Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/83952/Gau-26111.inp" -scrdir="/home/rzepa/run/83952/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26112. 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 21-Nov-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5799117.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mn 0.25079 0.35108 -0.34772 Cl 1.96703 3.60836 2.97171 O -0.34158 -1.41237 0.09649 O 1.92985 -0.2152 0.01167 N -1.12562 1.13064 0.73696 N 0.85899 2.20155 -0.4621 C -1.32965 -1.84016 0.82743 C -1.5398 -3.24772 1.01456 C -2.66657 -3.63334 1.71662 H -2.86129 -4.68849 1.85618 C -3.58061 -2.73186 2.29028 C -3.35078 -1.39146 2.17006 H -4.02372 -0.66712 2.61582 C -2.23532 -0.92987 1.43703 C -2.0668 0.47817 1.3454 H -2.81977 1.06468 1.86637 C -1.05939 2.61019 0.8558 H -0.42511 2.82442 1.72547 C -2.39295 3.33619 0.99716 H -2.90104 3.05096 1.92088 H -3.04603 3.06065 0.16064 C -2.15808 4.85065 1.01826 H -1.60899 5.11242 1.93048 H -3.12183 5.36271 1.06961 C -1.36676 5.3287 -0.1985 H -1.1863 6.40415 -0.13117 H -1.95665 5.16009 -1.10756 C -0.03098 4.59006 -0.31683 H 0.50062 4.91557 -1.21523 H 0.59785 4.81346 0.5526 C -0.29657 3.09452 -0.37682 H -0.90805 2.87767 -1.26295 C 2.06615 2.61761 -0.51533 H 2.26652 3.68663 -0.5378 C 3.2062 1.73959 -0.56911 C 4.45308 2.31151 -0.86501 H 4.51641 3.38202 -1.02802 C 5.56799 1.51615 -0.95998 C 5.44356 0.14096 -0.74173 H 6.33762 -0.46258 -0.82362 C 4.24039 -0.47387 -0.42336 C 3.086 0.35205 -0.3321 O -0.14466 0.29964 -1.88258 H 6.53426 1.94159 -1.20058 H -4.43955 -3.10569 2.83264 C -0.89693 -1.00473 -2.90645 C -2.00062 -1.38304 -2.1474 H -1.98368 -2.34903 -1.65741 C -3.13615 -0.5527 -1.88098 C -3.2152 0.78779 -2.31475 C -4.17067 -1.06903 -1.07986 C -4.29034 1.5739 -1.94942 H -2.42314 1.21369 -2.91786 C -5.2508 -0.27932 -0.72554 H -4.10433 -2.0918 -0.7299 C -5.30785 1.04315 -1.15392 H -4.3407 2.60553 -2.27644 H -6.04003 -0.6845 -0.10038 H -6.1466 1.6661 -0.867 C 4.16153 -1.98116 -0.14892 C -0.51025 -4.28284 0.53561 C 3.12829 -2.64123 -1.08256 H 2.13209 -2.22836 -0.93997 H 3.42213 -2.50112 -2.1279 H 3.08456 -3.71651 -0.88465 C 3.79461 -2.19154 1.33271 H 4.57792 -1.7769 1.97476 H 2.85043 -1.70854 1.58198 H 3.7052 -3.26002 1.55091 C 5.50495 -2.68444 -0.39327 H 6.29193 -2.3172 0.27166 H 5.38294 -3.75321 -0.19656 H 5.84246 -2.57417 -1.42842 C 0.81673 -3.99849 1.25857 H 1.58018 -4.71528 0.94133 H 1.17474 -2.99819 1.02729 H 0.69209 -4.08876 2.34179 C -0.28986 -4.22146 -0.98559 H -1.21788 -4.43877 -1.52379 H 0.08782 -3.24795 -1.29074 H 0.44708 -4.97491 -1.27809 C -0.93596 -5.71758 0.87575 H -1.0491 -5.86988 1.95245 H -1.87223 -5.99656 0.3836 H -0.1616 -6.40517 0.52652 H -1.02587 -0.3125 -3.72733 H -0.09662 -1.72221 -3.03145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 271 maximum allowed number of steps= 522. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.250786 -0.351082 -0.347717 2 17 0 -1.967033 -3.608356 2.971714 3 8 0 0.341578 1.412372 0.096492 4 8 0 -1.929852 0.215201 0.011674 5 7 0 1.125615 -1.130638 0.736959 6 7 0 -0.858992 -2.201551 -0.462099 7 6 0 1.329647 1.840157 0.827429 8 6 0 1.539800 3.247718 1.014555 9 6 0 2.666572 3.633339 1.716618 10 1 0 2.861285 4.688493 1.856184 11 6 0 3.580611 2.731863 2.290277 12 6 0 3.350777 1.391461 2.170064 13 1 0 4.023723 0.667122 2.615817 14 6 0 2.235318 0.929868 1.437030 15 6 0 2.066797 -0.478171 1.345404 16 1 0 2.819773 -1.064676 1.866372 17 6 0 1.059387 -2.610185 0.855799 18 1 0 0.425109 -2.824416 1.725465 19 6 0 2.392948 -3.336194 0.997163 20 1 0 2.901038 -3.050959 1.920883 21 1 0 3.046028 -3.060654 0.160644 22 6 0 2.158076 -4.850648 1.018261 23 1 0 1.608989 -5.112420 1.930478 24 1 0 3.121830 -5.362712 1.069611 25 6 0 1.366758 -5.328696 -0.198497 26 1 0 1.186300 -6.404153 -0.131169 27 1 0 1.956647 -5.160086 -1.107561 28 6 0 0.030982 -4.590059 -0.316834 29 1 0 -0.500621 -4.915567 -1.215234 30 1 0 -0.597847 -4.813457 0.552603 31 6 0 0.296572 -3.094525 -0.376817 32 1 0 0.908047 -2.877667 -1.262946 33 6 0 -2.066147 -2.617607 -0.515329 34 1 0 -2.266518 -3.686629 -0.537797 35 6 0 -3.206199 -1.739592 -0.569110 36 6 0 -4.453082 -2.311512 -0.865009 37 1 0 -4.516409 -3.382021 -1.028022 38 6 0 -5.567985 -1.516150 -0.959975 39 6 0 -5.443558 -0.140964 -0.741730 40 1 0 -6.337622 0.462582 -0.823621 41 6 0 -4.240388 0.473872 -0.423361 42 6 0 -3.086003 -0.352046 -0.332096 43 8 0 0.144657 -0.299639 -1.882577 44 1 0 -6.534264 -1.941586 -1.200581 45 1 0 4.439550 3.105693 2.832644 46 6 0 0.896930 1.004726 -2.906445 47 6 0 2.000625 1.383037 -2.147404 48 1 0 1.983681 2.349025 -1.657407 49 6 0 3.136153 0.552697 -1.880977 50 6 0 3.215198 -0.787785 -2.314752 51 6 0 4.170672 1.069036 -1.079863 52 6 0 4.290344 -1.573898 -1.949420 53 1 0 2.423143 -1.213691 -2.917861 54 6 0 5.250803 0.279324 -0.725544 55 1 0 4.104325 2.091802 -0.729898 56 6 0 5.307853 -1.043145 -1.153922 57 1 0 4.340702 -2.605526 -2.276436 58 1 0 6.040033 0.684502 -0.100384 59 1 0 6.146601 -1.666101 -0.867004 60 6 0 -4.161525 1.981159 -0.148924 61 6 0 0.510248 4.282836 0.535610 62 6 0 -3.128287 2.641234 -1.082558 63 1 0 -2.132092 2.228361 -0.939966 64 1 0 -3.422134 2.501116 -2.127904 65 1 0 -3.084562 3.716508 -0.884652 66 6 0 -3.794614 2.191536 1.332710 67 1 0 -4.577921 1.776901 1.974756 68 1 0 -2.850434 1.708535 1.581976 69 1 0 -3.705196 3.260019 1.550913 70 6 0 -5.504952 2.684434 -0.393270 71 1 0 -6.291929 2.317194 0.271664 72 1 0 -5.382937 3.753205 -0.196562 73 1 0 -5.842460 2.574165 -1.428422 74 6 0 -0.816728 3.998488 1.258567 75 1 0 -1.580180 4.715280 0.941327 76 1 0 -1.174740 2.998187 1.027288 77 1 0 -0.692086 4.088757 2.341794 78 6 0 0.289858 4.221460 -0.985586 79 1 0 1.217882 4.438772 -1.523786 80 1 0 -0.087820 3.247945 -1.290744 81 1 0 -0.447079 4.974909 -1.278092 82 6 0 0.935961 5.717575 0.875751 83 1 0 1.049098 5.869884 1.952447 84 1 0 1.872227 5.996556 0.383601 85 1 0 0.161598 6.405170 0.526523 86 1 0 1.025872 0.312501 -3.727325 87 1 0 0.096620 1.722211 -3.031446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0896769 0.0787442 0.0525877 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6711.4186403914 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6711.3097033336 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73537203. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 4949 1312. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 4920. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 4949 1312. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02334 SCF Done: E(RwB97XD) = -3344.62757980 A.U. after 26 cycles NFock= 26 Conv=0.55D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1074 NBasis= 1074 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1074 NOA= 170 NOB= 170 NVA= 904 NVB= 904 **** Warning!!: The largest alpha MO coefficient is 0.10710090D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 261 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 1.13D-01 8.56D-02. AX will form 72 AO Fock derivatives at one time. 258 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 6.37D-02 4.88D-02. 258 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 3.29D-03 9.36D-03. 258 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 8.18D-05 1.35D-03. 258 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 1.20D-06 1.09D-04. 258 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 1.14D-08 9.99D-06. 245 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 9.23D-11 7.34D-07. 110 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 6.27D-13 5.53D-08. 18 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 6.69D-15 4.34D-09. 10 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 2.89D-15 1.92D-09. 10 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 4.69D-15 3.25D-09. 8 vectors produced by pass 11 Test12= 1.54D-13 1.00D-09 XBig12= 3.26D-15 2.36D-09. 6 vectors produced by pass 12 Test12= 1.54D-13 1.00D-09 XBig12= 1.63D-15 2.03D-09. 3 vectors produced by pass 13 Test12= 1.54D-13 1.00D-09 XBig12= 1.37D-15 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.48D-16 Solved reduced A of dimension 1961 with 264 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75638-101.60869 -27.53446 -23.61973 -23.60306 Alpha occ. eigenvalues -- -23.58484 -19.31887 -19.26310 -19.25273 -14.49070 Alpha occ. eigenvalues -- -14.48076 -10.37460 -10.37001 -10.36511 -10.36434 Alpha occ. eigenvalues -- -10.34170 -10.33926 -10.33738 -10.33712 -10.32210 Alpha occ. eigenvalues -- -10.31453 -10.31428 -10.31352 -10.30808 -10.30746 Alpha occ. eigenvalues -- -10.30602 -10.30498 -10.30490 -10.30475 -10.30322 Alpha occ. eigenvalues -- -10.30198 -10.30171 -10.30095 -10.30086 -10.29703 Alpha occ. eigenvalues -- -10.29261 -10.28935 -10.28860 -10.28850 -10.28485 Alpha occ. eigenvalues -- -10.28420 -10.26864 -10.26780 -10.26605 -10.26258 Alpha occ. eigenvalues -- -10.26088 -10.25966 -9.47706 -7.21997 -7.21995 Alpha occ. eigenvalues -- -7.21978 -3.34523 -2.22935 -2.19563 -2.16630 Alpha occ. eigenvalues -- -1.14431 -1.13816 -1.08761 -1.07960 -1.06195 Alpha occ. eigenvalues -- -0.99141 -0.97487 -0.97065 -0.95052 -0.92758 Alpha occ. eigenvalues -- -0.92471 -0.92335 -0.88872 -0.87851 -0.87238 Alpha occ. eigenvalues -- -0.85296 -0.85137 -0.84807 -0.83806 -0.83697 Alpha occ. eigenvalues -- -0.79444 -0.78780 -0.78525 -0.78142 -0.77835 Alpha occ. eigenvalues -- -0.76808 -0.76716 -0.75389 -0.72781 -0.72403 Alpha occ. eigenvalues -- -0.72313 -0.72183 -0.71237 -0.68326 -0.68028 Alpha occ. eigenvalues -- -0.67298 -0.66117 -0.65491 -0.64542 -0.63294 Alpha occ. eigenvalues -- -0.62980 -0.61168 -0.61150 -0.60239 -0.59684 Alpha occ. eigenvalues -- -0.59248 -0.57867 -0.57241 -0.57109 -0.56813 Alpha occ. eigenvalues -- -0.56345 -0.55869 -0.55628 -0.55368 -0.54947 Alpha occ. eigenvalues -- -0.54669 -0.54271 -0.53903 -0.53414 -0.53183 Alpha occ. eigenvalues -- -0.53018 -0.52580 -0.52267 -0.52153 -0.51988 Alpha occ. eigenvalues -- -0.51550 -0.51168 -0.50515 -0.50281 -0.49553 Alpha occ. eigenvalues -- -0.49276 -0.48492 -0.48117 -0.48018 -0.47904 Alpha occ. eigenvalues -- -0.47499 -0.46939 -0.46349 -0.46164 -0.45988 Alpha occ. eigenvalues -- -0.45725 -0.45445 -0.45366 -0.45280 -0.45065 Alpha occ. eigenvalues -- -0.44868 -0.44519 -0.44398 -0.44033 -0.43541 Alpha occ. eigenvalues -- -0.43231 -0.42980 -0.42894 -0.42503 -0.42042 Alpha occ. eigenvalues -- -0.41554 -0.41231 -0.41156 -0.40899 -0.40493 Alpha occ. eigenvalues -- -0.39879 -0.39349 -0.38899 -0.38597 -0.37507 Alpha occ. eigenvalues -- -0.35816 -0.33952 -0.33778 -0.33326 -0.32707 Alpha occ. eigenvalues -- -0.32637 -0.32228 -0.31013 -0.30466 -0.28864 Alpha virt. eigenvalues -- -0.08902 -0.03995 -0.02411 -0.00108 0.00270 Alpha virt. eigenvalues -- 0.03467 0.04180 0.05594 0.06344 0.06546 Alpha virt. eigenvalues -- 0.09939 0.10169 0.10602 0.10994 0.11844 Alpha virt. eigenvalues -- 0.12081 0.12752 0.12908 0.13154 0.13485 Alpha virt. eigenvalues -- 0.14088 0.14556 0.14902 0.15089 0.15804 Alpha virt. eigenvalues -- 0.16037 0.16406 0.16840 0.17273 0.17702 Alpha virt. eigenvalues -- 0.17815 0.18074 0.18335 0.18825 0.19070 Alpha virt. eigenvalues -- 0.19386 0.19842 0.19917 0.20247 0.20451 Alpha virt. eigenvalues -- 0.20602 0.21008 0.21386 0.21731 0.21941 Alpha virt. eigenvalues -- 0.22139 0.22317 0.22527 0.22758 0.23197 Alpha virt. eigenvalues -- 0.23565 0.23976 0.24050 0.24422 0.24792 Alpha virt. eigenvalues -- 0.24881 0.25432 0.25550 0.25677 0.26083 Alpha virt. eigenvalues -- 0.26352 0.27156 0.27447 0.27667 0.27967 Alpha virt. eigenvalues -- 0.28249 0.28854 0.29314 0.29439 0.29871 Alpha virt. eigenvalues -- 0.30295 0.30671 0.30895 0.31614 0.31732 Alpha virt. eigenvalues -- 0.31957 0.32304 0.32936 0.33366 0.33576 Alpha virt. eigenvalues -- 0.33871 0.34165 0.34705 0.35107 0.35176 Alpha virt. eigenvalues -- 0.35879 0.36074 0.36225 0.36781 0.36862 Alpha virt. eigenvalues -- 0.37267 0.37436 0.38236 0.38718 0.38758 Alpha virt. eigenvalues -- 0.39052 0.39398 0.40143 0.40565 0.40741 Alpha virt. eigenvalues -- 0.41456 0.41609 0.41777 0.42277 0.42393 Alpha virt. eigenvalues -- 0.42656 0.42983 0.43126 0.43857 0.43960 Alpha virt. eigenvalues -- 0.44135 0.44430 0.44910 0.45260 0.45644 Alpha virt. eigenvalues -- 0.45809 0.46210 0.46361 0.46614 0.47037 Alpha virt. eigenvalues -- 0.47145 0.47277 0.47749 0.47875 0.48467 Alpha virt. eigenvalues -- 0.48830 0.49187 0.49387 0.49488 0.49902 Alpha virt. eigenvalues -- 0.50088 0.50620 0.51088 0.51449 0.51732 Alpha virt. eigenvalues -- 0.51878 0.52029 0.52385 0.52719 0.53019 Alpha virt. eigenvalues -- 0.53267 0.54300 0.54766 0.55002 0.55589 Alpha virt. eigenvalues -- 0.55988 0.56154 0.56752 0.57043 0.57330 Alpha virt. eigenvalues -- 0.57759 0.58186 0.58359 0.58887 0.59329 Alpha virt. eigenvalues -- 0.59671 0.59897 0.60054 0.60367 0.60761 Alpha virt. eigenvalues -- 0.60882 0.61366 0.61582 0.61924 0.62391 Alpha virt. eigenvalues -- 0.63067 0.63380 0.63529 0.63599 0.64056 Alpha virt. eigenvalues -- 0.64458 0.64796 0.64907 0.65383 0.65740 Alpha virt. eigenvalues -- 0.65935 0.65988 0.66454 0.66639 0.66805 Alpha virt. eigenvalues -- 0.67118 0.67309 0.67610 0.67733 0.67891 Alpha virt. eigenvalues -- 0.68190 0.68548 0.68661 0.68842 0.68948 Alpha virt. eigenvalues -- 0.69166 0.69486 0.69661 0.69800 0.70087 Alpha virt. eigenvalues -- 0.70213 0.70462 0.70712 0.71080 0.71230 Alpha virt. eigenvalues -- 0.71391 0.71592 0.71722 0.72100 0.72228 Alpha virt. eigenvalues -- 0.72330 0.72529 0.72951 0.73123 0.73318 Alpha virt. eigenvalues -- 0.73875 0.74248 0.74366 0.74449 0.74703 Alpha virt. eigenvalues -- 0.74761 0.75274 0.75414 0.75806 0.76218 Alpha virt. eigenvalues -- 0.77007 0.77651 0.77725 0.77915 0.78165 Alpha virt. eigenvalues -- 0.78645 0.78948 0.79079 0.79586 0.79874 Alpha virt. eigenvalues -- 0.79918 0.80531 0.80969 0.81321 0.81613 Alpha virt. eigenvalues -- 0.82359 0.82828 0.82947 0.83462 0.84305 Alpha virt. eigenvalues -- 0.84439 0.85046 0.85676 0.86147 0.86948 Alpha virt. eigenvalues -- 0.86971 0.87256 0.88101 0.88647 0.88908 Alpha virt. eigenvalues -- 0.89289 0.89824 0.90243 0.90701 0.91286 Alpha virt. eigenvalues -- 0.91875 0.92196 0.92690 0.93624 0.94425 Alpha virt. eigenvalues -- 0.94575 0.95337 0.95883 0.95993 0.96485 Alpha virt. eigenvalues -- 0.97370 0.97989 0.98782 0.99468 0.99608 Alpha virt. eigenvalues -- 0.99846 0.99982 1.00883 1.01433 1.02240 Alpha virt. eigenvalues -- 1.02506 1.02923 1.03315 1.03870 1.04184 Alpha virt. eigenvalues -- 1.04930 1.05024 1.05109 1.05233 1.05401 Alpha virt. eigenvalues -- 1.05779 1.06326 1.06678 1.07451 1.07529 Alpha virt. eigenvalues -- 1.07896 1.08589 1.09120 1.09260 1.09685 Alpha virt. eigenvalues -- 1.10199 1.10540 1.11042 1.11194 1.12175 Alpha virt. eigenvalues -- 1.12399 1.13024 1.13781 1.14366 1.14785 Alpha virt. eigenvalues -- 1.14906 1.15515 1.16069 1.16592 1.17285 Alpha virt. eigenvalues -- 1.17539 1.17709 1.18085 1.18811 1.19888 Alpha virt. eigenvalues -- 1.20052 1.20418 1.20759 1.21002 1.21410 Alpha virt. eigenvalues -- 1.21502 1.22748 1.23014 1.23493 1.24320 Alpha virt. eigenvalues -- 1.24677 1.25179 1.25694 1.26670 1.27312 Alpha virt. eigenvalues -- 1.27712 1.28620 1.29078 1.30296 1.30984 Alpha virt. eigenvalues -- 1.31435 1.31934 1.32876 1.33484 1.33820 Alpha virt. eigenvalues -- 1.34324 1.34437 1.35253 1.35913 1.36586 Alpha virt. eigenvalues -- 1.37414 1.37829 1.39209 1.41199 1.42455 Alpha virt. eigenvalues -- 1.43319 1.43899 1.44961 1.45701 1.46103 Alpha virt. eigenvalues -- 1.46514 1.47200 1.47647 1.48319 1.48569 Alpha virt. eigenvalues -- 1.49230 1.49528 1.49939 1.50304 1.50671 Alpha virt. eigenvalues -- 1.51144 1.52336 1.53015 1.53275 1.53559 Alpha virt. eigenvalues -- 1.53702 1.53854 1.54679 1.54984 1.55072 Alpha virt. eigenvalues -- 1.55325 1.55477 1.55910 1.56300 1.56577 Alpha virt. eigenvalues -- 1.56718 1.57116 1.57228 1.57772 1.58035 Alpha virt. eigenvalues -- 1.58377 1.58687 1.58983 1.59221 1.59554 Alpha virt. eigenvalues -- 1.59899 1.60070 1.60400 1.60940 1.61011 Alpha virt. eigenvalues -- 1.61364 1.61462 1.61842 1.61947 1.62439 Alpha virt. eigenvalues -- 1.62837 1.62992 1.63308 1.63543 1.63804 Alpha virt. eigenvalues -- 1.64231 1.64965 1.65271 1.65591 1.65850 Alpha virt. eigenvalues -- 1.66098 1.66535 1.66958 1.67408 1.67737 Alpha virt. eigenvalues -- 1.68111 1.68600 1.69537 1.69719 1.70417 Alpha virt. eigenvalues -- 1.70489 1.70602 1.71264 1.71669 1.71822 Alpha virt. eigenvalues -- 1.72091 1.73055 1.73090 1.73622 1.73833 Alpha virt. eigenvalues -- 1.74059 1.74592 1.74834 1.75065 1.75697 Alpha virt. eigenvalues -- 1.75845 1.75941 1.76135 1.76695 1.77174 Alpha virt. eigenvalues -- 1.77784 1.78508 1.78825 1.79158 1.79326 Alpha virt. eigenvalues -- 1.79870 1.80264 1.80651 1.80956 1.81196 Alpha virt. eigenvalues -- 1.81553 1.81800 1.82438 1.82838 1.83178 Alpha virt. eigenvalues -- 1.83295 1.83638 1.83773 1.84522 1.84716 Alpha virt. eigenvalues -- 1.84922 1.85506 1.85673 1.86081 1.86485 Alpha virt. eigenvalues -- 1.86764 1.87156 1.87747 1.88428 1.89057 Alpha virt. eigenvalues -- 1.89180 1.90073 1.90474 1.90754 1.91468 Alpha virt. eigenvalues -- 1.91647 1.91856 1.92286 1.92642 1.93471 Alpha virt. eigenvalues -- 1.93924 1.94295 1.94495 1.95061 1.95574 Alpha virt. eigenvalues -- 1.95843 1.95975 1.96561 1.97017 1.97524 Alpha virt. eigenvalues -- 1.98098 1.98289 1.98417 1.99139 1.99434 Alpha virt. eigenvalues -- 1.99714 2.00072 2.00278 2.00900 2.01305 Alpha virt. eigenvalues -- 2.01475 2.02226 2.02883 2.03120 2.03502 Alpha virt. eigenvalues -- 2.03769 2.04163 2.04626 2.04913 2.05240 Alpha virt. eigenvalues -- 2.05489 2.05670 2.06233 2.06742 2.07141 Alpha virt. eigenvalues -- 2.07560 2.08144 2.08628 2.09298 2.09531 Alpha virt. eigenvalues -- 2.10713 2.11836 2.12183 2.12249 2.13509 Alpha virt. eigenvalues -- 2.14216 2.15077 2.15387 2.15870 2.16789 Alpha virt. eigenvalues -- 2.17091 2.17556 2.18479 2.18855 2.19233 Alpha virt. eigenvalues -- 2.19864 2.20379 2.20517 2.21721 2.21894 Alpha virt. eigenvalues -- 2.22454 2.23089 2.23851 2.24793 2.25202 Alpha virt. eigenvalues -- 2.26558 2.26837 2.27250 2.27681 2.28150 Alpha virt. eigenvalues -- 2.29698 2.30395 2.30705 2.30937 2.31115 Alpha virt. eigenvalues -- 2.31475 2.31791 2.31922 2.32111 2.32630 Alpha virt. eigenvalues -- 2.32972 2.34159 2.34723 2.35019 2.36492 Alpha virt. eigenvalues -- 2.36768 2.37009 2.37224 2.38545 2.39234 Alpha virt. eigenvalues -- 2.39932 2.40201 2.40492 2.40970 2.41191 Alpha virt. eigenvalues -- 2.41891 2.42299 2.42884 2.43476 2.43820 Alpha virt. eigenvalues -- 2.44658 2.45593 2.45731 2.46833 2.47015 Alpha virt. eigenvalues -- 2.47391 2.47831 2.48084 2.48790 2.49247 Alpha virt. eigenvalues -- 2.49613 2.50650 2.50888 2.51385 2.52410 Alpha virt. eigenvalues -- 2.52708 2.53287 2.54189 2.54858 2.55835 Alpha virt. eigenvalues -- 2.56193 2.56439 2.57118 2.57404 2.58198 Alpha virt. eigenvalues -- 2.58334 2.58564 2.59974 2.60177 2.60229 Alpha virt. eigenvalues -- 2.60749 2.61245 2.61431 2.62110 2.62499 Alpha virt. eigenvalues -- 2.62636 2.63434 2.63791 2.64176 2.64776 Alpha virt. eigenvalues -- 2.65064 2.65279 2.65861 2.66172 2.67052 Alpha virt. eigenvalues -- 2.67299 2.68091 2.68340 2.69065 2.69268 Alpha virt. eigenvalues -- 2.69629 2.70153 2.70622 2.70715 2.71033 Alpha virt. eigenvalues -- 2.71304 2.71764 2.71953 2.72258 2.72820 Alpha virt. eigenvalues -- 2.73193 2.73505 2.74376 2.74686 2.75210 Alpha virt. eigenvalues -- 2.75380 2.75605 2.75988 2.76595 2.77035 Alpha virt. eigenvalues -- 2.77453 2.77971 2.78059 2.78825 2.79347 Alpha virt. eigenvalues -- 2.79467 2.80132 2.80572 2.80824 2.81384 Alpha virt. eigenvalues -- 2.81869 2.82428 2.82603 2.82780 2.83204 Alpha virt. eigenvalues -- 2.83549 2.83976 2.84073 2.84518 2.84926 Alpha virt. eigenvalues -- 2.84945 2.86114 2.86210 2.86262 2.87278 Alpha virt. eigenvalues -- 2.87563 2.87772 2.87992 2.88724 2.89222 Alpha virt. eigenvalues -- 2.90363 2.90404 2.91484 2.91489 2.91962 Alpha virt. eigenvalues -- 2.92639 2.92883 2.93562 2.94068 2.94751 Alpha virt. eigenvalues -- 2.95271 2.95553 2.95968 2.97049 2.97367 Alpha virt. eigenvalues -- 2.97904 2.98525 2.99092 2.99544 2.99928 Alpha virt. eigenvalues -- 3.00174 3.00374 3.00873 3.02537 3.02873 Alpha virt. eigenvalues -- 3.03610 3.04552 3.05165 3.06002 3.07081 Alpha virt. eigenvalues -- 3.07137 3.07389 3.08345 3.08779 3.10910 Alpha virt. eigenvalues -- 3.11694 3.12185 3.12806 3.14394 3.14483 Alpha virt. eigenvalues -- 3.15922 3.16435 3.17556 3.18463 3.18900 Alpha virt. eigenvalues -- 3.20027 3.20263 3.20490 3.21773 3.22400 Alpha virt. eigenvalues -- 3.23188 3.24947 3.25737 3.26315 3.27042 Alpha virt. eigenvalues -- 3.28069 3.29404 3.29880 3.30566 3.31476 Alpha virt. eigenvalues -- 3.32571 3.33490 3.34081 3.34716 3.35356 Alpha virt. eigenvalues -- 3.36342 3.37149 3.37555 3.38076 3.39098 Alpha virt. eigenvalues -- 3.41801 3.43241 3.44486 3.45928 3.46330 Alpha virt. eigenvalues -- 3.46878 3.49783 3.51184 3.52589 3.54527 Alpha virt. eigenvalues -- 3.55309 3.57270 3.58264 3.60028 3.60154 Alpha virt. eigenvalues -- 3.61711 3.63488 3.64521 3.66115 3.66740 Alpha virt. eigenvalues -- 3.70450 3.71615 3.73364 3.74217 3.76238 Alpha virt. eigenvalues -- 3.77462 3.79861 3.80430 3.82068 3.85139 Alpha virt. eigenvalues -- 3.85838 3.87816 3.88020 3.88141 3.89054 Alpha virt. eigenvalues -- 3.89181 3.89476 3.89963 3.90494 3.90610 Alpha virt. eigenvalues -- 3.91174 3.91899 3.92143 3.92506 3.94430 Alpha virt. eigenvalues -- 3.95645 3.95902 3.96416 3.97865 3.99433 Alpha virt. eigenvalues -- 4.00059 4.01834 4.06378 4.10190 4.13242 Alpha virt. eigenvalues -- 4.13698 4.14464 4.17153 4.19470 4.19989 Alpha virt. eigenvalues -- 4.22634 4.22814 4.23338 4.24571 4.28047 Alpha virt. eigenvalues -- 4.34422 4.35021 4.36085 4.37827 4.38646 Alpha virt. eigenvalues -- 4.39262 4.39906 4.44014 4.46046 4.48629 Alpha virt. eigenvalues -- 4.53038 4.53877 4.55759 4.57063 4.59004 Alpha virt. eigenvalues -- 4.91744 4.92262 4.93313 4.99626 5.10534 Alpha virt. eigenvalues -- 5.10780 5.13005 5.17551 5.21015 5.35627 Alpha virt. eigenvalues -- 5.40915 5.46895 5.52309 5.53306 5.59622 Alpha virt. eigenvalues -- 5.66900 5.78018 5.78718 6.13834 7.65638 Alpha virt. eigenvalues -- 7.72328 7.83736 9.63273 23.64678 23.65666 Alpha virt. eigenvalues -- 23.68234 23.70226 23.91319 23.92768 23.93753 Alpha virt. eigenvalues -- 23.94080 23.95379 24.01032 24.01590 24.02668 Alpha virt. eigenvalues -- 24.03107 24.03473 24.04270 24.04569 24.05778 Alpha virt. eigenvalues -- 24.06412 24.07493 24.07745 24.07806 24.08713 Alpha virt. eigenvalues -- 24.09060 24.09309 24.10768 24.11810 24.12543 Alpha virt. eigenvalues -- 24.15425 24.15577 24.16528 24.18742 24.22668 Alpha virt. eigenvalues -- 24.23245 24.23951 24.31377 24.32457 24.32961 Alpha virt. eigenvalues -- 25.65549 25.67026 25.75970 31.05482 31.09251 Alpha virt. eigenvalues -- 31.14409 35.73057 35.75994 49.93191 50.11144 Alpha virt. eigenvalues -- 50.15964 134.39918 215.65166 713.78179 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.514372 2 Cl -0.972974 3 O -0.584180 4 O -0.597520 5 N -0.658451 6 N -0.583791 7 C 0.315154 8 C -0.062172 9 C -0.080790 10 H 0.139296 11 C -0.134770 12 C -0.065047 13 H 0.130159 14 C -0.250179 15 C 0.347029 16 H 0.166967 17 C 0.026546 18 H 0.205205 19 C -0.254788 20 H 0.149875 21 H 0.151449 22 C -0.239775 23 H 0.131889 24 H 0.140148 25 C -0.236057 26 H 0.140030 27 H 0.130621 28 C -0.276230 29 H 0.152263 30 H 0.157863 31 C -0.024812 32 H 0.181612 33 C 0.308799 34 H 0.162720 35 C -0.200929 36 C -0.068761 37 H 0.130017 38 C -0.128741 39 C -0.090308 40 H 0.136165 41 C -0.050408 42 C 0.299938 43 O -0.456062 44 H 0.126781 45 H 0.126484 46 C -0.139524 47 C -0.059824 48 H 0.179317 49 C -0.080354 50 C -0.071629 51 C -0.089151 52 C -0.134498 53 H 0.148300 54 C -0.110422 55 H 0.153766 56 C -0.083762 57 H 0.148342 58 H 0.140882 59 H 0.145856 60 C -0.239276 61 C -0.234203 62 C -0.293913 63 H 0.142910 64 H 0.114145 65 H 0.117058 66 C -0.287977 67 H 0.116574 68 H 0.141743 69 H 0.122594 70 C -0.314430 71 H 0.126399 72 H 0.129216 73 H 0.128072 74 C -0.287917 75 H 0.117709 76 H 0.150628 77 H 0.115023 78 C -0.308462 79 H 0.123439 80 H 0.138760 81 H 0.125998 82 C -0.314871 83 H 0.128223 84 H 0.128115 85 H 0.129964 86 H 0.194238 87 H 0.188304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.514372 2 Cl -0.972974 3 O -0.584180 4 O -0.597520 5 N -0.658451 6 N -0.583791 7 C 0.315154 8 C -0.062172 9 C 0.058506 11 C -0.008286 12 C 0.065112 14 C -0.250179 15 C 0.513996 17 C 0.231751 19 C 0.046536 22 C 0.032262 25 C 0.034594 28 C 0.033896 31 C 0.156800 33 C 0.471519 35 C -0.200929 36 C 0.061256 38 C -0.001960 39 C 0.045858 41 C -0.050408 42 C 0.299938 43 O -0.456062 46 C 0.243018 47 C 0.119493 49 C -0.080354 50 C 0.076671 51 C 0.064616 52 C 0.013844 54 C 0.030460 56 C 0.062094 60 C -0.239276 61 C -0.234203 62 C 0.080201 66 C 0.092933 70 C 0.069258 74 C 0.095443 78 C 0.079735 82 C 0.071431 APT charges: 1 1 Mn 1.121787 2 Cl -0.990650 3 O -0.634262 4 O -0.674685 5 N -0.630707 6 N -0.831325 7 C 0.069343 8 C -0.068349 9 C -0.670489 10 H 1.057367 11 C -0.705114 12 C -0.767305 13 H 0.685502 14 C -0.219983 15 C -0.118983 16 H 0.695211 17 C -0.228589 18 H 0.440295 19 C -0.722006 20 H 0.497952 21 H 0.287011 22 C -1.442329 23 H 0.396755 24 H 0.944925 25 C -1.432137 26 H 1.061947 27 H 0.274473 28 C -0.986331 29 H 0.565619 30 H 0.399243 31 C -0.072729 32 H 0.330963 33 C -0.066872 34 H 0.815339 35 C -0.252433 36 C -0.773572 37 H 0.797945 38 C -0.734874 39 C -0.699573 40 H 1.096545 41 C -0.185233 42 C 0.043559 43 O -0.186416 44 H 1.317149 45 H 1.169450 46 C -0.925693 47 C -0.269986 48 H 0.331844 49 C -0.227812 50 C -0.464833 51 C -0.546574 52 C -0.512738 53 H 0.186831 54 C -0.633449 55 H 0.376990 56 C -0.710451 57 H 0.711121 58 H 0.936965 59 H 1.103519 60 C -0.171283 61 C -0.203423 62 C -0.606897 63 H -0.254261 64 H 0.489529 65 H 0.585113 66 C -0.820993 67 H 0.652853 68 H -0.290280 69 H 0.564914 70 C -2.098218 71 H 0.684970 72 H 0.564639 73 H 0.539179 74 C -0.783125 75 H 0.670753 76 H -0.200944 77 H 0.478825 78 C -0.885769 79 H 0.494729 80 H -0.203487 81 H 0.716316 82 C -2.017221 83 H 0.532478 84 H 0.546068 85 H 0.672282 86 H 0.622835 87 H 0.391248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.121787 2 Cl -0.990650 3 O -0.634262 4 O -0.674685 5 N -0.630707 6 N -0.831325 7 C 0.069343 8 C -0.068349 9 C 0.386878 11 C 0.464335 12 C -0.081803 14 C -0.219983 15 C 0.576228 17 C 0.211706 19 C 0.062957 22 C -0.100649 25 C -0.095717 28 C -0.021469 31 C 0.258234 33 C 0.748466 35 C -0.252433 36 C 0.024373 38 C 0.582275 39 C 0.396972 41 C -0.185233 42 C 0.043559 43 O -0.186416 46 C 0.088390 47 C 0.061859 49 C -0.227812 50 C -0.278002 51 C -0.169584 52 C 0.198384 54 C 0.303516 56 C 0.393068 60 C -0.171283 61 C -0.203423 62 C 0.213484 66 C 0.106495 70 C -0.309430 74 C 0.165509 78 C 0.121789 82 C -0.266393 Electronic spatial extent (au): = 22013.0239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.8044 Y= 9.1042 Z= -15.2505 Tot= 24.4510 Quadrupole moment (field-independent basis, Debye-Ang): XX= -234.5414 YY= -279.5207 ZZ= -303.9638 XY= -32.2231 XZ= 37.4630 YZ= 51.3093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.1339 YY= -6.8454 ZZ= -31.2885 XY= -32.2231 XZ= 37.4630 YZ= 51.3093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.5884 YYY= 131.5394 ZZZ= -182.6594 XYY= 153.1150 XXY= 20.9506 XXZ= -54.4033 XZZ= 123.0471 YZZ= 144.5232 YYZ= -197.4338 XYZ= -92.2606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12734.5696 YYYY= -12572.5080 ZZZZ= -3982.2626 XXXY= -200.8228 XXXZ= 518.5668 YYYX= -414.2588 YYYZ= 835.0700 ZZZX= 331.1705 ZZZY= 517.9503 XXYY= -4353.8897 XXZZ= -3174.8225 YYZZ= -3221.2761 XXYZ= 380.9002 YYXZ= 462.0216 ZZXY= -340.8170 N-N= 6.711309703334D+03 E-N=-2.128293901728D+04 KE= 3.335659531079D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 672.173 29.222 578.342 22.015 7.523 460.675 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000032291 -0.000022971 -0.000109787 2 17 -0.000070388 -0.000091166 0.000015312 3 8 0.000006740 0.000058705 -0.000052894 4 8 -0.000080754 0.000098298 0.000033249 5 7 0.000140953 -0.000005546 -0.000095457 6 7 0.000115613 0.000088900 -0.000018332 7 6 0.000034269 0.000008660 0.000016098 8 6 0.000043841 0.000073068 -0.000009559 9 6 0.000005520 -0.000029728 0.000002837 10 1 -0.000022778 0.000043467 0.000008424 11 6 -0.000034328 0.000066940 0.000007253 12 6 -0.000035889 -0.000034360 0.000010878 13 1 -0.000004577 0.000017804 0.000023369 14 6 -0.000002495 0.000014191 -0.000007442 15 6 -0.000088976 -0.000082245 0.000040359 16 1 -0.000050819 -0.000000274 0.000024593 17 6 0.000028180 0.000028967 -0.000019005 18 1 -0.000008429 0.000038632 -0.000019021 19 6 -0.000044528 0.000005601 -0.000023847 20 1 0.000021075 0.000030785 -0.000079065 21 1 0.000069222 0.000048163 0.000063363 22 6 0.000028161 0.000023362 0.000013062 23 1 -0.000058202 -0.000029663 -0.000105482 24 1 0.000028829 -0.000017923 -0.000018700 25 6 -0.000039298 0.000013456 -0.000063256 26 1 0.000004323 -0.000099529 -0.000012127 27 1 0.000080650 0.000030889 0.000100021 28 6 0.000034923 0.000042110 0.000037026 29 1 -0.000009739 -0.000005962 0.000040813 30 1 -0.000053579 -0.000024410 -0.000056084 31 6 -0.000009860 0.000000177 -0.000004368 32 1 0.000034238 0.000011679 0.000049954 33 6 -0.000123528 -0.000012657 -0.000007860 34 1 0.000000886 -0.000015272 0.000012825 35 6 -0.000030211 -0.000043315 0.000024607 36 6 0.000031733 -0.000007705 0.000015180 37 1 0.000005142 -0.000051335 0.000029754 38 6 -0.000008180 -0.000094067 0.000040912 39 6 0.000016580 0.000104578 -0.000003929 40 1 0.000011804 -0.000021720 0.000017150 41 6 0.000014934 -0.000057151 0.000034349 42 6 0.000030173 -0.000055883 0.000011284 43 8 0.000009296 -0.000006832 0.000139202 44 1 0.000014854 -0.000017562 0.000028715 45 1 -0.000024885 0.000006432 0.000028651 46 6 -0.000848746 0.000168334 0.000667271 47 6 -0.000183166 -0.000338762 0.000315667 48 1 0.000054724 0.000896651 -0.000599045 49 6 0.000539856 -0.000155740 -0.000375413 50 6 -0.000155820 -0.000315562 0.000216720 51 6 -0.000107239 0.000926063 -0.000381203 52 6 0.000044660 -0.000146763 0.000027607 53 1 0.000061660 -0.000100539 -0.000081318 54 6 -0.001003561 -0.000128303 0.000930694 55 1 -0.000078339 -0.001171766 0.000669996 56 6 0.000082731 -0.000187717 0.000046001 57 1 -0.000026434 -0.000021544 0.000045710 58 1 0.001194854 0.000372727 -0.001032295 59 1 -0.000072879 0.000237266 0.000001814 60 6 0.000032403 0.000012838 0.000049115 61 6 0.000009928 0.000045554 0.000016873 62 6 -0.000040670 -0.000023455 -0.000000872 63 1 0.000068944 -0.000039000 -0.000021788 64 1 0.000002145 0.000007336 0.000127319 65 1 -0.000024423 0.000116931 -0.000047836 66 6 -0.000062071 -0.000047076 -0.000100921 67 1 -0.000016111 -0.000010928 -0.000060805 68 1 0.000136332 -0.000123155 -0.000025109 69 1 -0.000026495 0.000150975 -0.000048166 70 6 0.000018310 0.000046068 -0.000083865 71 1 -0.000053319 -0.000025036 -0.000095319 72 1 -0.000025903 0.000215047 -0.000044769 73 1 -0.000036749 0.000004325 0.000220932 74 6 -0.000040969 0.000013497 0.000011259 75 1 0.000060880 -0.000091327 -0.000020363 76 1 0.000049401 0.000024664 -0.000006594 77 1 0.000007092 0.000020742 0.000130014 78 6 -0.000076271 -0.000010424 -0.000062909 79 1 -0.000034258 0.000005230 -0.000068447 80 1 -0.000004085 0.000126804 -0.000047972 81 1 0.000076384 -0.000111518 -0.000034534 82 6 0.000043539 -0.000020869 -0.000061815 83 1 0.000000596 0.000002248 0.000169341 84 1 -0.000089895 -0.000033942 -0.000093907 85 1 0.000091468 -0.000123957 -0.000020736 86 1 -0.000027507 0.000351747 -0.000503913 87 1 0.000416211 -0.000545257 0.000110552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194854 RMS 0.000217475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17004 0.00006 0.00012 0.00014 0.00037 Eigenvalues --- 0.00053 0.00060 0.00076 0.00084 0.00093 Eigenvalues --- 0.00102 0.00117 0.00134 0.00168 0.00184 Eigenvalues --- 0.00215 0.00223 0.00243 0.00269 0.00283 Eigenvalues --- 0.00312 0.00367 0.00396 0.00422 0.00431 Eigenvalues --- 0.00463 0.00501 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00850 Eigenvalues --- 0.00906 0.00973 0.01181 0.01241 0.01277 Eigenvalues --- 0.01320 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02165 0.02188 0.02229 0.02359 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03283 Eigenvalues --- 0.03322 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05005 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06405 0.06511 0.06641 0.06731 0.06811 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08281 Eigenvalues --- 0.08418 0.08919 0.08970 0.09609 0.09676 Eigenvalues --- 0.09736 0.09880 0.10216 0.10252 0.10745 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11888 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15927 0.16390 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18161 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19403 0.19509 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21866 Eigenvalues --- 0.22299 0.22928 0.23228 0.23607 0.23826 Eigenvalues --- 0.24327 0.24756 0.24950 0.25282 0.26782 Eigenvalues --- 0.27307 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32202 0.32971 0.35940 0.36554 Eigenvalues --- 0.40085 0.41547 0.41723 0.42297 0.42478 Eigenvalues --- 0.43471 0.45269 0.46271 0.47683 0.48567 Eigenvalues --- 0.49376 0.49970 0.52487 0.55143 0.58856 Eigenvalues --- 0.60995 0.62248 0.62528 0.63640 0.64562 Eigenvalues --- 0.65789 0.66977 0.67911 0.68051 0.68149 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72192 Eigenvalues --- 0.73049 0.75009 0.76090 0.76501 0.77307 Eigenvalues --- 0.79268 0.79470 0.81127 0.81189 0.81627 Eigenvalues --- 0.81664 0.82046 0.82099 0.82462 0.83257 Eigenvalues --- 0.83725 0.84405 0.85076 0.86025 0.86142 Eigenvalues --- 0.87320 0.87485 0.87684 0.87925 0.88307 Eigenvalues --- 0.88786 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09417 1.10010 1.10312 Eigenvalues --- 1.13232 1.19331 1.20528 1.24333 1.28766 Eigenvalues --- 1.30184 1.30579 1.30807 1.36040 1.50532 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49195 -0.41789 0.38462 0.37900 -0.35829 X43 Z47 Y47 Z6 Y3 1 -0.25746 0.14301 0.10044 -0.09499 -0.09000 RFO step: Lambda0=1.386506987D-08 Lambda=-8.33566298D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 TrRot= -0.000654 -0.001036 0.002024 0.830723 -0.000372 -0.830661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47392 0.00003 0.00000 0.00126 0.00073 0.47465 Y1 0.66345 -0.00002 0.00000 0.00115 0.00033 0.66378 Z1 -0.65709 -0.00011 0.00000 -0.00812 -0.00579 -0.66288 X2 3.71715 -0.00007 0.00000 -0.05778 -0.06027 3.65688 Y2 6.81880 -0.00009 0.00000 -0.07339 -0.07575 6.74305 Z2 5.61573 0.00002 0.00000 0.03612 0.04092 5.65665 X3 -0.64549 0.00001 0.00000 0.00036 -0.00017 -0.64566 Y3 -2.66900 0.00006 0.00000 0.00186 0.00073 -2.66826 Z3 0.18234 -0.00005 0.00000 -0.00511 -0.00398 0.17836 X4 3.64689 -0.00008 0.00000 0.00021 -0.00042 3.64647 Y4 -0.40667 0.00010 0.00000 0.00136 0.00054 -0.40613 Z4 0.02206 0.00003 0.00000 -0.00139 0.00144 0.02350 X5 -2.12710 0.00014 0.00000 -0.00051 -0.00164 -2.12875 Y5 2.13660 -0.00001 0.00000 0.00342 0.00187 2.13847 Z5 1.39265 -0.00010 0.00000 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-0.00003 0.00000 -0.01412 -0.01353 -2.31499 Y79 -8.38806 0.00001 0.00000 0.00501 0.00462 -8.38344 Z79 -2.87954 -0.00007 0.00000 -0.00042 -0.00128 -2.88082 X80 0.16595 0.00000 0.00000 -0.00831 -0.00796 0.15799 Y80 -6.13773 0.00013 0.00000 0.00017 -0.00019 -6.13791 Z80 -2.43915 -0.00005 0.00000 -0.00635 -0.00597 -2.44513 X81 0.84485 0.00008 0.00000 -0.01468 -0.01414 0.83072 Y81 -9.40122 -0.00011 0.00000 -0.00195 -0.00226 -9.40348 Z81 -2.41524 -0.00003 0.00000 -0.01079 -0.01114 -2.42638 X82 -1.76871 0.00004 0.00000 -0.00191 -0.00230 -1.77101 Y82 -10.80465 -0.00002 0.00000 0.00028 -0.00133 -10.80598 Z82 1.65493 -0.00006 0.00000 -0.00217 -0.00357 1.65136 X83 -1.98251 0.00000 0.00000 0.00526 0.00437 -1.97814 Y83 -11.09247 0.00000 0.00000 -0.00023 -0.00241 -11.09488 Z83 3.68959 0.00017 0.00000 -0.00111 -0.00263 3.68696 X84 -3.53800 -0.00009 0.00000 -0.00621 -0.00633 -3.54433 Y84 -11.33185 -0.00003 0.00000 0.00327 0.00181 -11.33004 Z84 0.72490 -0.00009 0.00000 0.00364 0.00166 0.72656 X85 -0.30538 0.00009 0.00000 -0.00597 -0.00611 -0.31149 Y85 -12.10402 -0.00012 0.00000 -0.00191 -0.00323 -12.10725 Z85 0.99498 -0.00002 0.00000 -0.00788 -0.00927 0.98572 X86 -1.93862 -0.00003 0.00000 -0.01014 -0.00899 -1.94761 Y86 -0.59054 0.00035 0.00000 -0.00951 -0.00873 -0.59927 Z86 -7.04362 -0.00050 0.00000 -0.00310 -0.00173 -7.04535 X87 -0.18259 0.00042 0.00000 -0.01355 -0.01256 -0.19515 Y87 -3.25451 -0.00055 0.00000 -0.01071 -0.01019 -3.26470 Z87 -5.72860 0.00011 0.00000 0.00522 0.00629 -5.72231 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.075754 0.001800 NO RMS Displacement 0.018475 0.001200 NO Predicted change in Energy=-4.398990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.247707 -0.356250 -0.352208 2 17 0 -1.891130 -3.590430 2.995550 3 8 0 0.322922 1.414800 0.090981 4 8 0 -1.933148 0.189185 0.010383 5 7 0 1.139642 -1.118033 0.730954 6 7 0 -0.833945 -2.214269 -0.462779 7 6 0 1.302221 1.855555 0.825968 8 6 0 1.494911 3.265839 1.012033 9 6 0 2.613397 3.665429 1.719710 10 1 0 2.795209 4.722906 1.858793 11 6 0 3.534855 2.775600 2.299853 12 6 0 3.321801 1.432476 2.179744 13 1 0 4.000971 0.716620 2.629815 14 6 0 2.216117 0.956950 1.440763 15 6 0 2.067812 -0.453121 1.346068 16 1 0 2.826464 -1.029679 1.870073 17 6 0 1.096049 -2.598817 0.846547 18 1 0 0.470782 -2.824220 1.719847 19 6 0 2.441114 -3.305902 0.976327 20 1 0 2.953606 -3.014103 1.895435 21 1 0 3.082685 -3.020903 0.134359 22 6 0 2.227909 -4.823546 0.998988 23 1 0 1.691357 -5.093163 1.916250 24 1 0 3.199269 -5.321926 1.040987 25 6 0 1.431836 -5.312957 -0.210125 26 1 0 1.265332 -6.390359 -0.139848 27 1 0 2.011172 -5.138304 -1.124645 28 6 0 0.086029 -4.591206 -0.317534 29 1 0 -0.449788 -4.924976 -1.210350 30 1 0 -0.531891 -4.820655 0.558140 31 6 0 0.332866 -3.092670 -0.381832 32 1 0 0.937005 -2.869789 -1.271422 33 6 0 -2.035959 -2.646295 -0.504905 34 1 0 -2.222451 -3.717916 -0.521344 35 6 0 -3.187817 -1.783858 -0.554397 36 6 0 -4.429273 -2.373615 -0.838051 37 1 0 -4.480154 -3.445927 -0.993095 38 6 0 -5.554783 -1.593140 -0.931184 39 6 0 -5.445780 -0.214868 -0.725434 40 1 0 -6.347618 0.377037 -0.806980 41 6 0 -4.248300 0.417401 -0.419620 42 6 0 -3.083579 -0.393529 -0.326683 43 8 0 0.148316 -0.299439 -1.886737 44 1 0 -6.517407 -2.032402 -1.161552 45 1 0 4.386177 3.160242 2.846748 46 6 0 0.888800 1.013978 -2.907692 47 6 0 1.986757 1.405509 -2.147367 48 1 0 1.956343 2.370584 -1.658965 49 6 0 3.131066 0.589835 -1.878162 50 6 0 3.228799 -0.747237 -2.317650 51 6 0 4.154283 1.113879 -1.067040 52 6 0 4.309585 -1.523315 -1.948256 53 1 0 2.445876 -1.178248 -2.929246 54 6 0 5.240247 0.333909 -0.708410 55 1 0 4.075143 2.134870 -0.709852 56 6 0 5.315197 -0.985724 -1.142268 57 1 0 4.373829 -2.552706 -2.279825 58 1 0 6.019228 0.746112 -0.078179 59 1 0 6.158136 -1.601901 -0.852133 60 6 0 -4.186982 1.927712 -0.159251 61 6 0 0.455827 4.288808 0.526838 62 6 0 -3.161205 2.591744 -1.098309 63 1 0 -2.160064 2.192750 -0.951825 64 1 0 -3.452952 2.438254 -2.142253 65 1 0 -3.130856 3.669198 -0.910591 66 6 0 -3.823864 2.155368 1.320402 67 1 0 -4.603247 1.737787 1.965228 68 1 0 -2.874887 1.684999 1.574831 69 1 0 -3.746119 3.226443 1.529290 70 6 0 -5.538349 2.612546 -0.410926 71 1 0 -6.320816 2.244490 0.258676 72 1 0 -5.428203 3.684663 -0.226924 73 1 0 -5.875161 2.486073 -1.444218 74 6 0 -0.870489 3.991109 1.245683 75 1 0 -1.639999 4.700727 0.926452 76 1 0 -1.217846 2.987441 1.012563 77 1 0 -0.750337 4.081621 2.329558 78 6 0 0.241007 4.222097 -0.995150 79 1 0 1.168226 4.448192 -1.531255 80 1 0 -0.125384 3.243815 -1.299361 81 1 0 -0.503068 4.967277 -1.291373 82 6 0 0.864255 5.729106 0.865637 83 1 0 0.971922 5.884558 1.942653 84 1 0 1.799100 6.017654 0.375934 85 1 0 0.083318 6.407554 0.512627 86 1 0 1.025622 0.324404 -3.730421 87 1 0 0.080598 1.723903 -3.031869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0897476 0.0787988 0.0526606 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6712.9417297295 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6712.8327339738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000940 -0.000300 -0.006355 Ang= 0.74 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73626348. Iteration 1 A*A^-1 deviation from unit magnitude is 1.12D-14 for 4949. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1701 144. Iteration 1 A^-1*A deviation from unit magnitude is 1.12D-14 for 4949. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 4440 1219. Error on total polarization charges = 0.02332 SCF Done: E(RwB97XD) = -3344.62762949 A.U. after 17 cycles NFock= 17 Conv=0.77D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000019498 -0.000022634 -0.000008310 2 17 -0.000026615 -0.000068813 -0.000005553 3 8 -0.000077688 0.000003988 -0.000022509 4 8 0.000011140 0.000008677 0.000078169 5 7 0.000082518 -0.000038617 -0.000039724 6 7 0.000027430 0.000102673 -0.000038720 7 6 0.000028935 0.000005822 -0.000007467 8 6 0.000000926 0.000009007 0.000004028 9 6 0.000013849 -0.000004555 -0.000006533 10 1 -0.000008450 0.000024456 0.000002686 11 6 -0.000005468 0.000010131 0.000004568 12 6 -0.000003596 0.000001387 0.000003349 13 1 0.000011990 0.000000927 0.000005040 14 6 0.000005519 0.000005183 0.000005755 15 6 -0.000010928 -0.000000225 0.000003032 16 1 -0.000010104 0.000007132 -0.000000512 17 6 -0.000030841 0.000006849 0.000015433 18 1 -0.000024089 0.000018089 0.000002635 19 6 -0.000015527 -0.000016514 0.000001062 20 1 0.000021087 -0.000017605 -0.000043595 21 1 0.000034744 0.000021591 0.000040502 22 6 0.000022987 0.000026302 -0.000013101 23 1 -0.000031321 -0.000010404 -0.000051412 24 1 0.000031979 -0.000017661 -0.000010559 25 6 -0.000014970 -0.000007304 -0.000015729 26 1 -0.000001129 -0.000021479 -0.000004530 27 1 0.000034122 0.000006527 0.000042918 28 6 0.000008549 0.000037950 0.000008109 29 1 -0.000024626 0.000000461 0.000028401 30 1 -0.000030628 0.000003388 -0.000054775 31 6 -0.000005009 -0.000003440 -0.000009532 32 1 0.000014383 0.000010330 0.000021678 33 6 -0.000034500 0.000014180 0.000014934 34 1 0.000015284 -0.000025875 0.000005053 35 6 0.000017932 -0.000013761 0.000019622 36 6 -0.000024646 -0.000003027 0.000017472 37 1 -0.000006674 -0.000017440 0.000011098 38 6 -0.000007114 -0.000018521 0.000016168 39 6 -0.000021936 0.000023460 0.000008686 40 1 0.000009383 -0.000024939 0.000008165 41 6 0.000031421 -0.000000631 0.000007646 42 6 0.000014711 -0.000024407 0.000005235 43 8 0.000006414 0.000011092 0.000019216 44 1 -0.000020383 -0.000016889 0.000019129 45 1 0.000006543 0.000001983 0.000000501 46 6 -0.000176618 0.000026784 0.000134627 47 6 -0.000035499 -0.000059027 0.000074922 48 1 -0.000007239 0.000189029 -0.000131394 49 6 0.000083044 -0.000043756 -0.000056265 50 6 -0.000034694 -0.000066358 0.000050027 51 6 0.000014282 0.000191212 -0.000090915 52 6 -0.000023913 -0.000050004 0.000014840 53 1 -0.000012545 -0.000045981 0.000003924 54 6 -0.000193083 -0.000006515 0.000169109 55 1 -0.000019159 -0.000233601 0.000106420 56 6 0.000043254 -0.000032850 -0.000006392 57 1 -0.000008910 -0.000018674 0.000014519 58 1 0.000262764 0.000088654 -0.000210650 59 1 -0.000000589 0.000051617 -0.000005393 60 6 0.000018312 -0.000006197 0.000014175 61 6 0.000004270 0.000007882 0.000001654 62 6 -0.000001822 -0.000017478 -0.000007469 63 1 -0.000010286 0.000026235 0.000010283 64 1 -0.000002289 0.000001127 0.000044982 65 1 -0.000004890 0.000050292 -0.000015973 66 6 -0.000009510 -0.000017425 -0.000026685 67 1 -0.000010042 -0.000008818 -0.000023193 68 1 0.000034518 -0.000028798 -0.000008012 69 1 -0.000005599 0.000048375 -0.000017536 70 6 0.000024469 0.000012594 -0.000028047 71 1 -0.000021140 -0.000008416 -0.000040121 72 1 -0.000001417 0.000081304 -0.000018841 73 1 -0.000013894 0.000001506 0.000076526 74 6 -0.000011766 0.000001996 0.000004244 75 1 0.000012751 -0.000013913 -0.000008108 76 1 -0.000008201 0.000001373 -0.000001897 77 1 0.000002224 0.000002945 0.000018741 78 6 -0.000017468 0.000001500 -0.000005678 79 1 0.000004257 -0.000002246 -0.000014155 80 1 -0.000014610 -0.000012717 -0.000017471 81 1 0.000010973 -0.000018402 -0.000006855 82 6 0.000010793 -0.000012818 -0.000017144 83 1 0.000003058 -0.000002570 0.000029264 84 1 -0.000013367 -0.000003327 -0.000017078 85 1 0.000017168 -0.000024417 -0.000003742 86 1 -0.000010950 0.000073014 -0.000098196 87 1 0.000088262 -0.000109976 0.000021223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262764 RMS 0.000047853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.17004 0.00007 0.00012 0.00013 0.00037 Eigenvalues --- 0.00053 0.00060 0.00076 0.00083 0.00093 Eigenvalues --- 0.00103 0.00118 0.00134 0.00168 0.00184 Eigenvalues --- 0.00215 0.00223 0.00243 0.00269 0.00283 Eigenvalues --- 0.00312 0.00367 0.00396 0.00422 0.00431 Eigenvalues --- 0.00463 0.00501 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00668 0.00718 0.00805 0.00850 Eigenvalues --- 0.00906 0.00973 0.01181 0.01241 0.01277 Eigenvalues --- 0.01320 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02359 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05005 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06731 0.06811 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09675 Eigenvalues --- 0.09736 0.09880 0.10216 0.10252 0.10745 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16390 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19402 0.19510 0.19829 Eigenvalues --- 0.19877 0.20271 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22928 0.23228 0.23607 0.23826 Eigenvalues --- 0.24327 0.24756 0.24950 0.25282 0.26782 Eigenvalues --- 0.27307 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35940 0.36554 Eigenvalues --- 0.40085 0.41547 0.41723 0.42298 0.42477 Eigenvalues --- 0.43473 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52487 0.55143 0.58856 Eigenvalues --- 0.60995 0.62247 0.62527 0.63639 0.64561 Eigenvalues --- 0.65789 0.66976 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76501 0.77307 Eigenvalues --- 0.79268 0.79473 0.81127 0.81188 0.81626 Eigenvalues --- 0.81664 0.82046 0.82100 0.82462 0.83258 Eigenvalues --- 0.83724 0.84405 0.85076 0.86026 0.86143 Eigenvalues --- 0.87319 0.87486 0.87683 0.87925 0.88307 Eigenvalues --- 0.88786 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30185 1.30579 1.30807 1.36040 1.50532 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49196 -0.41790 0.38461 0.37903 -0.35828 X43 Z47 Y47 Z6 Y3 1 -0.25745 0.14299 0.10044 -0.09497 -0.09000 RFO step: Lambda0=5.869879582D-11 Lambda=-2.13778654D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 TrRot= 0.000173 -0.000947 0.001979 0.717278 -0.000317 -0.717287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47465 0.00002 0.00000 0.00280 0.00314 0.47779 Y1 0.66378 -0.00002 0.00000 0.00074 -0.00008 0.66370 Z1 -0.66288 -0.00001 0.00000 -0.00378 -0.00155 -0.66443 X2 3.65688 -0.00003 0.00000 -0.03059 -0.03171 3.62517 Y2 6.74305 -0.00007 0.00000 -0.07592 -0.07808 6.66497 Z2 5.65665 -0.00001 0.00000 0.00466 0.00889 5.66554 X3 -0.64566 -0.00008 0.00000 -0.00133 -0.00122 -0.64688 Y3 -2.66826 0.00000 0.00000 0.00073 -0.00025 -2.66851 Z3 0.17836 -0.00002 0.00000 -0.00475 -0.00348 0.17488 X4 3.64647 0.00001 0.00000 0.00020 0.00036 3.64683 Y4 -0.40613 0.00001 0.00000 0.00314 0.00216 -0.40397 Z4 0.02350 0.00008 0.00000 0.01260 0.01537 0.03886 X5 -2.12875 0.00008 0.00000 0.00048 0.00034 -2.12840 Y5 2.13847 -0.00004 0.00000 0.00190 0.00069 2.13916 Z5 1.38237 -0.00004 0.00000 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0.00000 -0.01895 -0.01816 -2.33315 Y79 -8.38344 0.00000 0.00000 0.00080 0.00047 -8.38297 Z79 -2.88082 -0.00001 0.00000 0.00397 0.00364 -2.87718 X80 0.15799 -0.00001 0.00000 -0.01184 -0.01114 0.14685 Y80 -6.13791 -0.00001 0.00000 -0.00476 -0.00520 -6.14311 Z80 -2.44513 -0.00002 0.00000 -0.00724 -0.00650 -2.45163 X81 0.83072 0.00001 0.00000 -0.01944 -0.01877 0.81195 Y81 -9.40348 -0.00002 0.00000 -0.00631 -0.00675 -9.41023 Z81 -2.42638 -0.00001 0.00000 -0.00927 -0.00906 -2.43544 X82 -1.77101 0.00001 0.00000 -0.00074 -0.00105 -1.77206 Y82 -10.80598 -0.00001 0.00000 -0.00048 -0.00176 -10.80774 Z82 1.65136 -0.00002 0.00000 0.00285 0.00215 1.65351 X83 -1.97814 0.00000 0.00000 0.00902 0.00822 -1.96992 Y83 -11.09488 0.00000 0.00000 0.00006 -0.00164 -11.09652 Z83 3.68696 0.00003 0.00000 0.00402 0.00322 3.69017 X84 -3.54433 -0.00001 0.00000 -0.00584 -0.00594 -3.55028 Y84 -11.33004 0.00000 0.00000 0.00119 0.00012 -11.32992 Z84 0.72656 -0.00002 0.00000 0.01149 0.01026 0.73681 X85 -0.31149 0.00002 0.00000 -0.00523 -0.00540 -0.31688 Y85 -12.10725 -0.00002 0.00000 -0.00219 -0.00333 -12.11059 Z85 0.98572 0.00000 0.00000 -0.00397 -0.00460 0.98112 X86 -1.94761 -0.00001 0.00000 -0.00519 -0.00333 -1.95094 Y86 -0.59927 0.00007 0.00000 -0.00383 -0.00329 -0.60256 Z86 -7.04535 -0.00010 0.00000 0.00002 0.00141 -7.04395 X87 -0.19515 0.00009 0.00000 -0.00830 -0.00679 -0.20194 Y87 -3.26470 -0.00011 0.00000 -0.00679 -0.00654 -3.27124 Z87 -5.72231 0.00002 0.00000 -0.00035 0.00090 -5.72141 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.078076 0.001800 NO RMS Displacement 0.018495 0.001200 NO Predicted change in Energy=-1.201397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.245029 -0.361241 -0.354049 2 17 0 -1.833982 -3.566380 3.004805 3 8 0 0.306828 1.417405 0.084884 4 8 0 -1.935415 0.163866 0.015878 5 7 0 1.152304 -1.104904 0.728329 6 7 0 -0.809318 -2.226816 -0.459668 7 6 0 1.276900 1.870918 0.824270 8 6 0 1.453032 3.283658 1.008674 9 6 0 2.562843 3.696658 1.722441 10 1 0 2.732204 4.756249 1.860837 11 6 0 3.490609 2.818200 2.309869 12 6 0 3.293480 1.472607 2.190448 13 1 0 3.977865 0.765035 2.645710 14 6 0 2.197684 0.983736 1.445437 15 6 0 2.068096 -0.428004 1.349040 16 1 0 2.831767 -0.994897 1.876354 17 6 0 1.131002 -2.586534 0.841890 18 1 0 0.513887 -2.822154 1.718287 19 6 0 2.487070 -3.274282 0.962449 20 1 0 3.001432 -2.976058 1.878392 21 1 0 3.118928 -2.979124 0.116804 22 6 0 2.296105 -4.794952 0.984657 23 1 0 1.770203 -5.073501 1.905423 24 1 0 3.274971 -5.279142 1.019058 25 6 0 1.498630 -5.294873 -0.219255 26 1 0 1.347628 -6.374483 -0.148325 27 1 0 2.069036 -5.111810 -1.137721 28 6 0 0.142288 -4.591687 -0.317207 29 1 0 -0.395353 -4.932708 -1.206177 30 1 0 -0.466200 -4.829606 0.562812 31 6 0 0.368853 -3.090022 -0.383115 32 1 0 0.966181 -2.859890 -1.275427 33 6 0 -2.006227 -2.674253 -0.487639 34 1 0 -2.179703 -3.748110 -0.495966 35 6 0 -3.168996 -1.826416 -0.533930 36 6 0 -4.404627 -2.432972 -0.807084 37 1 0 -4.443706 -3.507064 -0.953152 38 6 0 -5.539499 -1.666323 -0.901979 39 6 0 -5.444999 -0.284908 -0.710742 40 1 0 -6.353521 0.296292 -0.795297 41 6 0 -4.253458 0.363786 -0.415677 42 6 0 -3.079898 -0.433375 -0.316816 43 8 0 0.148481 -0.300611 -1.889178 44 1 0 -6.498118 -2.118657 -1.123784 45 1 0 4.334084 3.213284 2.861531 46 6 0 0.879702 1.018843 -2.909735 47 6 0 1.972109 1.422467 -2.147804 48 1 0 1.931011 2.387750 -1.661410 49 6 0 3.124096 0.619169 -1.875320 50 6 0 3.238500 -0.715427 -2.317991 51 6 0 4.137858 1.152031 -1.057937 52 6 0 4.325916 -1.480776 -1.946038 53 1 0 2.463102 -1.152810 -2.934726 54 6 0 5.230010 0.382307 -0.695565 55 1 0 4.046870 2.171652 -0.698451 56 6 0 5.321428 -0.935076 -1.132901 57 1 0 4.403075 -2.508314 -2.280637 58 1 0 6.000924 0.801256 -0.060614 59 1 0 6.169223 -1.543427 -0.840193 60 6 0 -4.208338 1.877539 -0.172539 61 6 0 0.405626 4.294795 0.516249 62 6 0 -3.186419 2.541634 -1.115982 63 1 0 -2.181512 2.154997 -0.962172 64 1 0 -3.473327 2.373199 -2.159009 65 1 0 -3.168148 3.621461 -0.940550 66 6 0 -3.852666 2.125153 1.305641 67 1 0 -4.630403 1.707369 1.952366 68 1 0 -2.900314 1.666334 1.568477 69 1 0 -3.785548 3.199136 1.502999 70 6 0 -5.565817 2.545455 -0.436683 71 1 0 -6.346338 2.178981 0.236082 72 1 0 -5.466795 3.621093 -0.267160 73 1 0 -5.898712 2.401284 -1.468967 74 6 0 -0.920864 3.983989 1.229086 75 1 0 -1.696734 4.684107 0.904167 76 1 0 -1.255458 2.975912 0.996417 77 1 0 -0.807447 4.078154 2.313429 78 6 0 0.198509 4.223285 -1.006636 79 1 0 1.125865 4.457269 -1.539155 80 1 0 -0.157325 3.241069 -1.310744 81 1 0 -0.551285 4.960887 -1.307564 82 6 0 0.796882 5.740086 0.854362 83 1 0 0.897423 5.898691 1.931676 84 1 0 1.731048 6.037772 0.368709 85 1 0 0.010408 6.409479 0.496209 86 1 0 1.024777 0.329650 -3.731588 87 1 0 0.064859 1.721020 -3.036328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898745 0.0788862 0.0527377 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.2473019291 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.1382231934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001244 -0.000066 -0.005876 Ang= 0.69 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73388748. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3926 2063. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 4473 1196. Error on total polarization charges = 0.02328 SCF Done: E(RwB97XD) = -3344.62764505 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000028870 0.000013399 0.000030760 2 17 0.000006039 -0.000038624 0.000041259 3 8 -0.000089164 -0.000011152 0.000041624 4 8 -0.000006749 -0.000021513 -0.000020935 5 7 0.000034613 -0.000027542 0.000023359 6 7 0.000165014 0.000145745 -0.000008568 7 6 0.000015930 0.000009073 -0.000009255 8 6 -0.000028716 -0.000009714 0.000014833 9 6 0.000012568 0.000019967 -0.000010271 10 1 0.000021523 -0.000014898 -0.000014507 11 6 0.000007693 -0.000014925 -0.000008940 12 6 0.000021804 0.000017485 -0.000015998 13 1 0.000009247 -0.000001811 -0.000011430 14 6 -0.000008628 0.000000795 0.000004486 15 6 0.000027221 0.000029467 -0.000018983 16 1 -0.000010992 0.000010042 -0.000014891 17 6 -0.000028985 0.000005226 0.000028670 18 1 -0.000034538 -0.000011429 -0.000025102 19 6 0.000006943 -0.000043008 0.000004300 20 1 0.000037775 -0.000014796 -0.000030602 21 1 0.000040158 0.000026775 0.000057002 22 6 0.000004966 0.000017029 0.000008476 23 1 -0.000031615 -0.000014415 -0.000055254 24 1 0.000060696 -0.000032444 -0.000004522 25 6 0.000001362 -0.000017661 -0.000010489 26 1 0.000002102 -0.000003410 -0.000004784 27 1 0.000026610 0.000006046 0.000048857 28 6 -0.000015111 0.000037760 0.000011656 29 1 -0.000025927 0.000000282 0.000033498 30 1 -0.000030783 0.000005821 -0.000080725 31 6 0.000003168 0.000010694 0.000000815 32 1 0.000013204 0.000004626 0.000019870 33 6 -0.000160436 -0.000024549 0.000032440 34 1 -0.000011578 -0.000043835 -0.000053249 35 6 -0.000016400 -0.000005920 0.000010601 36 6 -0.000046469 0.000006155 0.000015157 37 1 -0.000015211 -0.000030764 0.000007865 38 6 0.000001205 -0.000059320 0.000014589 39 6 -0.000039993 0.000023751 0.000009141 40 1 0.000005003 -0.000029710 0.000004193 41 6 0.000073928 0.000007574 -0.000006720 42 6 0.000001330 0.000005426 0.000001753 43 8 0.000029673 -0.000007966 0.000004258 44 1 -0.000045688 -0.000032964 0.000013623 45 1 0.000025929 0.000004771 -0.000020391 46 6 -0.000000596 -0.000001495 0.000002888 47 6 -0.000002906 0.000010029 0.000005656 48 1 -0.000012353 0.000012682 -0.000007893 49 6 -0.000027850 -0.000008223 0.000024458 50 6 0.000006601 -0.000003859 0.000001740 51 6 0.000034507 0.000011011 -0.000028016 52 6 -0.000052667 -0.000033740 0.000003880 53 1 -0.000064444 -0.000022065 0.000022616 54 6 0.000003083 0.000018531 -0.000020156 55 1 0.000004715 0.000012186 -0.000024627 56 6 0.000039455 0.000002361 -0.000033645 57 1 -0.000007323 -0.000026206 0.000010410 58 1 0.000036137 0.000023048 -0.000024418 59 1 0.000013679 -0.000000341 -0.000010069 60 6 0.000006217 0.000009523 0.000010054 61 6 -0.000000222 0.000002788 -0.000000539 62 6 0.000010887 -0.000013901 -0.000002900 63 1 0.000026604 -0.000023517 0.000000610 64 1 -0.000005254 -0.000004323 0.000068590 65 1 -0.000006144 0.000071536 -0.000004609 66 6 -0.000003405 -0.000003881 -0.000026662 67 1 -0.000025914 -0.000014077 -0.000038792 68 1 0.000041649 -0.000061961 0.000015977 69 1 -0.000003823 0.000067212 -0.000013540 70 6 0.000038725 -0.000004025 -0.000019987 71 1 -0.000035919 -0.000017056 -0.000055206 72 1 0.000001055 0.000115704 -0.000016241 73 1 -0.000019058 -0.000012109 0.000098723 74 6 -0.000006311 -0.000009157 -0.000004287 75 1 -0.000003622 0.000006159 -0.000002856 76 1 -0.000021545 0.000017232 0.000005814 77 1 0.000001394 -0.000000394 -0.000018656 78 6 -0.000004750 -0.000002109 0.000006026 79 1 0.000016970 0.000003640 0.000006944 80 1 -0.000001948 -0.000039540 0.000005777 81 1 -0.000009314 0.000009726 0.000006608 82 6 -0.000010608 -0.000003948 0.000004088 83 1 -0.000000287 0.000000581 -0.000016658 84 1 0.000016971 0.000004863 0.000006274 85 1 -0.000010276 0.000006301 0.000005151 86 1 0.000000124 0.000001403 -0.000000566 87 1 0.000000176 0.000003872 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165014 RMS 0.000030855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.17004 0.00008 0.00011 0.00019 0.00035 Eigenvalues --- 0.00053 0.00060 0.00076 0.00082 0.00093 Eigenvalues --- 0.00103 0.00118 0.00134 0.00169 0.00184 Eigenvalues --- 0.00215 0.00223 0.00243 0.00269 0.00283 Eigenvalues --- 0.00312 0.00367 0.00396 0.00422 0.00431 Eigenvalues --- 0.00464 0.00501 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00668 0.00718 0.00805 0.00850 Eigenvalues --- 0.00906 0.00973 0.01181 0.01241 0.01277 Eigenvalues --- 0.01320 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02359 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06731 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07766 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09675 Eigenvalues --- 0.09735 0.09880 0.10216 0.10253 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16968 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19402 0.19510 0.19829 Eigenvalues --- 0.19877 0.20271 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22928 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24756 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35940 0.36553 Eigenvalues --- 0.40085 0.41547 0.41722 0.42299 0.42475 Eigenvalues --- 0.43474 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55142 0.58855 Eigenvalues --- 0.60995 0.62246 0.62526 0.63638 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72193 Eigenvalues --- 0.73049 0.75010 0.76090 0.76501 0.77307 Eigenvalues --- 0.79267 0.79474 0.81127 0.81187 0.81625 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83722 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87486 0.87683 0.87924 0.88306 Eigenvalues --- 0.88786 0.89268 0.93704 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00106 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30185 1.30579 1.30807 1.36040 1.50532 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49196 -0.41790 0.38461 0.37905 -0.35828 X43 Z47 Y47 Z6 Y3 1 -0.25743 0.14298 0.10043 -0.09496 -0.09000 RFO step: Lambda0=5.855052554D-12 Lambda=-6.31860342D-06. Linear search not attempted -- option 19 set. TrRot= -0.000378 -0.001048 0.000532 1.126248 -0.000324 -1.126292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47779 0.00003 0.00000 -0.00006 -0.00032 0.47747 Y1 0.66370 0.00001 0.00000 0.00232 0.00145 0.66515 Z1 -0.66443 0.00003 0.00000 0.00000 0.00080 -0.66363 X2 3.62517 0.00001 0.00000 -0.01070 -0.01158 3.61359 Y2 6.66497 -0.00004 0.00000 -0.06192 -0.06479 6.60018 Z2 5.66554 0.00004 0.00000 0.03640 0.03936 5.70491 X3 -0.64688 -0.00009 0.00000 -0.00135 -0.00187 -0.64875 Y3 -2.66851 -0.00001 0.00000 0.00293 0.00186 -2.66665 Z3 0.17488 0.00004 0.00000 0.00084 0.00050 0.17538 X4 3.64683 -0.00001 0.00000 0.00013 -0.00027 3.64656 Y4 -0.40397 -0.00002 0.00000 0.00114 -0.00007 -0.40404 Z4 0.03886 -0.00002 0.00000 -0.00198 -0.00106 0.03780 X5 -2.12840 0.00003 0.00000 -0.00042 -0.00090 -2.12930 Y5 2.13916 -0.00003 0.00000 0.00317 0.00182 2.14097 Z5 1.37568 0.00002 0.00000 -0.00165 -0.00079 1.37489 X6 1.62975 0.00017 0.00000 0.00005 -0.00003 1.62972 Y6 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0.00000 -0.00383 -0.00394 -8.38691 Z79 -2.87718 0.00001 0.00000 0.01035 0.00811 -2.86907 X80 0.14685 0.00000 0.00000 -0.00076 -0.00106 0.14579 Y80 -6.14311 -0.00004 0.00000 -0.00284 -0.00318 -6.14630 Z80 -2.45163 0.00001 0.00000 0.00429 0.00305 -2.44859 X81 0.81195 -0.00001 0.00000 -0.00047 -0.00092 0.81104 Y81 -9.41023 0.00001 0.00000 -0.00261 -0.00299 -9.41322 Z81 -2.43544 0.00001 0.00000 0.01042 0.00832 -2.42712 X82 -1.77206 -0.00001 0.00000 0.00435 0.00328 -1.76878 Y82 -10.80774 0.00000 0.00000 0.00480 0.00334 -10.80440 Z82 1.65351 0.00000 0.00000 0.01530 0.01243 1.66594 X83 -1.96992 0.00000 0.00000 0.00416 0.00279 -1.96713 Y83 -11.09652 0.00000 0.00000 0.00961 0.00756 -11.08895 Z83 3.69017 -0.00002 0.00000 0.01592 0.01294 3.70311 X84 -3.55028 0.00002 0.00000 0.00523 0.00426 -3.54601 Y84 -11.32992 0.00000 0.00000 0.00050 -0.00061 -11.33053 Z84 0.73681 0.00001 0.00000 0.01619 0.01291 0.74973 X85 -0.31688 -0.00001 0.00000 0.00592 0.00488 -0.31201 Y85 -12.11059 0.00001 0.00000 0.00479 0.00347 -12.10712 Z85 0.98112 0.00001 0.00000 0.01888 0.01583 0.99696 X86 -1.95094 0.00000 0.00000 0.00340 0.00398 -1.94696 Y86 -0.60256 0.00000 0.00000 -0.00148 -0.00039 -0.60295 Z86 -7.04395 0.00000 0.00000 -0.00056 -0.00048 -7.04442 X87 -0.20194 0.00000 0.00000 0.00417 0.00445 -0.19749 Y87 -3.27124 0.00000 0.00000 0.00037 0.00100 -3.27024 Z87 -5.72141 0.00000 0.00000 0.00238 0.00193 -5.71948 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.064791 0.001800 NO RMS Displacement 0.006521 0.001200 NO Predicted change in Energy=-3.468879D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244161 -0.364109 -0.354276 2 17 0 -1.819930 -3.537600 3.025283 3 8 0 0.303553 1.415948 0.084215 4 8 0 -1.936101 0.157234 0.014237 5 7 0 1.155322 -1.103884 0.727683 6 7 0 -0.803450 -2.231479 -0.459872 7 6 0 1.272425 1.871980 0.823570 8 6 0 1.443951 3.285077 1.009321 9 6 0 2.552795 3.701082 1.722726 10 1 0 2.718499 4.761135 1.862079 11 6 0 3.483915 2.825132 2.308448 12 6 0 3.291210 1.478989 2.187776 13 1 0 3.978208 0.773215 2.641821 14 6 0 2.196443 0.987250 1.443278 15 6 0 2.070609 -0.424783 1.346591 16 1 0 2.836746 -0.989796 1.872312 17 6 0 1.137328 -2.585342 0.842314 18 1 0 0.520406 -2.821116 1.718707 19 6 0 2.494621 -3.269931 0.964358 20 1 0 3.007609 -2.969332 1.880208 21 1 0 3.126362 -2.974623 0.118789 22 6 0 2.306924 -4.790943 0.988453 23 1 0 1.781640 -5.069426 1.909458 24 1 0 3.286729 -5.272913 1.023522 25 6 0 1.510676 -5.294258 -0.214752 26 1 0 1.361760 -6.374045 -0.142329 27 1 0 2.080740 -5.111411 -1.133354 28 6 0 0.153115 -4.593907 -0.314038 29 1 0 -0.383753 -4.937734 -1.202307 30 1 0 -0.454984 -4.831585 0.566252 31 6 0 0.376608 -3.091900 -0.382278 32 1 0 0.973517 -2.861753 -1.274815 33 6 0 -1.999076 -2.681525 -0.489921 34 1 0 -2.170072 -3.755716 -0.500420 35 6 0 -3.163842 -1.836534 -0.536177 36 6 0 -4.397707 -2.446510 -0.809362 37 1 0 -4.433669 -3.520670 -0.955326 38 6 0 -5.534764 -1.683146 -0.904265 39 6 0 -5.444136 -0.301526 -0.713588 40 1 0 -6.354193 0.277221 -0.798538 41 6 0 -4.254497 0.350527 -0.418692 42 6 0 -3.078711 -0.443247 -0.318958 43 8 0 0.148973 -0.302929 -1.889392 44 1 0 -6.492074 -2.138154 -1.125851 45 1 0 4.326414 3.222481 2.859883 46 6 0 0.875352 1.019225 -2.910511 47 6 0 1.966912 1.426474 -2.149378 48 1 0 1.922934 2.391576 -1.662921 49 6 0 3.122123 0.627435 -1.878070 50 6 0 3.241493 -0.706489 -2.321353 51 6 0 4.134428 1.164000 -1.061475 52 6 0 4.332331 -1.467602 -1.950849 53 1 0 2.467529 -1.146690 -2.937717 54 6 0 5.229851 0.398431 -0.700320 55 1 0 4.039754 2.183175 -0.701725 56 6 0 5.326213 -0.918353 -1.138319 57 1 0 4.413389 -2.494619 -2.286031 58 1 0 5.999497 0.820078 -0.065739 59 1 0 6.176631 -1.523472 -0.846636 60 6 0 -4.214014 1.864483 -0.176803 61 6 0 0.393056 4.293177 0.518340 62 6 0 -3.192458 2.530800 -1.118912 63 1 0 -2.186667 2.147441 -0.963037 64 1 0 -3.477041 2.360674 -2.162209 65 1 0 -3.177747 3.610710 -0.944305 66 6 0 -3.861745 2.114570 1.301636 67 1 0 -4.639369 1.695113 1.947290 68 1 0 -2.908481 1.659182 1.566910 69 1 0 -3.798238 3.188859 1.498004 70 6 0 -5.572952 2.528156 -0.444023 71 1 0 -6.353611 2.160392 0.227698 72 1 0 -5.477210 3.604094 -0.275604 73 1 0 -5.903658 2.381889 -1.476571 74 6 0 -0.932637 3.976317 1.229910 75 1 0 -1.711238 4.673204 0.904655 76 1 0 -1.262611 2.966873 0.996520 77 1 0 -0.820521 4.070487 2.314373 78 6 0 0.187073 4.223415 -1.004747 79 1 0 1.114084 4.460762 -1.536324 80 1 0 -0.165848 3.240683 -1.310562 81 1 0 -0.564606 4.959317 -1.305042 82 6 0 0.778884 5.739290 0.859149 83 1 0 0.879107 5.896178 1.936721 84 1 0 1.711741 6.041509 0.373853 85 1 0 -0.010205 6.406355 0.502505 86 1 0 1.022070 0.330435 -3.732408 87 1 0 0.057977 1.718581 -3.036358 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899176 0.0788214 0.0527844 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.1918991939 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.0828695787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000508 -0.000049 -0.001313 Ang= 0.16 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73359075. Iteration 1 A*A^-1 deviation from unit magnitude is 1.29D-14 for 4939. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 4604 399. Iteration 1 A^-1*A deviation from unit magnitude is 1.27D-14 for 4939. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 4937 4856. Error on total polarization charges = 0.02327 SCF Done: E(RwB97XD) = -3344.62764895 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000005280 -0.000003218 0.000010704 2 17 0.000011014 -0.000026410 -0.000032374 3 8 -0.000009855 -0.000007931 -0.000005224 4 8 -0.000016690 -0.000008762 0.000011230 5 7 0.000048130 0.000008617 -0.000017388 6 7 -0.000055050 0.000004828 0.000013085 7 6 0.000005364 -0.000005433 -0.000003555 8 6 0.000000917 0.000003986 -0.000006473 9 6 0.000000314 -0.000005798 -0.000005739 10 1 0.000006940 -0.000002422 -0.000007501 11 6 -0.000008574 0.000010814 -0.000000924 12 6 -0.000002948 -0.000007153 -0.000002955 13 1 -0.000009176 0.000005131 0.000001531 14 6 -0.000009635 0.000001662 0.000003027 15 6 -0.000017336 -0.000018416 0.000010602 16 1 -0.000004161 -0.000006664 0.000003739 17 6 0.000006542 0.000000330 -0.000008794 18 1 -0.000010820 -0.000001598 0.000025932 19 6 -0.000003083 0.000008068 0.000002049 20 1 -0.000001137 0.000002926 0.000006427 21 1 -0.000011024 -0.000013753 -0.000019161 22 6 0.000001836 0.000000160 0.000001585 23 1 0.000001164 0.000002230 0.000007526 24 1 -0.000004343 0.000003431 0.000003477 25 6 -0.000005722 0.000002920 0.000006955 26 1 -0.000001884 0.000001156 0.000004918 27 1 -0.000001740 0.000000092 0.000000502 28 6 -0.000006093 -0.000011435 -0.000005710 29 1 -0.000004153 0.000000177 0.000004666 30 1 -0.000002837 0.000033905 -0.000049329 31 6 -0.000004532 0.000005691 -0.000008310 32 1 0.000001089 0.000001830 0.000002763 33 6 0.000056301 -0.000000826 0.000017680 34 1 0.000012146 0.000016390 0.000031316 35 6 -0.000003713 -0.000006604 0.000014579 36 6 0.000003334 0.000003718 0.000001705 37 1 -0.000000030 0.000006803 -0.000002352 38 6 -0.000002397 0.000006181 0.000002011 39 6 0.000002081 -0.000001746 0.000002325 40 1 0.000000089 -0.000010384 0.000001226 41 6 0.000003875 -0.000000388 0.000001204 42 6 0.000004540 -0.000004419 0.000000455 43 8 0.000011747 -0.000000233 -0.000001263 44 1 -0.000000141 0.000001190 -0.000001502 45 1 -0.000003442 0.000000753 -0.000002868 46 6 0.000005840 0.000005785 -0.000002563 47 6 0.000001921 0.000004542 -0.000001906 48 1 -0.000001968 0.000001403 -0.000002854 49 6 0.000010029 0.000008400 -0.000014277 50 6 0.000013217 -0.000016425 -0.000001261 51 6 0.000001571 -0.000010209 -0.000000567 52 6 0.000005068 0.000020685 0.000007728 53 1 -0.000003597 -0.000006187 -0.000007802 54 6 -0.000008735 0.000015911 -0.000004662 55 1 -0.000001043 0.000004320 -0.000007760 56 6 -0.000002360 -0.000014948 0.000004946 57 1 0.000000957 -0.000009344 0.000003770 58 1 -0.000005374 -0.000000234 -0.000002005 59 1 -0.000009009 0.000002448 0.000001578 60 6 0.000006553 -0.000002533 0.000007368 61 6 0.000002626 -0.000004439 -0.000004175 62 6 -0.000006477 0.000002844 0.000001178 63 1 0.000015642 -0.000011017 -0.000001490 64 1 -0.000000167 0.000000013 0.000009032 65 1 -0.000003218 0.000000439 0.000001608 66 6 -0.000011042 0.000008519 -0.000005168 67 1 -0.000000577 0.000002976 -0.000001085 68 1 0.000015954 -0.000020138 0.000007871 69 1 -0.000003627 0.000004432 0.000000567 70 6 -0.000004236 0.000010484 0.000000684 71 1 0.000001183 0.000004774 -0.000001338 72 1 -0.000003940 0.000006608 0.000000944 73 1 -0.000001861 0.000002606 0.000012949 74 6 -0.000002548 0.000001005 0.000002685 75 1 0.000003621 -0.000002157 -0.000002096 76 1 -0.000008178 0.000001606 0.000001476 77 1 -0.000000638 0.000001127 -0.000006338 78 6 -0.000001138 0.000003333 0.000001815 79 1 0.000002756 0.000004512 -0.000001869 80 1 -0.000001284 -0.000012309 0.000002617 81 1 0.000003049 -0.000001446 0.000000274 82 6 -0.000002614 0.000009145 -0.000000968 83 1 0.000001990 -0.000000754 -0.000002367 84 1 0.000001229 0.000000159 -0.000004086 85 1 0.000006164 -0.000005765 -0.000003813 86 1 -0.000001502 0.000001586 0.000000379 87 1 0.000003574 -0.000001158 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056301 RMS 0.000010166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.17004 0.00007 0.00010 0.00018 0.00039 Eigenvalues --- 0.00051 0.00059 0.00075 0.00079 0.00097 Eigenvalues --- 0.00106 0.00118 0.00134 0.00168 0.00184 Eigenvalues --- 0.00216 0.00223 0.00243 0.00270 0.00285 Eigenvalues --- 0.00312 0.00367 0.00396 0.00422 0.00431 Eigenvalues --- 0.00464 0.00501 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00668 0.00718 0.00805 0.00850 Eigenvalues --- 0.00906 0.00973 0.01181 0.01241 0.01277 Eigenvalues --- 0.01319 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02359 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07199 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10253 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16968 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19402 0.19510 0.19829 Eigenvalues --- 0.19877 0.20271 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22928 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35939 0.36553 Eigenvalues --- 0.40085 0.41548 0.41723 0.42299 0.42475 Eigenvalues --- 0.43473 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55142 0.58855 Eigenvalues --- 0.60995 0.62245 0.62526 0.63637 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71556 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79474 0.81128 0.81188 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83721 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87486 0.87683 0.87924 0.88306 Eigenvalues --- 0.88787 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00106 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30184 1.30579 1.30807 1.36040 1.50532 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49196 -0.41790 0.38461 0.37904 -0.35827 X43 Z47 Y47 Z6 Y3 1 -0.25743 0.14298 0.10044 -0.09496 -0.09000 RFO step: Lambda0=1.187377974D-11 Lambda=-4.04416058D-06. Linear search not attempted -- option 19 set. TrRot= 0.000502 -0.000551 0.000048 -1.411316 0.000027 1.411224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47747 0.00001 0.00000 0.00031 0.00087 0.47834 Y1 0.66515 0.00000 0.00000 0.00269 0.00211 0.66726 Z1 -0.66363 0.00001 0.00000 0.00325 0.00331 -0.66032 X2 3.61359 0.00001 0.00000 0.02620 0.02733 3.64091 Y2 6.60018 -0.00003 0.00000 -0.03948 -0.04051 6.55967 Z2 5.70491 -0.00003 0.00000 -0.02738 -0.02717 5.67774 X3 -0.64875 -0.00001 0.00000 -0.00230 -0.00204 -0.65078 Y3 -2.66665 -0.00001 0.00000 0.00279 0.00229 -2.66436 Z3 0.17538 -0.00001 0.00000 0.00151 0.00149 0.17687 X4 3.64656 -0.00002 0.00000 -0.00099 -0.00053 3.64603 Y4 -0.40404 -0.00001 0.00000 0.00167 0.00079 -0.40325 Z4 0.03780 0.00001 0.00000 0.00782 0.00785 0.04565 X5 -2.12930 0.00005 0.00000 -0.00152 -0.00082 -2.13012 Y5 2.14097 0.00001 0.00000 0.00291 0.00251 2.14348 Z5 1.37489 -0.00002 0.00000 0.00121 0.00132 1.37621 X6 1.62972 -0.00006 0.00000 0.00042 0.00130 1.63102 Y6 4.16336 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-8.39125 Z79 -2.86907 0.00000 0.00000 0.00806 0.00790 -2.86117 X80 0.14579 0.00000 0.00000 -0.00116 -0.00123 0.14456 Y80 -6.14630 -0.00001 0.00000 -0.00205 -0.00255 -6.14884 Z80 -2.44859 0.00000 0.00000 0.00369 0.00357 -2.44501 X81 0.81104 0.00000 0.00000 0.00067 0.00030 0.81134 Y81 -9.41322 0.00000 0.00000 -0.00157 -0.00213 -9.41535 Z81 -2.42712 0.00000 0.00000 0.00945 0.00925 -2.41788 X82 -1.76878 0.00000 0.00000 0.00333 0.00286 -1.76592 Y82 -10.80440 0.00001 0.00000 0.00409 0.00366 -10.80074 Z82 1.66594 0.00000 0.00000 0.01285 0.01261 1.67856 X83 -1.96713 0.00000 0.00000 0.00244 0.00195 -1.96518 Y83 -11.08895 0.00000 0.00000 0.00853 0.00806 -11.08089 Z83 3.70311 0.00000 0.00000 0.01339 0.01314 3.71625 X84 -3.54601 0.00000 0.00000 0.00464 0.00411 -3.54191 Y84 -11.33053 0.00000 0.00000 -0.00037 -0.00062 -11.33115 Z84 0.74973 0.00000 0.00000 0.01293 0.01269 0.76242 X85 -0.31201 0.00001 0.00000 0.00545 0.00485 -0.30715 Y85 -12.10712 -0.00001 0.00000 0.00445 0.00390 -12.10322 Z85 0.99696 0.00000 0.00000 0.01674 0.01647 1.01342 X86 -1.94696 0.00000 0.00000 0.00562 0.00604 -1.94092 Y86 -0.60295 0.00000 0.00000 0.00355 0.00337 -0.59958 Z86 -7.04442 0.00000 0.00000 0.00134 0.00138 -7.04304 X87 -0.19749 0.00000 0.00000 0.00730 0.00748 -0.19001 Y87 -3.27024 0.00000 0.00000 0.00412 0.00374 -3.26650 Z87 -5.71948 0.00000 0.00000 0.00041 0.00037 -5.71911 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.040511 0.001800 NO RMS Displacement 0.007242 0.001200 NO Predicted change in Energy=-2.023433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244439 -0.365848 -0.352163 2 17 0 -1.840773 -3.511905 3.013338 3 8 0 0.307577 1.413620 0.084055 4 8 0 -1.934911 0.159257 0.017878 5 7 0 1.154463 -1.107193 0.729714 6 7 0 -0.806945 -2.232449 -0.455105 7 6 0 1.277270 1.868439 0.823071 8 6 0 1.450666 3.281280 1.008807 9 6 0 2.560707 3.695900 1.721130 10 1 0 2.727761 4.755769 1.860304 11 6 0 3.491292 2.818761 2.305925 12 6 0 3.296561 1.472859 2.185733 13 1 0 3.982969 0.766185 2.639291 14 6 0 2.200380 0.982554 1.442413 15 6 0 2.071863 -0.429294 1.346823 16 1 0 2.837619 -0.995271 1.872055 17 6 0 1.134337 -2.588587 0.845618 18 1 0 0.517834 -2.822471 1.722818 19 6 0 2.490739 -3.275153 0.966880 20 1 0 3.004715 -2.975230 1.882413 21 1 0 3.122395 -2.980855 0.120828 22 6 0 2.300805 -4.795889 0.991259 23 1 0 1.775284 -5.073489 1.912416 24 1 0 3.279904 -5.279318 1.026286 25 6 0 1.503710 -5.298209 -0.211790 26 1 0 1.353620 -6.377839 -0.139397 27 1 0 2.073817 -5.115920 -1.130473 28 6 0 0.146881 -4.596336 -0.310756 29 1 0 -0.390290 -4.938738 -1.199375 30 1 0 -0.461678 -4.834654 0.568919 31 6 0 0.371897 -3.094514 -0.378139 32 1 0 0.968510 -2.865060 -1.271057 33 6 0 -2.003535 -2.680564 -0.479350 34 1 0 -2.176746 -3.754454 -0.484587 35 6 0 -3.166685 -1.833390 -0.527421 36 6 0 -4.401555 -2.441827 -0.799179 37 1 0 -4.439667 -3.516506 -0.941099 38 6 0 -5.536842 -1.676310 -0.898324 39 6 0 -5.443242 -0.294085 -0.713406 40 1 0 -6.351796 0.286497 -0.801945 41 6 0 -4.252441 0.356542 -0.419781 42 6 0 -3.078634 -0.439518 -0.315189 43 8 0 0.147034 -0.306398 -1.887782 44 1 0 -6.494918 -2.130105 -1.119105 45 1 0 4.334905 3.215022 2.856414 46 6 0 0.875090 1.013326 -2.910679 47 6 0 1.967298 1.420991 -2.150701 48 1 0 1.924410 2.387005 -1.665997 49 6 0 3.122275 0.621753 -1.878876 50 6 0 3.240442 -0.713078 -2.319568 51 6 0 4.135708 1.159334 -1.064428 52 6 0 4.331117 -1.474167 -1.948478 53 1 0 2.465764 -1.153915 -2.934514 54 6 0 5.231066 0.393848 -0.702868 55 1 0 4.042003 2.179301 -0.706746 56 6 0 5.326156 -0.923890 -1.138131 57 1 0 4.411238 -2.501872 -2.281663 58 1 0 6.001630 0.816315 -0.069992 59 1 0 6.176511 -1.528928 -0.846084 60 6 0 -4.209355 1.871425 -0.183809 61 6 0 0.400509 4.290591 0.518844 62 6 0 -3.183358 2.532152 -1.125060 63 1 0 -2.178864 2.147346 -0.964652 64 1 0 -3.464932 2.358849 -2.168695 65 1 0 -3.166982 3.612703 -0.954322 66 6 0 -3.861610 2.126311 1.294912 67 1 0 -4.642456 1.711089 1.939465 68 1 0 -2.910330 1.669755 1.565361 69 1 0 -3.796273 3.201211 1.487470 70 6 0 -5.565978 2.537069 -0.458217 71 1 0 -6.349595 2.174272 0.212815 72 1 0 -5.468261 3.613610 -0.294479 73 1 0 -5.893809 2.386748 -1.491161 74 6 0 -0.925580 3.973798 1.229670 75 1 0 -1.703717 4.671268 0.904587 76 1 0 -1.255876 2.964652 0.995444 77 1 0 -0.813855 4.067158 2.314241 78 6 0 0.194963 4.222560 -1.004360 79 1 0 1.122442 4.459300 -1.535376 80 1 0 -0.159006 3.240526 -1.311239 81 1 0 -0.555792 4.959576 -1.304223 82 6 0 0.787114 5.736055 0.861478 83 1 0 0.887850 5.891344 1.939238 84 1 0 1.719866 6.038617 0.376209 85 1 0 -0.001856 6.403957 0.506121 86 1 0 1.021076 0.323156 -3.731549 87 1 0 0.058290 1.713206 -3.037421 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900615 0.0788354 0.0528028 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.5490777764 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6716.4400081619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000441 0.000185 0.000931 Ang= 0.12 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73270092. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 4912. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3968 3193. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 4912. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 4230 407. Error on total polarization charges = 0.02324 SCF Done: E(RwB97XD) = -3344.62764729 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000007343 -0.000003288 -0.000005588 2 17 -0.000018745 0.000021636 0.000062570 3 8 0.000034586 0.000000559 0.000000397 4 8 0.000030310 0.000006993 -0.000021031 5 7 -0.000038681 0.000020664 -0.000007405 6 7 0.000120640 0.000031614 0.000013144 7 6 -0.000005511 -0.000005285 0.000001155 8 6 0.000008625 0.000002947 -0.000008676 9 6 -0.000005215 -0.000008720 -0.000002979 10 1 -0.000007907 0.000005107 0.000001301 11 6 -0.000004283 0.000003462 -0.000003316 12 6 -0.000008700 -0.000009220 -0.000000355 13 1 -0.000004139 -0.000001007 0.000002006 14 6 0.000002099 -0.000001456 -0.000006443 15 6 -0.000007132 -0.000007195 0.000003125 16 1 0.000000724 0.000000269 0.000002152 17 6 0.000000178 0.000005910 0.000001678 18 1 0.000019503 -0.000006388 -0.000029680 19 6 -0.000001580 -0.000003711 -0.000004931 20 1 -0.000004541 -0.000001158 -0.000001748 21 1 0.000003783 -0.000000854 0.000006677 22 6 -0.000004065 -0.000003252 0.000003108 23 1 0.000000387 0.000000064 0.000000288 24 1 -0.000001073 -0.000002322 0.000000505 25 6 0.000004158 -0.000003667 -0.000000405 26 1 0.000001372 -0.000001350 -0.000001711 27 1 -0.000001817 -0.000000966 -0.000000899 28 6 -0.000002819 -0.000006224 0.000001646 29 1 0.000009303 0.000000275 -0.000007930 30 1 -0.000000923 -0.000011779 0.000020449 31 6 -0.000001879 -0.000005003 0.000006974 32 1 0.000000677 -0.000003429 0.000001999 33 6 -0.000106459 -0.000011894 0.000039453 34 1 -0.000023856 -0.000030613 -0.000069951 35 6 -0.000006835 -0.000017425 -0.000014066 36 6 0.000001942 0.000000752 0.000001899 37 1 -0.000001060 -0.000029205 0.000004409 38 6 0.000002579 -0.000044648 0.000009460 39 6 0.000002970 0.000033641 -0.000000813 40 1 0.000001699 0.000018194 0.000000198 41 6 0.000013546 -0.000002961 0.000003377 42 6 0.000000649 0.000011408 -0.000000408 43 8 -0.000008562 -0.000001236 -0.000000953 44 1 0.000003323 -0.000006098 0.000000986 45 1 -0.000009503 -0.000002846 0.000003268 46 6 0.000010128 0.000008641 -0.000001140 47 6 -0.000002405 -0.000003217 -0.000000597 48 1 0.000008247 -0.000004330 0.000004395 49 6 0.000018921 0.000002047 -0.000015154 50 6 0.000000474 0.000006758 -0.000004751 51 6 -0.000015572 -0.000004656 0.000008600 52 6 0.000025012 0.000009997 -0.000016795 53 1 0.000023272 0.000015579 -0.000011628 54 6 -0.000001301 -0.000011688 0.000005145 55 1 -0.000002301 -0.000009492 0.000011914 56 6 -0.000017840 -0.000000517 0.000009653 57 1 0.000004577 0.000013394 -0.000005196 58 1 -0.000016627 -0.000012195 0.000008552 59 1 -0.000005909 0.000000847 0.000003527 60 6 0.000014150 -0.000002711 0.000011028 61 6 0.000003194 -0.000003687 -0.000004339 62 6 -0.000002278 -0.000013089 0.000000456 63 1 0.000000849 0.000011950 0.000002047 64 1 -0.000000940 -0.000001892 0.000034400 65 1 -0.000005476 0.000024475 0.000001255 66 6 -0.000015115 0.000002590 -0.000009729 67 1 -0.000014141 -0.000002629 -0.000018225 68 1 0.000025861 -0.000020861 -0.000001572 69 1 -0.000006321 0.000025785 -0.000001855 70 6 0.000001269 0.000002025 -0.000002678 71 1 -0.000016814 -0.000007544 -0.000019279 72 1 -0.000005663 0.000045105 -0.000000944 73 1 -0.000007601 -0.000003205 0.000049088 74 6 -0.000000475 0.000004082 -0.000000741 75 1 0.000004833 -0.000003991 -0.000003041 76 1 0.000000460 -0.000003712 -0.000000429 77 1 -0.000000785 -0.000001228 -0.000001866 78 6 0.000002172 0.000002616 -0.000002517 79 1 -0.000002098 0.000001488 -0.000003674 80 1 0.000001583 0.000008956 0.000000405 81 1 0.000004982 -0.000003092 -0.000003383 82 6 0.000003485 0.000003309 -0.000006120 83 1 -0.000000749 -0.000000395 -0.000004106 84 1 -0.000002104 -0.000000141 -0.000005043 85 1 0.000004069 -0.000003491 -0.000006260 86 1 0.000003117 0.000000383 -0.000002064 87 1 0.000001437 -0.000002564 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120640 RMS 0.000016269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17004 0.00008 0.00013 0.00021 0.00039 Eigenvalues --- 0.00054 0.00059 0.00076 0.00079 0.00098 Eigenvalues --- 0.00115 0.00122 0.00134 0.00169 0.00184 Eigenvalues --- 0.00216 0.00223 0.00243 0.00271 0.00287 Eigenvalues --- 0.00312 0.00367 0.00397 0.00423 0.00431 Eigenvalues --- 0.00464 0.00502 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00850 Eigenvalues --- 0.00907 0.00973 0.01181 0.01241 0.01277 Eigenvalues --- 0.01319 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02359 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07199 0.07393 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10252 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16968 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19402 0.19510 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22928 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32200 0.32971 0.35939 0.36553 Eigenvalues --- 0.40085 0.41548 0.41722 0.42299 0.42474 Eigenvalues --- 0.43474 0.45269 0.46273 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55142 0.58855 Eigenvalues --- 0.60995 0.62244 0.62526 0.63636 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71556 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79474 0.81128 0.81187 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83721 0.84405 0.85074 0.86026 0.86143 Eigenvalues --- 0.87318 0.87485 0.87682 0.87924 0.88306 Eigenvalues --- 0.88787 0.89268 0.93704 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10312 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30184 1.30579 1.30807 1.36040 1.50532 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49197 -0.41789 0.38461 0.37905 -0.35827 X43 Z47 Y47 Z6 Y3 1 -0.25743 0.14298 0.10044 -0.09495 -0.08999 RFO step: Lambda0=3.262284609D-10 Lambda=-4.00853329D-06. Linear search not attempted -- option 19 set. TrRot= -0.000350 0.000170 0.000363 0.785899 -0.000080 -0.785845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47834 -0.00001 0.00000 0.00043 0.00008 0.47842 Y1 0.66726 0.00000 0.00000 -0.00047 -0.00024 0.66702 Z1 -0.66032 -0.00001 0.00000 0.00019 0.00061 -0.65970 X2 3.64091 -0.00002 0.00000 -0.02012 -0.02115 3.61976 Y2 6.55967 0.00002 0.00000 0.01298 0.01301 6.57269 Z2 5.67774 0.00006 0.00000 0.02796 0.02891 5.70664 X3 -0.65078 0.00003 0.00000 0.00162 0.00140 -0.64938 Y3 -2.66436 0.00000 0.00000 -0.00030 -0.00018 -2.66454 Z3 0.17687 0.00000 0.00000 0.00088 0.00105 0.17792 X4 3.64603 0.00003 0.00000 0.00118 0.00085 3.64688 Y4 -0.40325 0.00001 0.00000 -0.00012 0.00024 -0.40301 Z4 0.04565 -0.00002 0.00000 -0.00257 -0.00202 0.04363 X5 -2.13012 -0.00004 0.00000 0.00041 -0.00013 -2.13025 Y5 2.14348 0.00002 0.00000 -0.00016 -0.00018 2.14330 Z5 1.37621 -0.00001 0.00000 -0.00021 0.00015 1.37636 X6 1.63102 0.00012 0.00000 0.00071 0.00019 1.63121 Y6 4.16556 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-2.86117 0.00000 0.00000 -0.00253 -0.00277 -2.86394 X80 0.14456 0.00000 0.00000 0.00203 0.00214 0.14671 Y80 -6.14884 0.00001 0.00000 0.00178 0.00209 -6.14675 Z80 -2.44501 0.00000 0.00000 0.00017 0.00020 -2.44482 X81 0.81134 0.00000 0.00000 0.00227 0.00256 0.81390 Y81 -9.41535 0.00000 0.00000 0.00180 0.00215 -9.41320 Z81 -2.41788 0.00000 0.00000 -0.00125 -0.00138 -2.41925 X82 -1.76592 0.00000 0.00000 -0.00100 -0.00087 -1.76680 Y82 -10.80074 0.00000 0.00000 -0.00048 -0.00050 -10.80124 Z82 1.67856 -0.00001 0.00000 -0.00393 -0.00428 1.67428 X83 -1.96518 0.00000 0.00000 -0.00190 -0.00186 -1.96704 Y83 -11.08089 0.00000 0.00000 -0.00199 -0.00214 -11.08304 Z83 3.71625 0.00000 0.00000 -0.00424 -0.00461 3.71164 X84 -3.54191 0.00000 0.00000 -0.00086 -0.00065 -3.54255 Y84 -11.33115 0.00000 0.00000 0.00092 0.00086 -11.33029 Z84 0.76242 -0.00001 0.00000 -0.00502 -0.00550 0.75691 X85 -0.30715 0.00000 0.00000 -0.00122 -0.00098 -0.30814 Y85 -12.10322 0.00000 0.00000 -0.00050 -0.00040 -12.10362 Z85 1.01342 -0.00001 0.00000 -0.00441 -0.00475 1.00867 X86 -1.94092 0.00000 0.00000 -0.00011 -0.00003 -1.94096 Y86 -0.59958 0.00000 0.00000 -0.00019 0.00028 -0.59930 Z86 -7.04304 0.00000 0.00000 0.00028 0.00050 -7.04254 X87 -0.19001 0.00000 0.00000 -0.00002 0.00012 -0.18989 Y87 -3.26650 0.00000 0.00000 -0.00018 0.00030 -3.26620 Z87 -5.71911 0.00000 0.00000 0.00023 0.00040 -5.71872 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.028905 0.001800 NO RMS Displacement 0.003483 0.001200 NO Predicted change in Energy=-2.112513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244646 -0.365529 -0.352529 2 17 0 -1.825219 -3.522088 3.026440 3 8 0 0.304898 1.414201 0.084890 4 8 0 -1.935970 0.157265 0.016946 5 7 0 1.155477 -1.106090 0.728223 6 7 0 -0.805243 -2.232600 -0.457086 7 6 0 1.274773 1.869668 0.823311 8 6 0 1.446949 3.282631 1.009212 9 6 0 2.557036 3.698140 1.720969 10 1 0 2.723274 4.758122 1.860242 11 6 0 3.488755 2.821733 2.305089 12 6 0 3.295244 1.475679 2.184684 13 1 0 3.982624 0.769573 2.637666 14 6 0 2.199147 0.984477 1.441797 15 6 0 2.072202 -0.427497 1.345598 16 1 0 2.838690 -0.992890 1.870399 17 6 0 1.136635 -2.587539 0.843135 18 1 0 0.520312 -2.822605 1.720147 19 6 0 2.493665 -3.272938 0.963930 20 1 0 3.007520 -2.972911 1.879503 21 1 0 3.124917 -2.977671 0.117928 22 6 0 2.305171 -4.793857 0.987720 23 1 0 1.780263 -5.072352 1.908960 24 1 0 3.284748 -5.276377 1.022123 25 6 0 1.508033 -5.296381 -0.215230 26 1 0 1.358800 -6.376149 -0.143198 27 1 0 2.077632 -5.113304 -1.134083 28 6 0 0.150624 -4.595524 -0.313456 29 1 0 -0.386740 -4.938447 -1.201778 30 1 0 -0.457248 -4.834096 0.566698 31 6 0 0.374477 -3.093556 -0.380781 32 1 0 0.970634 -2.863276 -1.273787 33 6 0 -2.001211 -2.681790 -0.485362 34 1 0 -2.173073 -3.755844 -0.494969 35 6 0 -3.165267 -1.835810 -0.532297 36 6 0 -4.399498 -2.444916 -0.805587 37 1 0 -4.436438 -3.519246 -0.950003 38 6 0 -5.535658 -1.680482 -0.902826 39 6 0 -5.443689 -0.298650 -0.714615 40 1 0 -6.352974 0.280986 -0.801724 41 6 0 -4.253632 0.352607 -0.419609 42 6 0 -3.078895 -0.442320 -0.316967 43 8 0 0.146840 -0.305013 -1.888062 44 1 0 -6.493229 -2.134817 -1.124617 45 1 0 4.332326 3.218653 2.855188 46 6 0 0.872740 1.016286 -2.910628 47 6 0 1.964677 1.424726 -2.150688 48 1 0 1.920725 2.390370 -1.665322 49 6 0 3.120538 0.626561 -1.879482 50 6 0 3.239756 -0.708119 -2.320410 51 6 0 4.133715 1.164934 -1.065173 52 6 0 4.331156 -1.468315 -1.949579 53 1 0 2.465247 -1.149611 -2.935157 54 6 0 5.229879 0.400407 -0.704018 55 1 0 4.039133 2.184722 -0.707176 56 6 0 5.325963 -0.917230 -1.139421 57 1 0 4.412028 -2.495960 -2.282807 58 1 0 6.000269 0.823521 -0.071317 59 1 0 6.176903 -1.521565 -0.847589 60 6 0 -4.211871 1.866970 -0.180541 61 6 0 0.395514 4.291026 0.520016 62 6 0 -3.187218 2.530475 -1.121264 63 1 0 -2.182364 2.145923 -0.962641 64 1 0 -3.469689 2.359317 -2.164938 65 1 0 -3.171290 3.610589 -0.948113 66 6 0 -3.863116 2.119424 1.298289 67 1 0 -4.642877 1.702029 1.942693 68 1 0 -2.911057 1.663615 1.567046 69 1 0 -3.798919 3.193997 1.492806 70 6 0 -5.569323 2.531718 -0.452515 71 1 0 -6.352070 2.166635 0.218223 72 1 0 -5.472553 3.607918 -0.286507 73 1 0 -5.897755 2.383332 -1.485459 74 6 0 -0.929681 3.973215 1.232080 75 1 0 -1.708638 4.670160 0.907802 76 1 0 -1.259495 2.963860 0.998091 77 1 0 -0.816968 4.066575 2.316540 78 6 0 0.188656 4.222729 -1.002999 79 1 0 1.115361 4.460594 -1.534864 80 1 0 -0.164408 3.240280 -1.309556 81 1 0 -0.563254 4.958860 -1.302164 82 6 0 0.781237 5.736844 0.862098 83 1 0 0.882624 5.892439 1.939746 84 1 0 1.713423 6.039990 0.376102 85 1 0 -0.008490 6.404078 0.507144 86 1 0 1.019210 0.326703 -3.731906 87 1 0 0.055058 1.715264 -3.036668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899846 0.0788211 0.0528037 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6715.8848117818 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.7757554281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 -0.000236 -0.000606 Ang= -0.08 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73240443. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 4917. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 3326 1773. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 4917. Iteration 1 A^-1*A deviation from orthogonality is 6.44D-15 for 4939 1289. Error on total polarization charges = 0.02326 SCF Done: E(RwB97XD) = -3344.62764963 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 0.000007283 0.000002857 0.000006565 2 17 -0.000005313 -0.000004193 -0.000013427 3 8 -0.000005035 0.000001728 -0.000006000 4 8 -0.000016069 -0.000009027 0.000004455 5 7 0.000014436 -0.000007108 -0.000000967 6 7 -0.000062033 -0.000018881 0.000000463 7 6 -0.000000184 -0.000001249 -0.000000808 8 6 0.000001464 -0.000000723 -0.000003248 9 6 -0.000002774 -0.000001968 -0.000001864 10 1 -0.000000298 -0.000001157 -0.000001736 11 6 -0.000000637 -0.000002104 -0.000003645 12 6 -0.000002297 -0.000001783 -0.000002095 13 1 -0.000000665 -0.000001063 -0.000000651 14 6 0.000000530 -0.000000175 -0.000001696 15 6 -0.000001864 -0.000000289 -0.000001817 16 1 -0.000001401 -0.000000762 -0.000000717 17 6 -0.000001924 -0.000000328 -0.000001282 18 1 -0.000009352 0.000002171 0.000009292 19 6 -0.000000819 -0.000003098 0.000001787 20 1 0.000002591 -0.000001546 -0.000002676 21 1 0.000002349 0.000001770 0.000004310 22 6 -0.000000044 0.000001959 0.000000262 23 1 -0.000002522 -0.000001738 -0.000003154 24 1 0.000004946 -0.000002970 0.000000990 25 6 -0.000001046 -0.000002799 0.000000664 26 1 0.000000206 0.000000116 0.000002022 27 1 0.000002019 0.000000616 0.000005215 28 6 -0.000003204 0.000005725 0.000002396 29 1 -0.000003989 0.000000425 0.000005616 30 1 0.000003119 0.000006168 -0.000016728 31 6 -0.000002463 -0.000000267 -0.000000898 32 1 0.000000869 -0.000000034 0.000001904 33 6 0.000047202 0.000003578 -0.000014536 34 1 0.000009685 0.000020322 0.000029556 35 6 -0.000002676 0.000001343 0.000011610 36 6 0.000006893 0.000003256 0.000000784 37 1 0.000001640 0.000010524 -0.000002894 38 6 -0.000001042 0.000014113 0.000001857 39 6 0.000006679 -0.000005060 0.000002695 40 1 0.000000567 -0.000002615 0.000002092 41 6 -0.000009221 -0.000002474 0.000004891 42 6 0.000001998 -0.000006291 0.000002269 43 8 0.000003072 0.000001238 0.000000163 44 1 0.000006534 0.000005888 -0.000001462 45 1 -0.000002199 -0.000002463 -0.000000371 46 6 -0.000000798 -0.000000523 -0.000000865 47 6 0.000002142 0.000000838 -0.000002254 48 1 -0.000003227 0.000002340 -0.000003617 49 6 0.000002933 -0.000003172 -0.000001827 50 6 -0.000001323 0.000005104 -0.000000915 51 6 -0.000001993 -0.000000307 -0.000001326 52 6 0.000004523 -0.000000804 -0.000007832 53 1 0.000004718 0.000001831 -0.000002675 54 6 0.000001392 -0.000004649 -0.000002288 55 1 -0.000001045 -0.000003871 0.000000313 56 6 -0.000003082 0.000002561 -0.000002909 57 1 0.000000771 0.000005243 -0.000003866 58 1 -0.000002279 -0.000002003 0.000000494 59 1 0.000000708 0.000000695 -0.000002029 60 6 0.000000059 -0.000002413 0.000002837 61 6 -0.000000867 -0.000000332 -0.000002212 62 6 0.000003022 0.000004283 0.000008083 63 1 -0.000002230 0.000003271 0.000003489 64 1 0.000005346 0.000001412 -0.000010132 65 1 0.000001933 -0.000010159 0.000002623 66 6 -0.000002496 0.000004351 0.000005906 67 1 -0.000001178 0.000002434 0.000003695 68 1 0.000000117 0.000000601 0.000001489 69 1 -0.000001209 -0.000003671 0.000003384 70 6 -0.000000870 0.000005379 0.000008773 71 1 0.000000590 0.000002415 0.000005281 72 1 -0.000000155 -0.000006814 0.000005067 73 1 0.000003946 0.000002143 -0.000003847 74 6 0.000001781 -0.000000991 -0.000001656 75 1 0.000000445 -0.000000710 -0.000000838 76 1 -0.000000253 0.000000242 -0.000000371 77 1 -0.000000790 -0.000001650 0.000002443 78 6 0.000002168 0.000001823 -0.000002835 79 1 -0.000000971 -0.000000267 -0.000003158 80 1 0.000001845 -0.000001965 -0.000001590 81 1 0.000001804 -0.000000160 -0.000002227 82 6 0.000000174 -0.000000888 -0.000004279 83 1 -0.000000299 -0.000001899 0.000000274 84 1 -0.000001300 -0.000001503 -0.000003926 85 1 0.000000258 -0.000000346 -0.000002565 86 1 -0.000000179 0.000000829 -0.000001031 87 1 0.000000859 -0.000000330 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062033 RMS 0.000006779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17004 0.00008 0.00011 0.00020 0.00039 Eigenvalues --- 0.00054 0.00061 0.00076 0.00078 0.00099 Eigenvalues --- 0.00115 0.00130 0.00137 0.00169 0.00185 Eigenvalues --- 0.00217 0.00223 0.00244 0.00273 0.00293 Eigenvalues --- 0.00312 0.00367 0.00398 0.00425 0.00431 Eigenvalues --- 0.00465 0.00502 0.00537 0.00541 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00851 Eigenvalues --- 0.00907 0.00975 0.01181 0.01241 0.01277 Eigenvalues --- 0.01319 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02358 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07199 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10252 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12106 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19402 0.19510 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22928 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35939 0.36553 Eigenvalues --- 0.40085 0.41548 0.41722 0.42299 0.42475 Eigenvalues --- 0.43473 0.45269 0.46273 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55142 0.58855 Eigenvalues --- 0.60995 0.62244 0.62526 0.63636 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71556 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79474 0.81128 0.81188 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83721 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87485 0.87682 0.87924 0.88306 Eigenvalues --- 0.88787 0.89268 0.93704 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30184 1.30579 1.30807 1.36040 1.50533 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49197 -0.41789 0.38461 0.37905 -0.35826 X43 Z47 Y47 Z6 Y3 1 -0.25743 0.14298 0.10044 -0.09495 -0.08999 RFO step: Lambda0=1.466576860D-12 Lambda=-1.09646143D-06. Linear search not attempted -- option 19 set. TrRot= 0.000137 0.000078 -0.000723 0.612502 0.000142 -0.612518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47842 0.00001 0.00000 -0.00097 -0.00090 0.47752 Y1 0.66702 0.00000 0.00000 -0.00188 -0.00187 0.66515 Z1 -0.65970 0.00001 0.00000 -0.00341 -0.00424 -0.66394 X2 3.61976 -0.00001 0.00000 0.00891 0.00981 3.62958 Y2 6.57269 0.00000 0.00000 0.00771 0.00819 6.58088 Z2 5.70664 -0.00001 0.00000 -0.01885 -0.02054 5.68611 X3 -0.64938 -0.00001 0.00000 0.00037 0.00049 -0.64889 Y3 -2.66454 0.00000 0.00000 -0.00233 -0.00223 -2.66677 Z3 0.17792 -0.00001 0.00000 -0.00269 -0.00312 0.17480 X4 3.64688 -0.00002 0.00000 -0.00091 -0.00077 3.64611 Y4 -0.40301 -0.00001 0.00000 -0.00061 -0.00059 -0.40360 Z4 0.04363 0.00000 0.00000 -0.00297 -0.00408 0.03955 X5 -2.13025 0.00001 0.00000 0.00117 0.00150 -2.12874 Y5 2.14330 -0.00001 0.00000 -0.00281 -0.00258 2.14072 Z5 1.37636 0.00000 0.00000 -0.00037 -0.00102 1.37534 X6 1.63121 -0.00006 0.00000 -0.00211 -0.00201 1.62920 Y6 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-0.00660 -2.87054 X80 0.14671 0.00000 0.00000 0.00030 0.00005 0.14676 Y80 -6.14675 0.00000 0.00000 0.00085 0.00072 -6.14603 Z80 -2.44482 0.00000 0.00000 -0.00419 -0.00443 -2.44924 X81 0.81390 0.00000 0.00000 -0.00216 -0.00246 0.81144 Y81 -9.41320 0.00000 0.00000 0.00027 0.00013 -9.41306 Z81 -2.41925 0.00000 0.00000 -0.00887 -0.00891 -2.42816 X82 -1.76680 0.00000 0.00000 -0.00202 -0.00186 -1.76866 Y82 -10.80124 0.00000 0.00000 -0.00361 -0.00337 -10.80461 Z82 1.67428 0.00000 0.00000 -0.01045 -0.01009 1.66420 X83 -1.96704 0.00000 0.00000 -0.00086 -0.00047 -1.96751 Y83 -11.08304 0.00000 0.00000 -0.00686 -0.00645 -11.08948 Z83 3.71164 0.00000 0.00000 -0.01079 -0.01038 3.70126 X84 -3.54255 0.00000 0.00000 -0.00306 -0.00302 -3.54557 Y84 -11.33029 0.00000 0.00000 -0.00068 -0.00049 -11.33078 Z84 0.75691 0.00000 0.00000 -0.01014 -0.00952 0.74739 X85 -0.30814 0.00000 0.00000 -0.00348 -0.00342 -0.31156 Y85 -12.10362 0.00000 0.00000 -0.00365 -0.00349 -12.10711 Z85 1.00867 0.00000 0.00000 -0.01356 -0.01325 0.99542 X86 -1.94096 0.00000 0.00000 -0.00560 -0.00629 -1.94725 Y86 -0.59930 0.00000 0.00000 -0.00227 -0.00274 -0.60204 Z86 -7.04254 0.00000 0.00000 -0.00180 -0.00224 -7.04479 X87 -0.18989 0.00000 0.00000 -0.00769 -0.00827 -0.19816 Y87 -3.26620 0.00000 0.00000 -0.00344 -0.00383 -3.27003 Z87 -5.71872 0.00000 0.00000 -0.00156 -0.00199 -5.72071 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.023487 0.001800 NO RMS Displacement 0.005559 0.001200 NO Predicted change in Energy=-3.855399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.243885 -0.364664 -0.353826 2 17 0 -1.829706 -3.525589 3.017731 3 8 0 0.304395 1.415581 0.083457 4 8 0 -1.935452 0.157188 0.015230 5 7 0 1.154974 -1.104023 0.729189 6 7 0 -0.803401 -2.232016 -0.458384 7 6 0 1.273276 1.871868 0.822592 8 6 0 1.445258 3.285060 1.007184 9 6 0 2.554248 3.701276 1.720224 10 1 0 2.720297 4.761402 1.858625 11 6 0 3.485054 2.825469 2.306740 12 6 0 3.291808 1.479297 2.187326 13 1 0 3.978539 0.773664 2.642032 14 6 0 2.196872 0.987320 1.443206 15 6 0 2.070436 -0.424730 1.347710 16 1 0 2.836270 -0.989580 1.874051 17 6 0 1.136622 -2.585443 0.844850 18 1 0 0.519103 -2.820395 1.721037 19 6 0 2.493700 -3.270207 0.968202 20 1 0 3.005926 -2.969471 1.884432 21 1 0 3.126218 -2.975211 0.123081 22 6 0 2.305660 -4.791172 0.992516 23 1 0 1.779119 -5.069298 1.912905 24 1 0 3.285295 -5.273356 1.029037 25 6 0 1.510962 -5.294623 -0.211622 26 1 0 1.362067 -6.374424 -0.139317 27 1 0 2.082186 -5.111758 -1.129478 28 6 0 0.153444 -4.594446 -0.312662 29 1 0 -0.382031 -4.937845 -1.201908 30 1 0 -0.456001 -4.833054 0.566345 31 6 0 0.376638 -3.092356 -0.380059 32 1 0 0.974091 -2.862028 -1.272177 33 6 0 -1.999182 -2.681896 -0.486779 34 1 0 -2.170565 -3.756068 -0.495052 35 6 0 -3.163684 -1.836538 -0.534276 36 6 0 -4.397526 -2.446271 -0.807980 37 1 0 -4.433717 -3.520503 -0.953425 38 6 0 -5.534259 -1.682558 -0.904260 39 6 0 -5.443375 -0.300912 -0.714010 40 1 0 -6.353181 0.278111 -0.799791 41 6 0 -4.253725 0.350871 -0.418499 42 6 0 -3.078215 -0.443165 -0.317956 43 8 0 0.149139 -0.304365 -1.889046 44 1 0 -6.491515 -2.137354 -1.126517 45 1 0 4.327728 3.222978 2.857800 46 6 0 0.876530 1.016419 -2.910971 47 6 0 1.968126 1.423816 -2.149945 48 1 0 1.924496 2.389356 -1.664322 49 6 0 3.122862 0.624428 -1.877615 50 6 0 3.241597 -0.709975 -2.319597 51 6 0 4.135242 1.161148 -1.061171 52 6 0 4.331735 -1.471481 -1.947771 53 1 0 2.467699 -1.150195 -2.936057 54 6 0 5.230062 0.395235 -0.698834 55 1 0 4.041108 2.180740 -0.702483 56 6 0 5.325683 -0.922074 -1.135376 57 1 0 4.412253 -2.498871 -2.281910 58 1 0 5.999797 0.817051 -0.064449 59 1 0 6.175597 -1.527460 -0.842717 60 6 0 -4.212986 1.864839 -0.176871 61 6 0 0.394585 4.293032 0.515445 62 6 0 -3.191343 2.530788 -1.119109 63 1 0 -2.185712 2.147001 -0.963401 64 1 0 -3.476188 2.360793 -2.162332 65 1 0 -3.176099 3.610675 -0.944469 66 6 0 -3.860695 2.115266 1.301485 67 1 0 -4.638229 1.695792 1.947215 68 1 0 -2.907365 1.660229 1.566949 69 1 0 -3.797384 3.189600 1.497616 70 6 0 -5.571821 2.528576 -0.444155 71 1 0 -6.352526 2.160854 0.227513 72 1 0 -5.475963 3.604483 -0.275766 73 1 0 -5.902520 2.382308 -1.476671 74 6 0 -0.931107 3.976998 1.227395 75 1 0 -1.709739 4.673501 0.901369 76 1 0 -1.261056 2.967280 0.995173 77 1 0 -0.818944 4.072401 2.311736 78 6 0 0.188502 4.222137 -1.007568 79 1 0 1.115599 4.458595 -1.539392 80 1 0 -0.164883 3.239342 -1.312584 81 1 0 -0.562847 4.958161 -1.308416 82 6 0 0.780738 5.739321 0.855075 83 1 0 0.881134 5.897044 1.932506 84 1 0 1.713577 6.040976 0.369392 85 1 0 -0.008281 6.406270 0.498015 86 1 0 1.023169 0.326887 -3.732263 87 1 0 0.059582 1.716125 -3.037681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899956 0.0788416 0.0527955 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.0579790394 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.9489210355 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 0.000201 -0.000110 Ang= 0.03 deg. ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73181163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 4937. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 2803 260. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 4937. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 4938 4797. Error on total polarization charges = 0.02325 SCF Done: E(RwB97XD) = -3344.62764991 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000004239 -0.000005190 0.000000416 2 17 0.000001117 -0.000000941 0.000026257 3 8 -0.000005879 -0.000000794 0.000005569 4 8 0.000009200 0.000004095 0.000004984 5 7 0.000003276 0.000006182 -0.000002738 6 7 0.000041137 0.000030974 0.000001086 7 6 0.000001485 0.000000944 -0.000003150 8 6 -0.000001798 -0.000001084 -0.000002008 9 6 -0.000001182 0.000000581 -0.000003757 10 1 0.000002212 -0.000003122 -0.000003683 11 6 -0.000001574 -0.000002427 -0.000004534 12 6 -0.000001028 -0.000001004 -0.000003667 13 1 -0.000000786 -0.000000796 -0.000002237 14 6 -0.000001713 -0.000001898 -0.000002082 15 6 -0.000001230 -0.000001676 -0.000000011 16 1 -0.000000279 -0.000000960 -0.000001567 17 6 -0.000000151 -0.000003216 -0.000000567 18 1 0.000009352 -0.000004868 -0.000002532 19 6 -0.000000294 0.000006717 -0.000000776 20 1 -0.000004639 -0.000002448 0.000007813 21 1 -0.000004991 -0.000002451 -0.000006525 22 6 -0.000004559 -0.000009597 0.000000943 23 1 0.000004996 0.000002551 0.000012071 24 1 -0.000013142 0.000004041 0.000001502 25 6 0.000001004 0.000004905 0.000001734 26 1 -0.000000491 -0.000000373 -0.000000241 27 1 -0.000007678 -0.000001509 -0.000010507 28 6 -0.000004784 -0.000013640 -0.000001295 29 1 0.000007308 0.000003908 -0.000012534 30 1 0.000000098 0.000006306 0.000005520 31 6 -0.000000626 0.000002848 0.000000448 32 1 -0.000002192 -0.000000536 -0.000002732 33 6 -0.000031328 0.000001575 0.000029762 34 1 -0.000004905 -0.000017510 -0.000031372 35 6 -0.000004515 -0.000001444 -0.000002197 36 6 0.000000525 0.000000799 0.000005553 37 1 0.000000508 0.000001351 0.000003168 38 6 -0.000001376 0.000006678 0.000004825 39 6 0.000000191 -0.000000894 0.000005224 40 1 -0.000000222 -0.000000768 0.000001678 41 6 -0.000003274 0.000002957 0.000003807 42 6 -0.000002848 0.000000542 0.000003618 43 8 0.000001644 0.000001164 -0.000002124 44 1 0.000001890 0.000002212 0.000002172 45 1 -0.000000256 -0.000000901 -0.000003494 46 6 0.000005936 0.000001486 -0.000001093 47 6 -0.000000229 0.000001380 0.000000008 48 1 0.000001864 -0.000000844 0.000000915 49 6 -0.000002714 -0.000000395 0.000000097 50 6 0.000002918 0.000001286 -0.000003481 51 6 0.000004401 0.000001533 -0.000006765 52 6 -0.000003315 -0.000002172 0.000002789 53 1 -0.000009691 -0.000002409 0.000005601 54 6 0.000002485 -0.000000859 -0.000006650 55 1 0.000001144 0.000001218 -0.000005286 56 6 0.000006830 0.000001944 -0.000007837 57 1 0.000000317 -0.000002783 0.000002200 58 1 0.000004160 0.000001925 -0.000005400 59 1 0.000002816 -0.000001108 -0.000002973 60 6 -0.000004383 0.000003060 0.000002707 61 6 0.000000098 0.000000359 -0.000002024 62 6 0.000001063 0.000004086 0.000000299 63 1 0.000000094 -0.000002466 -0.000001050 64 1 0.000000429 0.000000354 -0.000005851 65 1 0.000003217 -0.000004781 -0.000001140 66 6 0.000000526 -0.000000333 0.000001771 67 1 0.000005269 0.000001932 0.000008573 68 1 -0.000006134 0.000002465 0.000002409 69 1 0.000000912 -0.000005784 0.000001143 70 6 -0.000000840 -0.000000557 0.000002988 71 1 0.000006634 0.000002925 0.000009830 72 1 0.000001935 -0.000011183 0.000002299 73 1 0.000001221 0.000000677 -0.000008350 74 6 -0.000000461 -0.000002437 0.000000097 75 1 -0.000002323 -0.000000312 0.000001412 76 1 -0.000000676 0.000002085 0.000000759 77 1 -0.000001172 0.000000332 -0.000000318 78 6 0.000001530 -0.000001011 -0.000002047 79 1 0.000002695 0.000000114 -0.000000381 80 1 -0.000000771 -0.000004201 -0.000001381 81 1 -0.000000390 0.000001957 0.000000296 82 6 -0.000001050 0.000000198 -0.000002539 83 1 -0.000000681 -0.000000185 -0.000000711 84 1 -0.000000299 -0.000000223 -0.000001727 85 1 0.000000299 -0.000000311 -0.000000908 86 1 0.000001586 0.000000266 0.000000341 87 1 0.000000785 0.000001488 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041137 RMS 0.000006224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17004 0.00007 0.00011 0.00017 0.00039 Eigenvalues --- 0.00053 0.00060 0.00072 0.00076 0.00099 Eigenvalues --- 0.00112 0.00131 0.00142 0.00170 0.00185 Eigenvalues --- 0.00218 0.00223 0.00245 0.00274 0.00298 Eigenvalues --- 0.00312 0.00367 0.00399 0.00428 0.00431 Eigenvalues --- 0.00466 0.00503 0.00536 0.00541 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00852 Eigenvalues --- 0.00908 0.00976 0.01181 0.01241 0.01277 Eigenvalues --- 0.01319 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02188 0.02229 0.02358 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10252 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11514 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19401 0.19510 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22927 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35939 0.36553 Eigenvalues --- 0.40085 0.41547 0.41722 0.42299 0.42475 Eigenvalues --- 0.43473 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55143 0.58855 Eigenvalues --- 0.60995 0.62245 0.62526 0.63637 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79474 0.81128 0.81187 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83722 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87485 0.87683 0.87924 0.88306 Eigenvalues --- 0.88786 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00106 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30185 1.30579 1.30807 1.36040 1.50533 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49197 -0.41789 0.38461 0.37906 -0.35826 X43 Z47 Y47 Z6 Y3 1 -0.25742 0.14297 0.10044 -0.09494 -0.08999 RFO step: Lambda0=2.903972895D-11 Lambda=-3.85048600D-07. Linear search not attempted -- option 19 set. TrRot= 0.000019 -0.000094 0.000069 1.413146 -0.000041 -1.413156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47752 0.00000 0.00000 -0.00001 0.00002 0.47754 Y1 0.66515 -0.00001 0.00000 -0.00014 -0.00021 0.66494 Z1 -0.66394 0.00000 0.00000 0.00007 0.00017 -0.66377 X2 3.62958 0.00000 0.00000 0.00121 0.00125 3.63083 Y2 6.58088 0.00000 0.00000 -0.00550 -0.00586 6.57502 Z2 5.68611 0.00003 0.00000 0.00613 0.00649 5.69260 X3 -0.64889 -0.00001 0.00000 0.00026 0.00025 -0.64864 Y3 -2.66677 0.00000 0.00000 -0.00010 -0.00020 -2.66696 Z3 0.17480 0.00001 0.00000 0.00044 0.00039 0.17519 X4 3.64611 0.00001 0.00000 0.00018 0.00019 3.64631 Y4 -0.40360 0.00000 0.00000 0.00039 0.00026 -0.40334 Z4 0.03955 0.00000 0.00000 -0.00017 -0.00009 0.03946 X5 -2.12874 0.00000 0.00000 0.00038 0.00041 -2.12833 Y5 2.14072 0.00001 0.00000 -0.00004 -0.00017 2.14055 Z5 1.37534 0.00000 0.00000 0.00031 0.00045 1.37580 X6 1.62920 0.00004 0.00000 -0.00049 -0.00042 1.62878 Y6 4.16352 0.00003 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-0.00031 -2.87085 X80 0.14676 0.00000 0.00000 0.00042 0.00040 0.14716 Y80 -6.14603 0.00000 0.00000 -0.00025 -0.00025 -6.14628 Z80 -2.44924 0.00000 0.00000 0.00036 0.00018 -2.44907 X81 0.81144 0.00000 0.00000 0.00072 0.00067 0.81211 Y81 -9.41306 0.00000 0.00000 -0.00017 -0.00018 -9.41324 Z81 -2.42816 0.00000 0.00000 0.00086 0.00055 -2.42762 X82 -1.76866 0.00000 0.00000 -0.00051 -0.00061 -1.76927 Y82 -10.80461 0.00000 0.00000 0.00002 -0.00012 -10.80473 Z82 1.66420 0.00000 0.00000 0.00026 -0.00012 1.66407 X83 -1.96751 0.00000 0.00000 -0.00118 -0.00129 -1.96880 Y83 -11.08948 0.00000 0.00000 0.00021 -0.00002 -11.08950 Z83 3.70126 0.00000 0.00000 0.00022 -0.00018 3.70108 X84 -3.54557 0.00000 0.00000 -0.00022 -0.00031 -3.54589 Y84 -11.33078 0.00000 0.00000 -0.00004 -0.00013 -11.33092 Z84 0.74739 0.00000 0.00000 -0.00027 -0.00069 0.74670 X85 -0.31156 0.00000 0.00000 -0.00031 -0.00042 -0.31198 Y85 -12.10711 0.00000 0.00000 -0.00006 -0.00019 -12.10730 Z85 0.99542 0.00000 0.00000 0.00084 0.00041 0.99583 X86 -1.94725 0.00000 0.00000 0.00049 0.00055 -1.94670 Y86 -0.60204 0.00000 0.00000 -0.00032 -0.00010 -0.60215 Z86 -7.04479 0.00000 0.00000 -0.00011 -0.00008 -7.04487 X87 -0.19816 0.00000 0.00000 0.00020 0.00022 -0.19793 Y87 -3.27003 0.00000 0.00000 -0.00045 -0.00031 -3.27034 Z87 -5.72071 0.00000 0.00000 0.00004 -0.00003 -5.72073 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006491 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-2.116395D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.243877 -0.364676 -0.353836 2 17 0 -1.830487 -3.522571 3.021071 3 8 0 0.304306 1.415552 0.083554 4 8 0 -1.935519 0.156952 0.015073 5 7 0 1.154763 -1.104078 0.729339 6 7 0 -0.803182 -2.232118 -0.458929 7 6 0 1.273444 1.871794 0.822361 8 6 0 1.445619 3.284988 1.006766 9 6 0 2.554916 3.701174 1.719322 10 1 0 2.721116 4.761308 1.857494 11 6 0 3.485838 2.825336 2.305612 12 6 0 3.292369 1.479173 2.186488 13 1 0 3.979177 0.773520 2.641045 14 6 0 2.197120 0.987215 1.442812 15 6 0 2.070468 -0.424826 1.347563 16 1 0 2.836358 -0.989706 1.873780 17 6 0 1.136160 -2.585478 0.845054 18 1 0 0.517834 -2.820272 1.720721 19 6 0 2.493092 -3.270300 0.969624 20 1 0 3.004297 -2.969778 1.886502 21 1 0 3.126503 -2.975039 0.125257 22 6 0 2.305166 -4.791281 0.993281 23 1 0 1.777774 -5.069792 1.913080 24 1 0 3.284827 -5.273380 1.030566 25 6 0 1.511654 -5.294345 -0.211801 26 1 0 1.362942 -6.374213 -0.140175 27 1 0 2.083621 -5.110872 -1.129087 28 6 0 0.154055 -4.594397 -0.313622 29 1 0 -0.380768 -4.937674 -1.203323 30 1 0 -0.455906 -4.833455 0.564926 31 6 0 0.376990 -3.092265 -0.380438 32 1 0 0.974840 -2.861547 -1.272184 33 6 0 -1.998877 -2.682009 -0.488475 34 1 0 -2.170162 -3.756164 -0.498298 35 6 0 -3.163433 -1.836684 -0.535599 36 6 0 -4.397228 -2.446401 -0.809592 37 1 0 -4.433306 -3.520553 -0.955630 38 6 0 -5.534077 -1.682796 -0.905298 39 6 0 -5.443348 -0.301235 -0.714328 40 1 0 -6.353223 0.277729 -0.799781 41 6 0 -4.253756 0.350543 -0.418572 42 6 0 -3.078164 -0.443422 -0.318422 43 8 0 0.149172 -0.304372 -1.889042 44 1 0 -6.491300 -2.137603 -1.127695 45 1 0 4.328777 3.222823 2.856272 46 6 0 0.876437 1.016382 -2.911158 47 6 0 1.968129 1.423684 -2.150234 48 1 0 1.924619 2.389240 -1.664612 49 6 0 3.122739 0.624126 -1.877850 50 6 0 3.241082 -0.710472 -2.319334 51 6 0 4.135308 1.160843 -1.061667 52 6 0 4.330911 -1.472222 -1.947098 53 1 0 2.467110 -1.150675 -2.935681 54 6 0 5.229879 0.394724 -0.699028 55 1 0 4.041494 2.180605 -0.703399 56 6 0 5.325022 -0.922823 -1.134929 57 1 0 4.411054 -2.499791 -2.280747 58 1 0 5.999757 0.816546 -0.064839 59 1 0 6.174690 -1.528396 -0.841946 60 6 0 -4.213120 1.864473 -0.176541 61 6 0 0.394851 4.292997 0.515324 62 6 0 -3.191721 2.530701 -1.118872 63 1 0 -2.185947 2.147270 -0.963156 64 1 0 -3.476519 2.360540 -2.162100 65 1 0 -3.176864 3.610625 -0.944324 66 6 0 -3.860554 2.114722 1.301791 67 1 0 -4.637899 1.695075 1.947662 68 1 0 -2.907093 1.659782 1.566987 69 1 0 -3.797351 3.189056 1.498031 70 6 0 -5.572082 2.528148 -0.443456 71 1 0 -6.352653 2.160153 0.228246 72 1 0 -5.476336 3.604043 -0.274802 73 1 0 -5.902902 2.382115 -1.475985 74 6 0 -0.930658 3.977026 1.227656 75 1 0 -1.709295 4.673684 0.901988 76 1 0 -1.260819 2.967373 0.995427 77 1 0 -0.818115 4.072272 2.311970 78 6 0 0.188374 4.222137 -1.007634 79 1 0 1.115318 4.458669 -1.539685 80 1 0 -0.165017 3.239336 -1.312615 81 1 0 -0.563097 4.958120 -1.308263 82 6 0 0.781168 5.739264 0.854871 83 1 0 0.881925 5.896945 1.932274 84 1 0 1.713857 6.040902 0.368890 85 1 0 -0.007940 6.406255 0.498088 86 1 0 1.022922 0.326767 -3.732407 87 1 0 0.059522 1.716136 -3.037809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899974 0.0788338 0.0528003 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.0132229626 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.9041677613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000005 0.000020 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73181163. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 4925. Iteration 1 A*A^-1 deviation from orthogonality is 4.96D-15 for 2805 260. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 4925. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 4927 4898. Error on total polarization charges = 0.02325 SCF Done: E(RwB97XD) = -3344.62765007 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000001369 0.000001695 -0.000001197 2 17 -0.000008454 0.000000065 -0.000001569 3 8 0.000002597 0.000000378 -0.000002041 4 8 -0.000001308 -0.000001140 0.000002581 5 7 0.000000295 0.000000180 -0.000001010 6 7 -0.000013782 -0.000008194 0.000004124 7 6 -0.000000766 -0.000000901 -0.000001218 8 6 0.000001370 -0.000000115 -0.000003226 9 6 -0.000002296 -0.000001759 -0.000002300 10 1 -0.000001032 -0.000000078 -0.000001012 11 6 -0.000001357 -0.000001190 -0.000003632 12 6 -0.000002978 -0.000002041 -0.000002342 13 1 -0.000001034 -0.000000857 -0.000001033 14 6 0.000000085 -0.000000639 -0.000002485 15 6 -0.000001881 -0.000000819 -0.000001136 16 1 -0.000000252 -0.000000965 -0.000000651 17 6 0.000000904 -0.000002558 -0.000002883 18 1 0.000000872 0.000000926 0.000005546 19 6 -0.000000900 0.000005592 -0.000000779 20 1 -0.000005682 -0.000002141 0.000005399 21 1 -0.000003414 -0.000000722 -0.000004231 22 6 -0.000004234 -0.000005136 0.000001037 23 1 0.000001471 0.000000514 0.000004885 24 1 -0.000004797 0.000000059 0.000000613 25 6 0.000003439 0.000001194 -0.000000814 26 1 0.000001260 -0.000000235 0.000000677 27 1 -0.000002585 0.000000014 -0.000003793 28 6 -0.000001822 -0.000000982 0.000002575 29 1 0.000002655 0.000002068 -0.000002113 30 1 0.000003721 0.000002452 -0.000002008 31 6 0.000000221 0.000000013 -0.000000057 32 1 -0.000001345 -0.000000610 -0.000001762 33 6 0.000013795 -0.000001205 0.000001316 34 1 0.000003030 0.000008780 0.000011512 35 6 0.000001103 0.000004916 0.000003509 36 6 -0.000000328 0.000000572 0.000003998 37 1 -0.000000029 0.000003117 0.000000970 38 6 0.000000047 0.000004615 0.000004147 39 6 -0.000000264 -0.000002448 0.000005120 40 1 0.000000190 -0.000000177 0.000002171 41 6 0.000001146 -0.000000668 0.000003218 42 6 0.000000624 -0.000001392 0.000002764 43 8 0.000001533 0.000000720 0.000001603 44 1 -0.000001495 0.000000439 0.000002452 45 1 -0.000002478 -0.000001447 -0.000000601 46 6 0.000001203 -0.000000200 -0.000000970 47 6 0.000002458 -0.000000269 -0.000002729 48 1 0.000000993 -0.000000311 -0.000000465 49 6 0.000000752 -0.000001633 -0.000001964 50 6 -0.000001102 0.000003926 -0.000002151 51 6 -0.000000955 0.000000867 -0.000002807 52 6 0.000003173 -0.000002662 -0.000004563 53 1 0.000003216 0.000001740 0.000000175 54 6 0.000002551 -0.000005732 -0.000003816 55 1 0.000000235 -0.000002595 -0.000000261 56 6 -0.000000519 0.000002477 -0.000004369 57 1 0.000000653 0.000002800 -0.000002456 58 1 -0.000000507 -0.000001910 -0.000001387 59 1 0.000001821 -0.000001580 -0.000002836 60 6 0.000000450 0.000000508 0.000002673 61 6 0.000000196 -0.000000290 -0.000001892 62 6 0.000000800 -0.000001164 -0.000001808 63 1 0.000003286 -0.000002668 -0.000001115 64 1 -0.000000731 -0.000000450 0.000006514 65 1 -0.000000659 0.000004982 0.000001285 66 6 0.000000179 -0.000000919 0.000001816 67 1 -0.000001127 -0.000000213 0.000000327 68 1 -0.000000544 0.000000363 0.000000070 69 1 -0.000000124 0.000001924 0.000000454 70 6 0.000001570 0.000000276 0.000002701 71 1 -0.000000273 0.000000336 0.000000999 72 1 0.000000668 0.000002104 0.000001353 73 1 0.000000169 -0.000000320 0.000003156 74 6 0.000000035 0.000000793 -0.000001079 75 1 0.000001827 -0.000000183 -0.000001340 76 1 -0.000000616 -0.000000539 -0.000000015 77 1 -0.000000413 -0.000000548 0.000000730 78 6 0.000001866 0.000001056 -0.000001647 79 1 -0.000000130 0.000000206 -0.000001521 80 1 0.000000556 0.000000134 -0.000000210 81 1 0.000001568 -0.000000269 -0.000000829 82 6 0.000000651 -0.000000034 -0.000002863 83 1 -0.000000217 -0.000000613 -0.000000481 84 1 -0.000000304 -0.000000241 -0.000001729 85 1 0.000000650 -0.000000197 -0.000001160 86 1 0.000001145 0.000000426 -0.000000032 87 1 0.000001074 0.000000730 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013795 RMS 0.000002648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17004 0.00008 0.00012 0.00017 0.00040 Eigenvalues --- 0.00055 0.00061 0.00073 0.00076 0.00099 Eigenvalues --- 0.00110 0.00131 0.00143 0.00170 0.00185 Eigenvalues --- 0.00219 0.00223 0.00245 0.00274 0.00301 Eigenvalues --- 0.00312 0.00367 0.00400 0.00431 0.00431 Eigenvalues --- 0.00469 0.00503 0.00536 0.00540 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00853 Eigenvalues --- 0.00908 0.00977 0.01181 0.01241 0.01277 Eigenvalues --- 0.01320 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02189 0.02229 0.02358 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10252 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11513 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19401 0.19510 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22927 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35938 0.36553 Eigenvalues --- 0.40085 0.41547 0.41723 0.42299 0.42475 Eigenvalues --- 0.43474 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55143 0.58855 Eigenvalues --- 0.60995 0.62245 0.62526 0.63637 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79475 0.81128 0.81187 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83722 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87485 0.87683 0.87924 0.88306 Eigenvalues --- 0.88786 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30185 1.30579 1.30807 1.36040 1.50533 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49198 -0.41789 0.38461 0.37906 -0.35826 X43 Z47 Y47 Z6 Y3 1 -0.25742 0.14297 0.10044 -0.09492 -0.08999 RFO step: Lambda0=2.350697414D-11 Lambda=-5.01549435D-08. Linear search not attempted -- option 19 set. TrRot= -0.000015 0.000059 -0.000027 -0.168254 -0.000004 0.168260 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47754 0.00000 0.00000 0.00006 0.00004 0.47759 Y1 0.66494 0.00000 0.00000 0.00018 0.00025 0.66519 Z1 -0.66377 0.00000 0.00000 0.00018 0.00015 -0.66362 X2 3.63083 -0.00001 0.00000 -0.00044 -0.00051 3.63031 Y2 6.57502 0.00000 0.00000 0.00360 0.00369 6.57871 Z2 5.69260 0.00000 0.00000 -0.00174 -0.00176 5.69084 X3 -0.64864 0.00000 0.00000 -0.00005 -0.00005 -0.64869 Y3 -2.66696 0.00000 0.00000 0.00020 0.00026 -2.66671 Z3 0.17519 0.00000 0.00000 0.00001 -0.00002 0.17517 X4 3.64631 0.00000 0.00000 0.00000 -0.00002 3.64629 Y4 -0.40334 0.00000 0.00000 -0.00005 0.00003 -0.40332 Z4 0.03946 0.00000 0.00000 0.00018 0.00016 0.03962 X5 -2.12833 0.00000 0.00000 0.00002 -0.00002 -2.12835 Y5 2.14055 0.00000 0.00000 0.00022 0.00027 2.14082 Z5 1.37580 0.00000 0.00000 0.00018 0.00015 1.37595 X6 1.62878 -0.00001 0.00000 0.00027 0.00023 1.62901 Y6 4.16350 -0.00001 0.00000 0.00009 0.00016 4.16366 Z6 -0.87542 0.00000 0.00000 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0.00000 0.00000 0.00019 0.00025 -6.14603 Z80 -2.44907 0.00000 0.00000 0.00007 0.00005 -2.44902 X81 0.81211 0.00000 0.00000 0.00036 0.00041 0.81252 Y81 -9.41324 0.00000 0.00000 0.00024 0.00030 -9.41294 Z81 -2.42762 0.00000 0.00000 0.00026 0.00024 -2.42737 X82 -1.76927 0.00000 0.00000 -0.00006 -0.00002 -1.76929 Y82 -10.80473 0.00000 0.00000 0.00024 0.00029 -10.80444 Z82 1.66407 0.00000 0.00000 0.00003 0.00000 1.66408 X83 -1.96880 0.00000 0.00000 -0.00027 -0.00023 -1.96903 Y83 -11.08950 0.00000 0.00000 0.00029 0.00034 -11.08916 Z83 3.70108 0.00000 0.00000 0.00002 -0.00001 3.70108 X84 -3.54589 0.00000 0.00000 0.00004 0.00009 -3.54579 Y84 -11.33092 0.00000 0.00000 0.00017 0.00021 -11.33071 Z84 0.74670 0.00000 0.00000 -0.00014 -0.00017 0.74653 X85 -0.31198 0.00000 0.00000 0.00004 0.00009 -0.31189 Y85 -12.10730 0.00000 0.00000 0.00026 0.00032 -12.10699 Z85 0.99583 0.00000 0.00000 0.00021 0.00019 0.99602 X86 -1.94670 0.00000 0.00000 0.00014 0.00016 -1.94654 Y86 -0.60215 0.00000 0.00000 0.00054 0.00058 -0.60157 Z86 -7.04487 0.00000 0.00000 0.00011 0.00008 -7.04479 X87 -0.19793 0.00000 0.00000 0.00063 0.00065 -0.19728 Y87 -3.27034 0.00000 0.00000 0.00067 0.00073 -3.26961 Z87 -5.72073 0.00000 0.00000 -0.00025 -0.00027 -5.72101 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003686 0.001800 NO RMS Displacement 0.000582 0.001200 YES Predicted change in Energy=-3.097774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244100 -0.364567 -0.353753 2 17 0 -1.831814 -3.523867 3.019849 3 8 0 0.305012 1.415343 0.083721 4 8 0 -1.935450 0.157961 0.015261 5 7 0 1.154241 -1.104778 0.729303 6 7 0 -0.804416 -2.231681 -0.458852 7 6 0 1.274467 1.871034 0.822466 8 6 0 1.447335 3.284123 1.007000 9 6 0 2.556940 3.699706 1.719441 10 1 0 2.723679 4.759743 1.857706 11 6 0 3.487528 2.823359 2.305498 12 6 0 3.293388 1.477301 2.186270 13 1 0 3.979920 0.771273 2.640664 14 6 0 2.197793 0.985943 1.442706 15 6 0 2.070396 -0.426035 1.347412 16 1 0 2.836057 -0.991338 1.873509 17 6 0 1.134826 -2.586175 0.844982 18 1 0 0.516421 -2.820672 1.720679 19 6 0 2.491380 -3.271778 0.969465 20 1 0 3.002819 -2.971581 1.886333 21 1 0 3.124932 -2.976874 0.125067 22 6 0 2.302536 -4.792644 0.993079 23 1 0 1.774928 -5.070855 1.912852 24 1 0 3.281910 -5.275332 1.030399 25 6 0 1.508769 -5.295196 -0.212066 26 1 0 1.359435 -6.374982 -0.140500 27 1 0 2.080889 -5.112006 -1.129320 28 6 0 0.151561 -4.594494 -0.313900 29 1 0 -0.383372 -4.937334 -1.203711 30 1 0 -0.458619 -4.833367 0.564540 31 6 0 0.375303 -3.092469 -0.380498 32 1 0 0.973224 -2.861958 -1.272257 33 6 0 -2.000367 -2.680955 -0.488147 34 1 0 -2.172236 -3.755032 -0.497642 35 6 0 -3.164457 -1.834999 -0.535392 36 6 0 -4.398551 -2.444028 -0.809548 37 1 0 -4.435215 -3.518167 -0.955568 38 6 0 -5.534941 -1.679767 -0.905484 39 6 0 -5.443468 -0.298254 -0.714494 40 1 0 -6.353008 0.281217 -0.800072 41 6 0 -4.253559 0.352855 -0.418549 42 6 0 -3.078418 -0.441769 -0.318294 43 8 0 0.148886 -0.304365 -1.888976 44 1 0 -6.492378 -2.134031 -1.128055 45 1 0 4.330745 3.220382 2.856072 46 6 0 0.876624 1.016114 -2.911082 47 6 0 1.968464 1.423103 -2.150206 48 1 0 1.925285 2.388699 -1.664640 49 6 0 3.122863 0.623220 -1.877877 50 6 0 3.240687 -0.711499 -2.319132 51 6 0 4.135763 1.159778 -1.062007 52 6 0 4.330381 -1.473503 -1.947029 53 1 0 2.466400 -1.151594 -2.935160 54 6 0 5.230203 0.393412 -0.699519 55 1 0 4.042310 2.179619 -0.703865 56 6 0 5.324859 -0.924240 -1.135224 57 1 0 4.410133 -2.501162 -2.280500 58 1 0 6.000355 0.815118 -0.065587 59 1 0 6.174428 -1.530003 -0.842361 60 6 0 -4.212133 1.866733 -0.176343 61 6 0 0.396964 4.292676 0.515816 62 6 0 -3.190312 2.532560 -1.118490 63 1 0 -2.184785 2.148461 -0.962879 64 1 0 -3.475213 2.362868 -2.161752 65 1 0 -3.174756 3.612415 -0.943638 66 6 0 -3.859537 2.116569 1.302049 67 1 0 -4.637148 1.697231 1.947796 68 1 0 -2.906336 1.661080 1.567234 69 1 0 -3.795776 3.190833 1.498463 70 6 0 -5.570721 2.531174 -0.443244 71 1 0 -6.351540 2.163469 0.228324 72 1 0 -5.474416 3.606980 -0.274379 73 1 0 -5.901537 2.385516 -1.475820 74 6 0 -0.928609 3.977222 1.228263 75 1 0 -1.706975 4.674254 0.902742 76 1 0 -1.259246 2.967741 0.995965 77 1 0 -0.815909 4.072314 2.312575 78 6 0 0.190263 4.222117 -1.007128 79 1 0 1.117236 4.458348 -1.539261 80 1 0 -0.163574 3.239505 -1.312205 81 1 0 -0.560946 4.958451 -1.307554 82 6 0 0.783983 5.738721 0.855503 83 1 0 0.884957 5.896214 1.932914 84 1 0 1.716746 6.039998 0.369438 85 1 0 -0.004869 6.406120 0.498912 86 1 0 1.022890 0.326443 -3.732323 87 1 0 0.059927 1.716121 -3.037735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899953 0.0788356 0.0527975 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.0078427701 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.8987861217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 -0.000015 0.000236 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73121907. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 4908. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 4937 4884. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 4908. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3326 1773. Error on total polarization charges = 0.02325 SCF Done: E(RwB97XD) = -3344.62764989 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0027 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000396 -0.000003441 0.000001989 2 17 -0.000004099 -0.000001042 0.000007400 3 8 0.000001270 0.000000109 -0.000000724 4 8 0.000000509 0.000003154 0.000000846 5 7 -0.000001657 0.000000248 -0.000001386 6 7 0.000003858 0.000002477 0.000000923 7 6 -0.000000329 -0.000000580 -0.000001522 8 6 -0.000000157 -0.000000843 -0.000002191 9 6 -0.000000534 -0.000001417 -0.000003299 10 1 -0.000001032 0.000000213 -0.000000967 11 6 -0.000001332 -0.000001568 -0.000003553 12 6 -0.000001889 -0.000001426 -0.000002883 13 1 -0.000000522 -0.000000847 -0.000001286 14 6 -0.000000597 -0.000001006 -0.000001945 15 6 -0.000001319 -0.000001147 -0.000001266 16 1 -0.000000426 -0.000000575 -0.000000548 17 6 -0.000001966 -0.000000479 -0.000000212 18 1 -0.000000772 -0.000000739 0.000000655 19 6 -0.000001614 -0.000000462 -0.000001005 20 1 -0.000001640 -0.000000673 -0.000000190 21 1 -0.000001351 -0.000000864 -0.000001848 22 6 -0.000001878 -0.000001373 -0.000000757 23 1 -0.000000161 0.000000079 0.000001878 24 1 -0.000002598 0.000000448 -0.000000245 25 6 -0.000000766 0.000000084 0.000001128 26 1 -0.000000390 0.000000090 0.000000680 27 1 -0.000000737 -0.000000183 -0.000001384 28 6 -0.000000666 -0.000000771 0.000001594 29 1 0.000001243 0.000000344 -0.000000114 30 1 -0.000000231 0.000000188 0.000001464 31 6 -0.000000292 -0.000000528 0.000000890 32 1 0.000000219 0.000000029 -0.000000122 33 6 -0.000004092 0.000001602 0.000002716 34 1 -0.000000984 -0.000000907 -0.000000004 35 6 -0.000000312 0.000000340 0.000003716 36 6 0.000000584 0.000001217 0.000004562 37 1 0.000000180 0.000000019 0.000002286 38 6 0.000000515 0.000001090 0.000005138 39 6 0.000001031 0.000002008 0.000004343 40 1 0.000000473 0.000001611 0.000001918 41 6 -0.000000921 0.000001099 0.000003623 42 6 0.000000450 0.000000679 0.000002771 43 8 0.000001628 0.000001015 -0.000000228 44 1 0.000001220 0.000001032 0.000002440 45 1 -0.000000760 -0.000000826 -0.000001577 46 6 0.000001745 0.000000420 -0.000000970 47 6 0.000002476 0.000000030 -0.000002147 48 1 0.000000580 0.000000203 -0.000001007 49 6 0.000002438 -0.000000169 -0.000003275 50 6 0.000001245 0.000000263 -0.000002163 51 6 0.000000076 -0.000000864 -0.000002840 52 6 0.000002618 0.000000784 -0.000003539 53 1 0.000003421 0.000001489 -0.000001986 54 6 0.000000198 -0.000001415 -0.000003751 55 1 0.000000103 -0.000001351 -0.000000809 56 6 -0.000000947 -0.000000698 -0.000002730 57 1 0.000000636 0.000001156 -0.000001663 58 1 -0.000001223 -0.000001462 -0.000001030 59 1 -0.000000635 -0.000000213 -0.000001495 60 6 0.000000219 0.000000955 0.000002657 61 6 0.000000368 -0.000000468 -0.000001647 62 6 0.000001705 0.000001389 0.000002572 63 1 -0.000001530 0.000001953 0.000000989 64 1 0.000001365 0.000000909 -0.000001767 65 1 0.000000979 -0.000001553 0.000000266 66 6 -0.000000469 0.000000387 0.000002880 67 1 -0.000000149 0.000000156 0.000001862 68 1 -0.000000714 0.000000572 0.000000590 69 1 -0.000000266 -0.000000907 0.000000876 70 6 0.000000221 0.000001257 0.000004180 71 1 0.000000686 0.000000579 0.000002706 72 1 0.000000263 -0.000001728 0.000001422 73 1 0.000001094 0.000000884 -0.000000568 74 6 -0.000000006 -0.000000626 -0.000000484 75 1 -0.000000056 -0.000000055 -0.000000054 76 1 -0.000000469 0.000000817 -0.000000013 77 1 -0.000000449 -0.000000296 0.000000000 78 6 0.000001642 0.000000378 -0.000001713 79 1 0.000000724 -0.000000245 -0.000001082 80 1 0.000000712 0.000000833 -0.000000590 81 1 0.000000854 0.000000141 -0.000000651 82 6 0.000000854 -0.000000930 -0.000002838 83 1 -0.000000198 -0.000000415 -0.000000787 84 1 0.000000038 -0.000000278 -0.000001503 85 1 0.000000383 -0.000000131 -0.000000974 86 1 0.000001373 0.000000660 -0.000000447 87 1 0.000001335 0.000000114 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007400 RMS 0.000001587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 6 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17004 0.00008 0.00010 0.00016 0.00039 Eigenvalues --- 0.00053 0.00060 0.00070 0.00076 0.00098 Eigenvalues --- 0.00110 0.00131 0.00143 0.00170 0.00185 Eigenvalues --- 0.00219 0.00223 0.00245 0.00274 0.00302 Eigenvalues --- 0.00313 0.00367 0.00400 0.00431 0.00432 Eigenvalues --- 0.00468 0.00503 0.00536 0.00540 0.00568 Eigenvalues --- 0.00614 0.00667 0.00718 0.00805 0.00853 Eigenvalues --- 0.00908 0.00978 0.01181 0.01241 0.01277 Eigenvalues --- 0.01320 0.01331 0.01392 0.01446 0.01539 Eigenvalues --- 0.01558 0.01634 0.01746 0.01839 0.01872 Eigenvalues --- 0.02006 0.02166 0.02189 0.02229 0.02358 Eigenvalues --- 0.02550 0.02712 0.02932 0.03063 0.03284 Eigenvalues --- 0.03321 0.03553 0.03614 0.03917 0.03994 Eigenvalues --- 0.04058 0.04434 0.04546 0.04701 0.04845 Eigenvalues --- 0.04852 0.04896 0.05004 0.05025 0.05276 Eigenvalues --- 0.05346 0.05495 0.05498 0.05549 0.05564 Eigenvalues --- 0.05587 0.05622 0.05688 0.05744 0.05846 Eigenvalues --- 0.05856 0.05932 0.05963 0.06025 0.06314 Eigenvalues --- 0.06404 0.06511 0.06641 0.06732 0.06812 Eigenvalues --- 0.06900 0.07102 0.07128 0.07200 0.07394 Eigenvalues --- 0.07400 0.07617 0.07765 0.07895 0.08280 Eigenvalues --- 0.08418 0.08918 0.08970 0.09609 0.09676 Eigenvalues --- 0.09735 0.09880 0.10216 0.10252 0.10744 Eigenvalues --- 0.10825 0.10840 0.10944 0.10993 0.11020 Eigenvalues --- 0.11113 0.11179 0.11245 0.11513 0.11887 Eigenvalues --- 0.12105 0.12178 0.12416 0.12536 0.12641 Eigenvalues --- 0.12738 0.12774 0.13044 0.14204 0.15282 Eigenvalues --- 0.15490 0.15926 0.16389 0.16969 0.17074 Eigenvalues --- 0.17387 0.17888 0.18160 0.18288 0.18379 Eigenvalues --- 0.18408 0.18480 0.19401 0.19510 0.19829 Eigenvalues --- 0.19877 0.20270 0.20744 0.21405 0.21867 Eigenvalues --- 0.22299 0.22927 0.23228 0.23606 0.23826 Eigenvalues --- 0.24327 0.24755 0.24950 0.25282 0.26782 Eigenvalues --- 0.27308 0.28651 0.30323 0.30432 0.30796 Eigenvalues --- 0.31232 0.32201 0.32971 0.35938 0.36553 Eigenvalues --- 0.40085 0.41547 0.41723 0.42299 0.42475 Eigenvalues --- 0.43473 0.45269 0.46272 0.47683 0.48567 Eigenvalues --- 0.49377 0.49969 0.52486 0.55143 0.58855 Eigenvalues --- 0.60995 0.62245 0.62526 0.63637 0.64560 Eigenvalues --- 0.65788 0.66975 0.67911 0.68051 0.68150 Eigenvalues --- 0.68575 0.71139 0.71474 0.71555 0.72192 Eigenvalues --- 0.73049 0.75010 0.76090 0.76500 0.77308 Eigenvalues --- 0.79267 0.79474 0.81128 0.81187 0.81624 Eigenvalues --- 0.81664 0.82045 0.82100 0.82462 0.83259 Eigenvalues --- 0.83722 0.84405 0.85075 0.86026 0.86143 Eigenvalues --- 0.87318 0.87485 0.87683 0.87924 0.88306 Eigenvalues --- 0.88786 0.89268 0.93703 0.94144 0.94324 Eigenvalues --- 0.97688 0.99226 1.00107 1.02137 1.03741 Eigenvalues --- 1.07034 1.08936 1.09418 1.10009 1.10313 Eigenvalues --- 1.13232 1.19331 1.20529 1.24333 1.28766 Eigenvalues --- 1.30185 1.30579 1.30807 1.36040 1.50533 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49198 -0.41788 0.38461 0.37906 -0.35826 X43 Z47 Y47 Z6 Y3 1 -0.25742 0.14297 0.10044 -0.09492 -0.08999 RFO step: Lambda0=4.989064717D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000004 -0.000015 0.000064 0.000000 -0.000006 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47759 0.00000 0.00000 0.00007 0.00008 0.47767 Y1 0.66519 0.00000 0.00000 0.00001 0.00000 0.66519 Z1 -0.66362 0.00000 0.00000 0.00013 0.00020 -0.66342 X2 3.63031 0.00000 0.00000 -0.00048 -0.00050 3.62981 Y2 6.57871 0.00000 0.00000 -0.00125 -0.00126 6.57744 Z2 5.69084 0.00001 0.00000 0.00117 0.00126 5.69209 X3 -0.64869 0.00000 0.00000 0.00002 0.00002 -0.64867 Y3 -2.66671 0.00000 0.00000 0.00003 0.00002 -2.66669 Z3 0.17517 0.00000 0.00000 0.00013 0.00019 0.17536 X4 3.64629 0.00000 0.00000 0.00007 0.00007 3.64636 Y4 -0.40332 0.00000 0.00000 0.00003 0.00001 -0.40330 Z4 0.03962 0.00000 0.00000 0.00022 0.00030 0.03992 X5 -2.12835 0.00000 0.00000 -0.00008 -0.00008 -2.12843 Y5 2.14082 0.00000 0.00000 0.00006 0.00005 2.14087 Z5 1.37595 0.00000 0.00000 -0.00010 -0.00005 1.37590 X6 1.62901 0.00000 0.00000 0.00010 0.00011 1.62912 Y6 4.16366 0.00000 0.00000 0.00004 0.00002 4.16368 Z6 -0.87493 0.00000 0.00000 0.00018 0.00026 -0.87467 X7 -2.50352 0.00000 0.00000 0.00009 0.00008 -2.50344 Y7 -3.47401 0.00000 0.00000 0.00004 0.00003 -3.47398 Z7 1.57323 0.00000 0.00000 0.00023 0.00028 1.57351 X8 -2.90053 0.00000 0.00000 0.00012 0.00011 -2.90043 Y8 -6.13349 0.00000 0.00000 0.00005 0.00004 -6.13346 Z8 1.93188 0.00000 0.00000 0.00031 0.00036 1.93224 X9 -5.01809 0.00000 0.00000 0.00021 0.00019 -5.01790 Y9 -6.85825 0.00000 0.00000 0.00008 0.00006 -6.85819 Z9 3.27976 0.00000 0.00000 0.00048 0.00051 3.28027 X10 -5.38592 0.00000 0.00000 0.00024 0.00022 -5.38571 Y10 -8.85143 0.00000 0.00000 0.00009 0.00007 -8.85136 Z10 3.54845 0.00000 0.00000 0.00057 0.00060 3.54905 X11 -6.73310 0.00000 0.00000 0.00027 0.00025 -6.73285 Y11 -5.15229 0.00000 0.00000 0.00009 0.00008 -5.15220 Z11 4.37976 0.00000 0.00000 0.00054 0.00057 4.38033 X12 -6.29931 0.00000 0.00000 0.00023 0.00021 -6.29910 Y12 -2.62001 0.00000 0.00000 0.00009 0.00008 -2.61994 Z12 4.14503 0.00000 0.00000 0.00043 0.00045 4.14548 X13 -7.56160 0.00000 0.00000 0.00027 0.00025 -7.56136 Y13 -1.24888 0.00000 0.00000 0.00011 0.00010 -1.24878 Z13 4.99775 0.00000 0.00000 0.00046 0.00048 4.99824 X14 -4.20441 0.00000 0.00000 0.00013 0.00012 -4.20429 Y14 -1.75164 0.00000 0.00000 0.00006 0.00005 -1.75159 Z14 2.73777 0.00000 0.00000 0.00027 0.00031 2.73808 X15 -3.89345 0.00000 0.00000 0.00004 0.00003 -3.89342 Y15 0.90864 0.00000 0.00000 0.00006 0.00005 0.90869 Z15 2.54771 0.00000 0.00000 0.00009 0.00013 2.54783 X16 -5.31230 0.00000 0.00000 0.00005 0.00004 -5.31226 Y16 2.01839 0.00000 0.00000 0.00007 0.00006 2.01845 Z16 3.53684 0.00000 0.00000 0.00010 0.00013 3.53697 X17 -2.01815 0.00000 0.00000 -0.00027 -0.00028 -2.01842 Y17 4.93914 0.00000 0.00000 0.00009 0.00007 4.93921 Z17 1.58393 0.00000 0.00000 -0.00030 -0.00025 1.58367 X18 -0.83923 0.00000 0.00000 -0.00062 -0.00063 -0.83986 Y18 5.35769 0.00000 0.00000 0.00027 0.00026 5.35795 Z18 3.23784 0.00000 0.00000 -0.00010 -0.00004 3.23780 X19 -4.54682 0.00000 0.00000 -0.00040 -0.00041 -4.54723 Y19 6.30262 0.00000 0.00000 -0.00003 -0.00004 6.30258 Z19 1.81251 0.00000 0.00000 -0.00094 -0.00090 1.81161 X20 -5.52889 0.00000 0.00000 -0.00079 -0.00081 -5.52969 Y20 5.76757 0.00000 0.00000 0.00001 0.00000 5.76757 Z20 3.54663 0.00000 0.00000 -0.00115 -0.00111 3.54552 X21 -5.75740 0.00000 0.00000 -0.00001 0.00000 -5.75740 Y21 5.77093 0.00000 0.00000 -0.00017 -0.00019 5.77075 Z21 0.21816 0.00000 0.00000 -0.00119 -0.00117 0.21699 X22 -4.11450 0.00000 0.00000 -0.00055 -0.00055 -4.11505 Y22 9.16641 0.00000 0.00000 0.00000 -0.00001 9.16639 Z22 1.84645 0.00000 0.00000 -0.00096 -0.00092 1.84552 X23 -3.10497 0.00000 0.00000 -0.00100 -0.00102 -3.10598 Y23 9.67237 0.00000 0.00000 0.00013 0.00011 9.67248 Z23 3.58322 0.00000 0.00000 -0.00073 -0.00068 3.58254 X24 -5.94064 0.00000 0.00000 -0.00062 -0.00062 -5.94127 Y24 10.12719 0.00000 0.00000 -0.00008 -0.00010 10.12709 Z24 1.91226 0.00000 0.00000 -0.00145 -0.00142 1.91083 X25 -2.58872 0.00000 0.00000 -0.00004 -0.00003 -2.58875 Y25 10.06760 0.00000 0.00000 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2.98444 0.00000 0.00000 -0.00013 -0.00004 2.98440 X69 7.00819 0.00000 0.00000 0.00023 0.00022 7.00841 Y69 -6.21437 0.00000 0.00000 -0.00068 -0.00070 -6.21507 Z69 2.86660 0.00000 0.00000 -0.00096 -0.00085 2.86575 X70 10.39608 0.00000 0.00000 -0.00017 -0.00016 10.39592 Y70 -5.07049 0.00000 0.00000 -0.00012 -0.00013 -5.07062 Z70 -0.80514 0.00000 0.00000 -0.00122 -0.00109 -0.80624 X71 11.88866 0.00000 0.00000 0.00002 0.00002 11.88868 Y71 -4.40984 0.00000 0.00000 -0.00055 -0.00057 -4.41041 Z71 0.46228 0.00000 0.00000 -0.00121 -0.00107 0.46120 X72 10.16049 0.00000 0.00000 -0.00025 -0.00025 10.16024 Y72 -7.09674 0.00000 0.00000 -0.00020 -0.00021 -7.09695 Z72 -0.47843 0.00000 0.00000 -0.00173 -0.00160 -0.48003 X73 11.02938 0.00000 0.00000 -0.00038 -0.00036 11.02902 Y73 -4.81923 0.00000 0.00000 0.00037 0.00035 -4.81888 Z73 -2.75704 0.00000 0.00000 -0.00123 -0.00110 -2.75814 X74 1.55310 0.00000 0.00000 0.00016 0.00015 1.55324 Y74 -7.55932 0.00000 0.00000 0.00010 0.00008 -7.55923 Z74 2.35801 0.00000 0.00000 -0.00001 0.00007 2.35807 X75 2.98918 0.00000 0.00000 0.00015 0.00014 2.98932 Y75 -8.91709 0.00000 0.00000 0.00015 0.00013 -8.91696 Z75 1.74887 0.00000 0.00000 -0.00016 -0.00007 1.74879 X76 2.22813 0.00000 0.00000 0.00004 0.00004 2.22817 Y76 -5.67046 0.00000 0.00000 0.00013 0.00011 -5.67035 Z76 1.91220 0.00000 0.00000 -0.00006 0.00002 1.91222 X77 1.33430 0.00000 0.00000 0.00035 0.00033 1.33463 Y77 -7.72552 0.00000 0.00000 0.00007 0.00006 -7.72546 Z77 4.40758 0.00000 0.00000 0.00001 0.00008 4.40767 X78 -0.57029 0.00000 0.00000 -0.00017 -0.00016 -0.57044 Y78 -7.98245 0.00000 0.00000 -0.00003 -0.00005 -7.98249 Z78 -1.86590 0.00000 0.00000 0.00018 0.00024 -1.86566 X79 -2.33258 0.00000 0.00000 -0.00025 -0.00023 -2.33281 Y79 -8.38646 0.00000 0.00000 -0.00003 -0.00005 -8.38651 Z79 -2.87096 0.00000 0.00000 0.00032 0.00037 -2.87059 X80 0.14732 0.00000 0.00000 -0.00019 -0.00017 0.14715 Y80 -6.14603 0.00000 0.00000 -0.00005 -0.00007 -6.14610 Z80 -2.44902 0.00000 0.00000 0.00009 0.00016 -2.44887 X81 0.81252 0.00000 0.00000 -0.00023 -0.00021 0.81230 Y81 -9.41294 0.00000 0.00000 -0.00006 -0.00007 -9.41301 Z81 -2.42737 0.00000 0.00000 0.00010 0.00017 -2.42720 X82 -1.76929 0.00000 0.00000 0.00013 0.00012 -1.76917 Y82 -10.80444 0.00000 0.00000 0.00004 0.00003 -10.80441 Z82 1.66408 0.00000 0.00000 0.00035 0.00040 1.66448 X83 -1.96903 0.00000 0.00000 0.00028 0.00026 -1.96877 Y83 -11.08916 0.00000 0.00000 0.00010 0.00008 -11.08908 Z83 3.70108 0.00000 0.00000 0.00037 0.00042 3.70150 X84 -3.54579 0.00000 0.00000 0.00006 0.00006 -3.54574 Y84 -11.33071 0.00000 0.00000 0.00000 -0.00001 -11.33072 Z84 0.74653 0.00000 0.00000 0.00049 0.00054 0.74707 X85 -0.31189 0.00000 0.00000 0.00009 0.00009 -0.31180 Y85 -12.10699 0.00000 0.00000 0.00004 0.00003 -12.10696 Z85 0.99602 0.00000 0.00000 0.00027 0.00033 0.99636 X86 -1.94654 0.00000 0.00000 0.00011 0.00015 -1.94639 Y86 -0.60157 0.00000 0.00000 -0.00009 -0.00011 -0.60167 Z86 -7.04479 0.00000 0.00000 0.00014 0.00019 -7.04460 X87 -0.19728 0.00000 0.00000 0.00002 0.00005 -0.19723 Y87 -3.26961 0.00000 0.00000 -0.00010 -0.00012 -3.26973 Z87 -5.72101 0.00000 0.00000 0.00023 0.00030 -5.72071 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.087646D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244100 -0.364567 -0.353753 2 17 0 -1.831814 -3.523867 3.019849 3 8 0 0.305012 1.415343 0.083721 4 8 0 -1.935450 0.157961 0.015261 5 7 0 1.154241 -1.104778 0.729303 6 7 0 -0.804416 -2.231681 -0.458852 7 6 0 1.274467 1.871034 0.822466 8 6 0 1.447335 3.284123 1.007000 9 6 0 2.556940 3.699706 1.719441 10 1 0 2.723679 4.759743 1.857706 11 6 0 3.487528 2.823359 2.305498 12 6 0 3.293388 1.477301 2.186270 13 1 0 3.979920 0.771273 2.640664 14 6 0 2.197793 0.985943 1.442706 15 6 0 2.070396 -0.426035 1.347412 16 1 0 2.836057 -0.991338 1.873509 17 6 0 1.134826 -2.586175 0.844982 18 1 0 0.516421 -2.820672 1.720679 19 6 0 2.491380 -3.271778 0.969465 20 1 0 3.002819 -2.971581 1.886333 21 1 0 3.124932 -2.976874 0.125067 22 6 0 2.302536 -4.792644 0.993079 23 1 0 1.774928 -5.070855 1.912852 24 1 0 3.281910 -5.275332 1.030399 25 6 0 1.508769 -5.295196 -0.212066 26 1 0 1.359435 -6.374982 -0.140500 27 1 0 2.080889 -5.112006 -1.129320 28 6 0 0.151561 -4.594494 -0.313900 29 1 0 -0.383372 -4.937334 -1.203711 30 1 0 -0.458619 -4.833367 0.564540 31 6 0 0.375303 -3.092469 -0.380498 32 1 0 0.973224 -2.861958 -1.272257 33 6 0 -2.000367 -2.680955 -0.488147 34 1 0 -2.172236 -3.755032 -0.497642 35 6 0 -3.164457 -1.834999 -0.535392 36 6 0 -4.398551 -2.444028 -0.809548 37 1 0 -4.435215 -3.518167 -0.955568 38 6 0 -5.534941 -1.679767 -0.905484 39 6 0 -5.443468 -0.298254 -0.714494 40 1 0 -6.353008 0.281217 -0.800072 41 6 0 -4.253559 0.352855 -0.418549 42 6 0 -3.078418 -0.441769 -0.318294 43 8 0 0.148886 -0.304365 -1.888976 44 1 0 -6.492378 -2.134031 -1.128055 45 1 0 4.330745 3.220382 2.856072 46 6 0 0.876624 1.016114 -2.911082 47 6 0 1.968464 1.423103 -2.150206 48 1 0 1.925285 2.388699 -1.664640 49 6 0 3.122863 0.623220 -1.877877 50 6 0 3.240687 -0.711499 -2.319132 51 6 0 4.135763 1.159778 -1.062007 52 6 0 4.330381 -1.473503 -1.947029 53 1 0 2.466400 -1.151594 -2.935160 54 6 0 5.230203 0.393412 -0.699519 55 1 0 4.042310 2.179619 -0.703865 56 6 0 5.324859 -0.924240 -1.135224 57 1 0 4.410133 -2.501162 -2.280500 58 1 0 6.000355 0.815118 -0.065587 59 1 0 6.174428 -1.530003 -0.842361 60 6 0 -4.212133 1.866733 -0.176343 61 6 0 0.396964 4.292676 0.515816 62 6 0 -3.190312 2.532560 -1.118490 63 1 0 -2.184785 2.148461 -0.962879 64 1 0 -3.475213 2.362868 -2.161752 65 1 0 -3.174756 3.612415 -0.943638 66 6 0 -3.859537 2.116569 1.302049 67 1 0 -4.637148 1.697231 1.947796 68 1 0 -2.906336 1.661080 1.567234 69 1 0 -3.795776 3.190833 1.498463 70 6 0 -5.570721 2.531174 -0.443244 71 1 0 -6.351540 2.163469 0.228324 72 1 0 -5.474416 3.606980 -0.274379 73 1 0 -5.901537 2.385516 -1.475820 74 6 0 -0.928609 3.977222 1.228263 75 1 0 -1.706975 4.674254 0.902742 76 1 0 -1.259246 2.967741 0.995965 77 1 0 -0.815909 4.072314 2.312575 78 6 0 0.190263 4.222117 -1.007128 79 1 0 1.117236 4.458348 -1.539261 80 1 0 -0.163574 3.239505 -1.312205 81 1 0 -0.560946 4.958451 -1.307554 82 6 0 0.783983 5.738721 0.855503 83 1 0 0.884957 5.896214 1.932914 84 1 0 1.716746 6.039998 0.369438 85 1 0 -0.004869 6.406120 0.498912 86 1 0 1.022890 0.326443 -3.732323 87 1 0 0.059927 1.716121 -3.037735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899953 0.0788356 0.0527975 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75634-101.60872 -27.53440 -23.61967 -23.60298 Alpha occ. eigenvalues -- -23.58481 -19.31870 -19.26301 -19.25282 -14.49070 Alpha occ. eigenvalues -- -14.48069 -10.37456 -10.37012 -10.36500 -10.36432 Alpha occ. eigenvalues -- -10.34134 -10.33925 -10.33714 -10.33683 -10.32203 Alpha occ. eigenvalues -- -10.31483 -10.31420 -10.31359 -10.30797 -10.30750 Alpha occ. eigenvalues -- -10.30598 -10.30503 -10.30488 -10.30471 -10.30314 Alpha occ. eigenvalues -- -10.30194 -10.30179 -10.30100 -10.30087 -10.29694 Alpha occ. eigenvalues -- -10.29236 -10.28931 -10.28914 -10.28860 -10.28484 Alpha occ. eigenvalues -- -10.28428 -10.26877 -10.26768 -10.26622 -10.26260 Alpha occ. eigenvalues -- -10.26094 -10.25961 -9.47708 -7.21999 -7.21997 Alpha occ. eigenvalues -- -7.21980 -3.34516 -2.22927 -2.19553 -2.16626 Alpha occ. eigenvalues -- -1.14428 -1.13806 -1.08750 -1.07940 -1.06191 Alpha occ. eigenvalues -- -0.99154 -0.97492 -0.97070 -0.95060 -0.92761 Alpha occ. eigenvalues -- -0.92483 -0.92351 -0.88871 -0.87853 -0.87240 Alpha occ. eigenvalues -- -0.85303 -0.85136 -0.84805 -0.83809 -0.83703 Alpha occ. eigenvalues -- -0.79448 -0.78780 -0.78537 -0.78148 -0.77842 Alpha occ. eigenvalues -- -0.76809 -0.76715 -0.75395 -0.72776 -0.72411 Alpha occ. eigenvalues -- -0.72316 -0.72186 -0.71232 -0.68333 -0.68036 Alpha occ. eigenvalues -- -0.67304 -0.66132 -0.65488 -0.64549 -0.63305 Alpha occ. eigenvalues -- -0.62984 -0.61163 -0.61153 -0.60232 -0.59679 Alpha occ. eigenvalues -- -0.59245 -0.57878 -0.57251 -0.57106 -0.56809 Alpha occ. eigenvalues -- -0.56339 -0.55860 -0.55619 -0.55370 -0.54941 Alpha occ. eigenvalues -- -0.54668 -0.54276 -0.53910 -0.53403 -0.53180 Alpha occ. eigenvalues -- -0.53028 -0.52573 -0.52258 -0.52164 -0.51986 Alpha occ. eigenvalues -- -0.51551 -0.51177 -0.50513 -0.50285 -0.49550 Alpha occ. eigenvalues -- -0.49272 -0.48507 -0.48120 -0.48039 -0.47909 Alpha occ. eigenvalues -- -0.47494 -0.46950 -0.46353 -0.46165 -0.45998 Alpha occ. eigenvalues -- -0.45727 -0.45452 -0.45372 -0.45272 -0.45077 Alpha occ. eigenvalues -- -0.44874 -0.44527 -0.44394 -0.44027 -0.43552 Alpha occ. eigenvalues -- -0.43232 -0.42979 -0.42883 -0.42490 -0.42041 Alpha occ. eigenvalues -- -0.41557 -0.41235 -0.41157 -0.40903 -0.40506 Alpha occ. eigenvalues -- -0.39886 -0.39353 -0.38893 -0.38601 -0.37508 Alpha occ. eigenvalues -- -0.35826 -0.33954 -0.33776 -0.33338 -0.32717 Alpha occ. eigenvalues -- -0.32631 -0.32223 -0.31010 -0.30454 -0.28875 Alpha virt. eigenvalues -- -0.08901 -0.04016 -0.02366 -0.00107 0.00281 Alpha virt. eigenvalues -- 0.03449 0.04175 0.05587 0.06345 0.06529 Alpha virt. eigenvalues -- 0.09943 0.10171 0.10602 0.10999 0.11854 Alpha virt. eigenvalues -- 0.12073 0.12732 0.12918 0.13160 0.13478 Alpha virt. eigenvalues -- 0.14079 0.14565 0.14908 0.15084 0.15825 Alpha virt. eigenvalues -- 0.16028 0.16399 0.16851 0.17285 0.17705 Alpha virt. eigenvalues -- 0.17816 0.18087 0.18342 0.18813 0.19064 Alpha virt. eigenvalues -- 0.19388 0.19815 0.19930 0.20280 0.20473 Alpha virt. eigenvalues -- 0.20611 0.21031 0.21366 0.21709 0.21889 Alpha virt. eigenvalues -- 0.22181 0.22295 0.22543 0.22782 0.23173 Alpha virt. eigenvalues -- 0.23575 0.23966 0.24050 0.24414 0.24803 Alpha virt. eigenvalues -- 0.24887 0.25421 0.25567 0.25678 0.26113 Alpha virt. eigenvalues -- 0.26365 0.27158 0.27440 0.27668 0.27960 Alpha virt. eigenvalues -- 0.28268 0.28864 0.29350 0.29461 0.29874 Alpha virt. eigenvalues -- 0.30282 0.30673 0.30897 0.31637 0.31744 Alpha virt. eigenvalues -- 0.31980 0.32284 0.32948 0.33371 0.33570 Alpha virt. eigenvalues -- 0.33859 0.34159 0.34726 0.35069 0.35178 Alpha virt. eigenvalues -- 0.35863 0.36081 0.36180 0.36799 0.36862 Alpha virt. eigenvalues -- 0.37276 0.37449 0.38230 0.38732 0.38768 Alpha virt. eigenvalues -- 0.39069 0.39380 0.40113 0.40544 0.40680 Alpha virt. eigenvalues -- 0.41466 0.41545 0.41804 0.42193 0.42375 Alpha virt. eigenvalues -- 0.42628 0.43003 0.43204 0.43833 0.43930 Alpha virt. eigenvalues -- 0.44135 0.44400 0.44895 0.45237 0.45641 Alpha virt. eigenvalues -- 0.45836 0.46223 0.46403 0.46634 0.47016 Alpha virt. eigenvalues -- 0.47167 0.47268 0.47746 0.47890 0.48497 Alpha virt. eigenvalues -- 0.48846 0.49207 0.49421 0.49483 0.49886 Alpha virt. eigenvalues -- 0.50074 0.50597 0.51120 0.51463 0.51735 Alpha virt. eigenvalues -- 0.51891 0.52055 0.52438 0.52707 0.53029 Alpha virt. eigenvalues -- 0.53287 0.54317 0.54763 0.55030 0.55619 Alpha virt. eigenvalues -- 0.56006 0.56215 0.56769 0.57023 0.57345 Alpha virt. eigenvalues -- 0.57737 0.58208 0.58422 0.58893 0.59375 Alpha virt. eigenvalues -- 0.59713 0.59927 0.60101 0.60405 0.60781 Alpha virt. eigenvalues -- 0.60901 0.61412 0.61561 0.61968 0.62445 Alpha virt. eigenvalues -- 0.63051 0.63414 0.63556 0.63605 0.64069 Alpha virt. eigenvalues -- 0.64472 0.64827 0.64932 0.65383 0.65718 Alpha virt. eigenvalues -- 0.65906 0.65988 0.66437 0.66676 0.66815 Alpha virt. eigenvalues -- 0.67115 0.67310 0.67603 0.67724 0.67902 Alpha virt. eigenvalues -- 0.68183 0.68518 0.68678 0.68867 0.68926 Alpha virt. eigenvalues -- 0.69131 0.69475 0.69669 0.69794 0.70094 Alpha virt. eigenvalues -- 0.70200 0.70496 0.70700 0.71123 0.71196 Alpha virt. eigenvalues -- 0.71364 0.71619 0.71730 0.72100 0.72214 Alpha virt. eigenvalues -- 0.72343 0.72529 0.72952 0.73106 0.73329 Alpha virt. eigenvalues -- 0.73908 0.74248 0.74348 0.74470 0.74708 Alpha virt. eigenvalues -- 0.74779 0.75267 0.75408 0.75809 0.76259 Alpha virt. eigenvalues -- 0.77007 0.77656 0.77705 0.77941 0.78165 Alpha virt. eigenvalues -- 0.78635 0.78940 0.79089 0.79614 0.79914 Alpha virt. eigenvalues -- 0.79940 0.80606 0.80967 0.81275 0.81574 Alpha virt. eigenvalues -- 0.82383 0.82861 0.83061 0.83491 0.84344 Alpha virt. eigenvalues -- 0.84448 0.85001 0.85634 0.86077 0.86951 Alpha virt. eigenvalues -- 0.86999 0.87259 0.88016 0.88725 0.88874 Alpha virt. eigenvalues -- 0.89332 0.89849 0.90258 0.90693 0.91318 Alpha virt. eigenvalues -- 0.91850 0.92150 0.92708 0.93763 0.94437 Alpha virt. eigenvalues -- 0.94582 0.95373 0.95931 0.96078 0.96448 Alpha virt. eigenvalues -- 0.97337 0.97973 0.98795 0.99500 0.99649 Alpha virt. eigenvalues -- 0.99911 1.00083 1.01004 1.01498 1.02238 Alpha virt. eigenvalues -- 1.02531 1.02979 1.03352 1.03879 1.04163 Alpha virt. eigenvalues -- 1.04947 1.05018 1.05119 1.05233 1.05380 Alpha virt. eigenvalues -- 1.05755 1.06379 1.06723 1.07325 1.07532 Alpha virt. eigenvalues -- 1.07801 1.08526 1.09117 1.09261 1.09696 Alpha virt. eigenvalues -- 1.10266 1.10557 1.11054 1.11264 1.12233 Alpha virt. eigenvalues -- 1.12425 1.13159 1.13801 1.14470 1.14792 Alpha virt. eigenvalues -- 1.15018 1.15532 1.16037 1.16557 1.17209 Alpha virt. eigenvalues -- 1.17523 1.17703 1.18148 1.18854 1.19915 Alpha virt. eigenvalues -- 1.20091 1.20330 1.20740 1.21018 1.21413 Alpha virt. eigenvalues -- 1.21582 1.22746 1.22971 1.23511 1.24324 Alpha virt. eigenvalues -- 1.24710 1.25212 1.25774 1.26797 1.27273 Alpha virt. eigenvalues -- 1.27687 1.28628 1.29137 1.30334 1.30992 Alpha virt. eigenvalues -- 1.31445 1.31916 1.32900 1.33467 1.33809 Alpha virt. eigenvalues -- 1.34353 1.34432 1.35271 1.35913 1.36530 Alpha virt. eigenvalues -- 1.37427 1.37841 1.39161 1.41124 1.42414 Alpha virt. eigenvalues -- 1.43306 1.43892 1.44957 1.45708 1.46157 Alpha virt. eigenvalues -- 1.46546 1.47141 1.47626 1.48325 1.48555 Alpha virt. eigenvalues -- 1.49205 1.49503 1.49914 1.50402 1.50639 Alpha virt. eigenvalues -- 1.51165 1.52368 1.52969 1.53265 1.53557 Alpha virt. eigenvalues -- 1.53697 1.53905 1.54667 1.54963 1.55110 Alpha virt. eigenvalues -- 1.55323 1.55464 1.55905 1.56310 1.56609 Alpha virt. eigenvalues -- 1.56752 1.57128 1.57244 1.57780 1.58022 Alpha virt. eigenvalues -- 1.58393 1.58685 1.58977 1.59255 1.59556 Alpha virt. eigenvalues -- 1.59932 1.60085 1.60345 1.60951 1.61016 Alpha virt. eigenvalues -- 1.61376 1.61494 1.61865 1.61956 1.62444 Alpha virt. eigenvalues -- 1.62834 1.62976 1.63325 1.63623 1.63846 Alpha virt. eigenvalues -- 1.64268 1.64963 1.65292 1.65607 1.65887 Alpha virt. eigenvalues -- 1.66106 1.66572 1.66959 1.67421 1.67702 Alpha virt. eigenvalues -- 1.68110 1.68641 1.69520 1.69743 1.70382 Alpha virt. eigenvalues -- 1.70517 1.70616 1.71279 1.71680 1.71845 Alpha virt. eigenvalues -- 1.72130 1.73093 1.73105 1.73702 1.73818 Alpha virt. eigenvalues -- 1.74149 1.74594 1.74823 1.75130 1.75690 Alpha virt. eigenvalues -- 1.75862 1.75973 1.76156 1.76706 1.77186 Alpha virt. eigenvalues -- 1.77843 1.78558 1.78854 1.79157 1.79362 Alpha virt. eigenvalues -- 1.79895 1.80245 1.80657 1.80929 1.81243 Alpha virt. eigenvalues -- 1.81550 1.81842 1.82441 1.82804 1.83179 Alpha virt. eigenvalues -- 1.83336 1.83651 1.83747 1.84503 1.84738 Alpha virt. eigenvalues -- 1.84928 1.85513 1.85654 1.86064 1.86557 Alpha virt. eigenvalues -- 1.86792 1.87106 1.87723 1.88514 1.88987 Alpha virt. eigenvalues -- 1.89137 1.90067 1.90446 1.90716 1.91550 Alpha virt. eigenvalues -- 1.91602 1.91808 1.92277 1.92625 1.93449 Alpha virt. eigenvalues -- 1.93956 1.94273 1.94519 1.95084 1.95539 Alpha virt. eigenvalues -- 1.95885 1.95988 1.96564 1.96972 1.97541 Alpha virt. eigenvalues -- 1.98045 1.98289 1.98481 1.99124 1.99436 Alpha virt. eigenvalues -- 1.99695 2.00088 2.00270 2.00939 2.01308 Alpha virt. eigenvalues -- 2.01518 2.02231 2.02898 2.03104 2.03513 Alpha virt. eigenvalues -- 2.03721 2.04193 2.04639 2.04917 2.05274 Alpha virt. eigenvalues -- 2.05471 2.05704 2.06231 2.06723 2.07128 Alpha virt. eigenvalues -- 2.07603 2.08178 2.08675 2.09311 2.09519 Alpha virt. eigenvalues -- 2.10740 2.11855 2.12235 2.12252 2.13503 Alpha virt. eigenvalues -- 2.14211 2.15062 2.15381 2.15878 2.16815 Alpha virt. eigenvalues -- 2.17137 2.17561 2.18449 2.18813 2.19213 Alpha virt. eigenvalues -- 2.19818 2.20395 2.20542 2.21806 2.21959 Alpha virt. eigenvalues -- 2.22450 2.23101 2.23847 2.24795 2.25184 Alpha virt. eigenvalues -- 2.26550 2.26821 2.27272 2.27704 2.28200 Alpha virt. eigenvalues -- 2.29638 2.30330 2.30736 2.30939 2.31162 Alpha virt. eigenvalues -- 2.31444 2.31768 2.31892 2.32135 2.32612 Alpha virt. eigenvalues -- 2.32930 2.34214 2.34778 2.35016 2.36447 Alpha virt. eigenvalues -- 2.36841 2.37045 2.37215 2.38616 2.39174 Alpha virt. eigenvalues -- 2.39949 2.40171 2.40475 2.41020 2.41221 Alpha virt. eigenvalues -- 2.41895 2.42340 2.42913 2.43454 2.43830 Alpha virt. eigenvalues -- 2.44640 2.45592 2.45747 2.46849 2.47067 Alpha virt. eigenvalues -- 2.47412 2.47790 2.48115 2.48787 2.49246 Alpha virt. eigenvalues -- 2.49565 2.50647 2.50955 2.51427 2.52441 Alpha virt. eigenvalues -- 2.52796 2.53308 2.54187 2.54854 2.55763 Alpha virt. eigenvalues -- 2.56192 2.56380 2.57122 2.57417 2.58222 Alpha virt. eigenvalues -- 2.58327 2.58500 2.59968 2.60154 2.60249 Alpha virt. eigenvalues -- 2.60814 2.61259 2.61435 2.62108 2.62510 Alpha virt. eigenvalues -- 2.62605 2.63480 2.63829 2.64187 2.64762 Alpha virt. eigenvalues -- 2.65062 2.65305 2.65890 2.66181 2.67046 Alpha virt. eigenvalues -- 2.67309 2.68142 2.68337 2.69072 2.69334 Alpha virt. eigenvalues -- 2.69676 2.70185 2.70621 2.70697 2.71070 Alpha virt. eigenvalues -- 2.71332 2.71748 2.71981 2.72221 2.72743 Alpha virt. eigenvalues -- 2.73177 2.73542 2.74424 2.74722 2.75205 Alpha virt. eigenvalues -- 2.75369 2.75623 2.76047 2.76625 2.77096 Alpha virt. eigenvalues -- 2.77436 2.77978 2.78070 2.78919 2.79351 Alpha virt. eigenvalues -- 2.79497 2.80194 2.80685 2.80851 2.81410 Alpha virt. eigenvalues -- 2.81964 2.82437 2.82617 2.82823 2.83197 Alpha virt. eigenvalues -- 2.83638 2.84017 2.84092 2.84540 2.84947 Alpha virt. eigenvalues -- 2.85043 2.86108 2.86215 2.86280 2.87308 Alpha virt. eigenvalues -- 2.87630 2.87813 2.88019 2.88721 2.89323 Alpha virt. eigenvalues -- 2.90380 2.90403 2.91485 2.91598 2.91939 Alpha virt. eigenvalues -- 2.92662 2.92925 2.93540 2.94145 2.94747 Alpha virt. eigenvalues -- 2.95308 2.95579 2.95990 2.97012 2.97347 Alpha virt. eigenvalues -- 2.97920 2.98580 2.99133 2.99589 2.99872 Alpha virt. eigenvalues -- 3.00203 3.00371 3.00873 3.02519 3.02887 Alpha virt. eigenvalues -- 3.03659 3.04626 3.05096 3.06003 3.07078 Alpha virt. eigenvalues -- 3.07262 3.07394 3.08314 3.08732 3.10857 Alpha virt. eigenvalues -- 3.11628 3.12208 3.12863 3.14398 3.14473 Alpha virt. eigenvalues -- 3.15891 3.16466 3.17597 3.18503 3.18958 Alpha virt. eigenvalues -- 3.20000 3.20341 3.20531 3.21707 3.22331 Alpha virt. eigenvalues -- 3.23238 3.24888 3.25773 3.26354 3.27097 Alpha virt. eigenvalues -- 3.28123 3.29436 3.29927 3.30534 3.31442 Alpha virt. eigenvalues -- 3.32624 3.33564 3.34081 3.34728 3.35369 Alpha virt. eigenvalues -- 3.36359 3.37141 3.37588 3.38089 3.39194 Alpha virt. eigenvalues -- 3.41793 3.43228 3.44490 3.46034 3.46389 Alpha virt. eigenvalues -- 3.46917 3.49721 3.51169 3.52638 3.54560 Alpha virt. eigenvalues -- 3.55341 3.57305 3.58333 3.60055 3.60180 Alpha virt. eigenvalues -- 3.61684 3.63496 3.64489 3.66065 3.66702 Alpha virt. eigenvalues -- 3.70412 3.71582 3.73381 3.74210 3.76307 Alpha virt. eigenvalues -- 3.77480 3.79810 3.80383 3.82051 3.85264 Alpha virt. eigenvalues -- 3.85874 3.87843 3.87982 3.88206 3.89093 Alpha virt. eigenvalues -- 3.89155 3.89468 3.89913 3.90441 3.90676 Alpha virt. eigenvalues -- 3.91187 3.91892 3.92123 3.92462 3.94409 Alpha virt. eigenvalues -- 3.95684 3.95982 3.96392 3.97830 3.99570 Alpha virt. eigenvalues -- 4.00096 4.01845 4.06448 4.10232 4.13257 Alpha virt. eigenvalues -- 4.13710 4.14567 4.17154 4.19483 4.19979 Alpha virt. eigenvalues -- 4.22621 4.22832 4.23420 4.24634 4.28116 Alpha virt. eigenvalues -- 4.34456 4.35044 4.36075 4.37767 4.38645 Alpha virt. eigenvalues -- 4.39213 4.39958 4.44021 4.46070 4.48600 Alpha virt. eigenvalues -- 4.53061 4.53867 4.55735 4.57106 4.59117 Alpha virt. eigenvalues -- 4.91754 4.92252 4.93324 4.99605 5.10480 Alpha virt. eigenvalues -- 5.10788 5.12923 5.17644 5.21138 5.35323 Alpha virt. eigenvalues -- 5.40841 5.47013 5.52299 5.53350 5.59550 Alpha virt. eigenvalues -- 5.66843 5.78030 5.78670 6.13723 7.65540 Alpha virt. eigenvalues -- 7.72205 7.83735 9.63422 23.64696 23.65673 Alpha virt. eigenvalues -- 23.68275 23.70293 23.91370 23.92857 23.93807 Alpha virt. eigenvalues -- 23.94057 23.95414 24.01058 24.01613 24.02720 Alpha virt. eigenvalues -- 24.03108 24.03569 24.04309 24.04635 24.05803 Alpha virt. eigenvalues -- 24.06405 24.07537 24.07776 24.07835 24.08725 Alpha virt. eigenvalues -- 24.09034 24.09359 24.10747 24.11803 24.12544 Alpha virt. eigenvalues -- 24.15460 24.15610 24.16539 24.18897 24.22663 Alpha virt. eigenvalues -- 24.23288 24.23931 24.31419 24.32487 24.32960 Alpha virt. eigenvalues -- 25.65555 25.67045 25.75806 31.05430 31.09131 Alpha virt. eigenvalues -- 31.14404 35.73094 35.75962 49.93243 50.11130 Alpha virt. eigenvalues -- 50.15941 134.39952 215.65323 713.78213 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.513580 2 Cl -0.972654 3 O -0.583991 4 O -0.597440 5 N -0.657838 6 N -0.583019 7 C 0.315686 8 C -0.062079 9 C -0.080881 10 H 0.139380 11 C -0.134689 12 C -0.065031 13 H 0.130266 14 C -0.250735 15 C 0.347100 16 H 0.166718 17 C 0.025088 18 H 0.206310 19 C -0.252171 20 H 0.149504 21 H 0.151366 22 C -0.240071 23 H 0.132015 24 H 0.140142 25 C -0.235695 26 H 0.140205 27 H 0.130885 28 C -0.276082 29 H 0.152889 30 H 0.155704 31 C -0.026304 32 H 0.181397 33 C 0.308856 34 H 0.162468 35 C -0.199937 36 C -0.068969 37 H 0.130009 38 C -0.128721 39 C -0.090029 40 H 0.136231 41 C -0.050667 42 C 0.299434 43 O -0.455994 44 H 0.126739 45 H 0.126581 46 C -0.139718 47 C -0.059575 48 H 0.179378 49 C -0.079539 50 C -0.070379 51 C -0.090752 52 C -0.136565 53 H 0.147786 54 C -0.109620 55 H 0.154058 56 C -0.083189 57 H 0.148675 58 H 0.140847 59 H 0.145916 60 C -0.239151 61 C -0.234190 62 C -0.294374 63 H 0.142202 64 H 0.114274 65 H 0.117176 66 C -0.287016 67 H 0.116578 68 H 0.141199 69 H 0.122695 70 C -0.314789 71 H 0.126328 72 H 0.129186 73 H 0.128351 74 C -0.287878 75 H 0.117747 76 H 0.150535 77 H 0.115109 78 C -0.308619 79 H 0.123533 80 H 0.138600 81 H 0.126053 82 C -0.315009 83 H 0.128194 84 H 0.128255 85 H 0.130021 86 H 0.193911 87 H 0.188200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.513580 2 Cl -0.972654 3 O -0.583991 4 O -0.597440 5 N -0.657838 6 N -0.583019 7 C 0.315686 8 C -0.062079 9 C 0.058499 11 C -0.008108 12 C 0.065235 14 C -0.250735 15 C 0.513818 17 C 0.231398 19 C 0.048699 22 C 0.032086 25 C 0.035394 28 C 0.032511 31 C 0.155093 33 C 0.471324 35 C -0.199937 36 C 0.061040 38 C -0.001982 39 C 0.046201 41 C -0.050667 42 C 0.299434 43 O -0.455994 46 C 0.242393 47 C 0.119803 49 C -0.079539 50 C 0.077406 51 C 0.063306 52 C 0.012110 54 C 0.031227 56 C 0.062727 60 C -0.239151 61 C -0.234190 62 C 0.079278 66 C 0.093456 70 C 0.069077 74 C 0.095513 78 C 0.079567 82 C 0.071461 Electronic spatial extent (au): = 21952.1625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.3717 Y= 8.8779 Z= -15.4133 Tot= 24.1748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.2722 YY= -276.4382 ZZ= -305.2534 XY= -29.2623 XZ= 35.8775 YZ= 51.0737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.0491 YY= -5.1170 ZZ= -33.9321 XY= -29.2623 XZ= 35.8775 YZ= 51.0737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.7970 YYY= 116.7680 ZZZ= -189.6525 XYY= 139.1164 XXY= 9.5683 XXZ= -46.7784 XZZ= 121.4178 YZZ= 146.9121 YYZ= -191.2155 XYZ= -83.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12698.9224 YYYY= -12401.2791 ZZZZ= -4018.4705 XXXY= -158.6611 XXXZ= 480.6499 YYYX= -346.6922 YYYZ= 803.9274 ZZZX= 323.4701 ZZZY= 531.4992 XXYY= -4295.8824 XXZZ= -3155.9178 YYZZ= -3203.7799 XXYZ= 354.7458 YYXZ= 428.9969 ZZXY= -324.1006 N-N= 6.715898786122D+03 E-N=-2.129235135501D+04 KE= 3.335667538488D+03 1\1\GINC-CX1-1-12-3\FTS\RwB97XD\6-311G(d,p)\C36H44Cl1Mn1N2O3\RZEPA\21- Nov-2013\0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g (d,p) scrf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Ti tle Card Required\\0,1\Mn,0.2527282834,0.3520027824,-0.3511714936\Cl,1 .9210796099,3.4813021801,3.011460664\O,-0.343272772,-1.4111614774,0.09 26979569\O,1.9295335491,-0.2134261037,0.0209655299\N,-1.1262744848,1.1 32874722,0.7281194419\N,0.862033266,2.2033155071,-0.4629932254\C,-1.32 48041364,-1.8383667597,0.8325170463\C,-1.5348956283,-3.2457042803,1.02 23072247\C,-2.6554587014,-3.6292293578,1.7355753878\H,-2.8501080647,-4 .6839769283,1.8777583157\C,-3.5630044726,-2.7264726856,2.3176690774\C, -3.3334486598,-1.3864521166,2.1934546136\H,-4.0014278137,-0.660878307, 2.6446976621\C,-2.2248794585,-0.9269296723,1.4487653994\C,-2.060324013 6,0.4808341093,1.3481881181\H,-2.8111479828,1.0680881243,1.8716164298\ C,-1.0679577564,2.6136794625,0.8381775141\H,-0.4440991927,2.8351697621 ,1.7133925465\C,-2.406075545,3.3352020907,0.9591394911\H,-2.9257602995 ,3.0520673742,1.8767980849\H,-3.0466826491,3.0538447988,0.1154431097\C ,-2.177297169,4.8506531307,0.9770969465\H,-1.6430792053,5.1183986554,1 .8961603767\H,-3.143653483,5.3590773454,1.0119220893\C,-1.3698924014,5 .3275438541,-0.2294157769\H,-1.1922426497,6.4032927982,-0.1618550896\H ,-1.9461079915,5.1559664176,-1.1463515808\C,-0.0315313825,4.5909954777 ,-0.3276703399\H,0.5127462026,4.9162434512,-1.2184186394\H,0.584219073 4,4.8170873863,0.5502657118\C,-0.2946753964,3.0951333712,-0.3887066261 \H,-0.8979423987,2.8770281914,-1.2799848626\C,2.0694071568,2.620856374 4,-0.4931909195\H,2.2694807908,3.6899960613,-0.5066543862\C,3.21086472 48,1.7443951137,-0.5364352537\C,4.460711787,2.3196963538,-0.8120733153 \H,4.5257067134,3.3919334546,-0.9621526964\C,5.5766555351,1.5254440816 ,-0.9043374758\C,5.4487578129,0.1475546497,-0.7081568636\H,6.342785791 2,-0.4559659344,-0.7909188407\C,4.2419611335,-0.4708907717,-0.41053968 88\C,3.0880758483,0.3547496327,-0.3140984574\O,-0.1408261753,0.2962974 891,-1.8864189882\H,6.5458396976,1.9535097602,-1.1279894937\H,-4.41669 02923,-3.0990697339,2.8691819208\C,-0.902467304,-1.0084738798,-2.90398 64536\C,-2.0050728395,-1.3836895394,-2.142302855\H,-1.9875912042,-2.34 8226403,-1.6530396769\C,-3.1381833854,-0.5526807155,-1.873795096\C,-3. 2205976048,0.7829807687,-2.320201752\C,-4.1653165172,-1.0592864316,-1. 0565732359\C,-4.2900800543,1.574803296,-1.9517324323\H,-2.4346476391,1 .2001983199,-2.9373769953\C,-5.2394222824,-0.2630150187,-0.6977386926\ H,-4.098932532,-2.0798580731,-0.6944924288\C,-5.2991298761,1.054996836 3,-1.1385148959\H,-4.3425756069,2.6029242118,-2.289162761\H,-6.0207660 596,-0.6618912567,-0.0627263128\H,-6.1326349875,1.6840137289,-0.848529 0251\C,4.1605809005,-1.9822186272,-0.1626064065\C,-0.5111413906,-4.283 4092226,0.5356686133\C,3.1221363207,-2.6245275953,-1.1029025288\H,2.12 69738344,-2.2135169144,-0.9494306422\H,3.4120004555,-2.466374492,-2.14 66107246\H,3.0780749895,-3.7029236899,-0.9239563331\C,3.8006868131,-2. 2170449111,1.3164868552\H,4.5886909403,-1.8158454885,1.9611580378\H,2. 8596479364,-1.7356275969,1.5792965523\H,3.7085721359,-3.2885020633,1.5 169416908\C,5.501370053,-2.6831851146,-0.4260643169\H,6.2912079777,-2. 33358613,0.244626415\H,5.3766977238,-3.7554324636,-0.2531745873\H,5.83 64957056,-2.5502244395,-1.4589638956\C,0.8218631556,-4.0002172292,1.24 78031109\H,1.5818077054,-4.7187233504,0.925459585\H,1.1790776375,-3.00 06782868,1.0118909852\H,0.7060789188,-4.0881698499,2.332392977\C,-0.30 17832575,-4.2241287908,-0.9873925062\H,-1.2343459073,-4.4379226095,-1. 5192478912\H,0.0779579409,-3.2523371238,-1.2959659145\H,0.4299652853,- 4.9811122077,-1.2845107825\C,-0.9362662735,-5.7174646325,0.8805915088\ H,-1.0419663909,-5.8681302849,1.9585255458\H,-1.8763537103,-5.9959524, 0.3950477544\H,-0.1650424399,-6.4067413286,0.527072346\H,-1.0300670243 ,-0.3183354162,-3.7279422643\H,-0.1043969419,-1.7302024191,-3.02742621 59\\Version=ES64L-G09RevD.01\State=1-A\HF=-3344.6276499\RMSD=8.689e-09 \RMSF=1.587e-06\Dipole=-6.5273039,-3.3453309,-6.0550685\Quadrupole=27. 8966391,-2.9222462,-24.974393,-22.6733126,-27.5470399,-37.3553546\PG=C 01 [X(C36H44Cl1Mn1N2O3)]\\@ Writing a WFN file to "a.wfn" DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 5 days 17 hours 20 minutes 47.2 seconds. File lengths (MBytes): RWF= 8794 Int= 0 D2E= 0 Chk= 98 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 21 23:46:19 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. Mn 0.252728283389 0.352002782382 -0.351171493565 Cl 1.921079609923 3.481302180058 3.011460664037 O -0.343272772029 -1.411161477422 0.092697956916 O 1.929533549060 -0.213426103670 0.020965529934 N -1.126274484768 1.132874721964 0.728119441933 N 0.862033266046 2.203315507144 -0.462993225434 C -1.324804136435 -1.838366759749 0.832517046345 C -1.534895628250 -3.245704280342 1.022307224742 C -2.655458701445 -3.629229357803 1.735575387831 H -2.850108064654 -4.683976928312 1.877758315655 C -3.563004472574 -2.726472685610 2.317669077436 C -3.333448659845 -1.386452116561 2.193454613558 H -4.001427813686 -0.660878306973 2.644697662092 C -2.224879458519 -0.926929672255 1.448765399374 C -2.060324013650 0.480834109262 1.348188118123 H -2.811147982808 1.068088124297 1.871616429817 C -1.067957756433 2.613679462494 0.838177514066 H -0.444099192738 2.835169762061 1.713392546492 C -2.406075545022 3.335202090679 0.959139491112 H -2.925760299541 3.052067374199 1.876798084857 H -3.046682649117 3.053844798812 0.115443109653 C -2.177297169025 4.850653130723 0.977096946535 H -1.643079205296 5.118398655374 1.896160376660 H -3.143653483030 5.359077345352 1.011922089288 C -1.369892401395 5.327543854079 -0.229415776911 H -1.192242649702 6.403292798201 -0.161855089612 H -1.946107991532 5.155966417623 -1.146351580778 C -0.031531382457 4.590995477664 -0.327670339949 H 0.512746202600 4.916243451216 -1.218418639434 H 0.584219073448 4.817087386282 0.550265711752 C -0.294675396373 3.095133371218 -0.388706626103 H -0.897942398678 2.877028191429 -1.279984862567 C 2.069407156796 2.620856374383 -0.493190919543 H 2.269480790806 3.689996061308 -0.506654386157 C 3.210864724760 1.744395113732 -0.536435253732 C 4.460711787034 2.319696353796 -0.812073315275 H 4.525706713448 3.391933454584 -0.962152696379 C 5.576655535114 1.525444081577 -0.904337475795 C 5.448757812892 0.147554649746 -0.708156863612 H 6.342785791183 -0.455965934429 -0.790918840704 C 4.241961133539 -0.470890771700 -0.410539688805 C 3.088075848301 0.354749632702 -0.314098457413 O -0.140826175309 0.296297489072 -1.886418988156 H 6.545839697601 1.953509760166 -1.127989493692 H -4.416690292314 -3.099069733880 2.869181920848 C -0.902467304011 -1.008473879833 -2.903986453610 C -2.005072839461 -1.383689539406 -2.142302855009 H -1.987591204180 -2.348226403002 -1.653039676950 C -3.138183385434 -0.552680715539 -1.873795095990 C -3.220597604802 0.782980768670 -2.320201751976 C -4.165316517248 -1.059286431631 -1.056573235926 C -4.290080054316 1.574803296027 -1.951732432261 H -2.434647639065 1.200198319851 -2.937376995255 C -5.239422282405 -0.263015018743 -0.697738692635 H -4.098932532030 -2.079858073123 -0.694492428833 C -5.299129876096 1.054996836291 -1.138514895914 H -4.342575606858 2.602924211840 -2.289162760957 H -6.020766059592 -0.661891256739 -0.062726312814 H -6.132634987513 1.684013728864 -0.848529025128 C 4.160580900513 -1.982218627208 -0.162606406470 C -0.511141390617 -4.283409222589 0.535668613294 C 3.122136320724 -2.624527595306 -1.102902528815 H 2.126973834388 -2.213516914374 -0.949430642169 H 3.412000455459 -2.466374492031 -2.146610724609 H 3.078074989471 -3.702923689947 -0.923956333080 C 3.800686813057 -2.217044911130 1.316486855231 H 4.588690940278 -1.815845488488 1.961158037818 H 2.859647936425 -1.735627596873 1.579296552313 H 3.708572135919 -3.288502063252 1.516941690814 C 5.501370052993 -2.683185114576 -0.426064316923 H 6.291207977720 -2.333586130012 0.244626415022 H 5.376697723759 -3.755432463625 -0.253174587266 H 5.836495705555 -2.550224439490 -1.458963895573 C 0.821863155623 -4.000217229217 1.247803110921 H 1.581807705429 -4.718723350386 0.925459584953 H 1.179077637537 -3.000678286810 1.011890985178 H 0.706078918766 -4.088169849924 2.332392976969 C -0.301783257452 -4.224128790825 -0.987392506182 H -1.234345907293 -4.437922609499 -1.519247891173 H 0.077957940913 -3.252337123778 -1.295965914525 H 0.429965285349 -4.981112207742 -1.284510782546 C -0.936266273531 -5.717464632549 0.880591508837 H -1.041966390871 -5.868130284904 1.958525545783 H -1.876353710287 -5.995952400015 0.395047754400 H -0.165042439944 -6.406741328564 0.527072345978 H -1.030067024282 -0.318335416199 -3.727942264347 H -0.104396941878 -1.730202419107 -3.027426215938 Recover connectivity data from disk. 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.244100 -0.364567 -0.353753 2 17 0 -1.831814 -3.523867 3.019849 3 8 0 0.305012 1.415343 0.083721 4 8 0 -1.935450 0.157961 0.015261 5 7 0 1.154241 -1.104778 0.729303 6 7 0 -0.804416 -2.231681 -0.458852 7 6 0 1.274467 1.871034 0.822466 8 6 0 1.447335 3.284123 1.007000 9 6 0 2.556940 3.699706 1.719441 10 1 0 2.723679 4.759743 1.857706 11 6 0 3.487528 2.823359 2.305498 12 6 0 3.293388 1.477301 2.186270 13 1 0 3.979920 0.771273 2.640664 14 6 0 2.197793 0.985943 1.442706 15 6 0 2.070396 -0.426035 1.347412 16 1 0 2.836057 -0.991338 1.873509 17 6 0 1.134826 -2.586175 0.844982 18 1 0 0.516421 -2.820672 1.720679 19 6 0 2.491380 -3.271778 0.969465 20 1 0 3.002819 -2.971581 1.886333 21 1 0 3.124932 -2.976874 0.125067 22 6 0 2.302536 -4.792644 0.993079 23 1 0 1.774928 -5.070855 1.912852 24 1 0 3.281910 -5.275332 1.030399 25 6 0 1.508769 -5.295196 -0.212066 26 1 0 1.359435 -6.374982 -0.140500 27 1 0 2.080889 -5.112006 -1.129320 28 6 0 0.151561 -4.594494 -0.313900 29 1 0 -0.383372 -4.937334 -1.203711 30 1 0 -0.458619 -4.833367 0.564540 31 6 0 0.375303 -3.092469 -0.380498 32 1 0 0.973224 -2.861958 -1.272257 33 6 0 -2.000367 -2.680955 -0.488147 34 1 0 -2.172236 -3.755032 -0.497642 35 6 0 -3.164457 -1.834999 -0.535392 36 6 0 -4.398551 -2.444028 -0.809548 37 1 0 -4.435215 -3.518167 -0.955568 38 6 0 -5.534941 -1.679767 -0.905484 39 6 0 -5.443468 -0.298254 -0.714494 40 1 0 -6.353008 0.281217 -0.800072 41 6 0 -4.253559 0.352855 -0.418549 42 6 0 -3.078418 -0.441769 -0.318294 43 8 0 0.148886 -0.304365 -1.888976 44 1 0 -6.492378 -2.134031 -1.128055 45 1 0 4.330745 3.220382 2.856072 46 6 0 0.876624 1.016114 -2.911082 47 6 0 1.968464 1.423103 -2.150206 48 1 0 1.925285 2.388699 -1.664640 49 6 0 3.122863 0.623220 -1.877877 50 6 0 3.240687 -0.711499 -2.319132 51 6 0 4.135763 1.159778 -1.062007 52 6 0 4.330381 -1.473503 -1.947029 53 1 0 2.466400 -1.151594 -2.935160 54 6 0 5.230203 0.393412 -0.699519 55 1 0 4.042310 2.179619 -0.703865 56 6 0 5.324859 -0.924240 -1.135224 57 1 0 4.410133 -2.501162 -2.280500 58 1 0 6.000355 0.815118 -0.065587 59 1 0 6.174428 -1.530003 -0.842361 60 6 0 -4.212133 1.866733 -0.176343 61 6 0 0.396964 4.292676 0.515816 62 6 0 -3.190312 2.532560 -1.118490 63 1 0 -2.184785 2.148461 -0.962879 64 1 0 -3.475213 2.362868 -2.161752 65 1 0 -3.174756 3.612415 -0.943638 66 6 0 -3.859537 2.116569 1.302049 67 1 0 -4.637148 1.697231 1.947796 68 1 0 -2.906336 1.661080 1.567234 69 1 0 -3.795776 3.190833 1.498463 70 6 0 -5.570721 2.531174 -0.443244 71 1 0 -6.351540 2.163469 0.228324 72 1 0 -5.474416 3.606980 -0.274379 73 1 0 -5.901537 2.385516 -1.475820 74 6 0 -0.928609 3.977222 1.228263 75 1 0 -1.706975 4.674254 0.902742 76 1 0 -1.259246 2.967741 0.995965 77 1 0 -0.815909 4.072314 2.312575 78 6 0 0.190263 4.222117 -1.007128 79 1 0 1.117236 4.458348 -1.539261 80 1 0 -0.163574 3.239505 -1.312205 81 1 0 -0.560946 4.958451 -1.307554 82 6 0 0.783983 5.738721 0.855503 83 1 0 0.884957 5.896214 1.932914 84 1 0 1.716746 6.039998 0.369438 85 1 0 -0.004869 6.406120 0.498912 86 1 0 1.022890 0.326443 -3.732323 87 1 0 0.059927 1.716121 -3.037735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0899953 0.0788356 0.0527975 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6716.0078427701 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 6715.8987861217 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.43D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 73121907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 4908. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 4937 4884. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 4908. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3326 1773. Error on total polarization charges = 0.02325 SCF Done: E(RwB97XD) = -3344.62764989 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1074 NBasis= 1074 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1074 NOA= 170 NOB= 170 NVA= 904 NVB= 904 **** Warning!!: The largest alpha MO coefficient is 0.10960105D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 263 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 4.02D+02 8.90D+00. AX will form 72 AO Fock derivatives at one time. 261 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 1.16D+02 2.10D+00. 261 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 7.35D+00 3.05D-01. 261 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 1.18D-01 3.51D-02. 261 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 1.19D-03 2.62D-03. 261 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 1.03D-05 2.32D-04. 246 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 8.12D-08 2.10D-05. 108 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 5.28D-10 1.43D-06. 21 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 3.26D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 2.17D-14 1.12D-08. 1 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 4.61D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1947 with 264 vectors. Isotropic polarizability for W= 0.000000 765.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75634-101.60872 -27.53440 -23.61967 -23.60298 Alpha occ. eigenvalues -- -23.58481 -19.31870 -19.26301 -19.25282 -14.49070 Alpha occ. eigenvalues -- -14.48069 -10.37456 -10.37012 -10.36500 -10.36432 Alpha occ. eigenvalues -- -10.34134 -10.33925 -10.33714 -10.33683 -10.32202 Alpha occ. eigenvalues -- -10.31483 -10.31420 -10.31359 -10.30797 -10.30750 Alpha occ. eigenvalues -- -10.30598 -10.30503 -10.30488 -10.30471 -10.30314 Alpha occ. eigenvalues -- -10.30194 -10.30179 -10.30100 -10.30087 -10.29694 Alpha occ. eigenvalues -- -10.29236 -10.28931 -10.28914 -10.28860 -10.28484 Alpha occ. eigenvalues -- -10.28428 -10.26877 -10.26768 -10.26622 -10.26260 Alpha occ. eigenvalues -- -10.26094 -10.25961 -9.47708 -7.21999 -7.21997 Alpha occ. eigenvalues -- -7.21980 -3.34516 -2.22927 -2.19553 -2.16626 Alpha occ. eigenvalues -- -1.14428 -1.13806 -1.08750 -1.07940 -1.06191 Alpha occ. eigenvalues -- -0.99154 -0.97492 -0.97070 -0.95060 -0.92761 Alpha occ. eigenvalues -- -0.92483 -0.92351 -0.88871 -0.87853 -0.87240 Alpha occ. eigenvalues -- -0.85303 -0.85136 -0.84805 -0.83809 -0.83703 Alpha occ. eigenvalues -- -0.79448 -0.78780 -0.78537 -0.78148 -0.77842 Alpha occ. eigenvalues -- -0.76809 -0.76715 -0.75395 -0.72776 -0.72411 Alpha occ. eigenvalues -- -0.72316 -0.72186 -0.71232 -0.68333 -0.68036 Alpha occ. eigenvalues -- -0.67304 -0.66132 -0.65488 -0.64549 -0.63305 Alpha occ. eigenvalues -- -0.62984 -0.61163 -0.61153 -0.60232 -0.59679 Alpha occ. eigenvalues -- -0.59245 -0.57878 -0.57251 -0.57106 -0.56809 Alpha occ. eigenvalues -- -0.56339 -0.55860 -0.55619 -0.55370 -0.54941 Alpha occ. eigenvalues -- -0.54668 -0.54276 -0.53910 -0.53403 -0.53180 Alpha occ. eigenvalues -- -0.53028 -0.52573 -0.52258 -0.52164 -0.51986 Alpha occ. eigenvalues -- -0.51551 -0.51177 -0.50513 -0.50285 -0.49550 Alpha occ. eigenvalues -- -0.49272 -0.48507 -0.48120 -0.48039 -0.47909 Alpha occ. eigenvalues -- -0.47494 -0.46950 -0.46353 -0.46165 -0.45998 Alpha occ. eigenvalues -- -0.45727 -0.45452 -0.45372 -0.45272 -0.45077 Alpha occ. eigenvalues -- -0.44874 -0.44527 -0.44394 -0.44027 -0.43552 Alpha occ. eigenvalues -- -0.43232 -0.42979 -0.42883 -0.42490 -0.42041 Alpha occ. eigenvalues -- -0.41557 -0.41235 -0.41157 -0.40903 -0.40506 Alpha occ. eigenvalues -- -0.39886 -0.39353 -0.38893 -0.38601 -0.37508 Alpha occ. eigenvalues -- -0.35826 -0.33954 -0.33776 -0.33338 -0.32717 Alpha occ. eigenvalues -- -0.32631 -0.32223 -0.31010 -0.30454 -0.28875 Alpha virt. eigenvalues -- -0.08901 -0.04016 -0.02366 -0.00107 0.00281 Alpha virt. eigenvalues -- 0.03449 0.04175 0.05587 0.06345 0.06529 Alpha virt. eigenvalues -- 0.09943 0.10171 0.10602 0.10999 0.11854 Alpha virt. eigenvalues -- 0.12073 0.12732 0.12918 0.13160 0.13478 Alpha virt. eigenvalues -- 0.14079 0.14565 0.14908 0.15084 0.15825 Alpha virt. eigenvalues -- 0.16028 0.16399 0.16851 0.17285 0.17705 Alpha virt. eigenvalues -- 0.17816 0.18087 0.18342 0.18813 0.19064 Alpha virt. eigenvalues -- 0.19388 0.19815 0.19930 0.20280 0.20473 Alpha virt. eigenvalues -- 0.20611 0.21031 0.21366 0.21709 0.21889 Alpha virt. eigenvalues -- 0.22181 0.22295 0.22543 0.22782 0.23173 Alpha virt. eigenvalues -- 0.23575 0.23966 0.24050 0.24414 0.24803 Alpha virt. eigenvalues -- 0.24887 0.25421 0.25567 0.25678 0.26113 Alpha virt. eigenvalues -- 0.26365 0.27158 0.27440 0.27668 0.27960 Alpha virt. eigenvalues -- 0.28268 0.28864 0.29350 0.29461 0.29874 Alpha virt. eigenvalues -- 0.30282 0.30673 0.30897 0.31637 0.31744 Alpha virt. eigenvalues -- 0.31980 0.32284 0.32948 0.33371 0.33570 Alpha virt. eigenvalues -- 0.33859 0.34159 0.34726 0.35069 0.35178 Alpha virt. eigenvalues -- 0.35863 0.36081 0.36180 0.36799 0.36862 Alpha virt. eigenvalues -- 0.37276 0.37449 0.38230 0.38732 0.38768 Alpha virt. eigenvalues -- 0.39069 0.39380 0.40113 0.40544 0.40680 Alpha virt. eigenvalues -- 0.41466 0.41545 0.41804 0.42193 0.42375 Alpha virt. eigenvalues -- 0.42628 0.43003 0.43204 0.43833 0.43930 Alpha virt. eigenvalues -- 0.44135 0.44400 0.44895 0.45237 0.45641 Alpha virt. eigenvalues -- 0.45836 0.46223 0.46403 0.46634 0.47016 Alpha virt. eigenvalues -- 0.47167 0.47268 0.47746 0.47890 0.48497 Alpha virt. eigenvalues -- 0.48846 0.49207 0.49421 0.49483 0.49886 Alpha virt. eigenvalues -- 0.50074 0.50597 0.51120 0.51463 0.51735 Alpha virt. eigenvalues -- 0.51891 0.52055 0.52438 0.52707 0.53029 Alpha virt. eigenvalues -- 0.53287 0.54317 0.54763 0.55030 0.55619 Alpha virt. eigenvalues -- 0.56006 0.56215 0.56769 0.57023 0.57345 Alpha virt. eigenvalues -- 0.57737 0.58208 0.58422 0.58893 0.59375 Alpha virt. eigenvalues -- 0.59713 0.59927 0.60101 0.60405 0.60781 Alpha virt. eigenvalues -- 0.60901 0.61412 0.61561 0.61968 0.62445 Alpha virt. eigenvalues -- 0.63051 0.63414 0.63556 0.63605 0.64069 Alpha virt. eigenvalues -- 0.64472 0.64827 0.64932 0.65383 0.65718 Alpha virt. eigenvalues -- 0.65906 0.65988 0.66437 0.66676 0.66815 Alpha virt. eigenvalues -- 0.67115 0.67310 0.67603 0.67724 0.67902 Alpha virt. eigenvalues -- 0.68183 0.68518 0.68678 0.68867 0.68926 Alpha virt. eigenvalues -- 0.69131 0.69475 0.69669 0.69794 0.70094 Alpha virt. eigenvalues -- 0.70200 0.70496 0.70700 0.71123 0.71196 Alpha virt. eigenvalues -- 0.71364 0.71619 0.71730 0.72100 0.72214 Alpha virt. eigenvalues -- 0.72343 0.72529 0.72952 0.73106 0.73329 Alpha virt. eigenvalues -- 0.73908 0.74248 0.74348 0.74470 0.74708 Alpha virt. eigenvalues -- 0.74779 0.75267 0.75408 0.75809 0.76259 Alpha virt. eigenvalues -- 0.77007 0.77656 0.77705 0.77941 0.78165 Alpha virt. eigenvalues -- 0.78635 0.78940 0.79089 0.79614 0.79914 Alpha virt. eigenvalues -- 0.79940 0.80606 0.80967 0.81275 0.81574 Alpha virt. eigenvalues -- 0.82383 0.82861 0.83061 0.83491 0.84344 Alpha virt. eigenvalues -- 0.84448 0.85001 0.85634 0.86077 0.86951 Alpha virt. eigenvalues -- 0.86999 0.87259 0.88016 0.88725 0.88874 Alpha virt. eigenvalues -- 0.89332 0.89849 0.90258 0.90693 0.91318 Alpha virt. eigenvalues -- 0.91850 0.92150 0.92708 0.93763 0.94437 Alpha virt. eigenvalues -- 0.94582 0.95373 0.95931 0.96078 0.96448 Alpha virt. eigenvalues -- 0.97337 0.97973 0.98795 0.99500 0.99649 Alpha virt. eigenvalues -- 0.99911 1.00083 1.01004 1.01498 1.02238 Alpha virt. eigenvalues -- 1.02531 1.02979 1.03352 1.03879 1.04163 Alpha virt. eigenvalues -- 1.04947 1.05018 1.05119 1.05233 1.05380 Alpha virt. eigenvalues -- 1.05755 1.06379 1.06723 1.07325 1.07532 Alpha virt. eigenvalues -- 1.07801 1.08526 1.09117 1.09261 1.09696 Alpha virt. eigenvalues -- 1.10266 1.10557 1.11054 1.11264 1.12233 Alpha virt. eigenvalues -- 1.12425 1.13159 1.13801 1.14470 1.14792 Alpha virt. eigenvalues -- 1.15018 1.15532 1.16037 1.16557 1.17209 Alpha virt. eigenvalues -- 1.17523 1.17703 1.18148 1.18854 1.19915 Alpha virt. eigenvalues -- 1.20091 1.20330 1.20740 1.21018 1.21413 Alpha virt. eigenvalues -- 1.21582 1.22746 1.22971 1.23511 1.24324 Alpha virt. eigenvalues -- 1.24710 1.25212 1.25774 1.26797 1.27273 Alpha virt. eigenvalues -- 1.27687 1.28628 1.29137 1.30334 1.30992 Alpha virt. eigenvalues -- 1.31445 1.31916 1.32900 1.33467 1.33809 Alpha virt. eigenvalues -- 1.34353 1.34432 1.35271 1.35913 1.36530 Alpha virt. eigenvalues -- 1.37427 1.37841 1.39161 1.41124 1.42414 Alpha virt. eigenvalues -- 1.43306 1.43892 1.44957 1.45708 1.46157 Alpha virt. eigenvalues -- 1.46546 1.47141 1.47626 1.48325 1.48555 Alpha virt. eigenvalues -- 1.49205 1.49503 1.49914 1.50402 1.50639 Alpha virt. eigenvalues -- 1.51165 1.52368 1.52969 1.53265 1.53557 Alpha virt. eigenvalues -- 1.53697 1.53905 1.54667 1.54963 1.55110 Alpha virt. eigenvalues -- 1.55323 1.55464 1.55905 1.56310 1.56609 Alpha virt. eigenvalues -- 1.56752 1.57128 1.57244 1.57780 1.58022 Alpha virt. eigenvalues -- 1.58393 1.58685 1.58977 1.59255 1.59556 Alpha virt. eigenvalues -- 1.59932 1.60085 1.60345 1.60951 1.61016 Alpha virt. eigenvalues -- 1.61376 1.61494 1.61865 1.61956 1.62444 Alpha virt. eigenvalues -- 1.62834 1.62976 1.63325 1.63623 1.63846 Alpha virt. eigenvalues -- 1.64268 1.64963 1.65292 1.65607 1.65887 Alpha virt. eigenvalues -- 1.66106 1.66572 1.66959 1.67421 1.67702 Alpha virt. eigenvalues -- 1.68110 1.68641 1.69520 1.69743 1.70382 Alpha virt. eigenvalues -- 1.70517 1.70616 1.71279 1.71680 1.71845 Alpha virt. eigenvalues -- 1.72130 1.73093 1.73105 1.73702 1.73818 Alpha virt. eigenvalues -- 1.74149 1.74594 1.74823 1.75130 1.75690 Alpha virt. eigenvalues -- 1.75862 1.75973 1.76156 1.76706 1.77186 Alpha virt. eigenvalues -- 1.77843 1.78558 1.78854 1.79157 1.79362 Alpha virt. eigenvalues -- 1.79895 1.80245 1.80657 1.80929 1.81243 Alpha virt. eigenvalues -- 1.81550 1.81842 1.82441 1.82804 1.83179 Alpha virt. eigenvalues -- 1.83336 1.83651 1.83747 1.84503 1.84738 Alpha virt. eigenvalues -- 1.84928 1.85513 1.85654 1.86064 1.86557 Alpha virt. eigenvalues -- 1.86792 1.87106 1.87723 1.88514 1.88987 Alpha virt. eigenvalues -- 1.89137 1.90067 1.90446 1.90716 1.91550 Alpha virt. eigenvalues -- 1.91602 1.91808 1.92277 1.92625 1.93449 Alpha virt. eigenvalues -- 1.93956 1.94273 1.94519 1.95084 1.95539 Alpha virt. eigenvalues -- 1.95885 1.95988 1.96564 1.96972 1.97541 Alpha virt. eigenvalues -- 1.98045 1.98289 1.98481 1.99124 1.99436 Alpha virt. eigenvalues -- 1.99695 2.00088 2.00270 2.00939 2.01308 Alpha virt. eigenvalues -- 2.01518 2.02231 2.02898 2.03104 2.03513 Alpha virt. eigenvalues -- 2.03721 2.04193 2.04639 2.04917 2.05274 Alpha virt. eigenvalues -- 2.05471 2.05704 2.06231 2.06723 2.07128 Alpha virt. eigenvalues -- 2.07603 2.08178 2.08675 2.09311 2.09519 Alpha virt. eigenvalues -- 2.10740 2.11855 2.12235 2.12252 2.13503 Alpha virt. eigenvalues -- 2.14211 2.15062 2.15381 2.15878 2.16815 Alpha virt. eigenvalues -- 2.17137 2.17561 2.18449 2.18813 2.19213 Alpha virt. eigenvalues -- 2.19818 2.20395 2.20542 2.21806 2.21959 Alpha virt. eigenvalues -- 2.22450 2.23101 2.23847 2.24795 2.25184 Alpha virt. eigenvalues -- 2.26550 2.26821 2.27272 2.27704 2.28200 Alpha virt. eigenvalues -- 2.29638 2.30330 2.30736 2.30939 2.31162 Alpha virt. eigenvalues -- 2.31444 2.31768 2.31892 2.32135 2.32612 Alpha virt. eigenvalues -- 2.32930 2.34214 2.34778 2.35016 2.36447 Alpha virt. eigenvalues -- 2.36841 2.37045 2.37215 2.38616 2.39174 Alpha virt. eigenvalues -- 2.39949 2.40171 2.40475 2.41020 2.41221 Alpha virt. eigenvalues -- 2.41895 2.42340 2.42913 2.43454 2.43830 Alpha virt. eigenvalues -- 2.44640 2.45592 2.45747 2.46849 2.47067 Alpha virt. eigenvalues -- 2.47412 2.47790 2.48115 2.48787 2.49246 Alpha virt. eigenvalues -- 2.49565 2.50647 2.50955 2.51427 2.52441 Alpha virt. eigenvalues -- 2.52796 2.53308 2.54187 2.54854 2.55763 Alpha virt. eigenvalues -- 2.56192 2.56380 2.57122 2.57417 2.58222 Alpha virt. eigenvalues -- 2.58327 2.58500 2.59968 2.60154 2.60249 Alpha virt. eigenvalues -- 2.60814 2.61259 2.61435 2.62108 2.62510 Alpha virt. eigenvalues -- 2.62605 2.63480 2.63829 2.64187 2.64762 Alpha virt. eigenvalues -- 2.65062 2.65305 2.65890 2.66181 2.67046 Alpha virt. eigenvalues -- 2.67309 2.68142 2.68337 2.69072 2.69334 Alpha virt. eigenvalues -- 2.69676 2.70185 2.70621 2.70697 2.71070 Alpha virt. eigenvalues -- 2.71332 2.71748 2.71981 2.72221 2.72743 Alpha virt. eigenvalues -- 2.73177 2.73542 2.74424 2.74722 2.75205 Alpha virt. eigenvalues -- 2.75369 2.75623 2.76047 2.76625 2.77096 Alpha virt. eigenvalues -- 2.77436 2.77978 2.78070 2.78919 2.79351 Alpha virt. eigenvalues -- 2.79497 2.80194 2.80685 2.80851 2.81410 Alpha virt. eigenvalues -- 2.81964 2.82437 2.82617 2.82823 2.83197 Alpha virt. eigenvalues -- 2.83638 2.84017 2.84092 2.84540 2.84947 Alpha virt. eigenvalues -- 2.85043 2.86108 2.86215 2.86280 2.87308 Alpha virt. eigenvalues -- 2.87630 2.87813 2.88019 2.88721 2.89323 Alpha virt. eigenvalues -- 2.90380 2.90403 2.91485 2.91598 2.91939 Alpha virt. eigenvalues -- 2.92662 2.92925 2.93540 2.94145 2.94747 Alpha virt. eigenvalues -- 2.95308 2.95579 2.95990 2.97012 2.97347 Alpha virt. eigenvalues -- 2.97920 2.98580 2.99133 2.99589 2.99872 Alpha virt. eigenvalues -- 3.00203 3.00371 3.00873 3.02519 3.02887 Alpha virt. eigenvalues -- 3.03659 3.04626 3.05096 3.06003 3.07078 Alpha virt. eigenvalues -- 3.07262 3.07394 3.08314 3.08732 3.10857 Alpha virt. eigenvalues -- 3.11628 3.12208 3.12863 3.14398 3.14473 Alpha virt. eigenvalues -- 3.15891 3.16466 3.17597 3.18503 3.18958 Alpha virt. eigenvalues -- 3.20000 3.20341 3.20531 3.21707 3.22331 Alpha virt. eigenvalues -- 3.23238 3.24888 3.25773 3.26354 3.27097 Alpha virt. eigenvalues -- 3.28123 3.29436 3.29927 3.30534 3.31442 Alpha virt. eigenvalues -- 3.32624 3.33564 3.34081 3.34728 3.35369 Alpha virt. eigenvalues -- 3.36359 3.37141 3.37588 3.38089 3.39194 Alpha virt. eigenvalues -- 3.41793 3.43228 3.44490 3.46034 3.46389 Alpha virt. eigenvalues -- 3.46917 3.49721 3.51169 3.52638 3.54560 Alpha virt. eigenvalues -- 3.55341 3.57305 3.58333 3.60055 3.60180 Alpha virt. eigenvalues -- 3.61684 3.63496 3.64489 3.66065 3.66702 Alpha virt. eigenvalues -- 3.70412 3.71582 3.73381 3.74210 3.76307 Alpha virt. eigenvalues -- 3.77480 3.79810 3.80383 3.82051 3.85264 Alpha virt. eigenvalues -- 3.85874 3.87843 3.87982 3.88206 3.89093 Alpha virt. eigenvalues -- 3.89155 3.89468 3.89913 3.90441 3.90676 Alpha virt. eigenvalues -- 3.91187 3.91892 3.92123 3.92462 3.94409 Alpha virt. eigenvalues -- 3.95684 3.95982 3.96392 3.97830 3.99570 Alpha virt. eigenvalues -- 4.00096 4.01845 4.06448 4.10232 4.13257 Alpha virt. eigenvalues -- 4.13710 4.14567 4.17154 4.19483 4.19979 Alpha virt. eigenvalues -- 4.22621 4.22832 4.23420 4.24634 4.28116 Alpha virt. eigenvalues -- 4.34456 4.35044 4.36075 4.37767 4.38645 Alpha virt. eigenvalues -- 4.39213 4.39958 4.44021 4.46070 4.48600 Alpha virt. eigenvalues -- 4.53061 4.53867 4.55735 4.57106 4.59117 Alpha virt. eigenvalues -- 4.91754 4.92252 4.93324 4.99605 5.10480 Alpha virt. eigenvalues -- 5.10788 5.12923 5.17644 5.21138 5.35323 Alpha virt. eigenvalues -- 5.40841 5.47013 5.52300 5.53350 5.59550 Alpha virt. eigenvalues -- 5.66843 5.78030 5.78670 6.13723 7.65540 Alpha virt. eigenvalues -- 7.72205 7.83735 9.63422 23.64696 23.65673 Alpha virt. eigenvalues -- 23.68275 23.70293 23.91370 23.92857 23.93807 Alpha virt. eigenvalues -- 23.94057 23.95414 24.01058 24.01613 24.02720 Alpha virt. eigenvalues -- 24.03108 24.03569 24.04309 24.04635 24.05803 Alpha virt. eigenvalues -- 24.06405 24.07537 24.07776 24.07835 24.08725 Alpha virt. eigenvalues -- 24.09034 24.09359 24.10747 24.11803 24.12544 Alpha virt. eigenvalues -- 24.15460 24.15610 24.16539 24.18897 24.22663 Alpha virt. eigenvalues -- 24.23288 24.23931 24.31419 24.32487 24.32960 Alpha virt. eigenvalues -- 25.65555 25.67045 25.75806 31.05430 31.09131 Alpha virt. eigenvalues -- 31.14404 35.73094 35.75962 49.93243 50.11130 Alpha virt. eigenvalues -- 50.15941 134.39952 215.65323 713.78213 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.513582 2 Cl -0.972654 3 O -0.583991 4 O -0.597442 5 N -0.657838 6 N -0.583020 7 C 0.315686 8 C -0.062079 9 C -0.080881 10 H 0.139380 11 C -0.134689 12 C -0.065031 13 H 0.130266 14 C -0.250735 15 C 0.347100 16 H 0.166718 17 C 0.025087 18 H 0.206310 19 C -0.252171 20 H 0.149504 21 H 0.151366 22 C -0.240071 23 H 0.132015 24 H 0.140142 25 C -0.235695 26 H 0.140205 27 H 0.130885 28 C -0.276082 29 H 0.152889 30 H 0.155704 31 C -0.026305 32 H 0.181397 33 C 0.308856 34 H 0.162468 35 C -0.199937 36 C -0.068968 37 H 0.130008 38 C -0.128721 39 C -0.090029 40 H 0.136231 41 C -0.050667 42 C 0.299435 43 O -0.455995 44 H 0.126739 45 H 0.126581 46 C -0.139717 47 C -0.059575 48 H 0.179378 49 C -0.079539 50 C -0.070380 51 C -0.090751 52 C -0.136565 53 H 0.147786 54 C -0.109620 55 H 0.154058 56 C -0.083189 57 H 0.148675 58 H 0.140847 59 H 0.145916 60 C -0.239151 61 C -0.234190 62 C -0.294373 63 H 0.142202 64 H 0.114274 65 H 0.117176 66 C -0.287016 67 H 0.116578 68 H 0.141199 69 H 0.122695 70 C -0.314789 71 H 0.126328 72 H 0.129186 73 H 0.128351 74 C -0.287878 75 H 0.117747 76 H 0.150535 77 H 0.115109 78 C -0.308620 79 H 0.123533 80 H 0.138600 81 H 0.126053 82 C -0.315009 83 H 0.128194 84 H 0.128255 85 H 0.130021 86 H 0.193911 87 H 0.188200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.513582 2 Cl -0.972654 3 O -0.583991 4 O -0.597442 5 N -0.657838 6 N -0.583020 7 C 0.315686 8 C -0.062079 9 C 0.058499 11 C -0.008108 12 C 0.065235 14 C -0.250735 15 C 0.513818 17 C 0.231398 19 C 0.048699 22 C 0.032086 25 C 0.035395 28 C 0.032511 31 C 0.155093 33 C 0.471324 35 C -0.199937 36 C 0.061040 38 C -0.001982 39 C 0.046202 41 C -0.050667 42 C 0.299435 43 O -0.455995 46 C 0.242393 47 C 0.119803 49 C -0.079539 50 C 0.077406 51 C 0.063307 52 C 0.012110 54 C 0.031227 56 C 0.062727 60 C -0.239151 61 C -0.234190 62 C 0.079278 66 C 0.093456 70 C 0.069077 74 C 0.095513 78 C 0.079567 82 C 0.071461 APT charges: 1 1 Mn 1.363321 2 Cl -1.052300 3 O -0.864742 4 O -1.641803 5 N -0.965409 6 N -0.864983 7 C 0.739207 8 C -0.189146 9 C 0.157115 10 H 0.075778 11 C -0.400467 12 C 0.304579 13 H 0.062860 14 C -0.791185 15 C 1.087145 16 H 0.076647 17 C 0.370040 18 H 0.011325 19 C -0.007335 20 H -0.026169 21 H -0.020778 22 C 0.168736 23 H -0.046036 24 H -0.056082 25 C 0.121090 26 H -0.049763 27 H -0.043342 28 C 0.071671 29 H -0.042293 30 H 0.001961 31 C 0.224948 32 H -0.036928 33 C 1.098884 34 H 0.010859 35 C -0.598625 36 C 0.166635 37 H 0.050686 38 C -0.311180 39 C 0.068924 40 H 0.057143 41 C -0.232593 42 C 0.970893 43 O 0.937519 44 H 0.027622 45 H 0.038671 46 C -1.363278 47 C 0.960159 48 H 0.179938 49 C -0.641849 50 C 0.077010 51 C 0.193878 52 C -0.290196 53 H 0.102011 54 C -0.157729 55 H 0.081222 56 C 0.099168 57 H 0.058938 58 H 0.051331 59 H 0.057345 60 C 0.216024 61 C 0.209889 62 C 0.007953 63 H 0.038046 64 H -0.040946 65 H -0.030428 66 C 0.006398 67 H -0.040948 68 H 0.029616 69 H -0.032159 70 C 0.056144 71 H -0.028810 72 H -0.022808 73 H -0.028273 74 C -0.006963 75 H -0.036774 76 H 0.058872 77 H -0.029853 78 C -0.010401 79 H -0.013861 80 H 0.014114 81 H -0.031682 82 C 0.045733 83 H -0.023347 84 H -0.027849 85 H -0.022958 86 H 0.200208 87 H 0.114011 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.363321 2 Cl -1.052300 3 O -0.864742 4 O -1.641803 5 N -0.965409 6 N -0.864983 7 C 0.739207 8 C -0.189146 9 C 0.232893 11 C -0.361797 12 C 0.367439 14 C -0.791185 15 C 1.163792 17 C 0.381365 19 C -0.054281 22 C 0.066618 25 C 0.027984 28 C 0.031340 31 C 0.188020 33 C 1.109743 35 C -0.598625 36 C 0.217321 38 C -0.283557 39 C 0.126067 41 C -0.232593 42 C 0.970893 43 O 0.937519 46 C -1.049058 47 C 1.140098 49 C -0.641849 50 C 0.179021 51 C 0.275100 52 C -0.231258 54 C -0.106397 56 C 0.156513 60 C 0.216024 61 C 0.209889 62 C -0.025375 66 C -0.037093 70 C -0.023747 74 C -0.014718 78 C -0.041830 82 C -0.028420 Electronic spatial extent (au): = 21952.1625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.3717 Y= 8.8780 Z= -15.4133 Tot= 24.1748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.2721 YY= -276.4383 ZZ= -305.2534 XY= -29.2623 XZ= 35.8775 YZ= 51.0737 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 39.0491 YY= -5.1170 ZZ= -33.9321 XY= -29.2623 XZ= 35.8775 YZ= 51.0737 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.7973 YYY= 116.7678 ZZZ= -189.6525 XYY= 139.1164 XXY= 9.5682 XXZ= -46.7785 XZZ= 121.4178 YZZ= 146.9121 YYZ= -191.2156 XYZ= -83.0135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12698.9220 YYYY= -12401.2783 ZZZZ= -4018.4703 XXXY= -158.6612 XXXZ= 480.6496 YYYX= -346.6926 YYYZ= 803.9272 ZZZX= 323.4699 ZZZY= 531.4990 XXYY= -4295.8822 XXZZ= -3155.9178 YYZZ= -3203.7798 XXYZ= 354.7457 YYXZ= 428.9968 ZZXY= -324.1007 N-N= 6.715898786122D+03 E-N=-2.129235134303D+04 KE= 3.335667534677D+03 Exact polarizability:1011.659 58.318 746.142 -8.736 16.554 538.276 Approx polarizability: 670.066 31.376 579.959 21.332 7.516 461.532 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -596.1214 -0.0016 0.0010 0.0033 3.1502 4.7500 Low frequencies --- 8.1234 20.3577 22.3900 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 987.6670047 1496.1335349 574.1689171 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 -- -596.1214 20.3221 22.3678 Red. masses -- 10.4548 6.7359 8.1410 Frc consts -- 2.1889 0.0016 0.0024 IR Inten -- 4141.5572 8.5564 14.3121 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 -0.02 -0.01 -0.04 0.00 0.00 0.01 0.01 2 17 0.00 0.00 0.00 0.06 0.22 0.10 0.09 0.30 0.05 3 8 -0.07 -0.07 0.06 0.01 -0.05 0.00 -0.02 0.01 0.04 4 8 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 -0.02 0.01 -0.05 -0.02 0.01 0.01 0.00 6 7 0.00 0.01 0.08 -0.03 -0.03 0.02 0.03 0.00 -0.02 7 6 0.00 -0.02 0.01 0.01 -0.05 0.00 -0.02 0.01 0.05 8 6 -0.01 -0.02 -0.01 0.01 -0.06 0.03 -0.04 0.01 0.06 9 6 -0.01 -0.01 -0.01 0.02 -0.07 0.02 -0.05 0.01 0.07 10 1 -0.01 -0.01 -0.01 0.01 -0.07 0.04 -0.06 0.01 0.09 11 6 -0.01 0.00 0.00 0.03 -0.07 -0.01 -0.05 0.01 0.07 12 6 0.00 0.00 0.00 0.03 -0.07 -0.03 -0.03 0.01 0.06 13 1 0.00 0.00 0.00 0.04 -0.08 -0.05 -0.03 0.01 0.06 14 6 0.00 0.00 0.00 0.02 -0.06 -0.02 -0.02 0.01 0.04 15 6 -0.01 0.01 -0.01 0.02 -0.06 -0.04 0.00 0.01 0.02 16 1 -0.03 -0.01 -0.01 0.03 -0.07 -0.05 0.00 0.01 0.02 17 6 0.00 0.00 0.00 0.00 -0.05 -0.02 0.03 0.01 -0.03 18 1 0.00 0.01 0.01 0.02 -0.05 0.00 0.03 -0.01 -0.03 19 6 0.00 0.00 0.00 0.00 -0.06 -0.07 0.04 0.02 -0.04 20 1 0.00 0.00 0.00 0.03 -0.06 -0.09 0.04 0.02 -0.04 21 1 0.00 0.01 0.00 -0.03 -0.08 -0.09 0.04 0.04 -0.04 22 6 0.00 0.00 0.00 -0.02 -0.06 -0.05 0.06 0.02 -0.06 23 1 0.00 0.00 0.00 0.01 -0.05 -0.02 0.07 0.00 -0.07 24 1 0.00 0.01 0.00 -0.03 -0.07 -0.08 0.07 0.03 -0.07 25 6 0.00 0.00 0.00 -0.07 -0.07 -0.01 0.06 0.03 -0.07 26 1 -0.01 0.01 0.00 -0.09 -0.06 0.01 0.08 0.03 -0.09 27 1 0.00 0.00 0.00 -0.10 -0.09 -0.03 0.06 0.05 -0.07 28 6 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.05 0.02 -0.06 29 1 0.00 0.01 0.00 -0.10 -0.05 0.04 0.06 0.02 -0.06 30 1 0.00 0.00 0.00 -0.04 -0.03 0.04 0.06 -0.01 -0.06 31 6 0.01 0.00 0.01 -0.04 -0.05 0.00 0.04 0.02 -0.04 32 1 -0.02 0.01 0.00 -0.06 -0.07 -0.02 0.03 0.04 -0.03 33 6 -0.01 0.02 0.00 -0.04 -0.02 0.03 0.03 -0.01 -0.03 34 1 0.02 0.02 -0.07 -0.05 -0.02 0.04 0.04 -0.01 -0.04 35 6 0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 -0.02 -0.02 36 6 0.00 -0.01 0.00 -0.03 0.00 0.01 0.03 -0.03 -0.04 37 1 0.00 0.00 0.00 -0.04 0.00 0.03 0.04 -0.03 -0.05 38 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.04 -0.04 39 6 0.01 0.00 0.00 0.00 0.02 -0.05 0.01 -0.04 -0.04 40 1 0.01 0.00 0.00 0.01 0.03 -0.07 0.00 -0.05 -0.04 41 6 0.01 0.01 0.00 0.00 0.01 -0.04 0.00 -0.03 -0.02 42 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 43 8 -0.21 -0.27 0.36 -0.02 -0.04 0.00 0.00 0.04 0.01 44 1 0.00 0.00 0.00 -0.02 0.02 -0.02 0.03 -0.05 -0.06 45 1 -0.01 0.00 0.00 0.03 -0.08 -0.01 -0.05 0.01 0.09 46 6 0.33 0.47 -0.37 -0.03 -0.04 -0.01 0.00 0.07 0.04 47 6 -0.04 0.08 -0.12 -0.05 0.01 -0.01 0.03 -0.01 0.04 48 1 -0.10 -0.07 0.17 -0.09 0.02 -0.04 0.07 -0.03 0.09 49 6 0.04 -0.01 -0.01 -0.01 0.07 0.00 -0.01 -0.07 0.00 50 6 0.01 0.02 0.01 0.04 0.06 0.04 -0.06 -0.05 -0.09 51 6 -0.01 -0.02 -0.03 -0.02 0.15 -0.04 0.00 -0.17 0.05 52 6 0.02 0.00 0.01 0.08 0.12 0.04 -0.10 -0.12 -0.13 53 1 0.02 0.01 0.01 0.04 0.00 0.08 -0.07 0.03 -0.13 54 6 0.00 -0.02 -0.01 0.02 0.21 -0.05 -0.04 -0.25 0.02 55 1 -0.01 -0.02 -0.02 -0.06 0.15 -0.07 0.05 -0.19 0.11 56 6 0.02 -0.02 0.01 0.08 0.20 0.00 -0.09 -0.22 -0.07 57 1 0.00 0.00 0.01 0.12 0.12 0.08 -0.14 -0.10 -0.20 58 1 0.00 -0.01 0.00 0.02 0.27 -0.08 -0.03 -0.32 0.06 59 1 0.02 -0.02 0.01 0.11 0.25 0.00 -0.12 -0.28 -0.10 60 6 0.00 0.00 0.00 0.01 0.01 -0.07 -0.02 -0.03 -0.02 61 6 0.00 0.00 0.00 0.00 -0.05 0.06 -0.03 0.01 0.05 62 6 0.00 0.00 0.00 0.06 -0.02 -0.04 -0.01 -0.02 0.00 63 1 0.01 0.02 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 64 1 0.00 0.00 0.00 0.09 -0.02 -0.05 0.00 -0.02 -0.01 65 1 0.00 0.00 0.00 0.07 -0.01 -0.05 -0.03 -0.02 0.00 66 6 0.00 0.00 0.00 -0.04 0.03 -0.06 -0.03 -0.03 -0.01 67 1 0.00 0.00 0.00 -0.07 0.05 -0.08 -0.03 -0.04 -0.02 68 1 0.00 0.01 0.01 -0.06 0.01 -0.01 -0.03 -0.02 0.00 69 1 0.00 0.00 0.00 -0.03 0.03 -0.07 -0.05 -0.03 -0.01 70 6 0.00 0.00 0.00 0.03 0.03 -0.13 -0.02 -0.05 -0.03 71 1 0.00 0.00 0.00 0.01 0.06 -0.14 -0.02 -0.06 -0.04 72 1 0.00 0.00 0.00 0.05 0.03 -0.15 -0.03 -0.05 -0.02 73 1 0.00 0.00 0.00 0.07 0.01 -0.13 -0.01 -0.05 -0.03 74 6 0.00 0.00 0.00 0.00 -0.09 0.06 -0.04 0.00 0.02 75 1 0.00 0.00 0.00 0.00 -0.08 0.08 -0.04 0.00 0.01 76 1 -0.01 0.00 0.01 0.01 -0.08 0.03 -0.03 0.00 0.01 77 1 0.00 0.00 0.00 0.01 -0.12 0.06 -0.07 0.00 0.02 78 6 0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 0.01 0.04 79 1 -0.01 0.00 0.00 -0.02 0.02 0.06 0.01 0.00 0.06 80 1 0.01 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 0.04 81 1 -0.01 -0.01 0.01 -0.03 -0.01 0.09 0.01 0.01 0.03 82 6 0.00 0.00 0.00 -0.02 -0.06 0.10 -0.04 0.01 0.06 83 1 0.00 0.00 0.00 -0.01 -0.09 0.10 -0.06 0.00 0.06 84 1 0.00 0.00 0.00 -0.02 -0.04 0.10 -0.04 0.01 0.07 85 1 0.00 0.00 0.00 -0.03 -0.06 0.12 -0.04 0.00 0.05 86 1 -0.07 -0.23 0.16 -0.01 -0.05 0.01 -0.04 0.10 0.01 87 1 0.09 0.20 -0.22 -0.06 -0.07 -0.03 0.02 0.10 0.08 4 5 6 A A A Frequencies -- 23.3441 27.3265 39.4795 Red. masses -- 5.3282 5.4499 8.4714 Frc consts -- 0.0017 0.0024 0.0078 IR Inten -- 7.3234 3.6756 16.4583 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 -0.04 -0.02 0.00 -0.03 -0.01 0.01 -0.02 2 17 -0.09 0.16 -0.06 0.14 -0.04 0.05 0.28 -0.09 0.20 3 8 0.00 -0.01 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.02 4 8 0.01 -0.02 -0.04 -0.01 0.02 -0.02 -0.01 0.01 -0.04 5 7 -0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 6 7 0.01 -0.01 -0.05 -0.03 0.01 -0.02 -0.02 0.01 -0.03 7 6 -0.01 -0.01 -0.03 -0.03 0.00 0.00 -0.01 0.00 -0.02 8 6 0.00 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.00 -0.02 9 6 -0.01 -0.01 -0.03 -0.05 -0.01 0.04 -0.01 0.00 -0.02 10 1 0.00 -0.01 -0.03 -0.04 -0.01 0.04 0.00 0.00 -0.02 11 6 -0.02 -0.01 0.00 -0.09 -0.02 0.10 -0.01 0.00 -0.02 12 6 -0.03 -0.01 0.01 -0.10 -0.02 0.09 -0.01 0.00 -0.01 13 1 -0.04 -0.01 0.02 -0.12 -0.02 0.13 -0.02 0.00 -0.01 14 6 -0.02 -0.01 -0.01 -0.06 -0.01 0.04 -0.01 0.00 -0.01 15 6 -0.02 -0.01 -0.01 -0.06 -0.01 0.02 -0.02 0.00 -0.01 16 1 -0.03 -0.01 0.01 -0.08 -0.01 0.05 -0.03 0.00 0.00 17 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.06 -0.04 0.00 0.01 18 1 -0.04 0.00 -0.03 0.02 -0.04 -0.05 -0.05 0.02 0.00 19 6 -0.03 -0.01 0.02 0.00 0.00 -0.12 -0.05 -0.01 0.04 20 1 -0.05 -0.01 0.03 0.03 -0.02 -0.13 -0.05 0.00 0.04 21 1 0.00 -0.02 0.03 -0.02 0.03 -0.13 -0.03 -0.05 0.04 22 6 -0.03 -0.01 0.02 0.02 0.00 -0.15 -0.08 -0.01 0.08 23 1 -0.06 -0.01 0.01 0.05 -0.03 -0.14 -0.10 0.03 0.07 24 1 -0.04 -0.02 0.05 0.03 0.01 -0.19 -0.09 -0.03 0.11 25 6 -0.01 -0.02 0.01 -0.01 0.02 -0.14 -0.07 -0.03 0.08 26 1 -0.01 -0.02 0.01 0.00 0.01 -0.15 -0.09 -0.02 0.10 27 1 0.02 -0.02 0.02 -0.04 0.04 -0.15 -0.05 -0.06 0.08 28 6 0.00 -0.01 -0.03 -0.02 0.01 -0.08 -0.05 0.00 0.03 29 1 0.02 -0.01 -0.04 -0.04 0.02 -0.07 -0.04 -0.01 0.02 30 1 -0.02 0.00 -0.04 0.01 -0.02 -0.07 -0.08 0.03 0.02 31 6 0.01 -0.01 -0.03 -0.03 0.01 -0.06 -0.03 -0.01 0.01 32 1 0.02 -0.02 -0.02 -0.05 0.03 -0.07 -0.01 -0.03 0.01 33 6 0.01 -0.01 -0.07 -0.03 0.01 0.03 -0.02 0.02 -0.09 34 1 0.01 -0.01 -0.09 -0.03 0.01 0.05 -0.03 0.02 -0.11 35 6 0.01 -0.01 -0.06 -0.04 0.01 0.07 -0.01 0.03 -0.13 36 6 0.00 -0.01 -0.05 -0.05 0.00 0.14 0.00 0.05 -0.22 37 1 0.01 0.00 -0.09 -0.06 0.00 0.17 0.00 0.06 -0.27 38 6 0.00 -0.01 0.01 -0.05 0.00 0.16 0.01 0.07 -0.24 39 6 -0.01 -0.02 0.07 -0.04 0.01 0.11 0.00 0.05 -0.15 40 1 -0.02 -0.03 0.12 -0.04 0.01 0.12 0.01 0.06 -0.14 41 6 -0.01 -0.02 0.06 -0.02 0.01 0.04 -0.01 0.03 -0.05 42 6 0.00 -0.02 -0.01 -0.02 0.01 0.03 -0.01 0.02 -0.08 43 8 0.03 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 44 1 -0.01 -0.01 