Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/83953/Gau-8866.inp" -scrdir="/home/rzepa/run/83953/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8867. 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.5799120.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 0.39372 0.48368 -0.19353 Cl 1.4828 1.33762 3.36666 O -0.27332 -0.97296 0.73787 O 2.02214 -0.47748 -0.22484 N -1.03196 1.57093 0.56093 N 1.32155 2.16179 -0.19997 C -1.52752 -1.26961 0.98124 C -1.91854 -2.63543 1.11346 C -3.23703 -2.88637 1.4465 H -3.56643 -3.9122 1.54789 C -4.18842 -1.87833 1.67121 C -3.81692 -0.569 1.54189 H -4.52846 0.23374 1.6983 C -2.49794 -0.25187 1.16633 C -2.13337 1.11906 1.06947 H -2.84785 1.83314 1.47337 C -0.67051 2.98574 0.79145 H -0.18922 2.99844 1.7778 C -1.80066 4.00963 0.7661 H -2.53714 3.80538 1.54508 H -2.32149 3.96794 -0.19699 C -1.22269 5.4111 0.98663 H -0.81465 5.47278 2.00238 H -2.02668 6.14805 0.92153 C -0.12263 5.73716 -0.02207 H 0.29882 6.72358 0.1839 H -0.55254 5.77894 -1.02997 C 0.99722 4.6923 0.0023 H 1.73314 4.93334 -0.76873 H 1.50834 4.71217 0.97256 C 0.40384 3.31029 -0.23296 H -0.05723 3.30085 -1.22938 C 2.60291 2.32081 -0.26351 H 2.98329 3.33925 -0.2791 C 3.59355 1.29988 -0.34327 C 4.94108 1.71219 -0.43226 H 5.17089 2.77147 -0.39464 C 5.93421 0.78323 -0.57077 C 5.59076 -0.57776 -0.64992 H 6.39702 -1.28637 -0.78972 C 4.29323 -1.04417 -0.56835 C 3.25139 -0.07818 -0.3761 O -0.10736 0.34548 -1.70087 H 6.97237 1.0827 -0.6381 H -5.20317 -2.14486 1.9378 C -2.39621 1.44339 -2.16464 C -1.19757 1.1796 -2.8321 H -2.58631 2.45591 -1.82374 C -3.40855 0.47123 -1.91142 C -3.15914 -0.91074 -2.03976 C -4.68708 0.89696 -1.497 C -4.16711 -1.82522 -1.79802 H -2.16832 -1.25975 -2.30531 C -5.69562 -0.02178 -1.28528 H -4.87537 1.95684 -1.36534 C -5.43643 -1.38391 -1.43441 H -3.96366 -2.88571 -1.87939 H -6.6812 0.31361 -0.98663 H -6.2243 -2.10462 -1.25076 C 3.95906 -2.53405 -0.71257 C -0.90395 -3.76716 0.92089 C 3.04309 -2.73166 -1.93669 H 2.77335 -3.78833 -2.03233 H 2.1251 -2.15184 -1.84558 H 3.5607 -2.42812 -2.85243 C 3.26323 -3.04376 0.5609 H 2.33762 -2.5023 0.74078 H 3.02646 -4.10775 0.45554 H 3.91886 -2.92603 1.43044 C -0.21728 -3.64186 -0.45198 H -0.96066 -3.69762 -1.25386 H 0.33037 -2.70717 -0.54411 H 0.49064 -4.46501 -0.58781 C 0.12994 -3.69975 2.06015 H 0.62702 -2.73064 2.08715 H -0.3605 -3.86792 3.02381 H 0.89172 -4.47306 1.92405 C 5.2148 -3.38933 -0.93263 H 5.75038 -3.10914 -1.84508 H 5.90755 -3.32478 -0.08771 H 4.9157 -4.43666 -1.03444 C -1.56946 -5.14928 0.97369 H -0.80686 -5.91426 0.8058 H -2.02789 -5.35251 1.94544 H -2.33223 -5.26363 0.19766 H -1.17898 0.36403 -3.54423 H -0.57968 2.02697 -3.104 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 0.393722 0.483680 -0.193531 2 17 0 1.482796 1.337624 3.366661 3 8 0 -0.273319 -0.972959 0.737869 4 8 0 2.022136 -0.477475 -0.224839 5 7 0 -1.031956 1.570932 0.560925 6 7 0 1.321550 2.161787 -0.199965 7 6 0 -1.527515 -1.269611 0.981243 8 6 0 -1.918542 -2.635434 1.113460 9 6 0 -3.237029 -2.886368 1.446499 10 1 0 -3.566427 -3.912195 1.547894 11 6 0 -4.188419 -1.878334 1.671212 12 6 0 -3.816920 -0.568997 1.541887 13 1 0 -4.528463 0.233742 1.698300 14 6 0 -2.497936 -0.251871 1.166334 15 6 0 -2.133372 1.119065 1.069471 16 1 0 -2.847845 1.833142 1.473371 17 6 0 -0.670509 2.985740 0.791450 18 1 0 -0.189217 2.998438 1.777801 19 6 0 -1.800660 4.009629 0.766099 20 1 0 -2.537141 3.805384 1.545083 21 1 0 -2.321494 3.967940 -0.196987 22 6 0 -1.222693 5.411104 0.986631 23 1 0 -0.814652 5.472781 2.002385 24 1 0 -2.026676 6.148046 0.921530 25 6 0 -0.122625 5.737162 -0.022071 26 1 0 0.298817 6.723582 0.183904 27 1 0 -0.552544 5.778936 -1.029970 28 6 0 0.997218 4.692300 0.002303 29 1 0 1.733144 4.933344 -0.768734 30 1 0 1.508336 4.712173 0.972556 31 6 0 0.403838 3.310287 -0.232958 32 1 0 -0.057234 3.300846 -1.229382 33 6 0 2.602912 2.320805 -0.263505 34 1 0 2.983291 3.339249 -0.279103 35 6 0 3.593546 1.299881 -0.343272 36 6 0 4.941078 1.712193 -0.432256 37 1 0 5.170895 2.771466 -0.394638 38 6 0 5.934209 0.783225 -0.570767 39 6 0 5.590761 -0.577759 -0.649917 40 1 0 6.397021 -1.286374 -0.789716 41 6 0 4.293229 -1.044170 -0.568346 42 6 0 3.251391 -0.078181 -0.376102 43 8 0 -0.107358 0.345478 -1.700871 44 1 0 6.972367 1.082698 -0.638097 45 1 0 -5.203172 -2.144859 1.937804 46 6 0 -2.396213 1.443393 -2.164635 47 6 0 -1.197566 1.179598 -2.832097 48 1 0 -2.586310 2.455906 -1.823744 49 6 0 -3.408545 0.471226 -1.911418 50 6 0 -3.159140 -0.910739 -2.039761 51 6 0 -4.687076 0.896959 -1.497003 52 6 0 -4.167113 -1.825216 -1.798016 53 1 0 -2.168321 -1.259750 -2.305312 54 6 0 -5.695622 -0.021783 -1.285275 55 1 0 -4.875372 1.956841 -1.365335 56 6 0 -5.436431 -1.383908 -1.434413 57 1 0 -3.963661 -2.885706 -1.879393 58 1 0 -6.681196 0.313606 -0.986629 59 1 0 -6.224298 -2.104621 -1.250762 60 6 0 3.959060 -2.534050 -0.712569 61 6 0 -0.903952 -3.767163 0.920887 62 6 0 3.043094 -2.731655 -1.936693 63 1 0 2.773347 -3.788330 -2.032328 64 1 0 2.125101 -2.151837 -1.845579 65 1 0 3.560698 -2.428122 -2.852425 66 6 0 3.263227 -3.043757 0.560899 67 1 0 2.337624 -2.502303 0.740782 68 1 0 3.026456 -4.107746 0.455535 69 1 0 3.918858 -2.926025 1.430443 70 6 0 -0.217280 -3.641857 -0.451980 71 1 0 -0.960656 -3.697616 -1.253856 72 1 0 0.330374 -2.707168 -0.544114 73 1 0 0.490639 -4.465007 -0.587812 74 6 0 0.129935 -3.699747 2.060153 75 1 0 0.627021 -2.730640 2.087153 76 1 0 -0.360503 -3.867920 3.023810 77 1 0 0.891723 -4.473057 1.924047 78 6 0 5.214797 -3.389326 -0.932634 79 1 0 5.750380 -3.109138 -1.845082 80 1 0 5.907549 -3.324781 -0.087706 81 1 0 4.915701 -4.436663 -1.034440 82 6 0 -1.569456 -5.149282 0.973685 83 1 0 -0.806859 -5.914258 0.805796 84 1 0 -2.027889 -5.352514 1.945438 85 1 0 -2.332225 -5.263631 0.197655 86 1 0 -1.178982 0.364025 -3.544229 87 1 0 -0.579683 2.026967 -3.104004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0962638 0.0744592 0.0530848 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 6726.1292612814 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 = 6726.0204225903 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= 1.46D-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= 75450675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 4995. Iteration 1 A*A^-1 deviation from orthogonality is 5.71D-15 for 2193 623. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 4995. Iteration 1 A^-1*A deviation from orthogonality is 4.26D-15 for 2193 623. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62470884 A.U. after 29 cycles NFock= 29 Conv=0.75D-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 0.11069114D+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= 1.09D-01 8.86D-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= 4.74D-02 4.93D-02. 258 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 2.16D-03 1.24D-02. 258 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 5.07D-05 1.17D-03. 258 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 6.38D-07 7.72D-05. 258 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 5.63D-09 8.22D-06. 242 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 4.45D-11 7.04D-07. 118 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 3.17D-13 3.66D-08. 9 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 5.13D-15 3.82D-09. 7 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 2.41D-15 2.63D-09. 6 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 2.33D-15 1.98D-09. 6 vectors produced by pass 11 Test12= 1.54D-13 1.00D-09 XBig12= 2.25D-15 2.07D-09. 5 vectors produced by pass 12 Test12= 1.54D-13 1.00D-09 XBig12= 2.66D-15 1.81D-09. 5 vectors produced by pass 13 Test12= 1.54D-13 1.00D-09 XBig12= 1.73D-15 1.86D-09. 5 vectors produced by pass 14 Test12= 1.54D-13 1.00D-09 XBig12= 2.92D-15 2.59D-09. 4 vectors produced by pass 15 Test12= 1.54D-13 1.00D-09 XBig12= 3.72D-15 3.75D-09. 1 vectors produced by pass 16 Test12= 1.54D-13 1.00D-09 XBig12= 1.25D-15 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 5.87D-16 Solved reduced A of dimension 1959 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 -- -235.75918-101.60876 -27.53738 -23.62057 -23.60327 Alpha occ. eigenvalues -- -23.59255 -19.31872 -19.25804 -19.24370 -14.48972 Alpha occ. eigenvalues -- -14.48626 -10.36937 -10.36919 -10.36818 -10.36365 Alpha occ. eigenvalues -- -10.34345 -10.34171 -10.34144 -10.33733 -10.32171 Alpha occ. eigenvalues -- -10.31297 -10.31260 -10.31122 -10.30921 -10.30355 Alpha occ. eigenvalues -- -10.30334 -10.30324 -10.30285 -10.30258 -10.30079 Alpha occ. eigenvalues -- -10.30041 -10.30039 -10.29970 -10.29649 -10.29578 Alpha occ. eigenvalues -- -10.29540 -10.29500 -10.28936 -10.28680 -10.28656 Alpha occ. eigenvalues -- -10.28495 -10.26767 -10.26673 -10.26217 -10.26134 Alpha occ. eigenvalues -- -10.25898 -10.25690 -9.47710 -7.22000 -7.21997 Alpha occ. eigenvalues -- -7.21985 -3.34789 -2.22842 -2.19352 -2.17632 Alpha occ. eigenvalues -- -1.14586 -1.13485 -1.08848 -1.08074 -1.06200 Alpha occ. eigenvalues -- -0.99064 -0.97410 -0.96767 -0.95212 -0.92593 Alpha occ. eigenvalues -- -0.92386 -0.92318 -0.88919 -0.87822 -0.87083 Alpha occ. eigenvalues -- -0.85475 -0.85012 -0.84798 -0.83800 -0.83276 Alpha occ. eigenvalues -- -0.79420 -0.78553 -0.78375 -0.77963 -0.77505 Alpha occ. eigenvalues -- -0.76944 -0.76596 -0.75411 -0.72805 -0.72359 Alpha occ. eigenvalues -- -0.72143 -0.71959 -0.71200 -0.68414 -0.68037 Alpha occ. eigenvalues -- -0.67512 -0.66121 -0.65470 -0.64401 -0.63210 Alpha occ. eigenvalues -- -0.63123 -0.61291 -0.60882 -0.60175 -0.59553 Alpha occ. eigenvalues -- -0.59296 -0.57574 -0.57255 -0.57066 -0.56597 Alpha occ. eigenvalues -- -0.56202 -0.56067 -0.55637 -0.55198 -0.54812 Alpha occ. eigenvalues -- -0.54438 -0.54206 -0.53816 -0.53474 -0.53307 Alpha occ. eigenvalues -- -0.52892 -0.52629 -0.52415 -0.52355 -0.51759 Alpha occ. eigenvalues -- -0.51671 -0.51045 -0.50668 -0.50193 -0.49452 Alpha occ. eigenvalues -- -0.49125 -0.48519 -0.47967 -0.47735 -0.47606 Alpha occ. eigenvalues -- -0.47500 -0.46973 -0.46298 -0.46011 -0.45774 Alpha occ. eigenvalues -- -0.45682 -0.45442 -0.45343 -0.45077 -0.44945 Alpha occ. eigenvalues -- -0.44858 -0.44616 -0.44145 -0.43996 -0.43327 Alpha occ. eigenvalues -- -0.43239 -0.43019 -0.42624 -0.42257 -0.41970 Alpha occ. eigenvalues -- -0.41670 -0.41111 -0.40911 -0.40769 -0.40644 Alpha occ. eigenvalues -- -0.40053 -0.39172 -0.38859 -0.38483 -0.37095 Alpha occ. eigenvalues -- -0.35477 -0.34290 -0.33831 -0.33358 -0.32701 Alpha occ. eigenvalues -- -0.32681 -0.32336 -0.30422 -0.29488 -0.28966 Alpha virt. eigenvalues -- -0.09346 -0.04416 -0.01559 -0.00464 -0.00235 Alpha virt. eigenvalues -- 0.03761 0.04395 0.05013 0.06611 0.06948 Alpha virt. eigenvalues -- 0.09727 0.10087 0.10455 0.11024 0.11726 Alpha virt. eigenvalues -- 0.12217 0.12683 0.12769 0.13162 0.13301 Alpha virt. eigenvalues -- 0.14112 0.14300 0.14999 0.15093 0.15909 Alpha virt. eigenvalues -- 0.16199 0.16515 0.16839 0.17427 0.17585 Alpha virt. eigenvalues -- 0.17795 0.18010 0.18259 0.18484 0.18836 Alpha virt. eigenvalues -- 0.19445 0.19800 0.20074 0.20551 0.20866 Alpha virt. eigenvalues -- 0.20937 0.21156 0.21340 0.21518 0.22029 Alpha virt. eigenvalues -- 0.22209 0.22393 0.22822 0.23131 0.23624 Alpha virt. eigenvalues -- 0.23809 0.24012 0.24342 0.24622 0.24654 Alpha virt. eigenvalues -- 0.25116 0.25296 0.25502 0.26142 0.26286 Alpha virt. eigenvalues -- 0.27040 0.27392 0.27523 0.27791 0.28072 Alpha virt. eigenvalues -- 0.28408 0.28879 0.29248 0.29337 0.30116 Alpha virt. eigenvalues -- 0.30290 0.30815 0.30975 0.31302 0.31636 Alpha virt. eigenvalues -- 0.32233 0.32593 0.32868 0.33185 0.33636 Alpha virt. eigenvalues -- 0.33924 0.34016 0.34436 0.34669 0.35065 Alpha virt. eigenvalues -- 0.35156 0.35651 0.36214 0.36460 0.37005 Alpha virt. eigenvalues -- 0.37045 0.37489 0.37788 0.37890 0.38209 Alpha virt. eigenvalues -- 0.38613 0.39229 0.39964 0.40011 0.40347 Alpha virt. eigenvalues -- 0.40907 0.41162 0.41456 0.41880 0.42388 Alpha virt. eigenvalues -- 0.42422 0.42777 0.43115 0.43290 0.43688 Alpha virt. eigenvalues -- 0.43913 0.44361 0.44761 0.45112 0.45181 Alpha virt. eigenvalues -- 0.45601 0.46047 0.46261 0.46580 0.47059 Alpha virt. eigenvalues -- 0.47421 0.47687 0.47940 0.48162 0.48211 Alpha virt. eigenvalues -- 0.48569 0.48665 0.49379 0.49493 0.49660 Alpha virt. eigenvalues -- 0.50332 0.50638 0.50883 0.51292 0.51407 Alpha virt. eigenvalues -- 0.51884 0.52036 0.52430 0.52814 0.53090 Alpha virt. eigenvalues -- 0.53451 0.54019 0.54425 0.54690 0.55026 Alpha virt. eigenvalues -- 0.55780 0.55928 0.56238 0.56618 0.57284 Alpha virt. eigenvalues -- 0.57541 0.58160 0.58297 0.58796 0.59144 Alpha virt. eigenvalues -- 0.59236 0.59583 0.60109 0.60575 0.60779 Alpha virt. eigenvalues -- 0.60929 0.61259 0.61455 0.62071 0.62545 Alpha virt. eigenvalues -- 0.63260 0.63615 0.63735 0.64147 0.64320 Alpha virt. eigenvalues -- 0.64440 0.64817 0.65208 0.65353 0.65668 Alpha virt. eigenvalues -- 0.65856 0.66232 0.66408 0.66694 0.66912 Alpha virt. eigenvalues -- 0.67034 0.67122 0.67507 0.67764 0.68001 Alpha virt. eigenvalues -- 0.68245 0.68404 0.68715 0.68923 0.69043 Alpha virt. eigenvalues -- 0.69145 0.69346 0.69626 0.69830 0.70176 Alpha virt. eigenvalues -- 0.70318 0.70587 0.70744 0.70953 0.71291 Alpha virt. eigenvalues -- 0.71455 0.71559 0.71956 0.72004 0.72477 Alpha virt. eigenvalues -- 0.72502 0.72836 0.73116 0.73262 0.73651 Alpha virt. eigenvalues -- 0.73819 0.74232 0.74377 0.74437 0.74690 Alpha virt. eigenvalues -- 0.75105 0.75386 0.75766 0.76302 0.76507 Alpha virt. eigenvalues -- 0.76895 0.77270 0.77719 0.77756 0.78024 Alpha virt. eigenvalues -- 0.78728 0.78766 0.79027 0.79265 0.79851 Alpha virt. eigenvalues -- 0.80262 0.80753 0.81049 0.81308 0.81811 Alpha virt. eigenvalues -- 0.82124 0.82334 0.82632 0.83408 0.83849 Alpha virt. eigenvalues -- 0.84393 0.84792 0.85081 0.85604 0.86174 Alpha virt. eigenvalues -- 0.86427 0.86818 0.87310 0.88266 0.88393 Alpha virt. eigenvalues -- 0.89029 0.89490 0.89813 0.90373 0.91145 Alpha virt. eigenvalues -- 0.91687 0.92336 0.93308 0.93657 0.93827 Alpha virt. eigenvalues -- 0.94646 0.95411 0.95475 0.95833 0.96496 Alpha virt. eigenvalues -- 0.97281 0.97528 0.98414 0.98765 0.99384 Alpha virt. eigenvalues -- 0.99953 1.00202 1.01184 1.01583 1.01812 Alpha virt. eigenvalues -- 1.02318 1.02422 1.03799 1.04002 1.04040 Alpha virt. eigenvalues -- 1.04280 1.04653 1.05067 1.05119 1.05278 Alpha virt. eigenvalues -- 1.05733 1.05953 1.06770 1.06994 1.07389 Alpha virt. eigenvalues -- 1.08080 1.08342 1.08840 1.09294 1.09781 Alpha virt. eigenvalues -- 1.09990 1.10160 1.11047 1.11729 1.12197 Alpha virt. eigenvalues -- 1.12373 1.12774 1.13374 1.13882 1.14120 Alpha virt. eigenvalues -- 1.15179 1.15839 1.16306 1.16748 1.17213 Alpha virt. eigenvalues -- 1.17482 1.17975 1.18646 1.18821 1.19899 Alpha virt. eigenvalues -- 1.20044 1.20406 1.20443 1.20894 1.21889 Alpha virt. eigenvalues -- 1.22384 1.22820 1.23920 1.24040 1.24161 Alpha virt. eigenvalues -- 1.25031 1.25692 1.26006 1.26428 1.26890 Alpha virt. eigenvalues -- 1.27668 1.28605 1.29198 1.30782 1.30932 Alpha virt. eigenvalues -- 1.31259 1.31838 1.32762 1.33452 1.33876 Alpha virt. eigenvalues -- 1.34133 1.34566 1.34709 1.35595 1.36720 Alpha virt. eigenvalues -- 1.37384 1.38253 1.38898 1.40232 1.42096 Alpha virt. eigenvalues -- 1.43547 1.44644 1.45284 1.46091 1.46179 Alpha virt. eigenvalues -- 1.46793 1.47295 1.47755 1.48271 1.48500 Alpha virt. eigenvalues -- 1.49172 1.49406 1.50023 1.50114 1.50729 Alpha virt. eigenvalues -- 1.51224 1.52342 1.52711 1.53009 1.53256 Alpha virt. eigenvalues -- 1.53619 1.53795 1.54169 1.54312 1.55004 Alpha virt. eigenvalues -- 1.55128 1.55547 1.56025 1.56334 1.56896 Alpha virt. eigenvalues -- 1.57250 1.57353 1.57452 1.57885 1.58274 Alpha virt. eigenvalues -- 1.58349 1.58577 1.58669 1.59105 1.59448 Alpha virt. eigenvalues -- 1.59639 1.59733 1.60034 1.60380 1.60540 Alpha virt. eigenvalues -- 1.60907 1.61817 1.62018 1.62119 1.62413 Alpha virt. eigenvalues -- 1.62883 1.63062 1.63363 1.63844 1.63933 Alpha virt. eigenvalues -- 1.64382 1.64966 1.65358 1.65785 1.66163 Alpha virt. eigenvalues -- 1.66651 1.66948 1.67409 1.67712 1.67943 Alpha virt. eigenvalues -- 1.68363 1.68897 1.69276 1.69895 1.70302 Alpha virt. eigenvalues -- 1.70544 1.71090 1.71659 1.71795 1.71885 Alpha virt. eigenvalues -- 1.72549 1.72861 1.73051 1.73206 1.73517 Alpha virt. eigenvalues -- 1.73963 1.74180 1.74829 1.74911 1.75484 Alpha virt. eigenvalues -- 1.76018 1.76345 1.76504 1.76725 1.77240 Alpha virt. eigenvalues -- 1.77846 1.78092 1.78840 1.79059 1.79742 Alpha virt. eigenvalues -- 1.80300 1.80372 1.80582 1.81352 1.81568 Alpha virt. eigenvalues -- 1.81612 1.82007 1.82275 1.82576 1.82879 Alpha virt. eigenvalues -- 1.83268 1.83457 1.84097 1.84352 1.84958 Alpha virt. eigenvalues -- 1.85118 1.85149 1.85772 1.85968 1.86351 Alpha virt. eigenvalues -- 1.86526 1.87249 1.87712 1.88206 1.88629 Alpha virt. eigenvalues -- 1.89150 1.89544 1.89972 1.90818 1.91315 Alpha virt. eigenvalues -- 1.91408 1.91848 1.92622 1.93132 1.93373 Alpha virt. eigenvalues -- 1.93639 1.94056 1.94281 1.94941 1.95142 Alpha virt. eigenvalues -- 1.95961 1.96522 1.96866 1.97470 1.97876 Alpha virt. eigenvalues -- 1.98003 1.98398 1.99058 1.99387 1.99652 Alpha virt. eigenvalues -- 2.00027 2.00534 2.00706 2.01144 2.01590 Alpha virt. eigenvalues -- 2.01921 2.02437 2.02822 2.02910 2.03203 Alpha virt. eigenvalues -- 2.03888 2.04076 2.04548 2.04606 2.05192 Alpha virt. eigenvalues -- 2.05520 2.05764 2.06312 2.06809 2.07281 Alpha virt. eigenvalues -- 2.07958 2.08615 2.09210 2.09684 2.10172 Alpha virt. eigenvalues -- 2.10390 2.11103 2.12004 2.12825 2.14074 Alpha virt. eigenvalues -- 2.14667 2.14876 2.15324 2.15944 2.16103 Alpha virt. eigenvalues -- 2.17177 2.17898 2.18134 2.18857 2.19405 Alpha virt. eigenvalues -- 2.19739 2.20307 2.20741 2.21104 2.21719 Alpha virt. eigenvalues -- 2.22683 2.23025 2.23639 2.24490 2.25299 Alpha virt. eigenvalues -- 2.26186 2.26267 2.26982 2.27165 2.28514 Alpha virt. eigenvalues -- 2.28682 2.29610 2.30008 2.30843 2.31014 Alpha virt. eigenvalues -- 2.31232 2.31969 2.32168 2.32429 2.32843 Alpha virt. eigenvalues -- 2.34001 2.34500 2.34844 2.35121 2.36345 Alpha virt. eigenvalues -- 2.36473 2.37223 2.37843 2.38122 2.39166 Alpha virt. eigenvalues -- 2.39600 2.39931 2.40345 2.40580 2.41350 Alpha virt. eigenvalues -- 2.42026 2.42398 2.42754 2.43540 2.43934 Alpha virt. eigenvalues -- 2.44211 2.45357 2.45921 2.46449 2.46719 Alpha virt. eigenvalues -- 2.47516 2.47999 2.48107 2.48903 2.48979 Alpha virt. eigenvalues -- 2.49282 2.49737 2.50250 2.51121 2.51434 Alpha virt. eigenvalues -- 2.52173 2.52593 2.53885 2.54257 2.55403 Alpha virt. eigenvalues -- 2.55869 2.56193 2.56570 2.57216 2.57750 Alpha virt. eigenvalues -- 2.57920 2.58622 2.59702 2.60032 2.60385 Alpha virt. eigenvalues -- 2.60897 2.61257 2.61697 2.61796 2.62204 Alpha virt. eigenvalues -- 2.62415 2.63091 2.63332 2.64182 2.64643 Alpha virt. eigenvalues -- 2.65152 2.65270 2.65695 2.65740 2.66486 Alpha virt. eigenvalues -- 2.67511 2.67708 2.68119 2.68682 2.68922 Alpha virt. eigenvalues -- 2.69270 2.69790 2.70335 2.70447 2.70548 Alpha virt. eigenvalues -- 2.71148 2.71372 2.71698 2.72363 2.72412 Alpha virt. eigenvalues -- 2.72575 2.73308 2.73686 2.74263 2.74736 Alpha virt. eigenvalues -- 2.75856 2.76019 2.76128 2.76729 2.76835 Alpha virt. eigenvalues -- 2.77547 2.77867 2.78409 2.78728 2.79015 Alpha virt. eigenvalues -- 2.79456 2.79737 2.80364 2.80548 2.80783 Alpha virt. eigenvalues -- 2.81413 2.81678 2.82201 2.82616 2.82673 Alpha virt. eigenvalues -- 2.83109 2.83756 2.84310 2.84414 2.84854 Alpha virt. eigenvalues -- 2.84962 2.85521 2.86120 2.86652 2.86887 Alpha virt. eigenvalues -- 2.87807 2.88123 2.88638 2.89216 2.89634 Alpha virt. eigenvalues -- 2.89844 2.89988 2.90879 2.91052 2.92084 Alpha virt. eigenvalues -- 2.92497 2.92751 2.93286 2.93647 2.94771 Alpha virt. eigenvalues -- 2.94952 2.95832 2.96620 2.96761 2.97523 Alpha virt. eigenvalues -- 2.98124 2.98275 2.99130 2.99514 2.99664 Alpha virt. eigenvalues -- 2.99790 3.00549 3.01336 3.02842 3.04203 Alpha virt. eigenvalues -- 3.04379 3.04901 3.05705 3.06157 3.07054 Alpha virt. eigenvalues -- 3.07733 3.08180 3.09051 3.10472 3.11042 Alpha virt. eigenvalues -- 3.11707 3.12168 3.12830 3.14330 3.14801 Alpha virt. eigenvalues -- 3.15393 3.15991 3.17137 3.17636 3.18286 Alpha virt. eigenvalues -- 3.19046 3.19437 3.20601 3.21850 3.22379 Alpha virt. eigenvalues -- 3.22921 3.24251 3.25211 3.25849 3.27769 Alpha virt. eigenvalues -- 3.28586 3.29299 3.29438 3.30929 3.31525 Alpha virt. eigenvalues -- 3.32841 3.33779 3.34019 3.34743 3.35155 Alpha virt. eigenvalues -- 3.35864 3.36898 3.37677 3.38990 3.40350 Alpha virt. eigenvalues -- 3.41718 3.42918 3.45306 3.45780 3.46108 Alpha virt. eigenvalues -- 3.47834 3.50448 3.51641 3.52772 3.53317 Alpha virt. eigenvalues -- 3.55903 3.58925 3.59450 3.60610 3.61733 Alpha virt. eigenvalues -- 3.63306 3.63872 3.64536 3.67004 3.67479 Alpha virt. eigenvalues -- 3.70270 3.72265 3.73057 3.75904 3.76631 Alpha virt. eigenvalues -- 3.77829 3.79127 3.80452 3.81015 3.84756 Alpha virt. eigenvalues -- 3.87173 3.87635 3.88092 3.88547 3.88895 Alpha virt. eigenvalues -- 3.89129 3.89558 3.90242 3.90441 3.90681 Alpha virt. eigenvalues -- 3.91298 3.91735 3.92006 3.92133 3.94456 Alpha virt. eigenvalues -- 3.95372 3.95780 3.96415 3.97834 3.98528 Alpha virt. eigenvalues -- 4.00670 4.05904 4.07547 4.11220 4.13391 Alpha virt. eigenvalues -- 4.13933 4.14794 4.19322 4.19752 4.20208 Alpha virt. eigenvalues -- 4.22332 4.23206 4.23549 4.24367 4.28508 Alpha virt. eigenvalues -- 4.33927 4.35898 4.36310 4.37535 4.39120 Alpha virt. eigenvalues -- 4.39933 4.40321 4.43526 4.46752 4.49213 Alpha virt. eigenvalues -- 4.52029 4.54761 4.55855 4.57645 4.60800 Alpha virt. eigenvalues -- 4.91539 4.92647 4.92838 4.99871 5.03424 Alpha virt. eigenvalues -- 5.11463 5.13673 5.15235 5.17946 5.34175 Alpha virt. eigenvalues -- 5.41058 5.49097 5.49578 5.57466 5.59801 Alpha virt. eigenvalues -- 5.67914 5.77887 5.78320 6.11184 7.64426 Alpha virt. eigenvalues -- 7.70780 7.82331 9.64860 23.64689 23.66775 Alpha virt. eigenvalues -- 23.68137 23.68837 23.91125 23.92162 23.93608 Alpha virt. eigenvalues -- 23.93755 23.94661 24.00771 24.02009 24.02263 Alpha virt. eigenvalues -- 24.02922 24.03261 24.03483 24.05007 24.05582 Alpha virt. eigenvalues -- 24.05770 24.07800 24.07903 24.08473 24.08995 Alpha virt. eigenvalues -- 24.09273 24.09634 24.09654 24.12007 24.12619 Alpha virt. eigenvalues -- 24.15008 24.15559 24.16148 24.17810 24.23764 Alpha virt. eigenvalues -- 24.23922 24.24192 24.31709 24.32886 24.33074 Alpha virt. eigenvalues -- 25.66162 25.70708 25.76556 31.04203 31.08772 Alpha virt. eigenvalues -- 31.13427 35.72792 35.74738 49.92548 50.12661 Alpha virt. eigenvalues -- 50.15644 134.39516 215.67025 713.77798 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.540479 2 Cl -0.977421 3 O -0.577830 4 O -0.603011 5 N -0.576423 6 N -0.616522 7 C 0.316359 8 C -0.041652 9 C -0.084564 10 H 0.135900 11 C -0.125092 12 C -0.056714 13 H 0.132026 14 C -0.206447 15 C 0.268562 16 H 0.163645 17 C -0.014747 18 H 0.204241 19 C -0.237404 20 H 0.153137 21 H 0.140849 22 C -0.235679 23 H 0.135562 24 H 0.142283 25 C -0.238320 26 H 0.143297 27 H 0.133712 28 C -0.272710 29 H 0.155431 30 H 0.151060 31 C -0.004668 32 H 0.172447 33 C 0.306378 34 H 0.167776 35 C -0.234082 36 C -0.065273 37 H 0.128295 38 C -0.141648 39 C -0.084851 40 H 0.135030 41 C -0.071139 42 C 0.341891 43 O -0.480586 44 H 0.123861 45 H 0.126297 46 C -0.053109 47 C -0.153341 48 H 0.179451 49 C -0.094510 50 C -0.085089 51 C -0.077375 52 C -0.101630 53 H 0.151715 54 C -0.113368 55 H 0.141398 56 C -0.084596 57 H 0.143825 58 H 0.140028 59 H 0.143448 60 C -0.240596 61 C -0.243129 62 C -0.285585 63 H 0.117176 64 H 0.139072 65 H 0.113989 66 C -0.288552 67 H 0.153755 68 H 0.112223 69 H 0.109956 70 C -0.293756 71 H 0.117722 72 H 0.140504 73 H 0.116186 74 C -0.281359 75 H 0.138553 76 H 0.115498 77 H 0.121028 78 C -0.313899 79 H 0.125770 80 H 0.126223 81 H 0.127768 82 C -0.314936 83 H 0.128996 84 H 0.125771 85 H 0.128632 86 H 0.197406 87 H 0.197002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.540479 2 Cl -0.977421 3 O -0.577830 4 O -0.603011 5 N -0.576423 6 N -0.616522 7 C 0.316359 8 C -0.041652 9 C 0.051335 11 C 0.001205 12 C 0.075312 14 C -0.206447 15 C 0.432207 17 C 0.189494 19 C 0.056582 22 C 0.042166 25 C 0.038688 28 C 0.033781 31 C 0.167780 33 C 0.474153 35 C -0.234082 36 C 0.063022 38 C -0.017787 39 C 0.050179 41 C -0.071139 42 C 0.341891 43 O -0.480586 46 C 0.126341 47 C 0.241067 49 C -0.094510 50 C 0.066627 51 C 0.064023 52 C 0.042195 54 C 0.026659 56 C 0.058852 60 C -0.240596 61 C -0.243129 62 C 0.084653 66 C 0.087382 70 C 0.080656 74 C 0.093721 78 C 0.065862 82 C 0.068463 APT charges: 1 1 Mn 1.154338 2 Cl -0.973555 3 O -0.607895 4 O -0.797724 5 N -0.521089 6 N -0.820083 7 C 0.032717 8 C -0.023302 9 C -0.650251 10 H 0.986396 11 C -0.688825 12 C -0.716374 13 H 0.722798 14 C -0.212122 15 C -0.204036 16 H 0.736109 17 C -0.218315 18 H 0.416789 19 C -0.770019 20 H 0.497180 21 H 0.334282 22 C -1.466463 23 H 0.379717 24 H 0.989505 25 C -1.497884 26 H 1.088604 27 H 0.308237 28 C -0.996296 29 H 0.591504 30 H 0.396848 31 C -0.090523 32 H 0.358698 33 C -0.163644 34 H 0.828004 35 C -0.196109 36 C -0.846829 37 H 0.803314 38 C -0.749984 39 C -0.655993 40 H 1.118209 41 C -0.290799 42 C 0.182469 43 O -0.229788 44 H 1.339545 45 H 1.142594 46 C -0.391424 47 C -0.987101 48 H 0.489356 49 C -0.276430 50 C -0.318135 51 C -0.726670 52 C -0.452499 53 H -0.045763 54 C -0.703501 55 H 0.597654 56 C -0.707448 57 H 0.502507 58 H 1.169205 59 H 1.139040 60 C -0.151414 61 C -0.186722 62 C -0.690846 63 H 0.562094 64 H -0.313173 65 H 0.597887 66 C -0.661872 67 H -0.291405 68 H 0.573259 69 H 0.559890 70 C -0.672855 71 H 0.363685 72 H -0.145882 73 H 0.642403 74 C -0.998355 75 H -0.178768 76 H 0.601232 77 H 0.617013 78 C -2.133637 79 H 0.630947 80 H 0.619839 81 H 0.557824 82 C -1.913686 83 H 0.627514 84 H 0.633183 85 H 0.413313 86 H 0.513206 87 H 0.516583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.154338 2 Cl -0.973555 3 O -0.607895 4 O -0.797724 5 N -0.521089 6 N -0.820083 7 C 0.032717 8 C -0.023302 9 C 0.336145 11 C 0.453769 12 C 0.006425 14 C -0.212122 15 C 0.532074 17 C 0.198473 19 C 0.061443 22 C -0.097242 25 C -0.101042 28 C -0.007944 31 C 0.268175 33 C 0.664360 35 C -0.196109 36 C -0.043515 38 C 0.589561 39 C 0.462215 41 C -0.290799 42 C 0.182469 43 O -0.229788 46 C 0.097932 47 C 0.042688 49 C -0.276430 50 C -0.363898 51 C -0.129016 52 C 0.050008 54 C 0.465704 56 C 0.431591 60 C -0.151414 61 C -0.186722 62 C 0.155962 66 C 0.179872 70 C 0.187351 74 C 0.041122 78 C -0.325026 82 C -0.239676 Electronic spatial extent (au): = 21931.6902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.4842 Y= 5.0375 Z= -17.6311 Tot= 23.9998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.3760 YY= -221.7423 ZZ= -322.0794 XY= -1.7760 XZ= -25.6013 YZ= -20.1557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.6899 YY= 32.3237 ZZ= -68.0135 XY= -1.7760 XZ= -25.6013 YZ= -20.1557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -174.5617 YYY= 149.9802 ZZZ= -234.4895 XYY= -44.2419 XXY= 9.1275 XXZ= -52.5958 XZZ= -101.4926 YZZ= -40.1708 YYZ= -40.9696 XYZ= -32.5679 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12985.0940 YYYY= -10510.1944 ZZZZ= -4426.9537 XXXY= 214.6374 XXXZ= -250.3557 YYYX= 112.4673 YYYZ= -59.0510 ZZZX= -325.0551 ZZZY= -280.1643 XXYY= -4010.4288 XXZZ= -3404.9199 YYZZ= -2591.5295 XXYZ= -56.3834 YYXZ= -81.4392 ZZXY= -125.9589 N-N= 6.726020422590D+03 E-N=-2.131589426045D+04 KE= 3.335659530400D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 733.523 14.410 578.589 19.287 -21.440 444.770 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 0.000023260 -0.000116791 -0.000038552 2 17 0.000036752 0.000005696 -0.000032308 3 8 -0.000020799 -0.000021590 0.000017494 4 8 -0.000221913 -0.000072101 0.000025786 5 7 0.000029391 -0.000001253 -0.000007795 6 7 -0.000303811 0.000028017 -0.000020243 7 6 -0.000027976 0.000015672 -0.000000671 8 6 0.000016370 -0.000001626 -0.000005571 9 6 -0.000032858 -0.000012318 -0.000000563 10 1 -0.000011945 -0.000025333 0.000002341 11 6 -0.000026229 -0.000016955 -0.000005660 12 6 -0.000014323 0.000031311 -0.000017361 13 1 -0.000010692 0.000010241 -0.000015029 14 6 0.000010888 0.000027268 -0.000023234 15 6 -0.000015918 0.000006943 0.000009274 16 1 -0.000021200 0.000004273 0.000005898 17 6 0.000073008 0.000012081 -0.000006549 18 1 -0.000056987 0.000002137 -0.000097138 19 6 0.000106355 -0.000052539 -0.000025015 20 1 0.000019489 -0.000031307 0.000042460 21 1 -0.000029320 -0.000011341 0.000000794 22 6 0.000103290 0.000117946 0.000024969 23 1 -0.000067633 -0.000008644 -0.000203764 24 1 0.000159529 -0.000095082 0.000002326 25 6 -0.000080686 -0.000017116 -0.000044255 26 1 -0.000027050 -0.000011075 -0.000012725 27 1 0.000078268 -0.000009166 0.000202802 28 6 0.000039316 0.000078588 0.000026453 29 1 -0.000142914 -0.000008006 0.000129042 30 1 -0.000106538 0.000002197 -0.000180312 31 6 -0.000065784 0.000003766 -0.000042280 32 1 0.000045613 -0.000011856 0.000121348 33 6 0.000140841 -0.000048278 0.000054483 34 1 0.000084181 0.000147245 -0.000011597 35 6 -0.000002263 0.000114845 -0.000029004 36 6 0.000098714 -0.000031783 -0.000002523 37 1 0.000074937 0.000238793 -0.000005073 38 6 -0.000001331 0.000183091 0.000018694 39 6 0.000087586 -0.000180392 -0.000007412 40 1 -0.000030634 -0.000000021 -0.000006400 41 6 -0.000133107 -0.000192753 0.000020786 42 6 0.000062252 -0.000202963 -0.000009775 43 8 -0.000025653 0.000042723 0.000009923 44 1 0.000109449 0.000083597 -0.000010210 45 1 -0.000031400 -0.000008444 0.000000037 46 6 -0.000035310 0.000145314 0.000031059 47 6 0.000278775 0.000098264 -0.000035312 48 1 0.000017165 -0.000007171 -0.000007789 49 6 -0.000013872 0.000016075 -0.000002905 50 6 0.000095941 0.000012889 -0.000043572 51 6 0.000058355 0.000058877 -0.000018041 52 6 -0.000060267 -0.000085508 0.000005656 53 1 0.000030110 0.000002062 -0.000012733 54 6 -0.000097377 -0.000035994 0.000006106 55 1 -0.000001660 0.000072633 -0.000002077 56 6 0.000028323 -0.000051804 -0.000017588 57 1 0.000003689 -0.000075348 -0.000011093 58 1 -0.000033940 -0.000008575 -0.000001415 59 1 -0.000071054 -0.000096215 0.000007482 60 6 0.000044219 -0.000121603 0.000030372 61 6 -0.000006434 -0.000001788 0.000020491 62 6 -0.000081004 -0.000024103 -0.000002675 63 1 -0.000008590 0.000176522 0.000004635 64 1 0.000194674 -0.000153266 -0.000009107 65 1 -0.000064243 -0.000036129 0.000231058 66 6 -0.000090114 -0.000034622 0.000109092 67 1 0.000320501 -0.000272450 0.000008670 68 1 -0.000005898 0.000301638 0.000047385 69 1 -0.000180084 -0.000013898 -0.000330218 70 6 0.000021804 -0.000012370 0.000013301 71 1 -0.000054770 -0.000020037 -0.000067833 72 1 0.000028753 0.000044197 -0.000022833 73 1 0.000022471 -0.000032647 0.000002684 74 6 0.000008464 0.000023309 0.000036351 75 1 -0.000005741 0.000031161 -0.000011288 76 1 -0.000000413 0.000004668 0.000029945 77 1 0.000020806 -0.000023531 0.000003457 78 6 0.000068968 -0.000052865 0.000002395 79 1 -0.000103045 -0.000049166 0.000310614 80 1 -0.000154904 -0.000025896 -0.000279847 81 1 0.000035606 0.000404162 0.000033484 82 6 0.000019434 0.000002724 0.000007945 83 1 0.000029928 -0.000037582 0.000001125 84 1 -0.000016241 -0.000010775 0.000064337 85 1 -0.000043607 -0.000010043 -0.000041761 86 1 -0.000017564 0.000045732 0.000112281 87 1 -0.000072376 -0.000114541 -0.000055730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404162 RMS 0.000089193 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 --- -0.24540 0.00008 0.00009 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00081 0.00098 0.00115 Eigenvalues --- 0.00127 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03114 Eigenvalues --- 0.03354 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05300 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06541 0.06625 0.06735 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07467 