0.01 -0.06 -0.01 0.22 0.02 0.08 -0.31 45 1 -0.03 -0.01 0.01 -0.11 -0.02 0.14 -0.01 -0.01 -0.02 46 6 0.06 -0.03 -0.03 0.07 -0.03 -0.01 0.01 0.00 -0.02 47 6 0.04 -0.01 -0.01 0.05 -0.03 0.02 0.00 0.00 -0.01 48 1 0.02 0.00 -0.03 0.03 -0.03 0.01 0.00 0.00 -0.01 49 6 0.04 0.01 0.02 0.04 -0.02 0.05 -0.01 0.00 0.00 50 6 0.06 0.00 0.05 0.09 -0.01 0.03 -0.02 -0.01 0.02 51 6 0.02 0.04 0.03 0.00 -0.02 0.10 -0.01 0.00 0.01 52 6 0.07 0.02 0.09 0.09 0.01 0.05 -0.03 -0.02 0.04 53 1 0.08 -0.02 0.05 0.12 -0.01 -0.01 -0.01 -0.01 0.02 54 6 0.02 0.06 0.07 0.01 -0.01 0.13 -0.02 -0.01 0.03 55 1 0.00 0.04 0.01 -0.03 -0.03 0.12 0.00 0.00 -0.01 56 6 0.04 0.05 0.10 0.05 0.01 0.10 -0.03 -0.02 0.05 57 1 0.08 0.02 0.11 0.12 0.02 0.03 -0.04 -0.02 0.06 58 1 0.00 0.08 0.07 -0.03 -0.01 0.17 -0.02 -0.01 0.03 59 1 0.05 0.06 0.13 0.05 0.02 0.11 -0.04 -0.03 0.07 60 6 -0.02 -0.04 0.14 -0.01 0.02 -0.02 -0.01 0.01 0.06 61 6 0.01 -0.01 -0.06 0.02 0.01 -0.07 -0.01 0.00 -0.01 62 6 -0.09 0.02 0.10 -0.02 -0.02 -0.06 -0.04 0.08 0.07 63 1 -0.07 0.03 0.02 -0.02 -0.01 -0.06 -0.04 0.07 0.02 64 1 -0.15 0.06 0.11 -0.04 -0.05 -0.05 -0.07 0.15 0.07 65 1 -0.09 0.01 0.15 -0.02 -0.01 -0.10 -0.04 0.07 0.15 66 6 0.08 -0.10 0.13 0.01 0.07 -0.03 0.03 -0.09 0.06 67 1 0.13 -0.15 0.16 0.01 0.10 -0.01 0.05 -0.14 0.06 68 1 0.10 -0.10 0.04 0.01 0.07 -0.03 0.04 -0.10 0.00 69 1 0.08 -0.11 0.18 0.02 0.08 -0.07 0.02 -0.10 0.14 70 6 -0.04 -0.04 0.26 -0.01 0.02 -0.03 -0.03 0.02 0.15 71 1 0.01 -0.10 0.29 0.00 0.06 0.01 -0.01 -0.05 0.13 72 1 -0.05 -0.05 0.33 0.00 0.03 -0.08 -0.03 0.01 0.25 73 1 -0.10 0.02 0.27 -0.03 -0.02 -0.01 -0.05 0.12 0.14 74 6 0.01 0.02 -0.04 -0.01 0.05 -0.10 0.00 0.01 0.01 75 1 0.02 0.02 -0.04 0.01 0.05 -0.14 0.00 0.02 0.02 76 1 0.00 0.02 -0.02 -0.02 0.05 -0.10 -0.01 0.01 0.03 77 1 0.03 0.03 -0.04 -0.05 0.07 -0.10 0.02 0.02 0.01 78 6 -0.01 -0.03 -0.05 0.06 -0.02 -0.07 -0.03 0.00 -0.01 79 1 -0.01 -0.04 -0.07 0.08 -0.05 -0.05 -0.04 0.00 -0.02 80 1 -0.01 -0.03 -0.04 0.04 -0.01 -0.06 -0.03 -0.01 0.00 81 1 -0.01 -0.03 -0.05 0.09 0.00 -0.10 -0.04 -0.01 0.00 82 6 0.03 0.00 -0.09 0.04 0.01 -0.08 0.00 0.00 -0.03 83 1 0.03 0.02 -0.09 0.00 0.03 -0.08 0.02 0.01 -0.03 84 1 0.03 -0.03 -0.09 0.06 -0.03 -0.05 0.00 -0.01 -0.04 85 1 0.04 0.00 -0.10 0.07 0.02 -0.13 0.01 0.01 -0.03 86 1 0.09 -0.04 -0.02 0.09 -0.04 0.00 0.01 0.00 -0.01 87 1 0.06 -0.03 -0.07 0.08 -0.02 -0.05 0.01 0.00 -0.02 7 8 9 A A A Frequencies -- 53.5947 57.1274 62.9811 Red. masses -- 5.7153 4.4544 7.3120 Frc consts -- 0.0097 0.0086 0.0171 IR Inten -- 10.0894 0.1399 7.0590 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.00 0.04 0.02 0.02 -0.06 0.05 -0.01 -0.07 2 17 -0.08 -0.02 0.08 0.02 -0.01 0.01 -0.16 -0.04 0.20 3 8 -0.04 0.00 0.04 0.03 0.01 -0.05 0.06 -0.01 -0.08 4 8 -0.03 0.01 -0.01 0.01 0.04 -0.10 0.06 -0.01 -0.04 5 7 -0.02 0.00 0.03 0.01 0.01 -0.05 0.04 -0.01 -0.05 6 7 -0.03 0.01 0.04 0.01 0.02 -0.05 0.04 -0.02 -0.02 7 6 -0.03 0.01 0.03 0.01 0.01 -0.03 0.01 0.00 -0.02 8 6 -0.03 0.01 0.02 -0.03 0.00 0.03 -0.02 -0.01 0.03 9 6 -0.03 0.01 0.01 -0.03 0.00 0.04 -0.08 -0.01 0.12 10 1 -0.03 0.02 0.01 -0.07 0.00 0.09 -0.10 -0.01 0.17 11 6 -0.03 0.02 0.01 0.00 0.01 -0.01 -0.11 -0.01 0.17 12 6 -0.02 0.02 0.02 0.03 0.01 -0.06 -0.08 -0.01 0.12 13 1 -0.01 0.02 0.01 0.05 0.00 -0.09 -0.11 -0.02 0.15 14 6 -0.02 0.01 0.02 0.03 0.01 -0.06 -0.02 0.00 0.02 15 6 -0.02 0.01 0.03 0.03 0.01 -0.07 0.00 0.00 0.00 16 1 -0.01 0.01 0.02 0.04 0.00 -0.09 -0.02 0.00 0.03 17 6 0.00 0.00 0.01 -0.02 0.02 -0.01 0.04 -0.01 -0.02 18 1 0.05 -0.02 0.03 -0.05 0.06 -0.02 0.05 0.01 -0.01 19 6 0.02 0.02 -0.07 -0.05 -0.01 0.06 0.04 -0.01 -0.04 20 1 0.07 0.02 -0.10 -0.07 0.01 0.06 0.07 0.03 -0.07 21 1 -0.03 0.04 -0.11 -0.01 -0.07 0.07 0.01 -0.04 -0.08 22 6 0.04 0.02 -0.06 -0.10 -0.01 0.11 0.03 0.00 0.03 23 1 0.10 0.01 -0.03 -0.15 0.05 0.10 0.06 0.04 0.06 24 1 0.05 0.03 -0.12 -0.11 -0.04 0.17 0.03 -0.01 0.02 25 6 -0.03 0.01 -0.01 -0.06 -0.02 0.10 -0.01 -0.05 0.08 26 1 -0.02 0.01 0.01 -0.10 -0.02 0.13 -0.04 -0.04 0.14 27 1 -0.08 0.00 -0.05 -0.02 -0.07 0.12 -0.03 -0.11 0.05 28 6 -0.03 0.00 0.05 -0.04 0.01 0.02 0.00 -0.03 0.07 29 1 -0.07 0.00 0.07 -0.01 -0.01 0.01 -0.02 -0.06 0.09 30 1 0.00 0.01 0.08 -0.07 0.05 0.01 0.01 0.02 0.09 31 6 -0.03 0.00 0.03 0.00 0.00 -0.02 0.02 -0.03 0.00 32 1 -0.05 -0.01 0.02 0.02 -0.03 -0.01 0.02 -0.08 -0.01 33 6 -0.03 0.01 0.01 0.01 0.03 -0.02 0.03 -0.01 -0.01 34 1 -0.03 0.01 0.01 0.00 0.03 0.00 0.02 -0.01 0.03 35 6 -0.03 0.01 -0.02 0.00 0.02 0.00 0.04 0.00 -0.01 36 6 -0.02 0.01 -0.05 -0.01 -0.01 0.09 0.03 0.01 0.01 37 1 -0.02 0.01 -0.06 0.00 -0.01 0.12 0.02 0.01 0.02 38 6 -0.02 0.01 -0.08 -0.02 -0.03 0.14 0.03 0.02 0.02 39 6 -0.03 0.01 -0.06 -0.03 -0.02 0.10 0.05 0.02 0.02 40 1 -0.03 0.01 -0.07 -0.04 -0.03 0.14 0.05 0.02 0.03 41 6 -0.04 0.01 -0.02 -0.02 0.01 0.01 0.05 0.01 0.00 42 6 -0.03 0.01 -0.02 0.00 0.02 -0.04 0.05 0.00 -0.02 43 8 0.04 -0.03 0.06 0.05 0.02 -0.05 0.01 -0.01 -0.08 44 1 -0.01 0.01 -0.11 -0.03 -0.04 0.22 0.03 0.02 0.04 45 1 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.16 -0.02 0.25 46 6 0.07 -0.03 0.08 0.08 0.03 -0.02 -0.04 0.04 -0.08 47 6 0.07 -0.06 0.08 0.08 0.01 0.00 -0.05 0.05 -0.08 48 1 0.07 -0.07 0.11 0.09 0.01 0.00 -0.06 0.04 -0.08 49 6 0.10 -0.04 0.01 0.07 -0.01 -0.01 -0.05 0.05 -0.08 50 6 0.13 -0.02 -0.06 0.03 -0.02 0.01 -0.01 0.08 -0.16 51 6 0.12 -0.04 -0.01 0.10 -0.02 -0.03 -0.10 0.01 0.01 52 6 0.19 0.01 -0.18 0.02 -0.04 0.01 -0.02 0.07 -0.14 53 1 0.11 -0.02 -0.03 0.01 -0.01 0.03 0.04 0.11 -0.24 54 6 0.18 -0.01 -0.13 0.08 -0.04 -0.03 -0.12 0.00 0.03 55 1 0.10 -0.07 0.05 0.12 -0.01 -0.04 -0.13 -0.01 0.06 56 6 0.22 0.02 -0.22 0.05 -0.05 -0.01 -0.08 0.03 -0.04 57 1 0.21 0.04 -0.24 -0.01 -0.05 0.03 0.01 0.09 -0.21 58 1 0.21 -0.01 -0.16 0.10 -0.05 -0.05 -0.16 -0.03 0.11 59 1 0.27 0.05 -0.32 0.03 -0.07 -0.02 -0.09 0.02 -0.03 60 6 -0.05 0.00 0.01 -0.04 0.01 -0.01 0.07 0.00 0.01 61 6 -0.02 0.00 -0.01 -0.06 -0.02 0.07 0.01 0.01 0.00 62 6 -0.06 0.03 0.02 -0.07 0.02 -0.04 0.05 0.00 -0.01 63 1 -0.06 0.03 0.00 -0.06 0.04 -0.06 0.05 0.00 -0.04 64 1 -0.07 0.05 0.02 -0.09 0.01 -0.03 0.02 0.01 0.00 65 1 -0.07 0.03 0.04 -0.09 0.02 -0.04 0.06 0.00 -0.01 66 6 -0.03 -0.03 0.01 -0.03 0.02 -0.02 0.10 -0.02 0.01 67 1 -0.02 -0.05 0.02 -0.03 0.02 -0.01 0.11 -0.02 0.01 68 1 -0.02 -0.02 -0.01 -0.03 0.02 -0.02 0.10 -0.03 -0.01 69 1 -0.04 -0.03 0.04 -0.03 0.02 -0.02 0.11 -0.02 0.02 70 6 -0.06 0.00 0.05 -0.06 -0.02 0.00 0.07 0.02 0.05 71 1 -0.05 -0.04 0.04 -0.04 -0.01 0.02 0.08 0.01 0.06 72 1 -0.07 -0.01 0.08 -0.07 -0.01 -0.03 0.08 0.01 0.06 73 1 -0.06 0.03 0.04 -0.08 -0.05 0.01 0.04 0.03 0.05 74 6 -0.03 0.02 -0.02 -0.07 -0.12 0.00 -0.01 0.00 -0.05 75 1 -0.02 0.02 -0.04 -0.08 -0.13 0.01 -0.01 0.00 -0.07 76 1 -0.04 0.02 0.00 -0.01 -0.12 -0.07 0.00 0.00 -0.07 77 1 -0.04 0.05 -0.02 -0.11 -0.17 0.01 -0.05 -0.01 -0.05 78 6 0.00 -0.03 -0.01 0.01 0.05 0.05 0.05 0.03 -0.01 79 1 0.01 -0.05 -0.01 0.02 0.09 0.10 0.07 0.03 0.02 80 1 0.00 -0.04 0.01 0.04 0.05 0.00 0.05 0.04 -0.03 81 1 0.01 -0.03 -0.04 0.00 0.05 0.06 0.07 0.04 -0.02 82 6 -0.02 0.01 -0.04 -0.14 -0.02 0.17 0.00 0.00 0.03 83 1 -0.03 0.03 -0.04 -0.16 -0.09 0.18 -0.06 0.00 0.03 84 1 -0.01 -0.01 -0.04 -0.14 0.06 0.21 0.03 0.00 0.08 85 1 -0.01 0.00 -0.06 -0.16 -0.04 0.20 0.02 0.01 -0.01 86 1 0.06 -0.02 0.06 0.09 0.04 -0.03 -0.04 0.05 -0.09 87 1 0.07 -0.02 0.09 0.09 0.04 -0.02 -0.06 0.02 -0.06 10 11 12 A A A Frequencies -- 64.5816 73.4838 84.7583 Red. masses -- 6.7132 4.0950 3.4754 Frc consts -- 0.0165 0.0130 0.0147 IR Inten -- 23.1119 0.9408 0.2384 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.03 2 17 -0.14 -0.03 0.25 0.04 0.01 0.01 0.00 0.00 -0.01 3 8 -0.01 0.01 0.02 -0.03 0.01 0.04 0.03 0.01 -0.01 4 8 -0.02 0.00 -0.02 -0.02 -0.03 -0.02 -0.02 0.03 -0.03 5 7 -0.02 0.01 0.01 -0.05 -0.01 0.02 0.02 0.01 0.01 6 7 0.01 0.02 -0.05 0.01 0.00 -0.06 0.00 0.01 0.05 7 6 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.01 0.01 8 6 0.04 0.00 -0.03 0.03 -0.01 0.02 0.03 0.00 0.04 9 6 0.09 0.00 -0.10 0.04 -0.04 0.03 0.02 -0.01 0.07 10 1 0.11 0.00 -0.12 0.07 -0.04 0.03 0.01 -0.01 0.09 11 6 0.11 -0.01 -0.14 0.01 -0.06 0.05 0.02 -0.02 0.06 12 6 0.07 -0.01 -0.10 -0.02 -0.05 0.05 0.03 -0.01 0.02 13 1 0.08 -0.01 -0.12 -0.04 -0.07 0.05 0.02 -0.02 0.01 14 6 0.03 0.00 -0.03 -0.03 -0.02 0.04 0.03 0.00 0.00 15 6 0.00 0.00 -0.02 -0.05 -0.02 0.04 0.03 0.00 0.00 16 1 0.01 -0.01 -0.03 -0.07 -0.03 0.05 0.04 0.00 -0.02 17 6 -0.02 0.00 -0.02 -0.06 -0.01 0.02 0.03 0.01 0.01 18 1 -0.06 -0.02 -0.05 -0.13 0.00 -0.02 0.05 0.00 0.03 19 6 -0.02 0.01 0.03 -0.08 -0.02 0.13 0.03 0.01 -0.03 20 1 -0.10 -0.05 0.09 -0.15 -0.02 0.17 0.05 0.00 -0.04 21 1 0.03 0.08 0.10 -0.01 -0.03 0.18 0.01 0.03 -0.04 22 6 0.01 0.00 -0.10 -0.10 -0.02 0.12 0.05 0.01 -0.04 23 1 -0.03 -0.09 -0.16 -0.19 -0.01 0.07 0.08 -0.01 -0.03 24 1 0.03 0.03 -0.09 -0.11 -0.03 0.21 0.05 0.02 -0.09 25 6 0.09 0.08 -0.19 0.00 0.00 0.04 0.01 0.02 -0.02 26 1 0.13 0.07 -0.29 -0.01 0.00 0.02 0.02 0.01 -0.03 27 1 0.12 0.19 -0.15 0.08 0.01 0.09 -0.02 0.03 -0.04 28 6 0.07 0.04 -0.17 0.01 0.00 -0.06 0.00 0.01 0.03 29 1 0.10 0.08 -0.21 0.08 0.01 -0.11 -0.02 0.01 0.04 30 1 0.06 -0.05 -0.20 -0.05 -0.01 -0.11 0.03 0.00 0.05 31 6 0.03 0.04 -0.07 0.01 0.00 -0.03 0.00 0.01 0.03 32 1 0.05 0.11 -0.03 0.06 0.02 0.01 -0.02 0.01 0.02 33 6 0.02 0.00 -0.04 0.01 -0.02 -0.06 0.00 0.01 0.03 34 1 0.04 0.00 -0.05 0.03 -0.02 -0.07 0.00 0.01 0.02 35 6 0.01 -0.02 -0.02 0.00 -0.04 -0.03 0.00 0.01 0.00 36 6 0.01 -0.03 0.00 0.00 -0.05 0.01 0.01 -0.01 -0.02 37 1 0.03 -0.03 0.00 0.01 -0.05 0.00 0.03 -0.01 -0.02 38 6 0.00 -0.05 0.01 -0.01 -0.07 0.06 0.01 -0.02 -0.06 39 6 -0.01 -0.05 0.00 -0.02 -0.07 0.05 -0.01 -0.02 -0.05 40 1 -0.02 -0.06 0.01 -0.03 -0.08 0.07 -0.02 -0.04 -0.06 41 6 -0.02 -0.03 -0.01 -0.02 -0.05 0.00 -0.03 -0.01 -0.02 42 6 -0.01 -0.01 -0.02 -0.01 -0.04 -0.02 -0.01 0.01 -0.01 43 8 0.01 0.04 0.00 0.01 0.05 0.00 -0.04 -0.03 0.03 44 1 0.00 -0.06 0.02 -0.02 -0.08 0.09 0.02 -0.03 -0.08 45 1 0.14 -0.02 -0.19 0.01 -0.08 0.06 0.01 -0.02 0.08 46 6 0.03 0.03 0.01 -0.02 0.09 0.04 -0.04 -0.06 -0.03 47 6 0.03 0.02 0.02 -0.01 0.07 0.04 -0.04 -0.04 -0.04 48 1 0.04 0.03 0.01 0.00 0.05 0.07 -0.04 -0.02 -0.07 49 6 0.02 0.01 0.03 -0.01 0.06 0.00 -0.04 -0.03 -0.02 50 6 -0.02 -0.01 0.09 -0.03 0.06 -0.02 -0.04 -0.05 0.04 51 6 0.04 0.01 0.00 0.02 0.04 -0.02 -0.03 0.01 -0.06 52 6 -0.05 -0.03 0.12 -0.02 0.05 -0.07 -0.03 -0.03 0.06 53 1 -0.04 -0.02 0.11 -0.06 0.07 0.01 -0.05 -0.08 0.08 54 6 0.02 0.00 0.03 0.04 0.04 -0.09 -0.02 0.04 -0.05 55 1 0.07 0.03 -0.04 0.03 0.03 0.00 -0.03 0.03 -0.10 56 6 -0.03 -0.03 0.10 0.02 0.04 -0.12 -0.02 0.02 0.01 57 1 -0.08 -0.05 0.17 -0.04 0.06 -0.09 -0.03 -0.04 0.11 58 1 0.03 0.00 0.01 0.07 0.02 -0.12 -0.01 0.07 -0.08 59 1 -0.05 -0.04 0.13 0.03 0.04 -0.17 -0.01 0.04 0.03 60 6 -0.04 -0.03 -0.02 -0.02 -0.04 -0.03 -0.06 -0.01 -0.01 61 6 0.02 0.00 0.02 0.09 0.04 -0.01 0.06 0.02 0.00 62 6 -0.04 -0.01 -0.02 -0.03 -0.06 -0.05 -0.14 0.02 -0.08 63 1 -0.04 0.00 0.00 -0.02 -0.04 -0.04 -0.11 0.04 -0.14 64 1 -0.03 -0.02 -0.02 -0.02 -0.10 -0.05 -0.20 0.01 -0.06 65 1 -0.06 -0.01 -0.02 -0.05 -0.05 -0.09 -0.15 0.02 -0.08 66 6 -0.04 -0.01 -0.02 0.01 0.00 -0.04 0.02 0.00 -0.03 67 1 -0.03 -0.02 -0.02 0.03 0.01 -0.01 0.07 -0.01 0.01 68 1 -0.03 0.00 -0.02 0.02 0.02 -0.06 0.05 0.03 -0.09 69 1 -0.05 -0.01 -0.03 0.00 0.01 -0.08 0.01 0.01 -0.04 70 6 -0.05 -0.05 -0.03 -0.03 -0.06 -0.03 -0.10 -0.05 0.08 71 1 -0.04 -0.05 -0.03 -0.01 -0.04 0.00 -0.05 -0.10 0.11 72 1 -0.06 -0.04 -0.04 -0.03 -0.05 -0.06 -0.13 -0.05 0.11 73 1 -0.04 -0.06 -0.03 -0.04 -0.09 -0.02 -0.15 -0.02 0.10 74 6 0.03 -0.02 0.04 0.06 0.12 -0.02 -0.01 -0.01 -0.14 75 1 0.03 -0.01 0.07 0.10 0.16 -0.05 0.03 0.00 -0.19 76 1 0.03 -0.01 0.02 0.00 0.14 -0.02 0.02 0.00 -0.22 77 1 0.06 -0.04 0.04 0.04 0.13 -0.02 -0.12 -0.07 -0.13 78 6 -0.01 0.02 0.02 0.09 0.02 -0.01 0.20 0.08 -0.02 79 1 -0.03 0.03 0.00 0.10 -0.04 -0.01 0.26 0.04 0.07 80 1 -0.01 0.02 0.02 0.03 0.03 0.01 0.17 0.10 -0.07 81 1 -0.02 0.02 0.04 0.13 0.06 -0.02 0.27 0.13 -0.07 82 6 0.02 0.00 0.03 0.16 0.02 -0.04 0.03 0.00 0.11 83 1 0.06 -0.03 0.03 0.16 0.05 -0.04 -0.05 -0.06 0.13 84 1 0.00 0.02 0.00 0.19 -0.04 -0.03 0.05 0.05 0.19 85 1 0.00 0.00 0.07 0.21 0.06 -0.07 0.04 0.02 0.10 86 1 0.03 0.03 0.01 -0.02 0.12 0.01 -0.05 -0.09 0.00 87 1 0.04 0.04 0.00 -0.02 0.10 0.07 -0.04 -0.07 -0.05 13 14 15 A A A Frequencies -- 86.4418 96.9800 104.5297 Red. masses -- 3.8841 3.4635 3.9112 Frc consts -- 0.0171 0.0192 0.0252 IR Inten -- 0.3493 2.4365 2.0638 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.03 0.01 0.01 2 17 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.00 3 8 0.00 0.00 -0.04 -0.01 0.00 0.00 0.06 -0.01 -0.02 4 8 0.02 -0.03 0.07 0.00 -0.01 0.03 0.02 0.07 -0.07 5 7 -0.02 0.00 0.00 -0.06 0.00 0.07 0.02 0.00 0.03 6 7 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.03 0.02 7 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.05 -0.02 0.00 8 6 -0.05 0.00 0.02 0.00 0.00 -0.01 0.03 -0.02 0.02 9 6 -0.10 0.01 0.09 0.03 0.00 -0.06 -0.02 -0.01 0.08 10 1 -0.14 0.01 0.13 0.04 0.00 -0.09 -0.05 -0.01 0.11 11 6 -0.10 0.02 0.09 0.03 0.00 -0.06 -0.03 0.00 0.11 12 6 -0.05 0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.07 13 1 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.09 14 6 -0.02 0.01 -0.01 -0.03 0.00 0.02 0.04 -0.01 0.02 15 6 -0.01 0.01 -0.01 -0.05 0.00 0.06 0.04 -0.01 0.02 16 1 0.00 0.01 -0.02 -0.06 0.00 0.08 0.03 -0.02 0.02 17 6 -0.02 0.00 0.01 -0.07 0.00 0.06 -0.01 0.00 0.04 18 1 -0.06 0.00 -0.02 -0.12 -0.01 0.02 -0.04 0.01 0.01 19 6 -0.03 0.00 0.07 -0.07 0.02 0.14 -0.02 -0.02 0.09 20 1 -0.09 -0.02 0.11 -0.15 -0.02 0.20 -0.08 -0.05 0.14 21 1 0.03 0.03 0.12 0.00 0.07 0.21 0.04 0.01 0.14 22 6 -0.02 0.00 0.00 -0.04 0.01 0.04 -0.03 -0.02 0.02 23 1 -0.07 -0.04 -0.04 -0.11 -0.05 -0.02 -0.09 -0.06 -0.03 24 1 -0.01 0.01 0.04 -0.03 0.03 0.10 -0.03 -0.02 0.06 25 6 0.06 0.04 -0.07 0.07 0.07 -0.06 0.04 0.04 -0.05 26 1 0.09 0.03 -0.13 0.12 0.05 -0.15 0.06 0.04 -0.13 27 1 0.10 0.11 -0.03 0.13 0.16 0.00 0.08 0.11 -0.01 28 6 0.05 0.01 -0.09 0.05 0.02 -0.09 0.04 0.03 -0.07 29 1 0.08 0.03 -0.12 0.11 0.05 -0.14 0.07 0.07 -0.10 30 1 0.02 -0.05 -0.12 0.01 -0.06 -0.14 0.01 -0.03 -0.10 31 6 0.01 0.01 -0.02 0.00 0.02 0.01 0.02 0.03 0.01 32 1 0.03 0.05 -0.01 0.04 0.09 0.04 0.04 0.07 0.03 33 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.04 0.01 34 1 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 0.01 0.04 0.01 35 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 0.04 0.01 36 6 0.00 0.02 -0.02 -0.02 0.02 -0.02 0.03 0.02 0.03 37 1 -0.02 0.03 -0.04 -0.03 0.02 -0.03 0.05 0.01 0.06 38 6 0.01 0.05 -0.02 -0.01 0.03 -0.01 0.02 0.00 0.02 39 6 0.03 0.04 0.01 0.00 0.03 0.01 0.00 0.00 -0.01 40 1 0.04 0.06 0.00 0.01 0.04 0.01 -0.01 -0.02 -0.01 41 6 0.04 0.01 0.03 0.01 0.01 0.02 -0.01 0.03 -0.03 42 6 0.02 -0.01 0.04 0.00 0.00 0.02 0.01 0.06 -0.03 43 8 -0.03 -0.01 -0.01 0.01 -0.04 0.02 0.01 -0.04 0.00 44 1 0.01 0.06 -0.04 -0.01 0.04 -0.02 0.02 -0.02 0.04 45 1 -0.14 0.02 0.15 0.05 0.00 -0.10 -0.07 0.00 0.17 46 6 0.00 -0.03 -0.02 -0.02 -0.07 -0.04 -0.02 -0.09 -0.08 47 6 -0.01 -0.03 -0.01 -0.02 -0.05 -0.05 -0.02 -0.05 -0.10 48 1 0.01 -0.01 -0.04 -0.04 -0.06 -0.05 -0.04 -0.04 -0.12 49 6 -0.01 -0.04 0.01 0.00 -0.03 -0.05 -0.01 -0.03 -0.07 50 6 -0.08 -0.08 0.13 0.09 0.00 -0.12 0.02 -0.04 -0.05 51 6 0.06 0.02 -0.12 -0.07 -0.03 0.03 -0.04 0.00 -0.06 52 6 -0.06 -0.07 0.10 0.10 0.03 -0.11 0.03 -0.01 -0.02 53 1 -0.15 -0.13 0.25 0.15 0.00 -0.20 0.04 -0.06 -0.06 54 6 0.10 0.04 -0.17 -0.06 0.00 0.06 -0.03 0.03 -0.03 55 1 0.10 0.05 -0.19 -0.13 -0.05 0.08 -0.07 0.00 -0.08 56 6 0.04 0.00 -0.06 0.03 0.03 -0.01 0.00 0.02 -0.01 57 1 -0.11 -0.10 0.19 0.17 0.06 -0.16 0.05 -0.02 0.00 58 1 0.17 0.09 -0.29 -0.12 0.00 0.13 -0.05 0.05 -0.02 59 1 0.06 0.02 -0.10 0.04 0.05 0.00 0.01 0.04 0.02 60 6 0.08 0.01 0.03 0.04 0.01 0.01 -0.08 0.03 -0.01 61 6 -0.04 0.00 -0.01 -0.02 -0.01 0.00 0.01 -0.05 0.01 62 6 0.10 -0.03 0.03 0.04 -0.02 -0.02 -0.07 0.11 0.06 63 1 0.09 -0.06 0.03 0.03 -0.04 -0.04 -0.07 0.14 0.09 64 1 0.10 -0.03 0.03 0.00 -0.03 -0.01 -0.02 0.14 0.04 65 1 0.14 -0.03 0.01 0.06 -0.02 -0.03 -0.13 0.10 0.10 66 6 0.06 0.01 0.03 0.06 0.01 0.01 -0.14 0.02 0.01 67 1 0.03 0.03 0.02 0.05 0.03 0.01 -0.15 -0.02 -0.02 68 1 0.04 -0.02 0.06 0.04 -0.01 0.01 -0.13 0.05 0.03 69 1 0.08 0.00 0.04 0.08 0.01 0.00 -0.18 0.02 0.03 70 6 0.10 0.05 0.01 0.05 0.04 0.03 -0.10 -0.02 -0.05 71 1 0.08 0.08 0.00 0.05 0.05 0.04 -0.11 -0.05 -0.07 72 1 0.13 0.05 0.01 0.07 0.04 0.02 -0.15 -0.02 -0.04 73 1 0.11 0.06 0.00 0.04 0.04 0.03 -0.06 -0.03 -0.06 74 6 -0.06 0.00 -0.05 -0.03 -0.09 -0.06 0.05 -0.02 0.10 75 1 -0.06 -0.02 -0.08 -0.04 -0.10 -0.06 0.03 -0.04 0.12 76 1 -0.04 -0.01 -0.03 0.01 -0.09 -0.12 0.03 -0.03 0.17 77 1 -0.09 0.02 -0.04 -0.08 -0.13 -0.05 0.12 0.04 0.09 78 6 0.00 -0.01 -0.02 0.05 0.05 -0.01 -0.08 -0.11 0.02 79 1 0.02 -0.01 0.01 0.08 0.06 0.04 -0.11 -0.11 -0.04 80 1 0.02 -0.01 -0.03 0.07 0.05 -0.06 -0.07 -0.13 0.07 81 1 0.01 -0.01 -0.05 0.06 0.05 -0.02 -0.11 -0.14 0.04 82 6 -0.06 0.00 -0.01 -0.08 -0.02 0.10 0.03 -0.03 -0.10 83 1 -0.11 0.02 -0.01 -0.09 -0.09 0.11 0.05 0.05 -0.11 84 1 -0.04 0.00 0.02 -0.10 0.06 0.12 0.03 -0.09 -0.13 85 1 -0.05 0.00 -0.05 -0.11 -0.03 0.15 0.04 -0.04 -0.14 86 1 0.01 -0.04 0.00 -0.02 -0.10 -0.02 -0.03 -0.13 -0.05 87 1 0.01 -0.02 -0.04 -0.02 -0.08 -0.05 -0.03 -0.10 -0.10 16 17 18 A A A Frequencies -- 109.7761 120.0444 129.3406 Red. masses -- 4.4815 4.1469 4.0756 Frc consts -- 0.0318 0.0352 0.0402 IR Inten -- 4.8340 4.6230 2.1740 Atom AN X Y Z X Y Z X Y Z 1 25 0.04 -0.02 0.02 0.01 0.02 0.05 0.00 -0.01 0.06 2 17 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 3 8 0.04 -0.05 0.00 0.01 -0.01 0.04 -0.06 0.00 0.09 4 8 0.03 0.05 -0.10 0.00 -0.01 0.14 -0.01 0.01 -0.07 5 7 0.01 -0.03 0.07 0.07 -0.01 -0.03 0.03 -0.01 0.01 6 7 0.01 0.00 0.03 0.03 0.02 -0.02 0.00 0.00 0.01 7 6 0.02 -0.04 0.02 0.03 -0.01 0.02 -0.03 0.01 0.04 8 6 0.02 -0.04 -0.05 -0.01 -0.01 0.01 -0.06 0.01 0.07 9 6 0.02 0.00 -0.09 -0.03 0.02 0.03 -0.07 0.02 0.08 10 1 0.04 0.01 -0.15 -0.07 0.02 0.05 -0.11 0.02 0.13 11 6 0.00 0.02 -0.02 -0.01 0.03 0.02 -0.01 0.03 0.01 12 6 -0.02 0.01 0.08 0.06 0.02 -0.03 0.06 0.03 -0.09 13 1 -0.04 0.03 0.14 0.10 0.04 -0.06 0.12 0.03 -0.17 14 6 -0.01 -0.03 0.09 0.07 -0.01 -0.03 0.05 0.01 -0.05 15 6 -0.02 -0.03 0.12 0.10 -0.01 -0.07 0.08 0.01 -0.07 16 1 -0.06 -0.03 0.18 0.14 -0.01 -0.13 0.15 0.02 -0.16 17 6 0.00 -0.03 0.05 0.03 -0.01 -0.05 0.02 -0.01 0.00 18 1 0.00 -0.05 0.04 0.01 0.01 -0.05 0.01 0.00 0.00 19 6 0.00 -0.04 0.02 -0.01 -0.08 -0.01 0.01 -0.03 0.00 20 1 0.01 -0.07 0.03 0.00 -0.08 -0.01 0.00 -0.04 0.01 21 1 0.00 0.00 0.03 0.02 -0.14 -0.01 0.02 -0.03 0.01 22 6 0.02 -0.04 -0.04 -0.11 -0.07 0.03 -0.01 -0.03 -0.01 23 1 0.03 -0.09 -0.05 -0.18 0.00 0.01 -0.02 -0.03 -0.02 24 1 0.02 -0.04 -0.07 -0.14 -0.13 0.10 -0.01 -0.03 -0.01 25 6 0.00 -0.01 -0.05 -0.07 -0.05 0.00 0.00 -0.01 -0.02 26 1 0.01 -0.01 -0.09 -0.13 -0.04 0.01 -0.01 -0.01 -0.04 27 1 -0.01 0.03 -0.05 -0.01 -0.09 0.03 0.00 0.01 -0.02 28 6 0.00 -0.01 -0.01 -0.03 0.02 -0.07 0.00 0.00 -0.02 29 1 -0.01 0.02 -0.01 0.00 0.05 -0.10 0.00 0.01 -0.02 30 1 0.01 -0.04 0.00 -0.08 0.04 -0.10 -0.01 -0.01 -0.02 31 6 0.00 -0.01 0.03 0.02 0.01 -0.05 0.00 0.00 0.00 32 1 0.01 0.00 0.05 0.02 0.02 -0.05 0.00 0.01 0.00 33 6 0.00 0.02 0.00 0.03 0.02 -0.05 0.00 0.00 -0.10 34 1 -0.01 0.02 0.01 0.03 0.03 -0.12 0.00 0.00 -0.17 35 6 0.01 0.04 -0.02 0.03 0.02 -0.01 0.00 0.01 -0.09 36 6 0.00 0.03 0.03 0.05 0.02 -0.09 -0.02 0.02 -0.05 37 1 0.00 0.03 0.06 0.07 0.03 -0.17 -0.03 0.02 -0.08 38 6 0.00 0.03 0.03 0.03 0.00 -0.05 -0.03 0.01 0.06 39 6 0.01 0.03 0.01 0.01 -0.01 0.04 -0.03 0.01 0.08 40 1 0.00 0.03 0.03 0.01 -0.02 0.06 -0.04 0.01 0.15 41 6 0.01 0.04 -0.03 0.00 0.00 0.09 -0.01 0.01 0.00 42 6 0.02 0.04 -0.05 0.01 0.01 0.09 -0.01 0.00 -0.06 43 8 0.06 -0.01 0.03 -0.04 0.06 0.04 0.07 -0.05 0.07 44 1 0.00 0.03 0.07 0.05 0.00 -0.10 -0.05 0.01 0.12 45 1 0.01 0.04 -0.04 -0.03 0.05 0.03 -0.02 0.04 0.01 46 6 -0.02 0.10 0.09 -0.01 0.04 0.04 -0.03 -0.05 0.02 47 6 -0.02 0.09 0.09 0.00 0.02 0.03 -0.01 -0.03 -0.03 48 1 0.00 0.09 0.10 0.02 0.02 0.04 -0.03 -0.04 0.00 49 6 -0.03 0.07 0.06 0.01 0.03 0.01 0.01 -0.01 -0.05 50 6 -0.09 0.07 0.04 0.02 0.04 -0.03 0.03 -0.01 -0.04 51 6 0.02 0.04 0.02 -0.01 0.01 0.04 -0.01 0.00 -0.03 52 6 -0.10 0.03 -0.01 0.01 0.03 -0.03 0.01 -0.01 0.01 53 1 -0.14 0.10 0.08 0.04 0.06 -0.06 0.05 -0.01 -0.07 54 6 0.02 0.00 -0.04 -0.02 0.00 0.05 -0.03 0.01 0.02 55 1 0.06 0.03 0.04 -0.01 0.00 0.05 -0.02 0.01 -0.05 56 6 -0.04 0.00 -0.06 -0.01 0.01 0.02 -0.02 0.00 0.05 57 1 -0.15 0.03 -0.02 0.02 0.04 -0.06 0.02 -0.01 0.03 58 1 0.06 -0.03 -0.08 -0.03 -0.02 0.08 -0.05 0.01 0.04 59 1 -0.04 -0.03 -0.11 -0.02 0.00 0.02 -0.04 -0.01 0.10 60 6 0.01 0.04 -0.03 -0.03 0.00 0.04 0.04 0.01 -0.04 61 6 -0.03 -0.09 -0.07 -0.01 -0.05 -0.07 -0.04 0.02 0.05 62 6 -0.06 0.05 -0.09 -0.02 -0.04 0.03 -0.02 -0.05 -0.15 63 1 -0.05 0.04 -0.17 -0.02 -0.03 0.06 -0.01 -0.05 -0.19 64 1 -0.14 0.06 -0.07 0.00 -0.11 0.03 -0.09 -0.10 -0.12 65 1 -0.04 0.05 -0.08 -0.02 -0.03 -0.04 0.00 -0.04 -0.21 66 6 0.09 0.03 -0.04 -0.09 0.10 0.04 0.17 0.04 -0.08 67 1 0.11 0.03 -0.01 -0.12 0.14 0.04 0.21 0.09 -0.01 68 1 0.09 0.01 -0.09 -0.10 0.11 0.11 0.17 0.01 -0.14 69 1 0.11 0.02 -0.04 -0.09 0.11 -0.03 0.22 0.05 -0.12 70 6 -0.02 0.03 0.07 -0.03 -0.02 -0.04 0.03 0.03 0.07 71 1 0.03 0.00 0.11 -0.05 0.01 -0.05 0.09 0.06 0.15 72 1 -0.02 0.03 0.09 -0.05 -0.01 -0.10 0.07 0.03 0.03 73 1 -0.08 0.05 0.09 0.01 -0.08 -0.05 -0.07 0.02 0.10 74 6 -0.01 -0.16 -0.07 -0.05 -0.06 -0.15 -0.05 0.09 0.07 75 1 -0.04 -0.19 -0.05 -0.05 -0.10 -0.24 -0.02 0.11 0.05 76 1 0.04 -0.17 -0.09 0.00 -0.09 -0.12 -0.07 0.10 0.09 77 1 -0.01 -0.18 -0.06 -0.13 0.00 -0.14 -0.04 0.12 0.06 78 6 -0.05 -0.08 -0.07 0.08 -0.08 -0.08 -0.07 -0.06 0.05 79 1 -0.08 -0.04 -0.09 0.11 -0.11 -0.03 -0.08 -0.08 0.03 80 1 -0.03 -0.09 -0.06 0.07 -0.08 -0.08 -0.07 -0.07 0.11 81 1 -0.09 -0.11 -0.04 0.11 -0.08 -0.14 -0.08 -0.07 0.03 82 6 -0.10 -0.07 -0.06 -0.07 -0.04 -0.08 0.01 0.03 -0.05 83 1 -0.08 -0.08 -0.06 -0.12 -0.01 -0.08 -0.01 0.10 -0.06 84 1 -0.13 -0.01 -0.08 -0.05 -0.02 -0.04 0.03 -0.05 -0.06 85 1 -0.14 -0.11 -0.04 -0.07 -0.06 -0.13 0.04 0.03 -0.11 86 1 -0.01 0.15 0.05 -0.03 0.03 0.04 -0.06 -0.06 0.02 87 1 -0.05 0.08 0.14 0.00 0.05 0.04 -0.06 -0.07 0.06 19 20 21 A A A Frequencies -- 132.0859 140.3326 154.4418 Red. masses -- 3.8900 3.7565 4.2288 Frc consts -- 0.0400 0.0436 0.0594 IR Inten -- 1.0986 0.1117 1.5816 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.04 -0.03 -0.04 2 17 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 3 8 -0.01 0.00 -0.01 -0.04 0.00 0.02 0.01 -0.04 -0.03 4 8 0.00 0.00 0.03 0.00 0.00 -0.09 -0.02 0.00 0.00 5 7 0.01 -0.01 -0.03 -0.01 -0.03 0.04 -0.03 0.00 -0.03 6 7 -0.02 0.00 0.04 -0.01 -0.02 0.02 -0.03 -0.04 0.00 7 6 0.00 0.00 -0.02 -0.03 0.00 0.01 0.01 -0.04 -0.03 8 6 -0.02 0.00 0.02 -0.04 0.00 0.02 0.00 -0.05 0.02 9 6 -0.05 0.00 0.05 -0.04 0.00 0.02 -0.03 -0.07 0.08 10 1 -0.08 0.00 0.10 -0.05 0.00 0.04 -0.07 -0.07 0.15 11 6 -0.02 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.07 0.02 12 6 0.03 0.00 -0.07 0.02 0.00 -0.06 0.05 -0.07 -0.09 13 1 0.07 0.00 -0.11 0.05 0.01 -0.10 0.08 -0.08 -0.15 14 6 0.04 0.00 -0.07 0.00 0.00 -0.03 0.05 -0.04 -0.10 15 6 0.05 -0.01 -0.09 0.01 -0.01 -0.01 0.03 -0.02 -0.12 16 1 0.09 -0.01 -0.14 0.04 0.01 -0.04 0.06 -0.03 -0.18 17 6 -0.02 0.00 0.00 -0.01 -0.03 0.04 -0.02 0.01 0.03 18 1 -0.04 0.03 -0.01 -0.01 -0.03 0.04 -0.03 0.03 0.03 19 6 -0.04 -0.04 0.06 -0.01 -0.03 0.02 0.01 0.10 0.09 20 1 -0.09 -0.07 0.10 -0.02 -0.05 0.04 -0.07 0.12 0.13 21 1 0.02 -0.04 0.10 -0.01 0.02 0.04 0.04 0.18 0.14 22 6 -0.08 -0.04 0.02 0.02 -0.03 -0.04 0.16 0.09 0.04 23 1 -0.15 -0.05 -0.03 0.05 -0.09 -0.04 0.21 0.00 0.04 24 1 -0.09 -0.06 0.07 0.03 -0.01 -0.08 0.21 0.18 -0.01 25 6 -0.01 0.01 -0.05 0.01 0.00 -0.04 0.17 0.07 0.04 26 1 0.00 0.01 -0.12 0.03 -0.01 -0.08 0.28 0.06 -0.01 27 1 0.03 0.07 -0.01 -0.02 0.04 -0.05 0.13 0.17 0.03 28 6 -0.01 0.00 -0.06 -0.01 -0.02 0.02 0.09 -0.05 0.09 29 1 0.01 0.04 -0.08 -0.03 -0.01 0.02 0.09 -0.12 0.12 30 1 -0.02 -0.04 -0.08 0.02 -0.05 0.03 0.15 -0.07 0.12 31 6 -0.01 0.01 0.00 -0.02 -0.02 0.04 -0.01 -0.03 0.04 32 1 -0.02 0.04 0.00 -0.01 -0.02 0.04 -0.01 -0.04 0.03 33 6 -0.02 -0.02 0.21 -0.01 -0.01 -0.01 -0.04 -0.02 -0.01 34 1 -0.01 -0.02 0.30 -0.02 -0.01 -0.01 -0.06 -0.02 0.01 35 6 -0.02 -0.03 0.18 -0.01 0.00 -0.03 -0.03 0.01 -0.03 36 6 -0.01 -0.03 0.16 -0.03 0.00 0.04 -0.04 0.04 -0.05 37 1 -0.02 -0.04 0.27 -0.05 -0.01 0.08 -0.06 0.05 -0.09 38 6 0.03 0.00 -0.07 -0.03 0.00 0.06 -0.04 0.05 -0.02 39 6 0.04 0.01 -0.19 -0.01 0.01 0.02 -0.04 0.04 0.03 40 1 0.07 0.03 -0.34 -0.01 0.01 0.04 -0.03 0.05 0.06 41 6 0.02 0.00 -0.08 0.00 0.01 -0.05 -0.03 0.03 0.03 42 6 0.00 -0.01 0.04 0.00 0.00 -0.07 -0.03 0.01 0.01 43 8 -0.01 0.03 -0.01 0.14 -0.07 0.05 -0.05 0.01 -0.04 44 1 0.04 0.00 -0.15 -0.04 0.00 0.12 -0.04 0.06 -0.03 45 1 -0.04 0.00 0.04 0.00 0.01 -0.04 -0.03 -0.08 0.06 46 6 0.01 0.04 0.04 -0.01 0.02 0.05 0.01 0.06 0.05 47 6 0.02 0.04 0.03 0.02 0.05 -0.01 0.00 0.04 0.07 48 1 0.03 0.03 0.04 0.01 0.03 0.01 0.02 0.03 0.07 49 6 0.03 0.04 0.00 0.04 0.06 -0.06 0.01 0.03 0.05 50 6 0.03 0.05 -0.04 0.00 0.06 -0.05 0.00 0.05 0.01 51 6 0.03 0.01 0.03 0.04 0.04 -0.05 0.01 0.00 0.06 52 6 0.01 0.02 -0.03 -0.05 0.01 0.01 -0.01 0.03 -0.02 53 1 0.04 0.07 -0.06 0.01 0.08 -0.07 -0.01 0.07 0.00 54 6 0.00 -0.02 0.04 -0.01 0.00 0.00 0.01 -0.02 0.04 55 1 0.03 0.00 0.04 0.07 0.05 -0.07 0.03 0.00 0.08 56 6 -0.01 -0.01 0.02 -0.06 -0.02 0.05 0.00 0.00 0.00 57 1 0.00 0.03 -0.05 -0.08 0.00 0.03 -0.01 0.04 -0.06 58 1 -0.01 -0.04 0.07 -0.01 -0.03 0.02 0.01 -0.04 0.05 59 1 -0.03 -0.03 0.03 -0.11 -0.06 0.11 -0.01 -0.02 -0.02 60 6 0.02 -0.01 -0.03 0.00 0.00 0.02 -0.03 0.04 0.02 61 6 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.05 -0.01 62 6 -0.03 0.03 -0.04 0.08 0.07 0.15 -0.03 0.02 0.00 63 1 -0.02 0.01 -0.11 0.07 0.07 0.20 -0.03 0.02 0.00 64 1 -0.08 0.09 -0.04 0.16 0.15 0.12 -0.04 -0.01 0.00 65 1 0.00 0.02 0.02 0.05 0.06 0.23 -0.03 0.02 -0.03 66 6 0.08 -0.09 -0.03 -0.12 -0.11 0.07 -0.03 0.09 0.01 67 1 0.11 -0.14 -0.02 -0.16 -0.18 -0.03 -0.04 0.13 0.02 68 1 0.10 -0.08 -0.10 -0.13 -0.11 0.10 -0.04 0.08 0.03 69 1 0.06 -0.10 0.03 -0.15 -0.12 0.16 -0.01 0.09 -0.03 70 6 0.00 -0.01 0.08 0.03 0.03 -0.07 -0.03 0.04 0.00 71 1 0.03 -0.10 0.07 -0.03 0.03 -0.13 -0.03 0.07 0.01 72 1 -0.02 -0.03 0.19 0.04 0.02 -0.04 -0.02 0.05 -0.02 73 1 -0.04 0.10 0.08 0.11 0.04 -0.09 -0.03 0.02 0.00 74 6 -0.02 0.03 0.00 -0.06 0.07 -0.11 0.00 -0.03 -0.02 75 1 -0.01 0.04 -0.02 -0.03 0.06 -0.21 0.01 -0.03 -0.05 76 1 -0.03 0.04 0.00 -0.06 0.06 -0.07 0.00 -0.04 -0.01 77 1 -0.03 0.04 0.00 -0.14 0.14 -0.11 -0.02 -0.01 -0.02 78 6 -0.01 -0.02 0.00 0.11 0.03 -0.04 0.03 -0.07 -0.01 79 1 -0.02 -0.03 -0.01 0.16 -0.01 0.04 0.03 -0.10 -0.01 80 1 -0.02 -0.03 0.02 0.10 0.04 -0.06 0.00 -0.07 0.00 81 1 -0.01 -0.03 -0.01 0.17 0.06 -0.10 0.05 -0.06 -0.02 82 6 0.01 0.00 -0.04 0.00 0.02 0.00 0.04 -0.06 -0.03 83 1 -0.01 0.04 -0.04 -0.05 0.01 0.01 0.00 -0.03 -0.04 84 1 0.03 -0.03 -0.03 0.03 0.01 0.05 0.06 -0.10 -0.01 85 1 0.03 0.01 -0.08 0.03 0.03 -0.04 0.07 -0.04 -0.08 86 1 0.01 0.07 0.02 -0.04 0.05 0.02 0.02 0.09 0.02 87 1 0.02 0.05 0.05 -0.06 -0.02 0.13 0.01 0.07 0.06 22 23 24 A A A Frequencies -- 157.1728 165.7868 174.0441 Red. masses -- 4.5580 4.8774 4.9757 Frc consts -- 0.0663 0.0790 0.0888 IR Inten -- 0.7139 0.3411 10.6795 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 -0.03 0.06 0.01 0.00 0.00 -0.03 2 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.01 0.06 0.04 0.01 0.07 -0.12 -0.02 0.17 4 8 0.00 0.04 -0.11 -0.06 -0.03 -0.03 0.02 0.02 0.04 5 7 0.05 0.01 -0.04 -0.02 0.07 0.01 -0.04 -0.01 -0.01 6 7 0.02 0.00 -0.02 -0.05 0.05 -0.01 0.04 -0.01 -0.09 7 6 -0.01 0.00 0.04 0.07 0.00 0.04 -0.09 -0.04 0.12 8 6 -0.02 0.00 0.03 0.07 -0.01 0.03 -0.07 -0.04 0.10 9 6 0.00 0.01 -0.01 0.04 0.01 0.06 0.01 -0.05 -0.02 10 1 0.00 0.01 -0.02 0.02 0.01 0.07 0.05 -0.04 -0.08 11 6 0.03 0.02 -0.04 0.04 0.01 0.08 0.05 -0.05 -0.09 12 6 0.05 0.02 -0.04 0.06 0.01 0.05 0.00 -0.05 -0.01 13 1 0.08 0.03 -0.08 0.06 0.01 0.06 0.02 -0.05 -0.05 14 6 0.03 0.01 0.00 0.07 0.01 0.04 -0.08 -0.04 0.10 15 6 0.05 0.00 -0.04 0.02 0.02 0.02 -0.09 -0.03 0.08 16 1 0.08 0.00 -0.08 0.00 -0.02 0.00 -0.13 -0.04 0.12 17 6 0.05 0.01 -0.05 -0.03 0.08 0.00 0.01 -0.01 -0.06 18 1 0.04 0.02 -0.05 -0.01 0.07 0.00 0.02 -0.06 -0.07 19 6 0.03 -0.01 -0.01 -0.02 0.09 -0.03 0.04 0.04 -0.06 20 1 0.03 0.02 -0.02 0.00 0.10 -0.05 0.07 0.11 -0.10 21 1 0.05 -0.07 -0.02 -0.05 0.09 -0.05 0.00 -0.01 -0.10 22 6 -0.02 0.00 0.06 0.00 0.10 -0.01 0.05 0.05 0.06 23 1 -0.08 0.06 0.04 0.03 0.10 0.01 0.06 0.12 0.08 24 1 -0.04 -0.04 0.13 0.00 0.10 -0.04 0.05 0.05 0.09 25 6 0.03 -0.02 0.03 -0.04 0.07 0.03 0.05 -0.04 0.09 26 1 0.00 -0.01 0.05 -0.05 0.08 0.05 0.02 -0.03 0.19 27 1 0.08 -0.05 0.06 -0.07 0.05 0.00 0.08 -0.14 0.09 28 6 0.04 0.01 -0.05 -0.04 0.07 0.05 0.06 -0.02 -0.02 29 1 0.09 0.01 -0.08 -0.06 0.05 0.07 0.10 -0.08 -0.02 30 1 0.00 0.01 -0.08 -0.02 0.10 0.07 0.02 0.02 -0.03 31 6 0.04 0.01 -0.04 -0.04 0.07 0.01 0.04 -0.02 -0.07 32 1 0.02 0.02 -0.05 -0.04 0.05 0.00 0.05 -0.03 -0.07 33 6 0.02 0.01 -0.04 -0.03 0.00 -0.03 0.03 0.01 0.02 34 1 0.02 0.01 -0.07 0.01 0.00 -0.04 0.01 0.01 0.07 35 6 0.02 0.01 -0.03 -0.06 -0.04 -0.03 0.03 0.02 0.06 36 6 0.00 0.00 0.07 -0.07 -0.05 0.02 0.03 0.03 0.07 37 1 -0.02 -0.01 0.14 -0.08 -0.05 0.05 0.02 0.02 0.11 38 6 -0.01 0.00 0.09 -0.07 -0.04 0.04 0.04 0.03 0.00 39 6 0.00 0.01 -0.01 -0.06 -0.03 -0.02 0.04 0.04 -0.05 40 1 0.00 0.01 0.01 -0.05 -0.02 -0.01 0.05 0.04 -0.11 41 6 0.02 0.02 -0.09 -0.04 -0.05 -0.06 0.03 0.04 -0.01 42 6 0.01 0.02 -0.09 -0.05 -0.05 -0.05 0.03 0.03 0.03 43 8 -0.12 0.01 -0.02 -0.06 0.10 0.00 0.00 0.10 -0.03 44 1 -0.02 -0.01 0.18 -0.08 -0.05 0.09 0.05 0.03 -0.01 45 1 0.05 0.03 -0.08 0.02 0.01 0.10 0.13 -0.05 -0.21 46 6 -0.03 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.05 47 6 -0.09 -0.07 0.10 0.03 0.01 -0.05 0.02 -0.02 -0.07 48 1 -0.09 -0.07 0.09 0.04 0.01 -0.05 0.01 -0.05 -0.01 49 6 -0.12 -0.09 0.16 0.03 0.01 -0.06 0.03 -0.01 -0.09 50 6 -0.07 -0.07 0.11 0.03 0.00 -0.04 0.03 -0.02 -0.05 51 6 -0.13 -0.07 0.15 0.03 0.02 -0.06 0.02 0.02 -0.10 52 6 0.04 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.03 0.04 53 1 -0.08 -0.10 0.15 0.04 0.00 -0.06 0.04 -0.04 -0.05 54 6 -0.04 0.01 0.02 0.00 0.01 -0.01 0.00 0.03 -0.04 55 1 -0.19 -0.09 0.20 0.03 0.03 -0.09 0.02 0.04 -0.15 56 6 0.07 0.06 -0.10 -0.02 -0.01 0.04 -0.02 0.00 0.05 57 1 0.11 0.04 -0.10 -0.01 -0.02 0.05 -0.01 -0.05 0.11 58 1 -0.03 0.05 -0.01 -0.01 0.02 0.00 -0.01 0.05 -0.04 59 1 0.17 0.14 -0.24 -0.05 -0.02 0.09 -0.05 -0.01 0.13 60 6 0.03 0.01 -0.03 0.04 -0.06 -0.02 -0.01 0.05 -0.01 61 6 -0.01 0.00 0.00 0.03 -0.09 -0.02 -0.04 -0.05 0.03 62 6 0.04 0.09 0.05 0.09 -0.08 0.01 -0.04 0.08 -0.02 63 1 0.04 0.07 0.02 0.07 -0.12 0.01 -0.03 0.08 -0.05 64 1 0.05 0.20 0.03 0.09 -0.04 0.00 -0.06 0.10 -0.01 65 1 0.05 0.08 0.15 0.13 -0.09 0.04 -0.04 0.08 0.01 66 6 0.00 -0.11 0.00 0.05 -0.18 0.00 0.00 0.05 -0.01 67 1 0.00 -0.19 -0.05 0.02 -0.20 -0.04 0.01 0.04 -0.01 68 1 0.00 -0.12 -0.02 0.03 -0.24 -0.03 0.01 0.07 -0.01 69 1 -0.03 -0.13 0.11 0.09 -0.20 0.09 -0.02 0.05 -0.01 70 6 0.04 0.04 -0.01 0.09 0.02 0.00 -0.03 0.02 0.03 71 1 0.03 0.02 -0.03 0.06 0.05 -0.02 -0.01 -0.03 0.03 72 1 0.05 0.03 0.04 0.15 0.01 0.03 -0.06 0.01 0.06 73 1 0.04 0.08 -0.02 0.09 0.07 -0.01 -0.04 0.04 0.03 74 6 -0.03 0.03 -0.04 0.05 -0.15 -0.01 -0.10 0.03 -0.04 75 1 -0.02 0.02 -0.10 0.01 -0.20 -0.03 -0.06 0.02 -0.16 76 1 -0.03 0.02 -0.01 0.10 -0.17 0.01 -0.09 0.02 0.02 77 1 -0.08 0.07 -0.04 0.04 -0.11 -0.02 -0.18 0.12 -0.03 78 6 0.05 -0.02 -0.01 0.06 -0.15 -0.02 0.05 -0.13 0.03 79 1 0.09 -0.06 0.03 0.06 -0.14 -0.01 0.10 -0.19 0.08 80 1 0.03 -0.01 -0.01 0.08 -0.16 0.01 0.04 -0.13 0.06 81 1 0.09 0.00 -0.05 0.05 -0.17 -0.05 0.10 -0.12 -0.07 82 6 -0.01 0.00 -0.01 -0.05 -0.06 -0.07 -0.02 -0.04 -0.02 83 1 -0.02 0.01 -0.01 -0.06 -0.02 -0.07 -0.02 -0.01 -0.02 84 1 0.00 0.00 0.00 -0.05 -0.04 -0.07 -0.01 -0.08 -0.03 85 1 0.00 0.00 -0.03 -0.07 -0.11 -0.10 -0.01 -0.04 -0.05 86 1 0.01 -0.03 0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.06 87 1 0.00 0.01 -0.07 0.03 0.04 -0.04 0.02 0.02 -0.05 25 26 27 A A A Frequencies -- 192.1781 217.5284 231.8210 Red. masses -- 3.5105 4.5741 3.1571 Frc consts -- 0.0764 0.1275 0.1000 IR Inten -- 0.7393 6.8234 3.0273 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 -0.02 0.06 0.03 0.00 -0.02 0.00 0.05 0.04 2 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.02 0.02 0.00 -0.02 -0.07 0.04 0.01 4 8 -0.04 0.00 0.00 0.01 -0.02 -0.02 0.02 0.00 0.13 5 7 0.03 0.00 -0.06 -0.04 0.04 0.01 -0.08 -0.01 0.03 6 7 -0.01 -0.03 0.00 -0.03 0.02 -0.02 0.03 0.03 -0.06 7 6 0.01 0.00 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.04 8 6 0.04 0.00 -0.08 0.00 -0.01 0.05 0.01 -0.02 -0.04 9 6 0.02 -0.01 -0.04 0.01 -0.01 0.04 -0.02 -0.05 0.03 10 1 0.04 -0.01 -0.07 -0.01 -0.01 0.06 -0.03 -0.05 0.08 11 6 -0.05 -0.01 0.06 0.04 -0.01 -0.02 -0.05 -0.07 0.03 12 6 -0.06 -0.01 0.06 0.04 -0.01 -0.03 -0.02 -0.06 -0.06 13 1 -0.11 -0.01 0.12 0.06 -0.02 -0.07 -0.03 -0.08 -0.08 14 6 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.08 15 6 0.02 0.00 -0.05 -0.02 0.02 0.00 -0.02 -0.01 -0.06 16 1 0.04 0.01 -0.07 -0.02 0.00 -0.01 0.01 -0.01 -0.11 17 6 0.06 0.00 -0.10 -0.02 0.05 -0.05 -0.05 0.00 0.00 18 1 0.07 -0.02 -0.09 0.00 0.00 -0.04 -0.07 -0.03 -0.02 19 6 0.06 0.02 -0.08 -0.01 0.09 -0.10 -0.04 0.05 0.01 20 1 0.10 0.12 -0.14 0.07 0.16 -0.17 -0.06 0.03 0.03 21 1 0.04 -0.11 -0.14 -0.07 0.02 -0.18 -0.04 0.11 0.03 22 6 -0.01 0.04 0.12 -0.05 0.11 0.04 0.03 0.04 -0.04 23 1 -0.13 0.20 0.10 -0.10 0.22 0.04 0.13 -0.01 0.00 24 1 -0.05 -0.02 0.28 -0.07 0.07 0.12 0.06 0.09 -0.14 25 6 0.09 -0.03 0.08 -0.02 0.04 0.05 -0.05 0.01 0.02 26 1 0.05 -0.02 0.14 -0.04 0.05 0.11 -0.05 0.01 0.09 27 1 0.20 -0.11 0.14 0.03 -0.03 0.06 -0.09 -0.05 -0.02 28 6 0.10 -0.02 -0.12 0.00 0.05 -0.07 -0.04 0.02 0.04 29 1 0.22 -0.03 -0.18 0.07 0.05 -0.11 -0.07 -0.02 0.07 30 1 -0.01 -0.03 -0.20 -0.07 0.05 -0.12 -0.02 0.08 0.07 31 6 0.03 0.00 -0.09 -0.02 0.05 -0.05 0.00 0.01 -0.03 32 1 -0.02 0.06 -0.11 -0.03 0.08 -0.05 0.04 -0.03 -0.01 33 6 -0.02 -0.02 -0.03 -0.03 0.00 0.05 0.04 0.02 -0.07 34 1 -0.03 -0.02 -0.10 -0.01 0.00 0.07 0.04 0.02 -0.10 35 6 -0.03 -0.01 0.01 -0.04 -0.02 0.07 0.05 0.02 -0.01 36 6 -0.05 0.01 0.04 -0.03 -0.01 0.01 0.06 -0.01 0.04 37 1 -0.07 0.01 0.06 -0.03 -0.01 0.01 0.07 -0.01 0.06 38 6 -0.04 0.02 0.02 -0.01 0.01 -0.07 0.05 -0.02 0.06 39 6 -0.03 0.03 -0.03 -0.01 0.00 -0.03 0.05 -0.01 -0.02 40 1 -0.02 0.04 -0.06 0.01 0.01 -0.08 0.05 -0.02 -0.03 41 6 -0.03 0.02 -0.03 -0.02 -0.02 0.06 0.05 0.01 -0.04 42 6 -0.04 0.00 -0.01 -0.02 -0.02 0.04 0.04 0.01 0.02 43 8 0.01 -0.07 0.08 0.28 -0.17 0.04 0.11 0.00 0.06 44 1 -0.05 0.02 0.04 0.00 0.03 -0.16 0.04 -0.04 0.12 45 1 -0.08 -0.01 0.12 0.06 -0.02 -0.05 -0.07 -0.09 0.08 46 6 -0.03 -0.02 0.08 0.04 -0.05 -0.05 0.01 -0.02 -0.02 47 6 0.01 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.02 48 1 0.01 0.00 0.02 -0.08 0.02 -0.02 -0.01 0.01 -0.03 49 6 0.04 0.03 -0.04 -0.06 0.01 0.07 -0.03 -0.01 0.02 50 6 0.03 0.02 -0.03 -0.08 0.01 0.07 -0.03 -0.02 0.03 51 6 0.05 0.02 -0.05 -0.06 -0.01 0.08 -0.04 -0.01 0.03 52 6 -0.01 0.00 0.01 -0.05 0.02 -0.01 0.00 0.00 0.00 53 1 0.03 0.04 -0.05 -0.12 0.01 0.11 -0.03 -0.02 0.04 54 6 0.02 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 55 1 0.07 0.03 -0.06 -0.06 -0.02 0.11 -0.05 -0.02 0.04 56 6 -0.02 -0.03 0.04 -0.01 0.02 -0.07 0.01 0.01 -0.03 57 1 -0.03 -0.01 0.03 -0.06 0.03 -0.04 0.01 0.01 -0.02 58 1 0.02 -0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.01 59 1 -0.06 -0.05 0.09 0.03 0.04 -0.16 0.04 0.03 -0.07 60 6 -0.01 0.02 -0.02 -0.01 -0.02 0.03 0.02 0.00 -0.03 61 6 0.03 0.01 -0.03 0.00 -0.03 0.02 0.01 -0.02 -0.03 62 6 -0.01 0.04 0.00 0.00 -0.08 0.01 -0.01 0.07 -0.01 63 1 -0.02 -0.01 -0.05 0.02 0.02 0.14 -0.04 -0.10 -0.22 64 1 -0.04 0.13 0.00 0.09 -0.27 0.01 -0.16 0.35 -0.01 65 1 0.04 0.03 0.08 -0.10 -0.05 -0.16 0.17 0.02 0.23 66 6 -0.01 -0.02 -0.01 -0.01 0.04 0.02 0.01 -0.04 -0.02 67 1 0.00 -0.04 -0.02 -0.05 0.15 0.04 0.08 -0.18 -0.04 68 1 0.00 -0.02 -0.03 -0.05 -0.02 0.07 0.07 0.08 -0.06 69 1 -0.01 -0.02 0.02 0.08 0.05 -0.04 -0.13 -0.04 0.04 70 6 0.00 0.05 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.01 71 1 0.00 0.04 0.01 -0.02 -0.03 -0.03 0.03 -0.02 0.04 72 1 0.01 0.04 0.03 -0.01 -0.01 0.04 -0.02 -0.03 -0.06 73 1 -0.02 0.07 0.01 0.03 0.02 -0.01 -0.04 -0.09 0.01 74 6 0.06 -0.06 0.01 -0.01 -0.01 0.01 0.02 -0.06 -0.02 75 1 0.05 -0.02 0.13 -0.03 -0.09 -0.10 0.06 0.07 0.17 76 1 0.05 -0.03 -0.08 0.05 -0.05 0.11 -0.06 0.01 -0.20 77 1 0.13 -0.17 0.01 -0.05 0.12 0.00 0.10 -0.28 -0.01 78 6 -0.03 0.07 -0.03 0.04 -0.07 0.02 -0.04 0.02 -0.03 79 1 -0.06 0.13 -0.06 0.06 -0.12 0.04 -0.07 0.08 -0.06 80 1 0.00 0.07 -0.06 0.01 -0.06 0.04 0.00 0.01 -0.06 81 1 -0.07 0.05 0.03 0.08 -0.05 -0.02 -0.09 -0.01 0.02 82 6 0.01 0.00 0.03 0.00 -0.02 -0.02 0.02 -0.03 -0.01 83 1 0.03 -0.06 0.03 0.00 0.02 -0.03 -0.03 -0.05 0.00 84 1 0.00 0.04 0.03 0.00 -0.03 -0.03 0.05 -0.05 0.04 85 1 0.00 0.00 0.07 0.00 -0.03 -0.04 0.05 -0.01 -0.04 86 1 -0.06 -0.01 0.07 0.10 -0.06 -0.03 0.01 -0.05 0.00 87 1 -0.05 -0.04 0.13 -0.04 -0.15 -0.05 0.00 -0.04 -0.04 28 29 30 A A A Frequencies -- 249.1123 252.5463 258.2597 Red. masses -- 1.7805 3.9144 2.7374 Frc consts -- 0.0651 0.1471 0.1076 IR Inten -- 1.3968 11.4369 4.4586 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.03 -0.02 0.02 -0.01 -0.03 -0.01 -0.04 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.07 -0.03 -0.02 -0.09 -0.01 0.19 0.06 0.00 -0.02 4 8 0.01 -0.05 0.06 -0.01 -0.06 0.00 0.01 -0.08 0.11 5 7 0.01 0.01 0.02 0.10 0.01 -0.12 -0.02 0.01 0.01 6 7 -0.02 -0.01 0.01 -0.01 -0.03 -0.07 -0.02 -0.04 -0.07 7 6 0.02 0.00 0.02 -0.02 0.01 0.07 0.03 0.03 0.00 8 6 -0.01 0.00 0.03 0.04 0.03 -0.02 0.03 0.05 0.01 9 6 -0.01 0.02 0.02 0.05 0.05 -0.06 0.02 0.05 0.02 10 1 -0.04 0.02 0.03 0.10 0.05 -0.16 0.00 0.06 0.03 11 6 0.04 0.04 -0.02 -0.01 0.05 0.06 0.02 0.05 0.01 12 6 0.05 0.04 0.00 -0.02 0.05 0.09 0.02 0.04 0.01 13 1 0.07 0.05 -0.01 -0.04 0.06 0.15 0.03 0.05 0.01 14 6 0.03 0.01 0.04 0.02 0.02 0.03 0.02 0.03 0.01 15 6 0.00 0.01 0.06 0.08 0.02 -0.08 -0.01 0.02 0.01 16 1 -0.03 0.00 0.09 0.10 0.01 -0.12 -0.02 0.01 0.01 17 6 0.01 0.01 0.01 0.02 0.01 -0.06 -0.04 0.00 -0.01 18 1 0.02 0.00 0.02 -0.04 0.11 -0.08 -0.06 0.00 -0.03 19 6 0.01 0.00 -0.03 -0.02 -0.04 0.10 -0.04 0.01 0.01 20 1 0.05 0.02 -0.06 -0.17 -0.08 0.20 -0.07 0.01 0.02 21 1 -0.03 -0.02 -0.06 0.12 0.00 0.22 -0.03 0.05 0.03 22 6 -0.02 0.01 0.01 0.02 -0.05 -0.01 0.02 0.00 -0.02 23 1 -0.05 0.04 0.00 0.03 -0.15 -0.04 0.06 -0.04 -0.01 24 1 -0.03 -0.01 0.05 0.04 -0.02 -0.05 0.04 0.05 -0.07 25 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.01 -0.02 0.00 26 1 0.00 0.00 0.00 0.10 -0.01 -0.14 0.00 -0.02 0.03 27 1 0.02 0.00 0.01 -0.02 0.13 -0.05 -0.03 -0.04 -0.02 28 6 0.01 0.01 -0.03 -0.01 -0.04 0.09 -0.01 -0.03 0.01 29 1 0.03 0.03 -0.05 -0.12 -0.11 0.18 -0.02 -0.06 0.03 30 1 -0.02 -0.02 -0.05 0.11 0.01 0.19 0.00 -0.01 0.03 31 6 -0.01 0.01 0.01 -0.01 -0.04 -0.04 -0.02 -0.03 -0.03 32 1 -0.01 0.03 0.01 -0.04 -0.11 -0.07 0.00 -0.05 -0.02 33 6 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 -0.02 -0.04 -0.11 34 1 -0.02 -0.01 -0.02 -0.03 -0.02 0.07 -0.02 -0.04 -0.16 35 6 -0.03 -0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.03 -0.03 36 6 -0.03 0.01 -0.02 -0.07 0.00 0.02 -0.05 -0.01 0.05 37 1 -0.05 0.01 -0.04 -0.09 0.00 0.03 -0.08 -0.01 0.09 38 6 -0.03 0.02 0.01 -0.05 0.02 -0.03 -0.03 0.02 0.06 39 6 -0.01 0.01 0.02 -0.03 0.03 -0.03 0.03 0.03 -0.05 40 1 -0.01 0.03 0.03 -0.02 0.04 -0.06 0.05 0.05 -0.10 41 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.05 0.01 -0.04 42 6 -0.01 -0.01 0.02 -0.03 -0.02 0.01 0.01 -0.03 0.02 43 8 -0.02 -0.01 -0.03 0.13 0.04 0.00 -0.01 -0.04 0.00 44 1 -0.04 0.03 0.02 -0.05 0.04 -0.07 -0.05 0.05 0.12 45 1 0.05 0.06 -0.07 -0.04 0.06 0.10 0.02 0.04 0.02 46 6 0.04 -0.04 -0.03 0.04 -0.02 -0.07 -0.01 0.02 0.02 47 6 0.01 0.01 -0.01 0.01 0.00 -0.04 0.00 0.00 0.01 48 1 -0.02 0.03 -0.04 -0.04 -0.02 0.00 0.01 0.00 0.02 49 6 0.01 0.03 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 50 6 -0.01 0.04 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 51 6 0.02 0.01 0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 52 6 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 53 1 -0.02 0.05 0.01 -0.03 -0.03 0.03 0.00 0.00 -0.01 54 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 55 1 0.04 0.01 0.02 -0.05 -0.01 0.03 0.00 0.00 -0.01 56 6 -0.01 -0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 57 1 -0.04 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 58 1 0.02 -0.03 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 59 1 -0.02 -0.03 -0.02 0.03 0.04 -0.07 0.00 0.00 0.01 60 6 -0.01 0.00 -0.02 -0.03 0.01 0.01 0.01 0.02 -0.03 61 6 -0.01 0.00 0.02 0.03 0.02 -0.02 0.02 0.03 0.02 62 6 -0.03 0.01 -0.02 -0.02 -0.02 0.01 -0.02 0.11 0.01 63 1 -0.08 -0.26 -0.30 -0.04 -0.12 -0.07 0.01 0.22 0.11 64 1 -0.26 0.36 -0.01 -0.09 0.07 0.01 0.09 0.05 -0.01 65 1 0.26 -0.04 0.27 0.09 -0.03 0.08 -0.16 0.11 -0.01 66 6 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 0.03 -0.05 67 1 0.04 -0.16 -0.03 -0.04 0.06 0.02 0.11 -0.06 -0.01 68 1 0.04 0.10 -0.04 -0.03 0.04 0.03 0.09 0.13 -0.10 69 1 -0.18 -0.02 0.05 -0.02 0.04 -0.02 -0.08 0.04 -0.04 70 6 -0.01 0.01 -0.01 -0.02 0.03 0.00 -0.05 -0.07 0.01 71 1 0.01 0.11 0.07 -0.02 0.06 0.01 -0.01 -0.16 0.01 72 1 0.03 0.03 -0.14 0.01 0.03 -0.01 -0.13 -0.07 0.07 73 1 -0.08 -0.09 0.02 -0.02 0.03 0.01 -0.05 -0.04 0.01 74 6 -0.03 0.04 -0.01 0.05 -0.03 0.00 0.04 -0.01 0.05 75 1 0.05 0.20 0.13 0.07 0.07 0.17 -0.08 -0.25 -0.18 76 1 -0.15 0.12 -0.20 -0.01 0.02 -0.16 0.23 -0.13 0.32 77 1 -0.01 -0.18 0.00 0.12 -0.23 0.01 -0.01 0.32 0.02 78 6 0.00 -0.02 0.02 0.02 0.02 -0.02 0.06 -0.01 0.01 79 1 0.00 -0.02 0.02 -0.01 0.10 -0.03 0.09 -0.06 0.05 80 1 0.01 -0.03 0.04 0.08 0.00 -0.02 0.05 -0.02 0.03 81 1 -0.01 -0.03 0.01 -0.05 -0.04 0.00 0.10 0.00 -0.05 82 6 0.02 0.00 0.00 -0.02 0.03 0.01 -0.07 0.07 -0.03 83 1 -0.05 0.04 0.00 -0.02 0.01 0.01 0.00 0.10 -0.04 84 1 0.06 -0.05 0.05 -0.04 0.08 0.01 -0.14 0.15 -0.10 85 1 0.07 0.02 -0.08 -0.05 0.00 0.02 -0.17 -0.01 0.03 86 1 0.08 -0.06 0.00 0.07 -0.03 -0.06 -0.03 0.03 0.01 87 1 0.03 -0.06 -0.09 0.03 -0.04 -0.11 -0.02 0.02 0.05 31 32 33 A A A Frequencies -- 264.7911 275.0896 277.0078 Red. masses -- 2.7978 2.8364 3.4067 Frc consts -- 0.1156 0.1265 0.1540 IR Inten -- 8.3967 6.7516 3.5198 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.03 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.02 -0.01 -0.02 0.02 0.05 -0.10 -0.01 0.10 4 8 0.02 -0.02 -0.02 -0.01 -0.01 -0.07 0.01 0.02 -0.09 5 7 0.00 0.02 -0.01 -0.07 -0.03 0.11 -0.02 0.02 -0.02 6 7 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.00 0.06 7 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.04 0.00 0.02 8 6 0.00 0.00 0.00 0.04 0.04 -0.02 0.01 0.00 -0.01 9 6 -0.01 0.00 0.00 -0.04 0.04 0.09 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 -0.10 0.04 0.19 0.00 0.00 -0.02 11 6 0.00 0.02 0.00 0.00 0.03 0.03 -0.02 0.00 0.03 12 6 0.01 0.02 0.00 0.06 0.03 -0.09 -0.01 0.00 -0.01 13 1 0.01 0.02 0.01 0.10 0.03 -0.15 -0.01 -0.01 -0.03 14 6 0.01 0.01 0.01 0.03 0.02 -0.04 -0.01 0.02 -0.02 15 6 0.00 0.01 0.00 -0.05 0.00 0.06 -0.01 0.02 -0.04 16 1 -0.02 0.01 0.02 -0.05 0.01 0.08 0.01 0.02 -0.07 17 6 -0.01 0.03 -0.01 -0.03 -0.05 0.06 0.00 0.03 0.01 18 1 -0.01 0.03 0.00 0.00 -0.11 0.07 0.03 0.04 0.04 19 6 -0.01 0.03 -0.01 0.00 -0.03 -0.05 0.00 0.03 -0.04 20 1 0.00 0.04 -0.02 0.10 -0.01 -0.12 0.05 0.04 -0.07 21 1 -0.02 0.03 -0.02 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 22 6 -0.03 0.04 0.00 0.04 -0.04 0.00 -0.07 0.05 0.00 23 1 -0.05 0.06 -0.01 0.07 -0.02 0.02 -0.15 0.10 -0.02 24 1 -0.04 0.03 0.02 0.05 -0.02 -0.02 -0.10 -0.01 0.08 25 6 -0.02 0.04 -0.01 0.02 -0.10 0.03 -0.03 0.06 -0.03 26 1 -0.01 0.04 -0.02 -0.04 -0.09 0.12 0.00 0.05 -0.07 27 1 -0.02 0.06 -0.01 0.05 -0.22 0.03 -0.02 0.11 -0.01 28 6 -0.02 0.03 0.00 0.05 -0.06 -0.07 -0.03 0.03 -0.01 29 1 -0.03 0.03 0.00 0.13 -0.01 -0.15 -0.03 0.07 -0.03 30 1 -0.01 0.03 0.00 -0.04 -0.11 -0.15 -0.03 -0.01 -0.02 31 6 -0.01 0.02 0.00 0.01 -0.03 0.03 -0.02 0.02 0.04 32 1 -0.01 0.01 0.00 0.05 0.02 0.07 -0.03 0.03 0.03 33 6 -0.01 -0.01 0.03 -0.01 -0.03 0.03 0.00 -0.03 0.08 34 1 0.00 -0.01 0.06 -0.01 -0.03 0.06 0.01 -0.03 0.15 35 6 -0.01 -0.01 0.01 -0.02 -0.03 0.01 0.03 -0.03 -0.01 36 6 0.00 -0.01 -0.01 -0.03 -0.01 0.01 0.05 -0.03 -0.07 37 1 0.00 0.00 -0.03 -0.05 -0.01 0.02 0.06 -0.03 -0.11 38 6 0.01 0.00 -0.02 -0.02 0.00 -0.03 0.05 -0.02 -0.02 39 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.05 -0.04 0.07 40 1 0.01 0.00 0.02 -0.01 0.01 -0.02 0.02 -0.07 0.15 41 6 0.01 -0.01 0.02 -0.02 0.00 0.02 0.05 -0.01 0.02 42 6 0.01 -0.01 0.00 -0.02 -0.02 -0.02 0.03 -0.02 -0.04 43 8 0.05 -0.04 -0.01 0.01 0.09 -0.01 -0.06 -0.04 -0.03 44 1 0.01 0.02 -0.05 -0.02 0.01 -0.05 0.05 -0.01 -0.04 45 1 0.00 0.03 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.05 46 6 -0.12 0.20 0.11 0.01 0.05 -0.04 0.01 -0.09 0.02 47 6 -0.02 -0.03 0.06 0.02 0.01 -0.04 -0.02 -0.01 0.04 48 1 0.10 -0.09 0.19 0.05 0.02 -0.04 -0.09 -0.02 0.05 49 6 -0.03 -0.10 -0.05 -0.01 -0.02 0.00 0.02 0.04 0.02 50 6 0.04 -0.11 -0.03 -0.01 -0.03 0.01 0.00 0.05 -0.01 51 6 -0.06 -0.04 -0.06 -0.03 -0.01 0.01 0.04 0.03 0.00 52 6 0.08 -0.04 0.04 0.01 -0.01 0.00 -0.03 0.02 -0.01 53 1 0.07 -0.16 -0.04 0.00 -0.04 0.02 -0.01 0.08 -0.01 54 6 -0.03 0.04 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 55 1 -0.12 -0.04 -0.10 -0.04 -0.01 0.01 0.07 0.03 0.01 56 6 0.04 0.03 0.06 0.01 0.01 -0.01 -0.03 -0.02 0.01 57 1 0.14 -0.05 0.09 0.03 0.00 0.00 -0.06 0.02 -0.02 58 1 -0.06 0.12 -0.01 -0.02 0.02 0.01 0.04 -0.04 -0.01 59 1 0.05 0.07 0.11 0.03 0.03 -0.03 -0.06 -0.05 0.02 60 6 0.01 0.00 0.01 -0.01 0.00 0.02 0.06 0.00 0.01 61 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.02 0.00 -0.01 62 6 0.00 0.00 0.01 0.00 0.00 0.03 0.05 0.11 0.07 63 1 -0.03 -0.11 -0.11 0.01 0.02 0.05 0.06 0.14 0.05 64 1 -0.10 0.16 0.01 0.03 -0.03 0.02 0.07 0.23 0.04 65 1 0.12 -0.02 0.14 -0.02 0.00 0.01 0.00 0.09 0.20 66 6 0.00 0.03 0.01 -0.01 0.06 0.01 0.08 0.10 -0.01 67 1 0.03 -0.02 0.02 -0.06 0.17 0.03 0.19 0.00 0.06 68 1 0.03 0.10 0.01 -0.05 -0.01 0.06 0.17 0.28 -0.05 69 1 -0.08 0.04 0.00 0.09 0.06 -0.06 -0.09 0.12 -0.07 70 6 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 -0.12 -0.03 71 1 0.01 0.03 0.04 -0.02 0.00 -0.02 0.07 -0.08 0.05 72 1 0.00 -0.01 -0.10 0.00 0.01 0.04 -0.06 -0.08 -0.20 73 1 -0.02 -0.11 0.01 0.03 0.04 -0.01 -0.01 -0.30 0.00 74 6 0.00 -0.01 -0.01 0.07 -0.05 0.01 0.06 -0.06 0.03 75 1 0.04 0.08 0.11 0.07 0.05 0.24 0.02 -0.07 0.11 76 1 -0.06 0.04 -0.13 0.02 0.01 -0.16 0.09 -0.06 0.00 77 1 0.04 -0.17 0.01 0.18 -0.30 0.02 0.13 -0.10 0.03 78 6 0.00 -0.01 0.00 0.02 0.03 -0.02 0.06 -0.01 -0.01 79 1 0.01 -0.07 -0.01 -0.02 0.20 -0.03 0.06 0.05 0.02 80 1 -0.04 0.00 0.03 0.17 -0.01 -0.05 0.13 -0.03 -0.03 81 1 0.03 0.01 -0.01 -0.11 -0.08 0.00 0.01 -0.06 -0.03 82 6 0.01 -0.01 0.00 -0.04 0.06 -0.04 -0.03 0.01 -0.01 83 1 -0.02 0.00 0.00 -0.19 0.12 -0.04 -0.05 0.02 -0.01 84 1 0.03 -0.02 0.03 0.01 0.06 0.07 -0.03 0.05 0.00 85 1 0.04 0.00 -0.03 -0.01 0.02 -0.18 -0.05 -0.02 -0.02 86 1 -0.28 0.33 -0.03 -0.01 0.04 -0.03 0.08 -0.08 0.03 87 1 -0.11 0.26 0.38 0.04 0.08 -0.05 -0.01 -0.12 -0.04 34 35 36 A A A Frequencies -- 284.3378 296.7573 307.0142 Red. masses -- 1.9438 2.3254 1.5608 Frc consts -- 0.0926 0.1207 0.0867 IR Inten -- 4.8639 9.0071 0.5940 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.04 0.00 0.03 0.00 0.00 0.00 0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.01 0.00 4 8 -0.01 0.01 0.01 0.02 -0.05 0.04 -0.02 -0.03 -0.04 5 7 0.00 -0.02 -0.02 0.01 0.00 0.03 0.00 0.00 0.03 6 7 0.00 -0.01 0.04 -0.03 0.00 0.04 0.00 0.00 0.00 7 6 -0.01 0.03 -0.02 0.02 -0.03 0.00 0.02 -0.01 -0.01 8 6 0.02 0.03 0.02 0.00 -0.03 -0.04 0.00 -0.01 -0.01 9 6 0.03 0.00 0.01 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 10 1 0.06 0.00 0.01 -0.02 -0.03 -0.02 0.01 -0.01 -0.03 11 6 0.01 -0.04 0.00 -0.03 -0.01 0.03 -0.01 0.00 0.02 12 6 -0.04 -0.03 -0.01 0.02 -0.01 0.01 0.01 0.00 0.02 13 1 -0.06 -0.05 -0.01 0.03 0.00 0.02 0.00 0.00 0.03 14 6 -0.04 0.00 -0.02 0.04 -0.02 -0.02 0.03 -0.01 -0.01 15 6 -0.02 0.00 -0.02 0.04 -0.02 0.01 0.03 -0.01 0.00 16 1 -0.01 0.01 -0.02 0.04 -0.02 0.00 0.05 -0.01 -0.03 17 6 0.02 -0.03 0.00 0.00 0.00 0.04 -0.01 0.00 0.01 18 1 0.04 -0.02 0.02 0.05 -0.01 0.07 -0.01 -0.01 0.01 19 6 0.02 -0.04 -0.01 0.01 0.01 -0.05 0.00 0.00 0.00 20 1 0.04 -0.02 -0.02 0.11 0.05 -0.12 0.00 0.00 0.00 21 1 0.01 -0.07 -0.02 -0.06 -0.04 -0.13 -0.01 0.02 0.00 22 6 0.01 -0.04 0.02 -0.03 0.03 0.03 0.01 0.00 -0.01 23 1 -0.03 -0.02 0.01 -0.10 0.09 0.01 0.04 -0.01 0.01 24 1 0.00 -0.05 0.06 -0.05 -0.02 0.11 0.02 0.01 -0.04 25 6 0.04 -0.03 -0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 26 1 0.05 -0.04 -0.04 0.05 0.03 -0.05 -0.04 0.00 0.05 27 1 0.06 0.00 0.01 0.05 0.09 0.02 -0.01 -0.05 0.00 28 6 0.03 -0.05 -0.01 0.01 0.00 -0.02 0.00 0.02 -0.01 29 1 0.04 -0.03 -0.02 0.04 0.04 -0.05 0.02 0.02 -0.02 30 1 0.02 -0.09 -0.02 -0.01 -0.06 -0.05 -0.02 0.02 -0.02 31 6 0.00 -0.03 0.02 -0.03 0.01 0.05 0.01 0.01 0.00 32 1 -0.02 -0.01 0.01 -0.03 0.04 0.06 0.02 0.03 0.01 33 6 -0.01 0.00 0.08 -0.03 -0.01 0.03 0.00 -0.02 -0.01 34 1 -0.01 0.00 0.13 -0.03 -0.01 0.07 0.02 -0.02 -0.02 35 6 -0.01 0.01 0.01 -0.03 -0.01 -0.03 -0.02 -0.04 0.00 36 6 0.01 0.01 -0.06 -0.05 0.02 -0.03 -0.02 -0.05 0.02 37 1 0.02 0.02 -0.12 -0.08 0.03 -0.05 -0.03 -0.05 0.04 38 6 -0.01 0.00 -0.02 -0.04 0.05 0.02 -0.01 -0.04 -0.02 39 6 -0.03 -0.01 0.06 0.00 0.04 0.03 -0.01 -0.03 -0.03 40 1 -0.05 -0.01 0.13 0.01 0.05 0.07 -0.01 -0.03 -0.05 41 6 -0.02 0.00 0.01 0.03 0.01 -0.02 -0.01 -0.02 0.01 42 6 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.04 -0.01 43 8 0.05 0.02 0.01 0.04 0.10 -0.01 0.01 0.04 0.01 44 1 0.00 -0.01 -0.04 -0.06 0.07 0.04 -0.01 -0.03 -0.03 45 1 0.02 -0.07 0.00 -0.06 0.02 0.06 -0.03 0.01 0.03 46 6 0.00 0.03 -0.02 0.01 0.02 -0.04 0.01 0.00 -0.02 47 6 0.02 0.01 -0.02 0.02 0.01 -0.04 0.01 0.01 -0.02 48 1 0.04 0.02 -0.03 0.04 0.02 -0.04 0.01 0.01 -0.03 49 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 50 6 -0.01 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 51 6 -0.02 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 53 1 -0.01 -0.02 0.02 -0.01 -0.04 0.02 0.00 -0.01 0.01 54 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 -0.03 -0.01 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 56 6 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 57 1 0.01 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 58 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 59 1 0.02 0.03 -0.03 0.03 0.03 -0.03 0.01 0.01 -0.01 60 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 61 6 0.01 0.01 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 62 6 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.02 0.04 0.05 63 1 -0.04 -0.16 -0.15 0.03 0.17 0.15 -0.03 -0.15 -0.13 64 1 -0.13 0.18 -0.01 0.13 -0.17 -0.01 -0.12 0.35 0.04 65 1 0.16 -0.04 0.14 -0.17 0.05 -0.16 0.21 0.00 0.32 66 6 0.01 -0.04 -0.01 0.01 -0.03 -0.02 0.03 0.10 -0.01 67 1 0.12 -0.24 -0.01 0.15 -0.29 -0.02 -0.07 0.36 0.05 68 1 0.10 0.12 -0.10 0.13 0.17 -0.11 -0.07 -0.06 0.07 69 1 -0.19 -0.04 0.07 -0.25 -0.04 0.08 0.25 0.11 -0.16 70 6 0.00 0.03 -0.02 -0.02 -0.06 -0.01 0.01 0.00 0.01 71 1 0.04 0.18 0.11 0.01 -0.05 0.03 0.01 0.01 0.01 72 1 0.08 0.05 -0.22 -0.06 -0.04 -0.07 0.01 0.00 -0.01 73 1 -0.09 -0.14 0.03 -0.05 -0.12 0.01 0.01 -0.01 0.01 74 6 0.02 -0.01 0.04 -0.03 0.02 -0.05 -0.03 0.02 -0.03 75 1 -0.06 -0.19 -0.13 -0.05 -0.09 -0.22 -0.05 -0.10 -0.24 76 1 0.15 -0.10 0.23 0.05 -0.04 0.08 0.06 -0.05 0.14 77 1 -0.02 0.23 0.02 -0.11 0.20 -0.06 -0.12 0.26 -0.04 78 6 0.05 -0.04 0.02 -0.09 0.07 -0.03 -0.05 0.02 0.00 79 1 0.10 -0.18 0.05 -0.15 0.16 -0.09 -0.04 -0.10 -0.04 80 1 -0.06 -0.01 0.05 -0.06 0.07 -0.06 -0.19 0.06 0.01 81 1 0.16 0.04 -0.06 -0.17 0.05 0.08 0.04 0.13 0.02 82 6 -0.06 0.04 -0.03 0.05 -0.05 0.04 0.02 -0.03 0.03 83 1 0.07 0.06 -0.04 0.09 -0.12 0.05 0.16 -0.10 0.02 84 1 -0.15 0.11 -0.15 0.05 -0.05 0.04 -0.05 0.01 -0.08 85 1 -0.17 -0.03 0.07 0.07 0.01 0.11 -0.03 -0.01 0.18 86 1 -0.02 0.03 -0.02 0.01 0.02 -0.04 0.01 -0.01 -0.01 87 1 0.01 0.05 0.00 0.04 0.05 -0.06 0.02 0.01 -0.04 37 38 39 A A A Frequencies -- 309.1537 314.0895 325.3541 Red. masses -- 1.8754 2.6975 2.1975 Frc consts -- 0.1056 0.1568 0.1371 IR Inten -- 5.6347 1.1064 1.4848 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.02 0.00 0.00 0.06 0.04 0.00 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.03 -0.05 0.07 0.04 -0.09 -0.05 0.00 -0.04 4 8 0.00 -0.05 0.07 -0.02 0.02 -0.09 -0.02 -0.03 0.00 5 7 0.02 0.00 -0.03 0.03 -0.01 -0.04 0.02 0.01 0.04 6 7 -0.01 0.00 0.06 -0.03 -0.01 0.00 0.01 0.02 0.02 7 6 -0.03 0.01 -0.02 0.01 0.01 0.01 -0.04 -0.02 -0.04 8 6 -0.02 -0.01 0.01 -0.01 0.00 0.04 -0.04 -0.04 -0.02 9 6 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.06 0.02 -0.05 10 1 0.00 -0.01 -0.01 0.03 -0.01 0.01 -0.10 0.03 -0.08 11 6 0.00 -0.02 -0.03 0.04 -0.03 -0.05 -0.06 0.07 -0.03 12 6 -0.04 -0.01 -0.01 -0.01 -0.03 0.02 -0.05 0.07 -0.02 13 1 -0.05 -0.02 -0.01 -0.02 -0.03 0.02 -0.04 0.09 0.00 14 6 -0.04 0.00 0.00 -0.03 -0.02 0.04 -0.02 0.02 -0.03 15 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.03 0.01 0.01 16 1 -0.02 0.02 0.03 0.00 -0.02 0.01 0.05 0.04 0.01 17 6 0.03 0.00 0.01 0.00 -0.01 -0.06 0.03 0.00 0.04 18 1 0.08 0.03 0.05 -0.02 0.00 -0.07 0.03 0.00 0.04 19 6 0.03 -0.02 -0.04 -0.01 -0.02 0.02 0.03 -0.02 0.02 20 1 0.10 0.01 -0.08 -0.08 -0.01 0.06 0.04 -0.04 0.02 21 1 -0.01 -0.10 -0.09 0.05 -0.02 0.07 0.03 -0.01 0.02 22 6 -0.06 -0.01 0.04 0.02 -0.02 0.02 0.02 -0.03 -0.01 23 1 -0.19 0.07 -0.02 0.02 -0.05 0.01 0.07 -0.05 0.01 24 1 -0.10 -0.08 0.17 0.03 0.00 0.01 0.03 -0.03 -0.06 25 6 0.03 0.05 -0.04 0.03 0.00 0.00 -0.02 -0.02 0.01 26 1 0.11 0.03 -0.18 0.05 -0.01 -0.03 -0.08 -0.01 0.06 27 1 0.05 0.21 0.00 0.02 0.04 0.01 -0.02 -0.09 0.00 28 6 0.00 -0.02 0.03 0.01 -0.03 0.03 0.01 0.04 -0.02 29 1 -0.03 0.00 0.04 -0.03 -0.09 0.08 0.04 0.07 -0.04 30 1 0.05 -0.06 0.05 0.06 0.01 0.08 -0.03 0.04 -0.05 31 6 -0.02 -0.01 0.06 -0.02 -0.02 -0.05 0.03 0.03 0.02 32 1 -0.05 -0.02 0.04 -0.06 -0.03 -0.08 0.04 0.06 0.04 33 6 -0.01 -0.01 0.00 -0.02 -0.03 -0.04 0.01 0.01 -0.04 34 1 0.00 -0.01 0.00 0.00 -0.03 -0.11 0.03 0.01 -0.08 35 6 -0.01 -0.02 -0.05 -0.04 -0.04 0.02 -0.02 -0.02 -0.01 36 6 -0.02 -0.01 -0.03 -0.06 -0.02 0.03 -0.03 -0.01 0.03 37 1 -0.02 -0.01 -0.03 -0.09 -0.02 0.06 -0.06 -0.02 0.07 38 6 -0.02 -0.01 0.05 -0.03 0.02 -0.03 -0.02 0.01 0.00 39 6 0.01 0.00 0.01 0.00 0.01 -0.04 -0.01 0.02 -0.05 40 1 0.01 0.00 0.03 0.02 0.02 -0.08 0.00 0.02 -0.09 41 6 0.02 0.00 -0.04 0.01 -0.02 0.02 -0.01 0.00 0.00 42 6 0.01 -0.02 -0.02 -0.01 -0.04 -0.01 -0.02 -0.02 0.00 43 8 0.03 0.04 0.00 0.00 0.02 0.04 0.01 0.03 -0.01 44 1 -0.04 0.00 0.11 -0.04 0.05 -0.07 -0.03 0.01 0.01 45 1 0.02 -0.03 -0.05 0.08 -0.04 -0.10 -0.07 0.09 -0.02 46 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 47 6 0.02 0.02 -0.03 0.02 0.02 -0.03 0.01 0.01 -0.01 48 1 0.05 0.03 -0.05 0.06 0.05 -0.09 0.01 0.01 -0.02 49 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 6 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 51 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.01 54 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 55 1 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 56 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 57 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 58 1 -0.01 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 59 1 0.02 0.02 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.02 60 6 0.00 0.00 -0.02 0.05 -0.02 0.03 0.00 0.01 0.01 61 6 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.05 0.01 62 6 -0.01 0.07 0.01 0.05 0.02 0.06 0.02 -0.02 0.02 63 1 0.00 0.10 0.02 0.07 0.10 0.13 0.02 0.02 0.10 64 1 0.02 0.09 -0.01 0.14 -0.04 0.05 0.09 -0.11 0.01 65 1 -0.06 0.06 0.05 -0.05 0.03 0.03 -0.03 -0.01 -0.06 66 6 0.02 0.00 -0.03 0.05 0.09 0.01 0.00 0.05 0.00 67 1 -0.16 0.33 -0.03 0.20 -0.09 0.08 0.12 -0.13 0.03 68 1 -0.15 -0.29 0.06 0.18 0.34 -0.03 0.11 0.25 -0.05 69 1 0.37 0.00 -0.12 -0.21 0.11 -0.03 -0.22 0.06 0.01 70 6 -0.02 -0.02 0.00 0.02 -0.12 -0.01 -0.01 0.01 0.02 71 1 -0.04 -0.18 -0.11 0.05 -0.10 0.04 0.01 0.02 0.05 72 1 -0.09 -0.05 0.20 -0.06 -0.09 -0.14 0.00 0.01 0.00 73 1 0.06 0.14 -0.04 0.01 -0.25 0.01 -0.04 -0.01 0.03 74 6 0.00 -0.01 0.03 -0.06 0.03 -0.03 0.03 -0.04 0.08 75 1 0.03 0.09 0.14 0.02 0.16 0.06 0.02 0.02 0.21 76 1 -0.08 0.04 -0.05 -0.16 0.10 -0.19 -0.03 -0.01 0.04 77 1 0.06 -0.13 0.03 -0.07 -0.15 -0.02 0.15 -0.13 0.08 78 6 0.05 -0.04 0.01 -0.03 -0.04 0.02 0.09 -0.06 0.00 79 1 0.07 -0.03 0.05 -0.07 0.11 0.00 0.23 -0.36 0.10 80 1 0.09 -0.05 0.01 0.12 -0.08 0.01 -0.16 0.03 0.01 81 1 0.05 -0.06 -0.04 -0.15 -0.15 0.03 0.36 0.17 -0.13 82 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.08 -0.09 0.04 83 1 -0.08 0.02 0.00 -0.18 0.05 0.00 0.11 -0.13 0.04 84 1 0.03 -0.04 0.05 0.07 -0.07 0.12 0.08 -0.13 0.03 85 1 0.03 -0.01 -0.08 0.06 0.01 -0.17 0.11 -0.03 0.08 86 1 -0.01 0.02 -0.01 -0.03 -0.03 0.03 0.01 0.00 -0.01 87 1 0.02 0.04 -0.01 0.01 0.02 -0.01 0.02 0.01 -0.02 40 41 42 A A A Frequencies -- 333.2398 335.2751 343.6420 Red. masses -- 2.2272 2.0657 2.2891 Frc consts -- 0.1457 0.1368 0.1593 IR Inten -- 0.1450 0.5746 1.1546 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 0.00 0.03 0.00 0.01 0.00 -0.03 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.02 4 8 0.01 0.01 0.02 0.04 0.02 -0.05 -0.02 -0.04 0.02 5 7 -0.03 0.01 0.03 -0.04 -0.01 0.03 -0.02 -0.01 0.04 6 7 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.02 0.03 7 6 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 8 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 9 6 0.04 0.02 -0.08 0.04 -0.01 -0.03 0.06 -0.03 -0.06 10 1 0.08 0.02 -0.18 0.09 -0.01 -0.07 0.12 -0.03 -0.13 11 6 -0.01 0.03 0.01 -0.01 -0.03 0.03 0.00 -0.06 0.02 12 6 -0.03 0.02 0.07 -0.02 -0.03 0.02 -0.04 -0.05 0.05 13 1 -0.07 0.04 0.15 -0.05 -0.04 0.05 -0.10 -0.07 0.11 14 6 0.03 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.01 -0.02 15 6 0.06 0.00 -0.08 0.02 -0.01 -0.06 0.05 -0.01 -0.07 16 1 0.14 -0.01 -0.21 0.07 0.00 -0.13 0.12 0.00 -0.17 17 6 -0.05 0.00 0.01 -0.03 -0.01 0.04 0.02 0.00 0.06 18 1 -0.07 0.00 0.00 0.00 -0.02 0.06 0.04 -0.01 0.07 19 6 -0.04 0.03 0.03 -0.02 0.02 -0.05 0.03 0.01 0.00 20 1 -0.08 0.00 0.06 0.06 0.06 -0.10 0.07 0.00 -0.02 21 1 -0.03 0.11 0.06 -0.10 0.00 -0.12 -0.01 0.02 -0.03 22 6 0.06 0.01 -0.04 -0.03 0.03 0.01 0.00 0.02 -0.01 23 1 0.20 -0.06 0.02 -0.07 0.07 0.00 0.01 0.03 0.00 24 1 0.11 0.09 -0.16 -0.03 0.02 0.07 -0.01 -0.01 -0.03 25 6 -0.02 -0.07 0.05 0.02 0.02 -0.01 -0.03 0.02 0.01 26 1 -0.11 -0.05 0.22 0.07 0.01 -0.05 -0.07 0.03 0.04 27 1 -0.02 -0.27 0.01 0.02 0.09 0.01 -0.03 -0.03 0.00 28 6 0.01 -0.01 -0.08 -0.01 -0.03 0.00 -0.01 0.05 -0.03 29 1 0.10 0.03 -0.15 0.02 -0.01 -0.03 0.03 0.11 -0.07 30 1 -0.09 -0.03 -0.16 -0.02 -0.09 -0.02 -0.06 0.02 -0.07 31 6 -0.01 0.00 -0.01 -0.04 -0.02 0.04 0.02 0.03 0.05 32 1 0.00 0.05 0.01 -0.01 -0.02 0.06 0.05 0.06 0.07 33 6 -0.02 -0.02 0.08 -0.01 -0.01 -0.06 0.03 0.01 -0.02 34 1 -0.03 -0.02 0.15 -0.02 -0.01 -0.12 0.04 0.01 -0.03 35 6 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.04 36 6 0.00 0.03 -0.07 -0.02 0.03 0.06 0.02 -0.05 0.02 37 1 0.00 0.04 -0.15 -0.04 0.02 0.13 0.03 -0.06 0.06 38 6 -0.01 0.03 -0.01 0.00 0.05 0.01 0.01 -0.06 0.02 39 6 0.00 0.01 0.09 0.05 0.04 -0.05 -0.01 -0.04 -0.04 40 1 -0.01 0.01 0.17 0.07 0.07 -0.11 -0.02 -0.05 -0.07 41 6 0.02 0.00 0.00 0.05 0.00 0.01 -0.03 0.00 -0.02 42 6 0.01 0.00 0.01 0.04 0.01 -0.02 -0.02 -0.01 -0.02 43 8 0.01 0.01 0.00 -0.04 0.02 -0.01 0.01 0.01 -0.01 44 1 -0.01 0.05 -0.03 -0.01 0.06 0.03 0.01 -0.08 0.05 45 1 -0.03 0.04 0.03 -0.02 -0.05 0.06 -0.01 -0.07 0.04 46 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 47 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 48 1 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.06 0.04 -0.06 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 51 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 54 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 55 1 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 56 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 57 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 58 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 59 1 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.03 60 6 0.02 -0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 0.00 61 6 -0.02 -0.01 0.02 -0.01 0.02 0.01 0.00 0.02 0.02 62 6 -0.01 0.06 -0.01 0.00 -0.09 -0.03 0.01 -0.01 0.02 63 1 0.02 0.16 0.02 -0.02 -0.15 -0.10 0.01 -0.01 0.07 64 1 0.04 0.02 -0.02 -0.10 -0.10 0.00 0.06 -0.04 0.01 65 1 -0.13 0.07 -0.03 0.08 -0.08 -0.07 0.02 0.00 -0.01 66 6 0.04 -0.06 -0.02 -0.06 0.01 0.05 -0.02 0.07 -0.01 67 1 -0.05 0.06 -0.04 -0.10 0.02 0.00 0.09 -0.09 0.02 68 1 -0.05 -0.24 -0.01 -0.07 0.02 0.14 0.08 0.27 -0.04 69 1 0.22 -0.08 0.00 -0.07 0.01 0.03 -0.24 0.08 -0.01 70 6 0.00 -0.07 -0.04 0.00 -0.07 0.01 0.00 0.12 0.05 71 1 -0.01 -0.11 -0.07 0.01 -0.11 0.00 -0.01 0.10 0.03 72 1 -0.07 -0.06 -0.03 -0.05 -0.07 0.03 0.07 0.09 0.15 73 1 0.04 -0.08 -0.05 0.02 -0.08 0.01 -0.02 0.23 0.04 74 6 -0.04 0.05 0.01 -0.01 0.03 0.00 -0.02 0.07 0.00 75 1 0.04 0.19 0.10 0.05 0.16 0.14 0.02 0.11 -0.01 76 1 -0.17 0.12 -0.09 -0.12 0.10 -0.14 -0.07 0.09 -0.01 77 1 -0.01 -0.08 0.02 0.03 -0.15 0.01 -0.04 0.06 0.00 78 6 0.03 -0.05 0.02 0.01 -0.02 0.01 0.03 -0.05 0.02 79 1 0.05 -0.07 0.05 0.07 -0.26 0.01 -0.03 0.23 0.03 80 1 0.04 -0.07 0.04 -0.20 0.04 0.06 0.32 -0.15 0.03 81 1 0.04 -0.07 -0.04 0.19 0.14 -0.06 -0.20 -0.29 0.00 82 6 -0.01 -0.02 0.02 -0.06 0.05 -0.02 -0.08 0.04 0.00 83 1 0.00 -0.04 0.03 0.20 0.01 -0.04 -0.16 0.07 0.01 84 1 -0.02 0.00 0.02 -0.21 0.17 -0.25 -0.06 0.09 0.06 85 1 -0.02 -0.01 0.04 -0.23 -0.03 0.22 -0.09 -0.01 -0.07 86 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 87 1 0.01 0.02 0.00 0.01 0.00 -0.03 0.00 0.03 0.02 43 44 45 A A A Frequencies -- 353.2469 354.8285 359.6237 Red. masses -- 1.4752 3.2188 2.6347 Frc consts -- 0.1085 0.2388 0.2008 IR Inten -- 1.8874 0.3073 2.9403 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.02 -0.01 0.04 0.01 -0.02 -0.03 0.05 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.02 0.00 -0.05 0.02 0.00 -0.04 0.07 0.02 4 8 -0.02 -0.02 0.03 0.01 -0.08 0.02 0.00 0.00 0.03 5 7 -0.01 0.01 -0.01 0.07 -0.01 -0.04 -0.01 0.03 -0.03 6 7 0.00 -0.01 0.00 0.00 0.06 0.09 0.00 -0.02 0.05 7 6 0.01 0.01 0.03 -0.05 0.01 0.01 -0.01 0.05 0.01 8 6 0.01 0.01 0.03 0.00 0.00 0.03 0.04 0.04 0.02 9 6 0.01 0.00 0.04 0.01 -0.06 0.06 0.07 0.04 -0.01 10 1 0.03 0.00 0.04 0.03 -0.07 0.10 0.10 0.03 -0.03 11 6 0.03 -0.01 0.01 0.03 -0.10 -0.01 0.03 0.02 0.02 12 6 0.03 -0.01 0.00 -0.01 -0.08 -0.04 -0.02 0.02 0.03 13 1 0.05 -0.01 -0.02 0.00 -0.13 -0.12 -0.06 0.00 0.05 14 6 0.01 0.00 0.02 -0.06 -0.01 0.01 -0.01 0.05 -0.02 15 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.05 -0.05 16 1 -0.02 -0.01 0.00 -0.03 0.02 0.09 0.00 0.04 -0.06 17 6 0.00 0.00 0.00 0.08 0.01 0.01 0.00 0.01 0.06 18 1 0.00 0.01 0.00 0.06 0.03 0.00 0.03 0.06 0.10 19 6 0.00 -0.01 0.00 0.08 -0.02 0.09 0.00 -0.03 0.00 20 1 0.01 -0.02 0.00 -0.02 -0.08 0.17 0.06 -0.05 -0.04 21 1 0.00 -0.02 0.00 0.17 0.04 0.18 -0.05 -0.03 -0.04 22 6 0.00 -0.02 0.00 0.07 -0.03 -0.02 0.01 -0.05 -0.02 23 1 -0.01 -0.02 -0.01 0.20 -0.10 0.04 0.02 -0.06 -0.01 24 1 0.00 -0.01 0.01 0.08 -0.03 -0.19 0.02 -0.02 -0.02 25 6 0.01 -0.02 -0.01 -0.07 0.01 0.05 0.02 -0.07 -0.01 26 1 0.00 -0.02 -0.01 -0.22 0.03 0.17 -0.02 -0.07 0.03 27 1 0.01 -0.02 0.00 -0.06 -0.18 0.02 0.03 -0.12 -0.01 28 6 0.01 -0.01 0.00 0.01 0.13 -0.06 0.03 -0.04 -0.03 29 1 0.00 -0.01 0.01 0.08 0.17 -0.12 0.08 0.04 -0.10 30 1 0.02 -0.02 0.01 -0.10 0.15 -0.13 -0.03 -0.12 -0.09 31 6 0.00 -0.01 0.01 0.05 0.09 0.01 0.00 -0.02 0.08 32 1 0.00 -0.01 0.01 0.01 0.16 0.00 0.02 0.02 0.11 33 6 0.01 -0.01 0.03 0.00 0.03 0.00 0.00 -0.02 -0.02 34 1 0.01 -0.01 0.07 0.04 0.02 -0.05 0.00 -0.02 -0.03 35 6 0.00 -0.02 -0.01 -0.05 -0.02 -0.02 0.01 0.00 -0.05 36 6 0.01 -0.03 -0.03 -0.09 0.03 -0.01 -0.01 0.01 0.02 37 1 0.03 -0.03 -0.06 -0.14 0.03 -0.01 -0.04 0.01 0.07 38 6 0.00 -0.04 0.01 -0.07 0.07 0.01 -0.01 0.03 0.04 39 6 -0.01 -0.03 0.03 -0.01 0.06 -0.01 0.02 0.03 -0.04 40 1 -0.02 -0.04 0.04 0.01 0.09 -0.02 0.04 0.04 -0.07 41 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 -0.01 42 6 -0.02 -0.01 0.00 -0.01 -0.03 0.00 0.02 -0.01 -0.02 43 8 0.02 -0.03 0.00 -0.02 -0.02 -0.04 0.01 -0.08 -0.03 44 1 0.00 -0.04 0.02 -0.09 0.10 0.02 -0.02 0.03 0.09 45 1 0.04 -0.01 0.00 0.07 -0.13 -0.05 0.03 -0.01 0.04 46 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 47 6 -0.02 -0.01 0.02 -0.03 -0.02 0.04 -0.04 -0.03 0.06 48 1 -0.04 -0.03 0.06 -0.05 -0.04 0.08 -0.07 -0.06 0.11 49 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 50 6 0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.02 51 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 -0.02 0.02 0.01 -0.03 0.02 0.02 -0.04 54 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 55 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 56 6 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.02 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 -0.02 0.02 0.01 -0.03 0.02 0.01 -0.04 59 1 -0.02 -0.01 0.03 -0.02 -0.02 0.04 -0.04 -0.02 0.05 60 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.02 -0.01 0.01 61 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.02 62 6 0.01 0.05 0.02 0.00 0.00 0.00 0.01 -0.04 -0.02 63 1 0.02 0.13 0.12 -0.01 -0.02 -0.01 -0.01 -0.12 -0.11 64 1 0.11 -0.03 0.01 -0.01 0.01 0.00 -0.09 0.01 -0.01 65 1 -0.09 0.06 -0.03 0.01 -0.01 0.02 0.10 -0.05 0.01 66 6 0.02 0.03 -0.02 0.00 -0.02 0.00 -0.04 0.03 0.03 67 1 0.13 -0.12 0.01 -0.04 0.06 -0.01 -0.07 0.02 -0.01 68 1 0.11 0.18 -0.09 -0.04 -0.09 0.01 -0.04 0.07 0.10 69 1 -0.15 0.04 0.00 0.09 -0.02 -0.02 -0.10 0.03 0.00 70 6 0.01 0.05 0.00 -0.03 -0.08 -0.02 0.01 -0.05 0.02 71 1 -0.07 -0.13 -0.19 -0.01 -0.12 -0.02 0.01 -0.15 -0.04 72 1 -0.03 0.01 0.30 -0.09 -0.07 -0.02 -0.05 -0.06 0.14 73 1 0.14 0.31 -0.08 -0.01 -0.10 -0.02 0.05 0.04 0.00 74 6 -0.03 -0.01 -0.05 0.02 -0.03 -0.01 -0.02 -0.05 -0.06 75 1 0.03 0.11 0.08 0.00 -0.03 0.03 -0.05 -0.17 -0.25 76 1 -0.10 0.06 -0.25 0.04 -0.03 -0.06 0.10 -0.11 0.01 77 1 -0.03 -0.24 -0.03 0.02 -0.09 -0.01 -0.17 0.09 -0.06 78 6 -0.06 0.01 0.00 -0.01 0.05 -0.01 -0.06 -0.06 0.03 79 1 -0.03 -0.21 -0.05 -0.04 0.12 -0.02 -0.13 -0.02 -0.06 80 1 -0.29 0.08 0.03 0.03 0.05 -0.05 -0.03 -0.09 0.10 81 1 0.10 0.18 0.01 -0.06 0.03 0.04 -0.15 -0.13 0.08 82 6 0.00 0.00 -0.02 -0.04 0.05 -0.07 0.07 -0.04 0.04 83 1 0.22 -0.03 -0.04 0.10 0.09 -0.09 -0.18 -0.02 0.06 84 1 -0.12 0.06 -0.21 -0.13 0.10 -0.21 0.24 -0.17 0.27 85 1 -0.11 -0.01 0.18 -0.15 -0.01 0.03 0.26 0.05 -0.19 86 1 0.03 0.01 -0.02 0.03 0.01 -0.01 0.03 0.03 -0.02 87 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.03 46 47 48 A A A Frequencies -- 367.4875 374.6030 378.6337 Red. masses -- 1.3001 1.6724 2.9707 Frc consts -- 0.1034 0.1383 0.2509 IR Inten -- 1.4872 4.1202 10.1176 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.01 0.01 0.02 0.00 0.00 0.06 0.00 0.05 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.00 -0.02 -0.01 0.04 0.01 0.03 -0.02 4 8 0.01 0.01 -0.05 0.00 -0.01 0.01 0.04 -0.08 -0.03 5 7 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.05 6 7 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 -0.03 0.01 7 6 -0.01 -0.01 -0.01 0.04 0.00 -0.05 -0.02 0.02 0.02 8 6 -0.01 0.00 -0.01 0.04 0.01 -0.06 -0.01 0.02 0.02 9 6 -0.01 0.00 -0.01 0.03 -0.02 -0.02 0.00 0.00 0.01 10 1 -0.02 0.00 0.00 0.01 -0.02 0.03 0.01 0.00 0.02 11 6 -0.01 0.00 -0.01 0.00 -0.03 0.02 0.01 -0.01 -0.03 12 6 -0.01 0.00 -0.01 0.01 -0.03 0.00 -0.02 -0.01 0.00 13 1 -0.01 0.01 0.00 -0.02 -0.04 0.04 -0.02 -0.02 -0.02 14 6 -0.01 0.00 -0.01 0.04 -0.02 -0.05 -0.05 0.00 0.03 15 6 0.00 0.00 0.01 -0.02 -0.01 0.04 0.00 0.01 -0.03 16 1 0.00 0.00 0.02 -0.10 -0.01 0.15 0.02 0.01 -0.05 17 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.01 -0.04 18 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.06 0.03 -0.05 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 0.07 0.02 20 1 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0.02 -0.01 0.01 39 6 0.00 0.01 0.04 -0.02 -0.01 0.00 0.05 -0.02 0.04 40 1 0.01 0.01 0.02 -0.02 -0.01 0.00 0.04 0.00 0.13 41 6 0.01 -0.01 0.05 -0.02 0.00 0.00 0.06 -0.01 -0.05 42 6 0.01 -0.01 0.03 -0.01 0.01 0.01 0.04 -0.06 -0.08 43 8 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.05 0.04 0.02 44 1 0.00 0.03 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 0.05 45 1 -0.02 0.00 -0.01 -0.04 -0.04 0.08 0.04 -0.03 -0.07 46 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.00 47 6 0.01 0.01 -0.02 -0.03 -0.02 0.04 -0.01 0.00 0.00 48 1 0.03 0.02 -0.04 -0.06 -0.05 0.08 -0.02 0.00 -0.01 49 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 50 6 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.01 0.01 0.00 54 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 56 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 58 1 -0.01 -0.01 0.02 0.02 0.01 -0.03 0.01 -0.01 0.00 59 1 0.01 0.01 -0.02 -0.03 -0.02 0.04 0.00 -0.01 0.01 60 6 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.02 0.02 -0.02 61 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 0.00 62 6 -0.03 -0.01 -0.04 0.01 0.00 0.03 -0.01 0.02 -0.05 63 1 -0.04 -0.11 -0.20 0.00 0.00 0.08 0.01 0.07 -0.02 64 1 -0.18 0.12 -0.02 0.06 0.00 0.01 0.00 -0.07 -0.04 65 1 0.09 -0.03 0.07 0.00 0.00 0.03 -0.06 0.04 -0.14 66 6 0.00 0.00 0.01 0.03 0.00 -0.02 -0.12 0.05 0.01 67 1 0.06 -0.14 0.00 0.06 -0.01 0.02 -0.20 0.04 -0.09 68 1 0.06 0.12 -0.02 0.04 -0.01 -0.08 -0.15 0.09 0.16 69 1 -0.15 0.00 0.05 0.05 -0.01 -0.02 -0.20 0.05 -0.01 70 6 0.02 -0.01 -0.04 -0.02 0.00 -0.01 0.02 0.09 0.09 71 1 -0.12 -0.33 -0.38 -0.03 0.00 -0.03 0.09 0.18 0.22 72 1 -0.10 -0.07 0.42 -0.02 0.00 -0.01 0.14 0.09 0.07 73 1 0.29 0.36 -0.18 0.00 0.01 -0.02 -0.15 0.11 0.15 74 6 0.02 0.00 0.03 0.01 0.08 0.01 0.00 -0.06 0.01 75 1 -0.03 -0.08 -0.05 0.05 0.13 0.02 -0.05 -0.12 0.01 76 1 0.07 -0.05 0.12 -0.07 0.09 0.05 0.07 -0.09 0.02 77 1 0.01 0.11 0.02 0.05 0.10 0.00 0.00 -0.04 0.01 78 6 0.02 0.00 0.00 -0.03 -0.04 -0.03 -0.01 0.04 0.00 79 1 0.02 0.05 0.02 0.03 -0.36 -0.06 0.03 -0.12 0.01 80 1 0.07 -0.01 -0.01 -0.31 0.03 0.07 -0.18 0.10 -0.02 81 1 -0.01 -0.04 -0.01 0.18 0.15 -0.09 0.13 0.19 0.00 82 6 0.00 0.00 0.00 -0.10 0.02 0.06 0.02 0.01 -0.03 83 1 -0.07 0.02 0.01 -0.50 0.01 0.10 -0.15 0.09 -0.03 84 1 0.04 -0.02 0.06 0.08 0.06 0.41 0.13 -0.11 0.10 85 1 0.04 0.01 -0.06 0.02 0.01 -0.23 0.15 0.04 -0.23 86 1 -0.02 -0.01 0.01 0.03 -0.01 -0.01 0.00 -0.05 0.03 87 1 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.04 49 50 51 A A A Frequencies -- 383.0008 387.7946 388.6432 Red. masses -- 2.8043 2.3053 2.7927 Frc consts -- 0.2424 0.2043 0.2485 IR Inten -- 4.9210 22.5959 1.2716 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.03 -0.01 0.03 0.06 0.00 -0.04 -0.03 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.05 -0.01 -0.03 -0.01 -0.02 0.01 0.04 -0.04 0.01 4 8 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 0.05 0.05 5 7 -0.05 -0.02 0.08 0.04 0.00 -0.07 0.00 0.00 -0.03 6 7 0.00 0.02 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 7 6 -0.04 -0.03 0.09 0.04 -0.04 -0.03 0.00 -0.03 0.04 8 6 -0.05 -0.02 0.04 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 9 6 -0.02 0.00 -0.03 -0.05 -0.01 -0.01 -0.02 -0.01 0.01 10 1 0.02 0.00 -0.11 -0.09 0.00 0.00 -0.03 0.00 0.00 11 6 -0.01 0.00 -0.04 -0.04 0.03 0.00 0.01 0.01 -0.02 12 6 -0.01 -0.01 0.03 0.02 0.02 -0.01 0.02 0.00 0.02 13 1 0.03 0.02 0.01 0.04 0.04 0.01 0.06 0.02 0.00 14 6 -0.03 -0.03 0.08 0.05 -0.02 -0.03 0.00 -0.02 0.06 15 6 0.08 -0.04 -0.09 -0.02 -0.03 0.06 0.01 -0.02 -0.01 16 1 0.25 -0.04 -0.33 -0.14 -0.04 0.22 0.03 -0.04 -0.06 17 6 -0.02 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 -0.02 18 1 0.00 -0.06 0.03 -0.05 0.05 0.00 0.00 0.01 -0.02 19 6 -0.01 -0.01 -0.03 -0.05 0.01 -0.01 0.00 0.01 0.02 20 1 0.05 0.03 -0.07 -0.04 0.03 -0.02 -0.04 0.00 0.05 21 1 -0.07 -0.03 -0.08 -0.07 0.03 -0.02 0.04 0.03 0.05 22 6 0.00 0.00 0.02 0.02 0.01 0.00 0.02 0.01 0.00 23 1 -0.01 0.02 0.02 0.05 -0.02 0.01 0.04 0.00 0.01 24 1 0.00 0.00 0.04 0.04 0.06 -0.02 0.02 0.02 -0.03 25 6 0.03 0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.01 26 1 0.06 0.00 -0.04 0.03 -0.03 0.04 -0.01 0.00 0.05 27 1 0.03 0.07 0.02 0.03 -0.05 0.01 0.00 -0.04 0.01 28 6 0.00 -0.02 0.01 0.00 -0.05 -0.02 0.00 -0.01 -0.03 29 1 0.01 -0.03 0.01 0.04 -0.04 -0.05 0.03 0.00 -0.05 30 1 0.01 -0.04 0.01 -0.02 -0.09 -0.05 -0.03 -0.02 -0.05 31 6 -0.02 -0.01 0.01 -0.04 -0.02 0.01 -0.01 0.00 -0.01 32 1 0.00 -0.01 0.03 -0.04 -0.02 0.01 -0.03 0.00 -0.02 33 6 0.00 0.03 -0.03 -0.01 0.00 0.03 -0.02 0.05 0.09 34 1 0.00 0.03 -0.07 -0.01 0.00 0.07 -0.06 0.05 0.23 35 6 -0.02 0.02 0.02 0.00 0.01 -0.03 0.02 0.09 -0.08 36 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.04 0.05 -0.02 37 1 0.02 0.00 0.00 0.01 -0.01 0.00 0.07 0.04 0.05 38 6 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.05 39 6 -0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.02 40 1 -0.02 -0.02 -0.04 -0.01 -0.02 0.02 -0.05 -0.03 0.02 41 6 -0.03 -0.01 0.02 0.00 -0.01 -0.03 -0.02 0.02 -0.08 42 6 -0.02 0.01 0.04 0.01 0.00 -0.03 0.00 0.08 -0.09 43 8 0.01 0.02 -0.02 0.00 -0.03 0.00 0.03 0.01 0.01 44 1 0.00 -0.03 -0.04 -0.01 -0.03 0.05 -0.01 -0.05 0.16 45 1 0.03 0.02 -0.11 -0.07 0.06 0.02 0.03 0.03 -0.07 46 6 0.05 0.00 -0.05 0.01 -0.01 0.00 -0.01 0.01 0.00 47 6 -0.07 -0.05 0.12 -0.05 -0.03 0.08 0.04 0.03 -0.06 48 1 -0.13 -0.11 0.22 -0.07 -0.06 0.13 0.06 0.05 -0.09 49 6 -0.03 -0.03 0.04 -0.02 -0.02 0.03 0.01 0.01 -0.03 50 6 0.04 0.01 -0.08 0.02 0.01 -0.04 -0.01 -0.01 0.03 51 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 52 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.09 0.03 -0.16 0.04 0.03 -0.08 -0.03 -0.03 0.06 54 6 0.03 0.03 -0.08 0.01 0.02 -0.04 -0.01 -0.01 0.03 55 1 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 56 6 -0.04 -0.02 0.06 -0.03 -0.01 0.03 0.02 0.01 -0.03 57 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 58 1 0.07 0.07 -0.15 0.03 0.03 -0.07 -0.03 -0.02 0.06 59 1 -0.09 -0.04 0.14 -0.06 -0.03 0.09 0.04 0.03 -0.06 60 6 -0.03 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.02 61 6 -0.02 0.00 0.00 -0.01 -0.04 -0.02 -0.01 0.01 -0.01 62 6 0.00 0.00 0.03 0.04 -0.03 0.00 0.12 -0.11 0.05 63 1 -0.01 -0.03 0.04 0.02 -0.10 -0.01 0.04 -0.31 0.08 64 1 0.02 0.05 0.02 0.04 0.03 -0.01 0.15 0.00 0.02 65 1 0.02 -0.01 0.08 0.11 -0.04 0.04 0.32 -0.13 0.12 66 6 0.05 -0.01 -0.02 -0.03 0.04 -0.02 -0.01 0.05 -0.03 67 1 0.10 -0.01 0.04 -0.04 0.02 -0.03 0.01 0.07 0.00 68 1 0.07 -0.02 -0.11 -0.02 0.09 0.03 0.01 0.10 0.00 69 1 0.07 -0.01 -0.02 -0.10 0.05 -0.06 -0.04 0.06 -0.11 70 6 -0.02 0.01 -0.03 -0.01 0.00 0.06 -0.05 -0.11 0.07 71 1 -0.05 0.01 -0.07 0.03 -0.07 0.07 0.02 -0.32 0.04 72 1 -0.02 0.01 -0.02 -0.01 -0.02 0.14 -0.19 -0.12 0.25 73 1 0.03 0.02 -0.05 -0.06 0.07 0.06 -0.07 0.01 0.06 74 6 0.02 -0.05 0.05 0.00 0.08 0.05 0.01 -0.01 0.02 75 1 -0.06 -0.12 0.06 0.04 0.13 0.07 -0.02 -0.05 0.03 76 1 0.09 -0.08 0.10 -0.11 0.09 0.13 0.05 -0.03 0.04 77 1 0.07 0.00 0.04 0.08 0.13 0.03 0.04 0.01 0.01 78 6 0.02 0.10 -0.02 0.07 0.00 -0.03 -0.01 0.07 -0.02 79 1 0.06 0.13 0.05 0.04 0.31 0.05 0.03 -0.04 0.00 80 1 0.01 0.14 -0.14 0.36 -0.08 -0.12 -0.13 0.12 -0.05 81 1 0.06 0.16 0.01 -0.13 -0.21 -0.03 0.10 0.19 0.00 82 6 -0.01 0.01 -0.07 -0.02 -0.05 0.02 -0.02 0.02 -0.03 83 1 -0.19 0.14 -0.07 0.19 -0.13 0.01 -0.14 0.08 -0.03 84 1 0.10 -0.09 0.06 -0.15 0.07 -0.16 0.04 -0.02 0.06 85 1 0.10 0.02 -0.30 -0.16 -0.08 0.26 0.03 0.01 -0.16 86 1 0.15 0.00 -0.04 0.06 -0.01 0.01 -0.04 0.01 0.00 87 1 0.04 -0.02 -0.12 0.00 -0.04 -0.02 0.00 0.02 0.03 52 53 54 A A A Frequencies -- 394.0133 405.6091 414.5301 Red. masses -- 3.2598 3.1792 3.4525 Frc consts -- 0.2982 0.3082 0.3495 IR Inten -- 24.6038 12.8970 4.6578 Atom AN X Y Z X Y Z X Y Z 1 25 0.07 -0.01 0.01 -0.05 0.05 -0.04 -0.05 -0.04 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.01 0.03 0.00 -0.03 0.05 0.02 -0.02 -0.02 4 8 0.02 0.02 0.01 -0.02 0.04 0.01 -0.02 0.05 0.00 5 7 0.07 0.00 -0.13 0.04 0.02 -0.06 0.06 0.01 -0.09 6 7 -0.02 -0.01 0.09 -0.02 -0.01 0.06 -0.02 -0.03 0.05 7 6 -0.02 0.02 0.01 0.03 -0.06 0.04 0.01 -0.01 -0.03 8 6 -0.02 0.02 0.03 -0.02 -0.05 0.00 0.00 0.00 -0.01 9 6 -0.01 0.01 0.01 -0.01 -0.04 -0.02 -0.01 -0.01 0.01 10 1 0.01 0.01 0.01 -0.03 -0.04 -0.03 -0.03 -0.01 0.05 11 6 0.00 0.00 -0.02 0.01 -0.01 0.00 0.02 -0.01 -0.01 12 6 -0.02 0.01 0.00 0.06 -0.03 0.05 0.01 0.00 0.00 13 1 -0.02 0.00 -0.01 0.07 0.00 0.06 0.00 -0.01 0.01 14 6 -0.02 0.01 0.00 0.06 -0.04 0.05 0.01 0.00 -0.01 15 6 -0.02 0.02 -0.01 0.03 -0.04 0.02 -0.02 0.01 0.02 16 1 -0.09 0.02 0.10 -0.03 -0.08 0.06 -0.10 0.00 0.13 17 6 -0.06 0.01 0.04 -0.01 0.03 0.05 0.02 0.02 0.01 18 1 -0.04 0.13 0.09 0.02 0.09 0.08 0.03 0.08 0.04 19 6 -0.06 0.07 0.01 -0.01 -0.01 0.00 0.01 0.03 0.02 20 1 -0.05 0.06 0.00 0.05 -0.02 -0.03 -0.01 -0.01 0.05 21 1 -0.10 0.13 0.00 -0.05 -0.01 -0.04 0.03 0.06 0.05 22 6 0.01 0.07 -0.03 0.01 -0.02 -0.01 0.00 0.03 -0.02 23 1 0.08 0.03 0.00 0.03 -0.04 0.00 0.02 0.02 -0.01 24 1 0.04 0.13 -0.08 0.02 0.01 -0.02 0.00 0.02 -0.05 25 6 0.00 -0.03 0.01 0.01 -0.03 0.00 -0.03 0.00 0.00 26 1 0.05 -0.03 0.10 -0.02 -0.02 0.02 -0.02 0.00 0.05 27 1 -0.01 -0.08 0.00 0.02 -0.05 0.00 -0.03 -0.04 -0.01 28 6 -0.04 -0.10 -0.08 0.02 0.00 -0.01 -0.02 -0.01 -0.03 29 1 0.12 -0.01 -0.22 0.06 0.05 -0.06 0.04 0.05 -0.10 30 1 -0.17 -0.24 -0.21 -0.02 -0.06 -0.06 -0.09 -0.06 -0.09 31 6 -0.07 -0.07 0.08 -0.01 0.01 0.07 -0.01 -0.01 0.04 32 1 -0.05 -0.05 0.09 0.00 0.04 0.09 -0.02 0.01 0.04 33 6 -0.03 0.04 -0.08 0.00 -0.04 -0.07 -0.01 -0.02 -0.03 34 1 -0.05 0.05 -0.24 0.02 -0.04 -0.19 -0.03 -0.02 -0.10 35 6 0.00 0.05 0.01 0.01 -0.04 0.01 0.02 0.00 -0.01 36 6 0.03 -0.01 0.04 0.00 -0.03 0.01 0.02 -0.01 0.01 37 1 0.09 -0.01 0.06 -0.01 -0.03 0.00 0.03 -0.01 0.03 38 6 0.00 -0.06 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.01 39 6 -0.02 -0.05 -0.05 0.03 -0.01 -0.01 0.02 -0.01 -0.02 40 1 -0.02 -0.06 -0.11 0.05 0.00 -0.06 0.02 -0.02 -0.04 41 6 -0.05 0.00 0.03 0.03 -0.02 0.03 0.01 0.00 0.01 42 6 0.00 0.04 0.05 0.00 -0.03 0.05 0.01 0.01 0.00 43 8 -0.03 -0.01 -0.02 0.03 -0.06 -0.02 0.06 0.09 0.04 44 1 0.02 -0.10 -0.02 0.02 0.01 -0.02 0.03 -0.02 0.02 45 1 0.02 -0.01 -0.04 0.00 0.04 -0.02 0.02 0.00 -0.02 46 6 -0.03 -0.01 0.03 -0.03 0.00 0.03 0.03 0.01 -0.03 47 6 0.02 0.02 -0.05 0.03 0.02 -0.05 0.03 0.01 -0.02 48 1 0.04 0.04 -0.09 0.04 0.04 -0.07 0.02 -0.01 0.01 49 6 0.02 0.02 -0.02 0.02 0.02 -0.04 0.00 -0.01 0.00 50 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.07 0.04 -0.15 51 6 0.01 0.00 0.00 0.02 0.00 -0.02 -0.11 -0.06 0.16 52 6 0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.05 0.14 53 1 -0.05 -0.02 0.09 -0.08 -0.05 0.14 0.20 0.12 -0.36 54 6 -0.01 -0.02 0.04 -0.03 -0.03 0.06 0.07 0.06 -0.13 55 1 0.03 0.01 0.00 0.03 0.01 -0.03 -0.22 -0.13 0.33 56 6 0.02 0.00 -0.02 0.03 0.01 -0.03 -0.01 0.02 -0.01 57 1 0.00 0.01 -0.01 0.02 0.01 -0.02 -0.17 -0.11 0.29 58 1 -0.03 -0.04 0.08 -0.07 -0.05 0.13 0.18 0.13 -0.31 59 1 0.04 0.01 -0.06 0.05 0.02 -0.07 0.02 0.03 -0.05 60 6 -0.07 0.00 0.01 0.05 0.00 0.01 0.03 0.00 0.02 61 6 -0.01 0.01 0.02 -0.04 -0.03 -0.02 0.00 0.01 0.01 62 6 -0.01 -0.01 0.08 -0.05 0.06 -0.07 -0.02 0.02 -0.03 63 1 -0.02 -0.02 0.17 0.00 0.16 -0.16 0.00 0.07 -0.08 64 1 0.09 0.01 0.05 -0.15 0.02 -0.04 -0.08 -0.01 -0.01 65 1 -0.01 -0.02 0.10 -0.14 0.07 -0.09 -0.07 0.03 -0.05 66 6 0.10 -0.02 -0.03 -0.03 0.00 0.04 0.00 0.00 0.04 67 1 0.20 -0.01 0.10 -0.09 -0.02 -0.04 -0.03 -0.01 0.01 68 1 0.14 -0.05 -0.21 -0.05 0.01 0.13 -0.01 0.01 0.08 69 1 0.17 -0.02 -0.03 -0.07 0.00 0.06 -0.02 0.00 0.04 70 6 -0.04 0.05 -0.06 0.07 0.02 0.00 0.04 -0.01 -0.01 71 1 -0.09 0.13 -0.08 0.06 0.09 0.02 0.03 0.02 -0.02 72 1 0.00 0.06 -0.13 0.12 0.02 -0.07 0.04 0.00 -0.06 73 1 0.01 -0.01 -0.07 0.06 -0.03 0.01 0.07 -0.05 -0.01 74 6 -0.01 -0.06 -0.03 -0.01 0.03 0.07 -0.01 0.00 0.00 75 1 -0.03 -0.08 -0.01 -0.02 0.04 0.11 -0.01 0.00 0.00 76 1 0.05 -0.06 -0.10 -0.07 0.03 0.17 0.00 0.00 -0.01 77 1 -0.05 -0.12 -0.02 0.09 0.10 0.06 -0.02 -0.01 0.00 78 6 -0.01 0.01 0.02 0.02 0.14 -0.04 0.00 0.01 0.01 79 1 -0.01 0.00 0.01 0.10 0.06 0.07 0.01 -0.02 0.02 80 1 -0.01 0.01 0.02 -0.10 0.22 -0.20 -0.02 0.01 0.01 81 1 -0.01 0.01 0.03 0.17 0.30 -0.01 0.02 0.03 0.00 82 6 0.05 0.00 -0.02 -0.07 -0.01 -0.07 0.00 0.01 -0.01 83 1 0.11 0.03 -0.03 -0.21 0.10 -0.08 0.01 0.04 -0.02 84 1 0.03 -0.06 -0.08 -0.01 -0.05 0.02 -0.01 0.00 -0.03 85 1 0.06 0.03 0.00 -0.03 -0.05 -0.25 0.00 0.01 -0.02 86 1 -0.07 0.00 0.01 -0.07 0.04 -0.01 0.03 -0.01 -0.01 87 1 -0.03 0.00 0.06 -0.05 -0.01 0.10 0.06 0.03 -0.07 55 56 57 A A A Frequencies -- 424.8967 426.5383 434.7495 Red. masses -- 3.8227 2.7779 2.8744 Frc consts -- 0.4066 0.2978 0.3201 IR Inten -- 2.9507 5.2803 17.3975 Atom AN X Y Z X Y Z X Y Z 1 25 -0.05 -0.05 0.01 0.00 0.02 -0.01 0.00 -0.02 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 -0.02 -0.05 0.02 0.01 -0.02 -0.01 0.01 0.01 4 8 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.06 -0.04 5 7 0.04 0.01 -0.07 -0.03 0.01 0.02 0.00 -0.01 0.00 6 7 -0.01 -0.03 0.04 -0.01 -0.01 0.05 -0.02 0.00 0.06 7 6 -0.01 0.00 0.00 -0.06 0.00 0.10 -0.01 0.01 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 9 6 -0.02 0.00 0.03 -0.05 0.01 0.08 0.01 0.01 0.01 10 1 -0.04 0.00 0.06 -0.04 0.01 0.07 0.02 0.01 0.01 11 6 0.01 0.00 -0.02 0.02 0.01 -0.02 0.00 0.00 0.01 12 6 0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 -0.01 13 1 0.02 0.00 -0.04 0.13 0.02 -0.19 -0.01 -0.01 -0.01 14 6 -0.03 0.01 0.04 -0.09 0.00 0.14 -0.01 0.01 0.00 15 6 -0.02 0.01 0.00 0.03 0.00 -0.06 0.00 0.01 0.00 16 1 -0.04 0.01 0.03 0.16 0.00 -0.26 0.00 0.01 0.00 17 6 0.03 0.02 0.00 0.01 0.00 -0.02 0.01 -0.01 0.01 18 1 0.05 0.06 0.03 0.02 -0.01 -0.01 0.02 -0.01 0.02 19 6 0.03 0.03 0.04 0.01 0.01 0.01 0.01 -0.01 0.01 20 1 -0.03 -0.01 0.09 -0.03 -0.01 0.04 0.02 0.00 0.00 21 1 0.08 0.07 0.09 0.05 0.02 0.04 0.01 -0.01 0.00 22 6 -0.01 0.04 -0.02 0.00 0.01 -0.01 0.01 -0.01 0.01 23 1 0.01 0.04 -0.01 0.00 0.01 -0.01 0.03 -0.02 0.02 24 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 25 6 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 26 1 -0.02 0.01 0.06 0.01 -0.01 0.02 0.01 0.01 -0.02 27 1 -0.04 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.04 0.01 28 6 -0.04 -0.02 -0.04 -0.01 -0.02 -0.01 -0.01 0.00 0.00 29 1 0.04 0.04 -0.11 0.01 -0.02 -0.03 0.02 0.00 -0.02 30 1 -0.10 -0.07 -0.10 -0.03 -0.05 -0.03 -0.04 -0.01 -0.03 31 6 -0.01 -0.02 0.04 -0.02 -0.02 0.01 -0.02 0.00 0.01 32 1 -0.03 -0.02 0.03 -0.05 -0.01 -0.01 -0.03 0.01 0.01 33 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.12 34 1 -0.04 -0.02 -0.02 0.00 -0.01 -0.08 0.00 0.00 -0.40 35 6 0.02 0.01 -0.04 0.00 -0.01 -0.01 -0.02 -0.01 0.15 36 6 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 37 1 0.02 -0.01 0.07 0.00 0.00 0.01 0.06 0.03 -0.20 38 6 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.03 39 6 0.02 0.00 -0.03 0.02 0.00 -0.01 -0.01 -0.02 0.07 40 1 0.01 -0.01 -0.04 0.02 0.01 -0.02 0.00 -0.02 0.02 41 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 42 6 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.14 43 8 0.09 0.13 0.05 -0.01 -0.03 -0.02 0.02 0.03 -0.01 44 1 0.02 -0.02 0.05 0.00 0.00 0.01 0.03 0.00 -0.17 45 1 0.03 0.00 -0.05 0.10 0.01 -0.15 0.01 -0.01 0.01 46 6 0.14 0.01 -0.04 -0.03 0.00 0.01 0.03 0.01 -0.01 47 6 0.00 -0.02 0.13 0.02 0.01 -0.04 0.02 0.00 0.02 48 1 0.01 -0.04 0.16 0.03 0.02 -0.05 0.02 -0.01 0.03 49 6 -0.05 -0.07 0.05 0.02 0.02 -0.03 0.00 -0.02 0.00 50 6 -0.07 -0.07 0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 51 6 0.02 0.05 -0.16 -0.01 -0.01 0.03 -0.01 0.01 -0.02 52 6 0.06 0.04 -0.14 -0.02 -0.01 0.04 0.00 0.00 -0.02 53 1 -0.11 -0.12 0.12 0.01 0.02 -0.01 -0.02 -0.02 0.01 54 6 -0.08 0.03 0.03 0.01 0.00 0.00 -0.01 0.01 0.00 55 1 0.06 0.12 -0.35 -0.03 -0.03 0.08 -0.01 0.01 -0.04 56 6 -0.09 0.02 0.06 0.02 0.00 -0.02 -0.02 0.01 0.00 57 1 0.19 0.08 -0.25 -0.05 -0.03 0.07 0.02 0.00 -0.02 58 1 -0.12 0.02 0.08 0.01 -0.01 0.00 -0.02 0.01 0.01 59 1 -0.14 0.00 0.18 0.04 0.01 -0.06 -0.02 0.01 0.02 60 6 0.02 0.00 0.04 -0.01 0.00 0.00 0.04 0.01 -0.13 61 6 0.02 0.01 -0.02 0.06 -0.01 -0.12 0.01 0.01 0.00 62 6 -0.04 0.01 -0.02 -0.02 -0.01 -0.01 0.14 0.04 -0.03 63 1 -0.02 0.06 -0.09 -0.02 -0.01 -0.02 0.11 0.02 0.09 64 1 -0.12 -0.04 0.01 -0.03 -0.01 0.00 0.28 0.11 -0.08 65 1 -0.08 0.01 -0.06 -0.01 0.00 -0.01 0.14 0.03 0.04 66 6 0.01 0.00 0.06 -0.01 -0.01 0.00 -0.09 -0.03 -0.11 67 1 0.01 0.00 0.05 -0.01 -0.01 0.00 -0.20 -0.02 -0.23 68 1 0.01 0.01 0.07 -0.01 -0.01 0.00 -0.14 -0.05 0.02 69 1 0.00 0.01 0.06 0.00 -0.01 0.01 -0.10 -0.03 -0.08 70 6 0.04 -0.01 -0.03 0.00 0.02 0.00 -0.02 -0.02 0.11 71 1 -0.01 0.04 -0.07 -0.01 0.04 0.00 0.17 -0.13 0.28 72 1 0.04 0.00 -0.08 0.03 0.02 -0.01 -0.05 -0.04 0.21 73 1 0.11 -0.05 -0.05 0.00 0.02 0.00 -0.28 0.06 0.19 74 6 0.04 0.02 0.00 0.13 0.07 -0.01 0.00 -0.01 -0.02 75 1 0.03 0.02 0.00 0.13 0.10 0.05 0.00 0.00 -0.01 76 1 0.03 0.02 0.01 0.04 0.07 0.12 0.00 0.00 -0.04 77 1 0.06 0.03 -0.01 0.28 0.15 -0.03 -0.01 -0.03 -0.02 78 6 -0.01 -0.03 -0.02 -0.04 -0.07 -0.13 -0.02 -0.01 0.00 79 1 -0.03 -0.04 -0.06 -0.11 -0.07 -0.25 -0.02 -0.05 -0.03 80 1 -0.01 -0.05 0.03 -0.05 -0.09 -0.03 -0.05 -0.01 0.03 81 1 -0.03 -0.05 -0.02 -0.11 -0.11 -0.08 0.00 0.00 0.00 82 6 -0.01 0.01 0.03 -0.04 -0.04 0.11 0.01 0.01 0.01 83 1 0.00 -0.06 0.04 -0.09 -0.31 0.16 0.01 -0.01 0.01 84 1 -0.02 0.07 0.05 -0.06 0.20 0.21 0.01 0.01 0.01 85 1 -0.04 0.00 0.09 -0.12 -0.04 0.29 0.01 0.02 0.02 86 1 0.29 -0.04 0.03 -0.06 0.03 -0.01 0.07 0.02 -0.01 87 1 0.15 -0.01 -0.22 -0.03 0.01 0.05 0.04 0.01 -0.03 58 59 60 A A A Frequencies -- 452.9166 464.3604 471.0493 Red. masses -- 3.8266 3.1506 4.5962 Frc consts -- 0.4625 0.4003 0.6009 IR Inten -- 17.4188 7.8548 30.6132 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.03 -0.03 -0.01 0.01 -0.01 0.02 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.04 0.05 0.00 0.07 0.03 -0.01 0.04 0.02 4 8 0.01 0.02 0.05 0.00 -0.02 -0.01 0.03 -0.02 0.00 5 7 -0.05 -0.09 0.06 -0.09 -0.02 0.07 -0.03 0.00 0.02 6 7 -0.08 0.06 0.13 0.03 -0.05 0.07 -0.02 0.00 0.03 7 6 0.03 -0.02 0.00 0.05 0.03 -0.01 0.00 0.02 0.01 8 6 0.01 0.01 -0.02 0.04 0.02 0.00 0.01 0.02 0.01 9 6 -0.02 0.06 -0.03 0.05 0.04 0.00 0.03 0.01 0.00 10 1 -0.04 0.07 -0.05 0.05 0.04 0.01 0.05 0.01 -0.01 11 6 -0.06 0.06 -0.01 0.02 0.02 0.04 0.01 -0.01 0.02 12 6 -0.01 0.04 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 13 1 0.02 0.10 0.02 0.00 0.01 0.04 -0.01 -0.01 0.01 14 6 0.03 -0.04 -0.02 0.04 0.01 -0.03 0.01 0.01 -0.02 15 6 -0.02 -0.08 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 -0.07 -0.01 -0.02 0.00 -0.05 -0.01 0.01 -0.02 17 6 0.02 -0.12 -0.11 0.11 -0.05 -0.06 -0.02 0.00 -0.03 18 1 0.01 -0.22 -0.14 0.15 -0.17 -0.06 -0.04 -0.03 -0.05 19 6 0.06 -0.05 0.02 0.17 0.07 0.07 -0.03 -0.02 -0.01 20 1 -0.06 0.05 0.05 -0.08 -0.06 0.26 -0.03 0.01 -0.02 21 1 0.13 -0.09 0.06 0.38 0.15 0.27 -0.02 -0.03 -0.02 22 6 0.09 -0.04 0.08 -0.04 0.09 -0.04 0.01 -0.02 0.01 23 1 0.23 -0.09 0.14 -0.16 0.20 -0.07 0.02 -0.04 0.01 24 1 0.10 -0.05 -0.11 -0.13 -0.08 0.07 0.02 0.00 0.00 25 6 0.00 0.11 0.08 -0.06 0.01 -0.02 0.01 -0.01 0.00 26 1 0.06 0.09 -0.09 0.05 0.01 0.07 -0.02 0.00 -0.01 27 1 0.02 0.25 0.12 -0.11 -0.01 -0.05 0.02 -0.01 0.01 28 6 -0.07 0.01 -0.04 -0.10 -0.10 -0.04 0.02 0.02 0.01 29 1 0.07 -0.10 -0.08 -0.06 -0.08 -0.07 -0.02 -0.02 0.06 30 1 -0.15 0.02 -0.09 -0.12 -0.10 -0.06 0.06 0.07 0.05 31 6 -0.11 0.01 -0.09 0.01 -0.10 -0.03 0.00 0.02 -0.04 32 1 -0.24 0.03 -0.18 -0.07 -0.15 -0.10 -0.04 0.04 -0.05 33 6 -0.07 0.05 0.00 0.02 -0.03 -0.01 -0.01 -0.01 0.01 34 1 -0.05 0.05 -0.10 0.00 -0.02 -0.09 0.00 -0.01 -0.02 35 6 -0.02 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 -0.01 36 6 0.02 -0.05 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 37 1 0.08 -0.06 0.03 -0.03 0.02 0.00 -0.01 -0.01 0.01 38 6 0.00 -0.08 0.02 0.00 0.03 0.01 0.01 0.00 0.01 39 6 0.03 -0.07 -0.03 0.00 0.03 0.00 0.02 0.00 0.00 40 1 0.02 -0.08 -0.03 0.00 0.03 -0.02 0.03 0.01 0.01 41 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.02 0.00 -0.01 42 6 0.01 0.03 -0.02 0.00 -0.01 0.01 0.02 0.00 -0.02 43 8 0.01 -0.02 -0.04 0.00 -0.01 -0.02 -0.08 -0.07 -0.03 44 1 -0.01 -0.09 0.08 0.00 0.03 0.01 0.00 0.01 0.03 45 1 -0.08 0.06 0.04 -0.01 0.00 0.09 0.00 -0.02 0.04 46 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.23 -0.05 0.17 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.21 0.01 0.10 48 1 -0.01 -0.02 0.02 -0.02 -0.01 0.01 0.29 0.00 0.13 49 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.09 -0.07 -0.12 50 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.08 -0.10 -0.10 51 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.02 0.00 52 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.04 0.01 53 1 -0.01 0.00 0.01 0.01 0.01 0.00 -0.13 -0.09 -0.03 54 6 0.00 0.00 0.01 0.01 -0.01 0.00 -0.10 0.10 0.03 55 1 0.00 0.00 0.01 0.02 0.00 0.00 -0.29 -0.01 0.01 56 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.10 0.15 -0.10 57 1 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.09 0.19 58 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.14 0.05 0.10 59 1 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.04 0.21 -0.16 60 6 0.04 -0.01 0.03 -0.03 0.00 0.00 -0.03 0.00 0.01 61 6 0.03 0.05 0.03 -0.05 -0.07 0.00 -0.03 -0.02 -0.01 62 6 -0.03 0.03 -0.03 0.00 -0.02 0.02 -0.01 -0.02 0.02 63 1 0.01 0.12 -0.09 -0.02 -0.06 0.04 -0.03 -0.05 0.04 64 1 -0.09 -0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.02 65 1 -0.11 0.04 -0.06 0.04 -0.02 0.03 0.02 -0.02 0.02 66 6 -0.01 0.02 0.05 0.02 0.00 -0.02 0.02 0.00 -0.01 67 1 -0.05 0.03 0.02 0.05 -0.01 0.02 0.05 0.00 0.03 68 1 -0.02 0.05 0.14 0.03 -0.01 -0.07 0.03 0.00 -0.06 69 1 -0.04 0.03 0.02 0.03 -0.01 -0.01 0.03 0.00 -0.01 70 6 0.07 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.02 -0.01 71 1 0.05 0.04 0.00 -0.04 0.01 -0.02 -0.05 0.04 -0.03 72 1 0.09 0.00 -0.05 -0.03 0.01 0.00 0.00 0.02 -0.01 73 1 0.09 -0.04 0.00 -0.02 0.02 -0.01 -0.01 0.03 -0.02 74 6 0.02 -0.03 -0.04 -0.07 0.03 0.04 -0.03 0.00 0.02 75 1 -0.01 -0.07 -0.07 0.00 0.09 0.03 -0.01 0.02 0.03 76 1 0.11 -0.04 -0.11 -0.17 0.05 0.09 -0.06 0.01 0.05 77 1 -0.07 -0.08 -0.02 -0.03 0.07 0.03 0.00 0.02 0.02 78 6 -0.01 -0.04 0.06 0.02 0.05 -0.02 0.00 0.03 -0.02 79 1 -0.02 -0.11 0.00 0.06 0.13 0.08 0.02 0.03 0.02 80 1 -0.03 -0.06 0.17 0.05 0.09 -0.17 -0.02 0.05 -0.09 81 1 -0.01 -0.06 0.01 0.04 0.08 0.02 0.03 0.07 -0.01 82 6 0.04 0.08 0.02 -0.02 -0.10 -0.04 0.00 -0.04 -0.01 83 1 0.05 0.11 0.02 0.00 -0.08 -0.04 0.00 -0.05 -0.01 84 1 0.03 0.07 0.01 -0.01 -0.16 -0.06 0.01 -0.08 -0.01 85 1 0.03 0.07 0.01 0.01 -0.08 -0.05 0.02 -0.02 -0.02 86 1 0.00 0.05 -0.04 -0.02 0.03 -0.03 0.35 -0.05 0.19 87 1 -0.01 0.00 0.04 -0.01 0.02 0.01 0.22 -0.08 0.07 61 62 63 A A A Frequencies -- 479.7433 486.2498 495.2387 Red. masses -- 3.7500 3.7086 3.2192 Frc consts -- 0.5085 0.5166 0.4652 IR Inten -- 15.1029 12.2038 19.0746 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.08 -0.01 -0.02 0.00 -0.01 0.06 -0.03 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.13 0.00 0.00 -0.04 0.02 0.01 -0.03 0.02 4 8 -0.02 0.01 0.00 0.06 0.03 -0.01 -0.03 0.02 0.04 5 7 -0.01 0.01 0.02 -0.06 0.06 0.02 -0.06 0.05 0.04 6 7 0.05 -0.04 -0.01 -0.10 -0.05 0.22 0.01 0.04 0.09 7 6 0.00 -0.08 0.00 0.01 -0.01 -0.01 0.00 0.02 0.00 8 6 -0.06 -0.05 -0.04 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 9 6 -0.09 -0.05 -0.06 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 10 1 -0.13 -0.04 -0.08 -0.02 -0.02 -0.01 0.03 -0.03 0.00 11 6 -0.07 0.01 -0.04 -0.01 -0.01 0.01 0.00 -0.03 0.01 12 6 0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.03 0.00 13 1 0.05 0.04 0.02 0.00 -0.01 0.02 -0.01 -0.05 -0.01 14 6 0.03 -0.05 0.01 0.02 0.01 -0.01 0.00 0.03 -0.01 15 6 0.03 -0.05 0.03 -0.03 0.03 0.00 -0.03 0.05 -0.01 16 1 0.02 -0.07 0.02 -0.03 -0.01 -0.04 -0.01 0.04 -0.07 17 6 0.05 0.02 0.02 -0.02 0.05 -0.09 0.00 0.04 -0.04 18 1 0.08 -0.01 0.03 -0.07 0.01 -0.14 -0.02 0.00 -0.07 19 6 0.07 0.07 0.03 -0.06 -0.02 -0.01 -0.02 0.04 0.00 20 1 -0.02 -0.06 0.13 -0.15 -0.05 0.05 -0.13 -0.06 0.10 21 1 0.15 0.15 0.13 0.04 -0.02 0.06 0.09 0.10 0.11 22 6 -0.07 0.09 -0.06 -0.02 -0.05 -0.02 -0.06 0.02 -0.06 23 1 -0.22 0.19 -0.11 -0.09 -0.05 -0.06 -0.24 0.10 -0.14 24 1 -0.13 -0.02 0.13 0.00 0.00 0.08 -0.08 0.01 0.20 25 6 -0.02 -0.04 -0.05 0.03 -0.08 -0.03 0.05 -0.13 -0.06 26 1 0.00 -0.04 0.12 -0.13 -0.05 0.09 -0.05 -0.11 0.16 27 1 -0.06 -0.15 -0.09 0.06 -0.25 -0.04 0.04 -0.34 -0.10 28 6 -0.02 -0.06 0.00 0.11 0.07 0.05 0.08 -0.03 0.04 29 1 -0.07 -0.01 0.02 -0.08 -0.01 0.20 -0.11 -0.07 0.17 30 1 0.02 -0.06 0.03 0.25 0.20 0.18 0.24 0.04 0.17 31 6 0.05 -0.05 0.03 0.00 0.08 -0.06 0.03 0.01 -0.03 32 1 0.07 -0.09 0.03 -0.17 0.19 -0.14 -0.05 0.02 -0.07 33 6 0.06 -0.06 -0.01 -0.06 -0.11 -0.03 -0.01 0.11 0.01 34 1 0.05 -0.06 0.00 -0.06 -0.11 -0.27 -0.01 0.11 -0.06 35 6 0.02 -0.05 0.01 0.02 -0.02 -0.01 -0.04 0.07 -0.02 36 6 -0.02 0.03 0.00 0.02 0.00 0.00 -0.01 0.00 -0.02 37 1 -0.08 0.03 -0.03 0.01 0.00 0.01 0.06 0.00 -0.01 38 6 -0.01 0.05 0.01 0.05 0.02 0.02 -0.07 -0.08 0.01 39 6 -0.02 0.05 0.00 0.10 0.00 0.00 -0.09 -0.05 -0.05 40 1 -0.01 0.06 0.00 0.11 0.03 0.03 -0.10 -0.07 -0.09 41 6 0.00 -0.01 0.00 0.08 0.00 -0.01 -0.08 -0.01 -0.02 42 6 -0.01 -0.04 0.01 0.08 0.00 -0.02 -0.05 0.05 0.02 43 8 0.00 -0.03 -0.01 0.04 0.06 -0.01 -0.01 0.01 -0.02 44 1 -0.01 0.05 -0.01 0.02 0.05 0.06 -0.05 -0.13 0.04 45 1 -0.10 0.07 -0.05 -0.03 0.01 0.02 -0.02 -0.02 0.02 46 6 0.03 -0.02 0.03 -0.03 0.01 -0.03 0.00 0.00 0.01 47 6 0.03 -0.01 0.02 -0.02 0.01 -0.02 0.00 0.00 0.00 48 1 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.00 -0.01 0.01 49 6 0.03 0.00 -0.03 -0.03 0.00 0.03 0.00 0.00 0.00 50 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 53 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 54 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 55 1 -0.05 -0.01 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 56 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 0.00 0.00 0.00 57 1 -0.03 -0.02 0.06 0.03 0.02 -0.05 0.00 0.00 0.00 58 1 -0.03 0.00 0.04 0.03 0.01 -0.04 0.00 0.00 0.00 59 1 0.00 0.04 -0.04 -0.01 -0.03 0.05 0.00 0.00 0.00 60 6 -0.02 -0.01 -0.02 -0.09 0.00 0.00 0.09 -0.02 0.01 61 6 0.05 0.11 0.04 -0.01 0.01 0.01 -0.02 0.01 -0.01 62 6 0.00 -0.01 0.02 -0.02 -0.07 0.07 0.01 0.07 -0.06 63 1 -0.01 -0.01 0.06 -0.07 -0.17 0.14 0.07 0.18 -0.14 64 1 0.05 0.00 0.01 0.04 -0.05 0.05 -0.07 0.05 -0.03 65 1 0.00 -0.01 0.03 0.09 -0.08 0.06 -0.12 0.07 -0.05 66 6 -0.01 -0.01 -0.03 0.03 -0.01 -0.04 -0.02 0.02 0.05 67 1 -0.01 0.01 -0.01 0.10 0.00 0.06 -0.08 0.02 -0.03 68 1 -0.01 -0.03 -0.03 0.05 -0.04 -0.18 -0.03 0.08 0.20 69 1 0.02 -0.01 -0.04 0.10 -0.02 -0.04 -0.10 0.04 0.01 70 6 -0.02 0.01 0.00 -0.09 0.07 -0.02 0.12 -0.07 0.02 71 1 -0.01 0.02 0.02 -0.14 0.13 -0.04 0.14 -0.09 0.03 72 1 0.00 0.00 0.02 -0.01 0.06 -0.01 0.06 -0.06 -0.02 73 1 -0.05 0.03 0.01 -0.08 0.11 -0.03 0.12 -0.12 0.03 74 6 0.06 -0.04 -0.06 -0.01 0.00 0.00 -0.02 -0.01 0.02 75 1 -0.01 -0.13 -0.08 -0.01 -0.01 0.00 -0.04 -0.02 0.03 76 1 0.22 -0.07 -0.17 0.01 0.00 -0.02 -0.01 -0.01 0.03 77 1 -0.05 -0.13 -0.04 -0.02 -0.02 0.00 0.01 0.00 0.01 78 6 -0.01 -0.05 0.08 0.01 0.00 0.01 0.00 0.00 -0.02 79 1 -0.04 -0.16 -0.03 0.02 0.01 0.03 0.02 -0.02 0.01 80 1 -0.03 -0.11 0.29 0.03 -0.01 0.02 0.01 -0.01 -0.01 81 1 -0.03 -0.11 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.06 82 6 0.03 0.18 0.03 0.00 0.01 0.00 0.01 0.00 0.00 83 1 0.01 0.23 0.03 0.01 0.04 -0.01 0.02 -0.03 0.01 84 1 0.01 0.22 0.02 0.00 0.00 -0.02 0.02 -0.03 0.01 85 1 -0.01 0.11 0.00 0.00 0.01 -0.02 0.03 0.03 0.02 86 1 0.05 -0.01 0.02 -0.03 0.02 -0.04 0.00 0.02 -0.01 87 1 0.02 -0.03 0.04 -0.02 0.02 -0.04 0.00 0.00 0.01 64 65 66 A A A Frequencies -- 519.9824 522.6200 523.7618 Red. masses -- 4.0014 3.0684 3.8404 Frc consts -- 0.6374 0.4938 0.6207 IR Inten -- 70.5861 22.1890 66.1581 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.02 0.00 0.01 0.00 0.03 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.16 -0.10 0.07 0.05 -0.04 0.06 0.02 -0.02 0.04 4 8 -0.01 -0.04 -0.03 -0.02 -0.07 -0.02 0.04 0.18 0.06 5 7 -0.11 0.01 -0.10 -0.05 0.00 -0.05 -0.01 0.01 0.01 6 7 0.03 0.03 0.00 0.04 0.04 0.02 -0.05 -0.09 -0.09 7 6 0.07 0.07 0.03 0.04 0.02 0.02 0.00 0.04 0.02 8 6 -0.05 0.10 -0.03 -0.02 0.03 -0.01 -0.03 0.04 0.00 9 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.02 -0.01 10 1 0.05 -0.02 0.06 0.01 0.00 0.01 0.07 -0.03 -0.01 11 6 -0.04 -0.05 -0.04 -0.02 -0.01 -0.02 -0.01 -0.04 0.00 12 6 0.02 -0.06 0.02 0.02 -0.02 0.01 0.01 -0.04 0.00 13 1 0.02 -0.05 0.03 0.04 0.00 0.02 -0.01 -0.06 -0.01 14 6 0.01 0.03 0.00 0.01 -0.01 0.02 0.00 0.03 -0.01 15 6 -0.15 0.06 -0.09 -0.06 0.01 -0.05 -0.02 0.04 -0.01 16 1 -0.20 0.02 -0.08 -0.07 -0.02 -0.06 -0.02 0.05 0.00 17 6 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.03 0.01 0.03 18 1 0.04 0.02 0.04 0.00 0.00 0.01 0.06 0.00 0.04 19 6 0.04 -0.04 0.01 0.00 -0.01 0.00 0.06 -0.02 0.01 20 1 0.09 -0.01 -0.03 0.02 0.00 -0.02 0.08 -0.02 0.01 21 1 0.01 -0.09 -0.03 -0.01 -0.03 -0.02 0.05 -0.04 0.00 22 6 0.02 -0.05 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 23 1 0.08 -0.08 0.04 0.03 -0.03 0.02 0.04 -0.03 0.03 24 1 0.03 -0.05 -0.06 0.01 -0.01 -0.02 -0.01 -0.06 -0.05 25 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.04 0.04 0.01 26 1 0.00 0.01 -0.08 0.02 0.00 -0.04 -0.04 0.04 -0.04 27 1 0.00 0.10 0.03 0.00 0.04 0.01 -0.03 0.08 0.02 28 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.05 -0.01 29 1 0.04 0.05 -0.05 0.01 0.00 -0.02 0.02 0.08 -0.04 30 1 -0.06 -0.01 -0.04 -0.02 -0.02 -0.01 -0.06 0.04 -0.04 31 6 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 0.01 0.01 32 1 0.05 0.00 0.05 0.02 -0.01 0.02 0.04 0.02 0.03 33 6 0.04 0.02 0.00 0.04 0.04 0.00 -0.04 -0.12 0.01 34 1 0.07 0.01 0.00 0.07 0.04 -0.02 -0.10 -0.11 0.13 35 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.02 0.01 -0.01 36 6 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.09 -0.02 37 1 -0.04 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.09 -0.02 38 6 0.01 0.03 -0.01 0.03 0.02 0.00 -0.11 0.00 0.01 39 6 0.01 0.02 0.02 0.01 0.02 0.01 -0.06 -0.02 -0.03 40 1 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.08 -0.02 41 6 0.00 0.01 0.02 0.00 0.03 0.02 0.01 -0.12 -0.03 42 6 -0.01 -0.02 -0.01 -0.03 -0.02 -0.01 0.09 0.01 0.03 43 8 0.03 0.05 0.03 -0.02 -0.05 0.00 -0.02 -0.04 -0.01 44 1 0.01 0.05 -0.04 0.03 0.04 -0.02 -0.10 -0.06 0.05 45 1 -0.05 -0.02 -0.04 -0.03 0.01 -0.03 -0.01 -0.04 0.01 46 6 -0.01 -0.01 -0.03 0.00 -0.02 0.09 0.00 0.01 0.01 47 6 -0.08 -0.04 0.07 0.11 0.08 -0.12 0.04 0.02 -0.04 48 1 -0.19 -0.14 0.24 0.29 0.25 -0.41 0.09 0.06 -0.12 49 6 0.05 0.06 -0.11 -0.09 -0.08 0.16 -0.02 -0.02 0.05 50 6 0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 51 6 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.00 0.00 0.01 52 6 -0.02 -0.01 0.05 0.03 0.02 -0.08 0.01 0.01 -0.03 53 1 -0.06 -0.04 0.13 0.10 0.06 -0.21 0.02 0.03 -0.06 54 6 -0.03 -0.04 0.05 0.05 0.05 -0.08 0.02 0.02 -0.02 55 1 -0.02 -0.04 0.07 0.03 0.04 -0.10 0.02 0.02 -0.03 56 6 0.06 0.01 -0.06 -0.08 -0.02 0.10 -0.03 0.00 0.03 57 1 -0.11 -0.05 0.16 0.17 0.09 -0.26 0.05 0.03 -0.08 58 1 -0.11 -0.07 0.16 0.16 0.12 -0.27 0.06 0.03 -0.08 59 1 0.09 0.02 -0.10 -0.12 -0.04 0.16 -0.04 -0.01 0.05 60 6 -0.01 0.02 0.00 0.00 0.05 0.00 -0.01 -0.17 -0.02 61 6 -0.11 0.07 -0.05 -0.04 0.03 -0.02 -0.05 0.03 -0.03 62 6 0.01 0.00 0.00 0.02 0.01 -0.02 -0.08 -0.02 0.08 63 1 -0.01 -0.03 0.00 0.00 -0.04 -0.01 -0.02 0.13 0.06 64 1 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.09 0.05 65 1 0.04 0.00 -0.01 0.07 0.01 -0.06 -0.26 -0.04 0.23 66 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 -0.09 67 1 0.01 -0.02 0.00 -0.01 -0.03 -0.01 0.01 0.12 0.01 68 1 0.00 -0.03 -0.03 -0.01 -0.05 -0.01 0.02 0.15 0.00 69 1 0.02 -0.01 0.03 0.02 -0.02 0.09 -0.08 0.07 -0.33 70 6 -0.03 0.00 0.00 -0.03 0.00 -0.01 0.10 0.01 0.02 71 1 -0.02 -0.01 -0.01 -0.01 -0.05 -0.01 0.03 0.18 0.04 72 1 -0.04 0.01 0.00 -0.10 0.00 -0.01 0.36 -0.02 0.06 73 1 -0.02 0.00 -0.01 -0.02 -0.04 -0.01 0.04 0.14 0.02 74 6 -0.06 -0.03 0.06 -0.02 -0.01 0.02 -0.03 -0.02 0.02 75 1 -0.17 -0.10 0.17 -0.07 -0.05 0.06 -0.08 -0.04 0.08 76 1 0.02 -0.06 0.08 0.03 -0.03 0.02 0.01 -0.03 0.03 77 1 0.06 -0.05 0.05 0.03 -0.03 0.02 0.04 -0.03 0.02 78 6 0.02 -0.02 -0.09 0.00 -0.01 -0.03 0.00 -0.01 -0.05 79 1 0.09 -0.02 0.02 0.04 -0.06 0.00 0.03 -0.02 0.00 80 1 0.13 -0.08 -0.04 0.00 -0.02 0.00 0.03 -0.02 -0.03 81 1 0.02 -0.10 -0.26 0.04 0.00 -0.11 0.02 -0.02 -0.12 82 6 0.05 0.01 0.03 0.02 0.02 0.02 0.02 0.00 0.01 83 1 0.14 -0.13 0.05 0.05 -0.04 0.02 0.04 -0.07 0.02 84 1 0.09 -0.11 0.03 0.04 -0.03 0.02 0.04 -0.05 0.02 85 1 0.16 0.19 0.14 0.06 0.08 0.05 0.07 0.08 0.05 86 1 0.04 0.01 -0.04 -0.09 -0.10 0.14 -0.04 0.00 0.01 87 1 -0.06 -0.07 -0.01 0.05 0.04 0.02 0.02 0.04 0.02 67 68 69 A A A Frequencies -- 554.6395 562.4513 568.7859 Red. masses -- 4.0491 3.7916 3.3134 Frc consts -- 0.7339 0.7067 0.6316 IR Inten -- 15.9158 21.3156 39.9570 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 -0.02 0.02 0.05 0.12 -0.04 0.02 -0.02 -0.03 4 8 -0.01 -0.04 -0.03 -0.03 0.00 -0.02 0.02 -0.02 0.06 5 7 -0.07 -0.06 -0.11 0.08 -0.09 -0.02 -0.01 0.02 -0.02 6 7 0.11 0.07 0.12 0.03 0.00 0.05 -0.01 0.02 -0.01 7 6 0.04 -0.03 0.00 -0.04 0.02 0.16 -0.06 -0.01 0.07 8 6 0.07 -0.02 0.01 -0.06 0.06 0.12 -0.03 -0.02 0.06 9 6 -0.01 0.10 0.03 0.07 0.07 -0.10 0.05 -0.01 -0.07 10 1 -0.10 0.11 0.06 0.33 0.07 -0.38 0.14 0.01 -0.28 11 6 -0.02 0.07 -0.04 -0.13 -0.01 0.10 -0.05 0.01 0.10 12 6 -0.06 0.06 -0.02 0.04 -0.03 -0.10 0.04 0.01 -0.07 13 1 -0.02 0.11 0.01 0.16 0.03 -0.20 0.10 0.00 -0.18 14 6 -0.04 -0.06 0.01 0.06 -0.09 -0.07 0.01 0.02 -0.03 15 6 -0.09 -0.06 -0.08 0.03 -0.12 0.08 -0.05 0.03 0.01 16 1 -0.11 -0.10 -0.09 -0.08 -0.10 0.27 -0.10 0.02 0.08 17 6 -0.06 -0.05 0.00 -0.04 -0.04 0.01 0.02 0.01 0.01 18 1 -0.10 -0.02 -0.02 -0.08 -0.05 -0.03 0.04 0.02 0.02 19 6 -0.07 0.01 -0.02 -0.05 0.03 -0.01 0.03 -0.01 0.01 20 1 -0.01 0.05 -0.07 -0.05 0.03 -0.02 0.02 -0.02 0.02 21 1 -0.15 0.00 -0.08 -0.09 0.08 -0.02 0.05 0.00 0.02 22 6 -0.01 0.01 0.00 -0.02 0.06 -0.02 0.00 -0.01 0.00 23 1 0.01 -0.01 0.01 -0.07 0.09 -0.04 -0.02 0.00 -0.01 24 1 0.01 0.06 -0.01 -0.03 0.06 0.05 -0.01 -0.03 0.02 25 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 26 1 -0.01 0.01 -0.01 -0.03 0.02 0.08 0.00 -0.01 0.00 27 1 0.01 0.01 0.00 0.00 -0.08 -0.03 0.00 -0.02 -0.01 28 6 0.02 0.03 0.01 0.02 0.03 0.01 0.00 -0.01 0.00 29 1 -0.03 0.00 0.05 -0.06 -0.01 0.08 0.01 0.00 -0.01 30 1 0.05 0.08 0.05 0.09 0.10 0.08 -0.01 -0.03 -0.01 31 6 0.06 0.00 0.00 0.03 0.01 -0.02 -0.01 0.00 0.01 32 1 0.07 0.03 0.01 0.03 0.05 -0.01 0.00 -0.01 0.02 33 6 0.13 0.06 0.03 0.04 -0.02 0.02 -0.02 0.03 -0.05 34 1 0.19 0.05 -0.06 0.05 -0.02 -0.01 -0.02 0.03 -0.12 35 6 0.06 -0.02 0.01 0.03 -0.02 -0.01 -0.02 0.02 0.04 36 6 0.00 0.09 -0.02 0.02 0.02 -0.04 -0.02 -0.01 0.12 37 1 -0.07 0.09 -0.07 -0.01 0.02 -0.10 -0.02 -0.03 0.28 38 6 -0.03 0.08 0.04 0.01 0.02 0.06 0.01 0.01 -0.16 39 6 -0.05 0.08 -0.03 -0.01 0.03 -0.04 -0.02 -0.03 0.12 40 1 -0.01 0.13 -0.08 0.00 0.04 -0.12 -0.05 -0.05 0.38 41 6 -0.01 -0.06 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 42 6 0.00 -0.05 0.03 -0.02 -0.03 0.04 0.04 0.04 -0.13 43 8 0.01 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.02 44 1 -0.01 0.04 0.06 0.00 0.00 0.11 0.03 0.02 -0.27 45 1 0.01 0.02 -0.05 -0.15 -0.05 0.16 -0.08 0.01 0.14 46 6 0.01 -0.02 0.02 0.00 0.02 -0.04 0.02 -0.03 0.06 47 6 -0.02 0.04 0.01 0.01 -0.02 -0.01 -0.04 0.15 0.03 48 1 -0.01 0.04 0.00 0.00 -0.03 0.01 0.02 0.19 -0.04 49 6 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.07 0.02 -0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 6 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.05 -0.07 -0.05 52 6 0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.02 0.04 53 1 0.02 -0.03 0.00 -0.01 0.01 0.01 0.09 -0.10 -0.02 54 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.03 55 1 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.02 -0.08 -0.02 56 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.08 -0.04 0.03 57 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.03 58 1 -0.02 0.01 0.00 0.01 -0.01 0.01 -0.07 0.05 -0.02 59 1 0.02 0.00 0.01 -0.01 0.00 0.00 0.09 -0.02 0.03 60 6 -0.01 -0.13 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 61 6 0.08 -0.08 0.04 -0.05 0.05 -0.05 0.03 -0.02 0.01 62 6 -0.07 -0.02 0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 63 1 -0.03 0.10 0.05 -0.01 -0.01 0.00 0.00 0.02 0.00 64 1 -0.02 0.06 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 65 1 -0.21 -0.03 0.17 0.00 0.00 0.00 -0.04 -0.01 0.03 66 6 -0.03 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 67 1 -0.01 0.07 -0.02 0.00 0.00 0.01 -0.01 0.02 0.00 68 1 0.00 0.09 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 69 1 -0.07 0.03 -0.25 0.01 0.00 0.00 -0.02 0.01 -0.06 70 6 0.07 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.00 71 1 0.03 0.10 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 72 1 0.25 -0.03 0.04 0.00 0.00 -0.02 0.05 -0.01 0.04 73 1 0.02 0.08 0.02 0.00 -0.01 0.00 0.03 0.03 0.00 74 6 0.04 0.03 -0.04 -0.01 -0.03 0.02 0.03 0.01 -0.01 75 1 0.16 0.12 -0.13 -0.11 -0.09 0.11 0.05 0.02 -0.03 76 1 -0.06 0.07 -0.05 0.07 -0.05 0.04 0.01 0.01 -0.01 77 1 -0.06 0.05 -0.03 0.09 -0.04 0.02 0.02 0.01 -0.01 78 6 0.00 0.03 0.08 -0.01 -0.02 -0.08 0.00 0.00 0.01 79 1 -0.04 0.05 0.02 0.00 -0.02 -0.07 -0.02 0.00 -0.02 80 1 -0.08 0.08 0.01 0.03 -0.05 -0.04 -0.04 0.02 -0.01 81 1 0.01 0.09 0.23 -0.03 -0.06 -0.15 0.01 0.04 0.07 82 6 -0.03 -0.06 -0.02 0.03 0.03 0.03 -0.01 -0.01 -0.01 83 1 -0.07 0.05 -0.04 0.03 -0.09 0.04 -0.06 0.01 -0.01 84 1 -0.07 0.03 -0.05 0.08 -0.02 0.08 -0.01 0.03 0.02 85 1 -0.11 -0.18 -0.08 0.11 0.14 0.06 -0.03 -0.05 -0.05 86 1 0.06 -0.05 0.06 -0.03 0.06 -0.07 0.23 -0.14 0.19 87 1 -0.02 -0.06 -0.04 0.01 0.05 0.00 -0.07 -0.18 -0.15 70 71 72 A A A Frequencies -- 571.1457 578.5890 581.4619 Red. masses -- 3.3722 3.4820 4.0741 Frc consts -- 0.6481 0.6868 0.8116 IR Inten -- 17.6725 62.8522 2.4572 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 0.01 0.00 -0.03 -0.01 -0.03 0.03 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.04 -0.02 -0.05 0.08 0.04 0.06 0.00 0.08 4 8 0.01 0.04 -0.06 0.00 -0.01 0.01 0.02 0.09 0.04 5 7 -0.02 0.03 0.00 0.07 -0.05 0.06 -0.01 -0.11 -0.08 6 7 -0.02 -0.02 -0.05 0.00 0.02 0.03 -0.07 -0.08 -0.08 7 6 -0.04 0.00 0.02 0.07 0.03 -0.07 0.07 0.01 0.03 8 6 -0.01 -0.02 0.01 0.00 0.05 -0.01 0.05 0.04 0.03 9 6 0.02 -0.02 -0.03 -0.04 0.02 0.09 -0.01 0.15 0.04 10 1 0.04 -0.02 -0.11 -0.09 0.00 0.31 -0.02 0.14 0.11 11 6 -0.01 0.00 0.05 0.07 -0.02 -0.13 -0.07 0.02 -0.10 12 6 0.02 0.01 -0.03 -0.07 -0.03 0.11 -0.12 0.01 -0.04 13 1 0.03 -0.02 -0.09 -0.17 0.00 0.30 -0.10 0.08 0.03 14 6 -0.01 0.04 -0.01 0.04 -0.04 -0.02 -0.04 -0.09 -0.03 15 6 -0.03 0.05 0.00 0.11 -0.08 0.03 -0.05 -0.10 -0.06 16 1 -0.03 0.05 0.00 0.14 -0.05 0.04 -0.08 -0.10 -0.01 17 6 0.01 0.02 -0.01 -0.02 -0.03 0.00 0.01 -0.04 0.08 18 1 0.02 0.01 0.00 -0.04 -0.05 -0.02 0.06 -0.03 0.12 19 6 0.02 -0.01 0.01 -0.03 0.02 -0.01 0.07 0.02 0.02 20 1 0.02 -0.01 0.01 -0.05 0.01 0.01 0.06 -0.06 0.05 21 1 0.03 -0.04 0.01 -0.04 0.07 0.00 0.06 0.10 0.04 22 6 0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.02 0.04 -0.04 23 1 0.04 -0.04 0.02 -0.06 0.08 -0.03 -0.19 0.16 -0.10 24 1 0.01 -0.02 -0.04 -0.02 0.04 0.06 -0.09 -0.08 0.15 25 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.03 26 1 0.01 0.00 -0.04 0.00 0.00 0.07 -0.17 0.04 0.17 27 1 0.00 0.05 0.02 0.01 -0.07 -0.02 -0.01 -0.23 -0.07 28 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.07 0.12 0.02 29 1 0.02 0.01 -0.03 -0.04 -0.05 0.05 -0.05 0.14 0.09 30 1 -0.04 -0.02 -0.03 0.05 0.01 0.04 0.15 0.16 0.09 31 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 0.05 0.06 32 1 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.11 0.14 0.13 33 6 -0.02 -0.03 0.05 0.00 0.02 0.00 -0.08 -0.09 -0.02 34 1 -0.03 -0.03 0.19 0.02 0.02 -0.04 -0.13 -0.08 0.07 35 6 -0.01 -0.01 -0.05 0.00 0.01 0.01 -0.04 0.00 -0.02 36 6 0.01 -0.02 -0.13 0.00 0.01 0.01 -0.03 -0.05 0.01 37 1 0.04 0.00 -0.29 0.00 0.01 0.02 0.01 -0.06 0.07 38 6 -0.03 -0.04 0.16 0.01 0.01 -0.01 -0.04 -0.07 -0.04 39 6 0.04 0.00 -0.13 0.01 0.01 0.01 0.00 -0.06 0.01 40 1 0.09 0.03 -0.41 0.01 0.01 0.05 -0.01 -0.08 0.03 41 6 0.00 0.01 0.07 0.01 -0.01 -0.01 -0.01 0.02 0.01 42 6 -0.03 -0.02 0.14 0.01 0.00 -0.01 0.02 0.04 -0.01 43 8 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 44 1 -0.06 -0.03 0.27 0.01 0.02 -0.02 -0.05 -0.04 -0.06 45 1 -0.02 0.01 0.07 0.11 -0.04 -0.18 -0.01 -0.10 -0.10 46 6 0.02 -0.03 0.06 0.02 -0.01 0.04 0.00 0.00 0.00 47 6 -0.05 0.16 0.03 -0.04 0.15 0.04 0.00 0.02 0.00 48 1 0.02 0.20 -0.04 0.01 0.17 -0.01 0.01 0.02 -0.01 49 6 -0.08 0.03 -0.05 -0.07 0.03 -0.05 -0.01 0.00 0.00 50 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 6 -0.05 -0.08 -0.06 -0.04 -0.07 -0.06 0.00 -0.01 -0.01 52 6 0.04 0.02 0.05 0.04 0.02 0.04 0.00 0.00 0.00 53 1 0.09 -0.11 -0.02 0.08 -0.11 -0.01 0.01 -0.01 -0.01 54 6 -0.02 -0.04 -0.03 -0.02 -0.04 -0.02 0.00 0.00 0.00 55 1 -0.02 -0.09 -0.02 -0.01 -0.09 -0.02 0.00 -0.01 0.00 56 6 0.09 -0.04 0.03 0.08 -0.04 0.03 0.01 0.00 0.01 57 1 0.00 0.02 0.03 0.00 0.02 0.03 0.00 0.00 0.00 58 1 -0.08 0.05 -0.02 -0.08 0.05 -0.01 0.00 0.01 -0.01 59 1 0.10 -0.02 0.03 0.09 -0.03 0.03 0.01 0.00 0.01 60 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.01 0.09 0.01 61 6 0.02 -0.02 0.01 -0.07 0.06 -0.04 0.04 -0.05 0.01 62 6 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.06 0.02 -0.05 63 1 0.01 -0.03 -0.01 -0.01 0.01 0.01 0.03 -0.05 -0.04 64 1 0.02 -0.02 -0.01 -0.01 0.01 0.01 0.04 -0.03 -0.03 65 1 0.07 0.02 -0.05 -0.04 -0.01 0.04 0.15 0.04 -0.12 66 6 0.01 -0.01 0.02 0.00 0.00 -0.02 0.02 0.00 0.06 67 1 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 -0.06 0.01 68 1 0.00 -0.05 -0.01 0.00 0.02 -0.01 0.00 -0.06 0.01 69 1 0.03 -0.02 0.10 -0.01 0.01 -0.07 0.04 -0.02 0.18 70 6 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.05 0.01 -0.01 71 1 0.00 -0.01 0.02 0.00 0.03 0.00 -0.01 -0.07 -0.02 72 1 -0.08 0.02 -0.05 0.06 -0.01 0.01 -0.18 0.03 -0.03 73 1 -0.04 -0.04 0.00 0.01 0.03 0.00 -0.02 -0.06 -0.01 74 6 0.02 0.01 -0.01 -0.04 -0.02 0.03 0.03 0.02 -0.02 75 1 0.04 0.02 -0.04 -0.14 -0.09 0.12 0.09 0.07 -0.07 76 1 -0.01 0.01 -0.01 0.04 -0.05 0.03 -0.03 0.04 -0.01 77 1 -0.01 0.02 -0.01 0.05 -0.05 0.02 -0.01 0.04 -0.02 78 6 0.00 0.00 0.02 0.00 -0.03 -0.09 0.00 0.02 0.04 79 1 -0.01 0.00 0.00 0.03 -0.05 -0.04 -0.03 0.03 0.00 80 1 -0.03 0.02 0.00 0.05 -0.07 -0.02 -0.05 0.05 -0.01 81 1 0.02 0.03 0.06 0.00 -0.08 -0.21 0.00 0.06 0.13 82 6 -0.01 -0.01 -0.01 0.03 0.05 0.03 -0.01 -0.05 -0.01 83 1 -0.04 0.02 -0.01 0.10 -0.07 0.04 -0.02 -0.02 -0.01 84 1 -0.02 0.02 0.00 0.06 -0.03 0.03 -0.03 -0.01 -0.02 85 1 -0.03 -0.05 -0.04 0.09 0.17 0.13 -0.04 -0.10 -0.02 86 1 0.26 -0.15 0.21 0.26 -0.09 0.15 0.03 0.00 0.01 87 1 -0.07 -0.19 -0.18 -0.07 -0.16 -0.17 -0.01 -0.01 -0.01 73 74 75 A A A Frequencies -- 593.4918 602.6619 611.5770 Red. masses -- 4.3605 4.4067 4.5010 Frc consts -- 0.9049 0.9430 0.9919 IR Inten -- 134.9001 3.9599 34.9891 Atom AN X Y Z X Y Z X Y Z 1 25 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.02 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 4 8 0.09 -0.03 -0.05 0.01 0.00 -0.01 0.02 0.00 -0.01 5 7 0.02 -0.02 -0.01 -0.06 0.02 -0.01 0.01 -0.01 -0.01 6 7 -0.04 0.16 -0.10 0.00 0.03 -0.01 -0.01 0.08 -0.07 7 6 0.01 0.00 0.01 -0.03 -0.02 0.02 0.01 0.01 0.01 8 6 0.02 0.01 -0.02 -0.18 -0.05 0.29 0.01 0.01 -0.02 9 6 0.00 0.02 -0.02 -0.03 -0.02 0.03 0.00 0.01 0.00 10 1 0.02 0.02 -0.01 0.04 -0.01 -0.17 0.01 0.01 0.01 11 6 -0.04 0.00 0.01 0.09 0.03 -0.10 -0.02 -0.01 0.00 12 6 0.01 -0.01 -0.03 -0.07 0.03 0.14 -0.01 -0.01 -0.02 13 1 0.05 0.01 -0.07 -0.27 0.01 0.43 0.01 0.00 -0.04 14 6 -0.02 -0.02 0.03 0.17 0.03 -0.24 -0.02 0.00 0.01 15 6 0.00 -0.03 0.01 -0.06 0.04 -0.02 0.00 0.00 -0.01 16 1 0.01 -0.03 0.00 -0.23 0.02 0.20 0.00 0.01 0.00 17 6 0.03 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.05 18 1 0.10 0.01 0.07 0.02 -0.05 -0.01 0.05 0.02 0.08 19 6 0.06 0.01 0.02 0.04 -0.01 0.01 0.05 0.00 0.01 20 1 -0.04 -0.06 0.10 0.02 -0.02 0.02 0.04 -0.03 0.03 21 1 0.15 0.08 0.11 0.07 -0.01 0.03 0.05 0.04 0.03 22 6 0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 23 1 -0.17 0.12 -0.09 -0.02 0.00 0.00 -0.09 0.06 -0.05 24 1 -0.04 -0.07 0.20 -0.01 -0.05 0.03 -0.03 -0.05 0.09 25 6 0.06 -0.07 -0.03 0.00 -0.01 0.00 0.02 -0.03 -0.01 26 1 -0.01 -0.05 0.14 0.00 -0.01 -0.01 0.01 -0.02 0.05 27 1 0.05 -0.24 -0.06 0.00 0.00 0.00 0.01 -0.08 -0.03 28 6 0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 29 1 -0.01 -0.03 0.02 -0.01 -0.03 0.01 0.00 -0.02 0.00 30 1 0.07 -0.14 0.02 0.00 -0.01 0.00 0.01 -0.07 0.00 31 6 -0.08 0.03 0.05 -0.01 0.00 -0.01 -0.02 0.00 0.03 32 1 -0.05 -0.01 0.06 -0.01 -0.01 -0.02 0.05 -0.03 0.07 33 6 -0.06 0.20 0.02 -0.01 0.03 0.01 -0.02 0.09 -0.05 34 1 0.00 0.19 0.28 0.01 0.03 0.01 0.05 0.08 -0.27 35 6 -0.09 0.06 -0.12 -0.02 0.00 0.00 -0.10 -0.03 0.31 36 6 -0.08 -0.07 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.15 37 1 -0.02 -0.08 0.08 0.00 -0.01 -0.03 0.07 0.02 -0.51 38 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.10 39 6 0.18 -0.04 0.01 0.03 -0.01 0.00 0.07 -0.02 -0.02 40 1 0.27 0.06 -0.13 0.04 0.01 -0.02 0.05 -0.02 0.21 41 6 0.11 -0.04 0.16 0.02 0.00 0.00 0.10 0.05 -0.30 42 6 0.06 -0.01 0.07 0.01 0.00 0.01 0.02 0.01 -0.03 43 8 0.00 0.01 0.05 0.00 0.02 0.02 0.00 0.00 0.01 44 1 -0.09 0.14 -0.05 -0.02 0.02 0.01 -0.08 0.03 0.19 45 1 -0.04 -0.01 0.03 0.13 0.05 -0.17 -0.01 -0.02 0.00 46 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 47 6 0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.00 -0.01 -0.01 48 1 0.00 -0.04 -0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.01 49 6 0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.02 0.01 0.01 0.02 0.02 0.00 0.01 0.00 52 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 53 1 -0.01 0.03 0.00 -0.02 0.03 0.00 0.00 0.01 0.00 54 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.02 0.01 0.00 0.02 0.01 0.00 0.01 0.00 56 6 -0.02 0.01 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 57 1 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 58 1 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 59 1 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 60 6 -0.02 -0.06 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.05 61 6 -0.01 0.00 0.01 0.06 -0.02 -0.04 0.00 -0.01 0.00 62 6 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.07 -0.07 0.06 63 1 -0.01 0.04 0.05 -0.01 0.00 0.00 -0.08 -0.12 0.02 64 1 0.04 0.08 0.00 -0.01 0.00 0.00 -0.13 -0.15 0.09 65 1 -0.09 -0.03 0.14 0.00 0.00 0.00 0.01 -0.06 -0.04 66 6 -0.03 -0.03 -0.11 -0.01 0.00 0.00 0.02 0.04 0.08 67 1 -0.02 -0.02 -0.09 -0.01 0.00 0.00 0.06 0.12 0.17 68 1 -0.03 -0.03 -0.10 -0.01 0.00 0.00 0.05 0.11 0.09 69 1 -0.02 -0.03 -0.13 0.00 0.00 -0.01 0.01 0.07 -0.08 70 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 71 1 0.01 0.11 0.05 0.00 0.01 0.00 -0.07 0.06 -0.06 72 1 0.18 0.00 0.05 0.02 0.00 0.00 0.04 0.00 -0.04 73 1 -0.08 0.13 0.02 0.00 0.01 0.00 0.10 -0.02 -0.03 74 6 -0.01 0.00 0.00 0.13 0.01 -0.04 0.00 0.00 0.00 75 1 -0.01 0.00 0.00 0.07 -0.02 0.03 0.00 0.01 -0.01 76 1 -0.01 0.00 -0.01 0.15 -0.01 -0.01 -0.01 0.01 0.00 77 1 -0.03 -0.01 0.00 0.23 0.00 -0.05 -0.01 0.01 0.00 78 6 0.00 0.00 0.01 -0.03 0.02 -0.07 0.00 0.00 0.01 79 1 0.01 -0.01 0.02 -0.12 0.06 -0.21 0.01 0.01 0.02 80 1 0.01 -0.01 0.02 -0.11 0.06 -0.09 0.01 0.00 0.00 81 1 0.01 -0.01 -0.01 -0.07 0.06 0.12 0.00 0.00 0.01 82 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 83 1 0.01 0.01 0.00 -0.08 -0.07 0.01 0.00 0.00 0.00 84 1 0.01 -0.01 0.00 -0.03 0.12 0.05 0.00 -0.02 -0.01 85 1 0.01 0.01 0.00 -0.07 -0.07 0.01 0.00 -0.01 -0.01 86 1 -0.09 -0.04 0.02 -0.08 0.00 -0.02 -0.03 -0.01 0.01 87 1 0.01 0.01 0.05 0.01 0.03 0.04 0.00 0.00 0.03 76 77 78 A A A Frequencies -- 630.9757 650.4073 654.8497 Red. masses -- 6.4272 6.1350 5.6256 Frc consts -- 1.5076 1.5291 1.4214 IR Inten -- 7.6994 3.4683 18.0811 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.02 -0.03 0.02 0.01 -0.04 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 -0.07 0.34 -0.04 -0.05 0.07 -0.03 4 8 0.00 0.00 0.00 0.08 -0.09 -0.04 -0.02 0.27 0.09 5 7 0.00 -0.01 0.01 -0.15 0.05 -0.11 -0.04 -0.01 -0.03 6 7 0.00 -0.01 0.01 -0.03 -0.08 -0.03 0.14 0.08 0.07 7 6 0.00 0.00 0.00 0.06 -0.06 0.02 -0.01 -0.02 -0.02 8 6 0.00 0.00 0.00 -0.05 -0.07 -0.06 -0.01 -0.03 -0.03 9 6 0.01 0.00 0.00 -0.14 -0.08 -0.09 -0.02 -0.05 -0.01 10 1 0.01 0.00 0.00 -0.22 -0.07 -0.08 -0.08 -0.04 -0.02 11 6 0.01 0.00 0.00 -0.05 0.03 -0.04 0.04 0.03 0.03 12 6 0.00 0.00 0.00 0.20 -0.02 0.13 0.08 0.02 0.05 13 1 -0.01 0.00 0.00 0.28 0.10 0.21 0.09 0.03 0.05 14 6 0.00 0.00 0.00 0.12 -0.11 0.10 0.02 -0.01 0.04 15 6 0.01 -0.01 0.00 -0.09 -0.04 -0.06 -0.03 0.00 -0.03 16 1 0.01 0.00 0.00 -0.17 -0.23 -0.15 -0.04 -0.04 -0.06 17 6 0.00 -0.01 0.00 0.01 0.04 0.01 -0.02 -0.04 -0.01 18 1 -0.01 -0.01 0.00 0.08 0.05 0.05 -0.08 -0.05 -0.06 19 6 0.00 0.00 0.00 0.07 -0.02 0.01 -0.05 0.01 -0.01 20 1 0.00 0.00 -0.01 0.07 -0.06 0.02 0.02 0.05 -0.06 21 1 -0.01 0.00 -0.01 0.09 -0.05 0.02 -0.12 -0.01 -0.07 22 6 0.00 0.00 0.00 0.01 -0.04 0.01 -0.02 0.01 0.01 23 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.07 -0.04 0.04 24 1 0.00 0.00 0.00 -0.01 -0.08 -0.01 0.02 0.07 -0.08 25 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 26 1 0.00 0.00 0.00 -0.07 0.02 -0.03 0.08 -0.01 -0.07 27 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.11 0.02 28 6 0.00 0.00 0.00 0.03 0.06 0.01 -0.03 -0.04 0.00 29 1 0.00 0.00 0.00 0.04 0.12 -0.02 -0.03 -0.05 0.00 30 1 0.00 0.01 0.00 -0.01 0.05 -0.02 -0.03 0.01 0.01 31 6 0.01 0.00 0.00 0.02 0.00 0.05 0.09 -0.04 -0.03 32 1 0.00 0.00 0.00 0.04 0.04 0.07 0.11 -0.08 -0.03 33 6 0.00 -0.01 0.00 -0.06 0.00 -0.01 0.14 0.03 0.04 34 1 -0.01 -0.01 0.00 -0.15 0.01 -0.01 0.30 0.01 0.03 35 6 0.00 0.00 0.00 -0.01 0.07 0.04 -0.05 -0.12 -0.06 36 6 0.00 0.00 0.00 0.04 0.06 0.00 -0.22 -0.13 -0.02 37 1 0.00 0.00 0.01 0.12 0.06 -0.04 -0.29 -0.15 0.05 38 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.20 -0.04 -0.08 39 6 -0.01 0.00 0.00 -0.03 -0.03 -0.02 0.07 -0.05 0.03 40 1 -0.01 0.00 0.00 -0.03 -0.03 -0.05 0.13 0.06 0.15 41 6 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.08 -0.04 -0.02 42 6 0.00 0.00 0.00 0.01 0.04 0.01 0.10 -0.03 0.00 43 8 0.00 0.01 0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 44 1 0.00 -0.01 0.00 0.01 -0.10 0.00 -0.30 0.14 -0.03 45 1 0.01 -0.01 0.00 -0.15 0.29 -0.07 0.01 0.12 0.02 46 6 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.03 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 48 1 0.01 0.05 -0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 49 6 0.05 0.11 0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 50 6 0.26 0.03 0.16 0.01 0.00 0.00 0.00 0.00 0.00 51 6 -0.12 0.28 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 52 6 0.11 -0.33 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.20 0.18 0.13 0.01 -0.01 0.01 0.00 -0.01 0.01 54 6 -0.30 -0.04 -0.20 -0.01 -0.01 0.00 0.00 0.00 0.00 55 1 0.01 0.27 0.12 0.00 -0.01 0.01 0.00 0.00 0.00 56 6 -0.05 -0.11 -0.08 0.01 -0.01 0.00 0.00 0.00 0.00 57 1 -0.02 -0.31 -0.13 -0.01 -0.01 0.01 0.00 0.00 0.00 58 1 -0.22 -0.17 -0.21 -0.02 0.00 0.01 -0.01 0.00 0.00 59 1 0.12 0.22 0.13 0.01 0.00 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.06 0.01 61 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.01 -0.03 63 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.07 -0.01 64 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.03 -0.02 65 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.16 0.02 -0.10 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.01 0.07 67 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.06 68 1 0.00 0.00 0.00 0.00 0.01 0.03 0.02 -0.04 0.00 69 1 0.00 0.00 0.01 -0.01 0.01 -0.01 0.07 -0.01 0.16 70 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.10 0.04 -0.02 71 1 0.00 0.00 0.00 0.03 -0.02 0.01 -0.09 0.01 -0.03 72 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.15 0.05 -0.02 73 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.08 0.02 -0.02 74 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.01 75 1 -0.01 0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.02 0.01 76 1 0.00 0.00 0.00 0.06 -0.01 -0.04 0.00 -0.01 0.00 77 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 78 6 0.00 0.00 -0.01 0.01 -0.03 0.04 0.00 -0.01 -0.01 79 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 -0.01 0.00 80 1 0.00 0.00 0.00 0.03 -0.05 0.09 0.02 -0.02 0.01 81 1 0.00 0.00 -0.01 -0.02 -0.07 0.00 0.00 -0.03 -0.04 82 6 0.00 0.00 0.00 0.02 0.06 0.02 0.01 0.03 0.01 83 1 0.00 0.00 0.00 0.00 0.10 0.01 0.01 0.03 0.01 84 1 0.00 0.00 0.00 0.00 0.10 0.00 0.01 0.02 0.00 85 1 0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.03 0.01 86 1 0.03 -0.04 0.09 0.04 -0.03 0.03 0.02 0.02 -0.01 87 1 0.00 -0.01 0.03 0.01 0.00 -0.05 -0.01 -0.01 0.01 79 80 81 A A A Frequencies -- 672.3331 696.6129 701.1720 Red. masses -- 5.2205 2.0056 4.4508 Frc consts -- 1.3904 0.5734 1.2893 IR Inten -- 41.5782 63.2510 646.7318 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.03 -0.02 -0.01 0.01 -0.03 -0.04 0.02 -0.06 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.11 -0.11 -0.10 0.01 0.00 0.00 0.02 -0.03 -0.01 4 8 0.03 -0.04 -0.01 0.04 -0.02 -0.01 0.19 -0.10 -0.03 5 7 -0.03 -0.15 -0.09 0.00 0.01 0.01 0.01 0.05 0.03 6 7 -0.02 -0.02 -0.01 0.01 -0.02 0.01 0.06 -0.08 0.05 7 6 -0.08 -0.08 -0.07 0.01 0.00 0.00 0.02 -0.01 0.00 8 6 0.04 -0.06 0.01 0.00 0.00 0.01 0.02 0.01 0.03 9 6 0.11 -0.03 0.06 0.01 0.01 0.00 0.03 0.05 0.02 10 1 -0.02 0.01 -0.05 0.02 0.01 0.00 0.07 0.05 0.01 11 6 0.23 0.14 0.17 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 12 6 0.08 0.13 0.04 -0.01 0.00 -0.01 -0.05 -0.01 -0.04 13 1 0.06 0.05 -0.04 -0.01 0.00 0.00 -0.04 0.00 -0.04 14 6 -0.02 0.02 0.04 0.00 -0.01 0.00 -0.01 -0.03 -0.01 15 6 -0.08 -0.06 -0.09 0.01 -0.01 0.01 0.04 -0.03 0.03 16 1 -0.11 -0.06 -0.05 0.02 -0.01 0.00 0.04 -0.04 0.02 17 6 -0.05 -0.15 0.07 0.01 0.02 0.00 0.02 0.06 -0.01 18 1 -0.03 -0.14 0.08 -0.01 0.01 -0.02 -0.04 0.05 -0.06 19 6 0.04 0.00 0.01 -0.01 0.00 0.00 -0.04 0.01 0.00 20 1 0.02 0.01 0.01 0.01 0.00 -0.01 0.05 0.01 -0.05 21 1 -0.03 0.10 -0.01 -0.02 -0.01 -0.01 -0.07 -0.05 -0.05 22 6 0.01 0.04 -0.02 -0.01 0.00 0.00 -0.03 0.00 0.01 23 1 -0.15 0.15 -0.07 0.03 -0.02 0.02 0.12 -0.09 0.06 24 1 -0.06 -0.08 0.15 0.01 0.02 -0.04 0.02 0.09 -0.15 25 6 0.00 0.04 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 26 1 -0.13 0.07 0.17 0.02 -0.01 -0.03 0.08 -0.02 -0.12 27 1 0.00 -0.17 -0.05 -0.01 0.04 0.01 -0.02 0.16 0.04 28 6 0.03 0.08 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 29 1 -0.08 0.02 0.10 0.00 0.00 -0.01 0.01 0.03 -0.03 30 1 0.13 0.16 0.09 -0.02 0.01 -0.01 -0.06 0.03 -0.02 31 6 0.00 0.01 0.01 0.02 -0.01 -0.01 0.10 -0.04 -0.02 32 1 0.08 0.11 0.08 0.02 -0.01 -0.01 0.07 -0.05 -0.04 33 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 34 1 -0.06 -0.01 -0.01 -0.02 0.00 -0.02 -0.06 0.02 -0.07 35 6 0.00 0.03 0.01 0.00 0.02 0.01 0.00 0.07 0.03 36 6 0.02 0.03 0.00 -0.01 0.02 0.00 -0.03 0.10 0.00 37 1 0.05 0.03 -0.02 0.02 0.02 -0.01 0.10 0.10 -0.02 38 6 0.00 -0.01 0.01 -0.04 -0.02 0.00 -0.17 -0.09 -0.02 39 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.05 -0.08 -0.03 40 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.02 0.01 -0.06 41 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.05 0.02 42 6 0.00 0.01 0.00 0.02 0.01 0.00 0.09 0.04 0.00 43 8 0.00 0.05 0.07 0.00 0.02 0.05 0.00 0.08 0.15 44 1 0.02 -0.04 0.00 -0.03 -0.03 -0.01 -0.14 -0.15 -0.05 45 1 0.25 0.14 0.15 0.00 -0.03 -0.01 0.01 -0.10 -0.01 46 6 -0.01 -0.03 0.04 -0.01 -0.01 0.03 -0.01 -0.05 0.08 47 6 -0.01 -0.03 -0.01 -0.02 -0.02 0.00 -0.01 -0.04 -0.02 48 1 -0.02 -0.03 -0.01 0.01 0.01 -0.06 -0.06 -0.07 0.03 49 6 0.01 -0.01 0.01 -0.04 -0.05 0.10 0.05 0.01 -0.05 50 6 -0.01 0.00 0.00 0.03 0.02 -0.06 -0.03 0.00 0.04 51 6 0.01 0.00 0.00 0.06 0.03 -0.07 -0.03 -0.02 0.05 52 6 -0.01 0.01 0.00 -0.07 -0.04 0.11 0.03 0.04 -0.07 53 1 0.00 0.02 -0.02 0.25 0.16 -0.44 -0.16 -0.06 0.23 54 6 0.01 0.01 0.01 -0.06 -0.04 0.12 0.05 0.03 -0.06 55 1 -0.01 0.00 0.00 0.22 0.16 -0.38 -0.16 -0.10 0.23 56 6 -0.01 0.01 0.00 0.02 0.03 -0.06 -0.03 0.00 0.03 57 1 0.00 0.01 0.00 0.08 0.05 -0.13 -0.05 -0.01 0.06 58 1 0.02 0.00 0.01 0.08 0.03 -0.09 -0.02 -0.02 0.06 59 1 -0.01 0.00 -0.02 0.26 0.17 -0.46 -0.18 -0.11 0.25 60 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 61 6 -0.06 0.05 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.03 -0.04 63 1 0.00 0.01 0.00 0.01 0.00 -0.01 0.04 0.02 -0.04 64 1 0.00 0.01 0.00 0.01 0.00 -0.01 0.03 0.02 -0.04 65 1 0.00 0.00 0.01 0.01 0.01 -0.01 0.06 0.03 -0.05 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.05 67 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.06 69 1 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 0.09 70 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 71 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 72 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.07 0.02 -0.02 73 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 74 6 -0.09 -0.02 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 75 1 -0.17 -0.07 0.11 0.00 0.00 0.00 -0.02 0.00 0.01 76 1 -0.04 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.01 77 1 -0.04 -0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 78 6 -0.01 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 -0.02 79 1 0.02 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 80 1 0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.02 81 1 -0.01 -0.04 -0.22 0.00 0.00 0.00 0.00 0.00 -0.02 82 6 0.02 0.08 0.02 0.00 0.00 0.00 0.00 0.01 0.00 83 1 0.06 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 84 1 0.05 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.01 85 1 0.08 0.17 0.06 0.00 0.00 0.00 0.01 0.02 0.01 86 1 -0.10 -0.11 0.10 -0.09 -0.12 0.11 -0.18 -0.22 0.19 87 1 -0.02 -0.04 0.05 0.01 0.01 -0.02 -0.07 -0.11 0.15 82 83 84 A A A Frequencies -- 721.0590 735.0799 746.0547 Red. masses -- 5.5496 4.2417 4.1169 Frc consts -- 1.7000 1.3504 1.3501 IR Inten -- 291.1648 115.7626 49.7190 Atom AN X Y Z X Y Z X Y Z 1 25 -0.08 0.02 0.13 0.02 -0.02 0.04 0.00 -0.02 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.07 0.02 -0.05 -0.04 -0.03 0.00 0.02 0.00 4 8 0.16 -0.11 -0.05 -0.01 0.02 0.00 0.05 0.02 0.01 5 7 0.04 -0.04 -0.03 -0.12 0.14 -0.02 0.01 -0.01 0.01 6 7 0.03 0.00 0.02 0.00 0.02 -0.03 -0.06 0.20 -0.05 7 6 -0.04 0.00 0.00 0.01 -0.14 -0.02 0.00 0.02 0.00 8 6 -0.01 -0.01 -0.01 0.09 -0.06 0.07 -0.01 0.01 -0.01 9 6 0.00 -0.04 0.00 0.09 0.13 0.05 -0.01 -0.01 -0.01 10 1 -0.03 -0.03 0.00 0.03 0.14 0.03 0.00 -0.01 0.00 11 6 0.04 0.01 0.02 0.03 0.04 0.02 0.00 0.00 0.00 12 6 0.00 0.02 0.00 -0.10 0.06 -0.07 0.02 -0.01 0.01 13 1 -0.04 -0.02 0.01 -0.10 0.09 -0.01 0.01 -0.01 0.01 14 6 -0.01 0.04 -0.02 -0.01 -0.16 -0.03 0.01 0.01 0.00 15 6 -0.02 0.03 -0.01 0.01 -0.12 0.03 0.00 0.01 0.00 16 1 -0.02 0.08 0.04 -0.04 -0.28 -0.08 0.01 0.01 0.00 17 6 0.00 -0.03 0.02 0.04 0.19 -0.09 -0.02 -0.02 -0.04 18 1 -0.03 -0.02 0.00 0.14 0.20 -0.03 0.09 -0.01 0.04 19 6 -0.02 0.00 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.03 20 1 0.03 0.03 -0.03 -0.08 -0.11 0.06 -0.21 -0.04 0.11 21 1 -0.07 0.01 -0.03 0.20 -0.08 0.09 0.18 0.08 0.13 22 6 0.00 0.02 0.00 -0.01 -0.06 0.01 0.06 -0.02 -0.01 23 1 0.00 0.01 0.00 0.09 -0.10 0.05 -0.15 0.12 -0.08 24 1 -0.01 0.02 -0.01 0.04 0.03 -0.08 0.01 -0.11 0.25 25 6 -0.01 0.01 0.00 0.00 -0.05 0.02 0.06 -0.02 0.00 26 1 0.01 0.01 0.02 0.06 -0.07 -0.17 -0.07 0.01 0.13 27 1 -0.01 -0.01 -0.01 0.00 0.14 0.05 0.04 -0.19 -0.05 28 6 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.03 -0.01 0.02 29 1 -0.05 -0.03 0.03 0.20 0.16 -0.14 0.08 -0.05 -0.03 30 1 0.03 0.05 0.03 -0.16 -0.19 -0.13 -0.02 -0.22 -0.03 31 6 0.03 -0.01 -0.02 -0.02 0.03 0.09 -0.20 0.08 0.06 32 1 0.04 0.03 0.00 -0.06 -0.09 0.03 -0.20 0.01 0.04 33 6 0.03 0.03 0.01 0.02 0.00 -0.01 0.07 -0.09 -0.02 34 1 -0.01 0.04 -0.02 0.04 0.00 0.05 0.30 -0.12 0.09 35 6 0.01 0.07 0.03 0.01 -0.02 0.00 0.13 -0.10 0.01 36 6 -0.01 0.11 0.00 0.00 -0.01 0.00 0.06 0.12 0.03 37 1 0.11 0.10 0.01 -0.02 -0.01 0.00 -0.01 0.13 -0.02 38 6 -0.15 -0.07 -0.02 0.01 0.01 0.00 -0.02 0.02 0.00 39 6 -0.03 -0.08 -0.02 -0.01 0.01 0.00 -0.16 0.02 -0.02 40 1 0.03 0.02 -0.03 -0.01 0.00 0.03 -0.13 0.06 -0.04 41 6 0.03 -0.06 0.01 0.00 0.00 -0.02 -0.03 -0.12 -0.02 42 6 0.08 0.01 0.00 0.00 -0.01 0.01 0.09 -0.09 -0.01 43 8 0.02 -0.11 -0.25 -0.01 -0.02 -0.05 -0.01 0.01 0.05 44 1 -0.11 -0.14 -0.04 0.01 0.01 0.01 0.08 -0.19 -0.04 45 1 0.02 0.03 0.04 0.08 -0.16 0.09 -0.02 0.02 -0.01 46 6 0.02 0.08 -0.13 0.00 0.02 -0.03 0.00 -0.01 0.02 47 6 0.03 0.07 0.02 0.01 0.02 0.01 -0.01 -0.01 0.00 48 1 0.11 0.11 -0.03 0.03 0.03 0.00 -0.01 -0.01 0.00 49 6 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 51 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.04 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 54 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.07 0.03 -0.07 0.01 0.01 -0.01 -0.01 0.00 0.00 56 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.03 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 58 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 59 1 0.07 0.04 -0.04 0.01 0.01 0.00 -0.01 0.00 0.00 60 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 62 6 0.04 0.03 -0.04 0.00 0.00 0.00 0.07 0.05 -0.06 63 1 0.03 0.02 -0.04 0.00 -0.01 0.00 0.07 0.04 -0.06 64 1 0.04 0.02 -0.04 0.00 -0.01 0.00 0.08 0.05 -0.07 65 1 0.05 0.04 -0.05 0.00 0.00 -0.01 0.08 0.05 -0.07 66 6 0.01 0.01 0.05 0.00 0.00 0.00 0.03 0.02 0.10 67 1 0.01 0.00 0.04 0.01 0.00 0.01 0.03 0.01 0.11 68 1 0.01 0.00 0.05 0.00 0.00 0.00 0.03 0.02 0.10 69 1 0.02 0.01 0.08 0.00 0.00 0.00 0.03 0.02 0.11 70 6 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.10 0.04 -0.02 71 1 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.11 0.04 -0.03 72 1 -0.06 0.03 -0.01 -0.01 0.00 0.00 -0.11 0.04 -0.02 73 1 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.10 0.05 -0.02 74 6 0.00 0.00 0.00 -0.08 -0.02 0.04 0.01 0.00 -0.01 75 1 0.00 0.00 0.00 -0.12 -0.04 0.07 0.01 0.00 -0.01 76 1 0.00 0.00 0.00 -0.06 -0.02 0.04 0.01 0.00 -0.01 77 1 0.00 0.00 0.00 -0.07 -0.03 0.05 0.01 0.00 -0.01 78 6 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.00 0.00 0.01 79 1 0.00 0.00 0.00 -0.01 -0.01 -0.11 0.00 0.00 0.01 80 1 -0.01 0.00 0.00 0.00 -0.01 -0.10 0.00 0.00 0.01 81 1 0.01 0.01 0.00 -0.02 -0.02 -0.14 0.00 0.00 0.02 82 6 0.00 -0.01 0.00 0.03 0.09 0.03 0.00 -0.01 0.00 83 1 0.00 -0.01 0.00 0.04 0.08 0.03 0.00 -0.01 0.00 84 1 0.00 -0.01 0.00 0.04 0.09 0.03 0.00 -0.01 0.00 85 1 0.00 -0.01 0.00 0.05 0.13 0.05 0.00 -0.01 0.00 86 1 0.33 0.42 -0.37 0.08 0.10 -0.08 -0.05 -0.08 0.07 87 1 0.14 0.21 -0.25 0.03 0.05 -0.06 -0.01 -0.02 0.02 85 86 87 A A A Frequencies -- 776.8240 778.4325 781.3679 Red. masses -- 1.5692 1.9003 1.5109 Frc consts -- 0.5579 0.6784 0.5435 IR Inten -- 9.1428 88.9101 113.9235 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 4 8 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.03 0.00 0.00 0.00 -0.09 -0.01 0.13 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.04 0.00 0.06 0.00 0.00 0.00 -0.21 -0.02 0.34 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.08 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.01 -0.06 13 1 -0.04 0.00 0.06 0.00 0.00 0.01 -0.29 0.00 0.43 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.01 0.02 -0.06 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.01 -0.06 -0.05 0.52 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.02 0.01 -0.11 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.01 -0.08 -0.06 0.48 0.00 0.00 -0.01 41 6 0.00 0.00 0.00 0.02 0.01 -0.11 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.03 -0.04 0.21 0.00 0.00 0.00 43 8 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 44 1 0.00 -0.01 0.01 -0.10 -0.09 0.61 0.00 0.00 -0.01 45 1 -0.05 0.00 0.08 -0.01 0.00 0.01 -0.38 0.00 0.59 46 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.12 -0.16 0.26 0.00 0.00 -0.01 0.02 0.02 -0.04 49 6 0.05 0.05 -0.11 0.00 0.00 0.00 -0.01 -0.01 0.02 50 6 -0.05 0.00 0.09 0.00 0.00 0.00 0.01 0.00 -0.01 51 6 -0.06 -0.04 0.05 0.00 0.00 0.00 0.01 0.01 -0.01 52 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.08 0.06 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 54 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.08 0.04 -0.15 0.00 0.00 0.00 -0.01 -0.01 0.02 56 6 -0.03 -0.04 0.09 0.00 0.00 0.00 0.00 0.01 -0.01 57 1 0.22 0.19 -0.42 -0.01 0.00 0.01 -0.03 -0.03 0.06 58 1 0.22 0.18 -0.44 -0.01 -0.01 0.01 -0.04 -0.03 0.07 59 1 0.21 0.10 -0.30 -0.01 0.00 0.01 -0.04 -0.02 0.05 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 76 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 80 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 81 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 86 1 0.02 0.11 -0.12 -0.01 -0.01 0.01 -0.02 -0.03 0.03 87 1 -0.06 -0.09 0.21 0.00 0.00 0.00 0.00 0.01 -0.02 88 89 90 A A A Frequencies -- 812.3000 815.2094 820.5209 Red. masses -- 3.4780 2.2225 2.3337 Frc consts -- 1.3521 0.8702 0.9257 IR Inten -- 3.2389 5.9227 8.3514 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.03 5 7 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 -0.02 0.00 6 7 0.00 0.00 0.00 -0.03 0.04 0.00 0.01 0.00 -0.01 7 6 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 0.01 -0.02 8 6 -0.01 0.00 0.01 0.04 -0.04 -0.01 -0.02 0.02 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.02 0.00 0.00 13 1 -0.01 0.00 0.01 0.00 0.02 -0.05 0.00 -0.01 0.03 14 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 16 1 0.01 0.00 -0.01 -0.04 0.00 0.03 0.01 0.00 -0.02 17 6 0.00 0.00 -0.01 -0.01 0.03 0.09 0.00 -0.01 -0.04 18 1 0.01 0.00 0.00 -0.09 0.08 0.04 0.05 -0.03 -0.01 19 6 -0.01 0.00 -0.01 0.08 0.03 0.10 -0.04 -0.02 -0.06 20 1 -0.03 -0.01 0.01 0.43 0.14 -0.13 -0.23 -0.09 0.07 21 1 0.02 0.01 0.01 -0.20 -0.12 -0.17 0.11 0.08 0.09 22 6 0.00 0.00 0.00 0.02 0.00 0.06 0.00 0.00 -0.03 23 1 0.00 0.01 0.00 0.05 -0.11 0.04 -0.05 0.08 -0.03 24 1 0.00 0.00 0.00 0.01 -0.03 -0.03 -0.01 -0.01 0.05 25 6 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 0.01 0.04 26 1 0.00 0.00 -0.01 0.00 -0.02 0.05 0.01 0.00 -0.05 27 1 0.00 0.01 0.00 0.05 -0.13 -0.05 -0.04 0.09 0.02 28 6 0.01 0.00 0.01 -0.07 -0.05 -0.09 0.03 0.02 0.05 29 1 0.03 0.02 -0.01 -0.35 -0.23 0.15 0.21 0.11 -0.09 30 1 -0.02 -0.01 -0.01 0.19 0.11 0.15 -0.13 -0.07 -0.09 31 6 0.00 0.00 0.01 -0.02 0.01 -0.09 0.01 0.00 0.04 32 1 0.00 -0.01 0.01 -0.01 0.09 -0.06 0.03 -0.06 0.04 33 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 -0.01 0.00 34 1 