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09520 0.09675 Eigenvalues --- 0.09678 0.09926 0.10187 0.10509 0.10729 Eigenvalues --- 0.10785 0.10842 0.10872 0.10976 0.11018 Eigenvalues --- 0.11111 0.11139 0.11236 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12986 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17837 0.18163 0.18245 0.18331 Eigenvalues --- 0.18415 0.18427 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21558 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25853 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31947 0.32659 0.36646 0.37344 Eigenvalues --- 0.39404 0.41295 0.41680 0.42294 0.42538 Eigenvalues --- 0.43252 0.45299 0.46177 0.47790 0.48096 Eigenvalues --- 0.49444 0.50054 0.52165 0.54229 0.59383 Eigenvalues --- 0.60433 0.61236 0.62256 0.63033 0.63618 Eigenvalues --- 0.64505 0.67337 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71044 0.71171 0.71309 0.72634 Eigenvalues --- 0.72909 0.74756 0.76753 0.76846 0.77909 Eigenvalues --- 0.79291 0.79684 0.80947 0.81123 0.81494 Eigenvalues --- 0.81510 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84925 0.85865 0.86013 Eigenvalues --- 0.87337 0.87549 0.87713 0.87829 0.88045 Eigenvalues --- 0.88840 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09319 1.09584 1.10379 Eigenvalues --- 1.12261 1.17738 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48351 -0.46407 -0.41002 0.40723 -0.30918 Y43 Z46 Y46 Z1 Z4 1 0.21070 0.12404 -0.08327 0.07612 -0.06980 RFO step: Lambda0=3.027066468D-08 Lambda=-2.86925569D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 TrRot= 0.000307 -0.000218 -0.001643 -1.583933 0.000114 1.583871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74403 0.00002 0.00000 -0.00270 -0.00234 0.74169 Y1 0.91402 -0.00012 0.00000 0.00026 0.00003 0.91406 Z1 -0.36572 -0.00004 0.00000 0.00501 0.00347 -0.36225 X2 2.80208 0.00004 0.00000 0.04205 0.04250 2.84458 Y2 2.52774 0.00001 0.00000 -0.00893 -0.01005 2.51769 Z2 6.36207 -0.00003 0.00000 -0.00967 -0.01103 6.35104 X3 -0.51650 -0.00002 0.00000 -0.00432 -0.00413 -0.52063 Y3 -1.83863 -0.00002 0.00000 0.00002 -0.00032 -1.83895 Z3 1.39437 0.00002 0.00000 0.00429 0.00244 1.39681 X4 3.82128 -0.00022 0.00000 -0.00422 -0.00396 3.81732 Y4 -0.90230 -0.00007 0.00000 -0.00026 -0.00066 -0.90296 Z4 -0.42488 0.00003 0.00000 0.00494 0.00320 -0.42168 X5 -1.95011 0.00003 0.00000 -0.00025 0.00024 -1.94987 Y5 2.96863 0.00000 0.00000 -0.00054 -0.00076 2.96788 Z5 1.05999 -0.00001 0.00000 0.00744 0.00613 1.06613 X6 2.49737 -0.00030 0.00000 -0.00339 -0.00283 2.49454 Y6 4.08519 0.00003 0.00000 0.00140 0.00107 4.08626 Z6 -0.37788 -0.00002 0.00000 -0.00024 -0.00141 -0.37929 X7 -2.88659 -0.00003 0.00000 -0.00558 -0.00543 -2.89201 Y7 -2.39922 0.00002 0.00000 0.00018 -0.00007 -2.39929 Z7 1.85428 0.00000 0.00000 -0.00069 -0.00261 1.85167 X8 -3.62552 0.00002 0.00000 -0.00368 -0.00368 -3.62920 Y8 -4.98025 0.00000 0.00000 0.00030 0.00007 -4.98018 Z8 2.10413 -0.00001 0.00000 0.00719 0.00497 2.10911 X9 -6.11710 -0.00003 0.00000 -0.00765 -0.00768 -6.12478 Y9 -5.45445 -0.00001 0.00000 -0.00053 -0.00068 -5.45512 Z9 2.73349 0.00000 0.00000 -0.00864 -0.01092 2.72257 X10 -6.73957 -0.00001 0.00000 -0.00644 -0.00660 -6.74617 Y10 -7.39298 -0.00003 0.00000 -0.00065 -0.00078 -7.39376 Z10 2.92510 0.00000 0.00000 -0.00514 -0.00764 2.91746 X11 -7.91496 -0.00003 0.00000 -0.01280 -0.01272 -7.92768 Y11 -3.54954 -0.00002 0.00000 -0.00097 -0.00106 -3.55059 Z11 3.15813 -0.00001 0.00000 -0.02809 -0.03015 3.12798 X12 -7.21293 -0.00001 0.00000 -0.01288 -0.01264 -7.22558 Y12 -1.07525 0.00003 0.00000 -0.00094 -0.00104 -1.07629 Z12 2.91374 -0.00002 0.00000 -0.02870 -0.03048 2.88326 X13 -8.55755 -0.00001 0.00000 -0.01571 -0.01538 -8.57294 Y13 0.44171 0.00001 0.00000 -0.00126 -0.00131 0.44040 Z13 3.20932 -0.00002 0.00000 -0.03981 -0.04142 3.16791 X14 -4.72041 0.00001 0.00000 -0.00871 -0.00844 -4.72885 Y14 -0.47597 0.00003 0.00000 -0.00043 -0.00061 -0.47658 Z14 2.20405 -0.00002 0.00000 -0.01405 -0.01576 2.18829 X15 -4.03149 -0.00002 0.00000 -0.00735 -0.00691 -4.03840 Y15 2.11473 0.00001 0.00000 -0.00019 -0.00039 2.11434 Z15 2.02101 0.00001 0.00000 -0.00749 -0.00890 2.01211 X16 -5.38165 -0.00002 0.00000 -0.01118 -0.01067 -5.39231 Y16 3.46414 0.00000 0.00000 -0.00056 -0.00076 3.46337 Z16 2.78427 0.00001 0.00000 -0.01368 -0.01493 2.76933 X17 -1.26708 0.00007 0.00000 0.00396 0.00461 -1.26247 Y17 5.64223 0.00001 0.00000 -0.00335 -0.00367 5.63856 Z17 1.49562 -0.00001 0.00000 0.01592 0.01491 1.51054 X18 -0.35757 -0.00006 0.00000 0.01177 0.01242 -0.34515 Y18 5.66623 0.00000 0.00000 -0.01268 -0.01326 5.65297 Z18 3.35956 -0.00010 0.00000 0.01202 0.01102 3.37058 X19 -3.40275 0.00011 0.00000 0.00574 0.00651 -3.39624 Y19 7.57710 -0.00005 0.00000 -0.00167 -0.00185 7.57526 Z19 1.44772 -0.00003 0.00000 0.03452 0.03374 1.48145 X20 -4.79450 0.00002 0.00000 0.01576 0.01650 -4.77800 Y20 7.19113 -0.00003 0.00000 -0.00528 -0.00554 7.18560 Z20 2.91978 0.00004 0.00000 0.04323 0.04239 2.96218 X21 -4.38699 -0.00003 0.00000 -0.00676 -0.00599 -4.39298 Y21 7.49832 -0.00001 0.00000 0.00370 0.00379 7.50211 Z21 -0.37225 0.00000 0.00000 0.04087 0.04008 -0.33218 X22 -2.31055 0.00010 0.00000 0.00989 0.01083 -2.29973 Y22 10.22550 0.00012 0.00000 -0.00348 -0.00378 10.22173 Z22 1.86446 0.00002 0.00000 0.03587 0.03539 1.89985 X23 -1.53947 -0.00007 0.00000 0.01999 0.02093 -1.51854 Y23 10.34206 -0.00001 0.00000 -0.00966 -0.01022 10.33184 Z23 3.78396 -0.00020 0.00000 0.03164 0.03118 3.81514 X24 -3.82986 0.00016 0.00000 0.01060 0.01162 -3.81824 Y24 11.61812 -0.00010 0.00000 -0.00227 -0.00245 11.61567 Z24 1.74144 0.00000 0.00000 0.04818 0.04786 1.78930 X25 -0.23173 -0.00008 0.00000 -0.00003 0.00095 -0.23078 Y25 10.84166 -0.00002 0.00000 0.00103 0.00083 10.84249 Z25 -0.04171 -0.00004 0.00000 0.02758 0.02717 -0.01454 X26 0.56468 -0.00003 0.00000 0.00211 0.00320 0.56788 Y26 12.70573 -0.00001 0.00000 -0.00010 -0.00040 12.70533 Z26 0.34753 -0.00001 0.00000 0.02840 0.02821 0.37574 X27 -1.04416 0.00008 0.00000 -0.00899 -0.00801 -1.05216 Y27 10.92061 -0.00001 0.00000 0.00602 0.00609 10.92669 Z27 -1.94636 0.00020 0.00000 0.03217 0.03177 -1.91459 X28 1.88447 0.00004 0.00000 -0.00086 -0.00001 1.88446 Y28 8.86716 0.00008 0.00000 0.00049 0.00015 8.86732 Z28 0.00435 0.00003 0.00000 0.01286 0.01223 0.01658 X29 3.27517 -0.00014 0.00000 -0.00732 -0.00644 3.26873 Y29 9.32267 -0.00001 0.00000 0.00428 0.00402 9.32669 Z29 -1.45270 0.00013 0.00000 0.00855 0.00797 -1.44473 X30 2.85034 -0.00011 0.00000 0.00669 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3.23558 -0.00003 0.00000 0.00045 -0.00025 3.23533 Z36 -0.81685 0.00000 0.00000 -0.03182 -0.03309 -0.84993 X37 9.77158 0.00007 0.00000 -0.00492 -0.00429 9.76729 Y37 5.23731 0.00024 0.00000 0.00117 0.00044 5.23775 Z37 -0.74576 -0.00001 0.00000 -0.03978 -0.04081 -0.78657 X38 11.21403 0.00000 0.00000 -0.00663 -0.00623 11.20780 Y38 1.48008 0.00018 0.00000 -0.00029 -0.00107 1.47901 Z38 -1.07859 0.00002 0.00000 -0.03648 -0.03794 -1.11653 X39 10.56501 0.00009 0.00000 -0.00740 -0.00716 10.55784 Y39 -1.09181 -0.00018 0.00000 -0.00118 -0.00191 -1.09371 Z39 -1.22817 -0.00001 0.00000 -0.02557 -0.02732 -1.25549 X40 12.08862 -0.00003 0.00000 -0.00876 -0.00860 12.08002 Y40 -2.43089 0.00000 0.00000 -0.00185 -0.00264 -2.43353 Z40 -1.49235 -0.00001 0.00000 -0.02948 -0.03138 -1.52372 X41 8.11303 -0.00013 0.00000 -0.00692 -0.00674 8.10629 Y41 -1.97320 -0.00019 0.00000 -0.00119 -0.00178 -1.97498 Z41 -1.07402 0.00002 0.00000 -0.01104 -0.01290 -1.08692 X42 6.14424 0.00006 0.00000 -0.00511 -0.00481 6.13943 Y42 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-0.00003 0.00000 0.00188 0.00116 -5.75071 Z66 1.05995 0.00011 0.00000 0.00588 0.00359 1.06353 X67 4.41747 0.00032 0.00000 0.00705 0.00706 4.42453 Y67 -4.72867 -0.00027 0.00000 0.00154 0.00089 -4.72778 Z67 1.39988 0.00001 0.00000 0.01530 0.01313 1.41300 X68 5.71917 -0.00001 0.00000 0.00226 0.00208 5.72126 Y68 -7.76251 0.00030 0.00000 0.00258 0.00191 -7.76060 Z68 0.86084 0.00005 0.00000 0.01097 0.00845 0.86929 X69 7.40557 -0.00018 0.00000 0.01381 0.01377 7.41934 Y69 -5.52939 -0.00001 0.00000 0.00337 0.00238 -5.52700 Z69 2.70315 -0.00033 0.00000 -0.00250 -0.00476 2.69838 X70 -0.41060 0.00002 0.00000 0.00416 0.00404 -0.40656 Y70 -6.88211 -0.00001 0.00000 -0.01784 -0.01794 -6.90005 Z70 -0.85412 0.00001 0.00000 0.02900 0.02657 -0.82754 X71 -1.81538 -0.00005 0.00000 0.00602 0.00590 -1.80948 Y71 -6.98748 -0.00002 0.00000 -0.03855 -0.03839 -7.02587 Z71 -2.36944 -0.00007 0.00000 0.02848 0.02603 -2.34341 X72 0.62432 0.00003 0.00000 -0.00316 -0.00317 0.62114 Y72 -5.11581 0.00004 0.00000 -0.01485 -0.01499 -5.13080 Z72 -1.02823 -0.00002 0.00000 0.01334 0.01111 -1.01712 X73 0.92717 0.00002 0.00000 0.01134 0.01112 0.93830 Y73 -8.43764 -0.00003 0.00000 -0.01450 -0.01465 -8.45229 Z73 -1.11080 0.00000 0.00000 0.04530 0.04269 -1.06811 X74 0.24554 0.00001 0.00000 0.00109 0.00096 0.24650 Y74 -6.99151 0.00002 0.00000 0.02758 0.02690 -6.96461 Z74 3.89312 0.00004 0.00000 0.03052 0.02809 3.92121 X75 1.18490 -0.00001 0.00000 -0.00225 -0.00227 1.18263 Y75 -5.16016 0.00003 0.00000 0.02983 0.02909 -5.13107 Z75 3.94415 -0.00001 0.00000 0.01236 0.01013 3.95428 X76 -0.68125 0.00000 0.00000 0.00063 0.00048 -0.68077 Y76 -7.30931 0.00000 0.00000 0.04421 0.04337 -7.26593 Z76 5.71417 0.00003 0.00000 0.03327 0.03080 5.74498 X77 1.68511 0.00002 0.00000 0.00372 0.00350 1.68861 Y77 -8.45285 -0.00002 0.00000 0.02730 0.02656 -8.42629 Z77 3.63592 0.00000 0.00000 0.04606 0.04346 3.67938 X78 9.85454 0.00007 0.00000 -0.01031 -0.01039 9.84414 Y78 -6.40490 -0.00005 0.00000 -0.00104 -0.00166 -6.40656 Z78 -1.76242 0.00000 0.00000 -0.01128 -0.01363 -1.77606 X79 10.86664 -0.00010 0.00000 -0.01774 -0.01779 10.84885 Y79 -5.87542 -0.00005 0.00000 -0.00176 -0.00224 -5.87766 Z79 -3.48670 0.00031 0.00000 -0.01492 -0.01722 -3.50392 X80 11.16365 -0.00015 0.00000 -0.00335 -0.00343 11.16022 Y80 -6.28293 -0.00003 0.00000 -0.00072 -0.00160 -6.28453 Z80 -0.16574 -0.00028 0.00000 -0.01798 -0.02033 -0.18607 X81 9.28933 0.00004 0.00000 -0.01163 -0.01184 9.27749 Y81 -8.38408 0.00040 0.00000 0.00003 -0.00054 -8.38462 Z81 -1.95481 0.00003 0.00000 -0.00821 -0.01079 -1.96560 X82 -2.96584 0.00002 0.00000 0.01027 0.00998 -2.95586 Y82 -9.73073 0.00000 0.00000 -0.00078 -0.00103 -9.73176 Z82 1.84000 0.00001 0.00000 0.05439 0.05164 1.89164 X83 -1.52474 0.00003 0.00000 0.01553 0.01515 -1.50960 Y83 -11.17633 -0.00004 0.00000 0.00006 -0.00025 -11.17658 Z83 1.52273 0.00000 0.00000 0.07371 0.07079 1.59353 X84 -3.83215 -0.00002 0.00000 0.00643 0.00610 -3.82605 Y84 -10.11479 -0.00001 0.00000 0.01673 0.01632 -10.09846 Z84 3.67635 0.00006 0.00000 0.05647 0.05367 3.73001 X85 -4.40727 -0.00004 0.00000 0.01481 0.01450 -4.39277 Y85 -9.94682 -0.00001 0.00000 -0.02122 -0.02122 -9.96804 Z85 0.37351 -0.00004 0.00000 0.05276 0.04997 0.42348 X86 -2.22795 -0.00002 0.00000 0.01150 0.01186 -2.21609 Y86 0.68791 0.00005 0.00000 0.02711 0.02779 0.71570 Z86 -6.69762 0.00011 0.00000 -0.00134 -0.00291 -6.70053 X87 -1.09544 -0.00007 0.00000 0.00951 0.01007 -1.08538 Y87 3.83041 -0.00011 0.00000 0.02169 0.02221 3.85262 Z87 -5.86572 -0.00006 0.00000 0.01906 0.01785 -5.84787 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.070794 0.001800 NO RMS Displacement 0.018536 0.001200 NO Predicted change in Energy=-1.491175D-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 0.392469 0.483361 -0.190677 2 17 0 1.509301 1.330982 3.360815 3 8 0 -0.276812 -0.972379 0.740946 4 8 0 2.018651 -0.480444 -0.223273 5 7 0 -1.029715 1.572309 0.566149 6 7 0 1.322378 2.160716 -0.200707 7 6 0 -1.531917 -1.267105 0.982701 8 6 0 -1.923823 -2.632285 1.119463 9 6 0 -3.244515 -2.881712 1.445190 10 1 0 -3.574692 -3.907115 1.548750 11 6 0 -4.196986 -1.872509 1.660324 12 6 0 -3.823720 -0.563705 1.530316 13 1 0 -4.535468 0.239910 1.681382 14 6 0 -2.502362 -0.248260 1.161445 15 6 0 -2.135147 1.122264 1.067698 16 1 0 -2.850287 1.837210 1.468861 17 6 0 -0.663790 2.985104 0.800801 18 1 0 -0.177568 2.992206 1.784703 19 6 0 -1.791513 4.011534 0.786147 20 1 0 -2.522368 3.806485 1.570331 21 1 0 -2.319785 3.973411 -0.173155 22 6 0 -1.209126 5.411210 1.006865 23 1 0 -0.794845 5.469062 2.020048 24 1 0 -2.011703 6.149966 0.948883 25 6 0 -0.114636 5.738008 -0.007117 26 1 0 0.309539 6.723220 0.198911 27 1 0 -0.550036 5.783012 -1.012239 28 6 0 1.003248 4.691227 0.008628 29 1 0 1.735493 4.933168 -0.765289 30 1 0 1.519162 4.707571 0.976123 31 6 0 0.406498 3.310831 -0.227348 32 1 0 -0.058992 3.304649 -1.221518 33 6 0 2.603776 2.317713 -0.270317 34 1 0 2.986064 3.335632 -0.287909 35 6 0 3.592286 1.294932 -0.354737 36 6 0 4.939969 1.705318 -0.452580 37 1 0 5.171627 2.764640 -0.419406 38 6 0 5.930992 0.774504 -0.594303 39 6 0 5.585084 -0.586450 -0.667338 40 1 0 6.389477 -1.296600 -0.809813 41 6 0 4.287197 -1.050965 -0.577022 42 6 0 3.247889 -0.082990 -0.381997 43 8 0 -0.111114 0.346984 -1.697217 44 1 0 6.969235 1.072600 -0.668764 45 1 0 -5.213596 -2.137684 1.921364 46 6 0 -2.395214 1.453066 -2.161940 47 6 0 -1.194580 1.191745 -2.827107 48 1 0 -2.586364 2.463877 -1.816485 49 6 0 -3.407745 0.478652 -1.916570 50 6 0 -3.155282 -0.902528 -2.048841 51 6 0 -4.688872 0.900578 -1.506200 52 6 0 -4.162441 -1.819961 -1.814041 53 1 0 -2.162620 -1.248582 -2.311472 54 6 0 -5.696699 -0.021059 -1.302062 55 1 0 -4.879785 1.959743 -1.371726 56 6 0 -5.434244 -1.382296 -1.454432 57 1 0 -3.956606 -2.879867 -1.898250 58 1 0 -6.684344 0.311368 -1.006757 59 1 0 -6.221585 -2.105287 -1.276596 60 6 0 3.950056 -2.540598 -0.716102 61 6 0 -0.907659 -3.764619 0.938298 62 6 0 3.027062 -2.739265 -1.934523 63 1 0 2.754523 -3.795313 -2.026585 64 1 0 2.110966 -2.157664 -1.839871 65 1 0 3.540467 -2.438567 -2.853223 66 6 0 3.261218 -3.047375 0.562089 67 1 0 2.337917 -2.504744 0.747670 68 1 0 3.021638 -4.110649 0.459660 69 1 0 3.922650 -2.929782 1.426666 70 6 0 -0.221140 -3.650873 -0.435744 71 1 0 -0.964265 -3.716543 -1.237302 72 1 0 0.323927 -2.715402 -0.536648 73 1 0 0.489275 -4.473299 -0.563484 74 6 0 0.126406 -3.685113 2.076918 75 1 0 0.623156 -2.715538 2.093863 76 1 0 -0.363736 -3.843726 3.042429 77 1 0 0.888353 -4.459691 1.948460 78 6 0 5.203256 -3.397401 -0.942055 79 1 0 5.734584 -3.118412 -1.856871 80 1 0 5.900454 -3.333663 -0.101235 81 1 0 4.901849 -4.443739 -1.041949 82 6 0 -1.571118 -5.147228 1.004504 83 1 0 -0.806983 -5.912885 0.846264 84 1 0 -2.031094 -5.340475 1.977732 85 1 0 -2.332290 -5.271320 0.228220 86 1 0 -1.175546 0.380047 -3.543480 87 1 0 -0.574514 2.039265 -3.093019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961825 0.0744377 0.0531029 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 6725.6214927518 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 = 6725.5127179416 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= 1.46D-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 -0.000041 -0.000456 0.000772 Ang= -0.10 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= 75330363. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 5003. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 4985 2839. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 5003. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 5000 4916. Error on total polarization charges = 0.02237 SCF Done: E(RwB97XD) = -3344.62471917 A.U. after 17 cycles NFock= 17 Conv=0.68D-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 0.000006661 -0.000016498 -0.000016349 2 17 -0.000006410 0.000005603 0.000003222 3 8 -0.000004679 0.000006747 0.000005116 4 8 -0.000025643 0.000002913 0.000014737 5 7 -0.000037325 -0.000014106 -0.000011330 6 7 -0.000050033 0.000005542 -0.000002680 7 6 -0.000011320 0.000004547 0.000000430 8 6 -0.000010773 -0.000016192 0.000005722 9 6 -0.000001223 0.000011087 -0.000004694 10 1 -0.000005132 -0.000002261 0.000000849 11 6 0.000007805 -0.000024329 -0.000009982 12 6 0.000002369 0.000010776 -0.000015878 13 1 0.000010340 -0.000009949 0.000000911 14 6 0.000001628 0.000001638 -0.000008546 15 6 0.000019580 0.000010982 -0.000007573 16 1 -0.000001280 0.000000015 -0.000001779 17 6 0.000005275 0.000002871 0.000002905 18 1 -0.000016342 0.000001174 -0.000025857 19 6 0.000007955 -0.000015679 -0.000012841 20 1 0.000010183 -0.000008703 -0.000005266 21 1 0.000003722 0.000000592 0.000017199 22 6 0.000016199 0.000025967 0.000002407 23 1 -0.000018213 -0.000001819 -0.000050504 24 1 0.000036935 -0.000024905 -0.000000177 25 6 -0.000020720 -0.000007228 -0.000014256 26 1 -0.000006639 -0.000002537 -0.000004549 27 1 0.000015902 -0.000002820 0.000044007 28 6 0.000006072 0.000016156 0.000003332 29 1 -0.000030845 -0.000000909 0.000027265 30 1 -0.000023315 0.000000493 -0.000042091 31 6 -0.000015226 0.000001339 -0.000010047 32 1 0.000013481 -0.000000138 0.000029128 33 6 0.000021970 -0.000005513 0.000007465 34 1 0.000007911 0.000030121 -0.000000294 35 6 0.000002175 0.000023146 -0.000001803 36 6 0.000004401 -0.000002598 0.000005354 37 1 0.000009215 0.000038509 -0.000000341 38 6 -0.000000421 0.000030870 0.000010181 39 6 0.000007931 -0.000029828 0.000006329 40 1 -0.000005539 0.000002954 0.000001994 41 6 -0.000014947 -0.000026413 0.000008812 42 6 0.000010176 -0.000032837 0.000002217 43 8 0.000001496 0.000004746 0.000005529 44 1 0.000007036 0.000012218 0.000001689 45 1 0.000007931 -0.000002669 -0.000006884 46 6 -0.000009640 0.000014931 0.000000913 47 6 0.000043464 0.000019336 -0.000016051 48 1 0.000002195 -0.000017298 -0.000008291 49 6 -0.000005956 0.000000942 -0.000005588 50 6 0.000006307 -0.000011285 -0.000008747 51 6 0.000007626 -0.000007639 -0.000015647 52 6 -0.000002986 -0.000006790 0.000001408 53 1 -0.000002056 -0.000002354 0.000001431 54 6 -0.000002751 -0.000002728 -0.000011579 55 1 0.000000569 0.000001869 -0.000006322 56 6 0.000016379 -0.000013688 -0.000014601 57 1 0.000002256 -0.000007184 -0.000005235 58 1 0.000008037 -0.000006437 -0.000009165 59 1 0.000002877 -0.000008104 -0.000006015 60 6 0.000005779 -0.000019245 0.000013758 61 6 -0.000001454 -0.000001170 0.000012864 62 6 -0.000004567 -0.000004018 0.000007281 63 1 0.000002558 0.000034482 0.000005625 64 1 0.000042078 -0.000024846 0.000001620 65 1 -0.000013995 -0.000008773 0.000050624 66 6 -0.000011288 0.000002220 0.000026747 67 1 0.000067988 -0.000051779 0.000003316 68 1 0.000000358 0.000056333 0.000012570 69 1 -0.000038239 -0.000002282 -0.000066782 70 6 0.000011613 -0.000006766 -0.000001338 71 1 0.000007614 0.000006041 0.000016051 72 1 -0.000004055 -0.000021321 -0.000003375 73 1 -0.000006355 0.000018146 0.000006516 74 6 0.000002493 0.000014287 0.000002496 75 1 -0.000019583 -0.000036981 -0.000002959 76 1 0.000003155 0.000006378 -0.000017039 77 1 -0.000007918 0.000014871 0.000004403 78 6 0.000016165 -0.000006312 0.000012197 79 1 -0.000021480 -0.000009128 0.000063767 80 1 -0.000030907 -0.000003318 -0.000051778 81 1 0.000008365 0.000073109 0.000010897 82 6 -0.000002279 0.000001389 0.000002269 83 1 -0.000010780 0.000022849 0.000006475 84 1 0.000001243 0.000002759 -0.000013531 85 1 0.000016987 0.000000691 0.000024526 86 1 0.000001625 0.000017674 0.000028334 87 1 -0.000019771 -0.000031937 -0.000005127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073109 RMS 0.000018147 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 --- -0.24540 0.00009 0.00009 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11236 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18427 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36646 0.37344 Eigenvalues --- 0.39403 0.41293 0.41681 0.42293 0.42539 Eigenvalues --- 0.43250 0.45299 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62260 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72634 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79683 0.80948 0.81124 0.81493 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48348 -0.46407 -0.41004 0.40723 -0.30921 Y43 Z46 Y46 Z1 Z4 1 0.21068 0.12404 -0.08330 0.07610 -0.06981 RFO step: Lambda0=1.398977184D-10 Lambda=-1.96710560D-06. Linear search not attempted -- option 19 set. TrRot= 0.000026 -0.000035 -0.000443 0.791369 -0.000042 -0.791370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74169 0.00001 0.00000 -0.00067 -0.00064 0.74105 Y1 0.91406 -0.00002 0.00000 0.00095 0.00092 0.91498 Z1 -0.36225 -0.00002 0.00000 0.00289 0.00250 -0.35975 X2 2.84458 -0.00001 0.00000 0.00620 0.00604 2.85062 Y2 2.51769 0.00001 0.00000 -0.00173 -0.00196 2.51574 Z2 6.35104 0.00000 0.00000 0.00264 0.00236 6.35340 X3 -0.52063 0.00000 0.00000 -0.00162 -0.00164 -0.52226 Y3 -1.83895 0.00001 0.00000 0.00095 0.00088 -1.83807 Z3 1.39681 0.00001 0.00000 0.00253 0.00202 1.39883 X4 3.81732 -0.00003 0.00000 -0.00133 -0.00129 3.81603 Y4 -0.90296 0.00000 0.00000 0.00064 0.00062 -0.90234 Z4 -0.42168 0.00001 0.00000 0.00373 0.00337 -0.41831 X5 -1.94987 -0.00004 0.00000 -0.00030 -0.00030 -1.95017 Y5 2.96788 -0.00001 0.00000 0.00083 0.00077 2.96865 Z5 1.06613 -0.00001 0.00000 0.00247 0.00206 1.06818 X6 2.49454 -0.00005 0.00000 -0.00063 -0.00059 2.49395 Y6 4.08626 0.00001 0.00000 0.00117 0.00115 4.08740 Z6 -0.37929 0.00000 0.00000 0.00125 0.00100 -0.37829 X7 -2.89201 -0.00001 0.00000 -0.00210 -0.00214 -2.89415 Y7 -2.39929 0.00000 0.00000 0.00112 0.00104 -2.39825 Z7 1.85167 0.00000 0.00000 0.00064 0.00004 1.85171 X8 -3.62920 -0.00001 0.00000 -0.00176 -0.00180 -3.63101 Y8 -4.98018 -0.00002 0.00000 0.00127 0.00118 -4.97900 Z8 2.10911 0.00001 0.00000 0.00333 0.00263 2.11174 X9 -6.12478 0.00000 0.00000 -0.00309 -0.00315 -6.12793 Y9 -5.45512 0.00001 0.00000 0.00124 0.00114 -5.45399 Z9 2.72257 0.00000 0.00000 -0.00210 -0.00289 2.71968 X10 -6.74617 -0.00001 0.00000 -0.00297 -0.00304 -6.74921 Y10 -7.39376 0.00000 0.00000 0.00132 0.00121 -7.39255 Z10 2.91746 0.00000 0.00000 -0.00091 -0.00178 2.91568 X11 -7.92768 0.00001 0.00000 -0.00461 -0.00468 -7.93236 Y11 -3.55059 -0.00002 0.00000 0.00118 0.00106 -3.54953 Z11 3.12798 -0.00001 0.00000 -0.00883 -0.00962 3.11836 X12 -7.22558 0.00000 0.00000 -0.00446 -0.00452 -7.23010 Y12 -1.07629 0.00001 0.00000 0.00110 0.00099 -1.07529 Z12 2.88326 -0.00002 0.00000 -0.00920 -0.00989 2.87338 X13 -8.57294 0.00001 0.00000 -0.00519 -0.00526 -8.57819 Y13 0.44040 -0.00001 0.00000 0.00109 0.00097 0.44137 Z13 3.16791 0.00000 0.00000 -0.01273 -0.01341 3.15449 X14 -4.72885 0.00000 0.00000 -0.00305 -0.00309 -4.73194 Y14 -0.47658 0.00000 0.00000 0.00104 0.00095 -0.47563 Z14 2.18829 -0.00001 0.00000 -0.00422 -0.00482 2.18347 X15 -4.03840 0.00002 0.00000 -0.00254 -0.00257 -4.04097 Y15 2.11434 0.00001 0.00000 0.00106 0.00097 2.11530 Z15 2.01211 -0.00001 0.00000 -0.00228 -0.00278 2.00932 X16 -5.39231 0.00000 0.00000 -0.00365 -0.00370 -5.39602 Y16 3.46337 0.00000 0.00000 0.00101 0.00090 3.46428 Z16 2.76933 0.00000 0.00000 -0.00425 -0.00475 2.76459 X17 -1.26247 0.00001 0.00000 0.00134 0.00133 -1.26113 Y17 5.63856 0.00000 0.00000 -0.00028 -0.00036 5.63820 Z17 1.51054 0.00000 0.00000 0.00599 0.00568 1.51621 X18 -0.34515 -0.00002 0.00000 0.00315 0.00309 -0.34206 Y18 5.65297 0.00000 0.00000 -0.00393 -0.00406 5.64890 Z18 3.37058 -0.00003 0.00000 0.00508 0.00480 3.37538 X19 -3.39624 0.00001 0.00000 0.00234 0.00233 -3.39391 Y19 7.57526 -0.00002 0.00000 0.00065 0.00058 7.57583 Z19 1.48145 -0.00001 0.00000 0.01166 0.01135 1.49280 X20 -4.77800 0.00001 0.00000 0.00446 0.00441 -4.77359 Y20 7.18560 -0.00001 0.00000 -0.00103 -0.00114 7.18445 Z20 2.96218 -0.00001 0.00000 0.01321 0.01284 2.97502 X21 -4.39298 0.00000 0.00000 -0.00036 -0.00031 -4.39329 Y21 7.50211 0.00000 0.00000 0.00361 0.00359 7.50570 Z21 -0.33218 0.00002 0.00000 0.01300 0.01265 -0.31952 X22 -2.29973 0.00002 0.00000 0.00418 0.00417 -2.29556 Y22 10.22173 0.00003 0.00000 -0.00051 -0.00060 10.22113 Z22 1.89985 0.00000 0.00000 0.01434 0.01413 1.91399 X23 -1.51854 -0.00002 0.00000 0.00672 0.00665 -1.51189 Y23 10.33184 0.00000 0.00000 -0.00402 -0.00417 10.32767 Z23 3.81514 -0.00005 0.00000 0.01337 0.01319 3.82832 X24 -3.81824 0.00004 0.00000 0.00487 0.00486 -3.81338 Y24 11.61567 -0.00002 0.00000 0.00041 0.00033 11.61600 Z24 1.78930 0.00000 0.00000 0.01864 0.01843 1.80773 X25 -0.23078 -0.00002 0.00000 0.00191 0.00195 -0.22882 Y25 10.84249 -0.00001 0.00000 0.00155 0.00151 10.84400 Z25 -0.01454 -0.00001 0.00000 0.01283 0.01270 -0.00184 X26 0.56788 -0.00001 0.00000 0.00306 0.00310 0.57098 Y26 12.70533 0.00000 0.00000 0.00068 0.00063 12.70596 Z26 0.37574 0.00000 0.00000 0.01459 0.01454 0.39028 X27 -1.05216 0.00002 0.00000 -0.00034 -0.00024 -1.05240 Y27 10.92669 0.00000 0.00000 0.00467 0.00469 10.93139 Z27 -1.91459 0.00004 0.00000 0.01408 0.01393 -1.90065 X28 1.88446 0.00001 0.00000 0.00109 0.00113 1.88559 Y28 8.86732 0.00002 0.00000 0.00075 0.00071 8.86803 Z28 0.01658 0.00000 0.00000 0.00739 0.00726 0.02385 X29 3.26873 -0.00003 0.00000 -0.00071 -0.00062 3.26811 Y29 9.32669 0.00000 0.00000 0.00248 0.00249 9.32918 Z29 -1.44473 0.00003 0.00000 0.00640 0.00634 -1.43839 X30 2.85789 -0.00002 0.00000 0.00340 0.00338 2.86127 Y30 8.89927 0.00000 0.00000 -0.00227 -0.00237 8.89690 Z30 1.84567 -0.00004 0.00000 0.00607 0.00598 1.85165 X31 0.76077 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-0.00140 9.76589 Y37 5.23775 0.00004 0.00000 0.00002 -0.00001 5.23774 Z37 -0.78657 0.00000 0.00000 -0.01966 -0.01966 -0.80623 X38 11.20780 0.00000 0.00000 -0.00284 -0.00278 11.20502 Y38 1.47901 0.00003 0.00000 -0.00067 -0.00069 1.47832 Z38 -1.11653 0.00001 0.00000 -0.01908 -0.01915 -1.13568 X39 10.55784 0.00001 0.00000 -0.00346 -0.00339 10.55445 Y39 -1.09371 -0.00003 0.00000 -0.00089 -0.00090 -1.09461 Z39 -1.25549 0.00001 0.00000 -0.01385 -0.01402 -1.26950 X40 12.08002 -0.00001 0.00000 -0.00435 -0.00428 12.07574 Y40 -2.43353 0.00000 0.00000 -0.00135 -0.00135 -2.43488 Z40 -1.52372 0.00000 0.00000 -0.01655 -0.01671 -1.54043 X41 8.10629 -0.00001 0.00000 -0.00315 -0.00309 8.10320 Y41 -1.97498 -0.00003 0.00000 -0.00049 -0.00051 -1.97548 Z41 -1.08692 0.00001 0.00000 -0.00580 -0.00606 -1.09298 X42 6.13943 0.00001 0.00000 -0.00189 -0.00184 6.13758 Y42 -0.14858 -0.00003 0.00000 0.00018 0.00016 -0.14842 Z42 -0.71965 0.00000 0.00000 -0.00302 -0.00329 -0.72293 X43 -0.20731 0.00000 0.00000 -0.00034 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Y49 0.89564 0.00000 0.00000 -0.00106 -0.00097 0.89466 Z49 -3.62946 -0.00001 0.00000 -0.00637 -0.00697 -3.63643 X50 -5.95611 0.00001 0.00000 0.00902 0.00916 -5.94695 Y50 -1.71371 -0.00001 0.00000 0.00001 0.00010 -1.71360 Z50 -3.87945 -0.00001 0.00000 -0.00705 -0.00772 -3.88717 X51 -8.85976 0.00001 0.00000 -0.00019 -0.00008 -8.85984 Y51 1.68945 -0.00001 0.00000 -0.00631 -0.00625 1.68320 Z51 -2.85578 -0.00002 0.00000 -0.01186 -0.01251 -2.86829 X52 -7.85729 0.00000 0.00000 0.01150 0.01162 -7.84567 Y52 -3.45014 -0.00001 0.00000 -0.00413 -0.00405 -3.45419 Z52 -3.43755 0.00000 0.00000 -0.01246 -0.01324 -3.45079 X53 -4.07894 0.00000 0.00000 0.01162 0.01178 -4.06716 Y53 -2.36495 0.00000 0.00000 0.00420 0.00430 -2.36065 Z53 -4.37436 0.00000 0.00000 -0.00274 -0.00338 -4.37774 X54 -10.76214 0.00000 0.00000 0.00228 0.00238 -10.75977 Y54 -0.05492 0.00000 0.00000 -0.01043 -0.01037 -0.06529 Z54 -2.47182 -0.00001 0.00000 -0.01784 -0.01861 -2.49043 X55 -9.22354 0.00000 0.00000 -0.00481 -0.00470 -9.22824 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-4.72778 -0.00005 0.00000 0.00211 0.00203 -4.72575 Z67 1.41300 0.00000 0.00000 0.00667 0.00621 1.41921 X68 5.72126 0.00000 0.00000 0.00023 0.00022 5.72148 Y68 -7.76060 0.00006 0.00000 0.00183 0.00176 -7.75884 Z68 0.86929 0.00001 0.00000 0.00542 0.00491 0.87420 X69 7.41934 -0.00004 0.00000 0.00571 0.00565 7.42498 Y69 -5.52700 0.00000 0.00000 0.00256 0.00243 -5.52457 Z69 2.69838 -0.00007 0.00000 -0.00100 -0.00139 2.69699 X70 -0.40656 0.00001 0.00000 0.00077 0.00081 -0.40575 Y70 -6.90005 -0.00001 0.00000 -0.00446 -0.00447 -6.90452 Z70 -0.82754 0.00000 0.00000 0.01069 0.01003 -0.81752 X71 -1.80948 0.00001 0.00000 0.00151 0.00160 -1.80788 Y71 -7.02587 0.00001 0.00000 -0.00878 -0.00874 -7.03461 Z71 -2.34341 0.00002 0.00000 0.01040 0.00969 -2.33372 X72 0.62114 0.00000 0.00000 -0.00009 -0.00004 0.62111 Y72 -5.13080 -0.00002 0.00000 -0.00439 -0.00440 -5.13520 Z72 -1.01712 0.00000 0.00000 0.00688 0.00630 -1.01082 X73 0.93830 -0.00001 0.00000 0.00178 0.00183 0.94012 Y73 -8.45229 0.00002 0.00000 -0.00423 -0.00423 -8.45653 Z73 -1.06811 0.00001 0.00000 0.01513 0.01446 -1.05365 X74 0.24650 0.00000 0.00000 -0.00102 -0.00112 0.24538 Y74 -6.96461 0.00001 0.00000 0.00861 0.00845 -6.95616 Z74 3.92121 0.00000 0.00000 0.01087 0.01023 3.93144 X75 1.18263 -0.00002 0.00000 -0.00156 -0.00166 1.18097 Y75 -5.13107 -0.00004 0.00000 0.00887 0.00871 -5.12236 Z75 3.95428 0.00000 0.00000 0.00561 0.00505 3.95933 X76 -0.68077 0.00000 0.00000 -0.00148 -0.00164 -0.68241 Y76 -7.26593 0.00001 0.00000 0.01377 0.01356 -7.25237 Z76 5.74498 -0.00002 0.00000 0.01147 0.01078 5.75576 X77 1.68861 -0.00001 0.00000 -0.00057 -0.00067 1.68795 Y77 -8.42629 0.00001 0.00000 0.00828 0.00813 -8.41816 Z77 3.67938 0.00000 0.00000 0.01563 0.01498 3.69436 X78 9.84414 0.00002 0.00000 -0.00572 -0.00565 9.83849 Y78 -6.40656 -0.00001 0.00000 -0.00127 -0.00127 -6.40783 Z78 -1.77606 0.00001 0.00000 -0.00537 -0.00571 -1.78177 X79 10.84885 -0.00002 0.00000 -0.00965 -0.00953 10.83932 Y79 -5.87766 -0.00001 0.00000 -0.00289 -0.00283 -5.88050 Z79 -3.50392 0.00006 0.00000 -0.00794 -0.00824 -3.51216 X80 11.16022 -0.00003 0.00000 -0.00197 -0.00195 11.15827 Y80 -6.28453 0.00000 0.00000 -0.00031 -0.00035 -6.28488 Z80 -0.18607 -0.00005 0.00000 -0.00876 -0.00906 -0.19513 X81 9.27749 0.00001 0.00000 -0.00668 -0.00661 9.27088 Y81 -8.38462 0.00007 0.00000 -0.00106 -0.00105 -8.38567 Z81 -1.96560 0.00001 0.00000 -0.00251 -0.00293 -1.96853 X82 -2.95586 0.00000 0.00000 0.00154 0.00149 -2.95437 Y82 -9.73176 0.00000 0.00000 0.00113 0.00104 -9.73072 Z82 1.89164 0.00000 0.00000 0.01763 0.01680 1.90844 X83 -1.50960 -0.00001 0.00000 0.00295 0.00291 -1.50669 Y83 -11.17658 0.00002 0.00000 0.00128 0.00119 -11.17538 Z83 1.59353 0.00001 0.00000 0.02393 0.02311 1.61664 X84 -3.82605 0.00000 0.00000 -0.00029 -0.00039 -3.82644 Y84 -10.09846 0.00000 0.00000 0.00657 0.00643 -10.09203 Z84 3.73001 -0.00001 0.00000 0.01786 0.01700 3.74701 X85 -4.39277 0.00002 0.00000 0.00337 0.00337 -4.38940 Y85 -9.96804 0.00000 0.00000 -0.00481 -0.00485 -9.97289 Z85 0.42348 0.00002 0.00000 0.01684 0.01597 0.43945 X86 -2.21609 0.00000 0.00000 0.00690 0.00712 -2.20897 Y86 0.71570 0.00002 0.00000 0.00993 0.01010 0.72580 Z86 -6.70053 0.00003 0.00000 -0.00050 -0.00098 -6.70151 X87 -1.08538 -0.00002 0.00000 0.00407 0.00427 -1.08110 Y87 3.85262 -0.00003 0.00000 0.00845 0.00859 3.86121 Z87 -5.84787 -0.00001 0.00000 0.00812 0.00776 -5.84011 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.025569 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-1.031864D-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 0.392610 0.483368 -0.189227 2 17 0 1.514104 1.329368 3.361852 3 8 0 -0.278796 -0.971331 0.742658 4 8 0 2.017355 -0.482445 -0.221123 5 7 0 -1.028128 1.574089 0.567076 6 7 0 1.324436 2.159786 -0.200650 7 6 0 -1.534486 -1.264475 0.983522 8 6 0 -1.927748 -2.629090 1.122128 9 6 0 -3.249422 -2.876943 1.445081 10 1 0 -3.580693 -3.901899 1.549587 11 6 0 -4.201555 -1.866633 1.656371 12 6 0 -3.826734 -0.558330 1.525769 13 1 0 -4.537956 0.246126 1.674739 14 6 0 -2.504279 -0.244524 1.159410 15 6 0 -2.135244 1.125565 1.066268 16 1 0 -2.850158 1.841416 1.466192 17 6 0 -0.659732 2.985947 0.803159 18 1 0 -0.172531 2.990864 1.786569 19 6 0 -1.785765 4.014143 0.791220 20 1 0 -2.515712 3.809264 1.576298 21 1 0 -2.315522 3.977897 -0.167351 22 6 0 -1.200816 5.412606 1.012920 23 1 0 -0.785112 5.468435 2.025563 24 1 0 -2.002191 6.152741 0.957008 25 6 0 -0.107177 5.738955 -0.001979 26 1 0 0.318726 6.723287 0.204676 27 1 0 -0.543731 5.785804 -1.006444 28 6 0 1.009086 4.690493 0.011177 29 1 0 1.740639 4.932293 -0.763347 30 1 0 1.526253 4.704943 0.977963 31 6 0 0.410107 3.311198 -0.225566 32 1 0 -0.056273 3.306598 -1.219269 33 6 0 2.605915 2.315094 -0.273121 34 1 0 2.989541 3.332537 -0.291989 35 6 0 3.592890 1.290917 -0.359247 36 6 0 4.940820 1.699538 -0.461502 37 1 0 5.173914 2.758676 -0.430672 38 6 0 5.930292 0.767270 -0.604679 39 6 0 5.582521 -0.593427 -0.674530 40 1 0 6.385635 -1.304772 -0.818235 41 6 0 4.284280 -1.056237 -0.579787 42 6 0 3.246737 -0.086673 -0.383562 43 8 0 -0.110982 0.347270 -1.695729 44 1 0 6.968688 1.064051 -0.682687 45 1 0 -5.219014 -2.130559 1.915360 46 6 0 -2.392944 1.456517 -2.162366 47 6 0 -1.191238 1.195918 -2.825940 48 1 0 -2.584757 2.466845 -1.815822 49 6 0 -3.405564 0.481367 -1.919943 50 6 0 -3.151617 -0.899579 -2.052166 51 6 0 -4.688043 0.902088 -1.512576 52 6 0 -4.158505 -1.818000 -1.819936 53 1 0 -2.157968 -1.244623 -2.312439 54 6 0 -5.695608 -0.020532 -1.311310 55 1 0 -4.880199 1.961061 -1.378231 56 6 0 -5.431587 -1.381520 -1.463371 57 1 0 -3.951541 -2.877716 -1.903999 58 1 0 -6.684318 0.310930 -1.018458 59 1 0 -6.218761 -2.105268 -1.287725 60 6 0 3.944820 -2.545594 -0.716000 61 6 0 -0.912039 -3.762475 0.945156 62 6 0 3.018823 -2.744505 -1.932041 63 1 0 2.743878 -3.800076 -2.021807 64 1 0 2.104194 -2.160902 -1.836472 65 1 0 3.530928 -2.446334 -2.852215 66 6 0 3.258467 -3.049995 0.564430 67 1 0 2.336452 -2.506041 0.751975 68 1 0 3.017080 -4.112949 0.463776 69 1 0 3.922342 -2.932436 1.427006 70 6 0 -0.224915 -3.653103 -0.428913 71 1 0 -0.967745 -3.720464 -1.230588 72 1 0 0.320751 -2.718246 -0.532126 73 1 0 0.485105 -4.476250 -0.554070 74 6 0 0.121711 -3.680067 2.083846 75 1 0 0.619273 -2.710911 2.097708 76 1 0 -0.368827 -3.835102 3.049729 77 1 0 0.883021 -4.455717 1.958124 78 6 0 5.196315 -3.404228 -0.943905 79 1 0 5.725854 -3.126962 -1.860175 80 1 0 5.895587 -3.340519 -0.104915 81 1 0 4.893217 -4.450140 -1.041964 82 6 0 -1.576139 -5.144543 1.015483 83 1 0 -0.812125 -5.911033 0.860794 84 1 0 -2.037272 -5.334094 1.988899 85 1 0 -2.336503 -5.271152 0.238836 86 1 0 -1.171572 0.385560 -3.543766 87 1 0 -0.570150 2.043458 -3.089254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961292 0.0744392 0.0531191 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 6725.4890768810 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 = 6725.3803205205 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= 1.46D-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 0.000130 -0.000005 0.000568 Ang= 0.07 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= 75631323. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 4279 2456. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 5.08D-15 for 5018 2776. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471845 A.U. after 15 cycles NFock= 15 Conv=0.89D-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 -0.000000699 0.000004966 -0.000001124 2 17 -0.000011719 0.000004957 0.000004805 3 8 -0.000007069 0.000003016 0.000000786 4 8 0.000019402 0.000011604 -0.000000469 5 7 -0.000019918 -0.000004471 -0.000004868 6 7 0.000010940 0.000003690 -0.000002169 7 6 -0.000002562 0.000001468 -0.000001322 8 6 -0.000009564 -0.000008005 0.000002767 9 6 0.000002671 0.000007227 -0.000004231 10 1 -0.000001686 0.000001459 -0.000000248 11 6 0.000007059 -0.000013793 -0.000007348 12 6 0.000003072 0.000001302 -0.000010036 13 1 0.000005907 -0.000007046 0.000000118 14 6 -0.000001423 -0.000002848 -0.000005036 15 6 0.000009649 0.000004092 -0.000008602 16 1 0.000000339 -0.000001117 -0.000002730 17 6 -0.000006444 0.000000234 0.000000023 18 1 -0.000005138 0.000001414 -0.000007847 19 6 -0.000006758 -0.000001479 -0.000009069 20 1 -0.000000282 -0.000001918 -0.000006641 21 1 0.000003251 0.000003029 0.000008749 22 6 -0.000006199 0.000001550 -0.000005157 23 1 -0.000005689 0.000000048 -0.000009945 24 1 0.000003381 -0.000005996 -0.000003078 25 6 -0.000004795 -0.000001944 -0.000007208 26 1 -0.000002055 -0.000001279 -0.000003279 27 1 0.000000657 -0.000000936 0.000003079 28 6 -0.000002602 0.000001870 -0.000001505 29 1 -0.000002651 0.000000298 0.000001993 30 1 -0.000004455 0.000000587 -0.000007060 31 6 -0.000001947 0.000001103 -0.000003045 32 1 0.000003162 0.000001084 0.000003389 33 6 -0.000009535 0.000002338 0.000001345 34 1 -0.000005717 0.000002728 0.000001799 35 6 0.000005114 0.000004016 0.000005616 36 6 -0.000014172 0.000002047 0.000008203 37 1 -0.000004824 -0.000003028 0.000002653 38 6 -0.000000414 0.000000134 0.000009515 39 6 -0.000010090 0.000002531 0.000010852 40 1 -0.000001535 0.000002542 0.000004975 41 6 0.000013029 0.000009305 0.000006689 42 6 -0.000003744 0.000002985 0.000006645 43 8 0.000006741 -0.000002256 0.000003832 44 1 -0.000014726 -0.000002772 0.000005703 45 1 0.000008003 -0.000001320 -0.000005133 46 6 -0.000000085 -0.000009792 -0.000007274 47 6 -0.000004875 0.000000525 -0.000007723 48 1 0.000000033 -0.000014501 -0.000009558 49 6 -0.000006159 -0.000001910 -0.000003658 50 6 -0.000004589 -0.000011591 -0.000001675 51 6 0.000003229 -0.000016599 -0.000012837 52 6 0.000001142 0.000007229 -0.000002063 53 1 -0.000013492 -0.000001216 0.000004085 54 6 0.000011928 0.000000279 -0.000012303 55 1 0.000001729 -0.000009495 -0.000005836 56 6 0.000014707 -0.000006671 -0.000012290 57 1 0.000000903 0.000004805 -0.000001527 58 1 0.000016074 -0.000006220 -0.000009339 59 1 0.000013351 0.000006067 -0.000006344 60 6 0.000001596 0.000001507 0.000010031 61 6 0.000000201 -0.000000092 0.000004869 62 6 0.000010651 -0.000000111 0.000007811 63 1 0.000005969 0.000005132 0.000005307 64 1 0.000003824 0.000005338 0.000004497 65 1 -0.000001752 -0.000002046 0.000010562 66 6 0.000005830 0.000007855 0.000008554 67 1 0.000010000 -0.000003540 0.000001947 68 1 0.000002596 0.000003784 0.000004584 69 1 -0.000006360 0.000000528 -0.000006275 70 6 0.000006004 -0.000002589 0.000004621 71 1 0.000005247 0.000002216 0.000008809 72 1 -0.000001659 -0.000006672 0.000001453 73 1 -0.000003414 0.000008402 0.000003854 74 6 -0.000000030 0.000005826 0.000000815 75 1 -0.000008299 -0.000023307 0.000001686 76 1 0.000001625 0.000003022 -0.000011161 77 1 -0.000005757 0.000010264 0.000003173 78 6 0.000006621 0.000004020 0.000014024 79 1 -0.000003050 -0.000000717 0.000011297 80 1 -0.000004043 0.000001562 -0.000001576 81 1 0.000003622 0.000002850 0.000006230 82 6 -0.000000930 -0.000002286 0.000001525 83 1 -0.000009000 0.000016124 0.000004094 84 1 0.000002284 0.000002788 -0.000013786 85 1 0.000012724 0.000000210 0.000015332 86 1 0.000003947 0.000007061 0.000007002 87 1 -0.000006310 -0.000011457 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023307 RMS 0.000006730 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 --- -0.24540 0.00009 0.00010 0.00015 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48347 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08332 0.07609 -0.06982 RFO step: Lambda0=2.546536731D-10 Lambda=-1.01621232D-07. Linear search not attempted -- option 19 set. TrRot= 0.000030 -0.000001 0.000066 0.000003 -0.000001 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74105 0.00000 0.00000 0.00011 0.00013 0.74118 Y1 0.91498 0.00000 0.00000 0.00028 0.00028 0.91526 Z1 -0.35975 0.00000 0.00000 0.00026 0.00033 -0.35942 X2 2.85062 -0.00001 0.00000 -0.00020 -0.00019 2.85043 Y2 2.51574 0.00000 0.00000 -0.00066 -0.00064 2.51509 Z2 6.35340 0.00000 0.00000 0.00065 0.00072 6.35412 X3 -0.52226 -0.00001 0.00000 -0.00003 0.00001 -0.52225 Y3 -1.83807 0.00000 0.00000 0.00032 0.00031 -1.83775 Z3 1.39883 0.00000 0.00000 0.00033 0.00039 1.39922 X4 3.81603 0.00002 0.00000 0.00012 0.00015 3.81618 Y4 -0.90234 0.00001 0.00000 0.00035 0.00037 -0.90197 Z4 -0.41831 0.00000 0.00000 0.00050 0.00057 -0.41774 X5 -1.95017 -0.00002 0.00000 0.00007 0.00009 -1.95009 Y5 2.96865 0.00000 0.00000 0.00042 0.00041 2.96905 Z5 1.06818 0.00000 0.00000 0.00002 0.00008 1.06827 X6 2.49395 0.00001 0.00000 0.00010 0.00011 2.49406 Y6 4.08740 0.00000 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0.00000 0.00000 -0.00007 -0.00001 11.15826 Y80 -6.28488 0.00000 0.00000 0.00016 0.00022 -6.28466 Z80 -0.19513 0.00000 0.00000 -0.00028 -0.00020 -0.19533 X81 9.27088 0.00000 0.00000 -0.00046 -0.00038 9.27050 Y81 -8.38567 0.00000 0.00000 0.00017 0.00022 -8.38545 Z81 -1.96853 0.00001 0.00000 0.00017 0.00024 -1.96829 X82 -2.95437 0.00000 0.00000 -0.00163 -0.00155 -2.95593 Y82 -9.73072 0.00000 0.00000 0.00055 0.00054 -9.73019 Z82 1.90844 0.00000 0.00000 -0.00241 -0.00235 1.90609 X83 -1.50669 -0.00001 0.00000 -0.00204 -0.00195 -1.50864 Y83 -11.17538 0.00002 0.00000 0.00040 0.00039 -11.17499 Z83 1.61664 0.00000 0.00000 -0.00319 -0.00312 1.61351 X84 -3.82644 0.00000 0.00000 -0.00174 -0.00166 -3.82809 Y84 -10.09203 0.00000 0.00000 -0.00022 -0.00024 -10.09228 Z84 3.74701 -0.00001 0.00000 -0.00267 -0.00261 3.74440 X85 -4.38940 0.00001 0.00000 -0.00169 -0.00160 -4.39100 Y85 -9.97289 0.00000 0.00000 0.00173 0.00171 -9.97118 Z85 0.43945 0.00002 0.00000 -0.00246 -0.00240 0.43705 X86 -2.20897 0.00000 0.00000 0.00050 0.00053 -2.20843 Y86 0.72580 0.00001 0.00000 -0.00104 -0.00105 0.72475 Z86 -6.70151 0.00001 0.00000 0.00024 0.00030 -6.70121 X87 -1.08110 -0.00001 0.00000 -0.00019 -0.00017 -1.08127 Y87 3.86121 -0.00001 0.00000 -0.00069 -0.00070 3.86051 Z87 -5.84011 0.00000 0.00000 -0.00032 -0.00026 -5.84036 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003124 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-6.364307D-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 0.392832 0.483366 -0.189137 2 17 0 1.514335 1.328696 3.362136 3 8 0 -0.279187 -0.971020 0.742847 4 8 0 2.017246 -0.482979 -0.220794 5 7 0 -1.027569 1.574705 0.566924 6 7 0 1.325242 2.159462 -0.200767 7 6 0 -1.534999 -1.263652 0.983674 8 6 0 -1.928902 -2.628094 1.122168 9 6 0 -3.250621 -2.875350 1.445318 10 1 0 -3.582388 -3.900146 1.549787 11 6 0 -4.202233 -1.864638 1.656820 12 6 0 -3.826858 -0.556504 1.526148 13 1 0 -4.537681 0.248259 1.675273 14 6 0 -2.504331 -0.243280 1.159614 15 6 0 -2.134765 1.126651 1.066318 16 1 0 -2.849335 1.842812 1.466294 17 6 0 -0.658621 2.986438 0.802894 18 1 0 -0.171401 2.991246 1.786287 19 6 0 -1.784244 4.015064 0.790924 20 1 0 -2.514236 3.810513 1.576040 21 1 0 -2.314050 3.978959 -0.167609 22 6 0 -1.198718 5.413299 1.012508 23 1 0 -0.782915 5.469014 2.025105 24 1 0 -1.999791 6.153746 0.956623 25 6 0 -0.105030 5.739157 -0.002487 26 1 0 0.321262 6.723343 0.204052 27 1 0 -0.541634 5.786085 -1.006917 28 6 0 1.010832 4.690286 0.010689 29 1 0 1.742422 4.931733 -0.763904 30 1 0 1.528074 4.704647 0.977427 31 6 0 0.411331 3.311190 -0.225865 32 1 0 -0.055043 3.306618 -1.219563 33 6 0 2.606764 2.314325 -0.273242 34 1 0 2.990716 3.331641 -0.292246 35 6 0 3.593371 1.289793 -0.359223 36 6 0 4.941422 1.697899 -0.461586 37 1 0 5.174895 2.756950 -0.430898 38 6 0 5.930535 0.765246 -0.604709 39 6 0 5.582287 -0.595329 -0.674405 40 1 0 6.385129 -1.306979 -0.818101 41 6 0 4.283903 -1.057638 -0.579532 42 6 0 3.246740 -0.087669 -0.383350 43 8 0 -0.110645 0.347165 -1.695660 44 1 0 6.969016 1.061635 -0.682805 45 1 0 -5.219749 -2.128126 1.915972 46 6 0 -2.392378 1.456698 -2.162727 47 6 0 -1.190672 1.195742 -2.826131 48 1 0 -2.584089 2.467153 -1.816539 49 6 0 -3.405126 0.481779 -1.920072 50 6 0 -3.151343 -0.899247 -2.051686 51 6 0 -4.687602 0.902838 -1.513117 52 6 0 -4.158380 -1.817424 -1.819280 53 1 0 -2.157707 -1.244549 -2.311599 54 6 0 -5.695305 -0.019548 -1.311680 55 1 0 -4.879640 1.961883 -1.379249 56 6 0 -5.431444 -1.380624 -1.463146 57 1 0 -3.951540 -2.877192 -1.902865 58 1 0 -6.684008 0.312164 -1.019160 59 1 0 -6.218733 -2.104182 -1.287365 60 6 0 3.943850 -2.546865 -0.715596 61 6 0 -0.913875 -3.761984 0.944773 62 6 0 3.017662 -2.745456 -1.931523 63 1 0 2.742121 -3.800881 -2.021091 64 1 0 2.103387 -2.161298 -1.835973 65 1 0 3.529862 -2.447725 -2.851772 66 6 0 3.257444 -3.050915 0.564928 67 1 0 2.335680 -2.506588 0.752574 68 1 0 3.015618 -4.113774 0.464359 69 1 0 3.921472 -2.933590 1.427396 70 6 0 -0.226562 -3.652436 -0.429162 71 1 0 -0.969381 -3.718731 -1.230908 72 1 0 0.319872 -2.717990 -0.531827 73 1 0 0.482783 -4.476076 -0.554710 74 6 0 0.119843 -3.680764 2.083513 75 1 0 0.618016 -2.711974 2.097847 76 1 0 -0.370838 -3.835928 3.049276 77 1 0 0.880682 -4.456799 1.957469 78 6 0 5.194964 -3.406020 -0.943570 79 1 0 5.724474 -3.129060 -1.859937 80 1 0 5.894372 -3.342502 -0.104695 81 1 0 4.891443 -4.451822 -1.041474 82 6 0 -1.578848 -5.143636 1.014430 83 1 0 -0.815311 -5.910484 0.859404 84 1 0 -2.040135 -5.333377 1.987706 85 1 0 -2.339256 -5.269400 0.237739 86 1 0 -1.171065 0.385207 -3.543734 87 1 0 -0.569443 2.043104 -3.089599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961299 0.0744422 0.0531208 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 6725.5570980224 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 = 6725.4483385060 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= 1.46D-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 0.000032 0.000018 0.000173 Ang= 0.02 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= 75540972. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 5003. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 2195 625. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 5003. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 4729 1256. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471802 A.U. after 8 cycles NFock= 8 Conv=0.84D-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 0.000000112 0.000001111 -0.000000963 2 17 -0.000012056 0.000006523 0.000004085 3 8 -0.000000202 -0.000003153 0.000001705 4 8 0.000001462 0.000004155 0.000004703 5 7 -0.000002581 -0.000000950 -0.000006918 6 7 -0.000000210 0.000000174 -0.000000014 7 6 -0.000001196 -0.000000136 -0.000001170 8 6 0.000000313 0.000000940 -0.000001889 9 6 -0.000000348 -0.000002058 -0.000002870 10 1 -0.000000314 0.000000315 -0.000001039 11 6 -0.000002125 -0.000000823 -0.000005193 12 6 -0.000002555 -0.000002505 -0.000005723 13 1 -0.000002166 -0.000000233 -0.000003744 14 6 -0.000001409 -0.000000855 -0.000004145 15 6 -0.000003739 -0.000001179 -0.000004097 16 1 -0.000002012 -0.000000172 -0.000002590 17 6 -0.000004205 0.000000342 -0.000003754 18 1 -0.000002373 0.000000975 -0.000001890 19 6 -0.000005427 -0.000000091 -0.000006950 20 1 -0.000002500 -0.000000243 -0.000003630 21 1 -0.000000828 0.000000424 -0.000000963 22 6 -0.000006385 0.000000074 -0.000006784 23 1 -0.000003726 0.000000449 -0.000003514 24 1 -0.000002176 -0.000000731 -0.000003803 25 6 -0.000005448 -0.000000015 -0.000005676 26 1 -0.000002621 0.000000208 -0.000002473 27 1 -0.000001125 -0.000000606 -0.000002183 28 6 -0.000003676 0.000000282 -0.000002778 29 1 -0.000001324 0.000000313 -0.000000642 30 1 -0.000002409 0.000000787 -0.000001405 31 6 -0.000002652 0.000000618 -0.000002275 32 1 0.000000568 0.000000301 -0.000001405 33 6 -0.000002348 0.000002491 0.000002065 34 1 -0.000002318 0.000001540 0.000001388 35 6 -0.000000091 0.000002627 0.000004960 36 6 -0.000002199 0.000003883 0.000007255 37 1 -0.000000986 0.000001249 0.000002566 38 6 0.000000121 0.000003986 0.000009717 39 6 0.000001103 0.000004030 0.000010211 40 1 0.000001145 0.000002434 0.000005020 41 6 0.000001879 0.000003830 0.000008540 42 6 0.000001148 0.000002614 0.000005418 43 8 0.000002482 -0.000001211 0.000002976 44 1 -0.000000992 0.000001876 0.000004642 45 1 -0.000001505 -0.000001044 -0.000002645 46 6 0.000003288 -0.000004457 -0.000006313 47 6 0.000001229 -0.000002537 -0.000003369 48 1 0.000000162 -0.000003006 -0.000004085 49 6 -0.000000072 -0.000004441 -0.000005429 50 6 0.000005015 -0.000004849 -0.000004460 51 6 0.000003910 -0.000005596 -0.000009563 52 6 0.000001953 -0.000003950 -0.000006072 53 1 -0.000001906 0.000000134 -0.000001032 54 6 0.000001836 -0.000006458 -0.000009590 55 1 0.000000644 -0.000002630 -0.000004461 56 6 0.000005302 -0.000006015 -0.000008869 57 1 0.000001738 -0.000001603 -0.000001330 58 1 0.000002602 -0.000003449 -0.000005404 59 1 0.000001946 -0.000002594 -0.000003681 60 6 0.000002976 0.000002537 0.000009327 61 6 0.000000621 -0.000000148 0.000000518 62 6 0.000005815 0.000000273 0.000007497 63 1 0.000003177 0.000001060 0.000003609 64 1 0.000002263 0.000001603 0.000002812 65 1 0.000002258 0.000000003 0.000004145 66 6 0.000001836 0.000004101 0.000008684 67 1 0.000002035 -0.000000688 0.000002756 68 1 0.000001171 0.000001545 0.000003834 69 1 -0.000000727 0.000001759 0.000002761 70 6 0.000003205 0.000000226 0.000005309 71 1 0.000000054 -0.000003632 -0.000003099 72 1 0.000002651 0.000003215 0.000000800 73 1 0.000002852 -0.000003541 0.000001633 74 6 -0.000000594 0.000000423 0.000005789 75 1 0.000001823 0.000010669 0.000000090 76 1 -0.000000982 0.000000770 0.000003506 77 1 0.000001536 -0.000000909 0.000002376 78 6 0.000004531 0.000003577 0.000012353 79 1 0.000001583 0.000001004 0.000006000 80 1 0.000000495 0.000001880 0.000004613 81 1 0.000002351 0.000001555 0.000005316 82 6 0.000003719 -0.000001878 0.000002330 83 1 0.000002940 -0.000002831 0.000001553 84 1 -0.000000177 -0.000000045 0.000002993 85 1 -0.000001234 -0.000001437 -0.000003345 86 1 0.000002292 -0.000001654 -0.000001362 87 1 0.000001777 -0.000000534 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012353 RMS 0.000003577 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 1 2 4 ITU= 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11236 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36646 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30924 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08332 0.07609 -0.06983 RFO step: Lambda0=4.195750691D-11 Lambda=-2.65916762D-08. Linear search not attempted -- option 19 set. TrRot= -0.000034 -0.000026 -0.000064 -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 0.74118 0.00000 0.00000 -0.00007 -0.00010 0.74109 Y1 0.91526 0.00000 0.00000 -0.00006 -0.00009 0.91517 Z1 -0.35942 0.00000 0.00000 -0.00025 -0.00030 -0.35973 X2 2.85043 -0.00001 0.00000 -0.00041 -0.00049 2.84994 Y2 2.51509 0.00001 0.00000 -0.00119 -0.00123 2.51387 Z2 6.35412 0.00000 0.00000 0.00043 0.00038 6.35450 X3 -0.52225 0.00000 0.00000 -0.00011 -0.00016 -0.52242 Y3 -1.83775 0.00000 0.00000 -0.00017 -0.00020 -1.83795 Z3 1.39922 0.00000 0.00000 -0.00047 -0.00054 1.39868 X4 3.81618 0.00000 0.00000 -0.00004 -0.00007 3.81611 Y4 -0.90197 0.00000 0.00000 -0.00004 -0.00008 -0.90205 Z4 -0.41774 0.00000 0.00000 -0.00019 -0.00023 -0.41797 X5 -1.95009 0.00000 0.00000 -0.00012 -0.00015 -1.95024 Y5 2.96905 0.00000 0.00000 -0.00016 -0.00019 2.96887 Z5 1.06827 -0.00001 0.00000 -0.00029 -0.00037 1.06790 X6 2.49406 0.00000 0.00000 -0.00004 -0.00006 2.49400 Y6 4.08770 0.00000 0.00000 -0.00008 -0.00011 4.08759 Z6 -0.37822 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X80 11.15826 0.00000 0.00000 0.00006 0.00001 11.15827 Y80 -6.28466 0.00000 0.00000 -0.00015 -0.00021 -6.28487 Z80 -0.19533 0.00000 0.00000 -0.00119 -0.00117 -0.19650 X81 9.27050 0.00000 0.00000 -0.00014 -0.00018 9.27032 Y81 -8.38545 0.00000 0.00000 0.00009 0.00004 -8.38541 Z81 -1.96829 0.00001 0.00000 -0.00125 -0.00124 -1.96953 X82 -2.95593 0.00000 0.00000 0.00117 0.00110 -2.95483 Y82 -9.73019 0.00000 0.00000 -0.00025 -0.00027 -9.73046 Z82 1.90609 0.00000 0.00000 0.00310 0.00301 1.90910 X83 -1.50864 0.00000 0.00000 0.00153 0.00145 -1.50719 Y83 -11.17499 0.00000 0.00000 -0.00015 -0.00017 -11.17516 Z83 1.61351 0.00000 0.00000 0.00418 0.00411 1.61762 X84 -3.82809 0.00000 0.00000 0.00114 0.00105 -3.82705 Y84 -10.09228 0.00000 0.00000 0.00084 0.00082 -10.09145 Z84 3.74440 0.00000 0.00000 0.00332 0.00322 3.74763 X85 -4.39100 0.00000 0.00000 0.00131 0.00125 -4.38975 Y85 -9.97118 0.00000 0.00000 -0.00161 -0.00162 -9.97280 Z85 0.43705 0.00000 0.00000 0.00315 0.00305 0.44010 X86 -2.20843 0.00000 0.00000 0.00009 0.00011 -2.20832 Y86 0.72475 0.00000 0.00000 0.00030 0.00028 0.72503 Z86 -6.70121 0.00000 0.00000 -0.00035 -0.00043 -6.70164 X87 -1.08127 0.00000 0.00000 0.00019 0.00021 -1.08106 Y87 3.86051 0.00000 0.00000 0.00020 0.00017 3.86068 Z87 -5.84036 0.00000 0.00000 -0.00011 -0.00018 -5.84055 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004106 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-2.784709D-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 0.392739 0.483418 -0.189232 2 17 0 1.514033 1.328146 3.362406 3 8 0 -0.279075 -0.971164 0.742582 4 8 0 2.017303 -0.482686 -0.220947 5 7 0 -1.027822 1.574467 0.566892 6 7 0 1.324929 2.159636 -0.200663 7 6 0 -1.534824 -1.263992 0.983477 8 6 0 -1.928412 -2.628502 1.122237 9 6 0 -3.250131 -2.876009 1.445202 10 1 0 -3.581675 -3.900862 1.549819 11 6 0 -4.202003 -1.865468 1.656402 12 6 0 -3.826876 -0.557269 1.525684 13 1 0 -4.537877 0.247361 1.674686 14 6 0 -2.504370 -0.243798 1.159270 15 6 0 -2.135026 1.126202 1.066086 16 1 0 -2.849763 1.842220 1.466022 17 6 0 -0.659037 2.986203 0.803114 18 1 0 -0.171794 2.990871 1.786499 19 6 0 -1.784763 4.014716 0.791397 20 1 0 -2.514693 3.809936 1.576511 21 1 0 -2.314619 3.978756 -0.167112 22 6 0 -1.199364 5.412966 1.013223 23 1 0 -0.783514 5.468526 2.025808 24 1 0 -2.000511 6.153344 0.957523 25 6 0 -0.105762 5.739128 -0.001765 26 1 0 0.320425 6.723328 0.204924 27 1 0 -0.542417 5.786179 -1.006166 28 6 0 1.010219 4.690383 0.011182 29 1 0 1.741751 4.932050 -0.763398 30 1 0 1.527499 4.704637 0.977901 31 6 0 0.410875 3.311258 -0.225593 32 1 0 -0.055485 3.306793 -1.219297 33 6 0 2.606431 2.314689 -0.273092 34 1 0 2.990233 3.332063 -0.291938 35 6 0 3.593178 1.290307 -0.359210 36 6 0 4.941169 1.698609 -0.461537 37 1 0 5.174497 2.757686 -0.430704 38 6 0 5.930403 0.766109 -0.604815 39 6 0 5.582340 -0.594500 -0.674711 40 1 0 6.385277 -1.306017 -0.818539 41 6 0 4.284024 -1.056998 -0.579869 42 6 0 3.246736 -0.087198 -0.383508 43 8 0 -0.110749 0.347296 -1.695766 44 1 0 6.968840 1.062648 -0.682888 45 1 0 -5.219503 -2.129140 1.915439 46 6 0 -2.392590 1.456622 -2.162763 47 6 0 -1.190838 1.195831 -2.826153 48 1 0 -2.584370 2.467025 -1.816467 49 6 0 -3.405313 0.481638 -1.920263 50 6 0 -3.151524 -0.899361 -2.052115 51 6 0 -4.687778 0.902616 -1.513213 52 6 0 -4.158544 -1.817585 -1.819830 53 1 0 -2.157910 -1.244609 -2.312144 54 6 0 -5.695464 -0.019812 -1.311891 55 1 0 -4.879821 1.961636 -1.379172 56 6 0 -5.431596 -1.380857 -1.463584 57 1 0 -3.951705 -2.877336 -1.903605 58 1 0 -6.684155 0.311842 -1.019288 59 1 0 -6.218871 -2.104451 -1.287896 60 6 0 3.944170 -2.546253 -0.716110 61 6 0 -0.913003 -3.762149 0.945391 62 6 0 3.017825 -2.744809 -1.931921 63 1 0 2.742386 -3.800251 -2.021563 64 1 0 2.103508 -2.160748 -1.836168 65 1 0 3.529857 -2.446921 -2.852211 66 6 0 3.258040 -3.050574 0.564451 67 1 0 2.336205 -2.506437 0.752292 68 1 0 3.016388 -4.113464 0.463800 69 1 0 3.922170 -2.933229 1.426835 70 6 0 -0.225849 -3.653115 -0.428672 71 1 0 -0.968700 -3.720285 -1.230334 72 1 0 0.320133 -2.718455 -0.531952 73 1 0 0.483885 -4.476504 -0.553761 74 6 0 0.120797 -3.679892 2.084018 75 1 0 0.618639 -2.710902 2.097721 76 1 0 -0.369746 -3.834651 3.049926 77 1 0 0.881882 -4.455759 1.958370 78 6 0 5.195373 -3.405195 -0.944396 79 1 0 5.724720 -3.128005 -1.860785 80 1 0 5.894883 -3.341729 -0.105605 81 1 0 4.891983 -4.451022 -1.042437 82 6 0 -1.577462 -5.144018 1.015902 83 1 0 -0.813635 -5.910697 0.861395 84 1 0 -2.038713 -5.333290 1.989297 85 1 0 -2.337801 -5.270572 0.239252 86 1 0 -1.171146 0.385381 -3.543849 87 1 0 -0.569694 2.043286 -3.089528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961267 0.0744385 0.0531210 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 6725.4883366711 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 = 6725.3795828821 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= 1.46D-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 -0.000029 -0.000009 -0.000069 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= 75601200. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 785. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 2759 285. Iteration 1 A^-1*A deviation from unit magnitude is 1.15D-14 for 785. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 2759 285. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471816 A.U. after 6 cycles NFock= 6 Conv=0.76D-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 -0.000000950 0.000002022 0.000000784 2 17 -0.000012059 0.000008370 0.000001442 3 8 -0.000000790 0.000002956 0.000000060 4 8 -0.000000119 -0.000000137 0.000004568 5 7 -0.000002821 0.000000705 -0.000002188 6 7 -0.000003385 0.000001508 -0.000000139 7 6 -0.000000635 -0.000000878 -0.000001801 8 6 0.000000333 -0.000001781 -0.000000578 9 6 -0.000000632 -0.000000805 -0.000002920 10 1 0.000000421 -0.000001012 -0.000001080 11 6 -0.000000635 -0.000003067 -0.000005903 12 6 -0.000002413 -0.000001614 -0.000006170 13 1 -0.000001088 -0.000001163 -0.000003304 14 6 -0.000002067 -0.000001205 -0.000003937 15 6 -0.000002371 -0.000000358 -0.000005162 16 1 -0.000001715 -0.000000480 -0.000002705 17 6 -0.000004469 0.000000404 -0.000003868 18 1 -0.000002504 0.000000407 -0.000001512 19 6 -0.000004780 -0.000000942 -0.000007189 20 1 -0.000002566 -0.000000331 -0.000003070 21 1 -0.000001197 -0.000000864 -0.000003322 22 6 -0.000006765 0.000000060 -0.000007170 23 1 -0.000003468 0.000000532 -0.000002779 24 1 -0.000002897 -0.000000501 -0.000003750 25 6 -0.000004797 -0.000000081 -0.000005617 26 1 -0.000002506 0.000000127 -0.000002377 27 1 -0.000001424 -0.000000491 -0.000002550 28 6 -0.000004630 0.000001486 -0.000002481 29 1 -0.000001303 0.000000431 -0.000000620 30 1 -0.000002565 0.000001018 -0.000000621 31 6 -0.000002841 0.000000110 -0.000002327 32 1 -0.000000917 -0.000000891 -0.000001422 33 6 -0.000001271 0.000001808 0.000002462 34 1 -0.000000158 0.000000685 0.000000478 35 6 -0.000001022 0.000002932 0.000005029 36 6 0.000000285 0.000003733 0.000006738 37 1 -0.000000398 0.000002320 0.000002588 38 6 0.000000119 0.000005542 0.000009523 39 6 0.000002034 0.000004018 0.000010185 40 1 0.000000691 0.000001848 0.000005089 41 6 0.000000788 0.000002696 0.000008541 42 6 0.000000694 0.000002185 0.000005690 43 8 0.000002772 -0.000004212 -0.000002051 44 1 0.000001046 0.000002665 0.000004394 45 1 -0.000000457 -0.000001145 -0.000002952 46 6 0.000002024 -0.000003641 -0.000005123 47 6 0.000005336 -0.000004072 -0.000002627 48 1 0.000000121 -0.000000912 -0.000002576 49 6 0.000004541 -0.000004226 -0.000006909 50 6 0.000003929 -0.000004206 -0.000004849 51 6 0.000000465 -0.000004721 -0.000008570 52 6 0.000005407 -0.000006336 -0.000005084 53 1 0.000005145 -0.000002691 -0.000001132 54 6 0.000001821 -0.000005598 -0.000009941 55 1 -0.000000065 -0.000001367 -0.000004024 56 6 0.000002490 -0.000006291 -0.000007857 57 1 0.000002625 -0.000002823 -0.000001889 58 1 -0.000001018 -0.000002177 -0.000004490 59 1 0.000000877 -0.000003134 -0.000003477 60 6 0.000003384 0.000002202 0.000009113 61 6 0.000001850 0.000000182 0.000002748 62 6 0.000005286 0.000001100 0.000007914 63 1 0.000002500 -0.000000106 0.000003346 64 1 0.000001616 0.000000029 0.000002583 65 1 0.000002825 0.000000301 0.000003305 66 6 0.000001158 0.000003382 0.000008473 67 1 0.000000138 0.000002113 0.000002379 68 1 0.000000885 0.000000952 0.000003588 69 1 -0.000000092 0.000002009 0.000003939 70 6 0.000004046 -0.000001068 0.000001488 71 1 0.000003904 0.000001411 0.000004248 72 1 -0.000000166 -0.000002870 0.000001642 73 1 0.000000789 0.000003112 0.000002280 74 6 -0.000000777 0.000004003 0.000001969 75 1 -0.000003276 -0.000008105 0.000002370 76 1 -0.000000599 0.000001504 -0.000001744 77 1 -0.000001224 0.000003017 0.000002285 78 6 0.000004077 0.000004019 0.000012311 79 1 0.000002449 0.000001527 0.000005191 80 1 0.000001111 0.000002079 0.000005437 81 1 0.000002047 0.000001138 0.000005061 82 6 0.000001271 0.000000862 0.000001726 83 1 -0.000000502 0.000003482 0.000001905 84 1 0.000000894 0.000000604 -0.000002629 85 1 0.000004472 -0.000000066 0.000004134 86 1 0.000002233 -0.000002121 -0.000001186 87 1 0.000001437 -0.000001107 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012311 RMS 0.000003511 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 1 2 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00015 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30924 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08332 0.07609 -0.06983 RFO step: Lambda0=1.039870967D-11 Lambda=-2.10367596D-08. Linear search not attempted -- option 19 set. TrRot= 0.000032 0.000023 0.000066 0.000002 0.000006 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74109 0.00000 0.00000 0.00008 0.00010 0.74119 Y1 0.91517 0.00000 0.00000 0.00004 0.00006 0.91524 Z1 -0.35973 0.00000 0.00000 0.00033 0.00039 -0.35933 X2 2.84994 -0.00001 0.00000 0.00039 0.00045 2.85039 Y2 2.51387 0.00001 0.00000 0.00115 0.00118 2.51505 Z2 6.35450 0.00000 0.00000 -0.00015 -0.00010 6.35440 X3 -0.52242 0.00000 0.00000 0.00012 0.00017 -0.52225 Y3 -1.83795 0.00000 0.00000 0.00015 0.00017 -1.83778 Z3 1.39868 0.00000 0.00000 0.00059 0.00066 1.39933 X4 3.81611 0.00000 0.00000 0.00007 0.00010 3.81621 Y4 -0.90205 0.00000 0.00000 0.00006 0.00010 -0.90195 Z4 -0.41797 0.00000 0.00000 0.00038 0.00042 -0.41755 X5 -1.95024 0.00000 0.00000 0.00013 0.00015 -1.95008 Y5 2.96887 0.00000 0.00000 0.00016 0.00018 2.96905 Z5 1.06790 0.00000 0.00000 0.00031 0.00038 1.06828 X6 2.49400 0.00000 0.00000 0.00003 0.00004 2.49404 Y6 4.08759 0.00000 0.00000 0.00008 0.00011 4.08770 Z6 -0.37823 0.00000 0.00000 -0.00008 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Z80 -0.19650 0.00001 0.00000 0.00084 0.00084 -0.19566 X81 9.27032 0.00000 0.00000 0.00002 0.00007 9.27038 Y81 -8.38541 0.00000 0.00000 -0.00005 0.00001 -8.38541 Z81 -1.96953 0.00001 0.00000 0.00095 0.00096 -1.96857 X82 -2.95483 0.00000 0.00000 -0.00109 -0.00101 -2.95584 Y82 -9.73046 0.00000 0.00000 0.00024 0.00025 -9.73021 Z82 1.90910 0.00000 0.00000 -0.00274 -0.00266 1.90644 X83 -1.50719 0.00000 0.00000 -0.00139 -0.00132 -1.50851 Y83 -11.17516 0.00000 0.00000 0.00014 0.00016 -11.17500 Z83 1.61762 0.00000 0.00000 -0.00365 -0.00358 1.61404 X84 -3.82705 0.00000 0.00000 -0.00111 -0.00103 -3.82808 Y84 -10.09145 0.00000 0.00000 -0.00072 -0.00070 -10.09216 Z84 3.74763 0.00000 0.00000 -0.00296 -0.00287 3.74475 X85 -4.38975 0.00000 0.00000 -0.00117 -0.00110 -4.39086 Y85 -9.97280 0.00000 0.00000 0.00144 0.00145 -9.97136 Z85 0.44010 0.00000 0.00000 -0.00282 -0.00273 0.43737 X86 -2.20832 0.00000 0.00000 0.00006 0.00005 -2.20827 Y86 0.72503 0.00000 0.00000 -0.00036 -0.00035 0.72468 Z86 -6.70164 0.00000 0.00000 0.00036 0.00044 -6.70120 X87 -1.08106 0.00000 0.00000 -0.00003 -0.00005 -1.08111 Y87 3.86068 0.00000 0.00000 -0.00028 -0.00027 3.86042 Z87 -5.84055 0.00000 0.00000 0.00022 0.00029 -5.84026 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003578 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-1.577483D-09 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 0.392847 0.483348 -0.189101 2 17 0 1.514370 1.328658 3.362264 3 8 0 -0.279197 -0.971019 0.742908 4 8 0 2.017250 -0.483006 -0.220710 5 7 0 -1.027528 1.574729 0.566928 6 7 0 1.325280 2.159437 -0.200815 7 6 0 -1.535024 -1.263620 0.983696 8 6 0 -1.928956 -2.628052 1.122206 9 6 0 -3.250696 -2.875280 1.445298 10 1 0 -3.582486 -3.900067 1.549773 11 6 0 -4.202300 -1.864547 1.656733 12 6 0 -3.826897 -0.556422 1.526055 13 1 0 -4.537715 0.248356 1.675128 14 6 0 -2.504345 -0.243226 1.159578 15 6 0 -2.134752 1.126700 1.066285 16 1 0 -2.849322 1.842876 1.466233 17 6 0 -0.658530 2.986447 0.802912 18 1 0 -0.171257 2.991209 1.786279 19 6 0 -1.784117 4.015111 0.791045 20 1 0 -2.514060 3.810564 1.576209 21 1 0 -2.313997 3.979055 -0.167448 22 6 0 -1.198527 5.413320 1.012619 23 1 0 -0.782649 5.468997 2.025187 24 1 0 -1.999577 6.153794 0.956809 25 6 0 -0.104900 5.739162 -0.002446 26 1 0 0.321431 6.723335 0.204073 27 1 0 -0.541571 5.786111 -1.006845 28 6 0 1.010934 4.690263 0.010648 29 1 0 1.742485 4.931701 -0.763987 30 1 0 1.528235 4.704601 0.977354 31 6 0 0.411389 3.311184 -0.225887 32 1 0 -0.055017 3.306626 -1.219570 33 6 0 2.606803 2.314284 -0.273313 34 1 0 2.990766 3.331595 -0.292340 35 6 0 3.593394 1.289736 -0.359291 36 6 0 4.941448 1.697816 -0.461716 37 1 0 5.174941 2.756864 -0.431069 38 6 0 5.930539 0.765141 -0.604850 39 6 0 5.582265 -0.595429 -0.674511 40 1 0 6.385087 -1.307096 -0.818234 41 6 0 4.283875 -1.057712 -0.579578 42 6 0 3.246742 -0.087721 -0.383357 43 8 0 -0.110663 0.347080 -1.695608 44 1 0 6.969022 1.061511 -0.682993 45 1 0 -5.219835 -2.128012 1.915841 46 6 0 -2.392326 1.456702 -2.162756 47 6 0 -1.190602 1.195710 -2.826115 48 1 0 -2.584018 2.467165 -1.816581 49 6 0 -3.405117 0.481821 -1.920131 50 6 0 -3.151392 -0.899214 -2.051759 51 6 0 -4.687583 0.902930 -1.513196 52 6 0 -4.158472 -1.817352 -1.819383 53 1 0 -2.157768 -1.244551 -2.311665 54 6 0 -5.695328 -0.019418 -1.311788 55 1 0 -4.879578 1.961981 -1.379319 56 6 0 -5.431522 -1.380503 -1.463267 57 1 0 -3.951676 -2.877129 -1.902977 58 1 0 -6.684022 0.312331 -1.019283 59 1 0 -6.218846 -2.104031 -1.287510 60 6 0 3.943773 -2.546928 -0.715638 61 6 0 -0.913930 -3.761958 0.944891 62 6 0 3.017485 -2.745460 -1.931498 63 1 0 2.741865 -3.800864 -2.021045 64 1 0 2.103260 -2.161232 -1.835877 65 1 0 3.529637 -2.447761 -2.851783 66 6 0 3.257454 -3.050985 0.564928 67 1 0 2.335715 -2.506645 0.752654 68 1 0 3.015599 -4.113838 0.464360 69 1 0 3.921550 -2.933688 1.427345 70 6 0 -0.226618 -3.652502 -0.429050 71 1 0 -0.969432 -3.718887 -1.230795 72 1 0 0.319793 -2.718048 -0.531786 73 1 0 0.482750 -4.476135 -0.554530 74 6 0 0.119797 -3.680656 2.083620 75 1 0 0.617975 -2.711866 2.097868 76 1 0 -0.370877 -3.835739 3.049399 77 1 0 0.880629 -4.456707 1.957631 78 6 0 5.194843 -3.406112 -0.943729 79 1 0 5.724294 -3.129138 -1.860124 80 1 0 5.894313 -3.342643 -0.104904 81 1 0 4.891284 -4.451902 -1.041644 82 6 0 -1.578902 -5.143605 1.014647 83 1 0 -0.815358 -5.910465 0.859711 84 1 0 -2.040219 -5.333259 1.987925 85 1 0 -2.339287 -5.269440 0.237944 86 1 0 -1.170997 0.385184 -3.543730 87 1 0 -0.569336 2.043057 -3.089553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961288 0.0744414 0.0531209 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 6725.5406991538 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 = 6725.4319407036 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= 1.46D-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 0.000031 0.000008 0.000079 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 5002. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 2196 625. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 5002. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 5016 2777. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471798 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 -0.000000235 -0.000001904 0.000002775 2 17 -0.000012196 0.000006793 0.000003193 3 8 -0.000001659 -0.000000384 0.000000483 4 8 0.000002674 0.000003564 0.000003743 5 7 -0.000003943 -0.000001316 -0.000005380 6 7 -0.000001231 0.000000809 0.000001214 7 6 -0.000001133 0.000000257 -0.000001201 8 6 -0.000000353 0.000000572 -0.000001138 9 6 0.000000197 -0.000001718 -0.000003119 10 1 -0.000000083 -0.000000245 -0.000001056 11 6 -0.000002291 -0.000001003 -0.000005322 12 6 -0.000002184 -0.000001691 -0.000006235 13 1 -0.000001453 -0.000000768 -0.000003265 14 6 -0.000002106 -0.000000914 -0.000004474 15 6 -0.000003446 -0.000000620 -0.000004448 16 1 -0.000001782 -0.000000330 -0.000002678 17 6 -0.000004025 0.000000268 -0.000003947 18 1 -0.000002368 0.000000944 -0.000001301 19 6 -0.000005325 -0.000000522 -0.000006682 20 1 -0.000002338 -0.000000196 -0.000003622 21 1 -0.000001250 -0.000000636 -0.000002554 22 6 -0.000006352 0.000000069 -0.000007132 23 1 -0.000003494 0.000000530 -0.000002829 24 1 -0.000002694 -0.000000250 -0.000003816 25 6 -0.000005440 0.000000014 -0.000005574 26 1 -0.000002646 0.000000338 -0.000002359 27 1 -0.000001277 -0.000000590 -0.000002484 28 6 -0.000003912 0.000000550 -0.000002797 29 1 -0.000001335 0.000000283 -0.000000623 30 1 -0.000002355 0.000000874 -0.000000985 31 6 -0.000002454 0.000000492 -0.000002594 32 1 0.000000170 -0.000000007 -0.000001182 33 6 -0.000001561 0.000002132 0.000002220 34 1 -0.000001939 0.000001242 0.000001077 35 6 -0.000000545 0.000002925 0.000005123 36 6 -0.000001919 0.000003998 0.000007139 37 1 -0.000001114 0.000000989 0.000002635 38 6 0.000000187 0.000003826 0.000009604 39 6 0.000000689 0.000004295 0.000010282 40 1 0.000001151 0.000002079 0.000004971 41 6 0.000002783 0.000003777 0.000008170 42 6 -0.000000609 0.000002488 0.000005944 43 8 0.000004793 0.000001898 -0.000002371 44 1 -0.000001015 0.000001743 0.000004673 45 1 -0.000000787 -0.000000941 -0.000002871 46 6 0.000002244 -0.000004537 -0.000005826 47 6 0.000002180 -0.000003971 -0.000003148 48 1 0.000000434 -0.000002166 -0.000003098 49 6 0.000001199 -0.000004838 -0.000005870 50 6 0.000004207 -0.000004879 -0.000004493 51 6 0.000002712 -0.000005729 -0.000009381 52 6 0.000003803 -0.000004049 -0.000006042 53 1 -0.000000791 -0.000000654 -0.000000968 54 6 0.000002265 -0.000006185 -0.000009857 55 1 0.000000429 -0.000002778 -0.000004359 56 6 0.000004355 -0.000005548 -0.000008414 57 1 0.000001950 -0.000001463 -0.000001573 58 1 0.000001842 -0.000003050 -0.000005153 59 1 0.000002121 -0.000002164 -0.000003696 60 6 0.000002989 0.000003179 0.000009267 61 6 0.000000853 0.000000234 0.000001127 62 6 0.000005621 0.000000656 0.000007620 63 1 0.000002889 0.000000606 0.000003438 64 1 0.000002315 0.000000390 0.000002215 65 1 0.000002650 0.000000074 0.000003662 66 6 0.000001601 0.000003563 0.000008496 67 1 0.000000701 0.000000131 0.000002771 68 1 0.000001112 0.000001536 0.000003790 69 1 -0.000000234 0.000001866 0.000003628 70 6 0.000003255 0.000000021 0.000004205 71 1 0.000000527 -0.000002680 -0.000002368 72 1 0.000002412 0.000002418 0.000000835 73 1 0.000002699 -0.000002702 0.000001802 74 6 -0.000000635 0.000000488 0.000005142 75 1 0.000001676 0.000009293 0.000000590 76 1 -0.000001198 0.000000678 0.000003773 77 1 0.000001219 -0.000000638 0.000002317 78 6 0.000004463 0.000003401 0.000012126 79 1 0.000002085 0.000001145 0.000005416 80 1 0.000001027 0.000002004 0.000005292 81 1 0.000002308 0.000001514 0.000005241 82 6 0.000003423 -0.000001492 0.000002287 83 1 0.000002891 -0.000002843 0.000001454 84 1 -0.000000134 -0.000000357 0.000003351 85 1 -0.000000995 -0.000001233 -0.000003041 86 1 0.000002278 -0.000001256 -0.000000891 87 1 0.000001459 -0.000001702 -0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012196 RMS 0.000003506 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 1 2 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30924 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08332 0.07609 -0.06983 RFO step: Lambda0=1.067451683D-12 Lambda=-1.92560515D-08. Linear search not attempted -- option 19 set. TrRot= -0.000031 -0.000023 -0.000049 -0.000001 -0.000007 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74119 0.00000 0.00000 -0.00005 -0.00008 0.74111 Y1 0.91524 0.00000 0.00000 0.00001 -0.00001 0.91522 Z1 -0.35933 0.00000 0.00000 -0.00033 -0.00037 -0.35971 X2 2.85039 -0.00001 0.00000 -0.00063 -0.00071 2.84968 Y2 2.51505 0.00001 0.00000 -0.00118 -0.00121 2.51383 Z2 6.35440 0.00000 0.00000 0.00023 0.00020 6.35461 X3 -0.52225 0.00000 0.00000 -0.00017 -0.00022 -0.52246 Y3 -1.83778 0.00000 0.00000 -0.00008 -0.00011 -1.83788 Z3 1.39933 0.00000 0.00000 -0.00065 -0.00070 1.39864 X4 3.81621 0.00000 0.00000 -0.00006 -0.00009 3.81612 Y4 -0.90195 0.00000 0.00000 -0.00006 -0.00009 -0.90205 Z4 -0.41755 0.00000 0.00000 -0.00036 -0.00038 -0.41793 X5 -1.95008 0.00000 0.00000 -0.00016 -0.00019 -1.95028 Y5 2.96905 0.00000 0.00000 -0.00010 -0.00012 2.96893 Z5 1.06828 -0.00001 0.00000 -0.00038 -0.00045 1.06783 X6 2.49404 0.00000 0.00000 0.00003 0.00001 2.49406 Y6 4.08770 0.00000 0.00000 -0.00006 -0.00009 4.08761 Z6 -0.37826 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11.15828 0.00000 0.00000 -0.00003 -0.00008 11.15820 Y80 -6.28471 0.00000 0.00000 -0.00024 -0.00029 -6.28500 Z80 -0.19566 0.00001 0.00000 -0.00111 -0.00107 -0.19673 X81 9.27038 0.00000 0.00000 -0.00012 -0.00016 9.27023 Y81 -8.38541 0.00000 0.00000 0.00007 0.00003 -8.38538 Z81 -1.96857 0.00001 0.00000 -0.00137 -0.00135 -1.96992 X82 -2.95584 0.00000 0.00000 0.00098 0.00091 -2.95494 Y82 -9.73021 0.00000 0.00000 -0.00015 -0.00017 -9.73038 Z82 1.90644 0.00000 0.00000 0.00261 0.00254 1.90898 X83 -1.50851 0.00000 0.00000 0.00125 0.00118 -1.50733 Y83 -11.17500 0.00000 0.00000 -0.00007 -0.00009 -11.17509 Z83 1.61404 0.00000 0.00000 0.00342 0.00336 1.61740 X84 -3.82808 0.00000 0.00000 0.00107 0.00098 -3.82710 Y84 -10.09216 0.00000 0.00000 0.00075 0.00074 -10.09142 Z84 3.74475 0.00000 0.00000 0.00285 0.00277 3.74752 X85 -4.39086 0.00000 0.00000 0.00101 0.00095 -4.38991 Y85 -9.97136 0.00000 0.00000 -0.00128 -0.00130 -9.97265 Z85 0.43737 0.00000 0.00000 0.00274 0.00265 0.44002 X86 -2.20827 0.00000 0.00000 -0.00005 -0.00003 -2.20830 Y86 0.72468 0.00000 0.00000 0.00020 0.00019 0.72487 Z86 -6.70120 0.00000 0.00000 -0.00033 -0.00039 -6.70159 X87 -1.08111 0.00000 0.00000 -0.00007 -0.00004 -1.08115 Y87 3.86042 0.00000 0.00000 0.00022 0.00020 3.86062 Z87 -5.84026 0.00000 0.00000 -0.00037 -0.00043 -5.84068 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-2.358708D-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 0.392767 0.483431 -0.189240 2 17 0 1.513907 1.328124 3.362443 3 8 0 -0.279132 -0.971113 0.742554 4 8 0 2.017297 -0.482740 -0.220923 5 7 0 -1.027803 1.574532 0.566818 6 7 0 1.325018 2.159607 -0.200601 7 6 0 -1.534883 -1.263902 0.983476 8 6 0 -1.928509 -2.628398 1.122256 9 6 0 -3.250221 -2.875860 1.445277 10 1 0 -3.581795 -3.900700 1.549916 11 6 0 -4.202054 -1.865286 1.656499 12 6 0 -3.826895 -0.557100 1.525743 13 1 0 -4.537867 0.247553 1.674754 14 6 0 -2.504391 -0.243675 1.159280 15 6 0 -2.135008 1.126310 1.066050 16 1 0 -2.849715 1.842359 1.465984 17 6 0 -0.658989 2.986265 0.803019 18 1 0 -0.171815 2.990954 1.786436 19 6 0 -1.784682 4.014813 0.791186 20 1 0 -2.514679 3.810078 1.576247 21 1 0 -2.314462 3.978843 -0.167362 22 6 0 -1.199255 5.413051 1.013017 23 1 0 -0.783474 5.468625 2.025629 24 1 0 -2.000374 6.153453 0.957241 25 6 0 -0.105572 5.739151 -0.001903 26 1 0 0.320632 6.723342 0.204788 27 1 0 -0.542157 5.786188 -1.006335 28 6 0 1.010374 4.690370 0.011149 29 1 0 1.741965 4.931990 -0.763390 30 1 0 1.527590 4.704638 0.977901 31 6 0 0.411002 3.311257 -0.225624 32 1 0 -0.055291 3.306772 -1.219360 33 6 0 2.606531 2.314613 -0.272968 34 1 0 2.990368 3.331974 -0.291795 35 6 0 3.593243 1.290197 -0.359057 36 6 0 4.941254 1.698450 -0.461320 37 1 0 5.174624 2.757515 -0.430432 38 6 0 5.930456 0.765917 -0.604608 39 6 0 5.582340 -0.594676 -0.674587 40 1 0 6.385253 -1.306217 -0.818429 41 6 0 4.284002 -1.057125 -0.579813 42 6 0 3.246747 -0.087294 -0.383429 43 8 0 -0.110625 0.347347 -1.695809 44 1 0 6.968907 1.062417 -0.682632 45 1 0 -5.219551 -2.128924 1.915579 46 6 0 -2.392537 1.456597 -2.162817 47 6 0 -1.190791 1.195783 -2.826207 48 1 0 -2.584327 2.467018 -1.816581 49 6 0 -3.405254 0.481619 -1.920267 50 6 0 -3.151451 -0.899387 -2.052029 51 6 0 -4.687730 0.902610 -1.513260 52 6 0 -4.158467 -1.817606 -1.819708 53 1 0 -2.157827 -1.244641 -2.312018 54 6 0 -5.695411 -0.019816 -1.311898 55 1 0 -4.879785 1.961636 -1.379283 56 6 0 -5.431529 -1.380868 -1.463506 57 1 0 -3.951615 -2.877360 -1.903414 58 1 0 -6.684111 0.311847 -1.019328 59 1 0 -6.218800 -2.104460 -1.287786 60 6 0 3.944089 -2.546358 -0.716143 61 6 0 -0.913148 -3.762080 0.945368 62 6 0 3.017745 -2.744810 -1.931972 63 1 0 2.742269 -3.800237 -2.021676 64 1 0 2.103449 -2.160721 -1.836191 65 1 0 3.529793 -2.446889 -2.852242 66 6 0 3.257925 -3.050719 0.564382 67 1 0 2.336116 -2.506547 0.752246 68 1 0 3.016221 -4.113592 0.463670 69 1 0 3.922053 -2.933455 1.426778 70 6 0 -0.226020 -3.653049 -0.428709 71 1 0 -0.968893 -3.720155 -1.230354 72 1 0 0.320014 -2.718420 -0.531980 73 1 0 0.483663 -4.476476 -0.553836 74 6 0 0.120679 -3.679885 2.083973 75 1 0 0.618557 -2.710914 2.097685 76 1 0 -0.369851 -3.834645 3.049887 77 1 0 0.881732 -4.455777 1.958293 78 6 0 5.195258 -3.405339 -0.944467 79 1 0 5.724628 -3.128114 -1.860832 80 1 0 5.894761 -3.341955 -0.105663 81 1 0 4.891826 -4.451147 -1.042575 82 6 0 -1.577662 -5.143923 1.015867 83 1 0 -0.813870 -5.910629 0.861323 84 1 0 -2.038895 -5.333198 1.989269 85 1 0 -2.338026 -5.270428 0.239235 86 1 0 -1.171097 0.385288 -3.543853 87 1 0 -0.569666 2.043232 -3.089642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961270 0.0744390 0.0531213 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 6725.4997383731 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 = 6725.3909837809 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= 1.46D-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 -0.000025 -0.000002 -0.000066 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1253. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 4749 783. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1253. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 4625 388. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471815 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000000703 0.000002509 0.000000530 2 17 -0.000012076 0.000008232 0.000001436 3 8 -0.000000231 0.000001565 -0.000000016 4 8 -0.000000778 -0.000000063 0.000004957 5 7 -0.000001844 0.000000586 -0.000001891 6 7 -0.000002649 0.000001457 -0.000000411 7 6 -0.000000356 -0.000000643 -0.000001831 8 6 0.000000566 -0.000001438 -0.000000525 9 6 -0.000000792 -0.000001041 -0.000002906 10 1 0.000000338 -0.000000862 -0.000001025 11 6 -0.000000834 -0.000002609 -0.000005903 12 6 -0.000002773 -0.000001960 -0.000006092 13 1 -0.000001291 -0.000001079 -0.000003362 14 6 -0.000001740 -0.000001067 -0.000004132 15 6 -0.000002744 -0.000000642 -0.000005154 16 1 -0.000001744 -0.000000493 -0.000002809 17 6 -0.000004334 0.000000158 -0.000004033 18 1 -0.000002308 0.000000394 -0.000001104 19 6 -0.000004612 -0.000000603 -0.000006988 20 1 -0.000002982 -0.000000257 -0.000002663 21 1 -0.000001662 -0.000000971 -0.000003997 22 6 -0.000006920 -0.000000194 -0.000007284 23 1 -0.000003294 0.000000529 -0.000002246 24 1 -0.000003313 -0.000000206 -0.000003768 25 6 -0.000004733 0.000000120 -0.000005563 26 1 -0.000002517 0.000000090 -0.000002345 27 1 -0.000001561 -0.000000466 -0.000002952 28 6 -0.000004581 0.000001176 -0.000002591 29 1 -0.000001018 0.000000418 -0.000000865 30 1 -0.000002378 0.000000979 -0.000000287 31 6 -0.000002647 0.000000065 -0.000002207 32 1 -0.000000921 -0.000000783 -0.000001702 33 6 -0.000001497 0.000002016 0.000002494 34 1 -0.000000196 0.000000807 0.000000693 35 6 -0.000000806 0.000002938 0.000004886 36 6 0.000000452 0.000003641 0.000006825 37 1 -0.000000295 0.000002553 0.000002603 38 6 0.000000049 0.000005773 0.000009574 39 6 0.000002262 0.000003883 0.000010183 40 1 0.000000667 0.000001947 0.000005071 41 6 0.000000552 0.000002706 0.000008605 42 6 0.000001138 0.000002045 0.000005509 43 8 0.000000144 -0.000004236 -0.000001353 44 1 0.000001134 0.000002768 0.000004413 45 1 -0.000000835 -0.000001196 -0.000002912 46 6 0.000001582 -0.000003688 -0.000004956 47 6 0.000006009 -0.000003929 -0.000002702 48 1 0.000000297 -0.000000987 -0.000002596 49 6 0.000004193 -0.000004059 -0.000006875 50 6 0.000004089 -0.000004392 -0.000004844 51 6 0.000000949 -0.000004805 -0.000008723 52 6 0.000005231 -0.000005959 -0.000005260 53 1 0.000004140 -0.000002248 -0.000001162 54 6 0.000001747 -0.000005848 -0.000009928 55 1 0.000000072 -0.000001672 -0.000004075 56 6 0.000002878 -0.000006017 -0.000008026 57 1 0.000002469 -0.000002522 -0.000001847 58 1 -0.000000429 -0.000002395 -0.000004662 59 1 0.000001041 -0.000003025 -0.000003571 60 6 0.000003399 0.000002358 0.000009100 61 6 0.000001942 0.000000002 0.000002790 62 6 0.000005202 0.000001129 0.000007960 63 1 0.000002388 -0.000000309 0.000003298 64 1 0.000001673 -0.000000043 0.000002541 65 1 0.000002955 0.000000366 0.000003113 66 6 0.000000950 0.000003389 0.000008574 67 1 0.000000130 0.000001853 0.000002390 68 1 0.000000828 0.000000899 0.000003618 69 1 0.000000017 0.000002002 0.000004091 70 6 0.000004022 -0.000000717 0.000001883 71 1 0.000003668 0.000000918 0.000003738 72 1 0.000000030 -0.000002526 0.000001659 73 1 0.000001103 0.000002552 0.000002217 74 6 -0.000000780 0.000003892 0.000002131 75 1 -0.000003080 -0.000007255 0.000002278 76 1 -0.000000618 0.000001474 -0.000001456 77 1 -0.000000990 0.000002738 0.000002307 78 6 0.000004008 0.000003995 0.000012321 79 1 0.000002533 0.000001581 0.000005072 80 1 0.000001205 0.000002076 0.000005574 81 1 0.000001996 0.000001086 0.000005062 82 6 0.000001411 0.000001023 0.000001765 83 1 -0.000000109 0.000002937 0.000001824 84 1 0.000000855 0.000000561 -0.000002258 85 1 0.000004062 -0.000000117 0.000003626 86 1 0.000002139 -0.000002099 -0.000001295 87 1 0.000001454 -0.000000766 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012321 RMS 0.000003478 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 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00015 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48347 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=2.510809616D-11 Lambda=-1.49474621D-08. Linear search not attempted -- option 19 set. TrRot= 0.000028 0.000019 0.000044 0.000001 0.000006 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74111 0.00000 0.00000 0.00005 0.00008 0.74119 Y1 0.91522 0.00000 0.00000 0.00000 0.00002 0.91524 Z1 -0.35971 0.00000 0.00000 0.00028 0.00032 -0.35939 X2 2.84968 -0.00001 0.00000 0.00056 0.00062 2.85030 Y2 2.51383 0.00001 0.00000 0.00099 0.00101 2.51485 Z2 6.35461 0.00000 0.00000 -0.00022 -0.00019 6.35442 X3 -0.52246 0.00000 0.00000 0.00015 0.00019 -0.52227 Y3 -1.83788 0.00000 0.00000 0.00007 0.00009 -1.83779 Z3 1.39864 0.00000 0.00000 0.00054 0.00058 1.39922 X4 3.81612 0.00000 0.00000 0.00006 0.00008 3.81620 Y4 -0.90205 0.00000 0.00000 0.00005 0.00008 -0.90196 Z4 -0.41793 0.00000 0.00000 0.00031 0.00033 -0.41760 X5 -1.95028 0.00000 0.00000 0.00014 0.00017 -1.95010 Y5 2.96893 0.00000 0.00000 0.00009 0.00011 2.96903 Z5 1.06783 0.00000 0.00000 0.00033 0.00038 1.06822 X6 2.49406 0.00000 0.00000 -0.00001 0.00000 2.49406 Y6 4.08761 0.00000 0.00000 0.00005 0.00008 4.08769 Z6 -0.37805 0.00000 0.00000 -0.00018 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-6.28477 Z80 -0.19673 0.00001 0.00000 0.00091 0.00089 -0.19584 X81 9.27023 0.00000 0.00000 0.00008 0.00012 9.27034 Y81 -8.38538 0.00000 0.00000 -0.00005 -0.00001 -8.38540 Z81 -1.96992 0.00001 0.00000 0.00111 0.00109 -1.96882 X82 -2.95494 0.00000 0.00000 -0.00085 -0.00079 -2.95573 Y82 -9.73038 0.00000 0.00000 0.00014 0.00015 -9.73023 Z82 1.90898 0.00000 0.00000 -0.00228 -0.00221 1.90677 X83 -1.50733 0.00000 0.00000 -0.00110 -0.00103 -1.50836 Y83 -11.17509 0.00000 0.00000 0.00006 0.00008 -11.17501 Z83 1.61740 0.00000 0.00000 -0.00300 -0.00294 1.61446 X84 -3.82710 0.00000 0.00000 -0.00093 -0.00085 -3.82795 Y84 -10.09142 0.00000 0.00000 -0.00066 -0.00065 -10.09207 Z84 3.74752 0.00000 0.00000 -0.00249 -0.00242 3.74511 X85 -4.38991 0.00000 0.00000 -0.00088 -0.00083 -4.39074 Y85 -9.97265 0.00000 0.00000 0.00113 0.00114 -9.97151 Z85 0.44002 0.00000 0.00000 -0.00238 -0.00231 0.43771 X86 -2.20830 0.00000 0.00000 0.00002 0.00001 -2.20829 Y86 0.72487 0.00000 0.00000 -0.00019 -0.00017 0.72470 Z86 -6.70159 0.00000 0.00000 0.00028 0.00034 -6.70125 X87 -1.08115 0.00000 0.00000 0.00003 0.00001 -1.08115 Y87 3.86062 0.00000 0.00000 -0.00019 -0.00017 3.86045 Z87 -5.84068 0.00000 0.00000 0.00030 0.00035 -5.84034 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002942 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy= 4.414090D-09 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 0.392838 0.483363 -0.189122 2 17 0 1.514316 1.328561 3.362280 3 8 0 -0.279186 -0.971032 0.742847 4 8 0 2.017258 -0.482969 -0.220745 5 7 0 -1.027563 1.574703 0.566914 6 7 0 1.325251 2.159461 -0.200772 7 6 0 -1.535001 -1.263658 0.983663 8 6 0 -1.928890 -2.628099 1.122215 9 6 0 -3.250625 -2.875359 1.445306 10 1 0 -3.582385 -3.900152 1.549809 11 6 0 -4.202260 -1.864648 1.656716 12 6 0 -3.826890 -0.556515 1.526022 13 1 0 -4.537729 0.248246 1.675090 14 6 0 -2.504347 -0.243287 1.159539 15 6 0 -2.134784 1.126647 1.066253 16 1 0 -2.849374 1.842806 1.466198 17 6 0 -0.658593 2.986425 0.802926 18 1 0 -0.171337 2.991181 1.786302 19 6 0 -1.784196 4.015071 0.791053 20 1 0 -2.514148 3.810504 1.576204 21 1 0 -2.314061 3.979019 -0.167448 22 6 0 -1.198632 5.413287 1.012653 23 1 0 -0.782771 5.468960 2.025228 24 1 0 -1.999694 6.153749 0.956838 25 6 0 -0.104994 5.739159 -0.002391 26 1 0 0.321316 6.723338 0.204144 27 1 0 -0.541648 5.786109 -1.006798 28 6 0 1.010859 4.690279 0.010712 29 1 0 1.742420 4.931737 -0.763907 30 1 0 1.528143 4.704617 0.977428 31 6 0 0.411342 3.311194 -0.225849 32 1 0 -0.055044 3.306639 -1.219542 33 6 0 2.606773 2.314329 -0.273239 34 1 0 2.990720 3.331647 -0.292229 35 6 0 3.593381 1.289799 -0.359233 36 6 0 4.941431 1.697900 -0.461622 37 1 0 5.174910 2.756950 -0.430927 38 6 0 5.930535 0.765243 -0.604784 39 6 0 5.582278 -0.595329 -0.674508 40 1 0 6.385112 -1.306978 -0.818252 41 6 0 4.283893 -1.057632 -0.579610 42 6 0 3.246746 -0.087662 -0.383360 43 8 0 -0.110651 0.347135 -1.695639 44 1 0 6.969015 1.061630 -0.682900 45 1 0 -5.219788 -2.128137 1.915826 46 6 0 -2.392365 1.456689 -2.162759 47 6 0 -1.190643 1.195725 -2.826130 48 1 0 -2.584069 2.467145 -1.816574 49 6 0 -3.405146 0.481794 -1.920140 50 6 0 -3.151414 -0.899237 -2.051796 51 6 0 -4.687608 0.902887 -1.513182 52 6 0 -4.158486 -1.817385 -1.819426 53 1 0 -2.157794 -1.244563 -2.311725 54 6 0 -5.695345 -0.019469 -1.311778 55 1 0 -4.879607 1.961935 -1.379284 56 6 0 -5.431534 -1.380550 -1.463284 57 1 0 -3.951687 -2.877158 -1.903043 58 1 0 -6.684036 0.312268 -1.019252 59 1 0 -6.218851 -2.104086 -1.287530 60 6 0 3.943811 -2.546847 -0.715727 61 6 0 -0.913822 -3.761977 0.944950 62 6 0 3.017510 -2.745350 -1.931581 63 1 0 2.741905 -3.800756 -2.021161 64 1 0 2.103279 -2.161138 -1.835926 65 1 0 3.529645 -2.447611 -2.851862 66 6 0 3.257517 -3.050960 0.564831 67 1 0 2.335774 -2.506638 0.752589 68 1 0 3.015674 -4.113812 0.464230 69 1 0 3.921624 -2.933684 1.427243 70 6 0 -0.226531 -3.652571 -0.429007 71 1 0 -0.969351 -3.719049 -1.230740 72 1 0 0.319830 -2.718095 -0.531809 73 1 0 0.482879 -4.476176 -0.554441 74 6 0 0.119917 -3.680569 2.083664 75 1 0 0.618059 -2.711759 2.097849 76 1 0 -0.370740 -3.835614 3.049458 77 1 0 0.880775 -4.456601 1.957711 78 6 0 5.194891 -3.406005 -0.943865 79 1 0 5.724331 -3.128982 -1.860252 80 1 0 5.894367 -3.342565 -0.105042 81 1 0 4.891345 -4.451794 -1.041825 82 6 0 -1.578738 -5.143647 1.014794 83 1 0 -0.815164 -5.910487 0.859900 84 1 0 -2.040041 -5.333258 1.988087 85 1 0 -2.339122 -5.269560 0.238102 86 1 0 -1.171024 0.385198 -3.543744 87 1 0 -0.569401 2.043088 -3.089574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961287 0.0744410 0.0531209 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 6725.5346223862 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 = 6725.4258645023 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= 1.46D-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 0.000021 0.000001 0.000057 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 837. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 4514 3302. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 837. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 4915 2082. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471800 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000000201 0.000000196 0.000000497 2 17 -0.000012232 0.000007035 0.000003023 3 8 -0.000001410 -0.000000438 0.000001292 4 8 0.000001462 0.000003581 0.000004383 5 7 -0.000003511 -0.000000698 -0.000005068 6 7 -0.000001443 0.000001060 0.000000534 7 6 -0.000001248 -0.000000148 -0.000001342 8 6 -0.000000367 0.000000380 -0.000001381 9 6 0.000000086 -0.000001541 -0.000003071 10 1 0.000000013 -0.000000389 -0.000001087 11 6 -0.000002084 -0.000001381 -0.000005378 12 6 -0.000002089 -0.000001554 -0.000006252 13 1 -0.000001428 -0.000000755 -0.000003302 14 6 -0.000002273 -0.000000825 -0.000004103 15 6 -0.000003119 -0.000000871 -0.000004559 16 1 -0.000001774 -0.000000309 -0.000002694 17 6 -0.000003983 0.000000353 -0.000003894 18 1 -0.000002471 0.000000888 -0.000001375 19 6 -0.000005360 -0.000000756 -0.000006791 20 1 -0.000002168 -0.000000217 -0.000003747 21 1 -0.000001102 -0.000000718 -0.000002512 22 6 -0.000006315 0.000000186 -0.000007090 23 1 -0.000003533 0.000000538 -0.000002944 24 1 -0.000002605 -0.000000325 -0.000003794 25 6 -0.000005427 -0.000000074 -0.000005555 26 1 -0.000002628 0.000000365 -0.000002335 27 1 -0.000001249 -0.000000585 -0.000002349 28 6 -0.000003979 0.000000757 -0.000002723 29 1 -0.000001452 0.000000301 -0.000000497 30 1 -0.000002436 0.000000908 -0.000001029 31 6 -0.000002595 0.000000418 -0.000002525 32 1 0.000000107 -0.000000155 -0.000000991 33 6 -0.000002199 0.000002149 0.000002249 34 1 -0.000001750 0.000001112 0.000001039 35 6 -0.000000551 0.000002619 0.000005063 36 6 -0.000002028 0.000004053 0.000007151 37 1 -0.000001112 0.000000975 0.000002643 38 6 0.000000253 0.000003566 0.000009586 39 6 0.000000844 0.000004534 0.000010275 40 1 0.000001156 0.000001973 0.000004975 41 6 0.000002452 0.000003618 0.000008267 42 6 0.000000365 0.000002972 0.000005736 43 8 0.000003939 -0.000001935 -0.000000509 44 1 -0.000000877 0.000001753 0.000004651 45 1 -0.000000626 -0.000000925 -0.000002908 46 6 0.000002523 -0.000004151 -0.000005753 47 6 0.000002797 -0.000003044 -0.000003548 48 1 0.000000401 -0.000002034 -0.000002942 49 6 0.000001770 -0.000004805 -0.000006138 50 6 0.000004233 -0.000004604 -0.000004597 51 6 0.000002073 -0.000005654 -0.000009224 52 6 0.000003965 -0.000004440 -0.000005803 53 1 0.000000205 -0.000001003 -0.000001038 54 6 0.000002413 -0.000005915 -0.000009904 55 1 0.000000331 -0.000002604 -0.000004338 56 6 0.000004067 -0.000005762 -0.000008349 57 1 0.000002091 -0.000001635 -0.000001634 58 1 0.000001315 -0.000002872 -0.000005040 59 1 0.000001989 -0.000002236 -0.000003682 60 6 0.000003003 0.000003140 0.000009276 61 6 0.000000788 0.000000352 0.000001070 62 6 0.000005689 0.000000676 0.000007625 63 1 0.000002889 0.000000667 0.000003441 64 1 0.000002188 0.000000243 0.000002136 65 1 0.000002643 0.000000060 0.000003679 66 6 0.000001711 0.000003442 0.000008406 67 1 0.000000365 0.000000508 0.000002767 68 1 0.000001134 0.000001559 0.000003757 69 1 -0.000000207 0.000001888 0.000003693 70 6 0.000003271 -0.000000275 0.000003891 71 1 0.000000721 -0.000002177 -0.000001873 72 1 0.000002256 0.000002079 0.000000884 73 1 0.000002501 -0.000002152 0.000001880 74 6 -0.000000670 0.000000588 0.000004885 75 1 0.000001485 0.000008290 0.000000724 76 1 -0.000001186 0.000000723 0.000003432 77 1 0.000000954 -0.000000315 0.000002311 78 6 0.000004506 0.000003383 0.000012083 79 1 0.000002132 0.000001138 0.000005380 80 1 0.000001073 0.000002025 0.000005342 81 1 0.000002334 0.000001548 0.000005228 82 6 0.000003214 -0.000001406 0.000002204 83 1 0.000002614 -0.000002379 0.000001502 84 1 -0.000000091 -0.000000313 0.000002997 85 1 -0.000000580 -0.000001164 -0.000002529 86 1 0.000002429 -0.000001373 -0.000000714 87 1 0.000001204 -0.000001684 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012232 RMS 0.000003454 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 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=5.572958761D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000023 -0.000016 -0.000036 -0.000001 -0.000005 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74119 0.00000 0.00000 -0.00004 -0.00006 0.74113 Y1 0.91524 0.00000 0.00000 -0.00004 -0.00005 0.91519 Z1 -0.35939 0.00000 0.00000 -0.00018 -0.00021 -0.35960 X2 2.85030 -0.00001 0.00000 -0.00040 -0.00045 2.84985 Y2 2.51485 0.00001 0.00000 -0.00073 -0.00076 2.51409 Z2 6.35442 0.00000 0.00000 0.00019 0.00017 6.35459 X3 -0.52227 0.00000 0.00000 -0.00010 -0.00014 -0.52241 Y3 -1.83779 0.00000 0.00000 -0.00009 -0.00010 -1.83789 Z3 1.39922 0.00000 0.00000 -0.00033 -0.00037 1.39885 X4 3.81620 0.00000 0.00000 -0.00004 -0.00006 3.81614 Y4 -0.90196 0.00000 0.00000 -0.00005 -0.00008 -0.90204 Z4 -0.41760 0.00000 0.00000 -0.00017 -0.00018 -0.41779 X5 -1.95010 0.00000 0.00000 -0.00012 -0.00014 -1.95025 Y5 2.96903 0.00000 0.00000 -0.00010 -0.00012 2.96892 Z5 1.06822 -0.00001 0.00000 -0.00024 -0.00028 1.06794 X6 2.49406 0.00000 0.00000 -0.00002 -0.00004 2.49402 Y6 4.08769 0.00000 0.00000 -0.00006 -0.00008 4.08761 Z6 -0.37821 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-0.00070 -3.51345 X80 11.15826 0.00000 0.00000 0.00002 -0.00001 11.15824 Y80 -6.28477 0.00000 0.00000 -0.00012 -0.00015 -6.28493 Z80 -0.19584 0.00001 0.00000 -0.00077 -0.00075 -0.19659 X81 9.27034 0.00000 0.00000 -0.00005 -0.00008 9.27026 Y81 -8.38540 0.00000 0.00000 0.00006 0.00002 -8.38537 Z81 -1.96882 0.00001 0.00000 -0.00089 -0.00088 -1.96970 X82 -2.95573 0.00000 0.00000 0.00074 0.00069 -2.95503 Y82 -9.73023 0.00000 0.00000 -0.00015 -0.00016 -9.73038 Z82 1.90677 0.00000 0.00000 0.00193 0.00188 1.90865 X83 -1.50836 0.00000 0.00000 0.00096 0.00091 -1.50746 Y83 -11.17501 0.00000 0.00000 -0.00008 -0.00009 -11.17510 Z83 1.61446 0.00000 0.00000 0.00256 0.00252 1.61698 X84 -3.82795 0.00000 0.00000 0.00078 0.00072 -3.82723 Y84 -10.09207 0.00000 0.00000 0.00052 0.00051 -10.09155 Z84 3.74511 0.00000 0.00000 0.00210 0.00204 3.74715 X85 -4.39074 0.00000 0.00000 0.00079 0.00074 -4.39000 Y85 -9.97151 0.00000 0.00000 -0.00099 -0.00100 -9.97251 Z85 0.43771 0.00000 0.00000 0.00200 0.00195 0.43966 X86 -2.20829 0.00000 0.00000 0.00006 0.00007 -2.20822 Y86 0.72470 0.00000 0.00000 0.00011 0.00010 0.72479 Z86 -6.70125 0.00000 0.00000 -0.00023 -0.00027 -6.70153 X87 -1.08115 0.00000 0.00000 0.00014 0.00015 -1.08100 Y87 3.86045 0.00000 0.00000 0.00007 0.00005 3.86050 Z87 -5.84034 0.00000 0.00000 -0.00019 -0.00023 -5.84057 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.471043D-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 0.392775 0.483403 -0.189191 2 17 0 1.514001 1.328252 3.362421 3 8 0 -0.279120 -0.971116 0.742660 4 8 0 2.017299 -0.482765 -0.220851 5 7 0 -1.027776 1.574536 0.566857 6 7 0 1.325019 2.159589 -0.200655 7 6 0 -1.534886 -1.263893 0.983529 8 6 0 -1.928545 -2.628385 1.122254 9 6 0 -3.250266 -2.875829 1.445254 10 1 0 -3.581862 -3.900666 1.549858 11 6 0 -4.202081 -1.865243 1.656491 12 6 0 -3.826899 -0.557061 1.525758 13 1 0 -4.537862 0.247601 1.674765 14 6 0 -2.504384 -0.243653 1.159323 15 6 0 -2.134985 1.126329 1.066091 16 1 0 -2.849687 1.842387 1.466016 17 6 0 -0.658948 2.986270 0.803025 18 1 0 -0.171737 2.990969 1.786423 19 6 0 -1.784639 4.014821 0.791221 20 1 0 -2.514603 3.810101 1.576318 21 1 0 -2.314462 3.978835 -0.167304 22 6 0 -1.199200 5.413060 1.013004 23 1 0 -0.783380 5.468651 2.025600 24 1 0 -2.000320 6.153463 0.957246 25 6 0 -0.105554 5.739139 -0.001963 26 1 0 0.320661 6.723333 0.204695 27 1 0 -0.542176 5.786161 -1.006380 28 6 0 1.010390 4.690356 0.011066 29 1 0 1.741955 4.931962 -0.763503 30 1 0 1.527640 4.704637 0.977800 31 6 0 0.411006 3.311241 -0.225664 32 1 0 -0.055325 3.306744 -1.219382 33 6 0 2.606530 2.314590 -0.273054 34 1 0 2.990371 3.331950 -0.291921 35 6 0 3.593241 1.290169 -0.359129 36 6 0 4.941249 1.698417 -0.461447 37 1 0 5.174621 2.757484 -0.430617 38 6 0 5.930447 0.765876 -0.604715 39 6 0 5.582329 -0.594719 -0.674622 40 1 0 6.385237 -1.306268 -0.818452 41 6 0 4.283993 -1.057164 -0.579791 42 6 0 3.246746 -0.087323 -0.383421 43 8 0 -0.110651 0.347232 -1.695739 44 1 0 6.968897 1.062373 -0.682779 45 1 0 -5.219587 -2.128868 1.915552 46 6 0 -2.392479 1.456594 -2.162813 47 6 0 -1.190732 1.195739 -2.826183 48 1 0 -2.584238 2.467021 -1.816575 49 6 0 -3.405227 0.481647 -1.920266 50 6 0 -3.151464 -0.899366 -2.052031 51 6 0 -4.687690 0.902676 -1.513259 52 6 0 -4.158507 -1.817555 -1.819711 53 1 0 -2.157849 -1.244650 -2.312018 54 6 0 -5.695399 -0.019720 -1.311899 55 1 0 -4.879713 1.961708 -1.379281 56 6 0 -5.431557 -1.380780 -1.463510 57 1 0 -3.951687 -2.877316 -1.903419 58 1 0 -6.684089 0.311972 -1.019330 59 1 0 -6.218850 -2.104348 -1.287793 60 6 0 3.944069 -2.546399 -0.716068 61 6 0 -0.913215 -3.762085 0.945314 62 6 0 3.017716 -2.744876 -1.931887 63 1 0 2.742225 -3.800303 -2.021559 64 1 0 2.103428 -2.160773 -1.836118 65 1 0 3.529764 -2.446988 -2.852168 66 6 0 3.257909 -3.050724 0.564476 67 1 0 2.336104 -2.506542 0.752332 68 1 0 3.016201 -4.113598 0.463791 69 1 0 3.922045 -2.933441 1.426864 70 6 0 -0.226052 -3.652981 -0.428737 71 1 0 -0.968908 -3.719999 -1.230403 72 1 0 0.320020 -2.718366 -0.531927 73 1 0 0.483604 -4.476423 -0.553909 74 6 0 0.120590 -3.680007 2.083944 75 1 0 0.618501 -2.711057 2.097733 76 1 0 -0.369964 -3.834817 3.049836 77 1 0 0.881620 -4.455914 1.958224 78 6 0 5.195231 -3.405394 -0.944376 79 1 0 5.724595 -3.128201 -1.860754 80 1 0 5.894742 -3.341986 -0.105580 81 1 0 4.891793 -4.451204 -1.042449 82 6 0 -1.577777 -5.143909 1.015699 83 1 0 -0.814009 -5.910627 0.861108 84 1 0 -2.039031 -5.333244 1.989079 85 1 0 -2.338134 -5.270329 0.239049 86 1 0 -1.171051 0.385243 -3.543829 87 1 0 -0.569561 2.043161 -3.089598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961271 0.0744392 0.0531212 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 6725.5027207085 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 = 6725.3939657939 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= 1.46D-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 -0.000018 -0.000002 -0.000052 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 4592 2058. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 799. Iteration 1 A^-1*A deviation from orthogonality is 5.89D-15 for 4514 3302. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471814 A.U. after 6 cycles NFock= 6 Conv=0.65D-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 -0.000000732 0.000002426 -0.000001528 2 17 -0.000012090 0.000008092 0.000001677 3 8 -0.000000111 0.000000843 0.000000409 4 8 -0.000000447 0.000000788 0.000005149 5 7 -0.000001428 0.000000469 -0.000002046 6 7 -0.000001842 0.000001222 -0.000000653 7 6 -0.000000456 -0.000000453 -0.000001733 8 6 0.000000237 -0.000001257 -0.000000704 9 6 -0.000000631 -0.000000998 -0.000002927 10 1 0.000000318 -0.000000832 -0.000001086 11 6 -0.000000914 -0.000002617 -0.000005780 12 6 -0.000002541 -0.000001779 -0.000006150 13 1 -0.000001243 -0.000001043 -0.000003335 14 6 -0.000001950 -0.000001072 -0.000003978 15 6 -0.000002897 -0.000000796 -0.000004985 16 1 -0.000001738 -0.000000442 -0.000002812 17 6 -0.000004356 0.000000348 -0.000004014 18 1 -0.000002409 0.000000455 -0.000001283 19 6 -0.000004746 -0.000000705 -0.000007029 20 1 -0.000002734 -0.000000266 -0.000002944 21 1 -0.000001458 -0.000000906 -0.000003615 22 6 -0.000006818 -0.000000088 -0.000007223 23 1 -0.000003382 0.000000535 -0.000002528 24 1 -0.000003074 -0.000000325 -0.000003772 25 6 -0.000004829 0.000000004 -0.000005605 26 1 -0.000002522 0.000000126 -0.000002368 27 1 -0.000001474 -0.000000490 -0.000002740 28 6 -0.000004451 0.000001232 -0.000002576 29 1 -0.000001181 0.000000395 -0.000000720 30 1 -0.000002468 0.000000976 -0.000000550 31 6 -0.000002739 0.000000113 -0.000002209 32 1 -0.000000755 -0.000000723 -0.000001511 33 6 -0.000001975 0.000002212 0.000002388 34 1 -0.000000455 0.000000796 0.000000714 35 6 -0.000000657 0.000002652 0.000004886 36 6 -0.000000272 0.000003728 0.000006877 37 1 -0.000000513 0.000002176 0.000002571 38 6 0.000000128 0.000005142 0.000009543 39 6 0.000001931 0.000004142 0.000010212 40 1 0.000000711 0.000001908 0.000005071 41 6 0.000000932 0.000002948 0.000008622 42 6 0.000001233 0.000002448 0.000005477 43 8 0.000000014 -0.000004179 0.000000872 44 1 0.000000636 0.000002518 0.000004437 45 1 -0.000000622 -0.000001118 -0.000002939 46 6 0.000002178 -0.000003688 -0.000005326 47 6 0.000005209 -0.000003268 -0.000003283 48 1 0.000000239 -0.000001078 -0.000002639 49 6 0.000003720 -0.000004204 -0.000006739 50 6 0.000004134 -0.000004373 -0.000004819 51 6 0.000001035 -0.000004936 -0.000008812 52 6 0.000004944 -0.000005849 -0.000005227 53 1 0.000003733 -0.000002172 -0.000001147 54 6 0.000001902 -0.000005767 -0.000009948 55 1 0.000000086 -0.000001726 -0.000004130 56 6 0.000003043 -0.000006098 -0.000008064 57 1 0.000002463 -0.000002497 -0.000001804 58 1 -0.000000266 -0.000002427 -0.000004706 59 1 0.000001160 -0.000002950 -0.000003572 60 6 0.000003335 0.000002439 0.000009150 61 6 0.000001679 0.000000257 0.000002488 62 6 0.000005348 0.000001073 0.000007923 63 1 0.000002502 -0.000000078 0.000003351 64 1 0.000001753 -0.000000058 0.000002439 65 1 0.000002853 0.000000282 0.000003290 66 6 0.000001175 0.000003395 0.000008522 67 1 0.000000133 0.000001725 0.000002465 68 1 0.000000904 0.000001028 0.000003635 69 1 -0.000000047 0.000001998 0.000003992 70 6 0.000003923 -0.000000759 0.000002179 71 1 0.000003180 0.000000498 0.000002881 72 1 0.000000366 -0.000001769 0.000001563 73 1 0.000001306 0.000001823 0.000002172 74 6 -0.000000786 0.000003440 0.000002534 75 1 -0.000002423 -0.000005014 0.000002065 76 1 -0.000000734 0.000001351 -0.000000686 77 1 -0.000000698 0.000002264 0.000002290 78 6 0.000004154 0.000003894 0.000012281 79 1 0.000002420 0.000001468 0.000005197 80 1 0.000001138 0.000002077 0.000005478 81 1 0.000002084 0.000001199 0.000005103 82 6 0.000001680 0.000000593 0.000001847 83 1 0.000000262 0.000002195 0.000001794 84 1 0.000000701 0.000000421 -0.000001453 85 1 0.000003416 -0.000000258 0.000002768 86 1 0.000002271 -0.000002044 -0.000001138 87 1 0.000001294 -0.000001015 -0.000001476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012281 RMS 0.000003422 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 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00015 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=6.084577286D-13 Lambda=-1.01475932D-08. Linear search not attempted -- option 19 set. TrRot= 0.000022 0.000015 0.000030 0.000001 0.000006 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74113 0.00000 0.00000 0.00004 0.00005 0.74118 Y1 0.91519 0.00000 0.00000 -0.00002 0.00000 0.91518 Z1 -0.35960 0.00000 0.00000 0.00022 0.00024 -0.35935 X2 2.84985 -0.00001 0.00000 0.00053 0.00059 2.85043 Y2 2.51409 0.00001 0.00000 0.00078 0.00080 2.51490 Z2 6.35459 0.00000 0.00000 -0.00018 -0.00017 6.35442 X3 -0.52241 0.00000 0.00000 0.00014 0.00017 -0.52224 Y3 -1.83789 0.00000 0.00000 0.00004 0.00005 -1.83784 Z3 1.39885 0.00000 0.00000 0.00044 0.00048 1.39932 X4 3.81614 0.00000 0.00000 0.00005 0.00007 3.81621 Y4 -0.90204 0.00000 0.00000 0.00005 0.00007 -0.90197 Z4 -0.41779 0.00001 0.00000 0.00024 0.00024 -0.41754 X5 -1.95025 0.00000 0.00000 0.00014 0.00016 -1.95008 Y5 2.96892 0.00000 0.00000 0.00006 0.00007 2.96899 Z5 1.06794 0.00000 0.00000 0.00029 0.00034 1.06827 X6 2.49402 0.00000 0.00000 -0.00003 -0.00001 2.49401 Y6 4.08761 0.00000 0.00000 0.00004 0.00006 4.08767 Z6 -0.37813 0.00000 0.00000 -0.00022 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0.00024 -6.28469 Z80 -0.19659 0.00001 0.00000 0.00088 0.00085 -0.19574 X81 9.27026 0.00000 0.00000 0.00012 0.00014 9.27040 Y81 -8.38537 0.00000 0.00000 -0.00005 -0.00002 -8.38540 Z81 -1.96970 0.00001 0.00000 0.00110 0.00108 -1.96862 X82 -2.95503 0.00000 0.00000 -0.00068 -0.00063 -2.95566 Y82 -9.73038 0.00000 0.00000 0.00009 0.00010 -9.73029 Z82 1.90865 0.00000 0.00000 -0.00185 -0.00181 1.90684 X83 -1.50746 0.00000 0.00000 -0.00087 -0.00082 -1.50828 Y83 -11.17510 0.00000 0.00000 0.00002 0.00004 -11.17507 Z83 1.61698 0.00000 0.00000 -0.00241 -0.00237 1.61460 X84 -3.82723 0.00000 0.00000 -0.00076 -0.00070 -3.82792 Y84 -10.09155 0.00000 0.00000 -0.00055 -0.00054 -10.09210 Z84 3.74715 0.00000 0.00000 -0.00203 -0.00198 3.74517 X85 -4.39000 0.00000 0.00000 -0.00068 -0.00064 -4.39064 Y85 -9.97251 0.00000 0.00000 0.00088 0.00089 -9.97162 Z85 0.43966 0.00000 0.00000 -0.00196 -0.00190 0.43776 X86 -2.20822 0.00000 0.00000 -0.00001 -0.00003 -2.20824 Y86 0.72479 0.00000 0.00000 -0.00011 -0.00010 0.72469 Z86 -6.70153 0.00000 0.00000 0.00022 0.00026 -6.70126 X87 -1.08100 0.00000 0.00000 0.00003 0.00001 -1.08099 Y87 3.86050 0.00000 0.00000 -0.00014 -0.00012 3.86038 Z87 -5.84057 0.00000 0.00000 0.00028 0.00032 -5.84025 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002373 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy= 6.461716D-09 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 0.392826 0.483343 -0.189098 2 17 0 1.514382 1.328592 3.362285 3 8 0 -0.279148 -0.971065 0.742903 4 8 0 2.017269 -0.482937 -0.220721 5 7 0 -1.027574 1.574661 0.566961 6 7 0 1.325189 2.159475 -0.200829 7 6 0 -1.534966 -1.263716 0.983678 8 6 0 -1.928837 -2.628165 1.122203 9 6 0 -3.250578 -2.875452 1.445246 10 1 0 -3.582324 -3.900252 1.549725 11 6 0 -4.202237 -1.864759 1.656639 12 6 0 -3.826884 -0.556618 1.525977 13 1 0 -4.537740 0.248129 1.675037 14 6 0 -2.504336 -0.243363 1.159537 15 6 0 -2.134795 1.126580 1.066278 16 1 0 -2.849404 1.842722 1.466219 17 6 0 -0.658620 2.986384 0.802980 18 1 0 -0.171311 2.991128 1.786330 19 6 0 -1.784243 4.015009 0.791193 20 1 0 -2.514143 3.810413 1.576385 21 1 0 -2.314167 3.978966 -0.167277 22 6 0 -1.198692 5.413232 1.012784 23 1 0 -0.782775 5.468895 2.025337 24 1 0 -1.999771 6.153681 0.957028 25 6 0 -0.105117 5.739142 -0.002316 26 1 0 0.321185 6.723326 0.204212 27 1 0 -0.541828 5.786101 -1.006698 28 6 0 1.010757 4.690284 0.010708 29 1 0 1.742272 4.931771 -0.763946 30 1 0 1.528092 4.704615 0.977397 31 6 0 0.411255 3.311191 -0.225846 32 1 0 -0.055180 3.306644 -1.219515 33 6 0 2.606705 2.314377 -0.273335 34 1 0 2.990626 3.331704 -0.292347 35 6 0 3.593337 1.289869 -0.359337 36 6 0 4.941372 1.698005 -0.461778 37 1 0 5.174822 2.757062 -0.431132 38 6 0 5.930499 0.765370 -0.604929 39 6 0 5.582279 -0.595214 -0.674591 40 1 0 6.385128 -1.306847 -0.818328 41 6 0 4.283909 -1.057549 -0.579639 42 6 0 3.246742 -0.087601 -0.383396 43 8 0 -0.110723 0.347044 -1.695589 44 1 0 6.968969 1.061782 -0.683084 45 1 0 -5.219769 -2.128268 1.915715 46 6 0 -2.392362 1.456683 -2.162746 47 6 0 -1.190634 1.195708 -2.826103 48 1 0 -2.584046 2.467134 -1.816534 49 6 0 -3.405165 0.481805 -1.920154 50 6 0 -3.151468 -0.899228 -2.051856 51 6 0 -4.687613 0.902917 -1.513176 52 6 0 -4.158559 -1.817358 -1.819503 53 1 0 -2.157860 -1.244571 -2.311805 54 6 0 -5.695371 -0.019421 -1.311791 55 1 0 -4.879585 1.961965 -1.379245 56 6 0 -5.431594 -1.380502 -1.463340 57 1 0 -3.951788 -2.877134 -1.903156 58 1 0 -6.684052 0.312332 -1.019249 59 1 0 -6.218927 -2.104024 -1.287602 60 6 0 3.943864 -2.546778 -0.715703 61 6 0 -0.913739 -3.762020 0.944964 62 6 0 3.017549 -2.745334 -1.931538 63 1 0 2.741961 -3.800747 -2.021084 64 1 0 2.103310 -2.161134 -1.835889 65 1 0 3.529667 -2.447614 -2.851835 66 6 0 3.257603 -3.050876 0.564878 67 1 0 2.335845 -2.506581 0.752634 68 1 0 3.015796 -4.113739 0.464311 69 1 0 3.921719 -2.933554 1.427278 70 6 0 -0.226435 -3.652610 -0.428986 71 1 0 -0.969242 -3.719129 -1.230729 72 1 0 0.319893 -2.718113 -0.531793 73 1 0 0.483009 -4.476191 -0.554399 74 6 0 0.119987 -3.680572 2.083689 75 1 0 0.618106 -2.711748 2.097864 76 1 0 -0.370675 -3.835616 3.049482 77 1 0 0.880865 -4.456588 1.957753 78 6 0 5.194962 -3.405910 -0.943839 79 1 0 5.724379 -3.128900 -1.860243 80 1 0 5.894451 -3.342426 -0.105030 81 1 0 4.891442 -4.451710 -1.041762 82 6 0 -1.578619 -5.143708 1.014816 83 1 0 -0.815021 -5.910531 0.859949 84 1 0 -2.039937 -5.333315 1.988104 85 1 0 -2.338985 -5.269655 0.238110 86 1 0 -1.171020 0.385200 -3.543738 87 1 0 -0.569362 2.043060 -3.089508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961284 0.0744406 0.0531208 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 6725.5266834027 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 = 6725.4179260878 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= 1.46D-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 0.000015 -0.000001 0.000045 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 5018. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 2196 625. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 5018. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 4852 2068. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471801 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000000505 -0.000001377 0.000002053 2 17 -0.000012205 0.000007217 0.000002867 3 8 -0.000001581 0.000000463 0.000000385 4 8 0.000001989 0.000003063 0.000003973 5 7 -0.000004044 -0.000001039 -0.000004775 6 7 -0.000001858 0.000001022 0.000001037 7 6 -0.000001213 0.000000005 -0.000001299 8 6 -0.000000284 0.000000154 -0.000001040 9 6 0.000000247 -0.000001550 -0.000003115 10 1 0.000000070 -0.000000504 -0.000001054 11 6 -0.000002080 -0.000001301 -0.000005411 12 6 -0.000002084 -0.000001587 -0.000006215 13 1 -0.000001447 -0.000000736 -0.000003364 14 6 -0.000002200 -0.000000846 -0.000004338 15 6 -0.000003153 -0.000000639 -0.000004641 16 1 -0.000001787 -0.000000345 -0.000002675 17 6 -0.000004009 0.000000324 -0.000003902 18 1 -0.000002474 0.000000873 -0.000001433 19 6 -0.000005346 -0.000000853 -0.000006842 20 1 -0.000002123 -0.000000221 -0.000003765 21 1 -0.000001055 -0.000000740 -0.000002524 22 6 -0.000006288 0.000000241 -0.000007138 23 1 -0.000003545 0.000000544 -0.000003013 24 1 -0.000002567 -0.000000381 -0.000003795 25 6 -0.000005405 -0.000000087 -0.000005618 26 1 -0.000002620 0.000000330 -0.000002361 27 1 -0.000001233 -0.000000591 -0.000002284 28 6 -0.000004067 0.000000875 -0.000002711 29 1 -0.000001483 0.000000314 -0.000000481 30 1 -0.000002470 0.000000927 -0.000001059 31 6 -0.000002628 0.000000344 -0.000002625 32 1 0.000000012 -0.000000229 -0.000000962 33 6 -0.000001668 0.000001988 0.000002261 34 1 -0.000001594 0.000001084 0.000000935 35 6 -0.000000746 0.000002806 0.000005138 36 6 -0.000001697 0.000004076 0.000007051 37 1 -0.000001073 0.000001009 0.000002652 38 6 0.000000235 0.000003771 0.000009557 39 6 0.000000785 0.000004452 0.000010250 40 1 0.000001167 0.000001921 0.000004962 41 6 0.000002569 0.000003526 0.000008178 42 6 -0.000000328 0.000002719 0.000005927 43 8 0.000005426 0.000000619 -0.000002001 44 1 -0.000000720 0.000001797 0.000004620 45 1 -0.000000619 -0.000000936 -0.000002911 46 6 0.000002557 -0.000004156 -0.000005771 47 6 0.000002300 -0.000003706 -0.000003283 48 1 0.000000368 -0.000001965 -0.000002893 49 6 0.000001967 -0.000004921 -0.000006156 50 6 0.000004109 -0.000004559 -0.000004582 51 6 0.000002111 -0.000005536 -0.000009161 52 6 0.000004275 -0.000004606 -0.000005817 53 1 0.000000656 -0.000001186 -0.000001014 54 6 0.000002214 -0.000006093 -0.000009853 55 1 0.000000274 -0.000002440 -0.000004275 56 6 0.000003756 -0.000005728 -0.000008231 57 1 0.000002139 -0.000001777 -0.000001663 58 1 0.000001043 -0.000002792 -0.000004957 59 1 0.000001851 -0.000002340 -0.000003638 60 6 0.000003007 0.000003195 0.000009268 61 6 0.000000997 0.000000218 0.000001363 62 6 0.000005638 0.000000680 0.000007638 63 1 0.000002858 0.000000625 0.000003433 64 1 0.000002155 0.000000121 0.000002113 65 1 0.000002674 0.000000056 0.000003633 66 6 0.000001669 0.000003372 0.000008387 67 1 0.000000239 0.000000729 0.000002745 68 1 0.000001141 0.000001554 0.000003742 69 1 -0.000000152 0.000001914 0.000003776 70 6 0.000003350 -0.000000318 0.000003670 71 1 0.000001005 -0.000001838 -0.000001355 72 1 0.000002047 0.000001619 0.000000933 73 1 0.000002294 -0.000001660 0.000001925 74 6 -0.000000644 0.000000867 0.000004631 75 1 0.000001098 0.000006898 0.000000899 76 1 -0.000001129 0.000000787 0.000003023 77 1 0.000000742 0.000000004 0.000002332 78 6 0.000004510 0.000003379 0.000012058 79 1 0.000002173 0.000001141 0.000005340 80 1 0.000001118 0.000002042 0.000005390 81 1 0.000002333 0.000001542 0.000005222 82 6 0.000003042 -0.000001225 0.000002203 83 1 0.000002299 -0.000001860 0.000001555 84 1 0.000000012 -0.000000248 0.000002514 85 1 -0.000000163 -0.000001080 -0.000001959 86 1 0.000002372 -0.000001426 -0.000000802 87 1 0.000001394 -0.000001786 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012205 RMS 0.000003436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 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 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=6.081801729D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000021 -0.000014 -0.000027 -0.000001 -0.000005 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74118 0.00000 0.00000 -0.00003 -0.00005 0.74113 Y1 0.91518 0.00000 0.00000 0.00003 0.00001 0.91520 Z1 -0.35935 0.00000 0.00000 -0.00021 -0.00024 -0.35959 X2 2.85043 -0.00001 0.00000 -0.00053 -0.00058 2.84986 Y2 2.51490 0.00001 0.00000 -0.00071 -0.00073 2.51417 Z2 6.35442 0.00000 0.00000 0.00019 0.00018 6.35459 X3 -0.52224 0.00000 0.00000 -0.00014 -0.00017 -0.52241 Y3 -1.83784 0.00000 0.00000 -0.00003 -0.00004 -1.83788 Z3 1.39932 0.00000 0.00000 -0.00043 -0.00046 1.39886 X4 3.81621 0.00000 0.00000 -0.00005 -0.00007 3.81614 Y4 -0.90197 0.00000 0.00000 -0.00004 -0.00006 -0.90203 Z4 -0.41754 0.00000 0.00000 -0.00023 -0.00024 -0.41778 X5 -1.95008 0.00000 0.00000 -0.00012 -0.00015 -1.95023 Y5 2.96899 0.00000 0.00000 -0.00004 -0.00006 2.96893 Z5 1.06827 0.00000 0.00000 -0.00028 -0.00031 1.06796 X6 2.49401 0.00000 0.00000 0.00003 0.00002 2.49403 Y6 4.08767 0.00000 0.00000 -0.00004 -0.00005 4.08762 Z6 -0.37833 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0.00000 -0.00001 0.00001 -2.20823 Y86 0.72469 0.00000 0.00000 0.00012 0.00011 0.72480 Z86 -6.70126 0.00000 0.00000 -0.00021 -0.00024 -6.70151 X87 -1.08099 0.00000 0.00000 -0.00006 -0.00004 -1.08103 Y87 3.86038 0.00000 0.00000 0.00015 0.00014 3.86052 Z87 -5.84025 0.00000 0.00000 -0.00027 -0.00030 -5.84055 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002168 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-1.530220D-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 0.392781 0.483400 -0.189190 2 17 0 1.514017 1.328284 3.362417 3 8 0 -0.279132 -0.971106 0.742667 4 8 0 2.017294 -0.482788 -0.220846 5 7 0 -1.027751 1.574556 0.566858 6 7 0 1.325048 2.159574 -0.200669 7 6 0 -1.534902 -1.263864 0.983537 8 6 0 -1.928586 -2.628349 1.122253 9 6 0 -3.250308 -2.875771 1.445264 10 1 0 -3.581922 -3.900603 1.549862 11 6 0 -4.202103 -1.865170 1.656514 12 6 0 -3.826899 -0.556994 1.525782 13 1 0 -4.537848 0.247680 1.674793 14 6 0 -2.504381 -0.243608 1.159340 15 6 0 -2.134963 1.126367 1.066102 16 1 0 -2.849651 1.842438 1.466029 17 6 0 -0.658905 2.986288 0.803012 18 1 0 -0.171691 2.990991 1.786409 19 6 0 -1.784583 4.014852 0.791199 20 1 0 -2.514549 3.810148 1.576298 21 1 0 -2.314406 3.978863 -0.167325 22 6 0 -1.199127 5.413087 1.012969 23 1 0 -0.783305 5.468682 2.025564 24 1 0 -2.000238 6.153498 0.957206 25 6 0 -0.105480 5.739144 -0.002003 26 1 0 0.320747 6.723335 0.204646 27 1 0 -0.542103 5.786162 -1.006418 28 6 0 1.010451 4.690347 0.011033 29 1 0 1.742016 4.931938 -0.763540 30 1 0 1.527703 4.704631 0.977765 31 6 0 0.411049 3.311237 -0.225684 32 1 0 -0.055286 3.306737 -1.219399 33 6 0 2.606561 2.314559 -0.273072 34 1 0 2.990415 3.331913 -0.291949 35 6 0 3.593258 1.290124 -0.359138 36 6 0 4.941272 1.698353 -0.461459 37 1 0 5.174657 2.757418 -0.430639 38 6 0 5.930458 0.765798 -0.604715 39 6 0 5.582323 -0.594793 -0.674607 40 1 0 6.385222 -1.306354 -0.818428 41 6 0 4.283981 -1.057220 -0.579774 42 6 0 3.246745 -0.087364 -0.383417 43 8 0 -0.110651 0.347230 -1.695736 44 1 0 6.968912 1.062281 -0.682782 45 1 0 -5.219612 -2.128779 1.915581 46 6 0 -2.392471 1.456608 -2.162810 47 6 0 -1.190726 1.195745 -2.826181 48 1 0 -2.584228 2.467037 -1.816578 49 6 0 -3.405218 0.481662 -1.920256 50 6 0 -3.151452 -0.899352 -2.052006 51 6 0 -4.687685 0.902693 -1.513258 52 6 0 -4.158495 -1.817541 -1.819679 53 1 0 -2.157835 -1.244636 -2.311984 54 6 0 -5.695393 -0.019703 -1.311893 55 1 0 -4.879710 1.961727 -1.379290 56 6 0 -5.431548 -1.380764 -1.463489 57 1 0 -3.951672 -2.877302 -1.903375 58 1 0 -6.684086 0.311991 -1.019331 59 1 0 -6.218841 -2.104332 -1.287767 60 6 0 3.944039 -2.546453 -0.716035 61 6 0 -0.913284 -3.762070 0.945285 62 6 0 3.017696 -2.744933 -1.931859 63 1 0 2.742194 -3.800358 -2.021522 64 1 0 2.103413 -2.160820 -1.836105 65 1 0 3.529754 -2.447061 -2.852139 66 6 0 3.257861 -3.050753 0.564509 67 1 0 2.336062 -2.506555 0.752350 68 1 0 3.016138 -4.113625 0.463834 69 1 0 3.921990 -2.933470 1.426902 70 6 0 -0.226116 -3.652948 -0.428763 71 1 0 -0.968975 -3.719914 -1.230430 72 1 0 0.319987 -2.718349 -0.531924 73 1 0 0.483510 -4.476411 -0.553959 74 6 0 0.120521 -3.680046 2.083918 75 1 0 0.618453 -2.711107 2.097735 76 1 0 -0.370038 -3.834871 3.049805 77 1 0 0.881535 -4.455965 1.958178 78 6 0 5.195193 -3.405467 -0.944320 79 1 0 5.724567 -3.128295 -1.860699 80 1 0 5.894698 -3.342054 -0.105520 81 1 0 4.891743 -4.451274 -1.042379 82 6 0 -1.577880 -5.143878 1.015634 83 1 0 -0.814132 -5.910611 0.861019 84 1 0 -2.039136 -5.333230 1.989009 85 1 0 -2.338242 -5.270257 0.238983 86 1 0 -1.171050 0.385247 -3.543825 87 1 0 -0.569550 2.043163 -3.089598 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961272 0.0744394 0.0531212 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 6725.5053476610 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 = 6725.3965924784 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= 1.46D-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 -0.000013 0.000002 -0.000039 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 5012. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 2759 285. Iteration 1 A^-1*A deviation from unit magnitude is 1.19D-14 for 5012. Iteration 1 A^-1*A deviation from orthogonality is 4.20D-15 for 4272 795. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471812 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000001469 0.000000891 0.000000406 2 17 -0.000012077 0.000007931 0.000001718 3 8 -0.000000343 0.000001419 -0.000000108 4 8 0.000000081 0.000000493 0.000004575 5 7 -0.000002186 0.000000110 -0.000002560 6 7 -0.000002069 0.000001155 0.000000133 7 6 -0.000000544 -0.000000404 -0.000001682 8 6 0.000000410 -0.000001106 -0.000000634 9 6 -0.000000662 -0.000001139 -0.000002927 10 1 0.000000246 -0.000000702 -0.000001053 11 6 -0.000001040 -0.000002354 -0.000005781 12 6 -0.000002712 -0.000001922 -0.000006111 13 1 -0.000001274 -0.000001066 -0.000003293 14 6 -0.000001780 -0.000001035 -0.000004226 15 6 -0.000002941 -0.000000601 -0.000004982 16 1 -0.000001755 -0.000000468 -0.000002776 17 6 -0.000004293 0.000000163 -0.000004048 18 1 -0.000002307 0.000000485 -0.000001134 19 6 -0.000004701 -0.000000508 -0.000006929 20 1 -0.000002946 -0.000000248 -0.000002755 21 1 -0.000001653 -0.000000903 -0.000003796 22 6 -0.000006854 -0.000000189 -0.000007255 23 1 -0.000003318 0.000000526 -0.000002322 24 1 -0.000003230 -0.000000213 -0.000003782 25 6 -0.000004841 0.000000108 -0.000005581 26 1 -0.000002532 0.000000111 -0.000002361 27 1 -0.000001525 -0.000000484 -0.000002917 28 6 -0.000004405 0.000001014 -0.000002640 29 1 -0.000001038 0.000000394 -0.000000858 30 1 -0.000002364 0.000000953 -0.000000413 31 6 -0.000002661 0.000000099 -0.000002332 32 1 -0.000000737 -0.000000618 -0.000001654 33 6 -0.000001270 0.000001970 0.000002408 34 1 -0.000000541 0.000000898 0.000000706 35 6 -0.000000808 0.000003098 0.000004970 36 6 0.000000063 0.000003681 0.000006855 37 1 -0.000000437 0.000002309 0.000002582 38 6 0.000000045 0.000005542 0.000009571 39 6 0.000001915 0.000003869 0.000010207 40 1 0.000000728 0.000001985 0.000005065 41 6 0.000001024 0.000002905 0.000008516 42 6 0.000000573 0.000002029 0.000005667 43 8 0.000002099 -0.000001747 -0.000000741 44 1 0.000000701 0.000002588 0.000004450 45 1 -0.000000823 -0.000001152 -0.000002893 46 6 0.000002065 -0.000003828 -0.000005403 47 6 0.000004265 -0.000003946 -0.000002899 48 1 0.000000346 -0.000001224 -0.000002721 49 6 0.000003298 -0.000004391 -0.000006555 50 6 0.000004046 -0.000004428 -0.000004694 51 6 0.000001450 -0.000005083 -0.000008938 52 6 0.000004761 -0.000005507 -0.000005410 53 1 0.000003046 -0.000001912 -0.000001073 54 6 0.000001911 -0.000005989 -0.000009954 55 1 0.000000170 -0.000001955 -0.000004166 56 6 0.000003275 -0.000005938 -0.000008115 57 1 0.000002352 -0.000002267 -0.000001765 58 1 0.000000140 -0.000002573 -0.000004805 59 1 0.000001318 -0.000002828 -0.000003599 60 6 0.000003315 0.000002489 0.000009155 61 6 0.000001744 0.000000074 0.000002502 62 6 0.000005267 0.000001056 0.000007911 63 1 0.000002472 -0.000000161 0.000003333 64 1 0.000001809 0.000000030 0.000002484 65 1 0.000002895 0.000000310 0.000003214 66 6 0.000001063 0.000003437 0.000008585 67 1 0.000000280 0.000001485 0.000002462 68 1 0.000000878 0.000001013 0.000003661 69 1 -0.000000029 0.000001980 0.000004005 70 6 0.000003904 -0.000000544 0.000002399 71 1 0.000003072 0.000000209 0.000002619 72 1 0.000000469 -0.000001615 0.000001537 73 1 0.000001445 0.000001527 0.000002135 74 6 -0.000000772 0.000003374 0.000002674 75 1 -0.000002293 -0.000004451 0.000001994 76 1 -0.000000719 0.000001346 -0.000000544 77 1 -0.000000568 0.000002124 0.000002304 78 6 0.000004097 0.000003896 0.000012298 79 1 0.000002435 0.000001496 0.000005152 80 1 0.000001156 0.000002062 0.000005506 81 1 0.000002053 0.000001167 0.000005104 82 6 0.000001784 0.000000609 0.000001887 83 1 0.000000443 0.000001928 0.000001766 84 1 0.000000686 0.000000415 -0.000001278 85 1 0.000003183 -0.000000299 0.000002483 86 1 0.000002174 -0.000001933 -0.000001213 87 1 0.000001567 -0.000001021 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012298 RMS 0.000003398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 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 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=2.869399163D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000017 0.000011 0.000026 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74113 0.00000 0.00000 0.00003 0.00004 0.74117 Y1 0.91520 0.00000 0.00000 0.00002 0.00004 0.91523 Z1 -0.35959 0.00000 0.00000 0.00013 0.00015 -0.35944 X2 2.84986 -0.00001 0.00000 0.00030 0.00034 2.85020 Y2 2.51417 0.00001 0.00000 0.00049 0.00050 2.51467 Z2 6.35459 0.00000 0.00000 -0.00015 -0.00014 6.35446 X3 -0.52241 0.00000 0.00000 0.00008 0.00010 -0.52230 Y3 -1.83788 0.00000 0.00000 0.00006 0.00007 -1.83781 Z3 1.39886 0.00000 0.00000 0.00024 0.00027 1.39913 X4 3.81614 0.00000 0.00000 0.00003 0.00005 3.81619 Y4 -0.90203 0.00000 0.00000 0.00004 0.00005 -0.90198 Z4 -0.41778 0.00000 0.00000 0.00012 0.00013 -0.41765 X5 -1.95023 0.00000 0.00000 0.00008 0.00010 -1.95013 Y5 2.96893 0.00000 0.00000 0.00007 0.00008 2.96901 Z5 1.06796 0.00000 0.00000 0.00016 0.00020 1.06816 X6 2.49403 0.00000 0.00000 0.00002 0.00003 2.49405 Y6 4.08762 0.00000 0.00000 0.00004 0.00005 4.08767 Z6 -0.37814 0.00000 0.00000 -0.00007 -0.00006 -0.37820 X7 -2.89430 0.00000 0.00000 0.00006 0.00008 -2.89421 Y7 -2.39797 0.00000 0.00000 0.00007 0.00008 -2.39789 Z7 1.85175 0.00000 0.00000 0.00017 0.00021 1.85196 X8 -3.63127 0.00000 0.00000 -0.00006 -0.00002 -3.63130 Y8 -4.97868 0.00000 0.00000 0.00008 0.00008 -4.97860 Z8 2.11191 0.00000 0.00000 -0.00011 -0.00007 2.11183 X9 -6.12816 0.00000 0.00000 -0.00004 0.00000 -6.12816 Y9 -5.45353 0.00000 0.00000 0.00012 0.00013 -5.45340 Z9 2.71997 0.00000 0.00000 0.00002 0.00007 2.72003 X10 -6.74958 0.00000 0.00000 -0.00011 -0.00007 -6.74965 Y10 -7.39202 0.00000 0.00000 0.00013 0.00013 -7.39189 Z10 2.91609 0.00000 0.00000 -0.00016 -0.00011 2.91598 X11 -7.93245 0.00000 0.00000 0.00007 0.00010 -7.93235 Y11 -3.54901 0.00000 0.00000 0.00015 0.00015 -3.54886 Z11 3.11866 -0.00001 0.00000 0.00030 0.00036 3.11902 X12 -7.23011 0.00000 0.00000 0.00013 0.00016 -7.22996 Y12 -1.07481 0.00000 0.00000 0.00014 0.00014 -1.07467 Z12 2.87350 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-3.39366 0.00000 0.00000 0.00004 0.00005 -3.39360 Y19 7.57619 0.00000 0.00000 0.00007 0.00007 7.57626 Z19 1.49311 -0.00001 0.00000 -0.00004 0.00000 1.49311 X20 -4.77325 0.00000 0.00000 0.00010 0.00012 -4.77313 Y20 7.18473 0.00000 0.00000 0.00014 0.00014 7.18487 Z20 2.97537 0.00000 0.00000 0.00004 0.00008 2.97545 X21 -4.39316 0.00000 0.00000 -0.00003 -0.00002 -4.39318 Y21 7.50634 0.00000 0.00000 -0.00007 -0.00006 7.50628 Z21 -0.31911 0.00000 0.00000 0.00000 0.00004 -0.31907 X22 -2.29504 -0.00001 0.00000 0.00001 0.00002 -2.29501 Y22 10.22133 0.00000 0.00000 0.00011 0.00012 10.22144 Z22 1.91451 -0.00001 0.00000 -0.00025 -0.00022 1.91430 X23 -1.51115 0.00000 0.00000 0.00007 0.00009 -1.51106 Y23 10.32757 0.00000 0.00000 0.00025 0.00026 10.32783 Z23 3.82875 0.00000 0.00000 -0.00028 -0.00025 3.82850 X24 -3.81273 0.00000 0.00000 -0.00002 -0.00001 -3.81274 Y24 11.61633 0.00000 0.00000 0.00008 0.00008 11.61641 Z24 1.80860 0.00000 0.00000 -0.00029 -0.00025 1.80834 X25 -0.22846 0.00000 0.00000 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0.72480 0.00000 0.00000 -0.00010 -0.00009 0.72471 Z86 -6.70151 0.00000 0.00000 0.00016 0.00020 -6.70131 X87 -1.08103 0.00000 0.00000 -0.00009 -0.00010 -1.08113 Y87 3.86052 0.00000 0.00000 -0.00007 -0.00006 3.86046 Z87 -5.84055 0.00000 0.00000 0.00012 0.00015 -5.84040 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001812 0.001800 NO RMS Displacement 0.000342 0.001200 YES Predicted change in Energy= 4.540736D-09 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 0.392825 0.483373 -0.189141 2 17 0 1.514248 1.328485 3.362310 3 8 0 -0.279174 -0.971049 0.742801 4 8 0 2.017267 -0.482927 -0.220773 5 7 0 -1.027604 1.574671 0.566900 6 7 0 1.325206 2.159487 -0.200750 7 6 0 -1.534978 -1.263704 0.983632 8 6 0 -1.928822 -2.628155 1.122219 9 6 0 -3.250552 -2.875451 1.445297 10 1 0 -3.582280 -3.900253 1.549821 11 6 0 -4.202222 -1.864764 1.656676 12 6 0 -3.826889 -0.556621 1.525975 13 1 0 -4.537751 0.248120 1.675034 14 6 0 -2.504353 -0.243359 1.159496 15 6 0 -2.134821 1.126585 1.066221 16 1 0 -2.849432 1.842723 1.466165 17 6 0 -0.658662 2.986395 0.802943 18 1 0 -0.171415 2.991140 1.786324 19 6 0 -1.784282 4.015023 0.791085 20 1 0 -2.514236 3.810425 1.576225 21 1 0 -2.314138 3.978985 -0.167421 22 6 0 -1.198741 5.413243 1.012722 23 1 0 -0.782888 5.468899 2.025301 24 1 0 -1.999814 6.153694 0.956919 25 6 0 -0.105102 5.739156 -0.002308 26 1 0 0.321189 6.723337 0.204252 27 1 0 -0.541751 5.786120 -1.006716 28 6 0 1.010768 4.690295 0.010781 29 1 0 1.742330 4.931782 -0.763829 30 1 0 1.528045 4.704622 0.977500 31 6 0 0.411277 3.311204 -0.225814 32 1 0 -0.055098 3.306660 -1.219512 33 6 0 2.606727 2.314382 -0.273199 34 1 0 2.990652 3.331708 -0.292161 35 6 0 3.593354 1.289873 -0.359207 36 6 0 4.941396 1.698003 -0.461574 37 1 0 5.174854 2.757056 -0.430848 38 6 0 5.930519 0.765369 -0.604755 39 6 0 5.582290 -0.595207 -0.674521 40 1 0 6.385139 -1.306836 -0.818281 41 6 0 4.283915 -1.057538 -0.579644 42 6 0 3.246747 -0.087594 -0.383372 43 8 0 -0.110652 0.347159 -1.695665 44 1 0 6.968994 1.061777 -0.682855 45 1 0 -5.219744 -2.128280 1.915780 46 6 0 -2.392393 1.456670 -2.162770 47 6 0 -1.190667 1.195728 -2.826143 48 1 0 -2.584108 2.467121 -1.816576 49 6 0 -3.405166 0.481765 -1.920162 50 6 0 -3.151428 -0.899263 -2.051838 51 6 0 -4.687627 0.902845 -1.513192 52 6 0 -4.158494 -1.817419 -1.819474 53 1 0 -2.157810 -1.244581 -2.311780 54 6 0 -5.695359 -0.019519 -1.311793 55 1 0 -4.879631 1.961890 -1.379279 56 6 0 -5.431542 -1.380595 -1.463318 57 1 0 -3.951691 -2.877190 -1.903108 58 1 0 -6.684049 0.312210 -1.019257 59 1 0 -6.218853 -2.104138 -1.287569 60 6 0 3.943865 -2.546757 -0.715797 61 6 0 -0.913703 -3.761998 0.945017 62 6 0 3.017556 -2.745252 -1.931646 63 1 0 2.741976 -3.800662 -2.021248 64 1 0 2.103314 -2.161063 -1.835970 65 1 0 3.529676 -2.447482 -2.851926 66 6 0 3.257594 -3.050914 0.564755 67 1 0 2.335839 -2.506620 0.752531 68 1 0 3.015779 -4.113770 0.464136 69 1 0 3.921705 -2.933637 1.427164 70 6 0 -0.226441 -3.652654 -0.428961 71 1 0 -0.969271 -3.719240 -1.230679 72 1 0 0.319863 -2.718151 -0.531843 73 1 0 0.483016 -4.476228 -0.554345 74 6 0 0.120053 -3.680456 2.083711 75 1 0 0.618148 -2.711617 2.097815 76 1 0 -0.370581 -3.835454 3.049527 77 1 0 0.880945 -4.456462 1.957803 78 6 0 5.194962 -3.405882 -0.943967 79 1 0 5.724389 -3.128823 -1.860350 80 1 0 5.894442 -3.342450 -0.105148 81 1 0 4.891438 -4.451675 -1.041952 82 6 0 -1.578548 -5.143699 1.014971 83 1 0 -0.814936 -5.910515 0.860137 84 1 0 -2.039839 -5.333254 1.988283 85 1 0 -2.338929 -5.269714 0.238290 86 1 0 -1.171036 0.385206 -3.543762 87 1 0 -0.569442 2.043103 -3.089585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961284 0.0744407 0.0531210 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 6725.5282010118 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 = 6725.4194437319 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= 1.46D-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 0.000012 0.000001 0.000036 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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 5.29D-15 for 2196 625. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 821. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2196 625. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471803 A.U. after 6 cycles NFock= 6 Conv=0.47D-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 -0.000000479 -0.000000910 0.000001720 2 17 -0.000012207 0.000007273 0.000002710 3 8 -0.000001237 0.000000507 0.000000443 4 8 0.000001290 0.000002574 0.000004130 5 7 -0.000003649 -0.000000797 -0.000004578 6 7 -0.000001928 0.000001039 0.000000949 7 6 -0.000001173 -0.000000182 -0.000001368 8 6 -0.000000024 0.000000071 -0.000001111 9 6 -0.000000048 -0.000001550 -0.000003059 10 1 0.000000070 -0.000000471 -0.000001064 11 6 -0.000001944 -0.000001425 -0.000005480 12 6 -0.000002293 -0.000001703 -0.000006178 13 1 -0.000001470 -0.000000773 -0.000003349 14 6 -0.000002085 -0.000000874 -0.000004291 15 6 -0.000003156 -0.000000682 -0.000004665 16 1 -0.000001796 -0.000000356 -0.000002694 17 6 -0.000004019 0.000000244 -0.000003952 18 1 -0.000002391 0.000000793 -0.000001252 19 6 -0.000005210 -0.000000693 -0.000006792 20 1 -0.000002379 -0.000000211 -0.000003484 21 1 -0.000001272 -0.000000788 -0.000002892 22 6 -0.000006424 0.000000090 -0.000007152 23 1 -0.000003462 0.000000537 -0.000002733 24 1 -0.000002803 -0.000000256 -0.000003793 25 6 -0.000005303 0.000000002 -0.000005554 26 1 -0.000002611 0.000000306 -0.000002333 27 1 -0.000001327 -0.000000562 -0.000002524 28 6 -0.000004098 0.000000781 -0.000002715 29 1 -0.000001326 0.000000325 -0.000000616 30 1 -0.000002388 0.000000917 -0.000000823 31 6 -0.000002598 0.000000323 -0.000002546 32 1 -0.000000118 -0.000000257 -0.000001189 33 6 -0.000001532 0.000001962 0.000002315 34 1 -0.000001439 0.000001078 0.000000925 35 6 -0.000000759 0.000002922 0.000005100 36 6 -0.000001276 0.000003990 0.000007047 37 1 -0.000000907 0.000001329 0.000002644 38 6 0.000000174 0.000004193 0.000009593 39 6 0.000001136 0.000004308 0.000010248 40 1 0.000001098 0.000001978 0.000004985 41 6 0.000002117 0.000003374 0.000008266 42 6 0.000000086 0.000002572 0.000005839 43 8 0.000004718 -0.000000073 -0.000001658 44 1 -0.000000371 0.000001996 0.000004599 45 1 -0.000000785 -0.000000988 -0.000002884 46 6 0.000002466 -0.000004087 -0.000005730 47 6 0.000002599 -0.000003711 -0.000003186 48 1 0.000000418 -0.000001822 -0.000002861 49 6 0.000002055 -0.000004855 -0.000006184 50 6 0.000004135 -0.000004522 -0.000004587 51 6 0.000002087 -0.000005490 -0.000009169 52 6 0.000004231 -0.000004665 -0.000005812 53 1 0.000000874 -0.000001189 -0.000001038 54 6 0.000002198 -0.000006114 -0.000009895 55 1 0.000000295 -0.000002449 -0.000004285 56 6 0.000003783 -0.000005712 -0.000008265 57 1 0.000002140 -0.000001775 -0.000001668 58 1 0.000001011 -0.000002805 -0.000004976 59 1 0.000001795 -0.000002394 -0.000003653 60 6 0.000003066 0.000003043 0.000009243 61 6 0.000001082 0.000000177 0.000001456 62 6 0.000005535 0.000000752 0.000007683 63 1 0.000002766 0.000000433 0.000003399 64 1 0.000002100 0.000000167 0.000002210 65 1 0.000002743 0.000000132 0.000003506 66 6 0.000001499 0.000003405 0.000008455 67 1 0.000000291 0.000000753 0.000002695 68 1 0.000001063 0.000001424 0.000003734 69 1 -0.000000119 0.000001913 0.000003835 70 6 0.000003414 -0.000000303 0.000003506 71 1 0.000001316 -0.000001619 -0.000000796 72 1 0.000001838 0.000001156 0.000001022 73 1 0.000002232 -0.000001252 0.000001940 74 6 -0.000000686 0.000001210 0.000004373 75 1 0.000000640 0.000005412 0.000001025 76 1 -0.000001069 0.000000870 0.000002520 77 1 0.000000597 0.000000259 0.000002322 78 6 0.000004383 0.000003487 0.000012121 79 1 0.000002249 0.000001239 0.000005262 80 1 0.000001145 0.000002034 0.000005446 81 1 0.000002252 0.000001444 0.000005192 82 6 0.000002885 -0.000000905 0.000002140 83 1 0.000002132 -0.000001425 0.000001557 84 1 0.000000095 -0.000000151 0.000002027 85 1 0.000000250 -0.000000972 -0.000001416 86 1 0.000002310 -0.000001518 -0.000000921 87 1 0.000001500 -0.000001510 -0.000001014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012207 RMS 0.000003401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 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 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24540 0.00009 0.00010 0.00016 0.00035 Eigenvalues --- 0.00050 0.00065 0.00080 0.00098 0.00114 Eigenvalues --- 0.00126 0.00136 0.00146 0.00157 0.00170 Eigenvalues --- 0.00180 0.00218 0.00231 0.00255 0.00294 Eigenvalues --- 0.00301 0.00325 0.00376 0.00398 0.00426 Eigenvalues --- 0.00481 0.00525 0.00556 0.00578 0.00610 Eigenvalues --- 0.00628 0.00644 0.00768 0.00799 0.00845 Eigenvalues --- 0.00912 0.00960 0.01015 0.01153 0.01210 Eigenvalues --- 0.01250 0.01302 0.01313 0.01394 0.01461 Eigenvalues --- 0.01554 0.01604 0.01788 0.01857 0.01985 Eigenvalues --- 0.02020 0.02139 0.02179 0.02185 0.02356 Eigenvalues --- 0.02528 0.02685 0.02826 0.03024 0.03113 Eigenvalues --- 0.03355 0.03552 0.03715 0.03787 0.03952 Eigenvalues --- 0.04006 0.04519 0.04608 0.04747 0.04847 Eigenvalues --- 0.04938 0.05011 0.05041 0.05301 0.05336 Eigenvalues --- 0.05349 0.05457 0.05495 0.05536 0.05546 Eigenvalues --- 0.05563 0.05632 0.05716 0.05740 0.05814 Eigenvalues --- 0.05816 0.05847 0.05970 0.05974 0.06309 Eigenvalues --- 0.06364 0.06542 0.06625 0.06736 0.06789 Eigenvalues --- 0.06808 0.06998 0.07184 0.07255 0.07450 Eigenvalues --- 0.07468 0.07593 0.07803 0.08204 0.08307 Eigenvalues --- 0.08473 0.08839 0.09149 0.09519 0.09675 Eigenvalues --- 0.09679 0.09927 0.10187 0.10508 0.10729 Eigenvalues --- 0.10785 0.10842 0.10871 0.10976 0.11018 Eigenvalues --- 0.11111 0.11140 0.11235 0.11474 0.11937 Eigenvalues --- 0.12169 0.12295 0.12559 0.12668 0.12732 Eigenvalues --- 0.12794 0.12985 0.13222 0.13642 0.14864 Eigenvalues --- 0.15387 0.15973 0.16466 0.17009 0.17106 Eigenvalues --- 0.17152 0.17836 0.18163 0.18245 0.18332 Eigenvalues --- 0.18415 0.18426 0.19381 0.19603 0.19916 Eigenvalues --- 0.19998 0.20435 0.20577 0.21557 0.21761 Eigenvalues --- 0.22328 0.23038 0.23134 0.23250 0.23856 Eigenvalues --- 0.24377 0.24803 0.25007 0.25852 0.26986 Eigenvalues --- 0.27378 0.28866 0.30237 0.30584 0.30858 Eigenvalues --- 0.31288 0.31946 0.32658 0.36645 0.37344 Eigenvalues --- 0.39403 0.41292 0.41682 0.42293 0.42539 Eigenvalues --- 0.43250 0.45298 0.46177 0.47790 0.48095 Eigenvalues --- 0.49442 0.50054 0.52166 0.54229 0.59384 Eigenvalues --- 0.60433 0.61234 0.62262 0.63033 0.63617 Eigenvalues --- 0.64505 0.67338 0.67899 0.67968 0.68336 Eigenvalues --- 0.68890 0.71043 0.71171 0.71309 0.72633 Eigenvalues --- 0.72908 0.74756 0.76754 0.76846 0.77909 Eigenvalues --- 0.79292 0.79682 0.80949 0.81125 0.81492 Eigenvalues --- 0.81511 0.81882 0.82185 0.82628 0.83226 Eigenvalues --- 0.83644 0.84252 0.84926 0.85864 0.86012 Eigenvalues --- 0.87337 0.87550 0.87715 0.87828 0.88045 Eigenvalues --- 0.88839 0.89055 0.93420 0.94045 0.95637 Eigenvalues --- 0.98516 0.99590 1.01336 1.02497 1.04117 Eigenvalues --- 1.08627 1.09228 1.09320 1.09584 1.10379 Eigenvalues --- 1.12261 1.17737 1.21137 1.21956 1.28441 Eigenvalues --- 1.30098 1.30977 1.31523 1.37324 1.39928 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48346 -0.46408 -0.41004 0.40722 -0.30923 Y43 Z46 Y46 Z1 Z4 1 0.21067 0.12404 -0.08331 0.07609 -0.06983 RFO step: Lambda0=3.536754223D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000016 -0.000011 -0.000021 -0.000001 -0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74117 0.00000 0.00000 -0.00003 -0.00004 0.74113 Y1 0.91523 0.00000 0.00000 0.00001 0.00000 0.91523 Z1 -0.35944 0.00000 0.00000 -0.00015 -0.00017 -0.35961 X2 2.85020 -0.00001 0.00000 -0.00039 -0.00043 2.84977 Y2 2.51467 0.00001 0.00000 -0.00054 -0.00055 2.51412 Z2 6.35446 0.00000 0.00000 0.00014 0.00013 6.35458 X3 -0.52230 0.00000 0.00000 -0.00010 -0.00013 -0.52243 Y3 -1.83781 0.00000 0.00000 -0.00002 -0.00003 -1.83785 Z3 1.39913 0.00000 0.00000 -0.00032 -0.00034 1.39879 X4 3.81619 0.00000 0.00000 -0.00004 -0.00005 3.81614 Y4 -0.90198 0.00000 0.00000 -0.00004 -0.00005 -0.90203 Z4 -0.41765 0.00000 0.00000 -0.00017 -0.00017 -0.41783 X5 -1.95013 0.00000 0.00000 -0.00010 -0.00011 -1.95025 Y5 2.96901 0.00000 0.00000 -0.00004 -0.00005 2.96896 Z5 1.06816 0.00000 0.00000 -0.00021 -0.00024 1.06792 X6 2.49405 0.00000 0.00000 0.00002 0.00001 2.49407 Y6 4.08767 0.00000 0.00000 -0.00003 -0.00004 4.08763 Z6 -0.37820 0.00000 0.00000 0.00016 0.00015 -0.37804 X7 -2.89421 0.00000 0.00000 -0.00007 -0.00010 -2.89431 Y7 -2.39789 0.00000 0.00000 -0.00003 -0.00004 -2.39793 Z7 1.85196 0.00000 0.00000 -0.00019 -0.00022 1.85174 X8 -3.63130 0.00000 0.00000 0.00005 0.00002 -3.63128 Y8 -4.97860 0.00000 0.00000 -0.00004 -0.00004 -4.97864 Z8 2.11183 0.00000 0.00000 0.00013 0.00009 2.11192 X9 -6.12816 0.00000 0.00000 0.00004 0.00001 -6.12815 Y9 -5.45340 0.00000 0.00000 -0.00008 -0.00008 -5.45348 Z9 2.72003 0.00000 0.00000 0.00007 0.00002 2.72005 X10 -6.74965 0.00000 0.00000 0.00012 0.00008 -6.74957 Y10 -7.39189 0.00000 0.00000 -0.00008 -0.00009 -7.39198 Z10 2.91598 0.00000 0.00000 0.00027 0.00022 2.91620 X11 -7.93235 0.00000 0.00000 -0.00005 -0.00008 -7.93243 Y11 -3.54886 0.00000 0.00000 -0.00010 -0.00010 -3.54896 Z11 3.11902 -0.00001 0.00000 -0.00018 -0.00024 3.11878 X12 -7.22996 0.00000 0.00000 -0.00011 -0.00014 -7.23010 Y12 -1.07467 0.00000 0.00000 -0.00010 -0.00010 -1.07477 Z12 2.87396 -0.00001 0.00000 -0.00032 -0.00037 2.87359 X13 -8.57788 0.00000 0.00000 -0.00016 -0.00019 -8.57806 Y13 0.44206 0.00000 0.00000 -0.00012 -0.00012 0.44195 Z13 3.15535 0.00000 0.00000 -0.00042 -0.00048 3.15487 X14 -4.73186 0.00000 0.00000 -0.00012 -0.00014 -4.73200 Y14 -0.47516 0.00000 0.00000 -0.00006 -0.00007 -0.47522 Z14 2.18381 0.00000 0.00000 -0.00031 -0.00035 2.18346 X15 -4.04082 0.00000 0.00000 -0.00014 -0.00016 -4.04098 Y15 2.11575 0.00000 0.00000 -0.00006 -0.00006 2.11568 Z15 2.00954 0.00000 0.00000 -0.00031 -0.00035 2.00918 X16 -5.39573 0.00000 0.00000 -0.00018 -0.00020 -5.39594 Y16 3.46477 0.00000 0.00000 -0.00007 -0.00007 3.46469 Z16 2.76493 0.00000 0.00000 -0.00036 -0.00041 2.76452 X17 -1.26095 0.00000 0.00000 -0.00010 -0.00011 -1.26106 Y17 5.63852 0.00000 0.00000 -0.00006 -0.00007 5.63845 Z17 1.51624 0.00000 0.00000 -0.00005 -0.00007 1.51616 X18 -0.34176 0.00000 0.00000 -0.00023 -0.00026 -0.34202 Y18 5.64912 0.00000 0.00000 -0.00015 -0.00016 5.64895 Z18 3.37533 0.00000 0.00000 0.00002 0.00000 3.37533 X19 -3.39360 -0.00001 0.00000 -0.00006 -0.00007 -3.39368 Y19 7.57626 0.00000 0.00000 -0.00002 -0.00003 7.57623 Z19 1.49311 -0.00001 0.00000 -0.00011 -0.00015 1.49296 X20 -4.77313 0.00000 0.00000 -0.00018 -0.00020 -4.77334 Y20 7.18487 0.00000 0.00000 -0.00008 -0.00008 7.18479 Z20 2.97545 0.00000 0.00000 -0.00024 -0.00028 2.97517 X21 -4.39318 0.00000 0.00000 0.00008 0.00007 -4.39311 Y21 7.50628 0.00000 0.00000 0.00009 0.00008 7.50636 Z21 -0.31907 0.00000 0.00000 -0.00019 -0.00023 -0.31930 X22 -2.29501 -0.00001 0.00000 -0.00004 -0.00005 -2.29507 Y22 10.22144 0.00000 0.00000 -0.00007 -0.00008 10.22137 Z22 1.91430 -0.00001 0.00000 0.00011 0.00008 1.91438 X23 -1.51106 0.00000 0.00000 -0.00018 -0.00020 -1.51126 Y23 10.32783 0.00000 0.00000 -0.00018 -0.00019 10.32763 Z23 3.82850 0.00000 0.00000 0.00017 0.00014 3.82865 X24 -3.81274 0.00000 0.00000 -0.00001 -0.00002 -3.81275 Y24 11.61641 0.00000 0.00000 -0.00003 -0.00004 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0.00000 0.00000 0.00142 0.00138 0.43948 X86 -2.20829 0.00000 0.00000 0.00001 0.00002 -2.20827 Y86 0.72471 0.00000 0.00000 0.00010 0.00009 0.72480 Z86 -6.70131 0.00000 0.00000 -0.00016 -0.00019 -6.70150 X87 -1.08113 0.00000 0.00000 -0.00002 -0.00001 -1.08114 Y87 3.86046 0.00000 0.00000 0.00012 0.00011 3.86056 Z87 -5.84040 0.00000 0.00000 -0.00019 -0.00022 -5.84062 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.103725D-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 0.392825 0.483373 -0.189141 2 17 0 1.514248 1.328485 3.362310 3 8 0 -0.279174 -0.971049 0.742801 4 8 0 2.017267 -0.482927 -0.220773 5 7 0 -1.027604 1.574671 0.566900 6 7 0 1.325206 2.159487 -0.200750 7 6 0 -1.534978 -1.263704 0.983632 8 6 0 -1.928822 -2.628155 1.122219 9 6 0 -3.250552 -2.875451 1.445297 10 1 0 -3.582280 -3.900253 1.549821 11 6 0 -4.202222 -1.864764 1.656676 12 6 0 -3.826889 -0.556621 1.525975 13 1 0 -4.537751 0.248120 1.675034 14 6 0 -2.504353 -0.243359 1.159496 15 6 0 -2.134821 1.126585 1.066221 16 1 0 -2.849432 1.842723 1.466165 17 6 0 -0.658662 2.986395 0.802943 18 1 0 -0.171415 2.991140 1.786324 19 6 0 -1.784282 4.015023 0.791085 20 1 0 -2.514236 3.810425 1.576225 21 1 0 -2.314138 3.978985 -0.167421 22 6 0 -1.198741 5.413243 1.012722 23 1 0 -0.782888 5.468899 2.025301 24 1 0 -1.999814 6.153694 0.956919 25 6 0 -0.105102 5.739156 -0.002308 26 1 0 0.321189 6.723337 0.204252 27 1 0 -0.541751 5.786120 -1.006716 28 6 0 1.010768 4.690295 0.010781 29 1 0 1.742330 4.931782 -0.763829 30 1 0 1.528045 4.704622 0.977500 31 6 0 0.411277 3.311204 -0.225814 32 1 0 -0.055098 3.306660 -1.219512 33 6 0 2.606727 2.314382 -0.273199 34 1 0 2.990652 3.331708 -0.292161 35 6 0 3.593354 1.289873 -0.359207 36 6 0 4.941396 1.698003 -0.461574 37 1 0 5.174854 2.757056 -0.430848 38 6 0 5.930519 0.765369 -0.604755 39 6 0 5.582290 -0.595207 -0.674521 40 1 0 6.385139 -1.306836 -0.818281 41 6 0 4.283915 -1.057538 -0.579644 42 6 0 3.246747 -0.087594 -0.383372 43 8 0 -0.110652 0.347159 -1.695665 44 1 0 6.968994 1.061777 -0.682855 45 1 0 -5.219744 -2.128280 1.915780 46 6 0 -2.392393 1.456670 -2.162770 47 6 0 -1.190667 1.195728 -2.826143 48 1 0 -2.584108 2.467121 -1.816576 49 6 0 -3.405166 0.481765 -1.920162 50 6 0 -3.151428 -0.899263 -2.051838 51 6 0 -4.687627 0.902845 -1.513192 52 6 0 -4.158494 -1.817419 -1.819474 53 1 0 -2.157810 -1.244581 -2.311780 54 6 0 -5.695359 -0.019519 -1.311793 55 1 0 -4.879631 1.961890 -1.379279 56 6 0 -5.431542 -1.380595 -1.463318 57 1 0 -3.951691 -2.877190 -1.903108 58 1 0 -6.684049 0.312210 -1.019257 59 1 0 -6.218853 -2.104138 -1.287569 60 6 0 3.943865 -2.546757 -0.715797 61 6 0 -0.913703 -3.761998 0.945017 62 6 0 3.017556 -2.745252 -1.931646 63 1 0 2.741976 -3.800662 -2.021248 64 1 0 2.103314 -2.161063 -1.835970 65 1 0 3.529676 -2.447482 -2.851926 66 6 0 3.257594 -3.050914 0.564755 67 1 0 2.335839 -2.506620 0.752531 68 1 0 3.015779 -4.113770 0.464136 69 1 0 3.921705 -2.933637 1.427164 70 6 0 -0.226441 -3.652654 -0.428961 71 1 0 -0.969271 -3.719240 -1.230679 72 1 0 0.319863 -2.718151 -0.531843 73 1 0 0.483016 -4.476228 -0.554345 74 6 0 0.120053 -3.680456 2.083711 75 1 0 0.618148 -2.711617 2.097815 76 1 0 -0.370581 -3.835454 3.049527 77 1 0 0.880945 -4.456462 1.957803 78 6 0 5.194962 -3.405882 -0.943967 79 1 0 5.724389 -3.128823 -1.860350 80 1 0 5.894442 -3.342450 -0.105148 81 1 0 4.891438 -4.451675 -1.041952 82 6 0 -1.578548 -5.143699 1.014971 83 1 0 -0.814936 -5.910515 0.860137 84 1 0 -2.039839 -5.333254 1.988283 85 1 0 -2.338929 -5.269714 0.238290 86 1 0 -1.171036 0.385206 -3.543762 87 1 0 -0.569442 2.043103 -3.089585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961284 0.0744407 0.0531210 ********************************************************************** 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 -- -235.75926-101.60880 -27.53750 -23.62071 -23.60333 Alpha occ. eigenvalues -- -23.59268 -19.31887 -19.25790 -19.24376 -14.48982 Alpha occ. eigenvalues -- -14.48626 -10.36926 -10.36925 -10.36821 -10.36368 Alpha occ. eigenvalues -- -10.34367 -10.34178 -10.34144 -10.33737 -10.32179 Alpha occ. eigenvalues -- -10.31299 -10.31269 -10.31127 -10.30914 -10.30360 Alpha occ. eigenvalues -- -10.30340 -10.30318 -10.30297 -10.30254 -10.30089 Alpha occ. eigenvalues -- -10.30036 -10.30032 -10.29965 -10.29659 -10.29577 Alpha occ. eigenvalues -- -10.29546 -10.29490 -10.28929 -10.28670 -10.28646 Alpha occ. eigenvalues -- -10.28507 -10.26768 -10.26652 -10.26206 -10.26117 Alpha occ. eigenvalues -- -10.25903 -10.25677 -9.47714 -7.22004 -7.22000 Alpha occ. eigenvalues -- -7.21989 -3.34799 -2.22856 -2.19353 -2.17648 Alpha occ. eigenvalues -- -1.14569 -1.13475 -1.08859 -1.08086 -1.06201 Alpha occ. eigenvalues -- -0.99058 -0.97403 -0.96763 -0.95215 -0.92585 Alpha occ. eigenvalues -- -0.92389 -0.92328 -0.88926 -0.87822 -0.87077 Alpha occ. eigenvalues -- -0.85478 -0.85012 -0.84799 -0.83793 -0.83280 Alpha occ. eigenvalues -- -0.79423 -0.78550 -0.78386 -0.77958 -0.77515 Alpha occ. eigenvalues -- -0.76952 -0.76599 -0.75410 -0.72808 -0.72353 Alpha occ. eigenvalues -- -0.72141 -0.71959 -0.71205 -0.68411 -0.68046 Alpha occ. eigenvalues -- -0.67506 -0.66118 -0.65470 -0.64399 -0.63214 Alpha occ. eigenvalues -- -0.63125 -0.61281 -0.60886 -0.60180 -0.59545 Alpha occ. eigenvalues -- -0.59295 -0.57571 -0.57252 -0.57077 -0.56599 Alpha occ. eigenvalues -- -0.56199 -0.56072 -0.55646 -0.55215 -0.54812 Alpha occ. eigenvalues -- -0.54434 -0.54201 -0.53812 -0.53473 -0.53307 Alpha occ. eigenvalues -- -0.52897 -0.52629 -0.52411 -0.52358 -0.51764 Alpha occ. eigenvalues -- -0.51678 -0.51048 -0.50677 -0.50195 -0.49470 Alpha occ. eigenvalues -- -0.49115 -0.48513 -0.47957 -0.47758 -0.47601 Alpha occ. eigenvalues -- -0.47493 -0.46969 -0.46300 -0.46012 -0.45777 Alpha occ. eigenvalues -- -0.45678 -0.45440 -0.45347 -0.45079 -0.44944 Alpha occ. eigenvalues -- -0.44861 -0.44620 -0.44143 -0.44000 -0.43332 Alpha occ. eigenvalues -- -0.43236 -0.43016 -0.42626 -0.42261 -0.41967 Alpha occ. eigenvalues -- -0.41674 -0.41105 -0.40911 -0.40770 -0.40641 Alpha occ. eigenvalues -- -0.40054 -0.39178 -0.38865 -0.38487 -0.37100 Alpha occ. eigenvalues -- -0.35470 -0.34293 -0.33825 -0.33359 -0.32706 Alpha occ. eigenvalues -- -0.32682 -0.32338 -0.30418 -0.29488 -0.28981 Alpha virt. eigenvalues -- -0.09349 -0.04425 -0.01552 -0.00463 -0.00251 Alpha virt. eigenvalues -- 0.03771 0.04385 0.05008 0.06613 0.06950 Alpha virt. eigenvalues -- 0.09724 0.10082 0.10458 0.11019 0.11736 Alpha virt. eigenvalues -- 0.12220 0.12673 0.12764 0.13154 0.13303 Alpha virt. eigenvalues -- 0.14115 0.14296 0.15003 0.15102 0.15901 Alpha virt. eigenvalues -- 0.16196 0.16530 0.16834 0.17426 0.17577 Alpha virt. eigenvalues -- 0.17789 0.18014 0.18244 0.18488 0.18829 Alpha virt. eigenvalues -- 0.19453 0.19800 0.20065 0.20535 0.20873 Alpha virt. eigenvalues -- 0.20928 0.21144 0.21354 0.21547 0.22008 Alpha virt. eigenvalues -- 0.22201 0.22377 0.22814 0.23149 0.23637 Alpha virt. eigenvalues -- 0.23815 0.24037 0.24344 0.24608 0.24625 Alpha virt. eigenvalues -- 0.25086 0.25300 0.25529 0.26122 0.26286 Alpha virt. eigenvalues -- 0.27044 0.27388 0.27484 0.27792 0.28024 Alpha virt. eigenvalues -- 0.28387 0.28883 0.29246 0.29326 0.30112 Alpha virt. eigenvalues -- 0.30306 0.30820 0.30960 0.31292 0.31613 Alpha virt. eigenvalues -- 0.32246 0.32594 0.32866 0.33197 0.33647 Alpha virt. eigenvalues -- 0.33915 0.34010 0.34436 0.34667 0.35064 Alpha virt. eigenvalues -- 0.35171 0.35646 0.36210 0.36456 0.36981 Alpha virt. eigenvalues -- 0.37031 0.37495 0.37775 0.37914 0.38178 Alpha virt. eigenvalues -- 0.38619 0.39203 0.39997 0.40035 0.40347 Alpha virt. eigenvalues -- 0.40915 0.41171 0.41454 0.41904 0.42389 Alpha virt. eigenvalues -- 0.42423 0.42784 0.43058 0.43278 0.43693 Alpha virt. eigenvalues -- 0.43923 0.44371 0.44727 0.45099 0.45172 Alpha virt. eigenvalues -- 0.45604 0.46022 0.46262 0.46574 0.47059 Alpha virt. eigenvalues -- 0.47417 0.47689 0.47928 0.48146 0.48229 Alpha virt. eigenvalues -- 0.48580 0.48661 0.49376 0.49516 0.49665 Alpha virt. eigenvalues -- 0.50309 0.50609 0.50887 0.51295 0.51399 Alpha virt. eigenvalues -- 0.51879 0.52042 0.52435 0.52813 0.53089 Alpha virt. eigenvalues -- 0.53461 0.54007 0.54435 0.54670 0.55017 Alpha virt. eigenvalues -- 0.55755 0.55938 0.56241 0.56635 0.57293 Alpha virt. eigenvalues -- 0.57537 0.58164 0.58307 0.58790 0.59139 Alpha virt. eigenvalues -- 0.59227 0.59583 0.60086 0.60572 0.60796 Alpha virt. eigenvalues -- 0.60942 0.61252 0.61466 0.62087 0.62543 Alpha virt. eigenvalues -- 0.63270 0.63632 0.63735 0.64168 0.64280 Alpha virt. eigenvalues -- 0.64433 0.64806 0.65191 0.65367 0.65679 Alpha virt. eigenvalues -- 0.65859 0.66222 0.66420 0.66705 0.66945 Alpha virt. eigenvalues -- 0.67039 0.67121 0.67483 0.67763 0.68015 Alpha virt. eigenvalues -- 0.68257 0.68404 0.68721 0.68925 0.69038 Alpha virt. eigenvalues -- 0.69150 0.69350 0.69633 0.69838 0.70163 Alpha virt. eigenvalues -- 0.70341 0.70607 0.70751 0.70956 0.71285 Alpha virt. eigenvalues -- 0.71436 0.71552 0.71918 0.72021 0.72482 Alpha virt. eigenvalues -- 0.72504 0.72834 0.73101 0.73243 0.73646 Alpha virt. eigenvalues -- 0.73824 0.74193 0.74347 0.74401 0.74692 Alpha virt. eigenvalues -- 0.75092 0.75354 0.75760 0.76239 0.76470 Alpha virt. eigenvalues -- 0.76905 0.77281 0.77725 0.77776 0.78017 Alpha virt. eigenvalues -- 0.78714 0.78747 0.79031 0.79253 0.79872 Alpha virt. eigenvalues -- 0.80215 0.80787 0.81097 0.81258 0.81833 Alpha virt. eigenvalues -- 0.82146 0.82339 0.82610 0.83372 0.83795 Alpha virt. eigenvalues -- 0.84326 0.84738 0.85056 0.85585 0.86117 Alpha virt. eigenvalues -- 0.86444 0.86765 0.87331 0.88225 0.88409 Alpha virt. eigenvalues -- 0.88972 0.89487 0.89790 0.90365 0.91159 Alpha virt. eigenvalues -- 0.91672 0.92305 0.93297 0.93634 0.93779 Alpha virt. eigenvalues -- 0.94646 0.95389 0.95488 0.95821 0.96477 Alpha virt. eigenvalues -- 0.97242 0.97559 0.98370 0.98790 0.99336 Alpha virt. eigenvalues -- 0.99951 1.00153 1.01147 1.01563 1.01811 Alpha virt. eigenvalues -- 1.02329 1.02390 1.03809 1.03964 1.04034 Alpha virt. eigenvalues -- 1.04251 1.04657 1.05068 1.05136 1.05275 Alpha virt. eigenvalues -- 1.05702 1.05957 1.06788 1.06991 1.07375 Alpha virt. eigenvalues -- 1.08064 1.08339 1.08844 1.09286 1.09759 Alpha virt. eigenvalues -- 1.10009 1.10161 1.11030 1.11722 1.12163 Alpha virt. eigenvalues -- 1.12383 1.12787 1.13402 1.13867 1.14132 Alpha virt. eigenvalues -- 1.15143 1.15814 1.16332 1.16718 1.17242 Alpha virt. eigenvalues -- 1.17489 1.17963 1.18640 1.18815 1.19915 Alpha virt. eigenvalues -- 1.20024 1.20372 1.20420 1.20857 1.21927 Alpha virt. eigenvalues -- 1.22366 1.22797 1.23850 1.24026 1.24192 Alpha virt. eigenvalues -- 1.25025 1.25731 1.25952 1.26433 1.26918 Alpha virt. eigenvalues -- 1.27651 1.28584 1.29234 1.30812 1.30938 Alpha virt. eigenvalues -- 1.31235 1.31863 1.32750 1.33441 1.33913 Alpha virt. eigenvalues -- 1.34156 1.34583 1.34699 1.35524 1.36708 Alpha virt. eigenvalues -- 1.37409 1.38205 1.38866 1.40226 1.42155 Alpha virt. eigenvalues -- 1.43573 1.44633 1.45284 1.46099 1.46196 Alpha virt. eigenvalues -- 1.46797 1.47290 1.47761 1.48252 1.48480 Alpha virt. eigenvalues -- 1.49146 1.49385 1.50027 1.50104 1.50711 Alpha virt. eigenvalues -- 1.51220 1.52354 1.52710 1.52999 1.53276 Alpha virt. eigenvalues -- 1.53597 1.53786 1.54122 1.54321 1.55035 Alpha virt. eigenvalues -- 1.55140 1.55542 1.56027 1.56353 1.56883 Alpha virt. eigenvalues -- 1.57236 1.57356 1.57440 1.57872 1.58242 Alpha virt. eigenvalues -- 1.58347 1.58579 1.58655 1.59110 1.59416 Alpha virt. eigenvalues -- 1.59629 1.59704 1.60033 1.60361 1.60504 Alpha virt. eigenvalues -- 1.60888 1.61799 1.61984 1.62096 1.62450 Alpha virt. eigenvalues -- 1.62884 1.63059 1.63356 1.63807 1.63915 Alpha virt. eigenvalues -- 1.64371 1.64931 1.65345 1.65758 1.66169 Alpha virt. eigenvalues -- 1.66638 1.66952 1.67376 1.67736 1.67924 Alpha virt. eigenvalues -- 1.68383 1.68910 1.69299 1.69921 1.70297 Alpha virt. eigenvalues -- 1.70563 1.71047 1.71662 1.71795 1.71911 Alpha virt. eigenvalues -- 1.72552 1.72857 1.73017 1.73200 1.73500 Alpha virt. eigenvalues -- 1.73962 1.74195 1.74833 1.74961 1.75482 Alpha virt. eigenvalues -- 1.76004 1.76348 1.76469 1.76704 1.77207 Alpha virt. eigenvalues -- 1.77852 1.78079 1.78853 1.79082 1.79746 Alpha virt. eigenvalues -- 1.80257 1.80355 1.80601 1.81332 1.81565 Alpha virt. eigenvalues -- 1.81619 1.81997 1.82253 1.82571 1.82875 Alpha virt. eigenvalues -- 1.83281 1.83467 1.84093 1.84354 1.84970 Alpha virt. eigenvalues -- 1.85089 1.85146 1.85781 1.85979 1.86361 Alpha virt. eigenvalues -- 1.86530 1.87268 1.87719 1.88182 1.88669 Alpha virt. eigenvalues -- 1.89166 1.89541 1.89992 1.90847 1.91357 Alpha virt. eigenvalues -- 1.91404 1.91861 1.92583 1.93155 1.93372 Alpha virt. eigenvalues -- 1.93625 1.94022 1.94283 1.94950 1.95145 Alpha virt. eigenvalues -- 1.95986 1.96509 1.96856 1.97448 1.97859 Alpha virt. eigenvalues -- 1.97978 1.98373 1.99053 1.99402 1.99640 Alpha virt. eigenvalues -- 2.00019 2.00504 2.00715 2.01126 2.01570 Alpha virt. eigenvalues -- 2.01914 2.02472 2.02792 2.02915 2.03216 Alpha virt. eigenvalues -- 2.03869 2.04091 2.04578 2.04608 2.05183 Alpha virt. eigenvalues -- 2.05522 2.05748 2.06300 2.06810 2.07267 Alpha virt. eigenvalues -- 2.07947 2.08591 2.09146 2.09717 2.10175 Alpha virt. eigenvalues -- 2.10403 2.11062 2.12018 2.12833 2.14085 Alpha virt. eigenvalues -- 2.14660 2.14883 2.15296 2.15931 2.16086 Alpha virt. eigenvalues -- 2.17185 2.17933 2.18126 2.18876 2.19419 Alpha virt. eigenvalues -- 2.19739 2.20318 2.20792 2.21128 2.21657 Alpha virt. eigenvalues -- 2.22692 2.23024 2.23624 2.24518 2.25330 Alpha virt. eigenvalues -- 2.26186 2.26291 2.27006 2.27209 2.28504 Alpha virt. eigenvalues -- 2.28675 2.29617 2.30038 2.30880 2.31047 Alpha virt. eigenvalues -- 2.31255 2.31944 2.32205 2.32437 2.32844 Alpha virt. eigenvalues -- 2.33998 2.34516 2.34832 2.35119 2.36321 Alpha virt. eigenvalues -- 2.36460 2.37218 2.37811 2.38107 2.39172 Alpha virt. eigenvalues -- 2.39600 2.39932 2.40356 2.40562 2.41358 Alpha virt. eigenvalues -- 2.42013 2.42354 2.42752 2.43576 2.43941 Alpha virt. eigenvalues -- 2.44204 2.45370 2.45963 2.46452 2.46752 Alpha virt. eigenvalues -- 2.47549 2.48005 2.48142 2.48909 2.49023 Alpha virt. eigenvalues -- 2.49286 2.49742 2.50242 2.51129 2.51469 Alpha virt. eigenvalues -- 2.52141 2.52587 2.53846 2.54279 2.55384 Alpha virt. eigenvalues -- 2.55865 2.56214 2.56565 2.57232 2.57764 Alpha virt. eigenvalues -- 2.57911 2.58618 2.59743 2.60063 2.60426 Alpha virt. eigenvalues -- 2.60901 2.61235 2.61705 2.61818 2.62209 Alpha virt. eigenvalues -- 2.62452 2.63135 2.63359 2.64182 2.64656 Alpha virt. eigenvalues -- 2.65164 2.65270 2.65700 2.65724 2.66497 Alpha virt. eigenvalues -- 2.67534 2.67714 2.68147 2.68665 2.68892 Alpha virt. eigenvalues -- 2.69231 2.69766 2.70336 2.70440 2.70502 Alpha virt. eigenvalues -- 2.71121 2.71341 2.71720 2.72359 2.72416 Alpha virt. eigenvalues -- 2.72556 2.73327 2.73658 2.74289 2.74720 Alpha virt. eigenvalues -- 2.75891 2.75949 2.76087 2.76709 2.76836 Alpha virt. eigenvalues -- 2.77533 2.77840 2.78398 2.78703 2.79037 Alpha virt. eigenvalues -- 2.79400 2.79703 2.80304 2.80526 2.80781 Alpha virt. eigenvalues -- 2.81413 2.81702 2.82163 2.82591 2.82666 Alpha virt. eigenvalues -- 2.83075 2.83754 2.84306 2.84402 2.84862 Alpha virt. eigenvalues -- 2.84915 2.85493 2.86121 2.86672 2.86879 Alpha virt. eigenvalues -- 2.87821 2.88141 2.88620 2.89218 2.89633 Alpha virt. eigenvalues -- 2.89829 2.89941 2.90876 2.91083 2.92105 Alpha virt. eigenvalues -- 2.92465 2.92719 2.93284 2.93630 2.94742 Alpha virt. eigenvalues -- 2.94893 2.95793 2.96593 2.96726 2.97517 Alpha virt. eigenvalues -- 2.98143 2.98281 2.99143 2.99487 2.99649 Alpha virt. eigenvalues -- 2.99813 3.00554 3.01291 3.02788 3.04221 Alpha virt. eigenvalues -- 3.04424 3.04935 3.05703 3.06106 3.07017 Alpha virt. eigenvalues -- 3.07695 3.08198 3.09017 3.10508 3.11063 Alpha virt. eigenvalues -- 3.11726 3.12230 3.12864 3.14334 3.14773 Alpha virt. eigenvalues -- 3.15393 3.15990 3.17137 3.17647 3.18292 Alpha virt. eigenvalues -- 3.19047 3.19408 3.20596 3.21828 3.22373 Alpha virt. eigenvalues -- 3.22930 3.24257 3.25196 3.25839 3.27778 Alpha virt. eigenvalues -- 3.28571 3.29308 3.29429 3.30946 3.31521 Alpha virt. eigenvalues -- 3.32863 3.33788 3.33954 3.34749 3.35198 Alpha virt. eigenvalues -- 3.35874 3.36906 3.37569 3.38986 3.40315 Alpha virt. eigenvalues -- 3.41730 3.42929 3.45290 3.45773 3.46096 Alpha virt. eigenvalues -- 3.47814 3.50439 3.51672 3.52733 3.53264 Alpha virt. eigenvalues -- 3.55824 3.58960 3.59399 3.60576 3.61689 Alpha virt. eigenvalues -- 3.63310 3.63865 3.64515 3.66980 3.67424 Alpha virt. eigenvalues -- 3.70269 3.72238 3.72970 3.75906 3.76540 Alpha virt. eigenvalues -- 3.77823 3.79170 3.80420 3.81000 3.84755 Alpha virt. eigenvalues -- 3.87199 3.87712 3.88071 3.88547 3.88947 Alpha virt. eigenvalues -- 3.89193 3.89549 3.90314 3.90563 3.90702 Alpha virt. eigenvalues -- 3.91369 3.91771 3.92054 3.92171 3.94483 Alpha virt. eigenvalues -- 3.95400 3.95809 3.96463 3.97861 3.98548 Alpha virt. eigenvalues -- 4.00678 4.05815 4.07471 4.11185 4.13362 Alpha virt. eigenvalues -- 4.13918 4.14761 4.19335 4.19747 4.20203 Alpha virt. eigenvalues -- 4.22319 4.23231 4.23573 4.24316 4.28471 Alpha virt. eigenvalues -- 4.33965 4.35902 4.36359 4.37556 4.39176 Alpha virt. eigenvalues -- 4.39968 4.40345 4.43590 4.46749 4.49235 Alpha virt. eigenvalues -- 4.51947 4.54759 4.55840 4.57651 4.60699 Alpha virt. eigenvalues -- 4.91521 4.92622 4.92856 4.99946 5.03367 Alpha virt. eigenvalues -- 5.11494 5.13714 5.15270 5.17917 5.34255 Alpha virt. eigenvalues -- 5.41085 5.49030 5.49541 5.57450 5.59803 Alpha virt. eigenvalues -- 5.67964 5.77865 5.78315 6.11215 7.64433 Alpha virt. eigenvalues -- 7.70842 7.82376 9.64882 23.64659 23.66765 Alpha virt. eigenvalues -- 23.68126 23.68820 23.91148 23.92198 23.93619 Alpha virt. eigenvalues -- 23.93792 23.94648 24.00775 24.01987 24.02216 Alpha virt. eigenvalues -- 24.02882 24.03238 24.03518 24.04976 24.05607 Alpha virt. eigenvalues -- 24.05853 24.07807 24.07973 24.08497 24.08969 Alpha virt. eigenvalues -- 24.09264 24.09619 24.09708 24.12035 24.12683 Alpha virt. eigenvalues -- 24.14933 24.15541 24.16110 24.17740 24.23692 Alpha virt. eigenvalues -- 24.23898 24.24125 24.31643 24.32839 24.33038 Alpha virt. eigenvalues -- 25.66166 25.70856 25.76490 31.04199 31.08821 Alpha virt. eigenvalues -- 31.13461 35.72738 35.74761 49.92536 50.12660 Alpha virt. eigenvalues -- 50.15652 134.39507 215.67049 713.77790 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.540456 2 Cl -0.977392 3 O -0.578313 4 O -0.602890 5 N -0.577072 6 N -0.616392 7 C 0.316508 8 C -0.041512 9 C -0.084929 10 H 0.135935 11 C -0.124787 12 C -0.057009 13 H 0.132074 14 C -0.206748 15 C 0.267908 16 H 0.164133 17 C -0.013526 18 H 0.204339 19 C -0.238640 20 H 0.153193 21 H 0.141228 22 C -0.235652 23 H 0.135549 24 H 0.142297 25 C -0.238261 26 H 0.143269 27 H 0.133716 28 C -0.272493 29 H 0.155416 30 H 0.151092 31 C -0.004582 32 H 0.172333 33 C 0.306159 34 H 0.167738 35 C -0.233475 36 C -0.065322 37 H 0.128397 38 C -0.141639 39 C -0.084923 40 H 0.135081 41 C -0.070943 42 C 0.341106 43 O -0.480160 44 H 0.123932 45 H 0.126214 46 C -0.052235 47 C -0.154809 48 H 0.179779 49 C -0.094593 50 C -0.084823 51 C -0.077332 52 C -0.101704 53 H 0.151713 54 C -0.113341 55 H 0.141308 56 C -0.084616 57 H 0.143720 58 H 0.140096 59 H 0.143469 60 C -0.240668 61 C -0.243270 62 C -0.285534 63 H 0.117245 64 H 0.138955 65 H 0.113963 66 C -0.288371 67 H 0.153750 68 H 0.112302 69 H 0.109992 70 C -0.293342 71 H 0.117651 72 H 0.140650 73 H 0.116125 74 C -0.281996 75 H 0.138859 76 H 0.115426 77 H 0.120950 78 C -0.313814 79 H 0.125747 80 H 0.126257 81 H 0.127754 82 C -0.314901 83 H 0.128994 84 H 0.125893 85 H 0.128379 86 H 0.197824 87 H 0.197134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.540456 2 Cl -0.977392 3 O -0.578313 4 O -0.602890 5 N -0.577072 6 N -0.616392 7 C 0.316508 8 C -0.041512 9 C 0.051007 11 C 0.001426 12 C 0.075065 14 C -0.206748 15 C 0.432041 17 C 0.190813 19 C 0.055781 22 C 0.042193 25 C 0.038724 28 C 0.034015 31 C 0.167751 33 C 0.473897 35 C -0.233475 36 C 0.063075 38 C -0.017707 39 C 0.050158 41 C -0.070943 42 C 0.341106 43 O -0.480160 46 C 0.127544 47 C 0.240149 49 C -0.094593 50 C 0.066890 51 C 0.063976 52 C 0.042016 54 C 0.026755 56 C 0.058853 60 C -0.240668 61 C -0.243270 62 C 0.084628 66 C 0.087673 70 C 0.081084 74 C 0.093240 78 C 0.065944 82 C 0.068366 Electronic spatial extent (au): = 21933.8685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.5735 Y= 5.1346 Z= -17.6540 Tot= 24.0949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.7289 YY= -221.6232 ZZ= -321.9174 XY= -1.9491 XZ= -25.9964 YZ= -19.9372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.3609 YY= 32.4667 ZZ= -67.8276 XY= -1.9491 XZ= -25.9964 YZ= -19.9372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -176.1177 YYY= 151.0227 ZZZ= -233.0819 XYY= -43.9667 XXY= 8.9071 XXZ= -56.5051 XZZ= -102.6301 YZZ= -39.2923 YYZ= -40.3843 XYZ= -33.5028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12964.8619 YYYY= -10509.8981 ZZZZ= -4447.0397 XXXY= 211.4219 XXXZ= -251.8042 YYYX= 111.7306 YYYZ= -55.9196 ZZZX= -329.9172 ZZZY= -276.0992 XXYY= -4008.2456 XXZZ= -3408.6355 YYZZ= -2592.2672 XXYZ= -57.3694 YYXZ= -81.6674 ZZXY= -126.4715 N-N= 6.725419443732D+03 E-N=-2.131469633100D+04 KE= 3.335661086560D+03 1\1\GINC-CX1-5-6-2\FTS\RwB97XD\6-311G(d,p)\C36H44Cl1Mn1N2O3\RZEPA\22-N ov-2013\0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g( d,p) scrf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Tit le Card Required\\0,1\Mn,0.3922121402,0.4843192526,-0.1902071098\Cl,1. 