0.00 0.00 0.01 0.02 -0.01 -0.11 0.04 -0.01 -0.14 35 6 0.00 0.00 0.00 0.00 -0.02 0.06 -0.02 -0.02 0.13 36 6 0.00 0.00 0.00 0.02 0.01 -0.06 0.01 -0.01 -0.12 37 1 0.00 0.00 -0.01 -0.04 -0.02 0.22 -0.08 -0.07 0.37 38 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 -0.03 39 6 0.00 0.00 0.00 -0.01 0.01 -0.04 0.01 0.01 -0.08 40 1 0.00 0.00 -0.01 -0.03 0.00 0.09 -0.04 -0.03 0.18 41 6 0.00 0.00 0.00 -0.02 -0.03 0.09 -0.04 0.00 0.17 42 6 0.00 0.00 0.00 0.02 0.00 -0.08 0.02 0.04 -0.14 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.02 -0.03 -0.05 0.33 -0.13 -0.06 0.61 45 1 0.00 0.00 0.01 0.02 -0.04 -0.05 -0.02 0.02 0.03 46 6 0.10 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.12 -0.15 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.09 -0.17 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 6 -0.06 -0.02 0.07 0.00 0.00 0.01 0.00 0.00 0.00 50 6 0.02 0.18 0.03 0.00 0.01 0.00 0.00 0.00 0.00 51 6 -0.08 -0.05 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 52 6 -0.02 0.20 0.07 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.01 0.13 0.09 0.00 0.01 0.00 0.00 0.00 0.00 54 6 -0.15 -0.08 -0.11 -0.01 0.00 -0.01 0.00 0.00 0.00 55 1 -0.04 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.13 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.34 0.17 0.10 -0.02 0.01 0.01 0.00 0.00 0.00 58 1 -0.36 0.06 0.04 -0.02 0.00 0.01 0.01 0.00 -0.01 59 1 0.02 -0.14 0.16 0.00 -0.01 0.02 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.01 61 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.01 62 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.04 0.04 -0.02 0.00 0.02 0.00 64 1 0.00 0.00 0.00 0.04 0.05 -0.03 0.00 0.02 0.00 65 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.06 67 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.06 -0.11 68 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.07 -0.11 69 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 0.05 70 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 71 1 0.00 0.00 0.00 -0.03 0.02 0.00 0.05 -0.04 0.01 72 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 73 1 0.00 0.00 0.00 -0.03 0.03 0.00 0.04 -0.03 0.01 74 6 0.01 0.00 0.00 -0.04 -0.01 0.03 0.02 0.01 -0.01 75 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 76 1 0.01 0.00 0.00 -0.07 0.00 0.02 0.03 0.00 -0.01 77 1 0.01 0.00 0.00 -0.08 -0.01 0.03 0.04 0.00 -0.02 78 6 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 0.02 79 1 0.00 0.00 0.00 -0.02 0.00 -0.06 0.01 0.00 0.03 80 1 0.00 0.00 0.02 -0.01 0.00 -0.06 0.01 0.00 0.03 81 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 82 6 0.00 -0.01 0.00 0.02 0.04 0.02 -0.01 -0.02 -0.01 83 1 0.00 -0.01 0.00 0.00 0.09 0.01 0.00 -0.04 -0.01 84 1 0.00 -0.02 0.00 0.00 0.09 0.01 0.00 -0.04 0.00 85 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 86 1 -0.24 0.13 -0.16 -0.01 0.01 -0.01 0.01 0.00 0.00 87 1 0.28 0.23 0.37 0.01 0.01 0.02 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 825.7273 838.7103 842.7059 Red. masses -- 3.7005 3.1944 3.0323 Frc consts -- 1.4866 1.3239 1.2688 IR Inten -- 2.6309 72.0733 2.1982 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.00 -0.05 0.05 0.04 0.04 -0.07 -0.05 -0.05 4 8 0.00 0.00 0.00 0.12 0.01 0.00 0.08 0.01 0.00 5 7 -0.02 0.01 0.00 0.03 -0.01 0.01 -0.03 0.03 -0.02 6 7 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.05 0.00 7 6 -0.18 -0.01 0.24 0.02 0.00 0.03 -0.03 -0.01 -0.04 8 6 0.13 0.03 -0.23 0.02 -0.07 0.00 -0.03 0.09 0.01 9 6 -0.05 0.00 0.09 -0.02 -0.05 -0.01 0.03 0.07 0.02 10 1 0.06 0.01 -0.05 -0.09 -0.04 -0.05 0.12 0.06 0.07 11 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 12 6 -0.07 0.00 0.13 -0.05 0.02 -0.02 0.05 -0.03 0.03 13 1 0.21 0.00 -0.30 -0.05 0.00 -0.06 0.06 0.00 0.08 14 6 0.12 -0.01 -0.17 -0.01 0.03 -0.02 0.02 -0.05 0.02 15 6 0.00 -0.02 0.00 -0.01 0.05 -0.01 0.02 -0.07 0.01 16 1 -0.13 -0.04 0.17 0.01 0.11 0.02 -0.02 -0.15 -0.01 17 6 -0.01 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.05 0.02 18 1 0.01 -0.02 -0.01 -0.01 -0.03 0.00 -0.02 0.08 0.02 19 6 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.05 0.03 0.05 20 1 -0.07 -0.04 0.03 -0.07 0.02 0.01 0.21 0.07 -0.05 21 1 0.06 0.04 0.04 0.00 0.03 0.02 -0.06 -0.07 -0.07 22 6 0.00 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 0.04 23 1 -0.01 0.04 0.00 -0.05 0.04 -0.03 0.04 -0.07 0.04 24 1 0.00 -0.02 0.03 0.00 -0.03 0.08 0.02 -0.01 0.00 25 6 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.03 -0.04 26 1 0.02 -0.01 -0.05 -0.02 0.02 0.05 0.00 -0.03 0.00 27 1 -0.02 0.06 0.01 -0.01 -0.05 -0.02 0.04 -0.07 -0.02 28 6 0.01 0.01 0.02 -0.02 0.00 0.00 -0.04 -0.03 -0.04 29 1 0.07 0.04 -0.03 0.01 -0.04 0.00 -0.17 -0.09 0.06 30 1 -0.06 -0.01 -0.03 -0.01 -0.04 0.00 0.09 0.01 0.06 31 6 0.01 0.00 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.02 32 1 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.04 -0.02 33 6 0.00 0.00 0.00 0.05 -0.07 0.00 0.03 -0.05 0.00 34 1 0.00 0.00 0.00 0.15 -0.08 0.04 0.11 -0.06 0.02 35 6 0.00 0.00 0.00 0.02 -0.04 -0.03 0.02 -0.03 -0.02 36 6 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.01 -0.03 0.00 37 1 0.00 0.00 0.00 -0.04 -0.05 -0.05 -0.03 -0.03 -0.03 38 6 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 -0.08 0.01 0.00 -0.06 0.01 0.00 40 1 0.00 0.00 0.00 -0.12 -0.06 -0.04 -0.09 -0.04 -0.03 41 6 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.02 0.05 -0.01 42 6 0.00 0.00 0.00 0.02 0.03 0.04 0.02 0.01 0.02 43 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.01 -0.04 -0.08 0.00 -0.03 -0.04 45 1 0.39 0.01 -0.56 0.00 0.00 -0.04 0.00 -0.02 0.05 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.03 49 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.01 0.01 0.01 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 56 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 -0.01 0.03 -0.01 0.00 0.00 0.02 0.01 -0.03 58 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 -0.02 60 6 0.00 0.00 0.00 0.01 0.14 0.03 0.01 0.09 0.02 61 6 -0.01 0.01 -0.01 0.07 -0.06 0.03 -0.09 0.09 -0.04 62 6 0.00 0.00 0.00 -0.09 -0.03 0.10 -0.06 -0.02 0.06 63 1 0.00 -0.01 0.00 -0.14 -0.16 0.09 -0.09 -0.10 0.05 64 1 -0.01 0.00 0.01 -0.17 -0.17 0.14 -0.11 -0.12 0.09 65 1 0.00 0.00 0.00 0.06 -0.01 -0.07 0.04 0.00 -0.05 66 6 0.00 0.00 -0.01 -0.03 0.01 -0.12 -0.02 0.01 -0.08 67 1 0.00 0.00 -0.01 -0.05 -0.09 -0.22 -0.04 -0.06 -0.14 68 1 0.00 0.00 -0.01 -0.06 -0.10 -0.21 -0.04 -0.07 -0.14 69 1 0.00 0.00 0.00 0.02 -0.03 0.07 0.02 -0.02 0.05 70 6 0.00 0.00 0.00 0.13 -0.02 0.03 0.08 -0.01 0.02 71 1 0.01 -0.01 0.00 0.21 -0.21 0.02 0.14 -0.13 0.02 72 1 0.00 0.00 0.00 -0.14 0.01 -0.04 -0.10 0.01 -0.03 73 1 0.01 -0.01 0.00 0.22 -0.21 0.04 0.14 -0.14 0.02 74 6 -0.02 -0.01 0.01 -0.07 -0.03 0.05 0.09 0.04 -0.07 75 1 0.03 0.02 -0.05 0.02 0.03 -0.03 -0.03 -0.04 0.05 76 1 -0.07 0.01 0.01 -0.15 0.00 0.05 0.20 0.00 -0.05 77 1 -0.08 0.02 0.01 -0.17 -0.01 0.06 0.23 0.01 -0.09 78 6 0.00 0.01 0.05 0.01 -0.02 -0.09 -0.01 0.03 0.11 79 1 0.05 -0.04 0.13 -0.05 0.03 -0.17 0.07 -0.03 0.22 80 1 0.06 -0.03 0.10 -0.05 0.02 -0.14 0.07 -0.03 0.19 81 1 0.02 -0.02 -0.08 -0.02 0.01 0.05 0.02 -0.02 -0.07 82 6 -0.01 -0.01 -0.01 0.05 0.08 0.03 -0.06 -0.10 -0.04 83 1 0.01 -0.03 -0.01 -0.01 0.21 0.02 0.01 -0.27 -0.03 84 1 0.00 -0.05 -0.01 0.00 0.21 0.01 0.00 -0.29 -0.02 85 1 0.02 0.02 0.00 -0.05 -0.07 -0.03 0.07 0.10 0.05 86 1 -0.02 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 87 1 0.01 0.01 0.01 0.01 0.01 0.00 0.02 0.03 -0.04 94 95 96 A A A Frequencies -- 863.7708 867.1228 877.4854 Red. masses -- 1.3278 1.8287 1.3517 Frc consts -- 0.5837 0.8101 0.6132 IR Inten -- 30.7024 7.6124 75.4435 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 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 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 0.01 -0.02 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.11 0.02 0.01 0.02 0.00 0.01 19 6 0.00 0.00 0.00 -0.03 -0.09 0.03 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.10 -0.13 -0.03 -0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 -0.33 -0.05 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 -0.13 0.07 -0.05 -0.01 0.01 0.00 23 1 0.00 0.00 0.00 0.12 -0.26 -0.01 0.03 -0.01 0.02 24 1 0.00 0.00 0.00 -0.06 0.18 -0.44 0.00 0.03 -0.03 25 6 0.00 0.00 0.00 0.02 0.14 0.03 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 -0.11 0.19 0.43 0.02 -0.01 -0.01 27 1 0.00 0.00 0.00 0.13 -0.26 0.03 0.01 0.02 0.01 28 6 0.00 0.00 0.00 0.08 -0.03 -0.01 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.06 -0.15 0.05 -0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.24 -0.17 0.06 0.01 0.00 0.01 31 6 0.00 0.00 0.00 -0.05 -0.03 0.03 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.08 -0.07 0.00 0.00 0.01 0.01 33 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 0.01 35 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 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 -0.01 0.00 0.00 0.00 43 8 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.01 0.00 46 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.04 -0.03 -0.02 47 6 0.02 0.05 -0.05 0.00 0.00 0.00 0.03 0.08 -0.06 48 1 -0.13 -0.09 0.21 0.01 0.00 -0.01 -0.24 -0.15 0.36 49 6 -0.03 -0.02 0.05 0.00 0.00 0.00 -0.04 -0.01 0.06 50 6 0.04 0.01 -0.08 0.00 0.00 0.00 -0.02 -0.03 0.02 51 6 -0.02 -0.02 0.05 0.00 0.00 0.00 0.03 0.01 -0.03 52 6 0.03 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.04 0.02 53 1 -0.23 -0.14 0.37 -0.01 0.00 0.01 0.16 0.07 -0.29 54 6 -0.02 -0.01 0.05 0.00 0.00 0.00 0.03 0.02 -0.02 55 1 0.23 0.16 -0.38 0.00 0.00 -0.01 -0.07 -0.05 0.13 56 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 57 1 -0.20 -0.16 0.37 0.00 0.00 0.00 0.10 0.01 -0.09 58 1 0.20 0.11 -0.29 0.01 0.00 -0.01 -0.17 -0.12 0.32 59 1 -0.01 0.00 0.03 0.00 0.00 -0.01 -0.09 -0.04 0.15 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 76 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 81 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 84 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.02 0.09 -0.10 0.00 -0.01 0.01 0.05 0.21 -0.22 87 1 -0.15 -0.18 0.22 0.01 0.01 -0.01 -0.26 -0.31 0.41 97 98 99 A A A Frequencies -- 880.0702 893.6775 896.5503 Red. masses -- 2.2632 3.1853 4.6170 Frc consts -- 1.0328 1.4989 2.1865 IR Inten -- 35.6854 130.7362 73.6886 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 -0.03 -0.03 0.06 0.05 0.05 -0.12 -0.10 -0.10 4 8 -0.08 -0.02 -0.01 0.15 0.02 0.01 0.15 0.03 0.01 5 7 -0.01 0.09 -0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 6 7 0.05 -0.05 0.01 0.03 -0.05 0.02 0.00 0.00 0.01 7 6 -0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.07 0.01 -0.04 8 6 0.01 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.10 0.03 9 6 0.01 0.06 0.01 0.00 -0.09 0.00 0.02 0.19 0.02 10 1 0.06 0.05 0.05 -0.08 -0.07 -0.06 0.19 0.15 0.14 11 6 -0.04 -0.03 -0.03 0.06 0.02 0.04 -0.12 -0.06 -0.09 12 6 0.02 -0.03 0.01 -0.09 0.07 -0.06 0.16 -0.13 0.10 13 1 0.04 0.00 0.03 -0.13 0.00 -0.10 0.25 -0.01 0.18 14 6 0.02 0.00 0.01 -0.02 -0.02 -0.02 0.06 0.03 0.04 15 6 0.03 0.02 0.02 0.02 -0.01 0.02 -0.01 0.03 -0.01 16 1 0.01 -0.03 0.00 0.02 -0.03 0.01 -0.02 0.01 0.00 17 6 -0.08 -0.01 -0.01 -0.05 0.02 -0.01 -0.01 -0.02 0.02 18 1 -0.17 0.07 -0.06 -0.15 0.07 -0.07 -0.03 -0.02 0.00 19 6 0.01 -0.06 0.03 0.01 -0.03 0.03 0.00 -0.02 -0.01 20 1 0.10 0.04 -0.06 0.12 0.04 -0.06 -0.03 -0.06 0.02 21 1 -0.12 -0.02 -0.07 -0.12 -0.01 -0.07 0.00 0.06 0.01 22 6 0.11 -0.05 -0.03 0.07 -0.04 -0.02 0.00 0.00 -0.03 23 1 -0.30 0.05 -0.22 -0.21 0.03 -0.16 -0.03 0.06 -0.03 24 1 -0.03 -0.29 0.31 -0.02 -0.20 0.22 -0.03 -0.04 0.01 25 6 0.02 0.13 -0.01 0.01 0.08 -0.01 0.00 0.01 0.03 26 1 -0.24 0.19 0.32 -0.14 0.11 0.18 0.04 0.00 -0.01 27 1 -0.13 -0.28 -0.18 -0.13 -0.14 -0.13 -0.03 0.06 0.02 28 6 -0.02 0.03 0.02 -0.01 0.02 0.03 0.01 -0.01 0.01 29 1 0.17 -0.02 -0.07 0.16 0.02 -0.07 0.06 -0.04 -0.01 30 1 -0.09 -0.09 -0.06 -0.12 -0.06 -0.07 -0.04 0.04 -0.01 31 6 -0.04 -0.06 -0.02 0.01 -0.05 -0.02 0.02 -0.01 -0.02 32 1 -0.04 -0.16 -0.05 -0.02 -0.13 -0.06 0.04 0.02 0.00 33 6 0.03 0.01 0.02 0.01 0.03 0.01 -0.01 0.02 0.00 34 1 -0.01 0.02 -0.06 -0.02 0.03 -0.04 0.00 0.02 -0.01 35 6 0.03 0.02 0.00 -0.05 -0.01 -0.02 -0.05 -0.01 -0.02 36 6 -0.01 0.07 0.01 -0.03 -0.17 -0.02 -0.02 -0.16 -0.02 37 1 0.06 0.06 0.02 -0.14 -0.17 -0.04 -0.12 -0.15 -0.04 38 6 -0.07 -0.03 -0.01 0.09 0.05 0.02 0.09 0.04 0.02 39 6 0.07 -0.04 0.01 -0.10 0.07 -0.01 -0.11 0.07 -0.01 40 1 0.12 0.03 0.01 -0.17 -0.03 -0.04 -0.18 -0.04 -0.04 41 6 0.03 -0.01 0.01 -0.06 0.04 -0.01 -0.06 0.03 -0.01 42 6 -0.01 -0.01 0.00 0.01 0.05 0.01 0.02 0.04 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 44 1 -0.07 -0.01 -0.03 0.06 0.11 0.02 0.07 0.08 0.02 45 1 -0.04 -0.05 -0.01 0.08 -0.03 0.04 -0.16 0.00 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 -0.03 -0.02 0.04 0.00 0.00 0.01 -0.02 -0.02 0.04 49 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 58 1 -0.03 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.01 59 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 60 6 0.00 0.03 0.01 -0.02 -0.07 -0.02 -0.01 -0.06 -0.02 61 6 0.01 -0.01 0.01 -0.05 0.03 -0.02 0.09 -0.06 0.04 62 6 -0.01 0.00 0.02 0.03 0.00 -0.04 0.03 0.00 -0.04 63 1 -0.03 -0.04 0.02 0.07 0.10 -0.03 0.06 0.08 -0.02 64 1 -0.03 -0.04 0.03 0.09 0.11 -0.08 0.08 0.10 -0.07 65 1 0.03 0.01 -0.03 -0.08 -0.02 0.09 -0.07 -0.02 0.08 66 6 0.00 0.01 -0.02 0.01 -0.02 0.05 0.01 -0.01 0.04 67 1 -0.01 -0.03 -0.05 0.02 0.07 0.13 0.02 0.05 0.10 68 1 -0.01 -0.03 -0.05 0.04 0.08 0.12 0.03 0.07 0.11 69 1 0.01 -0.01 0.04 -0.03 0.01 -0.12 -0.03 0.01 -0.10 70 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 71 1 0.02 -0.02 0.00 -0.06 0.07 0.00 -0.05 0.05 0.00 72 1 -0.02 0.01 -0.01 0.09 -0.03 0.02 0.07 -0.02 0.02 73 1 0.02 -0.02 0.00 -0.06 0.07 -0.01 -0.05 0.06 -0.01 74 6 -0.01 -0.01 0.01 0.03 0.02 -0.03 -0.05 -0.04 0.06 75 1 0.01 0.01 -0.01 -0.05 -0.03 0.05 0.09 0.06 -0.08 76 1 -0.03 0.00 0.01 0.10 0.00 -0.02 -0.16 0.01 0.03 77 1 -0.03 0.00 0.01 0.11 -0.01 -0.04 -0.21 0.00 0.07 78 6 0.00 0.00 -0.01 -0.02 0.01 0.04 0.02 -0.03 -0.07 79 1 -0.01 0.01 -0.03 0.04 -0.03 0.12 -0.08 0.04 -0.21 80 1 -0.01 0.01 -0.03 0.05 -0.02 0.09 -0.09 0.04 -0.16 81 1 0.00 0.01 0.03 0.01 -0.02 -0.11 -0.01 0.04 0.17 82 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.02 0.02 83 1 0.00 0.01 0.00 0.01 -0.07 -0.01 -0.02 0.10 0.01 84 1 0.00 0.01 0.00 0.00 -0.08 -0.01 0.00 0.14 0.01 85 1 0.00 -0.01 0.00 0.03 0.07 0.02 -0.05 -0.12 -0.03 86 1 0.01 0.04 -0.04 0.01 0.00 0.00 0.01 0.04 -0.04 87 1 -0.03 -0.04 0.05 0.00 0.00 -0.01 -0.01 -0.02 0.03 100 101 102 A A A Frequencies -- 917.8768 947.3702 948.8684 Red. masses -- 2.2143 1.6965 1.6773 Frc consts -- 1.0992 0.8971 0.8898 IR Inten -- 3.7559 4.1441 9.1753 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.05 0.03 0.00 0.02 0.00 0.00 0.02 0.00 6 7 0.04 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.02 0.00 -0.02 -0.01 0.00 0.02 -0.02 0.00 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.01 0.00 0.04 0.01 0.00 -0.02 0.01 0.00 -0.03 14 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 0.00 16 1 0.08 0.05 -0.07 -0.01 0.00 0.01 -0.01 0.00 0.01 17 6 0.06 -0.01 -0.11 -0.01 -0.01 0.01 -0.01 -0.01 0.01 18 1 0.15 -0.04 -0.06 0.02 0.00 0.03 0.05 0.00 0.05 19 6 -0.06 0.07 0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 20 1 -0.12 0.40 -0.06 -0.06 -0.03 0.02 -0.10 -0.03 0.03 21 1 -0.02 -0.19 -0.04 0.04 0.04 0.03 0.07 0.04 0.04 22 6 0.04 -0.01 0.14 0.00 0.00 0.00 0.00 -0.01 0.01 23 1 0.08 -0.21 0.09 0.02 0.03 0.02 0.03 0.04 0.04 24 1 0.15 0.21 0.09 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 25 6 0.01 -0.02 -0.14 0.00 0.01 0.01 0.00 0.01 0.00 26 1 -0.27 0.02 0.02 -0.01 0.01 0.00 -0.03 0.01 0.00 27 1 0.09 -0.29 -0.15 0.04 0.00 0.03 0.06 -0.01 0.04 28 6 -0.05 0.08 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.03 29 1 -0.24 0.36 -0.02 -0.06 -0.05 0.03 -0.10 -0.05 0.04 30 1 0.09 -0.12 0.02 0.05 0.02 0.03 0.09 0.03 0.04 31 6 -0.03 -0.04 0.11 -0.01 0.00 0.00 -0.02 0.00 0.01 32 1 -0.09 -0.18 0.03 0.01 0.03 0.02 0.02 0.03 0.04 33 6 0.02 0.01 -0.04 0.01 0.00 -0.01 0.02 -0.01 0.00 34 1 -0.03 0.02 0.16 0.01 -0.01 0.05 0.03 -0.02 -0.01 35 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.02 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.02 37 1 -0.01 -0.02 -0.05 0.02 0.02 -0.19 -0.03 -0.02 0.12 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.01 -0.01 0.01 0.00 -0.04 0.01 -0.01 0.03 40 1 -0.01 -0.01 0.07 -0.02 -0.02 0.20 0.04 0.01 -0.12 41 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.02 -0.01 42 6 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 0.02 0.05 -0.01 0.01 0.02 -0.02 0.03 -0.01 45 1 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 -0.01 0.00 -0.10 -0.01 0.09 -0.08 0.01 -0.09 61 6 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.01 62 6 0.01 0.00 -0.01 0.07 0.10 -0.06 -0.05 -0.01 -0.03 63 1 0.01 0.02 0.00 -0.01 -0.11 -0.04 -0.11 -0.08 0.20 64 1 0.02 0.02 -0.02 0.04 -0.10 -0.02 0.21 0.10 -0.12 65 1 -0.01 0.00 0.02 0.32 0.14 -0.29 0.03 -0.03 0.09 66 6 0.00 0.00 0.01 -0.08 -0.04 -0.04 -0.03 0.07 0.11 67 1 0.01 0.01 0.02 0.13 0.08 0.29 0.13 -0.07 0.21 68 1 0.00 0.01 0.01 0.02 0.02 -0.34 -0.01 -0.12 -0.26 69 1 0.00 0.00 -0.02 0.07 -0.01 -0.25 0.19 0.01 0.36 70 6 0.00 0.00 0.00 0.03 -0.07 0.07 0.09 -0.08 -0.05 71 1 -0.01 0.02 0.00 -0.24 0.20 -0.10 0.26 -0.03 0.17 72 1 0.03 -0.01 0.01 0.28 -0.07 -0.04 0.33 -0.13 0.18 73 1 -0.01 0.01 0.00 0.31 -0.04 -0.02 -0.25 0.20 0.02 74 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 75 1 0.01 0.01 -0.01 0.03 0.01 -0.02 0.06 0.03 -0.03 76 1 -0.02 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 77 1 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 78 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 79 1 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.02 0.00 0.03 80 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 81 1 0.00 0.00 0.03 0.00 -0.01 -0.05 0.00 0.00 -0.05 82 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 83 1 -0.01 0.01 0.00 0.02 0.04 0.00 0.04 0.07 0.00 84 1 0.00 0.03 0.00 -0.01 -0.04 -0.02 -0.01 -0.08 -0.03 85 1 -0.01 -0.03 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 950.5162 951.3383 955.7794 Red. masses -- 1.6952 1.7124 1.6860 Frc consts -- 0.9024 0.9131 0.9075 IR Inten -- 3.9294 16.7339 2.9017 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.04 0.00 0.01 -0.07 0.01 -0.01 0.02 -0.01 6 7 0.02 -0.03 0.00 -0.04 0.05 -0.01 0.01 -0.01 0.00 7 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 8 6 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.02 0.00 9 6 0.02 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.00 10 1 -0.08 0.01 0.14 -0.05 0.00 0.06 -0.02 -0.02 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 12 6 -0.02 0.00 0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 13 1 0.07 0.00 -0.12 0.06 0.00 -0.03 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 15 6 0.02 0.02 0.00 -0.03 -0.02 -0.01 0.02 -0.02 0.01 16 1 -0.02 0.01 0.04 0.00 0.02 -0.02 -0.01 -0.05 0.01 17 6 -0.02 -0.02 0.01 0.04 0.03 -0.02 -0.02 0.00 0.01 18 1 0.07 -0.01 0.07 -0.11 0.00 -0.13 0.02 0.01 0.04 19 6 0.00 -0.01 -0.05 0.00 0.02 0.09 0.01 0.00 -0.02 20 1 -0.17 -0.04 0.06 0.28 0.10 -0.10 -0.06 -0.03 0.03 21 1 0.12 0.08 0.07 -0.20 -0.15 -0.13 0.06 0.04 0.04 22 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.00 -0.01 0.01 23 1 0.06 0.07 0.07 -0.09 -0.13 -0.12 0.03 0.03 0.04 24 1 0.00 -0.05 -0.02 0.02 0.10 0.03 -0.01 -0.04 -0.02 25 6 0.00 0.02 0.01 0.01 -0.04 -0.02 0.00 0.01 0.01 26 1 -0.06 0.03 0.00 0.10 -0.05 0.01 -0.04 0.02 -0.01 27 1 0.10 -0.01 0.07 -0.18 0.01 -0.13 0.06 -0.01 0.04 28 6 0.00 0.01 -0.05 0.01 -0.01 0.09 0.00 0.00 -0.03 29 1 -0.16 -0.07 0.07 0.27 0.15 -0.13 -0.07 -0.05 0.04 30 1 0.15 0.06 0.07 -0.26 -0.11 -0.13 0.08 0.02 0.04 31 6 -0.03 -0.02 0.02 0.04 0.02 -0.02 -0.02 -0.01 0.01 32 1 0.03 0.05 0.07 -0.06 -0.10 -0.12 0.02 0.03 0.04 33 6 0.01 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.00 0.00 34 1 -0.01 0.02 0.04 0.01 -0.02 -0.06 0.01 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.00 -0.01 37 1 0.00 -0.01 -0.05 0.00 0.01 0.09 -0.01 -0.01 0.07 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 40 1 -0.01 0.00 0.05 0.01 0.01 -0.09 0.02 0.01 -0.07 41 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.02 0.03 -0.02 -0.03 -0.01 0.01 -0.01 45 1 -0.01 -0.04 0.01 0.00 0.05 -0.01 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.04 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 61 6 -0.06 -0.01 0.09 -0.01 0.01 0.07 0.07 0.10 0.04 62 6 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 63 1 0.05 0.06 -0.06 -0.02 -0.04 0.01 0.00 0.00 -0.01 64 1 -0.06 0.00 0.03 0.01 -0.02 0.00 -0.01 0.00 0.00 65 1 -0.09 -0.03 0.05 0.06 0.02 -0.05 -0.01 0.00 0.00 66 6 0.02 -0.02 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 67 1 -0.07 0.00 -0.12 0.04 0.00 0.07 -0.01 0.02 0.00 68 1 0.00 0.04 0.15 0.00 -0.02 -0.10 0.00 0.01 0.02 69 1 -0.07 0.00 -0.06 0.04 0.00 0.03 0.00 0.00 -0.02 70 6 -0.03 0.04 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 71 1 -0.02 -0.03 -0.03 0.02 0.01 0.02 0.01 -0.01 0.00 72 1 -0.15 0.05 -0.04 0.06 -0.02 0.02 -0.01 0.00 0.00 73 1 0.00 -0.04 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 74 6 0.11 0.00 -0.02 0.06 0.00 0.01 -0.05 0.05 0.06 75 1 0.26 0.10 -0.18 0.15 0.04 -0.13 -0.23 -0.16 0.05 76 1 -0.01 0.05 -0.07 0.03 0.04 -0.09 0.26 -0.01 -0.16 77 1 -0.07 0.05 -0.01 -0.13 0.00 0.03 -0.22 -0.17 0.10 78 6 -0.05 0.01 -0.08 -0.03 0.02 -0.08 0.03 0.07 -0.06 79 1 0.07 -0.05 0.11 0.02 -0.06 -0.03 -0.06 -0.15 -0.30 80 1 0.08 -0.04 -0.08 0.05 -0.04 0.02 0.02 -0.06 0.37 81 1 0.00 -0.03 -0.33 -0.02 -0.05 -0.25 -0.09 -0.12 -0.21 82 6 -0.04 0.00 0.07 -0.02 -0.03 0.05 0.02 -0.14 -0.01 83 1 0.16 0.35 0.00 0.08 0.27 0.00 -0.12 0.05 -0.02 84 1 -0.06 -0.35 -0.17 -0.06 -0.20 -0.14 -0.09 0.08 -0.07 85 1 0.08 0.04 -0.11 0.00 -0.10 -0.12 -0.18 -0.45 -0.14 86 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 106 107 108 A A A Frequencies -- 958.0985 965.2096 970.3385 Red. masses -- 1.3589 1.3453 1.3402 Frc consts -- 0.7349 0.7384 0.7435 IR Inten -- 0.9188 1.9987 13.0982 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 7 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.06 0.00 -0.10 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 -0.34 -0.02 0.54 0.01 0.00 -0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.06 0.00 0.09 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 0.35 0.00 -0.53 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 -0.10 0.01 0.15 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.04 0.00 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.06 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 21 1 0.04 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 24 1 0.01 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 27 1 0.03 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 28 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 29 1 -0.05 0.00 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 30 1 0.04 0.00 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 31 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.03 -0.02 -0.02 -0.01 0.00 0.00 0.00 33 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 35 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.10 -0.09 0.62 0.00 0.00 0.01 0.00 0.00 0.01 38 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 -0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.11 0.08 -0.60 0.00 0.00 -0.01 0.00 0.00 0.00 41 6 0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.02 0.03 -0.15 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.00 -0.01 0.00 -0.11 0.00 0.17 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.06 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.08 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.07 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.13 0.40 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.26 -0.17 0.43 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.07 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.06 -0.17 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.15 -0.38 60 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 61 6 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 62 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 63 1 0.00 -0.03 -0.04 -0.01 -0.01 0.02 -0.06 -0.06 0.12 64 1 -0.05 -0.07 0.03 0.01 0.00 -0.01 0.13 0.05 -0.07 65 1 0.08 0.04 -0.11 0.01 0.00 0.00 0.05 -0.01 0.04 66 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 67 1 0.01 0.07 0.08 -0.01 0.00 -0.01 -0.05 -0.02 -0.10 68 1 0.03 0.06 0.02 0.00 0.00 0.01 -0.01 0.00 0.11 69 1 -0.03 0.00 -0.19 -0.01 0.00 0.00 -0.04 0.00 0.04 70 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 71 1 -0.09 0.05 -0.05 -0.01 0.01 -0.01 -0.09 0.05 -0.05 72 1 0.01 0.01 -0.07 0.01 0.00 -0.01 0.04 0.00 -0.04 73 1 0.10 -0.04 -0.01 0.02 0.00 0.00 0.11 -0.03 -0.01 74 6 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 75 1 0.02 0.01 -0.01 -0.10 -0.03 0.09 0.00 0.01 0.02 76 1 -0.02 0.00 0.01 0.03 -0.02 0.04 -0.04 -0.01 0.04 77 1 0.01 0.01 -0.01 0.10 -0.01 -0.02 0.05 0.02 -0.02 78 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.01 0.01 0.00 79 1 0.01 0.02 0.04 -0.04 0.02 -0.09 -0.02 -0.01 -0.06 80 1 0.00 0.01 -0.05 -0.05 0.02 0.00 -0.01 -0.01 0.06 81 1 0.01 0.02 0.02 -0.01 0.01 0.14 -0.02 -0.02 0.01 82 6 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 83 1 0.01 -0.02 0.00 -0.02 -0.06 0.00 0.02 0.05 0.00 84 1 0.01 0.00 0.01 0.01 0.04 0.02 -0.01 -0.05 -0.03 85 1 0.02 0.05 0.02 -0.02 0.01 0.05 0.01 0.00 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.07 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 0.14 109 110 111 A A A Frequencies -- 971.1348 975.0049 984.2128 Red. masses -- 1.2376 1.2179 2.3511 Frc consts -- 0.6877 0.6821 1.3419 IR Inten -- 2.9101 0.7205 10.1900 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.00 10 1 0.02 0.00 -0.03 -0.02 0.00 0.04 0.03 -0.03 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 13 1 -0.02 0.00 0.03 0.03 0.00 -0.04 -0.02 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 16 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.16 0.01 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.24 -0.01 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.28 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 0.11 24 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.15 -0.33 -0.24 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.02 -0.01 26 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.42 0.05 -0.26 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.08 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.01 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.09 0.01 30 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.22 -0.21 0.00 31 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.06 0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.09 -0.04 33 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 34 1 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.04 0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 40 1 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.03 41 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 42 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.03 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.03 0.00 45 1 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.06 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 49 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.09 0.05 -0.14 -0.01 0.00 0.01 0.01 0.00 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.09 0.06 -0.15 -0.01 0.00 0.01 0.00 0.00 -0.01 56 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.04 -0.02 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.09 -0.05 0.13 0.01 0.00 -0.01 0.00 0.00 0.01 60 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.01 0.01 62 6 -0.06 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.01 0.00 63 1 -0.17 -0.14 0.32 -0.06 -0.05 0.12 -0.03 -0.04 0.03 64 1 0.34 0.13 -0.18 0.13 0.05 -0.07 0.01 -0.02 0.00 65 1 0.12 -0.03 0.12 0.03 -0.01 0.06 0.05 0.01 -0.03 66 6 0.06 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 67 1 -0.14 -0.04 -0.27 -0.06 -0.01 -0.11 0.00 -0.03 -0.03 68 1 -0.03 0.00 0.30 -0.01 0.00 0.12 -0.01 -0.03 -0.03 69 1 -0.11 0.00 0.11 -0.03 0.00 0.04 0.01 0.00 0.06 70 6 0.00 -0.03 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 71 1 -0.25 0.15 -0.13 -0.08 0.05 -0.04 -0.01 0.01 0.00 72 1 0.11 -0.01 -0.11 0.04 0.00 -0.04 0.01 0.00 -0.01 73 1 0.30 -0.08 -0.03 0.10 -0.03 -0.01 0.02 -0.01 0.00 74 6 -0.01 -0.01 -0.02 0.04 0.04 0.05 0.01 -0.01 0.01 75 1 0.00 0.03 0.05 0.03 -0.08 -0.17 0.08 0.04 -0.05 76 1 -0.08 -0.01 0.08 0.25 0.04 -0.27 -0.06 0.01 0.00 77 1 0.11 0.05 -0.03 -0.36 -0.16 0.11 -0.05 0.02 0.01 78 6 0.02 0.01 0.00 -0.07 -0.04 -0.01 0.00 -0.02 -0.01 79 1 -0.04 -0.02 -0.12 0.12 0.10 0.37 -0.01 0.03 -0.01 80 1 -0.02 -0.01 0.12 0.08 0.02 -0.35 -0.02 0.02 -0.08 81 1 -0.03 -0.03 0.03 0.10 0.08 -0.13 0.01 0.02 0.06 82 6 -0.01 0.00 0.02 0.03 0.00 -0.05 0.00 0.01 0.00 83 1 0.05 0.10 0.00 -0.13 -0.27 0.00 0.01 0.01 0.00 84 1 -0.02 -0.10 -0.05 0.04 0.26 0.14 0.00 0.00 0.00 85 1 0.02 0.00 -0.04 -0.07 -0.04 0.11 0.00 0.01 0.00 86 1 0.01 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 87 1 0.02 0.03 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1003.3311 1004.7566 1005.3824 Red. masses -- 2.9952 1.4905 2.5554 Frc consts -- 1.7765 0.8866 1.5219 IR Inten -- 11.7236 1.0574 2.0192 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.03 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 4 8 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.02 0.01 5 7 -0.04 -0.01 -0.02 0.00 0.00 0.02 -0.04 0.03 -0.01 6 7 0.02 0.03 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 7 6 -0.05 0.13 -0.03 0.02 -0.01 -0.01 -0.03 0.10 -0.03 8 6 -0.08 0.13 -0.03 0.01 -0.01 -0.01 -0.05 0.10 -0.03 9 6 -0.01 -0.09 -0.04 -0.05 0.01 0.08 -0.04 -0.07 0.03 10 1 -0.07 -0.11 0.15 0.30 0.02 -0.47 0.16 -0.07 -0.21 11 6 0.04 0.04 0.06 0.05 0.00 -0.10 0.07 0.03 -0.02 12 6 0.01 0.02 -0.01 -0.03 0.00 0.05 -0.03 0.02 0.02 13 1 -0.06 0.00 0.06 0.21 0.00 -0.31 0.10 0.00 -0.20 14 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 -0.02 -0.02 0.00 15 6 0.04 -0.14 0.03 0.02 0.01 -0.05 0.05 -0.10 0.01 16 1 0.02 -0.23 -0.04 -0.15 0.02 0.21 -0.07 -0.21 0.09 17 6 -0.02 0.07 -0.01 0.00 0.00 0.00 -0.01 0.04 0.00 18 1 -0.02 0.10 0.00 0.00 -0.03 -0.01 0.01 0.05 0.01 19 6 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 20 1 0.08 -0.10 0.00 0.00 0.03 0.00 0.01 -0.17 0.02 21 1 0.04 -0.03 0.01 0.00 0.00 0.00 0.06 -0.09 0.02 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 0.00 23 1 0.01 0.01 0.00 0.00 -0.03 0.00 0.00 0.04 -0.01 24 1 0.00 -0.03 0.00 0.00 0.00 -0.02 0.05 0.08 0.06 25 6 0.02 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.01 26 1 0.05 0.00 0.04 -0.02 0.00 0.00 0.11 0.00 0.08 27 1 0.04 -0.02 0.02 -0.01 -0.01 -0.01 0.05 -0.02 0.01 28 6 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.05 0.03 -0.02 29 1 -0.05 -0.08 0.02 0.04 -0.02 -0.01 -0.15 0.11 0.01 30 1 0.02 -0.03 0.02 0.00 -0.05 -0.01 -0.04 0.14 0.01 31 6 -0.03 0.04 0.00 -0.01 0.02 0.00 0.03 -0.03 0.01 32 1 0.00 0.05 0.02 -0.02 0.00 -0.02 0.05 0.00 0.03 33 6 0.07 -0.11 0.01 0.03 -0.05 0.00 -0.06 0.11 0.01 34 1 0.18 -0.13 -0.04 0.08 -0.06 0.03 -0.20 0.14 -0.06 35 6 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 36 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 37 1 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.04 -0.02 0.02 38 6 -0.06 -0.02 0.00 -0.02 -0.01 -0.01 0.05 0.01 0.01 39 6 0.08 -0.04 0.00 0.03 -0.02 0.00 -0.07 0.04 -0.01 40 1 0.05 -0.07 0.07 0.02 -0.03 0.00 -0.05 0.07 -0.01 41 6 -0.03 0.12 0.02 -0.01 0.05 0.01 0.03 -0.12 -0.01 42 6 -0.06 0.11 0.01 -0.03 0.05 0.00 0.06 -0.10 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.12 0.13 -0.04 -0.05 0.05 0.01 0.11 -0.10 -0.02 45 1 0.09 0.20 -0.14 -0.33 -0.01 0.50 -0.17 0.14 0.25 46 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 -0.01 -0.04 0.07 0.00 0.01 -0.02 0.02 0.02 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 0.03 0.01 0.00 -0.03 0.01 0.00 -0.02 54 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.02 58 1 -0.02 -0.01 0.03 0.02 0.01 -0.03 0.01 0.01 -0.02 59 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 60 6 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.03 0.01 61 6 0.03 -0.02 0.03 0.00 0.00 -0.01 0.03 -0.01 0.02 62 6 0.03 -0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.03 0.02 63 1 0.10 0.14 -0.07 0.04 0.06 -0.02 -0.08 -0.12 0.05 64 1 0.01 0.10 -0.04 0.01 0.05 -0.02 -0.03 -0.10 0.05 65 1 -0.18 -0.05 0.13 -0.07 -0.02 0.06 0.15 0.05 -0.13 66 6 0.00 -0.05 0.02 0.00 -0.02 0.01 0.00 0.04 -0.02 67 1 0.02 0.09 0.13 0.01 0.04 0.05 -0.01 -0.09 -0.11 68 1 0.05 0.10 0.10 0.02 0.04 0.04 -0.05 -0.09 -0.10 69 1 -0.06 0.01 -0.23 -0.02 0.00 -0.10 0.05 0.00 0.22 70 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 72 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 73 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 74 6 0.01 -0.04 0.03 0.00 -0.01 0.00 0.01 -0.04 0.03 75 1 0.20 0.10 -0.13 0.02 0.02 -0.01 0.18 0.08 -0.13 76 1 -0.16 0.02 0.01 -0.03 0.00 0.01 -0.14 0.02 0.00 77 1 -0.13 0.05 0.03 -0.01 0.01 0.00 -0.15 0.04 0.04 78 6 0.03 -0.05 -0.02 -0.01 0.01 0.01 0.02 -0.03 -0.02 79 1 -0.07 0.08 -0.15 0.02 -0.03 0.03 -0.03 0.05 -0.07 80 1 -0.11 0.06 -0.19 0.03 -0.02 0.06 -0.06 0.03 -0.12 81 1 0.02 0.06 0.28 0.00 -0.02 -0.07 0.01 0.04 0.15 82 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.03 0.03 0.00 0.00 0.01 0.00 0.02 0.00 0.00 84 1 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 85 1 0.01 0.02 0.00 0.01 0.00 -0.03 0.01 0.01 -0.01 86 1 0.00 -0.03 0.04 0.00 0.01 -0.02 0.00 0.02 -0.03 87 1 0.00 0.00 -0.05 0.00 -0.01 0.03 -0.01 -0.01 0.03 115 116 117 A A A Frequencies -- 1007.4767 1013.8382 1018.5284 Red. masses -- 1.3512 1.4140 1.6032 Frc consts -- 0.8081 0.8563 0.9799 IR Inten -- 0.7661 5.4099 8.2094 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.05 7 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 -0.04 0.00 0.05 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 -0.03 0.00 0.04 -0.01 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 -0.01 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 18 1 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.08 -0.01 -0.05 19 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.03 -0.02 0.00 0.00 0.00 0.00 0.06 -0.03 -0.01 21 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 0.02 -0.02 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 23 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.03 0.04 -0.03 24 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.04 0.02 25 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 26 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.07 -0.01 0.00 27 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.02 0.05 0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 30 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 32 1 -0.03 0.02 -0.02 0.00 0.01 0.00 -0.07 0.04 -0.05 33 6 0.00 0.00 -0.06 0.00 -0.01 0.00 0.01 0.00 -0.15 34 1 -0.02 0.00 0.36 0.01 -0.01 0.01 -0.03 0.00 0.82 35 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 0.05 36 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.01 0.01 -0.05 37 1 0.06 0.05 -0.34 0.00 0.00 0.01 -0.04 -0.03 0.30 38 6 0.02 0.01 -0.11 0.00 0.00 0.00 -0.01 0.00 0.05 39 6 -0.01 -0.01 0.09 0.00 0.00 0.00 0.01 0.00 -0.02 40 1 0.10 0.06 -0.54 0.00 0.00 0.01 -0.02 -0.02 0.14 41 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 43 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 44 1 -0.11 -0.08 0.62 0.00 0.01 -0.01 0.05 0.03 -0.25 45 1 0.01 0.01 -0.01 0.04 0.01 -0.06 0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.05 -0.02 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.03 -0.01 0.05 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.05 0.20 -0.34 -0.02 -0.01 0.02 49 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.07 -0.05 0.02 -0.05 -0.03 -0.05 51 6 0.00 0.00 0.00 0.03 0.06 -0.04 -0.01 0.07 0.04 52 6 0.00 0.00 0.00 0.04 0.02 -0.06 -0.01 0.01 0.01 53 1 0.00 0.00 0.00 0.14 0.05 -0.33 -0.06 -0.08 -0.01 54 6 0.00 0.00 0.00 -0.04 -0.03 0.07 0.00 -0.01 -0.02 55 1 0.00 0.00 0.00 -0.17 -0.08 0.33 0.05 0.09 -0.01 56 6 0.00 0.00 0.00 0.04 -0.02 0.01 0.05 -0.04 0.02 57 1 0.00 0.00 0.00 -0.19 -0.14 0.36 0.04 0.03 -0.04 58 1 0.00 0.00 0.00 0.22 0.13 -0.35 -0.03 -0.04 0.04 59 1 0.00 0.00 0.00 0.04 -0.01 0.03 0.05 -0.04 0.03 60 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 64 1 -0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 65 1 0.03 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.02 0.03 0.00 0.01 0.01 0.00 0.00 0.00 68 1 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 -0.06 0.13 -0.18 -0.01 -0.01 0.01 87 1 0.00 0.00 0.00 -0.03 -0.06 0.29 0.02 0.02 -0.02 118 119 120 A A A Frequencies -- 1018.8427 1023.4710 1024.6086 Red. masses -- 3.4092 1.5159 1.4036 Frc consts -- 2.0851 0.9355 0.8682 IR Inten -- 6.7150 3.6648 16.7936 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 -0.03 0.02 0.04 0.00 0.00 0.00 6 7 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 0.00 0.07 0.01 0.00 -0.02 11 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.01 -0.16 0.00 0.23 0.01 0.00 -0.02 14 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.10 0.00 -0.15 -0.01 0.00 0.01 16 1 0.01 0.01 -0.01 -0.51 -0.01 0.73 0.03 0.01 -0.04 17 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.05 0.00 0.03 0.03 -0.10 -0.01 0.00 0.00 0.00 19 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.03 -0.01 0.01 0.05 -0.06 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 0.02 -0.03 0.02 0.02 -0.05 0.01 0.00 0.00 0.00 24 1 0.01 0.03 -0.01 0.02 0.08 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 26 1 -0.04 0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.00 27 1 0.01 -0.03 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.01 0.07 -0.02 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 -0.04 -0.03 -0.02 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.04 -0.03 0.03 -0.02 -0.04 -0.03 0.00 0.00 0.00 33 6 -0.01 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.02 0.00 -0.50 0.00 0.00 -0.04 -0.01 0.01 -0.02 35 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.02 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.01 38 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 -0.08 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 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 44 1 -0.03 -0.02 0.15 0.00 0.00 0.01 0.00 0.00 0.01 45 1 0.00 0.00 0.00 0.10 -0.01 -0.16 -0.01 0.00 0.02 46 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.06 0.03 0.04 47 6 0.00 -0.01 0.01 0.01 0.00 -0.01 0.05 0.01 -0.08 48 1 -0.05 0.00 -0.02 -0.01 -0.03 0.05 -0.11 -0.31 0.53 49 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 50 6 -0.16 -0.12 -0.18 0.00 0.00 0.00 -0.03 -0.02 0.02 51 6 -0.03 0.23 0.13 0.00 0.00 0.00 0.03 0.06 -0.03 52 6 -0.02 0.03 0.05 0.00 0.00 0.00 0.03 0.06 -0.03 53 1 -0.20 -0.27 -0.04 0.00 0.00 0.00 0.11 -0.01 -0.15 54 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 -0.03 -0.03 0.01 55 1 0.18 0.33 -0.06 0.00 0.00 0.01 -0.14 -0.07 0.30 56 6 0.19 -0.12 0.06 0.00 0.00 0.00 0.00 -0.03 0.02 57 1 0.16 0.11 -0.17 0.00 0.00 0.01 -0.16 -0.05 0.26 58 1 -0.10 -0.13 0.14 0.00 0.00 -0.01 0.10 -0.01 -0.16 59 1 0.16 -0.15 0.13 0.00 0.00 0.00 0.07 0.00 -0.13 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.05 -0.02 0.01 0.01 -0.01 0.01 0.09 -0.18 0.24 87 1 0.07 0.07 -0.02 0.01 0.01 -0.04 0.04 0.07 -0.40 121 122 123 A A A Frequencies -- 1040.1045 1050.1224 1051.0561 Red. masses -- 1.3297 1.4801 1.4985 Frc consts -- 0.8476 0.9616 0.9753 IR Inten -- 0.4734 0.2553 0.3156 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 8 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.04 -0.02 0.02 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 -0.04 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 -0.01 13 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.03 0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 16 1 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.00 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.02 -0.04 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.04 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 28 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 31 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 0.01 0.00 33 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.02 0.00 34 1 0.00 0.00 0.00 0.04 -0.03 0.01 0.02 -0.02 0.00 35 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 37 1 0.00 0.00 0.00 0.08 -0.03 0.00 0.03 -0.01 0.00 38 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.01 41 6 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.02 0.01 42 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 45 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 0.01 -0.03 46 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 47 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 48 1 -0.01 0.04 -0.07 0.01 0.00 -0.01 -0.05 0.00 0.01 49 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 50 6 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 51 6 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 52 6 0.04 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.03 -0.01 53 1 0.08 0.06 -0.15 0.00 0.00 0.00 -0.03 0.04 0.00 54 6 0.05 0.03 -0.07 0.00 0.00 0.00 0.01 0.02 0.02 55 1 0.11 0.08 -0.21 0.01 0.00 0.00 -0.04 -0.01 -0.01 56 6 -0.05 -0.04 0.09 0.00 0.00 0.00 0.02 -0.01 0.01 57 1 -0.24 -0.15 0.37 0.00 0.00 0.00 -0.04 -0.02 -0.04 58 1 -0.26 -0.13 0.42 0.00 0.00 0.00 -0.01 0.07 0.01 59 1 0.32 0.19 -0.50 0.00 0.00 0.00 0.02 0.00 0.02 60 6 0.00 0.00 0.00 0.06 -0.01 0.02 0.03 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.05 0.02 62 6 0.00 0.00 0.00 0.02 0.02 0.06 0.00 0.02 0.03 63 1 0.00 0.00 0.00 0.02 -0.04 -0.13 -0.02 -0.05 -0.03 64 1 0.00 0.00 0.00 -0.23 -0.18 0.16 -0.08 -0.10 0.07 65 1 0.00 0.00 0.00 0.07 0.06 -0.17 0.07 0.04 -0.10 66 6 0.00 0.00 0.00 0.04 0.03 -0.04 0.02 0.00 -0.01 67 1 0.00 0.00 0.00 -0.09 -0.09 -0.28 -0.04 -0.01 -0.10 68 1 0.00 0.00 0.00 -0.04 -0.07 0.10 0.00 0.00 0.09 69 1 0.00 0.00 0.00 -0.03 0.00 0.17 -0.03 0.00 0.02 70 6 0.00 0.00 0.00 -0.08 -0.09 -0.04 -0.03 -0.03 -0.02 71 1 0.00 0.00 0.00 -0.19 0.30 0.04 -0.05 0.10 0.03 72 1 0.00 0.00 0.00 0.45 -0.15 0.11 0.17 -0.06 0.05 73 1 0.00 0.00 0.00 -0.20 0.32 -0.05 -0.11 0.13 -0.02 74 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.06 75 1 0.00 0.00 0.00 -0.02 0.01 0.04 0.10 0.01 -0.14 76 1 0.00 0.00 0.00 -0.04 -0.01 0.05 0.03 0.04 -0.13 77 1 0.00 0.00 0.00 0.11 0.03 -0.04 -0.30 -0.06 0.10 78 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.06 0.00 -0.03 79 1 0.00 0.00 0.00 0.04 -0.01 0.13 -0.10 0.00 -0.30 80 1 0.00 0.00 0.00 0.05 -0.02 -0.01 -0.09 0.02 0.08 81 1 0.00 0.00 0.00 0.01 0.00 -0.10 -0.04 -0.01 0.17 82 6 0.00 0.00 0.00 0.04 0.00 0.02 -0.10 0.00 -0.05 83 1 0.00 0.00 0.00 -0.05 0.11 0.01 0.11 -0.34 -0.02 84 1 0.00 0.00 0.00 -0.02 0.15 -0.01 0.06 -0.35 0.05 85 1 0.00 0.00 0.00 -0.07 -0.16 -0.04 0.17 0.42 0.13 86 1 -0.04 0.02 -0.04 0.00 0.00 0.00 -0.05 -0.01 0.00 87 1 0.03 0.02 0.06 -0.01 -0.01 0.01 0.07 0.06 0.00 124 125 126 A A A Frequencies -- 1053.9901 1059.2778 1065.5612 Red. masses -- 2.0181 1.3919 1.3870 Frc consts -- 1.3209 0.9202 0.9279 IR Inten -- 5.9443 0.0858 1.3001 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 6 0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 9 6 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 10 1 0.00 -0.01 0.00 0.02 0.01 -0.04 0.06 0.00 -0.10 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 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 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 40 1 0.00 0.00 0.01 -0.02 -0.01 0.11 0.01 0.01 -0.03 41 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 0.00 45 1 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 46 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.20 0.07 -0.14 0.00 0.00 0.00 0.02 0.01 -0.02 49 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.03 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.05 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.04 0.15 0.09 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.17 -0.30 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 54 6 -0.07 -0.11 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.30 0.01 0.11 -0.01 0.00 -0.01 -0.01 0.00 -0.01 56 6 -0.11 0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.31 0.14 0.24 -0.02 0.00 -0.01 -0.01 0.00 -0.01 58 1 0.06 -0.44 -0.06 0.00 0.02 0.00 -0.01 0.01 0.00 59 1 -0.12 0.05 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 0.00 0.01 0.01 -0.06 0.00 0.00 0.02 61 6 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.03 0.00 0.05 62 6 0.00 0.01 0.01 -0.06 0.07 0.03 0.02 -0.02 -0.01 63 1 -0.01 -0.02 0.00 -0.22 -0.29 0.17 0.08 0.10 -0.06 64 1 -0.02 -0.03 0.01 0.01 -0.19 0.05 -0.03 0.06 -0.01 65 1 0.03 0.01 -0.03 0.32 0.10 -0.23 -0.11 -0.03 0.07 66 6 0.01 0.00 0.00 0.04 -0.09 0.04 -0.01 0.03 -0.01 67 1 -0.01 0.01 -0.01 -0.03 0.17 0.11 -0.01 -0.05 -0.06 68 1 0.00 0.01 0.03 0.09 0.19 0.33 -0.03 -0.07 -0.11 69 1 -0.01 0.00 -0.02 -0.13 0.00 -0.36 0.05 -0.01 0.14 70 6 0.00 0.00 -0.01 0.02 0.01 -0.06 -0.01 -0.01 0.02 71 1 0.00 0.01 0.01 0.21 -0.11 0.09 -0.08 0.06 -0.03 72 1 0.03 -0.01 0.01 -0.04 -0.01 0.08 0.04 -0.01 -0.02 73 1 -0.03 0.03 0.00 -0.21 0.07 0.01 0.06 0.00 -0.01 74 6 0.00 0.00 0.01 0.00 0.03 -0.02 0.00 0.10 -0.03 75 1 0.01 0.00 -0.02 -0.12 -0.06 0.08 -0.34 -0.19 0.17 76 1 0.02 0.01 -0.03 0.13 -0.01 -0.02 0.40 -0.02 -0.11 77 1 -0.06 -0.02 0.02 0.09 -0.03 -0.02 0.14 -0.15 -0.02 78 6 0.01 0.00 -0.01 0.01 -0.03 -0.01 0.03 -0.09 -0.03 79 1 -0.03 0.00 -0.08 -0.01 0.06 0.01 -0.07 0.15 -0.10 80 1 -0.02 0.01 0.02 -0.04 0.02 -0.13 -0.14 0.08 -0.37 81 1 -0.01 0.00 0.05 0.02 0.03 0.11 0.05 0.10 0.36 82 6 -0.03 0.00 -0.01 0.01 0.00 0.03 -0.03 -0.01 0.05 83 1 0.03 -0.07 -0.01 0.02 0.12 0.01 0.08 0.21 0.01 84 1 0.01 -0.09 0.01 -0.02 -0.02 -0.04 -0.04 -0.18 -0.10 85 1 0.04 0.09 0.03 -0.01 -0.06 -0.04 0.03 -0.02 -0.08 86 1 0.17 0.06 -0.02 0.00 0.00 0.00 0.01 0.02 -0.01 87 1 -0.27 -0.25 0.07 0.00 0.00 -0.01 -0.02 -0.02 0.01 127 128 129 A A A Frequencies -- 1073.2201 1076.2677 1078.8677 Red. masses -- 2.6259 1.3542 2.9694 Frc consts -- 1.7820 0.9242 2.0363 IR Inten -- 21.3708 13.3627 31.5850 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.02 -0.13 0.06 0.00 0.01 0.00 -0.04 0.13 -0.05 6 7 0.01 -0.03 0.01 0.00 0.00 0.00 -0.09 0.13 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 9 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 10 1 -0.07 0.03 -0.05 0.00 0.00 0.01 0.05 -0.03 0.03 11 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 13 1 0.02 -0.03 0.03 0.00 0.01 0.00 -0.01 0.03 -0.02 14 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 15 6 -0.05 -0.01 -0.06 0.00 0.00 0.00 0.06 -0.02 0.04 16 1 -0.09 0.10 0.10 0.00 0.00 0.00 0.02 -0.12 -0.02 17 6 0.11 0.19 0.02 -0.01 -0.01 0.00 0.02 -0.15 -0.02 18 1 0.27 0.20 0.14 -0.01 -0.02 -0.01 0.17 -0.22 0.06 19 6 -0.11 0.05 -0.04 0.00 0.00 0.00 -0.05 0.01 -0.03 20 1 -0.22 0.16 -0.02 0.01 0.00 0.00 -0.27 0.32 -0.01 21 1 0.01 0.05 0.04 0.00 -0.01 0.00 0.06 -0.16 0.00 22 6 0.07 -0.10 0.00 0.00 0.01 0.00 0.03 0.01 0.06 23 1 -0.19 -0.15 -0.16 0.01 0.00 0.01 -0.06 -0.14 -0.03 24 1 0.04 -0.14 0.20 0.00 0.01 -0.01 0.04 0.03 0.06 25 6 -0.03 0.09 0.03 0.00 0.00 0.00 -0.08 0.07 -0.05 26 1 -0.09 0.10 0.10 0.00 0.00 0.00 -0.09 0.08 0.09 27 1 -0.21 -0.04 -0.11 0.01 0.00 0.00 -0.32 -0.05 -0.22 28 6 -0.03 -0.10 -0.05 0.00 0.00 0.00 0.03 -0.11 0.01 29 1 0.04 -0.50 0.06 0.00 0.02 0.00 0.09 -0.16 0.00 30 1 0.02 0.08 0.03 0.00 -0.01 0.00 0.03 -0.06 0.02 31 6 0.04 0.05 -0.02 0.00 0.00 0.00 0.20 -0.01 0.04 32 1 0.11 0.23 0.08 0.00 -0.01 0.00 0.39 0.11 0.20 33 6 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.07 -0.06 -0.01 34 1 -0.05 0.03 0.07 0.00 0.00 0.00 0.04 -0.08 0.06 35 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 37 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.05 0.00 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 41 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 44 1 0.02 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.01 45 1 0.01 0.07 0.00 0.00 -0.01 0.00 0.02 -0.05 0.01 46 6 -0.01 0.01 0.00 -0.05 0.06 -0.02 0.00 0.00 0.00 47 6 0.00 -0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 48 1 0.04 -0.01 0.00 0.40 0.00 -0.08 -0.01 0.01 -0.01 49 6 0.00 -0.01 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.00 0.01 0.04 0.02 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 52 6 -0.01 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 53 1 -0.01 0.01 0.01 -0.01 0.12 0.00 0.00 -0.01 0.00 54 6 0.00 0.01 0.00 0.02 0.04 0.02 0.00 0.00 0.00 55 1 -0.02 0.01 -0.02 -0.20 0.07 -0.11 0.01 0.00 0.00 56 6 0.01 -0.01 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 57 1 -0.03 0.00 -0.03 -0.26 0.03 -0.12 0.02 0.00 0.01 58 1 -0.01 0.02 0.01 -0.03 0.11 0.04 0.00 -0.02 0.00 59 1 0.00 -0.02 0.00 0.01 -0.14 -0.07 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 64 1 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.02 65 1 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 68 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 69 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 70 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 72 1 -0.06 0.02 -0.01 0.01 0.00 0.00 0.03 -0.01 0.01 73 1 0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 74 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 75 1 0.01 0.00 -0.02 0.02 0.01 -0.01 0.02 0.02 0.00 76 1 0.01 0.01 -0.02 -0.03 0.00 0.01 -0.04 0.00 0.03 77 1 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.03 0.02 -0.01 78 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 79 1 -0.01 0.00 -0.04 -0.01 -0.03 -0.02 0.01 0.01 0.04 80 1 -0.01 0.01 0.00 0.01 -0.01 0.03 0.00 0.00 -0.04 81 1 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.01 0.01 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 83 1 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.06 0.00 84 1 0.00 -0.04 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.01 85 1 0.02 0.04 0.01 0.01 0.01 0.01 -0.04 -0.10 -0.03 86 1 0.03 0.00 0.01 0.41 0.06 0.06 -0.01 0.00 0.00 87 1 -0.05 -0.04 -0.01 -0.47 -0.45 -0.05 0.01 0.01 0.01 130 131 132 A A A Frequencies -- 1095.0859 1113.5516 1123.3467 Red. masses -- 1.5562 1.7501 2.1006 Frc consts -- 1.0996 1.2786 1.5618 IR Inten -- 2.2557 42.3392 57.3258 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.02 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.01 -0.05 0.03 0.01 0.04 0.00 6 7 0.01 -0.02 0.00 -0.05 0.07 0.01 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 8 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 0.02 -0.05 9 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.10 0.16 -0.06 10 1 0.00 0.00 0.00 -0.09 0.05 -0.06 -0.45 0.25 -0.29 11 6 0.00 0.00 0.00 0.02 0.00 0.01 0.13 -0.01 0.08 12 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.09 0.01 13 1 -0.01 -0.01 -0.01 -0.03 -0.08 -0.01 -0.22 -0.43 -0.14 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 -0.03 -0.02 15 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.02 0.02 0.01 16 1 -0.02 -0.05 -0.02 -0.03 0.03 0.02 0.03 0.03 0.01 17 6 0.03 0.00 0.04 -0.02 0.09 -0.01 -0.01 -0.04 0.00 18 1 0.06 0.04 0.07 -0.28 0.13 -0.18 0.03 -0.07 0.02 19 6 -0.02 -0.08 0.02 -0.01 -0.07 -0.03 0.01 0.01 0.01 20 1 0.09 -0.25 0.02 0.04 -0.28 0.02 -0.01 0.06 0.00 21 1 0.02 -0.15 0.02 -0.05 0.18 0.03 0.02 -0.04 -0.01 22 6 0.05 0.10 0.04 0.05 0.02 0.03 -0.01 0.01 0.00 23 1 0.07 0.23 0.09 0.15 0.36 0.19 -0.01 -0.05 -0.02 24 1 0.20 0.42 0.28 0.00 -0.07 0.03 -0.01 0.02 -0.03 25 6 -0.10 -0.02 -0.05 -0.03 0.04 -0.03 0.00 -0.01 0.00 26 1 -0.37 0.00 -0.33 -0.21 0.07 -0.04 0.04 -0.02 0.00 27 1 -0.28 0.09 -0.14 0.23 -0.07 0.11 -0.03 0.01 -0.02 28 6 0.08 -0.01 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.01 29 1 0.20 -0.24 0.02 -0.17 0.20 -0.01 0.03 0.01 0.00 30 1 0.05 -0.01 -0.02 0.19 -0.29 0.05 -0.03 0.04 -0.01 31 6 -0.07 -0.01 -0.04 0.12 -0.06 0.02 -0.02 0.00 0.00 32 1 -0.10 0.05 -0.04 0.05 -0.32 -0.10 -0.01 0.04 0.01 33 6 0.02 0.02 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 34 1 0.04 0.01 0.03 0.04 -0.05 -0.01 0.00 0.00 0.00 35 6 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 36 6 0.00 -0.01 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 37 1 0.02 -0.01 0.00 -0.09 0.05 -0.01 0.02 -0.01 0.00 38 6 -0.01 0.00 0.00 0.04 0.02 0.01 -0.01 0.00 0.00 39 6 0.00 0.01 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 40 1 0.01 0.02 0.00 -0.03 -0.12 -0.02 0.01 0.02 0.00 41 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.02 0.01 0.00 0.06 -0.02 0.01 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.02 0.01 0.01 0.22 -0.26 0.15 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 65 1 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 69 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.04 75 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.11 0.02 -0.12 76 1 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.03 -0.08 77 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.16 -0.02 0.05 78 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 79 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.05 0.02 -0.15 80 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.02 0.03 81 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.16 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 83 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 84 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 85 1 0.00 -0.01 0.00 0.02 0.04 0.01 0.03 0.03 0.02 86 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 133 134 135 A A A Frequencies -- 1127.2179 1135.9416 1143.8328 Red. masses -- 1.5426 2.2027 2.1910 Frc consts -- 1.1549 1.6746 1.6889 IR Inten -- 7.3588 71.4493 12.1558 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.04 -0.02 6 7 0.00 0.00 0.00 -0.03 0.01 0.00 -0.04 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 13 1 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.03 0.02 -0.02 -0.08 -0.05 17 6 0.00 0.00 0.00 -0.04 0.03 -0.04 0.12 -0.03 0.11 18 1 0.00 0.00 0.00 -0.16 0.04 -0.12 0.22 -0.07 0.16 19 6 0.00 0.00 0.00 0.02 -0.05 0.00 -0.07 0.08 -0.03 20 1 0.00 0.00 0.00 -0.03 0.05 -0.01 0.02 -0.24 0.02 21 1 0.00 0.01 0.00 0.04 -0.06 0.01 -0.14 0.33 0.00 22 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.04 -0.08 -0.02 23 1 0.00 0.00 0.00 0.05 0.12 0.06 -0.02 -0.09 -0.01 24 1 0.00 0.00 0.00 -0.05 -0.12 -0.04 0.10 0.21 0.10 25 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.08 0.02 0.02 26 1 0.00 0.00 0.00 0.07 0.01 0.06 -0.30 0.06 -0.09 27 1 0.00 0.00 0.00 -0.05 0.00 -0.02 0.25 -0.09 0.11 28 6 0.00 0.00 0.00 0.01 -0.06 -0.01 -0.06 0.07 0.01 29 1 0.00 0.00 0.00 -0.09 0.08 0.00 0.11 -0.08 -0.03 30 1 0.00 0.00 0.00 0.09 -0.15 0.02 -0.10 0.06 -0.02 31 6 0.00 0.00 0.00 0.05 0.04 0.04 0.03 -0.11 -0.08 32 1 0.00 0.00 0.00 0.09 0.07 0.07 -0.08 -0.37 -0.22 33 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.03 -0.01 34 1 0.00 0.00 0.00 -0.05 0.00 -0.02 0.02 -0.04 0.07 35 6 0.00 0.00 0.00 0.04 0.02 0.01 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.06 -0.10 0.00 0.03 -0.02 0.00 37 1 0.00 0.00 0.00 0.58 -0.14 0.07 0.24 -0.03 0.03 38 6 0.00 0.00 0.00 -0.10 -0.09 -0.03 -0.03 -0.04 -0.01 39 6 0.00 0.00 0.00 -0.05 0.18 0.01 -0.02 0.07 0.00 40 1 0.00 0.00 0.00 0.11 0.46 0.08 0.04 0.16 0.03 41 6 0.00 0.00 0.00 0.06 0.05 0.02 0.03 0.04 0.01 42 6 0.00 0.00 0.00 0.05 -0.03 0.00 0.02 -0.01 0.00 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.06 -0.21 -0.03 0.01 -0.15 -0.02 45 1 -0.01 0.01 -0.01 -0.01 0.03 -0.01 0.02 -0.04 0.01 46 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.09 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 49 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.09 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.06 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.29 0.40 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 54 6 -0.08 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.36 -0.12 0.16 0.01 0.00 0.01 -0.01 0.00 0.00 56 6 0.04 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.15 -0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.23 0.24 -0.05 -0.01 0.01 0.00 0.00 -0.01 0.00 59 1 0.21 0.41 0.28 0.01 0.01 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 63 1 0.00 0.00 0.00 -0.01 0.02 0.07 0.00 0.02 0.03 64 1 0.00 0.00 0.00 0.09 0.08 -0.07 0.04 0.04 -0.03 65 1 0.00 0.00 0.00 -0.05 -0.05 0.11 -0.04 -0.02 0.06 66 6 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.01 -0.02 0.00 67 1 0.00 0.00 0.00 0.04 0.05 0.13 0.02 0.02 0.06 68 1 0.00 0.00 0.00 0.03 0.04 -0.07 0.01 0.03 -0.02 69 1 0.00 0.00 0.00 0.02 0.00 -0.13 0.00 0.00 -0.07 70 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 71 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 72 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.01 -0.01 0.00 73 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 75 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 76 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 77 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 80 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 81 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 84 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 85 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.03 -0.01 86 1 -0.02 -0.09 0.07 0.03 0.03 -0.02 0.00 0.00 0.00 87 1 -0.19 -0.17 -0.09 0.02 0.02 -0.02 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1148.5011 1161.9076 1176.1298 Red. masses -- 1.3261 2.4349 1.5016 Frc consts -- 1.0306 1.9368 1.2238 IR Inten -- 110.5197 2.3600 17.5124 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.05 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.06 -0.03 0.03 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.04 0.01 12 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.06 0.00 13 1 0.01 0.01 0.00 0.00 -0.03 -0.01 0.16 0.29 0.10 14 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.03 -0.01 16 1 0.00 0.00 -0.01 0.06 0.02 -0.07 0.00 0.06 0.01 17 6 0.01 0.00 0.00 -0.13 0.05 0.10 0.03 -0.01 0.00 18 1 0.00 0.00 0.00 -0.11 -0.09 0.08 -0.03 -0.05 -0.05 19 6 0.00 0.00 0.00 0.10 0.02 -0.11 -0.02 -0.01 0.01 20 1 0.00 0.00 0.00 -0.12 -0.16 0.08 0.00 0.00 -0.01 21 1 -0.01 0.01 0.00 0.45 -0.10 0.11 -0.08 0.08 -0.01 22 6 0.00 0.00 0.00 -0.07 -0.02 0.10 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.14 -0.26 0.15 0.02 0.08 0.03 24 1 0.00 0.00 0.01 0.06 0.22 -0.13 -0.01 -0.04 0.00 25 6 0.00 0.00 0.00 0.07 0.03 -0.10 -0.01 0.00 0.00 26 1 -0.01 0.00 -0.01 -0.15 0.07 0.12 -0.01 0.00 0.00 27 1 0.01 0.00 0.01 0.01 -0.24 -0.19 0.06 -0.01 0.04 28 6 0.00 0.00 0.00 -0.07 -0.03 0.11 -0.01 -0.01 0.01 29 1 0.00 -0.01 0.00 0.23 -0.03 -0.08 -0.02 0.02 0.00 30 1 0.00 0.00 0.00 -0.24 -0.23 -0.07 0.04 -0.13 0.01 31 6 0.00 0.00 0.00 0.03 0.07 -0.12 0.01 0.04 0.00 32 1 0.00 -0.01 0.00 0.14 0.05 -0.04 -0.06 0.01 -0.05 33 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.02 0.00 34 1 0.01 0.00 -0.01 -0.05 0.01 0.13 0.04 -0.03 -0.02 35 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.05 0.00 37 1 -0.04 0.01 0.00 0.05 -0.02 0.01 0.36 -0.07 0.05 38 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.06 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 40 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 43 8 -0.03 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.04 0.11 0.01 -0.25 0.53 0.02 45 1 0.00 0.01 0.00 -0.03 0.07 -0.02 0.12 -0.39 0.08 46 6 -0.06 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.07 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.03 0.05 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.10 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.01 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.02 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.01 61 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 62 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 63 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.06 -0.01 64 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.06 0.02 65 1 0.00 0.00 -0.01 0.03 0.01 -0.02 0.08 0.04 -0.08 66 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 67 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.04 68 1 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.05 -0.03 69 1 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.00 0.12 70 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 71 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 -0.06 -0.02 72 1 0.01 0.00 0.00 -0.04 0.01 -0.01 -0.11 0.04 -0.02 73 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 75 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.04 76 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 80 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 -0.04 81 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.08 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 83 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.00 84 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.02 85 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.09 -0.03 86 1 0.54 0.57 -0.39 0.02 0.02 -0.01 0.00 0.00 0.00 87 1 0.22 0.23 -0.26 0.01 0.01 -0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1180.0891 1189.0481 1198.5304 Red. masses -- 1.4595 1.1178 1.9984 Frc consts -- 1.1975 0.9312 1.6914 IR Inten -- 129.0471 3.7837 3.1518 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 7 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.05 -0.02 6 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.04 -0.08 -0.02 7 6 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 6 0.04 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.06 0.03 -0.02 0.00 0.00 0.00 0.05 -0.01 0.04 11 6 -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 12 6 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.22 -0.39 -0.14 0.00 0.00 0.00 -0.10 -0.13 -0.07 14 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 -0.02 -0.11 -0.02 0.00 0.00 0.00 -0.05 -0.12 -0.06 17 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.11 -0.08 0.02 18 1 0.04 0.01 0.02 0.00 0.00 0.00 -0.05 -0.17 -0.12 19 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.01 0.02 20 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.06 0.03 -0.02 0.00 0.00 0.00 -0.28 0.33 -0.04 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 23 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.09 0.20 0.13 24 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.03 -0.07 -0.02 25 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.03 26 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.04 0.02 0.04 27 1 0.01 0.02 0.02 0.00 0.00 0.00 0.19 -0.08 0.08 28 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.07 0.05 29 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 30 1 0.01 0.04 0.01 0.00 0.00 0.00 0.05 -0.51 0.00 31 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.20 -0.01 32 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.16 0.19 -0.12 33 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 34 1 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.15 0.05 -0.05 35 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.01 36 6 0.04 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 37 1 0.31 -0.05 0.04 0.00 0.00 0.00 -0.25 0.00 -0.04 38 6 -0.02 0.05 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 39 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.01 41 6 0.00 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.20 0.43 0.02 0.00 0.00 0.00 0.07 -0.14 -0.01 45 1 -0.16 0.51 -0.11 0.00 -0.01 0.00 -0.05 0.17 -0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.07 -0.12 0.00 -0.01 0.01 0.00 54 6 0.00 0.00 0.00 0.03 -0.05 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 -0.01 -0.16 0.01 -0.09 -0.02 0.00 -0.01 56 6 0.00 0.00 0.00 0.02 0.05 0.04 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.39 0.04 -0.23 0.01 0.00 0.01 58 1 0.00 -0.01 0.00 0.26 -0.46 -0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.25 0.52 0.34 -0.01 -0.01 -0.01 60 6 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.02 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 64 1 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 65 1 0.07 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 68 1 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.02 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.01 70 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.08 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.08 -0.04 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 76 1 0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 77 1 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.04 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.01 82 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 84 1 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 85 1 0.04 0.10 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 86 1 0.01 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1209.1061 1229.3383 1232.9423 Red. masses -- 1.1525 1.9212 2.8539 Frc consts -- 0.9927 1.7107 2.5560 IR Inten -- 83.3808 55.2772 103.7169 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.05 0.04 0.02 5 7 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 7 6 -0.01 -0.01 -0.01 -0.02 0.16 0.00 -0.02 0.08 -0.01 8 6 0.01 0.00 0.00 0.00 -0.09 0.00 0.01 -0.04 0.01 9 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.40 0.09 -0.23 -0.22 0.05 -0.13 11 6 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 13 1 0.01 0.00 0.00 0.14 0.18 0.09 0.08 0.10 0.05 14 6 -0.01 -0.01 0.00 0.05 0.09 0.04 0.02 0.03 0.01 15 6 0.00 0.00 0.00 0.01 -0.06 0.01 0.01 -0.03 0.01 16 1 0.01 0.01 0.00 -0.06 -0.21 -0.04 -0.02 -0.11 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 -0.01 -0.01 18 1 0.00 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.05 -0.03 19 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.09 -0.10 0.00 0.03 -0.01 0.00 21 1 0.00 0.00 0.00 -0.03 0.04 -0.01 -0.06 0.06 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.02 0.01 24 1 0.00 0.00 0.00 0.04 0.08 0.05 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.09 0.02 -0.04 -0.01 0.00 0.00 27 1 0.01 0.00 0.00 0.04 -0.01 0.02 0.03 -0.01 0.01 28 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 29 1 0.00 0.00 0.00 0.01 -0.09 0.01 0.01 -0.03 0.00 30 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.08 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 0.04 0.01 32 1 0.00 0.00 0.00 0.08 0.04 0.07 -0.06 0.12 -0.01 33 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 34 1 0.00 0.00 0.00 -0.09 0.01 0.00 0.17 -0.02 -0.03 35 6 0.00 0.00 0.00 0.05 0.02 0.01 -0.13 -0.03 -0.02 36 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.04 0.05 0.01 37 1 -0.02 0.00 0.00 -0.10 -0.02 -0.02 0.19 0.05 0.04 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 39 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.06 -0.01 40 1 0.00 0.00 0.00 0.03 0.05 0.01 -0.09 -0.15 -0.03 41 6 0.00 0.00 0.00 -0.03 0.00 -0.01 0.09 -0.01 0.02 42 6 0.01 0.00 0.00 0.05 0.01 0.01 -0.14 -0.01 -0.03 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 -0.03 0.06 0.00 0.10 -0.14 0.00 45 1 -0.01 0.04 -0.01 0.15 -0.55 0.10 0.06 -0.23 0.04 46 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 48 1 0.10 -0.04 0.03 0.01 0.00 0.01 0.00 -0.01 -0.01 49 6 -0.05 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.26 -0.46 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 54 6 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.48 -0.05 0.27 0.01 0.00 0.01 0.03 0.00 0.02 56 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.40 0.03 -0.24 -0.02 0.00 -0.01 -0.01 0.00 0.00 58 1 -0.19 0.35 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 59 1 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.01 60 6 0.00 0.00 0.00 -0.07 -0.01 -0.01 0.24 0.03 0.01 61 6 0.01 0.00 0.00 0.03 -0.08 -0.02 0.03 -0.04 -0.01 62 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.08 -0.02 -0.03 63 1 0.00 0.00 0.00 0.04 0.02 -0.08 -0.15 -0.09 0.26 64 1 0.00 0.00 0.00 -0.06 -0.01 0.03 0.17 0.01 -0.09 65 1 0.00 0.00 0.00 -0.01 0.02 -0.06 0.05 -0.06 0.18 66 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.09 -0.02 0.01 67 1 0.00 0.00 0.00 -0.04 0.00 -0.07 0.11 0.00 0.24 68 1 0.00 0.00 0.00 -0.01 -0.01 0.09 0.04 0.04 -0.33 69 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.17 -0.01 -0.16 70 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.01 0.01 71 1 0.00 0.00 0.00 0.04 -0.04 0.01 -0.15 0.12 -0.04 72 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 -0.05 73 1 0.00 0.00 0.00 0.02 -0.03 0.01 -0.04 0.10 -0.02 74 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 0.02 0.00 75 1 -0.01 0.00 0.01 -0.10 -0.07 0.01 -0.06 -0.02 0.02 76 1 0.00 0.00 0.01 0.11 0.00 -0.04 0.05 -0.01 0.00 77 1 0.01 0.00 0.00 -0.02 -0.09 0.02 0.00 -0.05 0.00 78 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 79 1 0.00 0.00 0.01 0.02 -0.07 0.01 0.02 -0.03 0.04 80 1 0.01 0.00 -0.01 0.05 -0.03 0.11 0.04 -0.02 0.04 81 1 0.00 0.01 -0.01 -0.03 -0.03 -0.08 -0.01 -0.01 -0.06 82 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 83 1 0.00 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 84 1 0.00 -0.01 0.00 0.02 -0.05 0.02 0.01 -0.04 0.01 85 1 0.00 0.00 0.00 0.08 0.17 0.04 0.05 0.10 0.02 86 1 0.00 -0.04 0.03 -0.01 0.00 0.00 0.05 0.02 0.00 87 1 -0.01 0.00 0.06 0.00 0.00 -0.01 0.01 0.00 0.01 145 146 147 A A A Frequencies -- 1235.6608 1242.0623 1242.6602 Red. masses -- 2.2580 2.6020 2.1195 Frc consts -- 2.0313 2.3650 1.9284 IR Inten -- 69.3520 9.2021 32.8795 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 5 7 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 7 6 -0.07 0.00 -0.05 0.00 0.01 0.00 0.00 0.00 0.01 8 6 0.08 0.04 0.05 -0.01 0.00 0.01 0.01 -0.01 -0.02 9 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.42 0.08 -0.29 -0.03 0.00 0.01 0.05 0.00 -0.01 11 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.22 0.21 0.15 0.02 0.02 0.01 -0.03 -0.03 -0.02 14 6 -0.09 -0.07 -0.06 0.00 0.00 0.00 0.01 0.02 0.01 15 6 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.15 0.07 0.00 -0.01 -0.01 0.00 -0.01 0.00 17 6 0.01 -0.01 0.01 0.01 0.00 0.02 -0.02 0.00 -0.03 18 1 0.02 -0.10 -0.01 0.02 -0.01 0.02 -0.04 0.00 -0.04 19 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 20 1 0.00 0.01 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 21 1 -0.02 0.00 0.00 -0.02 0.03 0.00 0.02 -0.05 -0.01 22 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 23 1 0.00 0.02 0.00 0.02 0.02 0.02 -0.03 -0.03 -0.04 24 1 0.00 0.01 0.01 -0.02 -0.04 -0.02 0.03 0.08 0.04 25 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 26 1 -0.02 0.00 -0.02 0.05 0.00 0.04 -0.09 0.00 -0.07 27 1 0.04 0.00 0.03 -0.03 -0.01 -0.02 0.05 0.01 0.05 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 29 1 0.01 -0.01 0.00 -0.01 0.05 -0.01 0.02 -0.10 0.01 30 1 0.01 -0.05 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 31 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 32 1 -0.03 0.00 -0.02 -0.05 0.01 -0.04 0.08 0.01 0.08 33 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 34 1 0.00 0.00 0.00 -0.06 0.04 0.00 0.15 -0.07 0.01 35 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.07 0.04 -0.01 36 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.03 0.00 37 1 -0.03 0.00 -0.01 0.13 0.01 0.02 -0.18 -0.02 -0.03 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 39 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.02 0.01 40 1 0.04 0.06 0.01 -0.11 -0.18 -0.11 0.22 0.34 0.05 41 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 -0.05 -0.02 42 6 0.00 0.01 0.00 0.01 -0.06 0.00 -0.05 0.10 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.05 0.00 -0.10 0.20 0.01 0.21 -0.39 -0.01 45 1 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 46 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 47 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 48 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 49 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 50 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.03 0.05 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 54 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.07 -0.01 0.04 0.01 -0.01 0.01 -0.02 0.01 -0.01 58 1 0.03 -0.05 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 59 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.02 -0.01 0.00 -0.05 0.02 0.30 -0.01 -0.11 0.13 61 6 0.14 0.09 0.13 0.06 0.00 -0.08 -0.09 -0.02 0.11 62 6 0.01 0.00 0.00 -0.01 0.00 -0.09 -0.01 0.04 -0.03 63 1 0.01 0.01 -0.02 0.01 0.10 0.14 -0.05 -0.05 0.05 64 1 -0.01 -0.01 0.01 0.27 0.18 -0.19 0.15 -0.02 -0.07 65 1 0.02 0.01 -0.02 0.09 -0.03 0.14 0.18 0.04 -0.04 66 6 0.01 0.01 0.00 0.03 -0.02 -0.08 0.01 0.04 -0.04 67 1 0.00 -0.01 -0.02 -0.11 0.00 -0.23 -0.02 -0.10 -0.15 68 1 -0.01 -0.02 0.03 -0.02 -0.04 0.03 -0.06 -0.11 -0.04 69 1 -0.03 0.00 0.02 -0.15 -0.01 -0.13 -0.01 0.00 0.11 70 6 0.01 0.00 0.00 0.02 -0.01 -0.11 0.02 0.04 -0.05 71 1 0.02 -0.02 0.00 0.27 -0.03 0.19 0.15 -0.11 0.04 72 1 -0.02 0.00 0.01 0.03 -0.06 0.25 -0.21 0.04 0.08 73 1 0.00 -0.02 0.00 -0.36 0.12 0.01 -0.17 -0.04 0.03 74 6 -0.06 -0.03 -0.07 -0.02 0.01 0.02 0.03 0.00 -0.03 75 1 -0.10 0.06 0.22 -0.04 -0.03 -0.01 0.06 0.05 0.00 76 1 -0.12 -0.07 0.23 -0.01 0.01 -0.02 0.03 -0.01 0.01 77 1 0.24 0.09 -0.09 -0.08 -0.04 0.03 0.11 0.05 -0.04 78 6 -0.07 -0.02 -0.03 -0.02 -0.01 0.02 0.03 0.01 -0.03 79 1 0.04 0.04 0.17 0.03 0.01 0.12 -0.05 -0.02 -0.18 80 1 0.08 -0.01 -0.24 0.04 -0.01 -0.01 -0.07 0.02 0.05 81 1 0.08 0.06 -0.20 0.03 0.03 0.00 -0.06 -0.05 0.01 82 6 -0.03 -0.03 -0.04 -0.02 0.00 0.03 0.03 0.01 -0.04 83 1 0.01 -0.20 -0.02 0.07 0.09 0.00 -0.11 -0.12 -0.01 84 1 0.04 -0.12 0.05 -0.03 -0.10 -0.06 0.04 0.16 0.09 85 1 0.02 0.07 0.06 0.04 0.02 -0.07 -0.06 -0.03 0.10 86 1 0.00 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 -0.01 87 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 148 149 150 A A A Frequencies -- 1243.2505 1251.7037 1252.9116 Red. masses -- 2.3054 2.5336 1.5048 Frc consts -- 2.0995 2.3388 1.3917 IR Inten -- 21.5362 39.6434 22.2239 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.03 0.01 0.01 0.01 0.00 0.00 0.04 0.00 8 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.02 0.01 -0.08 -0.07 0.01 -0.04 -0.08 0.01 -0.05 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.05 0.02 14 6 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 16 1 -0.02 -0.06 -0.02 -0.01 -0.03 -0.02 -0.03 -0.08 -0.04 17 6 0.01 0.00 0.02 0.01 0.00 0.03 0.04 0.02 0.09 18 1 0.02 0.01 0.02 0.05 0.03 0.06 0.18 0.08 0.21 19 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.04 -0.03 20 1 -0.03 0.01 0.00 -0.06 0.04 0.00 -0.21 0.14 0.01 21 1 -0.02 0.05 0.00 -0.01 0.02 0.01 -0.04 0.09 0.02 22 6 0.00 0.00 0.02 0.01 0.01 0.02 0.02 0.02 0.06 23 1 0.02 0.02 0.03 0.02 0.02 0.03 0.07 0.07 0.10 24 1 -0.02 -0.05 -0.03 -0.04 -0.08 -0.05 -0.12 -0.29 -0.15 25 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.05 26 1 0.06 0.00 0.05 0.11 -0.01 0.06 0.36 -0.04 0.22 27 1 -0.04 -0.01 -0.04 -0.06 0.00 -0.05 -0.21 0.00 -0.16 28 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.07 0.00 0.01 29 1 -0.01 0.07 -0.01 -0.01 0.09 -0.01 -0.05 0.30 -0.04 30 1 -0.01 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.07 -0.02 31 6 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.07 32 1 -0.05 0.02 -0.04 -0.07 -0.04 -0.07 -0.28 -0.12 -0.26 33 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 34 1 -0.11 0.06 -0.01 0.03 -0.01 0.00 0.12 -0.02 0.00 35 6 0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 36 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 1 0.17 0.02 0.03 -0.02 0.00 0.00 -0.03 0.00 -0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 -0.19 -0.30 -0.07 -0.01 -0.01 0.00 0.10 0.15 0.04 41 6 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.03 -0.08 -0.01 0.00 0.01 0.00 -0.03 0.03 0.00 43 8 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 44 1 -0.16 0.31 0.01 0.00 -0.01 0.00 0.07 -0.14 -0.01 45 1 0.02 -0.07 0.01 0.01 -0.04 0.01 0.02 -0.06 0.01 46 6 0.00 0.00 0.00 -0.10 -0.06 -0.07 0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.04 0.14 0.09 -0.01 -0.02 -0.01 48 1 -0.02 0.01 -0.02 -0.21 0.19 0.02 0.04 -0.03 0.00 49 6 0.01 0.00 0.00 0.22 -0.06 0.08 -0.03 0.01 -0.01 50 6 0.00 0.00 0.00 0.05 -0.08 0.00 -0.01 0.01 0.00 51 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.05 0.07 0.00 0.01 -0.01 0.00 53 1 0.01 -0.01 0.00 0.10 -0.17 0.00 -0.01 0.02 0.00 54 6 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.01 0.00 0.01 55 1 0.01 0.00 0.00 -0.32 0.00 -0.20 0.05 0.00 0.03 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.01 -0.01 -0.31 0.11 -0.16 0.04 -0.02 0.02 58 1 -0.02 0.02 0.00 -0.23 0.28 -0.04 0.03 -0.04 0.01 59 1 0.00 0.00 0.00 -0.04 -0.08 -0.05 0.01 0.01 0.01 60 6 0.01 0.08 0.02 0.01 0.00 0.01 -0.03 -0.03 -0.01 61 6 -0.13 -0.03 0.22 0.03 0.03 0.00 -0.01 -0.03 0.00 62 6 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 63 1 0.03 0.06 0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.04 64 1 0.01 0.08 -0.03 0.02 0.00 -0.01 -0.02 -0.03 0.02 65 1 -0.08 -0.04 0.08 0.01 0.00 0.01 0.02 0.02 -0.05 66 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.00 67 1 -0.02 0.06 0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.04 68 1 0.03 0.05 0.02 0.00 0.00 -0.02 -0.02 -0.03 0.03 69 1 -0.04 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.06 70 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 71 1 -0.01 0.06 0.04 0.00 0.00 0.00 0.02 -0.04 -0.01 72 1 0.14 -0.05 0.04 -0.01 0.00 0.00 -0.05 0.02 -0.01 73 1 -0.02 0.08 -0.02 -0.01 0.00 0.00 0.01 -0.04 0.01 74 6 0.04 -0.01 -0.06 -0.01 -0.01 0.00 0.00 0.01 0.00 75 1 0.09 0.09 0.03 0.00 0.02 0.02 -0.02 -0.02 0.00 76 1 0.04 -0.03 0.06 -0.04 -0.01 0.03 0.03 0.00 -0.01 77 1 0.23 0.08 -0.09 0.01 0.02 -0.01 0.00 -0.02 0.00 78 6 0.04 0.02 -0.06 -0.01 -0.01 0.00 0.00 0.01 0.00 79 1 -0.08 -0.05 -0.29 0.01 0.04 0.05 0.00 -0.03 -0.02 80 1 -0.09 0.03 0.05 0.00 0.00 -0.04 0.01 0.00 0.04 81 1 -0.09 -0.09 -0.03 0.03 0.02 -0.03 -0.02 -0.01 -0.01 82 6 0.05 0.01 -0.08 -0.01 -0.01 0.00 0.00 0.01 0.00 83 1 -0.18 -0.24 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 84 1 0.09 0.26 0.16 -0.01 -0.04 -0.02 0.01 0.01 0.01 85 1 -0.10 -0.02 0.19 0.01 0.00 -0.01 0.01 0.04 0.02 86 1 0.02 0.01 0.00 -0.30 0.10 -0.27 0.05 -0.01 0.04 87 1 0.00 0.00 0.00 0.01 0.06 -0.22 0.00 -0.01 0.03 151 152 153 A A A Frequencies -- 1267.6779 1269.1021 1283.6965 Red. masses -- 2.4515 2.2479 1.2708 Frc consts -- 2.3211 2.1332 1.2339 IR Inten -- 86.6008 86.4940 2.4714 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 -0.01 -0.04 0.00 -0.03 -0.01 0.00 0.00 4 8 -0.07 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.01 -0.04 0.01 -0.01 0.00 0.02 6 7 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 6 0.02 0.00 0.01 0.06 -0.03 0.04 0.01 0.01 0.01 8 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.02 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.01 -0.02 11 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.01 0.00 12 6 -0.01 0.00 -0.01 -0.04 0.03 -0.03 0.00 -0.01 0.00 13 1 -0.05 -0.06 -0.03 -0.34 -0.38 -0.22 0.01 0.01 0.00 14 6 0.02 0.01 0.01 0.13 0.10 0.09 0.01 0.00 0.00 15 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 16 1 -0.03 -0.04 -0.02 -0.15 -0.28 -0.11 -0.01 0.02 0.03 17 6 0.00 0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.04 18 1 0.05 0.09 0.07 -0.07 0.10 -0.05 0.17 0.32 0.15 19 6 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.05 0.04 20 1 -0.03 0.01 0.00 0.04 -0.10 0.00 -0.07 0.26 -0.02 21 1 0.02 -0.01 0.01 -0.02 0.10 0.00 -0.13 0.02 -0.02 22 6 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.04 -0.01 23 1 0.00 0.00 0.01 0.01 -0.05 0.02 0.16 0.35 0.18 24 1 -0.02 -0.05 -0.02 0.01 0.02 0.00 -0.14 -0.23 -0.21 25 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.04 -0.02 -0.07 26 1 0.06 0.00 0.03 0.05 0.01 0.05 -0.12 0.00 -0.09 27 1 -0.06 0.01 -0.03 -0.09 -0.01 -0.07 0.24 -0.11 0.04 28 6 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.02 0.05 29 1 -0.02 0.07 0.00 -0.01 0.01 0.00 0.25 -0.23 -0.02 30 1 0.00 0.06 -0.01 -0.02 0.08 0.00 -0.21 0.16 -0.04 31 6 0.00 -0.03 -0.02 0.00 0.00 0.02 -0.02 -0.02 -0.04 32 1 0.04 -0.15 -0.02 -0.01 0.06 0.03 0.31 0.06 0.21 33 6 -0.02 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 34 1 -0.23 0.01 0.02 0.06 0.00 -0.01 -0.01 -0.01 0.05 35 6 0.16 0.06 0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.00 36 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 37 1 -0.61 -0.05 -0.10 0.12 0.01 0.02 0.03 0.00 0.00 38 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 39 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.06 -0.07 -0.02 0.02 0.02 0.01 -0.01 -0.02 0.00 41 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.10 0.10 0.04 -0.03 -0.02 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.15 0.25 0.01 0.03 -0.06 0.00 0.00 0.00 0.00 45 1 0.01 -0.05 0.01 0.07 -0.30 0.04 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 47 6 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 48 1 0.09 -0.03 0.05 0.01 -0.02 -0.01 -0.01 0.00 -0.01 49 6 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 50 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.03 0.00 0.02 0.05 0.00 0.03 0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.04 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.03 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 60 6 0.18 -0.04 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 61 6 0.02 0.04 0.01 0.10 0.16 0.06 0.00 0.01 0.00 62 6 -0.07 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 63 1 -0.12 -0.07 0.16 0.02 0.01 -0.02 0.00 0.00 0.00 64 1 0.15 -0.05 -0.06 -0.03 0.00 0.01 0.00 0.00 0.00 65 1 0.15 -0.01 0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 66 6 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 67 1 0.09 -0.07 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 -0.22 -0.01 -0.01 0.04 0.00 0.00 0.00 69 1 0.16 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 70 6 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 71 1 -0.09 0.07 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 72 1 -0.06 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.08 0.06 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 74 6 -0.01 -0.02 -0.01 -0.04 -0.06 -0.03 0.00 -0.01 0.00 75 1 0.02 0.04 0.03 0.06 0.12 0.11 0.01 0.01 0.00 76 1 -0.03 -0.02 0.04 -0.16 -0.05 0.14 -0.01 0.00 0.00 77 1 0.02 0.04 -0.01 0.08 0.16 -0.05 0.00 0.02 0.00 78 6 -0.01 -0.01 0.00 -0.04 -0.06 -0.02 0.00 -0.01 0.00 79 1 0.00 0.03 0.03 0.00 0.12 0.12 0.00 0.01 0.00 80 1 0.00 0.00 -0.06 0.01 0.00 -0.25 -0.01 0.00 -0.01 81 1 0.03 0.03 0.01 0.11 0.11 0.01 0.01 0.01 0.01 82 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 83 1 -0.01 -0.03 0.00 -0.01 -0.11 0.00 -0.01 0.00 0.00 84 1 0.00 -0.02 -0.01 0.00 -0.12 -0.03 0.00 0.00 -0.01 85 1 -0.01 -0.02 -0.01 -0.03 -0.08 -0.03 0.00 -0.01 0.00 86 1 -0.03 -0.03 0.01 0.03 0.00 0.02 0.01 0.00 0.01 87 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 154 155 156 A A A Frequencies -- 1285.0838 1288.9914 1298.7852 Red. masses -- 1.4927 1.3383 2.3674 Frc consts -- 1.4524 1.3101 2.3528 IR Inten -- 238.6668 0.5383 20.7022 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.02 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.00 6 7 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.07 0.02 8 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.11 -0.08 0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.04 10 1 0.04 -0.01 0.02 0.01 0.00 0.00 -0.49 0.09 -0.30 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.02 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.06 -0.01 13 1 -0.01 -0.01 -0.01 0.06 0.06 0.04 0.14 0.15 0.09 14 6 0.00 0.01 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.01 0.04 0.03 0.01 0.03 0.00 17 6 0.00 0.00 0.00 0.03 -0.02 -0.06 0.00 -0.01 0.00 18 1 0.01 0.00 0.00 -0.21 0.08 -0.20 -0.05 0.00 -0.02 19 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.01 20 1 0.00 0.01 0.00 0.12 -0.27 0.01 0.00 -0.02 0.00 21 1 0.00 -0.01 0.00 -0.19 0.50 -0.01 0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.05 -0.03 0.07 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.13 -0.01 0.18 -0.02 -0.05 -0.02 24 1 0.00 -0.01 -0.01 0.01 0.09 -0.05 0.02 0.05 0.03 25 6 0.00 0.00 0.00 0.04 0.03 -0.05 0.00 0.00 0.01 26 1 0.00 0.00 0.00 0.08 0.03 0.14 0.01 0.00 0.01 27 1 0.02 0.00 0.01 -0.27 -0.07 -0.26 -0.03 0.01 0.00 28 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 29 1 0.01 -0.01 0.00 0.06 -0.11 0.00 -0.02 0.02 0.00 30 1 -0.01 -0.01 0.00 -0.16 0.39 -0.02 0.03 -0.02 0.00 31 6 0.00 0.00 0.00 -0.01 -0.03 0.07 0.00 0.00 0.01 32 1 0.01 0.00 0.01 -0.08 0.18 0.08 -0.03 -0.01 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 -0.01 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 35 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 1 0.06 0.00 0.01 -0.04 0.00 -0.01 0.07 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 -0.04 -0.01 0.02 0.03 0.01 -0.06 -0.09 -0.02 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 42 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 43 8 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 45 1 0.01 -0.02 0.01 -0.02 0.06 -0.01 -0.09 0.18 -0.06 46 6 -0.04 -0.08 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 47 6 0.06 0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.72 -0.04 0.37 0.02 0.00 0.01 0.08 -0.01 0.03 49 6 -0.07 -0.01 -0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 50 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 51 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 53 1 -0.04 0.10 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 54 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.09 0.01 0.06 0.00 0.00 0.00 0.04 0.00 0.03 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 58 1 0.12 -0.17 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 59 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 61 6 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.15 0.18 -0.09 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 64 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 65 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 68 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 69 1 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 71 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 72 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 74 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.06 0.03 75 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.20 0.09 -0.08 76 1 0.01 0.00 0.00 0.01 0.01 -0.01 -0.17 0.04 -0.08 77 1 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.13 0.17 0.02 78 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.06 0.02 79 1 0.00 -0.04 -0.02 0.00 -0.01 -0.01 -0.06 0.17 -0.04 80 1 0.04 -0.01 0.00 0.00 0.00 0.02 -0.14 0.05 -0.08 81 1 0.00 0.01 0.01 -0.01 -0.01 0.00 0.05 0.06 0.24 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.06 0.03 83 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.17 0.12 0.02 84 1 0.01 0.00 0.01 0.00 0.01 0.00 -0.10 0.11 -0.16 85 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.17 -0.04 86 1 -0.40 -0.04 -0.20 -0.01 0.00 -0.01 -0.03 0.00 -0.01 87 1 0.03 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 0.00 157 158 159 A A A Frequencies -- 1308.6725 1320.6551 1334.1720 Red. masses -- 1.9857 4.0785 1.3287 Frc consts -- 2.0037 4.1911 1.3934 IR Inten -- 205.7243 242.0514 1.8225 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 4 8 0.07 0.02 0.01 -0.13 -0.06 -0.03 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 6 7 -0.03 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 7 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.01 8 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.05 0.01 -0.03 -0.02 0.00 -0.01 0.02 0.00 0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 13 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.06 18 1 0.02 -0.02 0.01 -0.06 0.06 -0.02 0.35 0.10 0.21 19 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.04 0.02 20 1 0.01 0.00 0.00 -0.03 0.02 0.00 0.26 -0.36 0.00 21 1 0.00 -0.03 0.00 -0.01 0.07 0.00 -0.09 0.11 0.00 22 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.03 0.01 23 1 -0.01 0.01 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.02 24 1 0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.04 0.10 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 26 1 -0.06 0.01 -0.03 0.12 -0.03 0.04 0.07 0.02 0.10 27 1 0.04 -0.01 0.03 -0.09 0.02 -0.05 -0.03 0.02 0.01 28 6 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.03 -0.04 0.03 29 1 -0.02 0.04 0.00 0.05 -0.11 0.01 -0.17 0.46 -0.04 30 1 -0.02 0.01 0.00 0.06 -0.02 0.01 0.04 -0.18 0.00 31 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.05 -0.02 -0.09 32 1 0.03 0.02 0.02 -0.02 -0.12 -0.03 0.39 0.21 0.25 33 6 0.00 0.02 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 34 1 -0.23 0.05 0.00 0.46 -0.13 0.01 0.03 0.00 0.02 35 6 0.07 -0.02 0.01 -0.13 0.10 -0.01 -0.01 -0.01 0.00 36 6 0.07 -0.03 0.01 -0.01 -0.05 -0.01 0.01 0.00 0.00 37 1 -0.30 -0.01 -0.05 -0.05 -0.05 -0.01 0.01 0.00 0.00 38 6 -0.02 0.02 0.00 0.05 0.08 0.02 0.00 0.01 0.00 39 6 0.02 -0.05 0.00 -0.10 -0.05 -0.02 -0.01 0.00 0.00 40 1 0.44 0.61 0.15 -0.11 -0.05 -0.02 -0.02 -0.02 -0.01 41 6 -0.05 -0.11 -0.03 0.13 -0.18 0.00 0.02 0.00 0.00 42 6 -0.15 0.01 -0.02 0.17 0.17 0.06 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.08 0.15 0.00 0.12 -0.06 0.02 0.01 -0.02 0.00 45 1 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 46 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.07 0.00 0.03 -0.07 -0.01 -0.03 0.00 0.00 0.00 49 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 54 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 55 1 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.00 -0.01 0.03 -0.01 0.02 0.02 0.00 0.01 58 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 60 6 0.00 0.14 0.02 -0.05 0.24 0.02 -0.01 0.00 0.00 61 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.01 -0.03 -0.01 0.01 -0.08 0.00 0.00 0.00 0.00 63 1 0.03 0.06 0.04 0.11 0.21 0.00 0.01 0.01 -0.01 64 1 -0.05 0.09 -0.01 -0.04 0.21 -0.03 0.00 0.01 0.00 65 1 -0.13 -0.04 0.07 -0.13 -0.07 0.06 0.00 0.00 0.00 66 6 0.01 -0.04 0.00 0.01 -0.07 -0.02 0.00 0.00 0.00 67 1 -0.04 0.10 0.02 -0.05 0.20 0.09 0.00 0.01 0.00 68 1 0.05 0.08 0.02 0.08 0.18 0.14 0.00 0.00 0.01 69 1 -0.05 -0.01 -0.11 -0.07 -0.03 -0.12 0.00 0.00 0.00 70 6 0.01 -0.05 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 71 1 -0.01 0.13 0.07 0.03 0.11 0.12 0.01 -0.01 0.00 72 1 0.03 -0.05 0.01 0.20 -0.08 0.04 0.01 0.00 0.00 73 1 0.02 0.13 -0.03 0.09 0.13 -0.05 0.01 0.00 0.00 74 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 77 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 78 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 80 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 81 1 0.01 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 82 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 85 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.03 0.01 -0.03 0.03 -0.01 0.03 0.00 0.00 0.00 87 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 160 161 162 A A A Frequencies -- 1347.3360 1352.7848 1356.8836 Red. masses -- 1.4040 2.9735 2.2322 Frc consts -- 1.5017 3.2061 2.4214 IR Inten -- 57.7922 89.4677 13.7855 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.01 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.02 4 8 0.02 0.01 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 5 7 0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.01 0.00 0.02 0.01 0.00 0.01 -0.02 0.01 -0.01 7 6 0.04 0.01 0.03 -0.05 -0.01 -0.04 0.04 0.01 0.03 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 -0.01 0.03 0.00 9 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 10 1 -0.06 0.00 -0.04 0.11 0.00 0.07 -0.08 0.00 -0.05 11 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 12 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.01 13 1 0.03 0.05 0.02 0.01 -0.01 0.00 0.01 0.03 0.00 14 6 0.00 -0.03 0.00 -0.01 0.04 0.00 0.01 -0.03 0.01 15 6 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.02 0.00 -0.02 16 1 0.00 0.07 0.02 -0.02 -0.08 -0.01 0.00 0.06 0.01 17 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.04 0.02 18 1 -0.13 0.47 0.02 -0.01 0.00 -0.01 -0.15 0.38 0.01 19 6 0.06 -0.05 -0.02 0.01 -0.01 0.00 0.05 -0.04 -0.02 20 1 -0.10 0.21 -0.02 -0.02 0.04 0.00 -0.15 0.27 -0.01 21 1 -0.06 0.31 0.01 -0.02 0.06 0.00 0.00 0.10 0.00 22 6 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 23 1 -0.06 -0.22 -0.08 0.01 -0.03 0.01 -0.11 -0.14 -0.13 24 1 0.11 0.28 0.11 0.00 0.01 0.01 0.08 0.21 0.05 25 6 -0.03 -0.02 0.02 -0.01 -0.02 0.00 0.00 0.02 0.02 26 1 0.21 -0.05 0.09 0.16 -0.04 0.05 -0.25 0.05 -0.09 27 1 -0.11 0.09 0.00 -0.07 0.02 -0.03 0.15 0.02 0.12 28 6 0.00 0.06 -0.02 -0.01 0.05 -0.02 0.01 -0.07 0.02 29 1 0.03 -0.07 0.02 0.08 -0.18 0.02 -0.13 0.24 -0.02 30 1 0.21 -0.28 0.02 0.10 -0.12 0.01 -0.10 0.09 -0.02 31 6 -0.03 0.02 -0.03 -0.01 0.01 0.00 0.02 -0.01 -0.01 32 1 0.27 -0.27 0.09 0.10 -0.20 0.01 -0.16 0.23 -0.07 33 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 34 1 -0.03 -0.01 0.02 0.01 -0.01 0.01 -0.20 0.07 -0.02 35 6 -0.01 0.01 0.00 -0.01 0.03 0.00 0.04 -0.10 -0.01 36 6 -0.02 0.01 0.00 -0.03 0.01 0.00 0.09 -0.02 0.01 37 1 0.07 0.01 0.01 0.08 0.01 0.01 -0.19 -0.02 -0.03 38 6 0.02 -0.01 0.00 0.03 -0.02 0.00 -0.08 0.05 -0.01 39 6 0.02 0.01 0.00 0.03 0.01 0.01 -0.06 -0.03 -0.02 40 1 0.05 0.05 0.02 0.07 0.07 0.02 -0.14 -0.14 -0.04 41 6 -0.04 0.00 -0.01 -0.06 -0.01 -0.01 0.15 0.03 0.03 42 6 -0.01 -0.03 -0.01 0.00 -0.04 -0.01 -0.04 0.08 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 44 1 0.00 0.02 0.00 0.01 0.03 0.00 -0.04 -0.06 -0.01 45 1 0.01 0.03 0.00 0.01 -0.05 0.01 0.00 0.03 0.00 46 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.01 0.00 -0.01 47 6 -0.01 0.01 0.00 0.07 -0.07 0.01 0.02 -0.02 0.00 48 1 -0.01 0.01 0.00 0.28 -0.10 0.09 0.11 -0.04 0.04 49 6 0.00 -0.03 -0.01 0.01 0.23 0.10 0.00 0.07 0.03 50 6 0.00 0.00 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 51 6 0.01 0.00 0.01 -0.10 0.00 -0.07 -0.04 0.00 -0.02 52 6 0.01 0.00 0.01 -0.13 -0.02 -0.09 -0.04 -0.01 -0.03 53 1 -0.02 0.04 0.00 0.17 -0.31 -0.01 0.05 -0.09 0.00 54 6 -0.01 0.01 0.00 0.08 -0.13 0.00 0.03 -0.04 0.00 55 1 0.04 0.00 0.02 -0.19 0.01 -0.11 -0.04 0.00 -0.02 56 6 0.00 -0.01 0.00 0.04 0.08 0.05 0.01 0.03 0.02 57 1 -0.06 0.01 -0.03 0.44 -0.09 0.23 0.13 -0.03 0.07 58 1 0.01 -0.02 0.00 -0.11 0.21 0.01 -0.03 0.06 0.00 59 1 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 60 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.05 -0.03 -0.01 61 6 0.01 -0.02 0.01 -0.01 0.03 0.00 0.01 -0.02 0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.03 64 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 65 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 -0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 67 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 68 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.02 0.04 69 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.02 70 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 71 1 -0.01 0.02 0.00 -0.02 0.03 0.00 0.04 -0.08 -0.01 72 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 73 1 -0.01 0.02 0.00 -0.02 0.03 0.00 0.03 -0.08 0.01 74 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 75 1 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 76 1 0.04 -0.01 0.00 -0.05 0.01 0.00 0.03 -0.01 -0.01 77 1 0.03 -0.01 0.00 -0.03 0.03 0.00 0.03 -0.01 0.00 78 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 79 1 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.02 -0.02 0.02 80 1 0.02 -0.01 0.03 0.00 0.01 -0.05 0.03 -0.02 0.03 81 1 0.00 0.01 0.00 0.01 0.01 0.02 0.00 0.02 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.02 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 84 1 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.02 85 1 0.01 0.03 0.01 -0.02 -0.04 -0.01 0.01 0.03 0.01 86 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.01 -0.01 0.00 87 1 0.02 0.01 0.01 -0.10 -0.06 -0.04 -0.02 -0.01 -0.01 163 164 165 A A A Frequencies -- 1361.7794 1365.6749 1366.1889 Red. masses -- 2.0204 1.9897 1.8956 Frc consts -- 2.2075 2.1864 2.0846 IR Inten -- 106.2686 3.4562 34.9335 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.02 0.03 -0.06 -0.03 -0.05 -0.03 -0.01 -0.02 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 6 7 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 6 -0.06 0.00 -0.04 0.08 -0.03 0.06 0.04 -0.02 0.03 8 6 -0.01 -0.07 -0.01 0.07 0.15 0.05 0.03 0.07 0.02 9 6 0.01 0.03 0.01 -0.03 -0.06 -0.02 -0.01 -0.03 -0.01 10 1 0.15 0.00 0.10 -0.36 0.01 -0.24 -0.15 0.00 -0.10 11 6 -0.01 0.01 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 12 6 0.02 -0.01 0.01 -0.02 0.05 -0.01 -0.01 0.02 -0.01 13 1 0.02 -0.01 0.01 -0.12 -0.07 -0.07 -0.05 -0.03 -0.04 14 6 -0.01 0.03 -0.01 0.03 -0.02 0.02 0.01 0.00 0.01 15 6 0.02 -0.01 0.01 -0.02 0.03 -0.01 -0.01 0.01 0.00 16 1 0.00 -0.06 -0.01 -0.04 -0.04 -0.04 -0.02 -0.03 -0.02 17 6 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.01 0.00 18 1 0.03 -0.22 -0.05 -0.02 -0.25 -0.09 -0.01 -0.13 -0.04 19 6 -0.01 0.00 0.00 -0.04 0.04 0.00 -0.02 0.02 0.00 20 1 0.05 -0.05 -0.01 0.09 -0.18 0.01 0.04 -0.09 0.01 21 1 -0.02 0.04 0.01 0.04 -0.14 0.01 0.02 -0.08 0.00 22 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 23 1 0.07 0.05 0.08 0.06 0.10 0.07 0.03 0.05 0.04 24 1 -0.02 -0.04 0.01 -0.06 -0.16 -0.05 -0.03 -0.09 -0.03 25 6 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 26 1 0.32 -0.06 0.12 0.11 -0.02 0.03 0.05 -0.01 0.01 27 1 -0.13 0.01 -0.08 -0.10 -0.02 -0.08 -0.05 -0.01 -0.04 28 6 -0.01 0.09 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.01 29 1 0.15 -0.34 0.04 0.05 -0.13 0.02 0.03 -0.07 0.01 30 1 0.16 -0.20 0.01 0.04 -0.04 0.00 0.02 -0.02 0.00 31 6 -0.02 0.03 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 32 1 0.26 -0.38 0.09 0.16 -0.16 0.09 0.06 -0.07 0.03 33 6 -0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.31 0.08 0.01 -0.10 0.02 0.01 -0.03 0.01 0.00 35 6 0.04 -0.09 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 36 6 0.09 -0.02 0.01 0.02 0.00 0.00 0.01 0.00 0.00 37 1 -0.16 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 38 6 -0.07 0.04 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 39 6 -0.05 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.12 -0.12 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 41 6 0.13 0.03 0.03 0.02 0.01 0.00 0.01 0.00 0.00 42 6 -0.05 0.05 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.04 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.01 -0.05 0.01 -0.05 0.08 -0.04 -0.02 0.03 -0.02 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 47 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 48 1 -0.05 0.02 -0.02 0.10 -0.03 0.04 -0.05 0.01 -0.01 49 6 0.00 -0.03 -0.01 0.00 0.04 0.02 0.02 -0.01 0.00 50 6 0.00 0.01 0.00 -0.04 0.05 0.00 0.09 -0.12 0.01 51 6 0.01 0.00 0.01 0.04 -0.01 0.02 -0.11 0.03 -0.06 52 6 0.02 0.00 0.01 0.00 -0.01 0.00 -0.05 0.02 -0.02 53 1 -0.02 0.04 0.00 0.15 -0.27 -0.01 -0.24 0.46 0.02 54 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 55 1 0.01 0.00 0.01 -0.24 0.01 -0.13 0.45 -0.02 0.25 56 6 -0.01 -0.01 -0.01 -0.02 -0.04 -0.02 0.05 0.11 0.07 57 1 -0.05 0.01 -0.03 0.17 -0.03 0.09 -0.21 0.04 -0.11 58 1 0.01 -0.03 0.00 -0.06 0.11 0.00 0.09 -0.16 0.00 59 1 0.00 0.00 0.00 0.07 0.14 0.10 -0.15 -0.29 -0.20 60 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 61 6 -0.01 0.03 0.00 -0.01 -0.06 -0.01 -0.01 -0.03 0.00 62 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 64 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 65 1 -0.02 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 66 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 68 1 -0.01 -0.03 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.04 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 72 1 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.04 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 74 6 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.01 0.00 75 1 -0.01 -0.02 0.02 0.01 0.00 -0.05 0.00 0.00 -0.02 76 1 -0.06 0.02 0.01 0.10 -0.01 -0.03 0.04 0.00 -0.01 77 1 -0.04 0.02 0.00 0.07 -0.04 0.00 0.03 -0.02 0.00 78 6 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 -0.01 79 1 -0.03 0.03 -0.03 0.06 -0.05 0.07 0.02 -0.02 0.03 80 1 -0.03 0.02 -0.05 0.04 -0.04 0.12 0.01 -0.01 0.05 81 1 0.01 -0.01 -0.03 -0.04 0.01 0.07 -0.02 0.00 0.02 82 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 83 1 -0.01 -0.04 0.01 0.01 0.12 -0.02 0.00 0.05 -0.01 84 1 0.00 -0.04 -0.02 -0.02 0.12 0.04 -0.01 0.05 0.02 85 1 -0.03 -0.05 -0.02 0.08 0.11 0.06 0.03 0.05 0.02 86 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 87 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 166 167 168 A A A Frequencies -- 1378.8772 1384.2181 1392.6982 Red. masses -- 1.4497 2.6960 1.2417 Frc consts -- 1.6239 3.0436 1.4190 IR Inten -- 4.8535 82.4879 32.5198 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.04 0.02 0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.01 0.01 -0.05 -0.05 -0.02 0.00 0.00 0.00 6 7 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.06 -0.11 -0.05 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.01 0.13 0.07 0.08 0.00 0.00 0.00 9 6 0.01 0.01 0.01 -0.05 -0.02 -0.03 0.00 0.00 0.00 10 1 0.04 0.00 0.03 -0.10 -0.02 -0.09 -0.01 0.00 0.00 11 6 0.01 0.02 0.00 -0.04 -0.10 -0.03 0.00 0.00 0.00 12 6 -0.01 -0.02 0.00 0.07 0.11 0.04 0.00 0.00 0.00 13 1 0.04 0.05 0.03 -0.17 -0.20 -0.11 0.00 0.00 0.00 14 6 0.00 -0.02 0.00 -0.03 0.15 -0.02 0.00 0.00 0.00 15 6 -0.01 0.01 -0.01 0.06 -0.05 0.04 0.00 0.00 0.00 16 1 -0.03 -0.03 -0.02 -0.07 -0.31 -0.05 0.00 0.00 0.00 17 6 0.03 -0.01 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 18 1 -0.05 0.04 -0.04 0.22 0.11 0.18 0.01 -0.01 0.01 19 6 -0.02 -0.01 -0.02 0.04 -0.09 0.00 0.00 0.00 0.00 20 1 0.00 -0.15 0.01 -0.07 0.18 -0.03 0.00 0.00 0.00 21 1 -0.04 0.06 0.00 -0.16 0.38 0.00 -0.01 0.02 0.00 22 6 0.01 0.10 0.05 0.01 0.08 0.03 0.00 0.00 0.00 23 1 -0.09 -0.25 -0.12 -0.14 -0.35 -0.19 0.00 -0.01 -0.01 24 1 -0.22 -0.38 -0.29 -0.03 0.00 -0.05 0.00 0.00 0.00 25 6 0.11 -0.04 0.07 0.00 -0.02 0.01 0.00 0.00 0.00 26 1 -0.40 0.00 -0.32 -0.14 -0.01 -0.10 0.00 0.00 0.00 27 1 -0.38 0.05 -0.22 0.08 0.04 0.08 0.00 0.00 0.00 28 6 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 -0.15 0.08 0.02 0.02 -0.05 0.00 0.00 0.00 0.00 30 1 0.07 -0.14 0.00 0.01 -0.05 0.01 0.00 0.00 0.00 31 6 -0.02 0.02 -0.02 0.04 0.02 0.00 0.00 0.00 0.00 32 1 0.14 -0.09 0.05 -0.14 0.00 -0.12 0.00 0.00 0.00 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.10 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.01 0.01 -0.06 -0.09 -0.04 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.06 0.02 -0.02 -0.01 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 61 6 0.01 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.13 -0.17 64 1 0.00 0.00 0.00 0.02 0.01 0.00 0.16 0.13 -0.05 65 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.13 0.02 -0.19 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 0.11 67 1 0.00 0.00 0.00 0.02 0.01 0.03 -0.27 -0.13 -0.37 68 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.08 -0.16 -0.42 69 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.11 0.11 -0.43 70 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 71 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.08 0.06 -0.07 72 1 0.01 0.00 0.00 0.02 0.00 0.01 -0.11 0.01 -0.06 73 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.09 0.07 0.03 74 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.03 -0.01 0.02 75 1 0.00 0.00 0.01 -0.07 -0.09 0.00 0.09 0.06 -0.10 76 1 0.00 0.00 0.00 -0.09 0.05 0.01 0.11 -0.02 -0.09 77 1 0.00 0.00 0.00 -0.08 -0.05 0.01 0.13 0.03 -0.01 78 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.04 79 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.08 -0.02 -0.13 80 1 0.00 0.00 -0.01 -0.05 0.03 0.00 0.01 0.05 -0.15 81 1 0.01 0.00 -0.01 -0.03 -0.05 -0.03 0.03 -0.04 -0.15 82 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 83 1 0.00 -0.02 0.00 -0.04 0.09 0.00 0.01 -0.01 0.00 84 1 0.01 -0.02 0.00 -0.03 0.09 -0.03 -0.01 0.00 -0.01 85 1 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.00 0.00 -0.02 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 169 170 171 A A A Frequencies -- 1395.7509 1396.0072 1399.5255 Red. masses -- 1.2531 1.4653 1.4901 Frc consts -- 1.4383 1.6825 1.7195 IR Inten -- 11.5162 155.5169 51.6705 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 6 0.00 -0.01 0.00 -0.02 -0.04 -0.02 -0.01 -0.01 -0.01 8 6 0.01 0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.00 9 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 10 1 -0.03 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 12 6 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.06 0.03 14 6 0.00 0.01 0.00 -0.03 0.05 -0.02 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.01 -0.01 16 1 -0.02 -0.04 -0.01 -0.07 -0.14 -0.02 -0.13 -0.21 -0.08 17 6 0.01 -0.01 0.00 0.03 -0.08 0.02 0.07 -0.04 0.03 18 1 -0.05 0.09 -0.01 -0.20 0.56 0.02 -0.33 0.17 -0.20 19 6 0.00 0.02 0.00 -0.02 0.09 -0.01 -0.04 0.05 -0.04 20 1 -0.01 -0.02 0.01 -0.06 -0.05 0.06 0.04 -0.23 0.00 21 1 0.03 -0.07 0.00 0.14 -0.40 -0.04 0.14 -0.11 0.04 22 6 0.00 -0.01 0.00 -0.02 -0.06 -0.03 0.07 0.05 0.05 23 1 0.01 0.04 0.02 0.12 0.31 0.16 -0.20 -0.26 -0.20 24 1 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.17 -0.08 25 6 0.00 0.00 0.00 0.05 0.01 0.03 -0.09 -0.01 -0.06 26 1 0.01 0.00 0.00 0.02 0.01 0.00 0.12 -0.03 0.05 27 1 -0.02 0.00 -0.01 -0.25 -0.01 -0.16 0.38 -0.03 0.22 28 6 0.00 0.00 0.00 -0.03 0.03 -0.01 0.03 -0.01 0.03 29 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.07 -0.07 0.03 30 1 0.01 -0.01 0.00 0.14 -0.17 0.04 -0.15 0.14 -0.06 31 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 -0.01 0.00 32 1 -0.01 0.01 -0.01 -0.15 0.13 -0.08 0.12 0.00 0.11 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 45 1 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.03 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 63 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.04 64 1 0.03 0.00 -0.01 0.00 0.01 0.00 -0.04 -0.02 0.01 65 1 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 66 6 -0.02 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 67 1 0.10 0.04 0.14 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 68 1 -0.02 0.11 0.18 0.00 -0.03 -0.04 0.00 -0.02 -0.02 69 1 0.10 -0.05 0.19 -0.03 0.01 -0.04 -0.02 0.01 -0.02 70 6 -0.03 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 71 1 0.08 -0.08 0.07 -0.01 0.01 -0.01 -0.04 0.04 -0.03 72 1 0.13 -0.01 0.04 -0.02 0.00 -0.01 -0.06 0.00 -0.02 73 1 0.10 -0.08 -0.03 -0.02 0.01 0.01 -0.05 0.04 0.01 74 6 -0.06 -0.01 0.04 0.03 0.01 -0.01 0.03 0.01 -0.01 75 1 0.17 0.12 -0.22 -0.08 -0.07 0.07 -0.08 -0.07 0.06 76 1 0.24 -0.05 -0.20 -0.11 0.03 0.06 -0.11 0.03 0.07 77 1 0.29 0.05 -0.01 -0.12 -0.03 0.01 -0.12 -0.05 0.01 78 6 0.01 0.01 0.10 0.00 0.00 0.00 0.00 0.00 0.02 79 1 -0.21 -0.05 -0.33 0.01 0.00 0.02 -0.03 -0.02 -0.06 80 1 0.01 0.14 -0.37 -0.02 0.00 0.02 -0.01 0.03 -0.07 81 1 0.07 -0.12 -0.40 -0.02 -0.01 0.02 0.00 -0.04 -0.07 82 6 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.03 0.01 83 1 0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.04 -0.13 0.03 84 1 -0.01 -0.03 -0.03 0.00 -0.03 -0.03 0.02 -0.12 -0.06 85 1 0.00 -0.03 -0.05 -0.03 -0.04 -0.01 -0.08 -0.11 -0.05 86 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1400.1020 1402.5783 1407.2342 Red. masses -- 1.2584 1.3449 1.5688 Frc consts -- 1.4534 1.5588 1.8304 IR Inten -- 1.6441 7.7611 68.4052 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 7 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 0.01 -0.01 8 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.12 0.01 -0.07 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.01 -0.04 -0.03 -0.03 -0.04 -0.05 -0.03 14 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.02 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 16 1 -0.02 -0.02 -0.01 0.03 0.06 0.01 0.01 0.01 0.01 17 6 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 0.05 0.04 18 1 -0.05 0.03 -0.03 0.07 -0.20 0.00 -0.21 -0.19 -0.21 19 6 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.01 -0.03 -0.01 20 1 0.00 -0.03 0.00 -0.02 0.14 -0.02 -0.06 0.14 -0.04 21 1 0.02 -0.02 0.00 -0.05 0.07 0.00 0.03 0.08 0.04 22 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.01 0.00 23 1 -0.02 -0.02 -0.02 0.06 0.09 0.06 -0.01 -0.05 -0.02 24 1 0.00 -0.02 -0.01 0.02 0.09 0.04 -0.02 -0.04 -0.02 25 6 -0.01 0.00 -0.01 0.03 0.01 0.02 0.01 -0.03 0.00 26 1 0.02 0.00 0.01 -0.05 0.02 -0.02 0.03 -0.02 0.06 27 1 0.05 -0.01 0.03 -0.10 0.01 -0.06 -0.04 0.10 0.00 28 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.09 0.02 29 1 0.00 0.00 0.00 -0.06 0.06 0.00 0.08 -0.01 -0.01 30 1 -0.02 0.03 -0.01 0.01 0.00 0.00 0.14 -0.35 0.03 31 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.13 -0.04 32 1 0.02 -0.01 0.01 0.05 -0.03 0.02 0.06 0.59 0.19 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 34 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.43 -0.01 0.01 35 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 37 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.11 0.01 -0.02 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.03 0.03 0.01 0.00 0.00 0.00 0.04 0.07 0.02 41 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 42 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.07 0.00 45 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 61 6 0.00 0.00 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 62 6 -0.07 -0.04 0.06 -0.01 -0.01 0.01 -0.01 0.00 0.00 63 1 0.12 0.28 -0.29 0.01 0.04 -0.01 0.01 0.02 -0.02 64 1 0.32 0.22 -0.10 0.02 0.03 -0.01 0.03 0.00 -0.01 65 1 0.30 0.02 -0.30 0.05 0.00 -0.03 0.03 0.00 -0.01 66 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.03 -0.01 0.03 0.01 0.01 0.01 0.02 -0.01 0.01 68 1 0.00 0.03 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.02 69 1 0.04 -0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 70 6 -0.08 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.22 -0.22 0.17 0.01 -0.02 0.01 0.00 0.00 0.00 72 1 0.35 -0.03 0.07 0.02 0.00 0.00 -0.01 0.00 0.00 73 1 0.30 -0.18 -0.10 0.02 -0.01 -0.01 0.00 0.00 0.00 74 6 0.02 0.00 -0.01 0.06 0.02 -0.03 0.00 0.00 0.00 75 1 -0.05 -0.03 0.05 -0.19 -0.16 0.15 0.00 -0.01 0.00 76 1 -0.06 0.02 0.03 -0.23 0.07 0.17 0.00 0.00 0.00 77 1 -0.06 0.00 0.00 -0.26 -0.10 0.02 0.00 0.00 0.00 78 6 0.00 0.00 -0.03 0.01 0.01 0.05 0.00 0.00 0.00 79 1 0.05 0.00 0.08 -0.09 -0.06 -0.16 0.00 0.00 0.00 80 1 0.02 -0.04 0.10 0.00 0.08 -0.17 0.00 0.00 0.00 81 1 -0.01 0.05 0.12 0.00 -0.08 -0.18 0.00 -0.01 0.00 82 6 0.00 -0.01 0.00 0.03 0.09 0.02 0.00 -0.01 0.00 83 1 0.00 0.03 -0.01 -0.11 -0.36 0.09 0.00 0.03 -0.01 84 1 0.00 0.02 0.01 0.05 -0.34 -0.18 -0.01 0.03 0.01 85 1 0.01 0.02 0.02 -0.21 -0.29 -0.12 0.02 0.03 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1410.7168 1425.3263 1426.8094 Red. masses -- 1.5001 1.2570 1.2856 Frc consts -- 1.7590 1.5045 1.5420 IR Inten -- 56.5939 33.2519 9.4644 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 7 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 8 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.01 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.01 13 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 16 1 -0.11 -0.23 -0.09 -0.01 -0.02 -0.01 -0.02 -0.07 -0.02 17 6 0.08 0.04 0.06 0.01 0.01 0.01 0.01 0.01 0.01 18 1 -0.31 -0.22 -0.27 -0.04 -0.02 -0.03 -0.04 -0.05 -0.04 19 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.14 0.35 -0.04 -0.01 0.03 -0.01 -0.02 0.06 -0.01 21 1 0.05 -0.03 0.03 0.01 0.00 0.01 0.00 0.01 0.00 22 6 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 0.20 0.06 0.00 0.01 0.00 0.00 0.02 0.00 24 1 0.07 0.16 0.02 0.00 0.01 0.00 0.00 0.01 0.00 25 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.10 0.04 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 27 1 -0.08 -0.01 -0.04 0.00 0.01 0.00 -0.01 0.00 0.00 28 6 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.21 0.25 0.03 -0.01 0.02 0.00 -0.02 0.02 0.01 30 1 -0.14 0.17 -0.06 0.00 -0.01 0.00 -0.01 0.01 -0.01 31 6 -0.09 0.01 -0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.01 32 1 0.33 -0.17 0.19 0.02 0.04 0.02 0.04 -0.01 0.03 33 6 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 34 1 -0.10 -0.01 0.01 0.02 -0.02 0.00 0.02 0.00 0.00 35 6 -0.01 0.01 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 36 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 37 1 0.07 0.00 0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 38 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.05 0.04 -0.05 -0.01 -0.01 0.01 63 1 0.00 0.00 0.00 -0.09 -0.21 0.22 0.02 0.02 -0.07 64 1 0.00 0.00 0.00 -0.23 -0.19 0.07 0.07 0.04 -0.02 65 1 0.00 0.00 0.00 -0.21 -0.02 0.25 0.02 0.01 -0.06 66 6 0.00 0.00 0.00 0.01 0.01 0.06 -0.01 0.00 -0.01 67 1 0.00 0.00 0.00 -0.14 -0.08 -0.19 0.02 0.00 0.02 68 1 0.00 0.00 0.00 0.04 -0.09 -0.22 0.01 0.07 0.06 69 1 0.00 0.00 0.00 -0.06 0.06 -0.23 0.07 -0.02 0.06 70 6 0.01 -0.01 0.00 -0.08 0.04 -0.02 0.02 -0.01 0.00 71 1 -0.02 0.02 -0.01 0.23 -0.23 0.18 -0.05 0.05 -0.04 72 1 -0.03 0.00 -0.01 0.37 -0.03 0.11 -0.08 0.00 -0.01 73 1 -0.02 0.02 0.01 0.30 -0.22 -0.09 -0.06 0.04 0.02 74 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 -0.01 0.04 75 1 0.00 -0.01 -0.01 0.05 0.04 -0.04 0.18 0.14 -0.21 76 1 -0.01 0.01 -0.01 0.06 -0.02 -0.02 0.24 -0.06 -0.18 77 1 0.00 0.00 0.00 0.05 0.00 0.00 0.30 0.06 -0.01 78 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 79 1 0.00 0.01 0.00 0.03 0.02 0.05 0.15 0.02 0.23 80 1 -0.02 0.01 -0.01 -0.02 -0.01 0.05 0.00 -0.10 0.26 81 1 -0.01 -0.01 -0.01 -0.02 0.00 0.04 -0.05 0.08 0.27 82 6 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.02 0.09 0.02 83 1 0.02 0.13 -0.03 -0.02 -0.07 0.02 -0.09 -0.33 0.08 84 1 -0.02 0.13 0.05 0.01 -0.07 -0.04 0.05 -0.33 -0.16 85 1 0.08 0.10 0.04 -0.04 -0.06 -0.03 -0.21 -0.27 -0.12 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 87 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 178 179 180 A A A Frequencies -- 1443.1195 1447.1944 1461.7260 Red. masses -- 1.6602 1.7498 2.1423 Frc consts -- 2.0372 2.1592 2.6969 IR Inten -- 34.7222 111.9111 197.9135 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.02 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.09 0.02 0.06 -0.08 -0.01 -0.05 -0.01 -0.03 0.00 6 7 -0.04 -0.07 0.00 -0.03 -0.06 0.01 -0.01 -0.01 0.00 7 6 -0.01 -0.02 -0.01 0.04 0.01 0.03 -0.11 0.00 -0.08 8 6 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 0.03 0.01 9 6 0.01 0.01 0.00 -0.02 0.00 -0.01 0.05 -0.02 0.03 10 1 -0.01 0.02 -0.01 0.05 -0.02 0.03 -0.14 0.02 -0.08 11 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.02 12 6 -0.02 -0.02 -0.01 0.03 0.02 0.02 -0.02 0.00 -0.01 13 1 0.12 0.17 0.08 -0.08 -0.12 -0.05 -0.13 -0.15 -0.09 14 6 -0.02 -0.01 -0.01 -0.01 0.04 -0.01 0.10 -0.09 0.07 15 6 -0.05 0.04 -0.03 0.04 -0.06 0.03 0.00 0.06 0.00 16 1 -0.33 -0.51 -0.24 0.31 0.47 0.22 0.02 0.12 0.03 17 6 -0.05 -0.01 -0.03 0.04 -0.02 0.02 -0.01 -0.02 -0.01 18 1 0.15 -0.08 0.09 -0.11 0.10 -0.05 0.00 0.16 0.04 19 6 0.02 0.00 0.02 -0.02 0.01 -0.01 0.00 0.01 0.00 20 1 0.00 0.04 0.01 0.00 -0.08 0.01 0.02 -0.07 0.01 21 1 -0.06 0.02 -0.03 0.03 -0.05 0.00 0.01 -0.03 -0.01 22 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.03 0.01 0.02 -0.05 0.02 -0.02 -0.01 0.00 0.00 24 1 0.01 0.04 0.03 0.00 -0.02 -0.06 0.00 0.00 -0.01 25 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.00 26 1 -0.03 0.01 -0.06 -0.02 0.01 -0.09 0.02 0.00 -0.03 27 1 -0.01 -0.05 -0.02 0.02 -0.09 -0.01 0.00 -0.04 -0.01 28 6 -0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.00 -0.01 0.00 29 1 0.02 0.00 -0.04 -0.07 0.06 0.00 0.01 0.00 -0.01 30 1 0.03 0.11 0.05 -0.09 0.15 -0.02 0.00 0.03 0.01 31 6 0.03 0.05 0.02 -0.02 0.08 0.00 0.01 0.02 0.00 32 1 0.05 -0.21 -0.03 0.16 -0.34 0.01 0.00 -0.07 -0.03 33 6 -0.05 0.08 0.00 -0.05 0.07 0.00 -0.01 0.01 0.00 34 1 0.52 0.00 0.03 0.46 0.00 0.03 0.05 0.00 0.00 35 6 0.01 -0.07 -0.01 0.01 -0.08 -0.01 0.00 -0.02 0.00 36 6 0.04 0.02 0.01 0.03 0.02 0.01 0.01 0.00 0.00 37 1 -0.07 0.03 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 38 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 40 1 0.09 0.13 0.03 0.11 0.15 0.04 0.02 0.03 0.01 41 6 -0.03 0.03 0.00 -0.04 0.03 0.00 -0.01 0.01 0.00 42 6 0.03 0.02 0.01 0.04 0.03 0.01 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 44 1 -0.05 0.09 0.00 -0.04 0.08 0.00 -0.01 0.02 0.00 45 1 -0.01 0.11 -0.01 0.02 -0.11 0.01 -0.01 -0.04 -0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 -0.05 0.05 48 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.35 0.04 -0.17 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.13 -0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.06 0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 57 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.05 58 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.15 -0.27 -0.01 59 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 -0.17 -0.10 60 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 61 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 62 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 64 1 0.00 -0.06 0.01 0.00 -0.07 0.01 0.02 0.02 -0.01 65 1 0.02 0.00 0.05 0.03 -0.01 0.06 -0.04 0.01 -0.02 66 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 0.01 -0.05 -0.02 0.01 -0.06 -0.02 0.01 -0.01 0.00 68 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 69 1 0.03 0.01 -0.03 0.04 0.01 -0.03 0.01 0.00 -0.01 70 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.03 -0.02 0.03 0.03 -0.01 0.04 0.01 0.01 0.02 72 1 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.01 73 1 0.04 -0.02 -0.02 0.05 -0.01 -0.02 0.02 0.00 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 75 1 0.00 0.00 0.00 -0.01 0.01 0.05 0.01 -0.06 -0.17 76 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 0.00 77 1 -0.01 -0.01 0.00 -0.05 0.02 0.00 0.14 -0.11 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 79 1 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.06 -0.01 0.08 80 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.01 0.06 81 1 0.00 0.00 0.00 0.02 0.01 -0.02 -0.07 -0.05 0.05 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 83 1 0.01 0.01 0.00 0.00 0.01 0.00 -0.06 -0.04 0.02 84 1 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 -0.04 -0.05 85 1 0.00 0.01 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 86 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.23 0.13 -0.12 87 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.20 -0.24 -0.37 181 182 183 A A A Frequencies -- 1465.9534 1470.5142 1476.7199 Red. masses -- 2.1716 2.0875 1.0577 Frc consts -- 2.7496 2.6596 1.3590 IR Inten -- 213.3500 89.6753 2.7751 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 5 7 0.02 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 7 0.02 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 7 6 0.12 0.00 0.09 0.05 0.00 0.04 -0.01 0.00 -0.01 8 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.05 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 10 1 0.13 -0.02 0.08 0.05 -0.01 0.03 -0.01 0.00 -0.01 11 6 0.04 -0.03 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.14 0.16 0.09 0.05 0.06 0.04 -0.01 -0.01 -0.01 14 6 -0.09 0.09 -0.06 -0.04 0.04 -0.03 0.01 -0.01 0.01 15 6 -0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 0.00 -0.08 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.03 -0.16 -0.02 -0.03 -0.04 -0.03 0.00 0.01 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 24 1 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 -0.02 0.00 0.05 0.01 0.00 -0.05 0.01 0.00 -0.01 27 1 -0.01 0.06 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 28 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 29 1 -0.01 -0.03 0.03 0.02 0.06 -0.05 0.00 0.01 -0.01 30 1 -0.01 -0.07 -0.03 0.02 0.09 0.04 0.00 0.01 0.01 31 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 32 1 -0.04 0.11 0.01 0.10 -0.13 0.04 0.01 -0.01 0.00 33 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 34 1 -0.20 0.03 -0.01 0.43 -0.06 0.03 0.03 0.00 0.00 35 6 -0.01 -0.06 -0.01 0.03 0.16 0.02 0.00 0.01 0.00 36 6 -0.01 0.01 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 37 1 0.15 0.00 0.03 -0.41 0.00 -0.07 -0.03 0.00 -0.01 38 6 0.01 0.03 0.00 -0.02 -0.08 -0.01 0.00 -0.01 0.00 39 6 0.00 -0.03 0.00 -0.01 0.08 0.01 0.00 0.01 0.00 40 1 0.07 0.06 0.02 -0.18 -0.18 -0.06 -0.01 -0.02 0.00 41 6 -0.03 0.00 -0.01 0.09 -0.02 0.01 0.01 0.00 0.00 42 6 0.03 0.03 0.01 -0.10 -0.10 -0.03 -0.01 -0.01 0.00 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 -0.05 0.00 -0.13 0.12 -0.01 -0.01 0.00 0.00 45 1 0.01 0.05 0.01 0.01 0.01 0.01 0.00 0.00 0.00 46 6 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 47 6 0.11 -0.04 0.04 0.04 -0.02 0.01 0.00 0.00 0.00 48 1 -0.28 0.02 -0.13 -0.08 0.00 -0.04 0.00 0.00 0.00 49 6 -0.03 0.05 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 50 6 -0.04 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 51 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 6 0.03 -0.04 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.06 -0.14 -0.01 0.03 -0.06 -0.01 0.00 0.00 0.00 54 6 -0.03 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 55 1 0.09 -0.05 0.03 0.03 -0.02 0.01 0.00 0.00 0.00 56 6 0.02 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 57 1 -0.03 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 58 1 0.13 -0.23 0.00 0.05 -0.08 0.00 0.00 0.00 0.00 59 1 -0.05 -0.14 -0.08 -0.02 -0.05 -0.03 0.00 0.00 0.00 60 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 62 6 -0.01 0.00 -0.01 0.01 -0.02 0.01 -0.03 0.02 -0.01 63 1 0.02 0.07 -0.01 -0.02 -0.08 0.05 0.07 0.17 -0.20 64 1 0.00 -0.10 0.01 -0.02 0.26 -0.03 0.13 -0.39 0.02 65 1 0.08 -0.01 0.09 -0.13 0.03 -0.24 0.21 -0.05 0.35 66 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.02 -0.01 67 1 -0.01 -0.03 -0.02 -0.03 0.18 0.07 -0.16 0.43 0.07 68 1 0.01 0.02 0.00 0.00 -0.04 -0.03 0.07 -0.05 -0.22 69 1 0.04 0.00 -0.01 -0.16 -0.02 0.12 -0.36 -0.04 0.25 70 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.02 71 1 0.02 0.00 0.02 -0.07 -0.03 -0.12 0.00 -0.10 -0.04 72 1 0.01 0.00 -0.01 0.01 0.01 0.02 0.04 0.02 -0.15 73 1 0.03 0.02 -0.01 -0.12 -0.07 0.06 -0.02 0.09 0.01 74 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 75 1 0.00 0.09 0.23 -0.03 -0.05 -0.02 0.01 0.06 0.11 76 1 0.07 -0.03 0.00 -0.06 0.03 -0.03 0.08 -0.02 -0.08 77 1 -0.18 0.14 0.00 0.02 0.01 0.00 -0.05 0.13 -0.01 78 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 79 1 -0.05 0.06 -0.06 -0.04 0.07 -0.03 0.03 -0.09 0.01 80 1 0.02 -0.01 0.01 0.01 -0.02 0.02 0.03 0.01 -0.03 81 1 0.07 0.05 -0.06 0.06 0.04 -0.04 -0.05 -0.03 0.05 82 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 83 1 0.08 0.02 -0.02 0.04 0.03 -0.01 0.00 -0.02 0.01 84 1 0.02 0.03 0.07 0.03 -0.01 0.06 -0.01 0.01 -0.02 85 1 0.01 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.00 -0.03 86 1 -0.21 0.12 -0.11 -0.08 0.05 -0.05 -0.01 0.00 0.00 87 1 -0.17 -0.21 -0.33 -0.06 -0.08 -0.12 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1479.9548 1485.9754 1489.4899 Red. masses -- 1.0752 1.0910 1.0933 Frc consts -- 1.3875 1.4194 1.4292 IR Inten -- 3.5690 10.1140 5.6554 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 14 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.00 18 1 0.00 0.02 0.00 -0.06 0.01 -0.04 0.02 0.05 0.03 19 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 0.00 0.00 20 1 0.00 -0.01 0.00 -0.17 -0.06 0.11 0.21 0.07 -0.15 21 1 0.00 0.00 0.00 -0.12 -0.09 -0.14 0.19 0.05 0.18 22 6 0.00 0.00 0.00 -0.02 0.05 -0.05 0.00 -0.01 0.00 23 1 -0.01 0.00 0.00 0.51 -0.35 0.15 0.01 0.05 0.02 24 1 0.00 0.00 -0.01 -0.17 -0.25 0.55 0.00 -0.02 -0.02 25 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.04 -0.04 26 1 0.01 0.00 -0.02 -0.10 0.02 0.11 -0.28 0.05 0.46 27 1 0.00 -0.02 0.00 0.03 0.14 0.04 -0.02 0.54 0.06 28 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 -0.01 29 1 0.01 0.01 -0.01 0.09 0.06 -0.09 -0.12 -0.08 0.09 30 1 0.01 0.01 0.01 0.07 0.10 0.09 -0.12 -0.03 -0.11 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.01 32 1 0.01 -0.01 0.00 0.04 -0.03 0.02 -0.01 -0.08 -0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 0.00 35 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 1 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 45 1 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 59 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 63 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.03 -0.12 -0.08 64 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.09 0.01 -0.02 65 1 -0.04 0.01 -0.05 -0.01 0.00 0.00 -0.11 0.01 -0.03 66 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.14 -0.08 0.00 0.01 0.00 -0.01 0.04 0.02 68 1 0.03 0.14 0.07 0.00 0.00 0.00 0.00 -0.02 -0.03 69 1 0.22 0.00 -0.05 0.00 0.00 0.00 -0.05 0.00 0.02 70 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 -0.03 0.04 -0.03 0.00 0.00 0.00 0.03 0.08 0.08 72 1 -0.01 -0.01 0.09 0.00 0.00 0.00 -0.06 0.00 0.05 73 1 -0.04 -0.08 0.02 0.00 0.00 0.00 0.07 0.01 -0.03 74 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 75 1 0.02 0.21 0.42 0.00 0.00 0.00 -0.06 -0.07 0.01 76 1 0.22 -0.07 -0.16 0.00 0.00 -0.01 -0.07 0.05 -0.14 77 1 -0.26 0.38 -0.02 0.00 0.01 0.00 0.04 0.12 -0.01 78 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.14 -0.29 0.09 0.00 0.00 0.00 0.02 -0.01 0.02 80 1 -0.05 0.09 -0.17 0.00 0.00 0.00 -0.03 0.02 -0.02 81 1 -0.27 -0.22 0.11 -0.01 0.00 0.00 -0.03 -0.03 0.00 82 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 83 1 0.09 -0.10 0.02 0.01 0.00 0.00 0.10 0.04 -0.02 84 1 -0.06 0.08 -0.04 0.00 0.00 0.00 0.08 -0.04 0.12 85 1 0.08 0.01 -0.16 0.00 0.00 0.00 -0.07 -0.06 0.03 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 187 188 189 A A A Frequencies -- 1489.8739 1493.1481 1494.6784 Red. masses -- 1.0669 1.0724 1.7274 Frc consts -- 1.3953 1.4087 2.2738 IR Inten -- 0.5472 6.7740 7.4775 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.09 0.03 -0.07 0.00 0.00 0.00 -0.03 -0.01 0.03 21 1 0.09 0.02 0.08 0.00 0.00 0.00 -0.03 -0.02 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 24 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 25 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.13 0.02 0.21 0.00 0.00 0.00 -0.01 0.00 0.02 27 1 -0.01 0.24 0.03 0.00 0.00 0.00 0.00 0.02 0.00 28 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.04 -0.03 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.02 30 1 -0.05 0.00 -0.04 0.00 0.01 0.00 -0.03 -0.02 -0.03 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.05 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.00 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 41 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 45 1 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.23 -0.04 0.10 49 6 0.00 0.01 0.00 0.00 0.01 0.00 0.06 0.08 0.07 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.04 51 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.07 -0.01 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.06 0.02 53 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.12 -0.05 54 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.09 0.07 -0.03 55 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.09 -0.07 -0.08 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.05 57 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.22 -0.04 -0.15 58 1 0.01 -0.02 0.00 0.01 -0.02 0.00 0.12 -0.31 -0.05 59 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.15 -0.34 -0.22 60 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.06 0.24 0.19 0.01 0.03 -0.01 0.00 -0.02 0.00 64 1 -0.19 0.02 0.04 0.00 -0.03 0.00 0.00 0.00 0.00 65 1 0.22 -0.02 0.03 0.03 0.00 0.03 -0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 0.00 0.00 67 1 0.01 -0.05 -0.02 0.24 -0.22 0.12 -0.02 0.02 -0.01 68 1 0.01 0.04 0.04 -0.20 -0.31 0.18 0.01 0.01 -0.02 69 1 0.06 0.00 -0.02 -0.12 0.06 -0.18 0.00 0.00 0.01 70 6 0.01 0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 71 1 -0.07 -0.18 -0.19 0.20 -0.06 0.23 -0.01 0.02 0.00 72 1 0.15 0.01 -0.09 -0.13 0.06 -0.41 0.00 -0.01 0.04 73 1 -0.16 -0.05 0.07 0.21 0.49 -0.13 0.00 -0.03 0.00 74 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.14 0.16 -0.03 0.02 0.02 -0.01 -0.02 -0.03 0.00 76 1 0.15 -0.12 0.31 0.04 -0.01 0.00 -0.03 0.02 -0.05 77 1 -0.07 -0.26 0.02 0.01 -0.01 0.00 0.01 0.04 0.00 78 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 79 1 -0.01 -0.02 -0.02 0.04 -0.08 0.03 -0.02 -0.02 -0.03 80 1 0.05 -0.02 0.01 -0.02 0.03 -0.05 0.06 -0.01 -0.03 81 1 0.02 0.04 0.02 -0.08 -0.06 0.03 0.03 0.03 0.01 82 6 0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 83 1 -0.22 -0.11 0.05 0.03 -0.07 0.01 -0.03 0.06 -0.01 84 1 -0.18 0.10 -0.29 -0.05 0.06 -0.05 0.03 -0.05 0.03 85 1 0.17 0.14 -0.08 0.07 0.02 -0.10 -0.04 -0.01 0.08 86 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.35 -0.19 0.18 87 1 0.00 0.01 0.01 0.00 0.01 0.01 0.12 0.24 0.38 190 191 192 A A A Frequencies -- 1496.1564 1497.0106 1498.6599 Red. masses -- 1.0974 1.1264 1.0740 Frc consts -- 1.4474 1.4873 1.4212 IR Inten -- 6.2164 6.1985 0.8868 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 -0.06 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 20 1 0.37 0.18 -0.30 -0.08 -0.04 0.06 0.00 0.00 0.00 21 1 0.36 0.15 0.35 -0.07 -0.03 -0.07 0.01 0.00 0.01 22 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.08 -0.04 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 24 1 -0.04 -0.05 0.07 0.01 0.01 -0.02 0.00 0.00 0.00 25 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 -0.01 -0.12 -0.02 0.00 0.05 0.00 0.00 -0.01 27 1 -0.01 -0.13 -0.02 0.00 0.05 0.01 0.00 -0.01 0.00 28 6 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.29 0.15 -0.25 -0.05 -0.02 0.04 0.00 0.00 0.00 30 1 0.29 0.17 0.27 -0.05 -0.02 -0.05 0.00 0.00 0.00 31 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 34 1 -0.04 0.00 0.00 0.04 -0.01 0.00 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 37 1 0.01 0.00 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.01 38 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 40 1 -0.01 -0.02 0.00 -0.04 -0.03 -0.01 -0.02 -0.02 -0.02 41 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.02 0.01 0.01 42 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.05 0.00 45 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 59 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 60 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.02 61 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 62 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 63 1 0.01 0.03 -0.03 0.06 0.13 -0.12 -0.01 -0.10 -0.25 64 1 0.01 -0.06 0.00 0.06 -0.25 0.02 0.20 -0.17 -0.02 65 1 0.03 -0.01 0.05 0.13 -0.03 0.23 -0.07 -0.01 0.10 66 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 67 1 0.01 -0.05 -0.02 0.05 -0.25 -0.09 -0.02 0.01 -0.01 68 1 0.00 0.03 0.03 0.00 0.11 0.15 0.02 0.04 -0.01 69 1 0.06 0.00 -0.03 0.27 0.01 -0.13 0.02 0.00 0.02 70 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.03 71 1 0.00 0.01 0.01 0.01 0.05 0.03 0.03 0.41 0.25 72 1 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.28 -0.04 0.35 73 1 0.01 0.01 0.00 0.02 0.04 -0.01 0.22 -0.12 -0.07 74 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 75 1 0.00 0.01 0.03 0.00 0.05 0.12 0.03 0.02 -0.05 76 1 0.01 0.00 -0.02 0.07 -0.02 -0.06 0.01 -0.03 0.16 77 1 -0.02 0.03 0.00 -0.09 0.11 0.00 -0.01 -0.15 0.01 78 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 79 1 -0.02 0.02 -0.03 -0.10 0.05 -0.12 -0.03 0.06 -0.02 80 1 0.04 -0.02 0.02 0.21 -0.10 0.07 0.00 -0.01 0.03 81 1 0.05 0.05 -0.01 0.19 0.19 0.00 0.05 0.03 -0.03 82 6 0.00 0.00 -0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 83 1 -0.04 0.05 -0.01 -0.25 0.22 -0.02 -0.11 -0.17 0.05 84 1 0.03 -0.05 0.02 0.10 -0.23 0.01 -0.19 0.16 -0.25 85 1 -0.04 -0.01 0.08 -0.16 0.00 0.37 0.21 0.13 -0.18 86 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.01 0.00 0.00 87 1 0.01 0.01 0.02 -0.01 -0.03 -0.04 0.00 0.01 0.01 193 194 195 A A A Frequencies -- 1501.9681 1504.9730 1508.4965 Red. masses -- 1.0963 1.1137 1.1824 Frc consts -- 1.4571 1.4862 1.5852 IR Inten -- 12.3825 4.3064 44.3112 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 6 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 8 6 0.02 0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.01 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 10 1 -0.03 -0.01 -0.01 0.03 -0.01 0.02 0.05 -0.04 0.03 11 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.02 0.04 -0.01 12 6 0.01 0.01 0.01 0.01 0.00 0.01 0.03 0.02 0.02 13 1 -0.03 -0.06 -0.02 -0.02 -0.04 -0.01 -0.07 -0.13 -0.04 14 6 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.01 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 16 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 18 1 0.00 0.01 0.00 -0.02 -0.07 -0.03 0.01 0.01 0.01 19 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.02 -0.20 -0.10 0.17 0.02 0.00 -0.01 21 1 -0.02 -0.01 -0.02 -0.20 -0.08 -0.19 0.01 0.01 0.01 22 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 23 1 -0.02 0.01 -0.01 -0.23 0.13 -0.08 0.01 -0.01 0.01 24 1 0.01 0.01 -0.02 0.08 0.09 -0.24 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 26 1 -0.01 0.00 0.03 -0.15 0.01 0.23 0.01 0.00 -0.02 27 1 0.00 0.03 0.00 0.00 0.29 0.05 0.00 -0.02 0.00 28 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.00 0.00 0.00 29 1 0.01 0.01 -0.01 0.34 0.16 -0.30 -0.03 -0.02 0.03 30 1 0.01 0.01 0.01 0.34 0.20 0.32 -0.03 -0.02 -0.03 31 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.05 -0.03 0.03 -0.01 0.01 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 34 1 0.01 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 36 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 -0.04 0.00 -0.01 0.04 -0.01 0.01 0.04 0.00 0.01 38 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 39 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 41 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 42 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.00 