5082594343,1.3307071965,3.3626331044\O,-0.2763915367,-0.9725285711,0.7 403869717\O,2.0194410381,-0.4773062005,-0.2210114073\N,-1.0319651628,1 .571132676,0.5652433902\N,1.3197963112,2.1631034881,-0.2001326573\C,-1 .531551564,-1.2689107148,0.9800148076\C,-1.9215995924,-2.634559364,1.1 175347931\C,-3.2428841268,-2.885815761,1.4393783993\H,-3.5717616815,-3 .9116201873,1.5430707978\C,-4.1976200881,-1.877974206,1.6505133723\C,- 3.8259280607,-0.568690804,1.5208335916\H,-4.5392160548,0.2339299488,1. 6697375832\C,-2.5039910249,-0.2514418316,1.1556250271\C,-2.1383085183, 1.1196050132,1.0634001591\H,-2.8552998039,1.833476185,1.4631372632\C,- 0.667264739,2.9837788102,0.8023583137\H,-0.1808506056,2.9893843132,1.7 861461838\C,-1.7958170267,4.0091847952,0.7901205655\H,-2.5258337588,3. 8020695063,1.5745418603\H,-2.3247713868,3.9721508449,-0.1688452758\C,- 1.2144689997,5.4089554896,1.0130022722\H,-0.799617785,5.4652513897,2.0 259567384\H,-2.0176130959,6.1471390077,0.9569339568\C,-0.1209256226,5. 7385523726,-0.0009400064\H,0.3023724582,6.7238382638,0.2065075543\H,-0 .5568722846,5.7848123434,-1.0056855622\C,0.997934063,4.6928852705,0.01 25081088\H,1.7294434734,4.9368880989,-0.7613614896\H,1.5143649127,4.70 81672602,0.9796650012\C,0.4025924594,3.3122113618,-0.2253322575\H,-0.0 629414703,3.3068723995,-1.2194200325\C,2.6009276273,2.3217076673,-0.27 14307603\H,2.9819529151,3.3401396776,-0.2895222074\C,3.5905572371,1.30 00760711,-0.3571731382\C,4.937509092,1.7121214477,-0.4581973227\H,5.16 79066972,2.7718219127,-0.4267032614\C,5.9294186989,0.7824029716,-0.601 060905\C,5.5851467517,-0.5791267524,-0.6718546555\H,6.3901499271,-1.28 83753472,-0.8153313448\C,4.2880229087,-1.045226384,-0.578308398\C,3.24 79180512,-0.078364327,-0.3823733384\O,-0.1096214238,0.3474839197,-1.69 72227462\H,6.9671041866,1.0818266577,-0.6781363156\H,-5.2145987219,-2. 1445440237,1.9086284204\C,-2.3941432005,1.4507084603,-2.1656247761\C,- 1.1911241524,1.1935708272,-2.8281395754\H,-2.5890400308,2.4604178849,- 1.8190429428\C,-3.404320351,0.4727748047,-1.9243878735\C,-3.1465180837 ,-0.9074487438,-2.0566014523\C,-4.6883204046,0.8899586018,-1.518257121 1\C,-4.1511416181,-1.8286117041,-1.8255723327\H,-2.1516991555,-1.24977 79132,-2.3159034111\C,-5.6935719729,-0.0353978353,-1.3181960413\H,-4.8 834683731,1.9483760022,-1.3839296752\C,-5.425730892,-1.3956304681,-1.4 70239586\H,-3.9412337807,-2.8877404798,-1.9096089391\H,-6.6834509081,0 .2933384605,-1.0263031259\H,-6.2111116348,-2.1215205199,-1.2955372288\ C,3.9523538788,-2.535339068,-0.7155506185\C,-0.9030896631,-3.765393206 5,0.9405621551\C,3.0276278409,-2.7358252809,-1.9322776717\H,2.75514619 2,-3.7919715512,-2.0226803018\H,2.1116360263,-2.1543093377,-1.83704529 43\H,3.5396563381,-2.4360881316,-2.8519692899\C,3.2664675152,-3.042156 4653,0.5641564541\H,2.3430006139,-2.5006077138,0.7514602195\H,3.027781 5564,-4.1056463,0.4627599096\H,3.9295225179,-2.9234478761,1.4271814281 \C,-0.2150032914,-3.6533334696,-0.432784032\H,-0.956973219,-3.72160990 99,-1.2351552367\H,0.3287066525,-2.7172130875,-0.5347050442\H,0.496914 2347,-4.4748034198,-0.5580234723\C,0.129481906,-3.6815099508,2.0801601 718\H,0.6247877395,-2.7112562214,2.0952039455\H,-0.3615077622,-3.83843 81546,3.0454832932\H,0.8926989576,-4.4552649509,1.9544646683\C,5.20609 61015,-3.3907525274,-0.9431458991\H,5.7354879753,-3.1116800822,-1.8589 378685\H,5.9046952917,-3.3257736012,-0.1037107769\H,4.9056506612,-4.43 73572834,-1.0419493246\C,-1.5640316998,-5.1490304236,1.0092151061\H,-0 .7980978496,-5.9135718321,0.8546004131\H,-2.0255861061,-5.3404360769,1 .982039959\H,-2.3234035048,-5.2768005864,0.2318330548\H,-1.1685758937, 0.3834996258,-3.5461808988\H,-0.572110699,2.042865367,-3.0906050117\\V ersion=ES64L-G09RevD.01\State=1-A\HF=-3344.624718\RMSD=4.660e-09\RMSF= 3.401e-06\Dipole=-6.1270798,2.0063267,-6.9496357\Quadrupole=26.3302282 ,24.1460581,-50.4762862,-1.4201104,-19.2221467,-14.8387325\PG=C01 [X(C 36H44Cl1Mn1N2O3)]\\@ Writing a WFN file to "a.wfn" "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 6 days 9 hours 24 minutes 39.2 seconds. File lengths (MBytes): RWF= 8799 Int= 0 D2E= 0 Chk= 98 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 22 01:09:35 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 0.392212140234 0.484319252587 -0.190207109839 Cl 1.508259434324 1.330707196544 3.362633104360 O -0.276391536652 -0.972528571066 0.740386971716 O 2.019441038084 -0.477306200514 -0.221011407335 N -1.031965162754 1.571132676002 0.565243390221 N 1.319796311161 2.163103488111 -0.200132657299 C -1.531551563963 -1.268910714751 0.980014807627 C -1.921599592437 -2.634559363993 1.117534793050 C -3.242884126816 -2.885815760985 1.439378399302 H -3.571761681533 -3.911620187302 1.543070797850 C -4.197620088067 -1.877974205985 1.650513372251 C -3.825928060675 -0.568690804016 1.520833591639 H -4.539216054834 0.233929948838 1.669737583201 C -2.503991024947 -0.251441831568 1.155625027136 C -2.138308518336 1.119605013233 1.063400159055 H -2.855299803906 1.833476184981 1.463137263154 C -0.667264739009 2.983778810158 0.802358313713 H -0.180850605629 2.989384313222 1.786146183789 C -1.795817026725 4.009184795183 0.790120565456 H -2.525833758810 3.802069506301 1.574541860302 H -2.324771386835 3.972150844887 -0.168845275776 C -1.214468999701 5.408955489556 1.013002272174 H -0.799617785037 5.465251389702 2.025956738394 H -2.017613095912 6.147139007663 0.956933956803 C -0.120925622619 5.738552372558 -0.000940006383 H 0.302372458229 6.723838263765 0.206507554293 H -0.556872284574 5.784812343364 -1.005685562157 C 0.997934063041 4.692885270510 0.012508108836 H 1.729443473409 4.936888098880 -0.761361489616 H 1.514364912679 4.708167260195 0.979665001199 C 0.402592459395 3.312211361785 -0.225332257491 H -0.062941470277 3.306872399509 -1.219420032488 C 2.600927627262 2.321707667343 -0.271430760259 H 2.981952915103 3.340139677593 -0.289522207382 C 3.590557237082 1.300076071124 -0.357173138210 C 4.937509091992 1.712121447706 -0.458197322730 H 5.167906697244 2.771821912745 -0.426703261393 C 5.929418698915 0.782402971586 -0.601060904951 C 5.585146751741 -0.579126752396 -0.671854655528 H 6.390149927085 -1.288375347230 -0.815331344791 C 4.288022908703 -1.045226383975 -0.578308398016 C 3.247918051229 -0.078364327029 -0.382373338394 O -0.109621423815 0.347483919719 -1.697222746228 H 6.967104186553 1.081826657736 -0.678136315625 H -5.214598721930 -2.144544023681 1.908628420389 C -2.394143200511 1.450708460284 -2.165624776134 C -1.191124152399 1.193570827248 -2.828139575390 H -2.589040030837 2.460417884948 -1.819042942793 C -3.404320351029 0.472774804698 -1.924387873463 C -3.146518083723 -0.907448743803 -2.056601452256 C -4.688320404590 0.889958601793 -1.518257121063 C -4.151141618092 -1.828611704147 -1.825572332748 H -2.151699155506 -1.249777913235 -2.315903411130 C -5.693571972923 -0.035397835311 -1.318196041331 H -4.883468373147 1.948376002203 -1.383929675181 C -5.425730891997 -1.395630468053 -1.470239586033 H -3.941233780746 -2.887740479753 -1.909608939114 H -6.683450908140 0.293338460470 -1.026303125897 H -6.211111634752 -2.121520519941 -1.295537228816 C 3.952353878768 -2.535339067992 -0.715550618503 C -0.903089663150 -3.765393206489 0.940562155117 C 3.027627840925 -2.735825280902 -1.932277671674 H 2.755146192039 -3.791971551221 -2.022680301809 H 2.111636026303 -2.154309337712 -1.837045294314 H 3.539656338086 -2.436088131639 -2.851969289911 C 3.266467515168 -3.042156465331 0.564156454089 H 2.343000613909 -2.500607713833 0.751460219520 H 3.027781556366 -4.105646300036 0.462759909621 H 3.929522517854 -2.923447876063 1.427181428134 C -0.215003291423 -3.653333469628 -0.432784032012 H -0.956973219020 -3.721609909935 -1.235155236726 H 0.328706652519 -2.717213087475 -0.534705044214 H 0.496914234724 -4.474803419757 -0.558023472253 C 0.129481905997 -3.681509950802 2.080160171815 H 0.624787739518 -2.711256221375 2.095203945533 H -0.361507762238 -3.838438154550 3.045483293183 H 0.892698957574 -4.455264950927 1.954464668318 C 5.206096101532 -3.390752527390 -0.943145899118 H 5.735487975346 -3.111680082182 -1.858937868468 H 5.904695291731 -3.325773601168 -0.103710776862 H 4.905650661166 -4.437357283392 -1.041949324619 C -1.564031699793 -5.149030423570 1.009215106084 H -0.798097849647 -5.913571832082 0.854600413071 H -2.025586106122 -5.340436076853 1.982039958982 H -2.323403504751 -5.276800586437 0.231833054781 H -1.168575893663 0.383499625805 -3.546180898797 H -0.572110698981 2.042865366952 -3.090605011655 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 0.392825 0.483373 -0.189141 2 17 0 1.514248 1.328485 3.362310 3 8 0 -0.279174 -0.971049 0.742801 4 8 0 2.017267 -0.482927 -0.220773 5 7 0 -1.027604 1.574671 0.566900 6 7 0 1.325206 2.159487 -0.200750 7 6 0 -1.534978 -1.263704 0.983632 8 6 0 -1.928822 -2.628155 1.122219 9 6 0 -3.250552 -2.875451 1.445297 10 1 0 -3.582280 -3.900253 1.549821 11 6 0 -4.202222 -1.864764 1.656676 12 6 0 -3.826889 -0.556621 1.525975 13 1 0 -4.537751 0.248120 1.675034 14 6 0 -2.504353 -0.243359 1.159496 15 6 0 -2.134821 1.126585 1.066221 16 1 0 -2.849432 1.842723 1.466165 17 6 0 -0.658662 2.986395 0.802943 18 1 0 -0.171415 2.991140 1.786324 19 6 0 -1.784282 4.015023 0.791085 20 1 0 -2.514236 3.810425 1.576225 21 1 0 -2.314138 3.978985 -0.167421 22 6 0 -1.198741 5.413243 1.012722 23 1 0 -0.782888 5.468899 2.025301 24 1 0 -1.999814 6.153694 0.956919 25 6 0 -0.105102 5.739156 -0.002308 26 1 0 0.321189 6.723337 0.204252 27 1 0 -0.541751 5.786120 -1.006716 28 6 0 1.010768 4.690295 0.010781 29 1 0 1.742330 4.931782 -0.763829 30 1 0 1.528045 4.704622 0.977500 31 6 0 0.411277 3.311204 -0.225814 32 1 0 -0.055098 3.306660 -1.219512 33 6 0 2.606727 2.314382 -0.273199 34 1 0 2.990652 3.331708 -0.292161 35 6 0 3.593354 1.289873 -0.359207 36 6 0 4.941396 1.698003 -0.461574 37 1 0 5.174854 2.757056 -0.430848 38 6 0 5.930519 0.765369 -0.604755 39 6 0 5.582290 -0.595207 -0.674521 40 1 0 6.385139 -1.306836 -0.818281 41 6 0 4.283915 -1.057538 -0.579644 42 6 0 3.246747 -0.087594 -0.383372 43 8 0 -0.110652 0.347159 -1.695665 44 1 0 6.968994 1.061777 -0.682855 45 1 0 -5.219744 -2.128280 1.915780 46 6 0 -2.392393 1.456670 -2.162770 47 6 0 -1.190667 1.195728 -2.826143 48 1 0 -2.584108 2.467121 -1.816576 49 6 0 -3.405166 0.481765 -1.920162 50 6 0 -3.151428 -0.899263 -2.051838 51 6 0 -4.687627 0.902845 -1.513192 52 6 0 -4.158494 -1.817419 -1.819474 53 1 0 -2.157810 -1.244581 -2.311780 54 6 0 -5.695359 -0.019519 -1.311793 55 1 0 -4.879631 1.961890 -1.379279 56 6 0 -5.431542 -1.380595 -1.463318 57 1 0 -3.951691 -2.877190 -1.903108 58 1 0 -6.684049 0.312210 -1.019257 59 1 0 -6.218853 -2.104138 -1.287569 60 6 0 3.943865 -2.546757 -0.715797 61 6 0 -0.913703 -3.761998 0.945017 62 6 0 3.017556 -2.745252 -1.931646 63 1 0 2.741976 -3.800662 -2.021248 64 1 0 2.103314 -2.161063 -1.835970 65 1 0 3.529676 -2.447482 -2.851926 66 6 0 3.257594 -3.050914 0.564755 67 1 0 2.335839 -2.506620 0.752531 68 1 0 3.015779 -4.113770 0.464136 69 1 0 3.921705 -2.933637 1.427164 70 6 0 -0.226441 -3.652654 -0.428961 71 1 0 -0.969271 -3.719240 -1.230679 72 1 0 0.319863 -2.718151 -0.531843 73 1 0 0.483016 -4.476228 -0.554345 74 6 0 0.120053 -3.680456 2.083711 75 1 0 0.618148 -2.711617 2.097815 76 1 0 -0.370581 -3.835454 3.049527 77 1 0 0.880945 -4.456462 1.957803 78 6 0 5.194962 -3.405882 -0.943967 79 1 0 5.724389 -3.128823 -1.860350 80 1 0 5.894442 -3.342450 -0.105148 81 1 0 4.891438 -4.451675 -1.041952 82 6 0 -1.578548 -5.143699 1.014971 83 1 0 -0.814936 -5.910515 0.860137 84 1 0 -2.039839 -5.333254 1.988283 85 1 0 -2.338929 -5.269714 0.238290 86 1 0 -1.171036 0.385206 -3.543762 87 1 0 -0.569442 2.043103 -3.089585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0961284 0.0744407 0.0531210 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 6725.5282010118 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 = 6725.4194437319 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= 1.46D-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= 75571083. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 4997. Iteration 1 A*A^-1 deviation from orthogonality is 4.58D-15 for 2196 625. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 821. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 2196 625. Error on total polarization charges = 0.02238 SCF Done: E(RwB97XD) = -3344.62471803 A.U. after 1 cycles NFock= 1 Conv=0.48D-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 0.11260037D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 264 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 4.74D+02 1.15D+01. AX will form 72 AO Fock derivatives at one time. 261 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 1.87D+02 3.02D+00. 261 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 1.17D+01 4.99D-01. 261 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 1.97D-01 3.41D-02. 261 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 2.17D-03 3.63D-03. 261 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 1.96D-05 2.97D-04. 244 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 1.44D-07 2.01D-05. 117 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 9.00D-10 1.63D-06. 14 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 5.28D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 3.30D-14 1.56D-08. 1 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 5.08D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 1948 with 264 vectors. Isotropic polarizability for W= 0.000000 796.73 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 -- -235.75926-101.60880 -27.53750 -23.62071 -23.60333 Alpha occ. eigenvalues -- -23.59268 -19.31886 -19.25790 -19.24377 -14.48982 Alpha occ. eigenvalues -- -14.48626 -10.36926 -10.36925 -10.36821 -10.36368 Alpha occ. eigenvalues -- -10.34367 -10.34178 -10.34144 -10.33737 -10.32179 Alpha occ. eigenvalues -- -10.31299 -10.31269 -10.31127 -10.30914 -10.30360 Alpha occ. eigenvalues -- -10.30340 -10.30318 -10.30297 -10.30254 -10.30089 Alpha occ. eigenvalues -- -10.30036 -10.30032 -10.29965 -10.29659 -10.29577 Alpha occ. eigenvalues -- -10.29546 -10.29490 -10.28929 -10.28670 -10.28646 Alpha occ. eigenvalues -- -10.28507 -10.26768 -10.26652 -10.26206 -10.26117 Alpha occ. eigenvalues -- -10.25903 -10.25677 -9.47714 -7.22004 -7.22000 Alpha occ. eigenvalues -- -7.21989 -3.34799 -2.22856 -2.19353 -2.17648 Alpha occ. eigenvalues -- -1.14569 -1.13475 -1.08859 -1.08086 -1.06201 Alpha occ. eigenvalues -- -0.99058 -0.97403 -0.96763 -0.95215 -0.92585 Alpha occ. eigenvalues -- -0.92389 -0.92328 -0.88926 -0.87822 -0.87077 Alpha occ. eigenvalues -- -0.85478 -0.85012 -0.84799 -0.83793 -0.83280 Alpha occ. eigenvalues -- -0.79423 -0.78550 -0.78386 -0.77958 -0.77515 Alpha occ. eigenvalues -- -0.76952 -0.76599 -0.75410 -0.72808 -0.72353 Alpha occ. eigenvalues -- -0.72141 -0.71959 -0.71205 -0.68411 -0.68046 Alpha occ. eigenvalues -- -0.67506 -0.66118 -0.65470 -0.64399 -0.63214 Alpha occ. eigenvalues -- -0.63125 -0.61281 -0.60886 -0.60180 -0.59545 Alpha occ. eigenvalues -- -0.59295 -0.57571 -0.57252 -0.57077 -0.56599 Alpha occ. eigenvalues -- -0.56199 -0.56072 -0.55646 -0.55215 -0.54812 Alpha occ. eigenvalues -- -0.54434 -0.54201 -0.53812 -0.53473 -0.53307 Alpha occ. eigenvalues -- -0.52897 -0.52629 -0.52411 -0.52358 -0.51764 Alpha occ. eigenvalues -- -0.51678 -0.51048 -0.50677 -0.50195 -0.49470 Alpha occ. eigenvalues -- -0.49115 -0.48513 -0.47957 -0.47758 -0.47601 Alpha occ. eigenvalues -- -0.47493 -0.46969 -0.46300 -0.46012 -0.45777 Alpha occ. eigenvalues -- -0.45678 -0.45440 -0.45347 -0.45079 -0.44944 Alpha occ. eigenvalues -- -0.44861 -0.44620 -0.44143 -0.44000 -0.43332 Alpha occ. eigenvalues -- -0.43236 -0.43016 -0.42626 -0.42261 -0.41967 Alpha occ. eigenvalues -- -0.41674 -0.41105 -0.40911 -0.40770 -0.40641 Alpha occ. eigenvalues -- -0.40054 -0.39178 -0.38865 -0.38487 -0.37100 Alpha occ. eigenvalues -- -0.35470 -0.34293 -0.33825 -0.33359 -0.32706 Alpha occ. eigenvalues -- -0.32682 -0.32338 -0.30418 -0.29488 -0.28981 Alpha virt. eigenvalues -- -0.09349 -0.04425 -0.01552 -0.00463 -0.00251 Alpha virt. eigenvalues -- 0.03771 0.04385 0.05008 0.06613 0.06950 Alpha virt. eigenvalues -- 0.09724 0.10082 0.10458 0.11019 0.11736 Alpha virt. eigenvalues -- 0.12220 0.12673 0.12764 0.13154 0.13303 Alpha virt. eigenvalues -- 0.14115 0.14296 0.15003 0.15102 0.15901 Alpha virt. eigenvalues -- 0.16196 0.16530 0.16834 0.17426 0.17577 Alpha virt. eigenvalues -- 0.17789 0.18014 0.18244 0.18488 0.18829 Alpha virt. eigenvalues -- 0.19453 0.19800 0.20065 0.20535 0.20873 Alpha virt. eigenvalues -- 0.20928 0.21144 0.21354 0.21547 0.22008 Alpha virt. eigenvalues -- 0.22201 0.22377 0.22814 0.23149 0.23637 Alpha virt. eigenvalues -- 0.23815 0.24037 0.24344 0.24608 0.24625 Alpha virt. eigenvalues -- 0.25086 0.25300 0.25528 0.26122 0.26286 Alpha virt. eigenvalues -- 0.27044 0.27388 0.27484 0.27792 0.28024 Alpha virt. eigenvalues -- 0.28387 0.28883 0.29245 0.29326 0.30112 Alpha virt. eigenvalues -- 0.30306 0.30820 0.30960 0.31292 0.31613 Alpha virt. eigenvalues -- 0.32246 0.32594 0.32866 0.33197 0.33647 Alpha virt. eigenvalues -- 0.33915 0.34010 0.34436 0.34667 0.35064 Alpha virt. eigenvalues -- 0.35171 0.35646 0.36210 0.36456 0.36981 Alpha virt. eigenvalues -- 0.37031 0.37495 0.37775 0.37914 0.38178 Alpha virt. eigenvalues -- 0.38619 0.39203 0.39997 0.40035 0.40347 Alpha virt. eigenvalues -- 0.40915 0.41171 0.41454 0.41904 0.42389 Alpha virt. eigenvalues -- 0.42423 0.42784 0.43058 0.43278 0.43693 Alpha virt. eigenvalues -- 0.43923 0.44371 0.44727 0.45099 0.45172 Alpha virt. eigenvalues -- 0.45604 0.46022 0.46262 0.46574 0.47059 Alpha virt. eigenvalues -- 0.47417 0.47689 0.47928 0.48146 0.48229 Alpha virt. eigenvalues -- 0.48580 0.48661 0.49376 0.49516 0.49665 Alpha virt. eigenvalues -- 0.50309 0.50609 0.50887 0.51295 0.51399 Alpha virt. eigenvalues -- 0.51879 0.52042 0.52435 0.52813 0.53089 Alpha virt. eigenvalues -- 0.53461 0.54007 0.54435 0.54670 0.55017 Alpha virt. eigenvalues -- 0.55755 0.55938 0.56241 0.56635 0.57293 Alpha virt. eigenvalues -- 0.57537 0.58164 0.58306 0.58790 0.59139 Alpha virt. eigenvalues -- 0.59227 0.59583 0.60086 0.60572 0.60796 Alpha virt. eigenvalues -- 0.60942 0.61252 0.61466 0.62087 0.62543 Alpha virt. eigenvalues -- 0.63270 0.63631 0.63735 0.64168 0.64280 Alpha virt. eigenvalues -- 0.64433 0.64806 0.65191 0.65367 0.65679 Alpha virt. eigenvalues -- 0.65859 0.66222 0.66420 0.66705 0.66945 Alpha virt. eigenvalues -- 0.67039 0.67121 0.67483 0.67763 0.68015 Alpha virt. eigenvalues -- 0.68257 0.68404 0.68721 0.68925 0.69038 Alpha virt. eigenvalues -- 0.69150 0.69350 0.69633 0.69838 0.70163 Alpha virt. eigenvalues -- 0.70341 0.70607 0.70751 0.70956 0.71285 Alpha virt. eigenvalues -- 0.71436 0.71552 0.71918 0.72021 0.72482 Alpha virt. eigenvalues -- 0.72504 0.72834 0.73101 0.73243 0.73646 Alpha virt. eigenvalues -- 0.73824 0.74193 0.74347 0.74401 0.74692 Alpha virt. eigenvalues -- 0.75092 0.75354 0.75760 0.76239 0.76470 Alpha virt. eigenvalues -- 0.76905 0.77281 0.77725 0.77776 0.78017 Alpha virt. eigenvalues -- 0.78714 0.78747 0.79031 0.79253 0.79872 Alpha virt. eigenvalues -- 0.80215 0.80787 0.81097 0.81258 0.81833 Alpha virt. eigenvalues -- 0.82146 0.82339 0.82610 0.83372 0.83795 Alpha virt. eigenvalues -- 0.84326 0.84738 0.85056 0.85585 0.86117 Alpha virt. eigenvalues -- 0.86444 0.86765 0.87331 0.88225 0.88409 Alpha virt. eigenvalues -- 0.88972 0.89487 0.89790 0.90365 0.91159 Alpha virt. eigenvalues -- 0.91672 0.92305 0.93297 0.93634 0.93779 Alpha virt. eigenvalues -- 0.94646 0.95389 0.95488 0.95821 0.96477 Alpha virt. eigenvalues -- 0.97242 0.97559 0.98370 0.98790 0.99336 Alpha virt. eigenvalues -- 0.99951 1.00153 1.01147 1.01563 1.01811 Alpha virt. eigenvalues -- 1.02329 1.02390 1.03809 1.03964 1.04034 Alpha virt. eigenvalues -- 1.04251 1.04657 1.05068 1.05136 1.05274 Alpha virt. eigenvalues -- 1.05702 1.05957 1.06788 1.06991 1.07375 Alpha virt. eigenvalues -- 1.08064 1.08339 1.08844 1.09286 1.09759 Alpha virt. eigenvalues -- 1.10009 1.10161 1.11030 1.11722 1.12163 Alpha virt. eigenvalues -- 1.12383 1.12787 1.13402 1.13867 1.14132 Alpha virt. eigenvalues -- 1.15143 1.15814 1.16332 1.16718 1.17242 Alpha virt. eigenvalues -- 1.17489 1.17963 1.18640 1.18815 1.19915 Alpha virt. eigenvalues -- 1.20024 1.20372 1.20420 1.20857 1.21927 Alpha virt. eigenvalues -- 1.22366 1.22797 1.23850 1.24026 1.24192 Alpha virt. eigenvalues -- 1.25025 1.25731 1.25952 1.26433 1.26918 Alpha virt. eigenvalues -- 1.27651 1.28584 1.29234 1.30812 1.30938 Alpha virt. eigenvalues -- 1.31235 1.31863 1.32750 1.33441 1.33913 Alpha virt. eigenvalues -- 1.34156 1.34583 1.34699 1.35524 1.36708 Alpha virt. eigenvalues -- 1.37409 1.38205 1.38866 1.40226 1.42155 Alpha virt. eigenvalues -- 1.43573 1.44633 1.45284 1.46099 1.46196 Alpha virt. eigenvalues -- 1.46797 1.47290 1.47761 1.48252 1.48480 Alpha virt. eigenvalues -- 1.49146 1.49385 1.50027 1.50104 1.50711 Alpha virt. eigenvalues -- 1.51220 1.52354 1.52710 1.52999 1.53276 Alpha virt. eigenvalues -- 1.53597 1.53786 1.54122 1.54321 1.55035 Alpha virt. eigenvalues -- 1.55140 1.55542 1.56027 1.56353 1.56883 Alpha virt. eigenvalues -- 1.57236 1.57356 1.57440 1.57872 1.58242 Alpha virt. eigenvalues -- 1.58347 1.58579 1.58655 1.59110 1.59416 Alpha virt. eigenvalues -- 1.59629 1.59704 1.60033 1.60361 1.60504 Alpha virt. eigenvalues -- 1.60888 1.61799 1.61984 1.62096 1.62450 Alpha virt. eigenvalues -- 1.62884 1.63059 1.63356 1.63807 1.63915 Alpha virt. eigenvalues -- 1.64371 1.64931 1.65345 1.65758 1.66169 Alpha virt. eigenvalues -- 1.66638 1.66952 1.67376 1.67736 1.67924 Alpha virt. eigenvalues -- 1.68383 1.68910 1.69299 1.69921 1.70297 Alpha virt. eigenvalues -- 1.70563 1.71047 1.71662 1.71795 1.71911 Alpha virt. eigenvalues -- 1.72552 1.72857 1.73017 1.73200 1.73500 Alpha virt. eigenvalues -- 1.73962 1.74195 1.74833 1.74961 1.75482 Alpha virt. eigenvalues -- 1.76004 1.76348 1.76469 1.76704 1.77207 Alpha virt. eigenvalues -- 1.77852 1.78079 1.78853 1.79082 1.79746 Alpha virt. eigenvalues -- 1.80257 1.80355 1.80601 1.81332 1.81565 Alpha virt. eigenvalues -- 1.81619 1.81997 1.82253 1.82571 1.82875 Alpha virt. eigenvalues -- 1.83281 1.83467 1.84093 1.84354 1.84970 Alpha virt. eigenvalues -- 1.85089 1.85146 1.85781 1.85979 1.86361 Alpha virt. eigenvalues -- 1.86530 1.87268 1.87719 1.88182 1.88669 Alpha virt. eigenvalues -- 1.89166 1.89541 1.89992 1.90847 1.91357 Alpha virt. eigenvalues -- 1.91404 1.91861 1.92583 1.93155 1.93372 Alpha virt. eigenvalues -- 1.93625 1.94022 1.94283 1.94950 1.95145 Alpha virt. eigenvalues -- 1.95986 1.96509 1.96856 1.97448 1.97859 Alpha virt. eigenvalues -- 1.97978 1.98373 1.99053 1.99402 1.99640 Alpha virt. eigenvalues -- 2.00019 2.00504 2.00715 2.01126 2.01570 Alpha virt. eigenvalues -- 2.01914 2.02472 2.02792 2.02915 2.03216 Alpha virt. eigenvalues -- 2.03869 2.04091 2.04578 2.04608 2.05183 Alpha virt. eigenvalues -- 2.05522 2.05748 2.06300 2.06810 2.07267 Alpha virt. eigenvalues -- 2.07947 2.08591 2.09146 2.09717 2.10175 Alpha virt. eigenvalues -- 2.10403 2.11062 2.12018 2.12833 2.14085 Alpha virt. eigenvalues -- 2.14660 2.14883 2.15296 2.15931 2.16086 Alpha virt. eigenvalues -- 2.17185 2.17933 2.18126 2.18876 2.19419 Alpha virt. eigenvalues -- 2.19739 2.20318 2.20792 2.21128 2.21657 Alpha virt. eigenvalues -- 2.22692 2.23024 2.23624 2.24518 2.25330 Alpha virt. eigenvalues -- 2.26186 2.26291 2.27006 2.27209 2.28504 Alpha virt. eigenvalues -- 2.28675 2.29617 2.30038 2.30880 2.31047 Alpha virt. eigenvalues -- 2.31255 2.31944 2.32205 2.32437 2.32844 Alpha virt. eigenvalues -- 2.33998 2.34516 2.34832 2.35119 2.36321 Alpha virt. eigenvalues -- 2.36460 2.37218 2.37811 2.38107 2.39172 Alpha virt. eigenvalues -- 2.39600 2.39932 2.40356 2.40562 2.41358 Alpha virt. eigenvalues -- 2.42013 2.42354 2.42752 2.43576 2.43941 Alpha virt. eigenvalues -- 2.44204 2.45370 2.45963 2.46452 2.46752 Alpha virt. eigenvalues -- 2.47549 2.48005 2.48142 2.48909 2.49023 Alpha virt. eigenvalues -- 2.49286 2.49742 2.50242 2.51129 2.51469 Alpha virt. eigenvalues -- 2.52141 2.52587 2.53846 2.54279 2.55384 Alpha virt. eigenvalues -- 2.55865 2.56214 2.56565 2.57232 2.57764 Alpha virt. eigenvalues -- 2.57911 2.58618 2.59743 2.60063 2.60426 Alpha virt. eigenvalues -- 2.60901 2.61235 2.61705 2.61818 2.62209 Alpha virt. eigenvalues -- 2.62452 2.63135 2.63359 2.64182 2.64656 Alpha virt. eigenvalues -- 2.65164 2.65270 2.65700 2.65724 2.66496 Alpha virt. eigenvalues -- 2.67534 2.67714 2.68147 2.68665 2.68892 Alpha virt. eigenvalues -- 2.69231 2.69766 2.70336 2.70440 2.70502 Alpha virt. eigenvalues -- 2.71121 2.71341 2.71720 2.72359 2.72416 Alpha virt. eigenvalues -- 2.72556 2.73327 2.73658 2.74289 2.74720 Alpha virt. eigenvalues -- 2.75891 2.75949 2.76087 2.76709 2.76836 Alpha virt. eigenvalues -- 2.77533 2.77840 2.78398 2.78703 2.79037 Alpha virt. eigenvalues -- 2.79400 2.79703 2.80304 2.80526 2.80781 Alpha virt. eigenvalues -- 2.81412 2.81702 2.82163 2.82591 2.82666 Alpha virt. eigenvalues -- 2.83075 2.83754 2.84306 2.84402 2.84862 Alpha virt. eigenvalues -- 2.84915 2.85493 2.86121 2.86672 2.86879 Alpha virt. eigenvalues -- 2.87821 2.88141 2.88620 2.89218 2.89633 Alpha virt. eigenvalues -- 2.89829 2.89941 2.90876 2.91083 2.92105 Alpha virt. eigenvalues -- 2.92465 2.92719 2.93284 2.93630 2.94742 Alpha virt. eigenvalues -- 2.94893 2.95793 2.96593 2.96726 2.97517 Alpha virt. eigenvalues -- 2.98143 2.98281 2.99143 2.99487 2.99649 Alpha virt. eigenvalues -- 2.99813 3.00554 3.01291 3.02788 3.04221 Alpha virt. eigenvalues -- 3.04424 3.04935 3.05703 3.06106 3.07017 Alpha virt. eigenvalues -- 3.07695 3.08198 3.09017 3.10508 3.11063 Alpha virt. eigenvalues -- 3.11726 3.12230 3.12864 3.14334 3.14773 Alpha virt. eigenvalues -- 3.15393 3.15990 3.17137 3.17647 3.18292 Alpha virt. eigenvalues -- 3.19047 3.19408 3.20596 3.21828 3.22373 Alpha virt. eigenvalues -- 3.22930 3.24257 3.25196 3.25839 3.27778 Alpha virt. eigenvalues -- 3.28571 3.29308 3.29429 3.30946 3.31521 Alpha virt. eigenvalues -- 3.32863 3.33788 3.33954 3.34749 3.35198 Alpha virt. eigenvalues -- 3.35874 3.36906 3.37569 3.38986 3.40315 Alpha virt. eigenvalues -- 3.41730 3.42929 3.45290 3.45773 3.46096 Alpha virt. eigenvalues -- 3.47814 3.50439 3.51672 3.52733 3.53264 Alpha virt. eigenvalues -- 3.55824 3.58960 3.59399 3.60576 3.61689 Alpha virt. eigenvalues -- 3.63310 3.63865 3.64515 3.66980 3.67424 Alpha virt. eigenvalues -- 3.70269 3.72238 3.72970 3.75906 3.76540 Alpha virt. eigenvalues -- 3.77823 3.79170 3.80420 3.81000 3.84755 Alpha virt. eigenvalues -- 3.87199 3.87712 3.88071 3.88547 3.88947 Alpha virt. eigenvalues -- 3.89193 3.89549 3.90314 3.90563 3.90702 Alpha virt. eigenvalues -- 3.91369 3.91771 3.92054 3.92171 3.94483 Alpha virt. eigenvalues -- 3.95400 3.95809 3.96463 3.97861 3.98548 Alpha virt. eigenvalues -- 4.00678 4.05815 4.07471 4.11185 4.13362 Alpha virt. eigenvalues -- 4.13918 4.14761 4.19335 4.19747 4.20203 Alpha virt. eigenvalues -- 4.22319 4.23231 4.23573 4.24316 4.28471 Alpha virt. eigenvalues -- 4.33965 4.35902 4.36359 4.37556 4.39176 Alpha virt. eigenvalues -- 4.39968 4.40345 4.43590 4.46749 4.49235 Alpha virt. eigenvalues -- 4.51947 4.54759 4.55840 4.57651 4.60699 Alpha virt. eigenvalues -- 4.91521 4.92622 4.92856 4.99946 5.03367 Alpha virt. eigenvalues -- 5.11494 5.13714 5.15270 5.17917 5.34255 Alpha virt. eigenvalues -- 5.41085 5.49030 5.49541 5.57450 5.59803 Alpha virt. eigenvalues -- 5.67964 5.77865 5.78315 6.11215 7.64433 Alpha virt. eigenvalues -- 7.70842 7.82376 9.64882 23.64659 23.66765 Alpha virt. eigenvalues -- 23.68126 23.68820 23.91148 23.92198 23.93619 Alpha virt. eigenvalues -- 23.93792 23.94648 24.00775 24.01987 24.02216 Alpha virt. eigenvalues -- 24.02882 24.03238 24.03518 24.04976 24.05607 Alpha virt. eigenvalues -- 24.05853 24.07807 24.07973 24.08497 24.08969 Alpha virt. eigenvalues -- 24.09264 24.09619 24.09708 24.12035 24.12683 Alpha virt. eigenvalues -- 24.14933 24.15541 24.16110 24.17740 24.23692 Alpha virt. eigenvalues -- 24.23898 24.24125 24.31643 24.32839 24.33038 Alpha virt. eigenvalues -- 25.66166 25.70856 25.76490 31.04199 31.08821 Alpha virt. eigenvalues -- 31.13461 35.72738 35.74761 49.92536 50.12660 Alpha virt. eigenvalues -- 50.15652 134.39507 215.67049 713.77790 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.540455 2 Cl -0.977392 3 O -0.578313 4 O -0.602891 5 N -0.577072 6 N -0.616392 7 C 0.316508 8 C -0.041513 9 C -0.084928 10 H 0.135935 11 C -0.124787 12 C -0.057009 13 H 0.132074 14 C -0.206748 15 C 0.267907 16 H 0.164134 17 C -0.013526 18 H 0.204339 19 C -0.238640 20 H 0.153193 21 H 0.141228 22 C -0.235652 23 H 0.135549 24 H 0.142297 25 C -0.238261 26 H 0.143269 27 H 0.133716 28 C -0.272493 29 H 0.155416 30 H 0.151092 31 C -0.004582 32 H 0.172333 33 C 0.306159 34 H 0.167738 35 C -0.233474 36 C -0.065322 37 H 0.128397 38 C -0.141639 39 C -0.084923 40 H 0.135081 41 C -0.070944 42 C 0.341106 43 O -0.480157 44 H 0.123932 45 H 0.126214 46 C -0.052236 47 C -0.154809 48 H 0.179779 49 C -0.094594 50 C -0.084824 51 C -0.077332 52 C -0.101704 53 H 0.151713 54 C -0.113341 55 H 0.141308 56 C -0.084616 57 H 0.143720 58 H 0.140095 59 H 0.143469 60 C -0.240668 61 C -0.243271 62 C -0.285534 63 H 0.117245 64 H 0.138955 65 H 0.113963 66 C -0.288371 67 H 0.153750 68 H 0.112302 69 H 0.109992 70 C -0.293342 71 H 0.117651 72 H 0.140650 73 H 0.116125 74 C -0.281996 75 H 0.138859 76 H 0.115426 77 H 0.120951 78 C -0.313814 79 H 0.125747 80 H 0.126257 81 H 0.127754 82 C -0.314901 83 H 0.128995 84 H 0.125894 85 H 0.128380 86 H 0.197824 87 H 0.197134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.540455 2 Cl -0.977392 3 O -0.578313 4 O -0.602891 5 N -0.577072 6 N -0.616392 7 C 0.316508 8 C -0.041513 9 C 0.051007 11 C 0.001427 12 C 0.075065 14 C -0.206748 15 C 0.432041 17 C 0.190813 19 C 0.055781 22 C 0.042194 25 C 0.038724 28 C 0.034015 31 C 0.167751 33 C 0.473897 35 C -0.233474 36 C 0.063075 38 C -0.017707 39 C 0.050158 41 C -0.070944 42 C 0.341106 43 O -0.480157 46 C 0.127543 47 C 0.240149 49 C -0.094594 50 C 0.066890 51 C 0.063976 52 C 0.042016 54 C 0.026755 56 C 0.058853 60 C -0.240668 61 C -0.243271 62 C 0.084628 66 C 0.087673 70 C 0.081084 74 C 0.093240 78 C 0.065944 82 C 0.068367 APT charges: 1 1 Mn 1.009797 2 Cl -1.035330 3 O -1.018133 4 O -1.811555 5 N -0.453165 6 N -1.102628 7 C 0.622553 8 C -0.129085 9 C 0.136889 10 H 0.078105 11 C -0.325814 12 C 0.192712 13 H 0.066061 14 C -0.603137 15 C 0.820295 16 H 0.046099 17 C 0.421387 18 H -0.012937 19 C -0.010581 20 H -0.018436 21 H -0.026851 22 C 0.170216 23 H -0.045237 24 H -0.054508 25 C 0.115868 26 H -0.047591 27 H -0.038680 28 C 0.105261 29 H -0.038216 30 H -0.032621 31 C 0.217887 32 H -0.059332 33 C 1.339879 34 H 0.021843 35 C -0.852847 36 C 0.323183 37 H 0.048378 38 C -0.461149 39 C 0.158561 40 H 0.052863 41 C -0.316898 42 C 1.189301 43 O 1.553165 44 H 0.024361 45 H 0.043147 46 C 1.202226 47 C -1.733564 48 H 0.152069 49 C -0.815232 50 C 0.078822 51 C 0.337577 52 C -0.352538 53 H 0.095896 54 C -0.179326 55 H 0.070986 56 C 0.094381 57 H 0.060988 58 H 0.039084 59 H 0.054705 60 C 0.206469 61 C 0.223702 62 