0.02 -0.04 0.00 0.02 -0.02 0.00 45 1 0.02 -0.06 0.01 0.02 -0.05 0.01 0.04 -0.15 0.03 46 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 61 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 62 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 63 1 0.05 0.11 -0.08 -0.01 -0.01 0.01 -0.07 -0.18 0.05 64 1 0.03 -0.15 0.01 0.00 0.02 0.00 0.00 0.20 -0.03 65 1 0.10 -0.02 0.14 -0.01 0.00 -0.02 -0.18 0.03 -0.20 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 67 1 0.00 -0.12 -0.07 0.00 0.01 0.01 -0.06 0.14 0.01 68 1 0.03 0.11 0.07 0.00 -0.01 -0.01 0.03 0.00 -0.09 69 1 0.18 0.00 -0.05 -0.02 0.00 0.01 -0.09 -0.02 0.10 70 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 71 1 -0.02 -0.06 -0.06 0.01 0.01 0.01 0.07 -0.07 0.06 72 1 0.04 0.00 -0.06 -0.01 0.00 0.00 -0.01 0.02 -0.15 73 1 -0.06 0.01 0.02 0.01 0.01 -0.01 0.05 0.15 -0.04 74 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 75 1 0.03 0.05 0.02 0.00 -0.01 0.00 0.00 0.11 0.25 76 1 0.04 -0.03 0.07 0.00 0.00 -0.01 0.16 -0.04 -0.13 77 1 -0.05 -0.05 0.00 0.00 0.00 0.00 -0.14 0.24 -0.01 78 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 79 1 -0.09 0.38 0.00 0.00 -0.02 0.00 -0.15 0.24 -0.14 80 1 -0.20 -0.01 0.21 0.02 0.00 -0.01 0.15 -0.13 0.20 81 1 0.16 0.07 -0.17 0.00 0.00 0.01 0.29 0.25 -0.10 82 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 83 1 0.48 -0.16 -0.02 -0.04 0.00 0.00 -0.16 -0.08 0.04 84 1 0.07 0.15 0.26 -0.02 0.00 -0.03 -0.11 0.04 -0.21 85 1 0.00 -0.16 -0.35 0.01 0.02 0.01 0.10 0.09 -0.04 86 1 0.05 -0.03 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 87 1 0.01 0.03 0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 196 197 198 A A A Frequencies -- 1510.3529 1512.5867 1515.5198 Red. masses -- 2.1675 1.0710 1.0720 Frc consts -- 2.9132 1.4437 1.4506 IR Inten -- 17.9846 12.9287 8.2698 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.06 0.05 0.04 0.01 0.01 0.00 0.01 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.07 0.02 0.02 0.01 0.01 0.01 0.01 0.00 8 6 0.08 -0.01 0.05 0.00 -0.01 0.00 0.01 0.00 0.01 9 6 -0.06 -0.06 -0.04 -0.01 0.00 -0.01 -0.01 -0.01 0.00 10 1 0.22 -0.14 0.13 0.04 -0.01 0.03 0.03 -0.01 0.01 11 6 -0.05 0.14 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.10 0.02 0.07 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.13 -0.33 -0.08 0.01 0.00 0.01 -0.01 -0.03 0.00 14 6 -0.09 -0.10 -0.06 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 15 6 -0.04 0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 -0.07 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.05 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 -0.05 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 31 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 35 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 -0.05 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 41 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.04 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 45 1 0.16 -0.50 0.11 0.01 -0.02 0.01 0.01 -0.04 0.01 46 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 53 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 58 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 59 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 60 6 -0.01 0.01 -0.01 -0.02 0.01 0.03 0.00 -0.02 0.01 61 6 -0.01 0.02 -0.01 0.01 0.01 0.02 0.01 0.01 -0.02 62 6 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 0.01 63 1 0.05 0.15 0.02 -0.04 -0.20 -0.23 -0.02 -0.09 -0.05 64 1 -0.04 -0.10 0.02 0.20 -0.11 -0.03 0.05 0.06 -0.02 65 1 0.15 -0.02 0.11 -0.18 0.01 0.07 -0.08 0.02 -0.08 66 6 0.00 0.01 0.00 -0.02 -0.02 0.01 0.00 -0.02 0.00 67 1 0.08 -0.09 0.03 -0.14 -0.05 -0.17 -0.15 0.12 -0.09 68 1 -0.06 -0.09 0.06 0.16 0.34 0.00 0.13 0.21 -0.09 69 1 -0.02 0.02 -0.08 0.34 -0.04 0.03 0.10 -0.04 0.13 70 6 0.01 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 71 1 -0.05 0.08 -0.03 0.03 -0.25 -0.09 0.10 0.01 0.13 72 1 -0.01 -0.02 0.15 0.12 0.04 -0.29 -0.10 0.02 -0.13 73 1 -0.02 -0.14 0.03 -0.09 0.19 0.01 0.12 0.19 -0.07 74 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 75 1 -0.01 -0.08 -0.15 -0.12 -0.21 -0.14 0.15 0.21 0.03 76 1 -0.09 0.03 0.02 -0.25 0.11 -0.08 0.19 -0.14 0.33 77 1 0.09 -0.10 0.00 0.14 -0.01 -0.01 -0.14 -0.23 0.02 78 6 0.00 0.02 0.00 0.00 0.01 0.00 0.03 0.00 0.00 79 1 0.08 -0.21 0.04 0.03 -0.09 0.01 0.06 0.11 0.13 80 1 0.02 0.05 -0.13 0.03 0.01 -0.06 -0.33 0.12 -0.01 81 1 -0.15 -0.10 0.10 -0.05 -0.03 0.03 -0.14 -0.20 -0.10 82 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 83 1 -0.07 0.06 0.00 -0.09 -0.08 0.02 -0.10 0.17 -0.03 84 1 0.00 -0.01 -0.02 -0.11 0.09 -0.15 0.10 -0.16 0.07 85 1 -0.01 0.00 0.06 0.12 0.09 -0.07 -0.13 -0.03 0.24 86 1 -0.03 0.02 -0.01 -0.01 0.01 -0.01 0.04 -0.03 0.02 87 1 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.03 0.04 199 200 201 A A A Frequencies -- 1522.1408 1527.4812 1532.8082 Red. masses -- 2.3792 1.2173 1.6368 Frc consts -- 3.2478 1.6734 2.2658 IR Inten -- 58.5774 0.5604 11.5230 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.07 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.06 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.04 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 33 6 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.26 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 35 6 0.18 0.01 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 36 6 -0.10 -0.08 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 37 1 0.29 -0.13 0.03 -0.04 0.02 0.00 0.02 -0.01 0.00 38 6 -0.08 0.14 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 39 6 0.11 0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 40 1 -0.18 -0.44 -0.09 0.00 0.02 0.00 0.01 0.01 0.00 41 6 -0.04 -0.10 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 42 6 -0.08 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.23 -0.51 -0.03 -0.03 0.07 0.00 0.02 -0.02 0.00 45 1 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 46 6 0.01 0.00 0.01 0.03 0.01 0.02 0.03 0.01 0.03 47 6 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.03 -0.02 48 1 0.01 -0.01 0.00 0.04 -0.03 0.00 0.12 -0.05 0.03 49 6 0.00 0.01 0.00 -0.03 0.04 0.00 -0.07 0.09 0.00 50 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.07 -0.03 51 6 0.00 0.00 0.00 0.03 0.00 0.02 0.07 0.00 0.04 52 6 0.01 0.00 0.00 0.04 0.00 0.03 0.09 0.00 0.06 53 1 0.00 0.00 0.00 -0.08 0.08 -0.01 -0.17 0.20 -0.03 54 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.08 -0.02 55 1 -0.01 0.00 -0.01 -0.14 0.02 -0.08 -0.31 0.05 -0.16 56 6 0.00 0.00 0.00 -0.02 0.02 0.00 -0.04 0.05 -0.01 57 1 -0.02 0.00 -0.01 -0.14 0.02 -0.08 -0.31 0.05 -0.17 58 1 0.00 0.00 0.00 -0.07 0.08 -0.01 -0.16 0.19 -0.02 59 1 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 -0.09 -0.02 -0.07 60 6 0.00 0.02 0.00 -0.01 -0.04 0.00 0.01 0.03 0.01 61 6 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 -0.01 62 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.02 63 1 0.02 0.07 0.04 0.02 0.13 0.24 -0.05 -0.22 -0.25 64 1 -0.04 -0.03 0.01 -0.21 0.10 0.03 0.23 -0.06 -0.04 65 1 0.07 -0.01 0.04 0.14 0.01 -0.08 -0.21 0.01 0.02 66 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 67 1 0.00 -0.03 -0.01 -0.18 0.12 -0.12 0.11 -0.06 0.09 68 1 0.00 0.01 0.01 0.16 0.25 -0.12 -0.10 -0.16 0.07 69 1 0.02 0.01 -0.02 0.14 -0.04 0.15 -0.10 0.03 -0.08 70 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 71 1 0.04 0.16 0.14 0.11 0.10 0.20 -0.07 -0.10 -0.14 72 1 -0.12 -0.01 0.06 -0.17 0.02 -0.06 0.13 -0.01 0.01 73 1 0.11 0.06 -0.05 0.18 0.16 -0.09 -0.13 -0.09 0.06 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 75 1 0.00 -0.01 -0.03 0.03 0.00 -0.06 0.07 0.11 0.04 76 1 -0.02 0.01 0.02 -0.04 0.00 0.08 0.12 -0.07 0.14 77 1 0.01 -0.03 0.00 0.01 -0.09 0.00 -0.07 -0.09 0.01 78 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 79 1 0.00 -0.07 -0.03 -0.02 -0.22 -0.11 0.00 0.08 0.03 80 1 0.08 -0.02 -0.02 0.31 -0.08 -0.08 -0.10 0.03 0.02 81 1 0.01 0.03 0.05 0.04 0.13 0.16 -0.01 -0.04 -0.06 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.07 -0.01 -0.01 0.21 -0.03 -0.02 -0.01 0.03 0.00 84 1 0.02 0.02 0.05 0.06 0.05 0.15 0.02 -0.03 0.01 85 1 -0.01 -0.03 -0.04 -0.04 -0.10 -0.11 -0.02 -0.01 0.04 86 1 -0.04 0.03 -0.02 -0.10 0.06 -0.04 -0.12 0.06 -0.04 87 1 -0.01 -0.03 -0.04 -0.02 -0.07 -0.10 -0.04 -0.11 -0.13 202 203 204 A A A Frequencies -- 1541.7248 1577.8032 1601.6533 Red. masses -- 1.1368 2.2632 5.9206 Frc consts -- 1.5920 3.3196 8.9485 IR Inten -- 28.2810 735.9153 546.0754 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 0.04 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.01 0.02 0.01 0.06 0.09 0.03 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.27 -0.01 8 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.16 0.16 -0.09 9 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.26 -0.12 0.16 10 1 -0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.44 0.05 -0.27 11 6 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.13 0.22 -0.08 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.10 0.04 13 1 -0.01 -0.02 0.00 0.01 0.00 0.01 0.08 -0.09 0.06 14 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.09 0.17 -0.06 15 6 0.00 0.01 0.00 -0.03 -0.03 -0.02 -0.10 -0.18 -0.06 16 1 -0.01 -0.01 0.00 0.03 0.07 0.01 0.14 0.27 0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 0.01 0.00 0.01 -0.03 0.00 0.03 -0.16 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 33 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 34 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 37 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 39 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 1 0.01 0.02 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 43 8 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 44 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 45 1 0.00 -0.01 0.00 0.01 -0.03 0.01 0.03 -0.29 0.02 46 6 0.01 0.00 0.01 -0.13 -0.01 -0.12 0.03 0.01 0.03 47 6 -0.02 0.01 -0.01 0.20 0.00 0.10 -0.05 0.00 -0.02 48 1 -0.03 0.01 -0.01 -0.40 0.09 -0.13 0.07 -0.01 0.01 49 6 0.03 -0.03 0.01 -0.10 0.03 -0.05 0.02 -0.02 0.00 50 6 0.00 0.02 0.01 0.03 -0.04 0.00 0.00 0.02 0.00 51 6 -0.02 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 52 6 -0.03 0.00 -0.02 0.03 0.03 0.03 -0.02 -0.01 -0.02 53 1 0.06 -0.08 0.01 -0.12 0.23 0.00 0.03 -0.05 0.01 54 6 -0.01 0.03 0.01 0.04 -0.03 0.02 -0.02 0.01 -0.01 55 1 0.10 -0.02 0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 56 6 0.02 -0.02 0.00 -0.04 -0.04 -0.04 0.02 0.02 0.02 57 1 0.09 -0.02 0.05 -0.06 0.05 -0.02 0.03 -0.02 0.01 58 1 0.05 -0.07 0.01 -0.04 0.12 0.02 0.00 -0.03 -0.01 59 1 0.03 -0.01 0.01 0.03 0.13 0.07 -0.01 -0.05 -0.02 60 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.02 -0.04 0.01 62 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.07 -0.25 -0.21 0.00 -0.01 -0.03 0.00 0.00 0.01 64 1 0.20 -0.01 -0.04 0.02 -0.01 0.00 -0.01 0.00 0.00 65 1 -0.23 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.05 -0.01 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 -0.04 -0.08 0.03 0.00 0.00 0.01 0.00 0.00 0.00 69 1 -0.06 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.03 -0.07 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.08 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 75 1 0.14 0.16 -0.01 0.01 0.01 -0.01 -0.03 -0.03 0.04 76 1 0.14 -0.11 0.28 -0.01 0.00 0.04 -0.02 0.02 -0.03 77 1 -0.11 -0.21 0.02 -0.01 -0.03 0.00 -0.02 0.04 0.00 78 6 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 79 1 -0.03 -0.30 -0.15 0.00 -0.15 -0.06 -0.02 0.06 0.00 80 1 0.41 -0.10 -0.12 0.18 -0.03 -0.08 -0.06 0.01 0.03 81 1 0.06 0.16 0.20 0.01 0.05 0.09 0.02 -0.02 -0.06 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.19 0.01 -0.02 0.03 0.01 0.00 0.01 -0.01 0.00 84 1 0.08 0.01 0.17 0.01 0.01 0.02 0.00 0.00 0.00 85 1 -0.07 -0.11 -0.07 -0.01 -0.02 -0.01 0.01 0.01 0.00 86 1 -0.02 0.02 -0.01 0.43 -0.28 0.21 -0.08 0.06 -0.03 87 1 0.01 0.00 0.00 0.00 0.25 0.36 0.00 -0.05 -0.07 205 206 207 A A A Frequencies -- 1630.4453 1638.4960 1663.6913 Red. masses -- 6.7869 5.1479 5.6220 Frc consts -- 10.6301 8.1427 9.1682 IR Inten -- 160.7077 31.1412 223.1197 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.04 0.02 6 7 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.02 8 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.06 0.01 0.04 9 6 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.07 0.00 -0.04 10 1 -0.02 0.00 -0.01 0.03 0.00 0.02 0.09 -0.04 0.05 11 6 -0.01 0.01 0.00 0.01 -0.02 0.01 0.03 0.01 0.02 12 6 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.04 -0.04 -0.03 13 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.04 0.07 0.03 14 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.05 0.03 0.04 15 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.06 -0.07 -0.04 16 1 -0.01 -0.02 0.00 0.01 0.04 0.01 0.06 0.15 0.03 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.06 -0.06 0.03 0.00 0.00 0.00 0.00 0.01 0.01 33 6 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.25 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 0.06 -0.16 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 37 1 -0.07 -0.17 -0.03 -0.01 0.00 0.00 -0.03 0.00 -0.01 38 6 -0.10 0.33 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 39 6 -0.10 -0.33 -0.06 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.35 0.36 0.11 0.00 -0.01 0.00 -0.01 -0.03 -0.01 41 6 -0.03 0.25 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.13 -0.28 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 44 1 0.22 -0.33 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 45 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.03 0.01 0.02 46 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.03 0.02 0.01 47 6 -0.01 0.00 0.00 0.06 0.02 0.04 -0.02 -0.02 -0.01 48 1 0.01 0.00 0.00 -0.24 0.07 -0.08 0.03 -0.03 0.01 49 6 0.00 0.00 0.00 -0.12 -0.20 -0.15 -0.12 0.10 -0.03 50 6 0.00 0.00 0.00 -0.01 0.18 0.06 0.20 -0.22 0.04 51 6 0.00 0.00 0.00 0.17 0.07 0.13 0.24 -0.11 0.10 52 6 0.00 0.00 0.00 -0.11 -0.12 -0.11 -0.24 0.11 -0.11 53 1 0.00 0.00 0.00 0.20 -0.16 0.06 -0.12 0.35 0.06 54 6 0.00 0.00 0.00 -0.05 -0.17 -0.09 -0.19 0.22 -0.03 55 1 0.00 0.00 0.00 -0.28 0.12 -0.11 -0.29 -0.07 -0.19 56 6 0.00 0.00 0.00 0.13 0.27 0.18 0.10 -0.10 0.03 57 1 0.00 0.00 0.00 0.14 -0.17 0.02 0.27 0.07 0.19 58 1 0.00 0.00 0.00 -0.21 0.06 -0.10 0.11 -0.32 -0.06 59 1 0.00 -0.01 0.00 -0.19 -0.39 -0.26 0.14 -0.06 0.06 60 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 62 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.02 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 0.00 0.01 81 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.01 0.01 0.00 0.03 -0.04 0.01 -0.02 0.00 0.02 87 1 0.00 0.00 0.00 0.00 0.04 0.05 0.00 -0.03 -0.01 208 209 210 A A A Frequencies -- 1667.7871 1670.4878 1675.3202 Red. masses -- 5.5207 5.6697 5.8319 Frc consts -- 9.0475 9.3217 9.6440 IR Inten -- 288.9044 200.3274 534.2818 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 -0.03 -0.03 -0.02 0.02 0.01 0.01 -0.18 -0.18 -0.11 6 7 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.00 7 6 0.05 0.03 0.04 0.06 0.10 0.05 0.13 -0.06 0.09 8 6 -0.08 -0.03 -0.05 -0.18 -0.11 -0.12 -0.04 0.05 -0.02 9 6 0.09 0.01 0.06 0.19 0.05 0.12 0.06 -0.06 0.04 10 1 -0.14 0.07 -0.08 -0.31 0.18 -0.18 -0.03 -0.05 -0.01 11 6 -0.04 -0.05 -0.02 -0.07 -0.23 -0.04 -0.03 0.20 -0.02 12 6 0.06 0.09 0.04 0.15 0.30 0.10 -0.01 -0.15 0.00 13 1 -0.09 -0.11 -0.06 -0.29 -0.30 -0.19 0.15 0.04 0.10 14 6 -0.07 -0.05 -0.05 -0.11 -0.13 -0.07 -0.12 -0.01 -0.09 15 6 0.05 0.06 0.03 0.00 0.03 0.00 0.26 0.28 0.17 16 1 -0.06 -0.15 -0.04 -0.06 -0.07 -0.04 -0.20 -0.60 -0.11 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 18 1 -0.01 0.04 0.00 0.00 0.02 0.00 -0.04 0.18 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 0.01 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 32 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.02 33 6 0.02 -0.02 0.00 0.00 0.01 0.00 0.03 0.01 0.00 34 1 -0.11 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.02 0.00 35 6 -0.21 -0.02 -0.03 0.08 0.00 0.01 0.03 -0.01 0.00 36 6 0.34 -0.05 0.05 -0.14 0.02 -0.02 -0.07 0.02 -0.01 37 1 -0.46 -0.01 -0.08 0.18 0.01 0.03 0.09 0.01 0.02 38 6 -0.20 0.07 -0.03 0.08 -0.03 0.01 0.04 -0.03 0.00 39 6 0.19 0.14 0.05 -0.07 -0.05 -0.02 -0.03 -0.01 -0.01 40 1 -0.14 -0.41 -0.08 0.05 0.16 0.03 0.02 0.07 0.01 41 6 -0.22 -0.07 -0.05 0.09 0.02 0.02 0.04 0.00 0.01 42 6 0.12 -0.02 0.02 -0.05 0.01 -0.01 -0.03 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 -0.10 -0.23 -0.04 0.04 0.09 0.02 0.01 0.06 0.01 45 1 -0.07 0.02 -0.04 -0.22 0.13 -0.14 0.10 -0.16 0.06 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 47 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.04 -0.01 0.02 48 1 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.02 49 6 -0.01 0.01 0.00 -0.04 0.02 -0.01 -0.05 0.02 -0.02 50 6 0.01 -0.01 0.00 0.05 -0.05 0.01 0.04 -0.04 0.01 51 6 0.01 -0.01 0.01 0.06 -0.02 0.03 0.06 -0.01 0.03 52 6 -0.01 0.01 -0.01 -0.06 0.02 -0.02 -0.06 0.02 -0.03 53 1 -0.01 0.02 0.00 -0.03 0.08 0.01 -0.02 0.08 0.01 54 6 -0.01 0.01 0.00 -0.04 0.04 -0.01 -0.04 0.03 -0.01 55 1 -0.02 0.00 -0.01 -0.07 -0.01 -0.04 -0.09 0.00 -0.05 56 6 0.01 0.00 0.00 0.02 -0.02 0.01 0.03 0.00 0.02 57 1 0.02 0.00 0.01 0.06 0.01 0.04 0.06 0.01 0.04 58 1 0.00 -0.02 0.00 0.02 -0.06 -0.01 0.00 -0.05 -0.02 59 1 0.01 -0.01 0.00 0.03 -0.02 0.01 0.02 -0.03 0.00 60 6 0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.01 0.00 0.01 0.03 0.01 0.02 0.01 -0.01 0.01 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.03 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 1 -0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 69 1 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 70 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 72 1 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 73 1 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 0.01 76 1 -0.01 0.00 0.00 -0.04 0.01 0.01 -0.02 0.01 0.00 77 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 0.01 -0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.01 81 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.01 86 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.04 -0.02 0.01 87 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 211 212 213 A A A Frequencies -- 1742.0964 3029.6087 3036.0282 Red. masses -- 7.7138 1.0822 1.0362 Frc consts -- 13.7932 5.8523 5.6274 IR Inten -- 641.5107 22.0329 44.6542 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.43 -0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 18 1 -0.03 -0.01 -0.04 0.24 0.09 -0.35 0.00 0.00 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 24 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 27 1 0.00 0.01 0.00 0.02 0.01 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 29 1 0.02 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 30 1 0.02 0.00 0.01 0.08 0.03 -0.12 0.00 0.00 0.00 31 6 0.03 0.00 0.00 0.04 0.02 -0.06 0.00 0.00 0.00 32 1 0.19 -0.18 0.08 -0.48 -0.18 0.71 0.00 0.00 0.00 33 6 0.55 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.49 0.31 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 35 6 -0.10 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 41 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.05 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.09 -0.04 0.02 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.19 65 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.18 0.03 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.06 0.09 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 -0.04 0.02 69 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.15 0.02 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.17 -0.30 72 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.42 -0.07 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.07 0.47 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.09 0.05 76 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.07 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.14 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 80 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.23 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.06 -0.11 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.07 86 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3036.5344 3039.0878 3039.6523 Red. masses -- 1.0362 1.0390 1.0402 Frc consts -- 5.6293 5.6541 5.6628 IR Inten -- 17.0253 77.7703 66.4248 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.00 0.00 0.00 63 1 -0.02 0.01 0.00 -0.21 0.09 -0.04 -0.02 0.01 0.00 64 1 0.02 0.01 0.06 0.14 0.09 0.48 0.01 0.01 0.04 65 1 0.00 -0.05 -0.01 0.00 -0.42 -0.08 0.00 -0.05 -0.01 66 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 67 1 0.06 0.03 -0.04 -0.35 -0.19 0.28 0.03 0.02 -0.02 68 1 -0.04 0.02 -0.01 0.23 -0.11 0.06 -0.02 0.01 -0.01 69 1 0.00 -0.07 -0.01 0.03 0.43 0.07 0.00 -0.04 -0.01 70 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 71 1 -0.17 -0.09 0.16 0.01 0.01 -0.01 0.06 0.03 -0.05 72 1 0.03 0.22 0.04 0.00 -0.01 0.00 -0.01 -0.07 -0.01 73 1 -0.07 -0.04 -0.25 0.00 0.00 0.01 0.03 0.01 0.08 74 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 -0.03 75 1 0.10 -0.09 0.05 -0.01 0.01 0.00 -0.36 0.33 -0.16 76 1 0.02 0.06 0.02 0.00 0.00 0.00 -0.07 -0.23 -0.06 77 1 -0.02 -0.01 -0.15 0.00 0.00 0.01 0.07 0.04 0.52 78 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 79 1 -0.12 -0.03 0.07 0.02 0.01 -0.01 -0.36 -0.09 0.20 80 1 0.02 0.06 0.01 -0.01 -0.02 0.00 0.06 0.16 0.04 81 1 0.09 -0.09 0.03 -0.02 0.02 -0.01 0.26 -0.25 0.09 82 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 83 1 0.04 0.06 0.48 0.00 0.00 0.03 0.01 0.01 0.07 84 1 0.45 0.13 -0.24 0.03 0.01 -0.02 0.06 0.02 -0.03 85 1 -0.32 0.26 -0.15 -0.02 0.02 -0.01 -0.05 0.04 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 3040.0775 3043.5906 3044.0537 Red. masses -- 1.0697 1.0692 1.0398 Frc consts -- 5.8248 5.8357 5.6766 IR Inten -- 37.4281 40.7466 21.0207 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.01 -0.23 -0.09 0.33 0.00 0.00 0.01 19 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 20 1 0.02 0.01 0.03 0.03 0.02 0.06 0.00 0.00 0.00 21 1 -0.03 -0.01 0.03 0.17 0.08 -0.23 0.00 0.00 0.00 22 6 -0.01 -0.02 0.04 0.00 0.02 -0.04 0.00 0.00 0.00 23 1 0.26 0.13 -0.44 -0.27 -0.14 0.46 -0.01 0.00 0.02 24 1 -0.12 0.05 0.00 0.23 -0.11 0.00 0.01 0.00 0.00 25 6 0.03 -0.01 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 26 1 0.04 0.25 -0.03 0.02 0.14 -0.02 0.00 0.01 0.00 27 1 -0.41 -0.14 0.65 -0.15 -0.05 0.24 0.00 0.00 0.01 28 6 -0.01 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.11 0.07 0.19 0.00 0.00 0.00 30 1 0.09 0.04 -0.13 0.24 0.10 -0.36 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 32 1 -0.02 -0.01 0.03 -0.07 -0.03 0.11 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.06 0.03 64 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.10 -0.06 -0.34 65 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.31 0.06 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 67 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.28 -0.15 0.22 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.09 0.05 69 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.35 0.06 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.07 0.12 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.17 0.03 73 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.19 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.08 0.04 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.11 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 79 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.30 -0.07 0.16 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.14 0.04 81 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.21 -0.21 0.08 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.12 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.04 0.06 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.06 0.04 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 3045.1870 3045.8191 3049.6042 Red. masses -- 1.0682 1.0410 1.0676 Frc consts -- 5.8364 5.6901 5.8498 IR Inten -- 51.4605 109.7749 4.1395 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.02 0.01 -0.03 18 1 0.27 0.10 -0.39 0.01 0.00 -0.01 -0.21 -0.08 0.31 19 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 20 1 -0.05 -0.03 -0.10 0.00 0.00 0.00 0.07 0.04 0.15 21 1 -0.10 -0.05 0.14 0.00 0.00 0.00 0.21 0.10 -0.30 22 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.24 -0.12 0.41 -0.01 -0.01 0.02 0.00 0.00 0.01 24 1 0.26 -0.12 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 25 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.04 0.26 -0.03 0.00 0.01 0.00 0.02 0.12 -0.01 27 1 -0.19 -0.07 0.31 0.00 0.00 0.00 -0.04 -0.01 0.06 28 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 0.02 -0.01 29 1 -0.11 -0.07 -0.19 0.00 0.00 -0.01 -0.22 -0.14 -0.38 30 1 -0.17 -0.07 0.26 -0.01 0.00 0.01 -0.31 -0.13 0.47 31 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 32 1 0.10 0.04 -0.16 0.00 0.00 -0.01 -0.18 -0.07 0.27 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.11 -0.04 0.02 0.00 0.00 0.00 64 1 0.00 0.00 0.01 -0.08 -0.05 -0.27 0.00 0.00 0.00 65 1 0.00 -0.01 0.00 0.00 0.23 0.04 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 67 1 0.01 0.00 -0.01 -0.16 -0.09 0.13 0.00 0.00 0.00 68 1 -0.01 0.00 0.00 0.11 -0.05 0.03 0.00 0.00 0.00 69 1 0.00 -0.01 0.00 0.01 0.20 0.03 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.08 -0.04 0.07 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.09 0.01 0.00 0.00 0.00 73 1 0.00 0.00 0.01 -0.03 -0.02 -0.11 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 75 1 0.01 -0.01 0.00 -0.24 0.22 -0.11 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.04 -0.14 -0.04 0.00 0.00 0.00 77 1 0.00 0.00 -0.01 0.04 0.03 0.35 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 79 1 -0.01 0.00 0.00 0.37 0.09 -0.21 0.00 0.00 0.00 80 1 0.00 0.00 0.00 -0.06 -0.16 -0.04 0.00 0.00 0.00 81 1 0.01 -0.01 0.00 -0.27 0.26 -0.10 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.02 0.16 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.15 0.05 -0.08 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.10 0.08 -0.05 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 3057.0875 3103.2178 3103.7267 Red. masses -- 1.0675 1.0993 1.0963 Frc consts -- 5.8780 6.2371 6.2225 IR Inten -- 18.7364 66.0924 68.6078 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.10 0.39 -0.02 -0.01 0.02 0.00 0.00 0.00 19 6 0.05 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 20 1 -0.21 -0.13 -0.40 0.06 0.03 0.11 0.07 0.04 0.12 21 1 -0.39 -0.17 0.53 -0.03 -0.01 0.04 0.02 0.01 -0.03 22 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.07 0.02 0.02 23 1 -0.01 -0.01 0.02 0.07 0.04 -0.13 0.13 0.08 -0.24 24 1 0.12 -0.05 0.00 0.17 -0.08 0.01 0.72 -0.36 0.03 25 6 0.00 0.00 0.00 -0.02 -0.06 0.02 0.01 0.04 -0.01 26 1 0.00 0.02 0.00 0.09 0.68 -0.05 -0.06 -0.43 0.03 27 1 -0.01 0.00 0.01 0.12 0.03 -0.20 -0.05 -0.01 0.08 28 6 0.01 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.02 29 1 -0.05 -0.03 -0.08 0.27 0.17 0.44 0.06 0.04 0.10 30 1 -0.03 -0.02 0.05 -0.16 -0.07 0.22 -0.08 -0.03 0.11 31 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.11 -0.04 0.17 -0.03 -0.01 0.04 -0.01 -0.01 0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3104.9900 3105.7277 3107.9491 Red. masses -- 1.1024 1.1022 1.1041 Frc consts -- 6.2617 6.2637 6.2835 IR Inten -- 26.9554 54.3381 31.7663 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.06 -0.18 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 0.15 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.14 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.02 26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.38 0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.04 0.24 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.19 0.49 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.11 0.36 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.06 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.01 0.01 -0.01 -0.05 -0.05 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 64 1 -0.03 -0.02 -0.11 0.13 0.07 0.47 0.00 0.00 0.01 65 1 0.00 -0.12 -0.02 0.00 0.55 0.09 0.00 0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 71 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 72 1 0.00 0.03 0.01 -0.01 -0.12 -0.02 0.00 0.00 0.00 73 1 0.01 0.00 0.02 -0.03 -0.01 -0.10 0.00 0.00 0.00 74 6 0.02 -0.02 0.04 -0.02 0.01 -0.04 0.00 0.00 0.00 75 1 -0.25 0.23 -0.11 0.23 -0.21 0.09 -0.01 0.01 0.00 76 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 77 1 -0.04 -0.04 -0.35 0.03 0.03 0.33 0.00 0.00 -0.01 78 6 -0.07 0.03 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 79 1 0.46 0.13 -0.26 0.24 0.06 -0.14 0.00 0.00 0.00 80 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 81 1 0.42 -0.43 0.17 0.21 -0.21 0.09 0.00 0.00 0.00 82 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 83 1 0.01 0.00 0.04 0.00 -0.01 -0.05 0.00 0.00 0.00 84 1 -0.09 -0.03 0.05 -0.05 -0.02 0.03 0.00 0.00 0.00 85 1 -0.05 0.04 -0.03 -0.09 0.07 -0.04 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3108.1171 3110.2109 3113.8282 Red. masses -- 1.1020 1.1021 1.1030 Frc consts -- 6.2725 6.2813 6.3010 IR Inten -- 19.9264 31.7832 48.8328 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.08 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.09 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.23 0.67 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.13 0.37 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 0.16 24 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.14 0.07 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 26 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.13 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.07 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.03 30 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 -0.04 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 63 1 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 64 1 0.09 0.05 0.32 0.05 0.03 0.17 0.00 0.00 0.00 65 1 0.00 0.40 0.06 0.00 0.20 0.03 0.00 0.00 0.00 66 6 0.02 0.04 -0.01 -0.04 -0.06 0.02 0.00 0.00 0.00 67 1 -0.25 -0.13 0.20 0.39 0.20 -0.32 0.00 0.00 0.00 68 1 -0.02 0.02 -0.01 0.03 -0.03 0.01 0.00 0.00 0.00 69 1 -0.02 -0.36 -0.06 0.03 0.57 0.10 0.00 0.00 0.00 70 6 0.00 0.00 0.01 0.02 0.03 0.00 0.00 0.00 0.00 71 1 0.06 0.03 -0.05 -0.15 -0.07 0.14 0.00 0.00 0.00 72 1 0.00 -0.03 0.00 -0.03 -0.29 -0.05 0.00 0.00 0.00 73 1 -0.03 -0.02 -0.10 -0.01 0.00 -0.04 0.00 0.00 0.00 74 6 0.03 -0.02 0.04 0.02 -0.01 0.03 0.00 0.00 0.00 75 1 -0.30 0.27 -0.12 -0.19 0.17 -0.08 0.00 0.00 0.00 76 1 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 77 1 -0.04 -0.04 -0.41 -0.03 -0.03 -0.24 0.00 0.00 0.00 78 6 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 79 1 -0.15 -0.04 0.08 -0.05 -0.01 0.03 0.00 0.00 0.00 80 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.13 0.13 -0.05 -0.04 0.05 -0.02 0.00 0.00 0.00 82 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.01 0.07 0.00 0.01 0.04 0.00 0.00 0.00 84 1 0.05 0.02 -0.03 0.04 0.01 -0.02 0.00 0.00 0.00 85 1 0.11 -0.09 0.05 0.08 -0.07 0.04 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3114.3973 3115.1462 3116.9092 Red. masses -- 1.1026 1.1029 1.1013 Frc consts -- 6.3010 6.3060 6.3038 IR Inten -- 63.1919 63.7336 105.6103 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 64 1 0.00 0.00 0.01 0.02 0.01 0.06 0.04 0.02 0.14 65 1 0.00 0.01 0.00 0.00 0.07 0.01 0.00 0.18 0.03 66 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 67 1 0.00 0.00 0.00 -0.08 -0.04 0.07 0.14 0.07 -0.11 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 69 1 0.00 0.01 0.00 0.00 -0.12 -0.02 0.01 0.20 0.04 70 6 0.00 0.00 0.00 0.02 0.01 -0.09 -0.03 -0.08 -0.02 71 1 -0.01 -0.01 0.01 -0.49 -0.24 0.41 0.25 0.11 -0.23 72 1 0.00 -0.03 -0.01 0.01 0.05 -0.01 0.07 0.76 0.12 73 1 0.00 0.00 -0.01 0.21 0.10 0.66 0.09 0.03 0.31 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 78 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.09 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.08 0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.07 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 83 1 0.07 0.07 0.53 0.00 0.00 0.00 0.01 0.01 0.10 84 1 -0.65 -0.21 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 -0.22 0.20 -0.12 0.00 0.00 0.00 0.07 -0.06 0.03 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3118.2293 3157.5477 3170.1673 Red. masses -- 1.1016 1.0992 1.0578 Frc consts -- 6.3106 6.4570 6.2633 IR Inten -- 90.7021 27.0630 47.7286 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 0.02 0.01 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.08 -0.03 0.01 64 1 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.02 65 1 0.00 0.05 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 66 6 0.00 0.00 0.00 -0.08 0.05 0.00 0.00 0.00 0.00 67 1 0.03 0.01 -0.02 0.15 0.10 -0.13 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.81 -0.38 0.22 0.00 0.00 0.00 69 1 0.00 0.04 0.01 -0.03 -0.28 -0.05 0.00 0.00 0.00 70 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 0.09 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 74 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 75 1 -0.10 0.09 -0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.04 0.11 0.03 0.00 0.01 0.00 77 1 -0.01 -0.01 -0.13 0.00 0.00 0.03 0.00 0.00 0.00 78 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.08 -0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.00 80 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.01 81 1 -0.08 0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 82 6 0.05 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.05 -0.09 -0.58 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.05 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.54 0.45 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.46 -0.53 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.52 0.45 -0.07 238 239 240 A A A Frequencies -- 3172.6273 3173.2929 3173.3356 Red. masses -- 1.0907 1.0887 1.0967 Frc consts -- 6.4683 6.4594 6.5071 IR Inten -- 14.6235 6.6469 9.1653 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 -0.06 0.04 -0.04 -0.01 0.01 -0.01 16 1 0.06 -0.05 0.04 0.69 -0.52 0.47 0.09 -0.07 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.02 0.04 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.14 0.98 0.01 -0.01 -0.08 0.00 0.00 -0.03 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.07 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 0.04 -0.02 63 1 0.01 0.00 0.00 -0.11 0.04 -0.02 0.83 -0.32 0.13 64 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.05 0.04 0.19 65 1 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.21 -0.04 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 76 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.06 0.18 0.04 77 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 80 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.05 0.15 0.05 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.02 0.03 0.01 -0.03 -0.04 -0.01 0.04 0.05 87 1 0.03 -0.02 0.00 -0.03 0.03 0.00 0.05 -0.04 0.01 241 242 243 A A A Frequencies -- 3185.2785 3188.2697 3193.9122 Red. masses -- 1.0950 1.0945 1.0891 Frc consts -- 6.5456 6.5548 6.5456 IR Inten -- 4.4179 20.7275 8.4341 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.90 0.12 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.17 -0.08 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.00 -0.25 0.09 -0.04 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 -0.01 -0.06 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 1 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 68 1 0.08 -0.04 0.02 -0.08 0.04 -0.02 0.00 0.00 0.00 69 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 0.06 0.02 -0.01 -0.06 -0.02 0.00 0.00 0.00 75 1 0.09 -0.08 0.04 -0.10 0.08 -0.05 0.00 0.00 0.00 76 1 -0.19 -0.58 -0.14 0.21 0.63 0.14 0.00 0.00 0.00 77 1 -0.02 -0.01 -0.14 0.02 0.01 0.15 0.00 0.00 0.00 78 6 -0.02 -0.06 -0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 79 1 0.14 0.03 -0.08 0.12 0.02 -0.07 0.00 0.00 0.00 80 1 0.23 0.65 0.19 0.19 0.56 0.17 0.00 0.00 0.00 81 1 -0.10 0.08 -0.04 -0.09 0.07 -0.03 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.00 87 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3195.0236 3195.4555 3202.3719 Red. masses -- 1.0895 1.0891 1.0883 Frc consts -- 6.5528 6.5521 6.5758 IR Inten -- 1.6538 5.1030 1.6088 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 -0.01 -0.07 -0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 12 6 -0.01 0.01 -0.01 0.05 -0.05 0.03 0.00 0.00 0.00 13 1 0.13 -0.13 0.08 -0.57 0.58 -0.38 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.06 -0.03 -0.04 0.28 0.13 0.19 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 51 6 0.01 -0.07 -0.03 0.00 -0.02 -0.01 0.00 0.03 0.01 52 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 53 1 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 -0.20 -0.11 -0.16 54 6 0.02 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 55 1 -0.07 0.81 0.29 -0.02 0.18 0.06 0.03 -0.31 -0.11 56 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.03 -0.01 57 1 -0.01 0.13 0.04 0.00 0.03 0.01 -0.05 0.60 0.19 58 1 -0.26 -0.15 -0.22 -0.05 -0.03 -0.04 -0.12 -0.06 -0.09 59 1 0.17 -0.12 0.06 0.03 -0.02 0.01 0.48 -0.34 0.17 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 247 248 249 A A A Frequencies -- 3211.9006 3214.7539 3216.7802 Red. masses -- 1.0916 1.0938 1.0927 Frc consts -- 6.6347 6.6604 6.6620 IR Inten -- 11.0845 25.0832 12.5451 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.52 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.23 0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.39 0.05 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.07 -0.03 -0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.31 0.20 -0.03 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.74 0.35 0.17 0.00 0.00 0.00 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.60 0.28 0.39 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.34 -0.19 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.02 0.20 0.07 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.47 0.16 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.34 0.18 0.28 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.39 0.27 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3221.1682 3226.9307 3231.3891 Red. masses -- 1.0956 1.0991 1.0943 Frc consts -- 6.6975 6.7433 6.7324 IR Inten -- 19.3142 36.0221 24.9374 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 10 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.12 0.83 0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.09 0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.40 0.19 0.26 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.04 -0.02 -0.03 -0.04 -0.02 -0.03 0.00 0.00 0.00 51 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 6 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 53 1 0.45 0.25 0.36 0.38 0.21 0.30 -0.01 0.00 -0.01 54 6 -0.04 -0.02 -0.03 0.03 0.02 0.02 0.00 0.00 0.00 55 1 -0.02 0.18 0.06 0.01 -0.12 -0.04 0.00 0.00 0.00 56 6 -0.02 0.02 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 57 1 -0.02 0.22 0.07 -0.04 0.49 0.16 0.00 -0.01 0.00 58 1 0.45 0.25 0.37 -0.31 -0.17 -0.26 0.01 0.00 0.01 59 1 0.25 -0.18 0.08 -0.37 0.27 -0.13 0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 87 1 0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3234.7674 3242.3769 3262.8043 Red. masses -- 1.0927 1.0916 1.1147 Frc consts -- 6.7366 6.7617 6.9917 IR Inten -- 26.6076 0.8243 1.5185 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.77 -0.51 0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.32 0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.05 -0.07 -0.03 47 6 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 -0.02 -0.01 48 1 0.00 0.00 0.00 -0.05 0.84 0.43 -0.01 0.28 0.14 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 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 -0.02 -0.01 -0.02 0.02 0.01 0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.03 -0.14 -0.17 -0.08 0.42 0.49 87 1 0.00 0.00 0.00 0.16 -0.14 0.02 -0.52 0.43 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 8 and mass 15.99491 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 1 and mass 1.00783 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 1 and mass 1.00783 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 1 and mass 1.00783 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 1 and mass 1.00783 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Molecular mass: 642.24209 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99081 -0.13501 0.00782 Y 0.13493 0.99080 0.01005 Z -0.00910 -0.00891 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00432 0.00378 0.00253 Rotational constants (GHZ): 0.09000 0.07884 0.05280 1 imaginary frequencies ignored. Zero-point vibrational energy 1933733.7 (Joules/Mol) 462.17344 (Kcal/Mol) Warning -- explicit consideration of 74 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.24 32.18 33.59 39.32 56.80 (Kelvin) 77.11 82.19 90.62 92.92 105.73 121.95 124.37 139.53 150.39 157.94 172.72 186.09 190.04 201.91 222.21 226.14 238.53 250.41 276.50 312.97 333.54 358.42 363.36 371.58 380.97 395.79 398.55 409.10 426.97 441.72 444.80 451.90 468.11 479.46 482.39 494.42 508.24 510.52 517.42 528.73 538.97 544.77 551.05 557.95 559.17 566.90 583.58 596.42 611.33 613.69 625.51 651.65 668.11 677.73 690.24 699.60 712.54 748.14 751.93 753.58 798.00 809.24 818.36 821.75 832.46 836.59 853.90 867.09 879.92 907.83 935.79 942.18 967.34 1002.27 1008.83 1037.44 1057.61 1073.40 1117.68 1119.99 1124.21 1168.72 1172.90 1180.55 1188.04 1206.72 1212.46 1242.77 1247.59 1262.50 1266.22 1285.80 1289.93 1320.62 1363.05 1365.21 1367.58 1368.76 1375.15 1378.49 1388.72 1396.10 1397.24 1402.81 1416.06 1443.57 1445.62 1446.52 1449.53 1458.69 1465.43 1465.89 1472.54 1474.18 1496.48 1510.89 1512.23 1516.45 1524.06 1533.10 1544.12 1548.51 1552.25 1575.58 1602.15 1616.24 1621.81 1634.36 1645.72 1652.43 1671.72 1692.19 1697.88 1710.77 1724.42 1739.63 1768.74 1773.93 1777.84 1787.05 1787.91 1788.76 1800.92 1802.66 1823.90 1825.95 1846.95 1848.95 1854.57 1868.66 1882.89 1900.13 1919.57 1938.51 1946.35 1952.25 1959.29 1964.90 1965.64 1983.89 1991.58 2003.78 2008.17 2008.54 2013.60 2014.43 2017.99 2024.69 2029.70 2050.72 2052.86 2076.32 2082.19 2103.10 2109.18 2115.74 2124.67 2129.32 2137.98 2143.04 2143.59 2148.30 2150.51 2152.63 2153.86 2156.23 2160.99 2165.32 2170.39 2173.06 2176.27 2180.49 2190.02 2197.70 2205.37 2218.20 2270.10 2304.42 2345.84 2357.43 2393.68 2399.57 2403.46 2410.41 2506.49 4358.93 4368.16 4368.89 4372.56 4373.38 4373.99 4379.04 4379.71 4381.34 4382.25 4387.69 4398.46 4464.83 4465.56 4467.38 4468.44 4471.64 4471.88 4474.89 4480.10 4480.92 4481.99 4484.53 4486.43 4543.00 4561.16 4564.70 4565.65 4565.72 4582.90 4587.20 4595.32 4596.92 4597.54 4607.49 4621.20 4625.31 4628.22 4634.54 4642.83 4649.24 4654.10 4665.05 4694.44 Zero-point correction= 0.736520 (Hartree/Particle) Thermal correction to Energy= 0.777159 Thermal correction to Enthalpy= 0.778103 Thermal correction to Gibbs Free Energy= 0.664459 Sum of electronic and zero-point Energies= -3343.891130 Sum of electronic and thermal Energies= -3343.850491 Sum of electronic and thermal Enthalpies= -3343.849547 Sum of electronic and thermal Free Energies= -3343.963191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 487.674 162.838 239.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.262 Rotational 0.889 2.981 37.993 Vibrational 485.897 156.876 155.928 Vibration 1 0.593 1.986 6.602 Vibration 2 0.593 1.985 6.412 Vibration 3 0.593 1.985 6.327 Vibration 4 0.593 1.984 6.015 Vibration 5 0.594 1.981 5.285 Vibration 6 0.596 1.976 4.680 Vibration 7 0.596 1.975 4.554 Vibration 8 0.597 1.972 4.362 Vibration 9 0.597 1.971 4.312 Vibration 10 0.599 1.967 4.058 Vibration 11 0.601 1.960 3.778 Vibration 12 0.601 1.959 3.739 Vibration 13 0.603 1.951 3.514 Vibration 14 0.605 1.946 3.368 Vibration 15 0.606 1.941 3.273 Vibration 16 0.609 1.933 3.100 Vibration 17 0.612 1.924 2.956 Vibration 18 0.612 1.921 2.915 Vibration 19 0.615 1.913 2.799 Vibration 20 0.620 1.898 2.617 Vibration 21 0.621 1.895 2.584 Vibration 22 0.624 1.885 2.483 Vibration 23 0.627 1.874 2.391 Vibration 24 0.634 1.851 2.207 Vibration 25 0.646 1.814 1.980 Vibration 26 0.653 1.792 1.865 Vibration 27 0.662 1.764 1.737 Vibration 28 0.664 1.758 1.713 Vibration 29 0.667 1.749 1.674 Vibration 30 0.671 1.738 1.630 Vibration 31 0.677 1.719 1.564 Vibration 32 0.678 1.716 1.552 Vibration 33 0.683 1.703 1.507 Vibration 34 0.690 1.680 1.435 Vibration 35 0.697 1.660 1.378 Vibration 36 0.699 1.656 1.367 Vibration 37 0.702 1.647 1.341 Vibration 38 0.709 1.625 1.283 Vibration 39 0.715 1.609 1.244 Vibration 40 0.716 1.605 1.235 Vibration 41 0.722 1.588 1.195 Vibration 42 0.729 1.569 1.152 Vibration 43 0.731 1.565 1.145 Vibration 44 0.734 1.555 1.124 Vibration 45 0.740 1.539 1.090 Vibration 46 0.746 1.524 1.061 Vibration 47 0.749 1.516 1.045 Vibration 48 0.752 1.506 1.027 Vibration 49 0.756 1.496 1.009 Vibration 50 0.757 1.494 1.005 Vibration 51 0.761 1.483 0.985 Vibration 52 0.771 1.458 0.942 Vibration 53 0.778 1.439 0.911 Vibration 54 0.787 1.416 0.875 Vibration 55 0.788 1.412 0.870 Vibration 56 0.795 1.394 0.843 Vibration 57 0.811 1.354 0.787 Vibration 58 0.822 1.329 0.754 Vibration 59 0.828 1.314 0.735 Vibration 60 0.836 1.295 0.711 Vibration 61 0.842 1.281 0.693 Vibration 62 0.851 1.261 0.670 Vibration 63 0.875 1.206 0.610 Vibration 64 0.878 1.200 0.604 Vibration 65 0.879 1.197 0.601 Vibration 66 0.910 1.130 0.535 Vibration 67 0.918 1.113 0.519 Vibration 68 0.925 1.099 0.507 Vibration 69 0.927 1.094 0.502 Vibration 70 0.935 1.078 0.488 Vibration 71 0.938 1.071 0.483 Vibration 72 0.951 1.046 0.461 Vibration 73 0.961 1.026 0.445 Vibration 74 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot -305.629442 -703.737796 Total V=0 33.145638 76.320652 Vib (Bot) -322.087136 -741.633038 Vib (Bot) 1 0.101929D+02 1.008298 2.321693 Vib (Bot) 2 0.925993D+01 0.966608 2.225697 Vib (Bot) 3 0.887229D+01 0.948036 2.182933 Vib (Bot) 4 0.757781D+01 0.879544 2.025224 Vib (Bot) 5 0.524100D+01 0.719414 1.656511 Vib (Bot) 6 0.385576D+01 0.586110 1.349569 Vib (Bot) 7 0.361596D+01 0.558223 1.285356 Vib (Bot) 8 0.327764D+01 0.515561 1.187124 Vib (Bot) 9 0.319578D+01 0.504577 1.161832 Vib (Bot) 10 0.280529D+01 0.447977 1.031505 Vib (Bot) 11 0.242793D+01 0.385236 0.887040 Vib (Bot) 12 0.237998D+01 0.376574 0.867093 Vib (Bot) 13 0.211740D+01 0.325804 0.750191 Vib (Bot) 14 0.196159D+01 0.292608 0.673754 Vib (Bot) 15 0.186581D+01 0.270868 0.623696 Vib (Bot) 16 0.170233D+01 0.231044 0.532000 Vib (Bot) 17 0.157645D+01 0.197680 0.455176 Vib (Bot) 18 0.154262D+01 0.188258 0.433481 Vib (Bot) 19 0.144883D+01 0.161016 0.370754 Vib (Bot) 20 0.131121D+01 0.117672 0.270950 Vib (Bot) 21 0.128737D+01 0.109704 0.252603 Vib (Bot) 22 0.121722D+01 0.085371 0.196574 Vib (Bot) 23 0.115636D+01 0.063092 0.145275 Vib (Bot) 24 0.104060D+01 0.017285 0.039800 Vib (Bot) 25 0.910261D+00 -0.040834 -0.094024 Vib (Bot) 26 0.848935D+00 -0.071126 -0.163773 Vib (Bot) 27 0.783798D+00 -0.105796 -0.243604 Vib (Bot) 28 0.771879D+00 -0.112451 -0.258927 Vib (Bot) 29 0.752721D+00 -0.123366 -0.284060 Vib (Bot) 30 0.731787D+00 -0.135615 -0.312266 Vib (Bot) 31 0.700704D+00 -0.154465 -0.355670 Vib (Bot) 32 0.695157D+00 -0.157917 -0.363617 Vib (Bot) 33 0.674617D+00 -0.170942 -0.393610 Vib (Bot) 34 0.642014D+00 -0.192455 -0.443145 Vib (Bot) 35 0.616973D+00 -0.209734 -0.482931 Vib (Bot) 36 0.611947D+00 -0.213286 -0.491110 Vib (Bot) 37 0.600600D+00 -0.221415 -0.509827 Vib (Bot) 38 0.575918D+00 -0.239639 -0.551790 Vib (Bot) 39 0.559575D+00 -0.252141 -0.580577 Vib (Bot) 40 0.555475D+00 -0.255336 -0.587932 Vib (Bot) 41 0.539096D+00 -0.268334 -0.617861 Vib (Bot) 42 0.521192D+00 -0.283002 -0.651636 Vib (Bot) 43 0.518331D+00 -0.285393 -0.657141 Vib (Bot) 44 0.509801D+00 -0.292599 -0.673735 Vib (Bot) 45 0.496263D+00 -0.304288 -0.700649 Vib (Bot) 46 0.484472D+00 -0.314731 -0.724695 Vib (Bot) 47 0.477977D+00 -0.320593 -0.738193 Vib (Bot) 48 0.471084D+00 -0.326902 -0.752720 Vib (Bot) 49 0.463684D+00 -0.333778 -0.768553 Vib (Bot) 50 0.462391D+00 -0.334990 -0.771344 Vib (Bot) 51 0.454335D+00 -0.342624 -0.788921 Vib (Bot) 52 0.437617D+00 -0.358905 -0.826410 Vib (Bot) 53 0.425351D+00 -0.371253 -0.854841 Vib (Bot) 54 0.411701D+00 -0.385419 -0.887459 Vib (Bot) 55 0.409596D+00 -0.387644 -0.892584 Vib (Bot) 56 0.399290D+00 -0.398711 -0.918066 Vib (Bot) 57 0.377731D+00 -0.422817 -0.973572 Vib (Bot) 58 0.364961D+00 -0.437754 -1.007965 Vib (Bot) 59 0.357765D+00 -0.446402 -1.027878 Vib (Bot) 60 0.348694D+00 -0.457556 -1.053562 Vib (Bot) 61 0.342103D+00 -0.465843 -1.072642 Vib (Bot) 62 0.333266D+00 -0.477209 -1.098814 Vib (Bot) 63 0.310427D+00 -0.508041 -1.169807 Vib (Bot) 64 0.308112D+00 -0.511291 -1.177290 Vib (Bot) 65 0.307117D+00 -0.512695 -1.180525 Vib (Bot) 66 0.281684D+00 -0.550238 -1.266971 Vib (Bot) 67 0.275670D+00 -0.559610 -1.288549 Vib (Bot) 68 0.270910D+00 -0.567175 -1.305968 Vib (Bot) 69 0.269163D+00 -0.569985 -1.312439 Vib (Bot) 70 0.263741D+00 -0.578823 -1.332789 Vib (Bot) 71 0.261683D+00 -0.582224 -1.340620 Vib (Bot) 72 0.253278D+00 -0.596403 -1.373268 Vib (Bot) 73 0.247088D+00 -0.607148 -1.398009 Vib (Bot) 74 0.241244D+00 -0.617544 -1.421947 Vib (V=0) 16.687944 38.425410 Vib (V=0) 1 0.107052D+02 1.029594 2.370727 Vib (V=0) 2 0.977342D+01 0.990047 2.279667 Vib (V=0) 3 0.938637D+01 0.972497 2.239258 Vib (V=0) 4 0.809429D+01 0.908179 2.091159 Vib (V=0) 5 0.576479D+01 0.760784 1.751769 Vib (V=0) 6 0.438805D+01 0.642271 1.478884 Vib (V=0) 7 0.415036D+01 0.618086 1.423195 Vib (V=0) 8 0.381556D+01 0.581558 1.339087 Vib (V=0) 9 0.373466D+01 0.572251 1.317656 Vib (V=0) 10 0.334950D+01 0.524979 1.208810 Vib (V=0) 11 0.297888D+01 0.474053 1.091548 Vib (V=0) 12 0.293194D+01 0.467155 1.075663 Vib (V=0) 13 0.267564D+01 0.427427 0.984188 Vib (V=0) 14 0.252431D+01 0.402142 0.925967 Vib (V=0) 15 0.243164D+01 0.385900 0.888568 Vib (V=0) 16 0.227424D+01 0.356837 0.821647 Vib (V=0) 17 0.215384D+01 0.333214 0.767254 Vib (V=0) 18 0.212163D+01 0.326669 0.752182 Vib (V=0) 19 0.203268D+01 0.308068 0.709353 Vib (V=0) 20 0.190331D+01 0.279509 0.643593 Vib (V=0) 21 0.188106D+01 0.274403 0.631836 Vib (V=0) 22 0.181592D+01 0.259096 0.596590 Vib (V=0) 23 0.175983D+01 0.245470 0.565215 Vib (V=0) 24 0.165449D+01 0.218665 0.503494 Vib (V=0) 25 0.153854D+01 0.187110 0.430837 Vib (V=0) 26 0.148524D+01 0.171796 0.395574 Vib (V=0) 27 0.142970D+01 0.155244 0.357464 Vib (V=0) 28 0.141967D+01 0.152188 0.350426 Vib (V=0) 29 0.140365D+01 0.147260 0.339078 Vib (V=0) 30 0.138629D+01 0.141854 0.326632 Vib (V=0) 31 0.136081D+01 0.133796 0.308077 Vib (V=0) 32 0.135630D+01 0.132355 0.304758 Vib (V=0) 33 0.133971D+01 0.127010 0.292451 Vib (V=0) 34 0.131375D+01 0.118511 0.272882 Vib (V=0) 35 0.129414D+01 0.111981 0.257845 Vib (V=0) 36 0.129024D+01 0.110670 0.254828 Vib (V=0) 37 0.128149D+01 0.107714 0.248020 Vib (V=0) 38 0.126268D+01 0.101294 0.233237 Vib (V=0) 39 0.125042D+01 0.097055 0.223476 Vib (V=0) 40 0.124736D+01 0.095993 0.221032 Vib (V=0) 41 0.123527D+01 0.091763 0.211291 Vib (V=0) 42 0.122225D+01 0.087159 0.200691 Vib (V=0) 43 0.122019D+01 0.086426 0.199003 Vib (V=0) 44 0.121407D+01 0.084244 0.193979 Vib (V=0) 45 0.120447D+01 0.080796 0.186039 Vib (V=0) 46 0.119621D+01 0.077809 0.179161 Vib (V=0) 47 0.119171D+01 0.076170 0.175389 Vib (V=0) 48 0.118696D+01 0.074438 0.171399 Vib (V=0) 49 0.118191D+01 0.072585 0.167132 Vib (V=0) 50 0.118103D+01 0.072262 0.166389 Vib (V=0) 51 0.117559D+01 0.070255 0.161769 Vib (V=0) 52 0.116446D+01 0.066125 0.152259 Vib (V=0) 53 0.115645D+01 0.063126 0.145353 Vib (V=0) 54 0.114769D+01 0.059823 0.137748 Vib (V=0) 55 0.114635D+01 0.059317 0.136583 Vib (V=0) 56 0.113987D+01 0.056855 0.130914 Vib (V=0) 57 0.112664D+01 0.051786 0.119242 Vib (V=0) 58 0.111903D+01 0.048841 0.112461 Vib (V=0) 59 0.111481D+01 0.047202 0.108687 Vib (V=0) 60 0.110958D+01 0.045158 0.103981 Vib (V=0) 61 0.110583D+01 0.043690 0.100600 Vib (V=0) 62 0.110089D+01 0.041743 0.096117 Vib (V=0) 63 0.108853D+01 0.036839 0.084826 Vib (V=0) 64 0.108731D+01 0.036353 0.083707 Vib (V=0) 65 0.108679D+01 0.036145 0.083227 Vib (V=0) 66 0.107389D+01 0.030958 0.071284 Vib (V=0) 67 0.107096D+01 0.029773 0.068555 Vib (V=0) 68 0.106868D+01 0.028846 0.066420 Vib (V=0) 69 0.106785D+01 0.028508 0.065643 Vib (V=0) 70 0.106530D+01 0.027470 0.063252 Vib (V=0) 71 0.106434D+01 0.027080 0.062354 Vib (V=0) 72 0.106049D+01 0.025507 0.058732 Vib (V=0) 73 0.105772D+01 0.024371 0.056117 Vib (V=0) 74 0.105516D+01 0.023317 0.053689 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.639740D+09 8.806003 20.276572 Rotational 0.448426D+08 7.651691 17.618670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000494 -0.000003327 0.000001973 2 17 -0.000004102 -0.000001041 0.000007401 3 8 0.000001235 0.000000173 -0.000000833 4 8 0.000000254 0.000002698 0.000001042 5 7 -0.000001803 0.000000052 -0.000001336 6 7 0.000003807 0.000002264 0.000000951 7 6 -0.000000435 -0.000000662 -0.000001446 8 6 -0.000000126 -0.000000771 -0.000002190 9 6 -0.000000522 -0.000001381 -0.000003310 10 1 -0.000001032 0.000000215 -0.000000967 11 6 -0.000001316 -0.000001613 -0.000003556 12 6 -0.000001858 -0.000001394 -0.000002896 13 1 -0.000000521 -0.000000849 -0.000001285 14 6 -0.000000578 -0.000001028 -0.000001970 15 6 -0.000001306 -0.000001053 -0.000001298 16 1 -0.000000402 -0.000000595 -0.000000549 17 6 -0.000002004 -0.000000522 -0.000000194 18 1 -0.000000736 -0.000000707 0.000000677 19 6 -0.000001632 -0.000000455 -0.000001008 20 1 -0.000001628 -0.000000674 -0.000000199 21 1 -0.000001350 -0.000000869 -0.000001856 22 6 -0.000001868 -0.000001383 -0.000000761 23 1 -0.000000152 0.000000085 0.000001887 24 1 -0.000002597 0.000000449 -0.000000247 25 6 -0.000000794 0.000000088 0.000001136 26 1 -0.000000382 0.000000092 0.000000679 27 1 -0.000000743 -0.000000189 -0.000001398 28 6 -0.000000668 -0.000000745 0.000001623 29 1 0.000001257 0.000000349 -0.000000140 30 1 -0.000000220 0.000000181 0.000001479 31 6 -0.000000272 -0.000000482 0.000000931 32 1 0.000000184 0.000000022 -0.000000179 33 6 -0.000003889 0.000001699 0.000002682 34 1 -0.000000991 -0.000000888 -0.000000016 35 6 -0.000000279 0.000000275 0.000003712 36 6 0.000000580 0.000001177 0.000004558 37 1 0.000000171 -0.000000009 0.000002284 38 6 0.000000452 0.000001080 0.000005155 39 6 0.000001069 0.000002062 0.000004342 40 1 0.000000452 0.000001620 0.000001931 41 6 -0.000001034 0.000001092 0.000003653 42 6 0.000000946 0.000000978 0.000002636 43 8 0.000001558 0.000001195 -0.000000344 44 1 0.000001203 0.000001022 0.000002449 45 1 -0.000000760 -0.000000825 -0.000001571 46 6 0.000001858 0.000000480 -0.000000958 47 6 0.000002416 0.000000063 -0.000002078 48 1 0.000000581 0.000000246 -0.000001031 49 6 0.000002486 -0.000000249 -0.000003239 50 6 0.000001235 0.000000255 -0.000002183 51 6 0.000000121 -0.000000880 -0.000002845 52 6 0.000002627 0.000000789 -0.000003552 53 1 0.000003410 0.000001490 -0.000002004 54 6 0.000000235 -0.000001456 -0.000003755 55 1 0.000000099 -0.000001314 -0.000000812 56 6 -0.000000938 -0.000000677 -0.000002735 57 1 0.000000629 0.000001157 -0.000001670 58 1 -0.000001237 -0.000001461 -0.000001005 59 1 -0.000000642 -0.000000207 -0.000001484 60 6 0.000000259 0.000000922 0.000002626 61 6 0.000000338 -0.000000440 -0.000001622 62 6 0.000001736 0.000001380 0.000002569 63 1 -0.000001561 0.000001964 0.000001006 64 1 0.000001359 0.000000908 -0.000001761 65 1 0.000000973 -0.000001549 0.000000263 66 6 -0.000000462 0.000000366 0.000002881 67 1 -0.000000143 0.000000161 0.000001867 68 1 -0.000000743 0.000000584 0.000000590 69 1 -0.000000266 -0.000000910 0.000000878 70 6 0.000000210 0.000001269 0.000004181 71 1 0.000000683 0.000000574 0.000002702 72 1 0.000000265 -0.000001726 0.000001420 73 1 0.000001093 0.000000882 -0.000000557 74 6 0.000000000 -0.000000635 -0.000000489 75 1 -0.000000051 -0.000000054 -0.000000054 76 1 -0.000000469 0.000000829 -0.000000015 77 1 -0.000000451 -0.000000295 -0.000000002 78 6 0.000001629 0.000000379 -0.000001722 79 1 0.000000724 -0.000000243 -0.000001087 80 1 0.000000716 0.000000841 -0.000000589 81 1 0.000000858 0.000000138 -0.000000657 82 6 0.000000853 -0.000000921 -0.000002839 83 1 -0.000000199 -0.000000413 -0.000000791 84 1 0.000000041 -0.000000279 -0.000001500 85 1 0.000000385 -0.000000139 -0.000000974 86 1 0.000001376 0.000000618 -0.000000425 87 1 0.000001296 0.000000149 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007401 RMS 0.000001582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17003 0.00008 0.00010 0.00015 0.00043 Eigenvalues --- 0.00053 0.00063 0.00072 0.00084 0.00096 Eigenvalues --- 0.00114 0.00124 0.00147 0.00168 0.00190 Eigenvalues --- 0.00219 0.00230 0.00249 0.00268 0.00304 Eigenvalues --- 0.00319 0.00369 0.00417 0.00443 0.00464 Eigenvalues --- 0.00476 0.00510 0.00526 0.00551 0.00556 Eigenvalues --- 0.00615 0.00674 0.00747 0.00810 0.00875 Eigenvalues --- 0.00918 0.00993 0.01169 0.01233 0.01273 Eigenvalues --- 0.01311 0.01338 0.01389 0.01428 0.01532 Eigenvalues --- 0.01563 0.01608 0.01734 0.01841 0.01875 Eigenvalues --- 0.02000 0.02169 0.02179 0.02236 0.02345 Eigenvalues --- 0.02529 0.02728 0.02911 0.03065 0.03276 Eigenvalues --- 0.03305 0.03558 0.03609 0.03916 0.03987 Eigenvalues --- 0.04067 0.04446 0.04548 0.04715 0.04839 Eigenvalues --- 0.04861 0.04906 0.05028 0.05047 0.05290 Eigenvalues --- 0.05339 0.05437 0.05506 0.05535 0.05554 Eigenvalues --- 0.05582 0.05622 0.05697 0.05735 0.05844 Eigenvalues --- 0.05858 0.05924 0.05958 0.06021 0.06324 Eigenvalues --- 0.06418 0.06523 0.06625 0.06691 0.06802 Eigenvalues --- 0.06892 0.07097 0.07120 0.07193 0.07384 Eigenvalues --- 0.07402 0.07615 0.07795 0.07908 0.08292 Eigenvalues --- 0.08427 0.08904 0.08960 0.09610 0.09681 Eigenvalues --- 0.09741 0.09870 0.10210 0.10227 0.10729 Eigenvalues --- 0.10803 0.10837 0.10949 0.11000 0.11019 Eigenvalues --- 0.11114 0.11202 0.11243 0.11514 0.11880 Eigenvalues --- 0.12120 0.12178 0.12405 0.12546 0.12662 Eigenvalues --- 0.12746 0.12824 0.13050 0.14148 0.15276 Eigenvalues --- 0.15486 0.15931 0.16369 0.16975 0.17081 Eigenvalues --- 0.17374 0.17872 0.18118 0.18286 0.18359 Eigenvalues --- 0.18397 0.18471 0.19424 0.19531 0.19836 Eigenvalues --- 0.19900 0.20247 0.20735 0.21433 0.21853 Eigenvalues --- 0.22288 0.22922 0.23225 0.23599 0.23819 Eigenvalues --- 0.24336 0.24750 0.24943 0.25300 0.26753 Eigenvalues --- 0.27315 0.28648 0.30338 0.30405 0.30796 Eigenvalues --- 0.31224 0.32244 0.32962 0.35914 0.36579 Eigenvalues --- 0.40076 0.41553 0.41730 0.42327 0.42472 Eigenvalues --- 0.43466 0.45240 0.46311 0.47680 0.48566 Eigenvalues --- 0.49371 0.50001 0.52502 0.55124 0.58897 Eigenvalues --- 0.61017 0.62276 0.62574 0.63673 0.64672 Eigenvalues --- 0.65845 0.67044 0.67961 0.68031 0.68158 Eigenvalues --- 0.68578 0.71231 0.71426 0.71619 0.72256 Eigenvalues --- 0.72981 0.75045 0.76129 0.76573 0.77306 Eigenvalues --- 0.79337 0.79705 0.81156 0.81222 0.81638 Eigenvalues --- 0.81711 0.82058 0.82094 0.82540 0.83278 Eigenvalues --- 0.83737 0.84409 0.85095 0.86041 0.86221 Eigenvalues --- 0.87405 0.87536 0.87729 0.87998 0.88278 Eigenvalues --- 0.88756 0.89244 0.93663 0.94208 0.94284 Eigenvalues --- 0.97686 0.99229 0.99903 1.02124 1.03932 Eigenvalues --- 1.07071 1.08923 1.09489 1.10102 1.10455 Eigenvalues --- 1.13186 1.19479 1.20487 1.24448 1.28914 Eigenvalues --- 1.30204 1.30575 1.30815 1.36047 1.50612 Eigenvectors required to have negative eigenvalues: Y46 Z43 Z46 X46 Y43 1 0.49080 -0.41589 0.38165 0.38047 -0.36015 X43 Z47 Y47 Z6 Y3 1 -0.26330 0.14334 0.10038 -0.09358 -0.08939 Angle between quadratic step and forces= 87.03 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000000 -0.000005 0.000077 0.000001 -0.000008 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.47759 0.00000 0.00000 0.00010 0.00010 0.47769 Y1 0.66519 0.00000 0.00000 0.00002 0.00002 0.66521 Z1 -0.66362 0.00000 0.00000 0.00019 0.00027 -0.66335 X2 3.63031 0.00000 0.00000 -0.00083 -0.00089 3.62943 Y2 6.57871 0.00000 0.00000 -0.00070 -0.00071 6.57800 Z2 5.69084 0.00001 0.00000 0.00136 0.00147 5.69231 X3 -0.64869 0.00000 0.00000 0.00004 0.00005 -0.64865 Y3 -2.66671 0.00000 0.00000 0.00005 0.00005 -2.66666 Z3 0.17517 0.00000 0.00000 0.00018 0.00025 0.17543 X4 3.64629 0.00000 0.00000 0.00009 0.00009 3.64638 Y4 -0.40332 0.00000 0.00000 0.00001 0.00000 -0.40331 Z4 0.03962 0.00000 0.00000 0.00023 0.00034 0.03996 X5 -2.12835 0.00000 0.00000 -0.00009 -0.00010 -2.12845 Y5 2.14082 0.00000 0.00000 0.00009 0.00008 2.14090 Z5 1.37595 0.00000 0.00000 -0.00008 -0.00002 1.37593 X6 1.62901 0.00000 0.00000 0.00017 0.00017 1.62918 Y6 4.16366 0.00000 0.00000 0.00002 0.00002 4.16368 Z6 -0.87493 0.00000 0.00000 0.00028 0.00037 -0.87456 X7 -2.50352 0.00000 0.00000 0.00009 0.00008 -2.50344 Y7 -3.47401 0.00000 0.00000 0.00007 0.00007 -3.47394 Z7 1.57323 0.00000 0.00000 0.00026 0.00032 1.57355 X8 -2.90053 0.00000 0.00000 0.00011 0.00011 -2.90043 Y8 -6.13349 0.00000 0.00000 0.00008 0.00007 -6.13342 Z8 1.93188 0.00000 0.00000 0.00034 0.00039 1.93227 X9 -5.01809 0.00000 0.00000 0.00020 0.00018 -5.01791 Y9 -6.85825 0.00000 0.00000 0.00011 0.00010 -6.85815 Z9 3.27976 0.00000 0.00000 0.00049 0.00052 3.28029 X10 -5.38592 0.00000 0.00000 0.00022 0.00020 -5.38573 Y10 -8.85143 0.00000 0.00000 0.00012 0.00011 -8.85133 Z10 3.54845 0.00000 0.00000 0.00058 0.00061 3.54906 X11 -6.73310 0.00000 0.00000 0.00025 0.00022 -6.73288 Y11 -5.15229 0.00000 0.00000 0.00013 0.00011 -5.15217 Z11 4.37976 0.00000 0.00000 0.00053 0.00056 4.38032 X12 -6.29931 0.00000 0.00000 0.00020 0.00017 -6.29913 Y12 -2.62001 0.00000 0.00000 0.00012 0.00011 -2.61990 Z12 4.14503 0.00000 0.00000 0.00041 0.00044 4.14547 X13 -7.56160 0.00000 0.00000 0.00024 0.00020 -7.56141 Y13 -1.24888 0.00000 0.00000 0.00014 0.00013 -1.24875 Z13 4.99775 0.00000 0.00000 0.00043 0.00045 4.99820 X14 -4.20441 0.00000 0.00000 0.00012 0.00010 -4.20431 Y14 -1.75164 0.00000 0.00000 0.00010 0.00009 -1.75156 Z14 2.73777 0.00000 0.00000 0.00027 0.00032 2.73809 X15 -3.89345 0.00000 0.00000 0.00002 0.00000 -3.89345 Y15 0.90864 0.00000 0.00000 0.00010 0.00009 0.90873 Z15 2.54771 0.00000 0.00000 0.00009 0.00014 2.54785 X16 -5.31230 0.00000 0.00000 0.00003 -0.00001 -5.31231 Y16 2.01839 0.00000 0.00000 0.00011 0.00010 2.01849 Z16 3.53684 0.00000 0.00000 0.00009 0.00012 3.53696 X17 -2.01815 0.00000 0.00000 -0.00026 -0.00028 -2.01843 Y17 4.93914 0.00000 0.00000 0.00012 0.00011 4.93925 Z17 1.58393 0.00000 0.00000 -0.00030 -0.00023 1.58369 X18 -0.83923 0.00000 0.00000 -0.00063 -0.00067 -0.83989 Y18 5.35769 0.00000 0.00000 0.00031 0.00031 5.35800 Z18 3.23784 0.00000 0.00000 -0.00008 0.00000 3.23784 X19 -4.54682 0.00000 0.00000 -0.00038 -0.00041 -4.54723 Y19 6.30262 0.00000 0.00000 0.00002 0.00001 6.30263 Z19 1.81251 0.00000 0.00000 -0.00099 -0.00095 1.81156 X20 -5.52889 0.00000 0.00000 -0.00081 -0.00084 -5.52973 Y20 5.76757 0.00000 0.00000 0.00009 0.00008 5.76765 Z20 3.54663 0.00000 0.00000 -0.00120 -0.00117 3.54546 X21 -5.75740 0.00000 0.00000 0.00004 0.00003 -5.75737 Y21 5.77093 0.00000 0.00000 -0.00013 -0.00015 5.77079 Z21 0.21816 0.00000 0.00000 -0.00125 -0.00122 0.21693 X22 -4.11450 0.00000 0.00000 -0.00051 -0.00053 -4.11503 Y22 9.16641 0.00000 0.00000 0.00004 0.00003 9.16644 Z22 1.84645 0.00000 0.00000 -0.00105 -0.00100 1.84544 X23 -3.10497 0.00000 0.00000 -0.00097 -0.00101 -3.10598 Y23 9.67237 0.00000 0.00000 0.00019 0.00018 9.67255 Z23 3.58322 0.00000 0.00000 -0.00081 -0.00076 3.58246 X24 -5.94064 0.00000 0.00000 -0.00057 -0.00060 -5.94124 Y24 10.12719 0.00000 0.00000 -0.00002 -0.00003 10.12715 Z24 1.91226 0.00000 0.00000 -0.00157 -0.00154 1.91072 X25 -2.58872 0.00000 0.00000 0.00004 0.00003 -2.58869 Y25 10.06760 0.00000 0.00000 -0.00001 -0.00001 10.06758 Z25 -0.43353 0.00000 0.00000 -0.00071 -0.00065 -0.43419 X26 -2.25301 0.00000 0.00000 -0.00002 -0.00003 -2.25305 Y26 12.10047 0.00000 0.00000 0.00000 -0.00001 12.10046 Z26 -0.30586 0.00000 0.00000 -0.00069 -0.00063 -0.30649 X27 -3.67761 0.00000 0.00000 0.00046 0.00047 -3.67714 Y27 9.74336 0.00000 0.00000 -0.00007 -0.00008 9.74328 Z27 -2.16629 0.00000 0.00000 -0.00097 -0.00092 -2.16721 X28 -0.05959 0.00000 0.00000 0.00010 0.00010 -0.05949 Y28 8.67572 0.00000 0.00000 0.00002 0.00001 8.67574 Z28 -0.61921 0.00000 0.00000 -0.00008 0.00000 -0.61921 X29 0.96895 0.00000 0.00000 0.00048 0.00049 0.96944 Y29 9.29035 0.00000 0.00000 -0.00004 -0.00004 9.29031 Z29 -2.30248 0.00000 0.00000 0.00013 0.00021 -2.30227 X30 1.10401 0.00000 0.00000 -0.00026 -0.00028 1.10373 Y30 9.10298 0.00000 0.00000 0.00011 0.00010 9.10308 Z30 1.03985 0.00000 0.00000 0.00016 0.00024 1.04009 X31 -0.55686 0.00000 0.00000 0.00014 0.00014 -0.55671 Y31 5.84895 0.00000 0.00000 0.00001 0.00001 5.84896 Z31 -0.73455 0.00000 0.00000 -0.00008 0.00000 -0.73455 X32 -1.69687 0.00000 0.00000 0.00042 0.00044 -1.69643 Y32 5.43680 0.00000 0.00000 -0.00003 -0.00004 5.43676 Z32 -2.41882 0.00000 0.00000 -0.00026 -0.00019 -2.41901 X33 3.91061 0.00000 0.00000 0.00016 0.00017 3.91078 Y33 4.95270 0.00000 0.00000 0.00005 0.00004 4.95275 Z33 -0.93200 0.00000 0.00000 0.00060 0.00071 -0.93129 X34 4.28870 0.00000 0.00000 0.00014 0.00014 4.28884 Y34 6.97308 0.00000 0.00000 0.00005 0.00005 6.97313 Z34 -0.95744 0.00000 0.00000 0.00070 0.00081 -0.95663 X35 6.06765 0.00000 0.00000 0.00019 0.00019 6.06784 Y35 3.29643 0.00000 0.00000 0.00007 0.00007 3.29650 Z35 -1.01372 0.00000 0.00000 0.00072 0.00085 -1.01287 X36 8.42952 0.00000 0.00000 0.00024 0.00025 8.42977 Y36 4.38359 0.00000 0.00000 0.00011 0.00011 4.38370 Z36 -1.53460 0.00000 0.00000 0.00104 0.00118 -1.53341 X37 8.55235 0.00000 0.00000 0.00030 0.00031 8.55266 Y37 6.40983 0.00000 0.00000 0.00015 0.00015 6.40998 Z37 -1.81821 0.00000 0.00000 0.00139 0.00153 -1.81667 X38 10.53835 0.00000 0.00000 0.00021 0.00022 10.53857 Y38 2.88267 0.00000 0.00000 0.00008 0.00009 2.88276 Z38 -1.70895 0.00001 0.00000 0.00088 0.00104 -1.70791 X39 10.29666 0.00000 0.00000 0.00011 0.00012 10.29678 Y39 0.27884 0.00000 0.00000 0.00001 0.00002 0.27886 Z39 -1.33822 0.00000 0.00000 0.00029 0.00045 -1.33777 X40 11.98613 0.00000 0.00000 0.00008 0.00009 11.98622 Y40 -0.86165 0.00000 0.00000 0.00000 0.00000 -0.86165 Z40 -1.49462 0.00000 0.00000 0.00008 0.00025 -1.49437 X41 8.01614 0.00000 0.00000 0.00005 0.00005 8.01620 Y41 -0.88985 0.00000 0.00000 -0.00004 -0.00004 -0.88989 Z41 -0.77581 0.00000 0.00000 -0.00005 0.00010 -0.77571 X42 5.83562 0.00000 0.00000 0.00011 0.00012 5.83574 Y42 0.67038 0.00000 0.00000 0.00001 0.00001 0.67039 Z42 -0.59356 0.00000 0.00000 0.00031 0.00044 -0.59312 X43 -0.26612 0.00000 0.00000 0.00019 0.00022 -0.26591 Y43 0.55992 0.00000 0.00000 0.00000 0.00000 0.55992 Z43 -3.56482 0.00000 0.00000 0.00016 0.00024 -3.56458 X44 12.36984 0.00000 0.00000 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 4 days 2 hours 45 minutes 35.8 seconds. File lengths (MBytes): RWF= 8795 Int= 0 D2E= 0 Chk= 106 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 22 08:02:48 2013.