C 0.020564 63 H -0.036680 64 H 0.011264 65 H -0.041838 66 C 0.014862 67 H 0.058329 68 H -0.040585 69 H -0.046700 70 C -0.017209 71 H -0.028004 72 H 0.049500 73 H -0.031270 74 C -0.001805 75 H 0.045120 76 H -0.033616 77 H -0.038658 78 C 0.062200 79 H -0.031354 80 H -0.030547 81 H -0.025550 82 C 0.041102 83 H -0.024538 84 H -0.025627 85 H -0.025398 86 H 0.203971 87 H 0.173141 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.009797 2 Cl -1.035330 3 O -1.018133 4 O -1.811555 5 N -0.453165 6 N -1.102628 7 C 0.622553 8 C -0.129085 9 C 0.214994 11 C -0.282667 12 C 0.258773 14 C -0.603137 15 C 0.866394 17 C 0.408450 19 C -0.055868 22 C 0.070471 25 C 0.029597 28 C 0.034424 31 C 0.158555 33 C 1.361722 35 C -0.852847 36 C 0.371561 38 C -0.436788 39 C 0.211424 41 C -0.316898 42 C 1.189301 43 O 1.553165 46 C 1.354295 47 C -1.356452 49 C -0.815232 50 C 0.174717 51 C 0.408563 52 C -0.291551 54 C -0.140242 56 C 0.149085 60 C 0.206469 61 C 0.223702 62 C -0.046690 66 C -0.014093 70 C -0.026982 74 C -0.028959 78 C -0.025250 82 C -0.034461 Electronic spatial extent (au): = 21933.8684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.5735 Y= 5.1346 Z= -17.6541 Tot= 24.0949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -218.7289 YY= -221.6232 ZZ= -321.9174 XY= -1.9491 XZ= -25.9964 YZ= -19.9372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.3609 YY= 32.4666 ZZ= -67.8276 XY= -1.9491 XZ= -25.9964 YZ= -19.9372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -176.1180 YYY= 151.0223 ZZZ= -233.0819 XYY= -43.9668 XXY= 8.9069 XXZ= -56.5050 XZZ= -102.6300 YZZ= -39.2925 YYZ= -40.3842 XYZ= -33.5028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12964.8601 YYYY= -10509.8965 ZZZZ= -4447.0396 XXXY= 211.4225 XXXZ= -251.8043 YYYX= 111.7310 YYYZ= -55.9197 ZZZX= -329.9174 ZZZY= -276.0993 XXYY= -4008.2450 XXZZ= -3408.6354 YYZZ= -2592.2668 XXYZ= -57.3694 YYXZ= -81.6676 ZZXY= -126.4714 N-N= 6.725419443732D+03 E-N=-2.131469635432D+04 KE= 3.335661086549D+03 Exact polarizability:1126.408 37.577 739.540 72.644 -27.305 524.250 Approx polarizability: 733.608 13.947 578.619 19.576 -21.551 444.288 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 --- -701.6716 -1.8581 -0.0015 0.0007 0.0016 6.1094 Low frequencies --- 8.5632 22.3910 24.2201 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1154.0116745 482.2916478 555.3734257 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 -- -701.6716 22.3057 24.1647 Red. masses -- 10.9209 4.4552 4.8980 Frc consts -- 3.1679 0.0013 0.0017 IR Inten -- 7469.6944 2.5314 1.0915 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.02 -0.04 0.00 0.02 0.00 -0.01 0.01 0.03 2 17 0.00 0.00 0.00 -0.08 0.00 0.03 0.04 0.01 0.03 3 8 0.03 0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.03 4 8 -0.04 0.03 0.05 -0.01 0.00 0.01 -0.01 0.00 0.03 5 7 0.06 -0.02 0.04 0.00 0.02 -0.01 0.00 0.01 0.03 6 7 0.00 -0.02 0.00 0.02 0.00 0.04 0.00 0.01 0.02 7 6 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 0.01 0.01 8 6 0.01 0.01 0.00 0.00 0.03 0.04 -0.01 0.01 0.03 9 6 0.01 0.01 0.00 0.00 0.03 0.05 -0.02 0.01 -0.01 10 1 0.01 0.01 0.00 0.00 0.03 0.07 -0.02 0.01 0.00 11 6 0.01 0.00 0.01 0.00 0.03 0.05 -0.04 0.01 -0.06 12 6 0.00 0.00 0.00 0.00 0.03 0.03 -0.04 0.01 -0.07 13 1 0.00 0.00 -0.02 0.00 0.03 0.03 -0.04 0.01 -0.10 14 6 0.01 0.00 0.02 0.00 0.03 0.01 -0.03 0.01 -0.03 15 6 0.01 -0.03 -0.01 0.00 0.03 -0.01 -0.02 0.01 -0.01 16 1 0.00 0.01 -0.12 0.00 0.03 -0.01 -0.03 0.01 -0.03 17 6 0.02 0.00 0.01 0.00 0.02 -0.02 0.01 0.00 0.05 18 1 0.02 0.03 0.01 -0.04 0.04 -0.01 0.01 -0.02 0.05 19 6 0.00 -0.01 0.00 0.00 0.03 -0.07 0.01 0.01 0.08 20 1 0.01 -0.01 0.01 -0.03 0.04 -0.10 0.01 0.00 0.08 21 1 0.00 -0.02 0.00 0.03 0.02 -0.09 0.01 0.04 0.08 22 6 0.00 -0.01 0.00 0.00 0.03 -0.07 0.02 0.00 0.11 23 1 0.00 0.00 0.00 -0.04 0.04 -0.06 0.03 -0.03 0.11 24 1 0.00 -0.01 0.00 0.00 0.03 -0.11 0.03 0.01 0.14 25 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.02 0.02 0.12 26 1 0.01 -0.01 0.00 0.03 0.01 -0.03 0.03 0.01 0.14 27 1 0.00 0.00 0.00 0.07 0.00 -0.05 0.02 0.05 0.12 28 6 0.00 -0.01 0.00 0.03 0.01 0.01 0.01 0.01 0.08 29 1 0.00 0.00 -0.01 0.05 -0.01 0.03 0.01 0.02 0.08 30 1 0.00 -0.01 0.00 0.00 0.02 0.03 0.02 -0.02 0.08 31 6 -0.01 0.00 -0.01 0.03 0.01 0.01 0.00 0.02 0.05 32 1 -0.01 -0.02 0.00 0.06 0.00 -0.01 -0.01 0.04 0.06 33 6 0.01 -0.02 0.00 0.02 -0.01 0.09 -0.01 0.00 -0.03 34 1 -0.02 -0.01 0.01 0.03 -0.01 0.12 0.00 0.00 -0.05 35 6 0.00 0.00 0.00 0.02 -0.01 0.09 -0.01 0.00 -0.07 36 6 0.00 0.00 0.00 0.02 -0.03 0.13 -0.02 -0.01 -0.15 37 1 0.00 0.00 0.00 0.04 -0.03 0.19 -0.01 -0.01 -0.18 38 6 -0.01 0.00 0.00 0.01 -0.04 0.10 -0.03 -0.01 -0.18 39 6 -0.01 0.01 0.00 -0.01 -0.03 0.02 -0.03 -0.01 -0.13 40 1 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.04 -0.02 -0.16 41 6 -0.02 0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.01 -0.06 42 6 0.00 0.01 0.00 0.00 -0.01 0.02 -0.02 0.00 -0.03 43 8 0.33 -0.16 0.41 0.02 0.03 -0.01 0.00 0.01 0.03 44 1 -0.01 -0.01 0.00 0.02 -0.05 0.14 -0.03 -0.02 -0.24 45 1 0.01 0.00 -0.02 0.01 0.04 0.07 -0.05 0.01 -0.10 46 6 0.06 0.08 -0.10 0.00 -0.02 -0.01 0.01 0.01 -0.01 47 6 -0.44 0.29 -0.39 0.01 0.01 0.00 0.04 0.05 0.02 48 1 0.16 -0.02 0.26 -0.03 -0.02 -0.02 -0.02 0.00 0.01 49 6 -0.04 -0.03 -0.01 0.02 -0.04 0.00 0.03 -0.02 -0.05 50 6 -0.02 0.03 0.01 0.07 -0.04 0.02 0.08 -0.01 -0.05 51 6 0.02 -0.02 -0.02 0.01 -0.08 -0.02 0.00 -0.06 -0.10 52 6 -0.03 0.00 0.00 0.10 -0.07 0.03 0.10 -0.04 -0.10 53 1 -0.02 0.01 0.02 0.09 -0.01 0.04 0.10 0.03 -0.02 54 6 0.00 -0.03 0.00 0.04 -0.11 -0.01 0.03 -0.10 -0.15 55 1 0.02 -0.02 -0.03 -0.03 -0.08 -0.04 -0.04 -0.07 -0.10 56 6 -0.03 -0.01 0.00 0.08 -0.10 0.01 0.08 -0.09 -0.14 57 1 -0.01 0.00 0.00 0.14 -0.06 0.06 0.14 -0.04 -0.09 58 1 0.00 -0.01 0.01 0.02 -0.14 -0.03 0.00 -0.13 -0.18 59 1 -0.02 -0.02 0.01 0.11 -0.13 0.02 0.09 -0.11 -0.18 60 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.04 -0.01 -0.01 61 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.02 0.09 62 6 0.00 0.00 0.00 -0.07 0.10 -0.12 -0.08 -0.03 0.03 63 1 0.00 0.00 0.00 -0.09 0.11 -0.19 -0.10 -0.03 0.07 64 1 -0.01 -0.01 -0.01 -0.06 0.11 -0.06 -0.07 -0.01 0.04 65 1 0.00 0.00 0.00 -0.08 0.15 -0.11 -0.11 -0.07 0.00 66 6 0.00 0.00 0.00 -0.03 -0.07 -0.15 0.00 0.02 0.03 67 1 0.00 -0.01 0.01 -0.01 -0.06 -0.09 0.01 0.03 0.05 68 1 0.00 0.00 0.00 -0.06 -0.06 -0.22 0.00 0.02 0.06 69 1 0.00 0.00 0.00 -0.01 -0.15 -0.15 0.03 0.04 0.00 70 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.01 -0.02 0.09 71 1 0.00 0.00 0.00 -0.06 -0.01 0.03 0.02 -0.06 0.08 72 1 0.01 -0.01 -0.01 -0.05 0.01 -0.02 0.00 -0.02 0.06 73 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.02 -0.02 0.12 74 6 0.00 0.00 0.00 0.02 0.04 0.00 -0.01 0.06 0.09 75 1 0.01 0.00 0.01 0.02 0.04 -0.02 -0.01 0.06 0.06 76 1 0.00 0.00 0.00 0.04 0.06 0.02 -0.02 0.10 0.09 77 1 0.00 0.00 0.00 0.02 0.04 0.00 -0.01 0.06 0.13 78 6 0.00 0.00 0.00 -0.06 0.00 -0.21 -0.05 -0.02 -0.03 79 1 0.00 0.00 0.00 -0.07 0.06 -0.19 -0.09 -0.05 -0.06 80 1 0.00 0.00 0.00 -0.05 -0.08 -0.21 -0.02 0.00 -0.06 81 1 0.00 0.00 0.00 -0.08 0.01 -0.29 -0.06 -0.02 0.01 82 6 0.00 0.00 0.00 0.00 0.03 0.07 0.01 0.01 0.13 83 1 0.00 0.00 0.00 -0.01 0.02 0.06 0.02 0.01 0.18 84 1 0.00 0.00 0.00 0.02 0.04 0.08 -0.01 0.05 0.13 85 1 0.00 0.00 0.00 -0.02 0.01 0.08 0.03 -0.03 0.12 86 1 0.11 -0.20 0.21 0.02 0.01 0.00 0.07 0.07 0.00 87 1 0.05 0.03 -0.04 -0.01 0.02 -0.01 0.04 0.06 0.07 4 5 6 A A A Frequencies -- 33.0016 35.8917 36.6668 Red. masses -- 7.1101 7.2519 8.4673 Frc consts -- 0.0046 0.0055 0.0067 IR Inten -- 13.2241 13.5119 14.4666 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.03 -0.04 0.01 -0.01 0.05 -0.01 -0.02 0.02 2 17 0.21 -0.13 -0.12 0.04 0.30 0.05 0.30 0.15 -0.12 3 8 -0.02 0.03 -0.04 0.00 -0.01 0.06 0.00 -0.01 0.05 4 8 -0.03 0.02 -0.07 0.01 -0.01 0.07 -0.01 -0.02 0.03 5 7 0.00 0.03 0.00 0.02 0.00 0.05 -0.02 -0.02 0.01 6 7 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.02 -0.02 0.02 7 6 -0.02 0.04 -0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 8 6 -0.03 0.04 -0.02 -0.03 0.00 -0.05 0.01 -0.02 0.02 9 6 -0.02 0.05 0.00 -0.04 0.01 -0.05 0.00 -0.04 -0.03 10 1 -0.03 0.05 0.00 -0.06 0.01 -0.10 0.01 -0.04 -0.03 11 6 -0.01 0.05 0.03 -0.02 0.02 0.00 -0.03 -0.05 -0.08 12 6 0.00 0.05 0.04 0.00 0.02 0.04 -0.04 -0.04 -0.08 13 1 0.01 0.06 0.06 0.02 0.02 0.06 -0.05 -0.05 -0.11 14 6 -0.01 0.04 0.01 0.01 0.01 0.05 -0.03 -0.03 -0.03 15 6 0.01 0.04 0.02 0.02 0.01 0.06 -0.04 -0.03 -0.02 16 1 0.02 0.04 0.04 0.03 0.01 0.07 -0.05 -0.03 -0.05 17 6 0.02 0.03 0.01 0.02 0.00 0.02 -0.03 -0.02 0.01 18 1 0.03 0.02 0.01 0.03 0.02 0.02 -0.03 -0.02 0.01 19 6 0.02 0.04 0.03 0.01 0.00 0.02 -0.03 -0.03 0.01 20 1 0.03 0.04 0.03 0.02 0.01 0.03 -0.03 -0.03 0.02 21 1 0.02 0.04 0.03 0.01 -0.01 0.02 -0.04 -0.03 0.02 22 6 0.04 0.03 0.02 0.01 0.01 -0.01 -0.04 -0.02 0.00 23 1 0.05 0.03 0.02 0.02 0.02 -0.02 -0.04 -0.02 0.00 24 1 0.04 0.04 0.04 0.01 0.00 -0.02 -0.04 -0.03 0.00 25 6 0.03 0.03 0.01 0.01 -0.01 -0.03 -0.04 -0.03 0.00 26 1 0.04 0.03 0.01 0.01 0.00 -0.05 -0.05 -0.02 -0.01 27 1 0.02 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.04 0.00 28 6 0.02 0.02 0.00 0.01 -0.01 -0.02 -0.03 -0.02 0.01 29 1 0.01 0.02 -0.01 0.00 -0.02 -0.03 -0.03 -0.02 0.01 30 1 0.03 0.02 -0.01 0.01 0.01 -0.02 -0.04 -0.01 0.01 31 6 0.01 0.03 0.00 0.01 -0.01 0.01 -0.03 -0.02 0.01 32 1 -0.01 0.03 0.01 0.00 -0.02 0.01 -0.02 -0.03 0.01 33 6 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.08 34 1 0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.01 0.12 35 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.10 36 6 0.00 0.00 0.07 0.00 -0.02 -0.05 -0.01 -0.01 0.16 37 1 0.00 0.00 0.08 0.00 -0.02 -0.07 -0.01 -0.01 0.21 38 6 0.00 -0.01 0.11 0.00 -0.02 -0.06 -0.01 -0.01 0.16 39 6 -0.01 -0.01 0.11 -0.01 -0.02 -0.04 -0.01 0.00 0.09 40 1 0.00 -0.01 0.15 -0.01 -0.02 -0.05 0.00 0.00 0.08 41 6 -0.01 0.00 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.02 42 6 -0.02 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.05 43 8 -0.05 0.07 -0.03 0.00 -0.03 0.06 -0.01 -0.04 0.02 44 1 0.00 -0.02 0.16 0.00 -0.02 -0.09 0.00 0.00 0.21 45 1 -0.01 0.06 0.05 -0.02 0.02 0.00 -0.03 -0.06 -0.12 46 6 -0.10 0.01 0.04 0.01 -0.04 0.04 0.01 -0.02 -0.02 47 6 -0.09 0.08 0.02 0.02 -0.02 0.05 0.02 -0.05 0.00 48 1 -0.15 -0.01 0.06 -0.01 -0.04 0.04 0.03 -0.01 -0.02 49 6 -0.04 -0.05 0.02 0.02 -0.05 0.02 -0.02 0.01 -0.03 50 6 0.05 -0.03 0.01 0.04 -0.05 0.02 -0.07 0.00 -0.04 51 6 -0.07 -0.14 0.02 0.01 -0.08 0.01 -0.01 0.06 -0.05 52 6 0.11 -0.10 0.00 0.05 -0.07 0.00 -0.10 0.04 -0.06 53 1 0.07 0.04 0.02 0.05 -0.03 0.02 -0.07 -0.03 -0.02 54 6 -0.01 -0.20 0.01 0.02 -0.09 0.00 -0.05 0.09 -0.07 55 1 -0.14 -0.15 0.03 -0.01 -0.08 0.02 0.02 0.06 -0.05 56 6 0.08 -0.19 0.00 0.04 -0.09 -0.01 -0.09 0.08 -0.08 57 1 0.18 -0.09 0.00 0.07 -0.06 0.00 -0.14 0.03 -0.06 58 1 -0.04 -0.27 0.00 0.01 -0.11 -0.01 -0.04 0.12 -0.09 59 1 0.12 -0.24 -0.01 0.05 -0.10 -0.02 -0.12 0.11 -0.10 60 6 -0.01 0.00 0.07 -0.02 -0.01 0.01 -0.02 0.01 -0.07 61 6 -0.04 0.03 -0.05 -0.07 -0.02 -0.13 0.03 -0.01 0.07 62 6 0.04 -0.03 0.03 -0.02 0.00 0.01 -0.03 0.08 -0.07 63 1 0.05 -0.03 0.04 -0.04 0.01 0.01 -0.03 0.09 -0.13 64 1 0.03 -0.04 -0.02 -0.01 0.02 0.01 -0.03 0.07 -0.02 65 1 0.08 -0.04 0.05 -0.02 -0.01 0.01 -0.04 0.14 -0.06 66 6 -0.07 0.03 0.05 -0.02 -0.02 0.01 0.00 -0.07 -0.09 67 1 -0.07 0.04 0.00 -0.02 -0.02 0.01 0.01 -0.07 -0.04 68 1 -0.07 0.03 0.06 -0.01 -0.02 0.00 -0.02 -0.06 -0.15 69 1 -0.10 0.05 0.07 -0.02 -0.02 0.01 0.01 -0.13 -0.09 70 6 -0.04 0.04 -0.05 -0.06 0.07 -0.12 0.03 -0.04 0.06 71 1 -0.04 0.06 -0.05 -0.05 0.14 -0.13 0.03 -0.07 0.06 72 1 -0.03 0.04 -0.04 -0.04 0.07 -0.05 0.01 -0.03 0.03 73 1 -0.05 0.04 -0.06 -0.07 0.07 -0.18 0.04 -0.02 0.08 74 6 -0.05 0.00 -0.04 -0.07 -0.13 -0.13 0.03 0.04 0.06 75 1 -0.04 0.00 -0.02 -0.05 -0.14 -0.05 0.02 0.05 0.03 76 1 -0.05 -0.02 -0.05 -0.07 -0.20 -0.14 0.03 0.07 0.07 77 1 -0.05 0.00 -0.06 -0.08 -0.14 -0.19 0.03 0.05 0.09 78 6 0.00 -0.01 0.14 -0.02 -0.02 0.00 -0.02 0.02 -0.13 79 1 0.04 -0.03 0.16 -0.03 -0.03 -0.01 -0.02 0.08 -0.11 80 1 -0.04 0.01 0.17 -0.02 -0.03 -0.01 -0.02 -0.05 -0.13 81 1 0.00 -0.01 0.15 -0.03 -0.02 0.00 -0.03 0.03 -0.21 82 6 -0.06 0.04 -0.08 -0.11 0.00 -0.25 0.06 -0.02 0.11 83 1 -0.07 0.03 -0.10 -0.13 -0.01 -0.32 0.07 -0.01 0.15 84 1 -0.06 0.02 -0.08 -0.11 -0.07 -0.26 0.05 0.01 0.11 85 1 -0.07 0.07 -0.07 -0.11 0.09 -0.26 0.07 -0.07 0.10 86 1 -0.07 0.11 -0.01 0.03 -0.02 0.04 0.01 -0.06 0.01 87 1 -0.13 0.12 0.04 0.02 -0.02 0.06 0.03 -0.06 0.00 7 8 9 A A A Frequencies -- 48.0514 52.7773 68.0780 Red. masses -- 6.6358 6.0804 4.6897 Frc consts -- 0.0090 0.0100 0.0128 IR Inten -- 10.9599 6.8059 8.5624 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.08 0.03 0.01 0.04 -0.01 -0.02 -0.04 2 17 -0.13 0.20 -0.04 -0.02 -0.06 0.11 0.04 0.02 0.17 3 8 0.01 -0.01 -0.09 0.04 0.03 0.06 -0.01 -0.04 -0.06 4 8 -0.01 -0.01 -0.12 0.03 0.01 0.01 -0.01 0.00 -0.04 5 7 0.01 -0.01 -0.04 0.05 0.03 0.04 0.02 -0.02 0.03 6 7 0.02 -0.01 -0.03 0.04 0.01 -0.01 -0.02 -0.01 -0.08 7 6 0.02 -0.01 -0.05 0.03 0.03 0.02 0.00 -0.03 -0.02 8 6 0.04 -0.01 -0.01 0.02 0.03 -0.02 -0.01 -0.02 0.00 9 6 0.04 -0.02 0.00 0.00 0.03 -0.09 -0.01 -0.01 0.01 10 1 0.05 -0.02 0.02 -0.01 0.03 -0.13 -0.02 0.00 0.03 11 6 0.03 -0.02 -0.01 0.00 0.03 -0.12 0.00 0.00 0.01 12 6 0.03 -0.02 -0.03 0.01 0.03 -0.08 0.01 0.00 0.02 13 1 0.02 -0.02 -0.02 0.01 0.04 -0.09 0.02 0.01 0.03 14 6 0.02 -0.02 -0.04 0.03 0.03 0.00 0.01 -0.02 0.00 15 6 0.02 -0.02 -0.04 0.04 0.03 0.02 0.02 -0.02 0.03 16 1 0.02 -0.02 -0.02 0.03 0.04 0.00 0.03 -0.02 0.04 17 6 0.03 -0.02 0.00 0.06 0.03 0.02 0.04 -0.02 0.02 18 1 0.02 -0.06 0.00 0.09 0.04 0.00 0.13 -0.04 -0.02 19 6 0.04 0.00 0.03 0.07 0.03 0.03 0.04 -0.03 0.14 20 1 0.02 -0.03 0.00 0.10 0.05 0.07 0.14 -0.02 0.24 21 1 0.07 0.07 0.01 0.02 -0.01 0.06 -0.09 -0.06 0.21 22 6 0.07 -0.03 0.13 0.07 0.04 -0.04 0.05 -0.01 0.03 23 1 0.06 -0.11 0.14 0.11 0.08 -0.06 0.18 0.02 -0.03 24 1 0.09 -0.01 0.17 0.07 0.03 -0.04 0.03 -0.03 0.10 25 6 0.10 0.01 0.17 0.03 0.00 -0.10 -0.08 -0.03 -0.12 26 1 0.12 -0.02 0.25 0.03 0.02 -0.16 -0.09 -0.01 -0.22 27 1 0.11 0.10 0.17 -0.01 -0.04 -0.09 -0.20 -0.11 -0.07 28 6 0.07 -0.02 0.11 0.04 0.01 -0.09 -0.05 0.00 -0.18 29 1 0.08 0.01 0.13 0.01 -0.02 -0.12 -0.12 -0.02 -0.25 30 1 0.06 -0.10 0.11 0.07 0.06 -0.11 0.03 0.06 -0.22 31 6 0.04 0.01 0.02 0.04 0.00 -0.02 -0.04 -0.02 -0.06 32 1 0.05 0.07 0.01 0.01 -0.03 -0.01 -0.11 -0.07 -0.03 33 6 0.02 -0.03 -0.02 0.04 0.01 -0.01 -0.02 0.01 -0.07 34 1 0.04 -0.03 0.01 0.04 0.01 -0.03 -0.03 0.01 -0.08 35 6 0.02 -0.03 -0.01 0.04 0.01 0.00 -0.02 0.01 -0.03 36 6 0.02 -0.04 0.05 0.04 0.00 0.00 -0.01 0.01 0.02 37 1 0.03 -0.05 0.07 0.04 0.00 0.00 -0.02 0.01 0.02 38 6 0.02 -0.05 0.09 0.04 0.00 0.00 0.00 0.01 0.08 39 6 0.01 -0.05 0.07 0.03 0.00 0.00 0.00 0.01 0.07 40 1 0.02 -0.05 0.11 0.03 0.00 -0.01 0.01 0.01 0.11 41 6 0.01 -0.04 0.00 0.03 0.01 0.00 0.00 0.01 0.01 42 6 0.00 -0.03 -0.05 0.03 0.01 0.01 -0.01 0.01 -0.02 43 8 -0.04 0.06 -0.07 -0.03 -0.02 0.06 -0.05 0.01 -0.03 44 1 0.03 -0.06 0.14 0.04 0.00 0.01 0.00 0.01 0.12 45 1 0.04 -0.03 0.00 -0.02 0.03 -0.18 0.00 0.01 0.02 46 6 -0.10 0.04 0.06 -0.10 -0.07 0.12 0.00 0.08 0.00 47 6 -0.11 0.09 0.02 -0.10 -0.05 0.11 0.00 0.11 -0.01 48 1 -0.12 0.03 0.09 -0.11 -0.08 0.14 0.00 0.06 0.05 49 6 -0.08 0.01 0.03 -0.12 -0.07 0.05 0.02 0.06 -0.02 50 6 -0.06 0.02 -0.01 -0.14 -0.07 0.01 0.04 0.07 -0.08 51 6 -0.09 -0.03 0.06 -0.14 -0.07 0.01 0.02 0.02 0.04 52 6 -0.03 -0.01 -0.03 -0.17 -0.06 -0.09 0.07 0.04 -0.08 53 1 -0.05 0.06 -0.03 -0.13 -0.08 0.04 0.04 0.09 -0.13 54 6 -0.07 -0.06 0.04 -0.17 -0.06 -0.09 0.05 -0.01 0.04 55 1 -0.11 -0.04 0.09 -0.12 -0.07 0.04 0.01 0.01 0.09 56 6 -0.04 -0.05 -0.01 -0.18 -0.05 -0.14 0.07 0.00 -0.02 57 1 -0.01 0.00 -0.07 -0.19 -0.06 -0.13 0.09 0.04 -0.13 58 1 -0.07 -0.09 0.06 -0.18 -0.05 -0.13 0.05 -0.04 0.09 59 1 -0.02 -0.07 -0.02 -0.21 -0.05 -0.23 0.09 -0.02 -0.02 60 6 0.01 -0.04 0.01 0.03 0.01 -0.02 0.00 0.01 -0.01 61 6 0.05 -0.01 0.03 0.02 0.04 0.00 -0.02 -0.04 0.03 62 6 0.05 -0.06 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.03 63 1 0.06 -0.06 -0.01 0.02 0.03 -0.03 0.03 0.02 -0.06 64 1 0.04 -0.07 -0.06 0.02 0.03 0.00 0.01 0.01 -0.03 65 1 0.08 -0.07 -0.01 0.02 0.04 -0.02 0.03 0.05 -0.02 66 6 -0.03 -0.01 0.00 0.04 -0.01 -0.02 -0.03 -0.01 -0.03 67 1 -0.03 0.00 -0.04 0.04 -0.01 0.00 -0.04 -0.01 -0.05 68 1 -0.05 -0.01 0.00 0.03 0.00 -0.03 -0.03 -0.01 -0.05 69 1 -0.06 -0.01 0.01 0.05 -0.02 -0.03 -0.05 -0.02 -0.02 70 6 0.05 -0.05 0.02 0.04 0.04 0.01 -0.05 -0.09 0.01 71 1 0.05 -0.09 0.03 0.05 0.04 0.00 -0.06 -0.10 0.03 72 1 0.04 -0.05 -0.02 0.04 0.04 0.02 -0.04 -0.10 -0.03 73 1 0.06 -0.05 0.05 0.05 0.04 0.02 -0.06 -0.10 0.02 74 6 0.05 0.05 0.03 0.01 0.03 0.01 -0.01 0.00 0.01 75 1 0.03 0.06 0.00 0.01 0.03 0.01 0.00 -0.01 -0.03 76 1 0.04 0.08 0.03 0.00 0.04 0.01 0.01 0.03 0.02 77 1 0.06 0.06 0.07 0.01 0.03 0.02 -0.01 -0.01 0.02 78 6 0.02 -0.05 0.07 0.03 0.01 -0.04 0.00 0.01 0.00 79 1 0.05 -0.06 0.09 0.02 0.02 -0.04 0.02 0.03 0.02 80 1 -0.02 -0.04 0.10 0.03 -0.01 -0.04 -0.02 0.00 0.02 81 1 0.02 -0.05 0.07 0.02 0.01 -0.05 0.00 0.02 -0.03 82 6 0.07 -0.01 0.09 0.03 0.03 -0.01 -0.03 -0.03 0.09 83 1 0.09 -0.01 0.12 0.03 0.04 0.01 -0.04 -0.04 0.11 84 1 0.07 0.02 0.09 0.00 0.04 -0.02 -0.02 0.01 0.10 85 1 0.08 -0.06 0.09 0.05 0.03 -0.03 -0.04 -0.06 0.10 86 1 -0.13 0.12 -0.02 -0.10 -0.04 0.10 0.00 0.14 -0.05 87 1 -0.14 0.11 0.03 -0.13 -0.04 0.10 0.01 0.11 0.04 10 11 12 A A A Frequencies -- 73.7962 75.4044 84.2165 Red. masses -- 5.3466 5.1633 3.8904 Frc consts -- 0.0172 0.0173 0.0163 IR Inten -- 8.9143 9.4174 1.3941 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.04 0.00 0.02 -0.02 0.02 -0.01 0.01 2 17 0.08 0.01 0.17 0.11 0.00 0.18 0.01 0.01 -0.03 3 8 -0.03 0.00 -0.07 0.00 0.00 -0.06 -0.02 -0.05 -0.07 4 8 0.01 0.01 -0.01 -0.02 0.01 -0.02 0.04 0.00 0.01 5 7 -0.01 0.00 -0.07 -0.02 0.00 -0.03 0.02 -0.01 0.00 6 7 0.00 0.01 -0.02 0.02 0.01 0.07 0.02 0.00 0.05 7 6 -0.03 0.01 -0.05 0.01 -0.01 -0.05 -0.02 -0.03 -0.02 8 6 -0.04 0.01 -0.01 0.03 -0.02 -0.04 -0.06 -0.01 0.01 9 6 -0.03 0.03 0.04 0.04 -0.04 -0.04 -0.06 0.03 0.04 10 1 -0.03 0.04 0.09 0.05 -0.04 -0.04 -0.08 0.04 0.06 11 6 -0.02 0.04 0.04 0.03 -0.05 -0.02 -0.03 0.05 0.04 12 6 -0.02 0.03 -0.03 0.01 -0.04 -0.01 0.00 0.03 0.03 13 1 -0.01 0.04 -0.04 0.00 -0.05 0.00 0.03 0.06 0.04 14 6 -0.03 0.02 -0.07 0.00 -0.02 -0.03 0.01 0.00 0.01 15 6 -0.02 0.01 -0.09 -0.01 -0.02 -0.02 0.02 -0.01 0.00 16 1 -0.02 0.02 -0.10 -0.02 -0.03 -0.02 0.02 -0.01 0.00 17 6 0.00 -0.01 -0.02 -0.05 0.01 -0.04 -0.01 0.00 -0.01 18 1 0.00 -0.05 -0.02 -0.14 0.06 0.00 -0.06 0.02 0.01 19 6 0.01 0.00 0.01 -0.07 0.00 -0.19 -0.02 -0.02 -0.09 20 1 0.00 -0.03 -0.01 -0.16 0.01 -0.27 -0.07 -0.01 -0.14 21 1 0.03 0.06 0.00 0.05 -0.04 -0.25 0.04 -0.03 -0.12 22 6 0.03 -0.02 0.11 -0.12 0.02 -0.17 -0.05 -0.01 -0.07 23 1 0.02 -0.10 0.12 -0.25 0.06 -0.12 -0.13 0.01 -0.04 24 1 0.05 0.00 0.15 -0.12 0.00 -0.29 -0.06 -0.02 -0.14 25 6 0.05 0.02 0.14 0.00 0.01 -0.04 0.01 -0.01 0.00 26 1 0.07 0.00 0.22 -0.02 0.01 0.00 0.00 0.00 0.03 27 1 0.05 0.11 0.14 0.12 -0.01 -0.09 0.08 0.00 -0.03 28 6 0.03 0.00 0.07 0.01 0.01 0.09 0.02 0.00 0.07 29 1 0.03 0.04 0.08 0.09 0.01 0.17 0.06 0.00 0.11 30 1 0.03 -0.07 0.07 -0.09 0.01 0.15 -0.04 0.00 0.10 31 6 0.01 0.02 0.00 0.03 0.01 0.04 0.03 0.00 0.03 32 1 0.02 0.05 -0.01 0.09 0.02 0.01 0.06 0.01 0.02 33 6 0.00 0.01 -0.02 0.02 -0.01 0.07 0.02 0.01 0.06 34 1 0.00 0.01 -0.02 0.03 -0.01 0.10 0.02 0.01 0.08 35 6 0.01 0.02 -0.02 0.01 -0.02 0.02 0.03 0.02 0.03 36 6 0.00 0.03 -0.01 0.01 -0.04 0.00 0.02 0.04 0.00 37 1 -0.01 0.03 -0.01 0.03 -0.04 0.01 0.01 0.04 0.01 38 6 0.01 0.04 0.01 -0.01 -0.05 -0.06 0.03 0.05 -0.06 39 6 0.02 0.04 0.01 -0.03 -0.05 -0.06 0.04 0.05 -0.06 40 1 0.03 0.04 0.02 -0.04 -0.06 -0.09 0.04 0.06 -0.09 41 6 0.02 0.03 0.00 -0.03 -0.03 -0.02 0.05 0.03 -0.02 42 6 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.04 0.01 0.01 43 8 0.04 -0.02 -0.05 0.01 0.09 -0.04 0.03 0.03 0.00 44 1 0.01 0.05 0.01 0.00 -0.06 -0.09 0.02 0.07 -0.09 45 1 -0.01 0.05 0.08 0.03 -0.06 -0.02 -0.04 0.07 0.06 46 6 0.00 -0.10 -0.12 -0.04 0.05 0.02 -0.01 0.00 0.06 47 6 0.00 -0.16 -0.11 -0.04 0.08 0.01 -0.01 0.04 0.05 48 1 0.01 -0.07 -0.20 -0.06 0.04 0.02 -0.01 -0.01 0.10 49 6 -0.02 -0.07 -0.05 -0.03 0.03 0.02 -0.01 0.00 0.02 50 6 -0.03 -0.09 0.09 -0.01 0.04 -0.01 -0.03 0.00 -0.08 51 6 -0.02 -0.01 -0.12 -0.02 0.01 0.05 0.00 -0.02 0.08 52 6 -0.05 -0.05 0.16 0.00 0.02 0.00 -0.04 0.00 -0.12 53 1 -0.04 -0.13 0.13 -0.01 0.05 -0.03 -0.04 0.01 -0.12 54 6 -0.03 0.02 -0.04 -0.01 0.00 0.06 -0.01 -0.02 0.04 55 1 -0.01 0.00 -0.22 -0.04 0.01 0.07 0.02 -0.02 0.15 56 6 -0.05 0.00 0.10 0.00 0.00 0.03 -0.03 -0.01 -0.06 57 1 -0.06 -0.06 0.28 0.01 0.03 -0.03 -0.05 0.00 -0.20 58 1 -0.04 0.06 -0.09 -0.01 -0.02 0.08 0.01 -0.02 0.08 59 1 -0.06 0.03 0.16 0.02 -0.01 0.03 -0.03 -0.01 -0.10 60 6 0.04 0.02 -0.01 -0.05 -0.03 0.02 0.07 0.02 -0.01 61 6 -0.05 0.00 -0.01 0.05 0.00 -0.02 -0.10 -0.05 0.02 62 6 0.06 0.02 -0.02 -0.06 -0.05 0.03 0.07 -0.01 0.00 63 1 0.08 0.02 -0.04 -0.10 -0.05 0.08 0.10 -0.02 0.01 64 1 0.04 0.00 -0.02 -0.04 -0.01 0.00 0.05 -0.04 0.02 65 1 0.06 0.05 -0.01 -0.05 -0.12 0.02 0.04 0.01 0.00 66 6 0.01 0.01 -0.02 -0.04 0.03 0.05 0.08 0.02 0.00 67 1 0.00 -0.01 -0.05 -0.03 0.05 0.05 0.05 -0.02 -0.03 68 1 0.04 0.01 -0.03 -0.06 0.03 0.08 0.13 0.01 0.01 69 1 -0.01 0.03 -0.01 -0.02 0.04 0.03 0.06 0.07 0.00 70 6 -0.08 -0.03 -0.03 0.09 0.00 0.00 -0.16 -0.13 -0.02 71 1 -0.11 -0.04 -0.01 0.11 -0.03 -0.02 -0.20 -0.12 0.02 72 1 -0.08 -0.04 -0.06 0.06 0.01 0.00 -0.12 -0.16 -0.07 73 1 -0.10 -0.04 -0.03 0.11 0.01 0.02 -0.20 -0.17 -0.02 74 6 -0.02 0.01 -0.04 0.02 0.02 0.01 -0.03 -0.04 -0.04 75 1 -0.01 0.01 -0.07 0.00 0.03 0.03 -0.01 -0.05 -0.11 76 1 0.01 0.04 -0.02 -0.01 0.02 0.00 0.02 0.02 -0.01 77 1 -0.03 0.01 -0.05 0.04 0.04 0.04 -0.06 -0.06 -0.05 78 6 0.05 0.04 0.01 -0.07 -0.06 0.04 0.09 0.05 0.00 79 1 0.06 0.04 0.02 -0.07 -0.10 0.02 0.08 0.04 -0.01 80 1 0.03 0.04 0.02 -0.06 -0.03 0.03 0.10 0.08 -0.01 81 1 0.06 0.03 0.00 -0.08 -0.05 0.08 0.12 0.04 0.02 82 6 -0.06 0.01 0.03 0.08 -0.02 -0.03 -0.14 -0.03 0.12 83 1 -0.08 0.00 0.02 0.10 0.00 -0.01 -0.17 -0.06 0.14 84 1 -0.03 0.03 0.05 0.06 -0.02 -0.04 -0.11 0.04 0.15 85 1 -0.09 0.01 0.06 0.10 -0.03 -0.04 -0.17 -0.06 0.16 86 1 -0.01 -0.22 -0.03 -0.04 0.08 0.00 0.00 0.06 0.02 87 1 -0.01 -0.18 -0.18 -0.07 0.09 0.00 -0.03 0.06 0.06 13 14 15 A A A Frequencies -- 87.6977 92.5369 104.3091 Red. masses -- 3.9604 3.9502 3.4443 Frc consts -- 0.0179 0.0199 0.0221 IR Inten -- 1.5058 1.4190 0.8172 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.01 0.03 0.01 -0.03 -0.03 -0.02 -0.02 2 17 -0.01 0.01 -0.02 -0.01 0.00 -0.04 0.01 0.00 0.03 3 8 0.00 -0.02 -0.01 0.02 -0.04 -0.09 -0.03 0.02 0.02 4 8 0.01 -0.02 -0.02 0.03 0.05 0.05 -0.01 -0.05 -0.03 5 7 0.01 -0.02 0.02 0.04 -0.01 -0.02 -0.03 0.00 -0.02 6 7 0.01 -0.01 0.02 0.03 0.02 -0.02 -0.03 -0.03 -0.01 7 6 0.00 -0.02 0.00 0.02 -0.04 -0.07 -0.03 0.02 0.01 8 6 -0.01 -0.02 0.00 0.00 -0.03 -0.06 -0.02 0.02 0.01 9 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.06 -0.02 0.01 0.01 10 1 -0.02 -0.01 -0.01 -0.03 0.00 -0.06 -0.01 0.01 0.02 11 6 -0.01 -0.01 -0.03 0.01 0.01 -0.06 -0.02 0.01 0.01 12 6 -0.01 -0.01 -0.04 0.03 0.00 -0.04 -0.04 0.01 0.00 13 1 -0.01 -0.01 -0.06 0.05 0.01 -0.03 -0.04 0.01 0.00 14 6 0.00 -0.02 -0.01 0.04 -0.02 -0.05 -0.04 0.02 -0.01 15 6 0.00 -0.02 0.00 0.04 -0.02 -0.03 -0.03 0.02 -0.02 16 1 0.00 -0.02 -0.01 0.04 -0.03 -0.02 -0.03 0.02 -0.02 17 6 0.00 -0.01 0.01 0.03 -0.01 0.00 -0.01 -0.01 -0.01 18 1 0.00 0.00 0.01 0.05 -0.02 -0.01 -0.01 -0.02 -0.02 19 6 -0.01 -0.02 0.00 0.02 -0.02 0.04 0.01 0.02 0.00 20 1 0.00 -0.01 0.01 0.05 -0.04 0.06 0.01 0.02 0.00 21 1 -0.02 -0.05 0.01 0.00 -0.02 0.05 0.00 0.04 0.00 22 6 -0.02 -0.01 -0.05 0.01 -0.02 0.03 0.04 0.00 0.01 23 1 -0.02 0.03 -0.06 0.05 -0.02 0.01 0.06 -0.02 0.00 24 1 -0.03 -0.02 -0.07 0.00 -0.03 0.06 0.06 0.02 0.03 25 6 -0.03 -0.03 -0.07 -0.02 0.00 -0.01 0.04 -0.01 0.00 26 1 -0.05 -0.01 -0.11 -0.03 0.01 -0.02 0.06 -0.02 0.00 27 1 -0.03 -0.08 -0.07 -0.05 -0.01 0.01 0.03 0.00 0.00 28 6 -0.01 -0.01 -0.03 0.00 0.02 -0.03 0.02 -0.03 -0.02 29 1 -0.01 -0.03 -0.03 -0.02 0.03 -0.05 0.01 -0.04 -0.02 30 1 -0.02 0.03 -0.02 0.02 0.03 -0.04 0.02 -0.04 -0.02 31 6 0.00 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.02 -0.02 32 1 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 33 6 0.00 -0.01 0.02 0.03 0.04 0.01 -0.02 -0.04 0.04 34 1 0.00 -0.01 0.02 0.02 0.05 0.02 -0.02 -0.04 0.07 35 6 0.01 -0.01 0.00 0.04 0.04 0.03 -0.02 -0.03 0.03 36 6 0.00 0.00 0.00 0.05 0.02 0.03 -0.03 0.00 0.07 37 1 -0.01 0.00 0.01 0.07 0.01 0.03 -0.05 0.00 0.12 38 6 0.01 0.01 -0.02 0.03 0.00 0.02 -0.01 0.02 0.04 39 6 0.01 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.02 40 1 0.02 0.01 -0.03 -0.01 -0.01 -0.01 0.02 0.04 -0.05 41 6 0.02 0.00 -0.02 0.00 0.03 0.01 0.01 -0.01 -0.04 42 6 0.01 -0.01 -0.01 0.03 0.05 0.03 -0.01 -0.04 -0.02 43 8 -0.01 0.04 0.01 0.02 0.02 -0.03 -0.03 -0.01 -0.02 44 1 0.00 0.02 -0.03 0.03 -0.02 0.02 -0.02 0.04 0.06 45 1 -0.02 -0.01 -0.05 0.00 0.02 -0.06 -0.02 0.00 0.02 46 6 -0.03 0.09 0.07 -0.02 -0.01 0.01 -0.02 0.03 -0.01 47 6 -0.04 0.09 0.07 -0.02 -0.01 0.00 -0.02 0.04 -0.01 48 1 -0.06 0.10 0.03 -0.02 0.00 -0.01 -0.03 0.03 0.00 49 6 -0.02 0.08 0.07 -0.01 -0.01 0.02 -0.02 0.02 -0.02 50 6 0.07 0.08 0.24 -0.01 -0.01 0.05 0.00 0.03 -0.03 51 6 -0.09 0.05 -0.13 -0.02 -0.01 0.01 -0.02 0.00 0.01 52 6 0.09 0.05 0.20 0.00 -0.01 0.07 0.02 0.01 -0.01 53 1 0.13 0.11 0.40 0.00 -0.01 0.06 0.00 0.05 -0.04 54 6 -0.07 0.02 -0.18 -0.01 -0.01 0.03 0.00 -0.01 0.03 55 1 -0.16 0.06 -0.25 -0.02 -0.01 -0.01 -0.03 0.00 0.01 56 6 0.02 0.02 -0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 57 1 0.16 0.05 0.34 0.00 -0.01 0.09 0.04 0.02 -0.01 58 1 -0.13 -0.01 -0.35 -0.01 -0.01 0.02 0.01 -0.03 0.05 59 1 0.03 -0.01 -0.06 0.00 -0.01 0.07 0.04 -0.02 0.04 60 6 0.04 -0.01 -0.01 -0.07 0.05 0.03 0.08 -0.03 -0.01 61 6 -0.01 -0.03 0.00 -0.03 -0.07 0.00 -0.01 0.04 0.00 62 6 0.06 -0.03 -0.02 -0.19 0.08 0.12 -0.04 -0.12 0.10 63 1 0.09 -0.04 -0.02 -0.27 0.10 0.18 0.00 -0.13 0.18 64 1 0.04 -0.05 -0.03 -0.14 0.15 0.17 -0.05 -0.15 0.16 65 1 0.06 -0.02 -0.02 -0.24 0.01 0.07 -0.15 -0.14 0.03 66 6 0.03 -0.01 -0.02 0.05 0.08 0.11 0.25 -0.02 0.08 67 1 0.01 -0.03 -0.04 0.08 0.11 0.20 0.24 -0.06 0.17 68 1 0.05 -0.02 -0.01 0.00 0.09 0.14 0.29 -0.04 0.15 69 1 0.01 0.01 -0.01 0.14 0.06 0.04 0.35 0.05 0.00 70 6 -0.03 -0.05 -0.01 0.05 -0.11 0.04 0.04 0.08 0.02 71 1 -0.04 -0.05 0.00 0.10 -0.09 0.00 0.07 0.14 -0.01 72 1 -0.03 -0.05 -0.03 0.09 -0.13 0.07 0.07 0.06 0.09 73 1 -0.04 -0.05 -0.01 0.03 -0.14 0.10 0.02 0.06 0.01 74 6 0.00 -0.02 -0.02 -0.09 -0.07 0.05 -0.02 0.02 0.02 75 1 0.01 -0.02 -0.04 -0.06 -0.08 0.06 -0.02 0.02 0.03 76 1 0.02 -0.01 -0.01 -0.13 -0.04 0.03 -0.03 0.02 0.01 77 1 0.00 -0.03 -0.02 -0.09 -0.09 0.10 -0.02 0.02 0.02 78 6 0.06 0.01 0.02 -0.12 0.01 -0.10 0.11 0.04 -0.14 79 1 0.06 0.00 0.02 -0.19 0.03 -0.14 0.00 0.09 -0.19 80 1 0.05 0.03 0.02 -0.05 -0.05 -0.16 0.19 0.05 -0.21 81 1 0.07 0.00 0.03 -0.17 0.02 -0.12 0.15 0.03 -0.14 82 6 -0.02 -0.02 0.03 -0.08 -0.05 -0.01 0.00 0.03 -0.06 83 1 -0.02 -0.03 0.04 -0.09 -0.07 0.03 0.01 0.04 -0.07 84 1 -0.01 0.00 0.04 -0.12 -0.03 -0.03 -0.02 0.00 -0.07 85 1 -0.03 -0.03 0.04 -0.05 -0.03 -0.04 0.01 0.06 -0.08 86 1 -0.06 0.09 0.06 -0.03 -0.02 0.00 -0.02 0.05 -0.03 87 1 -0.03 0.08 0.06 -0.04 -0.01 -0.03 -0.01 0.04 0.01 16 17 18 A A A Frequencies -- 105.0482 112.8320 121.4573 Red. masses -- 4.3728 3.2264 3.6102 Frc consts -- 0.0284 0.0242 0.0314 IR Inten -- 1.4444 0.7806 0.9056 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 2 17 0.01 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.02 -0.01 3 8 0.03 -0.01 0.00 0.01 -0.01 0.05 0.00 0.00 -0.04 4 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.08 5 7 0.00 -0.01 -0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 6 7 0.00 0.01 -0.04 -0.01 0.00 -0.05 0.01 0.00 0.06 7 6 0.04 -0.01 0.05 0.01 -0.01 0.02 0.00 0.00 -0.01 8 6 0.05 -0.01 0.11 -0.01 0.00 0.01 0.00 0.00 0.02 9 6 0.08 -0.01 0.22 -0.02 0.01 -0.01 0.01 0.01 0.07 10 1 0.10 -0.01 0.29 -0.03 0.01 -0.03 0.01 0.02 0.11 11 6 0.08 -0.01 0.21 -0.01 0.02 -0.02 0.02 0.02 0.08 12 6 0.05 -0.01 0.10 0.00 0.01 -0.01 0.01 0.01 0.04 13 1 0.04 -0.01 0.07 0.01 0.02 -0.01 0.02 0.02 0.04 14 6 0.03 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.00 0.01 16 1 0.00 -0.02 -0.04 0.00 0.00 -0.03 0.02 0.00 0.03 17 6 -0.01 0.00 -0.04 -0.02 0.00 -0.06 0.02 -0.01 0.06 18 1 -0.01 0.00 -0.04 -0.04 0.03 -0.05 0.03 -0.03 0.05 19 6 -0.01 -0.01 -0.05 -0.02 0.00 -0.10 0.01 -0.01 0.09 20 1 -0.03 -0.03 -0.07 -0.08 -0.01 -0.16 0.06 0.01 0.14 21 1 0.02 0.02 -0.06 0.05 0.04 -0.14 -0.04 -0.05 0.12 22 6 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 23 1 -0.04 -0.05 0.02 -0.09 -0.06 0.01 0.05 0.06 -0.02 24 1 -0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.00 25 6 0.01 0.01 0.04 0.04 0.02 0.07 -0.04 -0.02 -0.06 26 1 0.02 0.00 0.09 0.06 -0.01 0.16 -0.07 0.00 -0.14 27 1 0.03 0.06 0.04 0.10 0.11 0.05 -0.07 -0.11 -0.05 28 6 0.00 0.00 0.02 0.02 -0.01 0.04 -0.01 0.01 -0.01 29 1 0.01 0.03 0.03 0.04 0.02 0.07 -0.02 -0.02 -0.03 30 1 0.00 -0.03 0.02 0.00 -0.07 0.05 -0.01 0.07 -0.01 31 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.01 -0.01 0.05 32 1 0.01 0.04 -0.03 0.01 0.05 -0.04 0.00 -0.04 0.05 33 6 0.00 0.01 -0.05 -0.02 0.00 -0.11 0.02 0.00 0.14 34 1 0.00 0.01 -0.05 -0.02 0.00 -0.16 0.02 0.00 0.23 35 6 0.00 0.01 -0.03 -0.01 0.01 -0.08 0.01 0.00 0.09 36 6 0.01 0.00 0.01 -0.01 0.02 -0.07 0.01 0.00 0.09 37 1 0.02 0.00 0.00 -0.03 0.03 -0.12 0.02 0.00 0.18 38 6 0.00 -0.01 0.05 0.00 0.02 0.03 0.00 0.01 -0.05 39 6 0.00 -0.01 0.05 0.02 0.02 0.08 -0.01 0.01 -0.13 40 1 0.00 -0.02 0.07 0.03 0.02 0.13 -0.01 0.02 -0.21 41 6 -0.01 0.01 0.01 0.02 0.01 0.03 0.00 0.01 -0.08 42 6 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 43 8 -0.02 -0.01 -0.01 -0.02 -0.04 0.01 0.01 0.05 -0.03 44 1 0.01 -0.02 0.08 0.00 0.03 0.06 0.00 0.01 -0.09 45 1 0.10 -0.01 0.29 -0.02 0.02 -0.04 0.02 0.02 0.12 46 6 -0.01 0.02 0.01 -0.01 0.03 0.04 0.00 -0.02 -0.06 47 6 0.00 0.03 0.02 -0.01 0.04 0.03 0.00 -0.02 -0.05 48 1 -0.01 0.02 0.03 -0.01 0.03 0.05 0.00 -0.02 -0.06 49 6 -0.02 0.02 -0.03 0.00 0.02 0.02 -0.01 -0.02 -0.05 50 6 -0.01 0.02 -0.02 0.01 0.03 0.01 -0.02 -0.02 -0.04 51 6 -0.04 0.02 -0.10 -0.01 0.01 0.03 0.00 0.00 -0.05 52 6 -0.03 0.02 -0.09 0.02 0.01 0.00 -0.03 -0.01 -0.02 53 1 0.00 0.03 0.03 0.02 0.04 0.01 -0.03 -0.04 -0.04 54 6 -0.06 0.02 -0.17 0.00 -0.01 0.02 -0.01 0.01 -0.03 55 1 -0.05 0.02 -0.10 -0.02 0.00 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0.07 -0.13 -0.03 -0.13 -0.09 0.14 -0.10 -0.08 0.13 75 1 0.07 -0.13 0.02 -0.09 -0.11 0.20 -0.07 -0.09 0.19 76 1 0.12 -0.20 -0.02 -0.21 -0.09 0.10 -0.18 -0.08 0.09 77 1 0.07 -0.12 -0.13 -0.14 -0.12 0.20 -0.11 -0.10 0.17 78 6 -0.06 0.00 -0.03 0.04 0.03 -0.03 0.02 -0.01 0.07 79 1 -0.08 0.01 -0.04 0.06 0.08 0.00 0.05 -0.08 0.06 80 1 -0.03 -0.04 -0.05 0.01 -0.01 -0.01 -0.01 0.07 0.08 81 1 -0.08 0.00 -0.05 0.05 0.03 -0.09 0.03 -0.02 0.15 82 6 -0.01 -0.02 -0.06 -0.08 -0.01 -0.07 -0.06 0.00 -0.08 83 1 -0.05 -0.03 -0.17 -0.10 -0.03 -0.07 -0.08 -0.01 -0.11 84 1 0.04 -0.09 -0.05 -0.15 -0.05 -0.12 -0.11 -0.06 -0.12 85 1 -0.07 0.07 -0.02 -0.03 0.07 -0.13 -0.03 0.09 -0.13 86 1 -0.01 0.05 -0.01 -0.01 0.06 0.01 0.01 -0.04 -0.03 87 1 0.00 0.03 0.04 0.01 0.03 0.06 -0.02 -0.02 -0.08 19 20 21 A A A Frequencies -- 137.2083 144.1092 146.5750 Red. masses -- 4.5519 4.4687 4.2663 Frc consts -- 0.0505 0.0547 0.0540 IR Inten -- 1.5419 2.1277 1.4045 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.02 0.01 -0.03 -0.02 0.02 -0.02 -0.03 -0.04 2 17 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 3 8 -0.04 -0.01 -0.01 0.06 -0.01 0.13 -0.03 -0.01 -0.03 4 8 0.02 0.01 0.18 -0.02 0.02 -0.04 -0.01 0.00 0.05 5 7 -0.02 -0.02 -0.08 0.00 0.01 0.02 -0.04 -0.01 -0.06 6 7 0.02 -0.02 0.01 -0.02 -0.02 -0.05 -0.03 -0.03 -0.04 7 6 -0.04 -0.01 -0.04 0.06 -0.02 0.08 -0.03 -0.01 0.00 8 6 0.00 -0.01 0.03 0.04 -0.03 0.05 -0.02 -0.01 -0.05 9 6 0.02 -0.02 0.12 0.02 -0.02 -0.05 -0.02 -0.02 -0.05 10 1 0.05 -0.02 0.22 0.00 -0.02 -0.09 -0.03 -0.02 -0.10 11 6 0.00 -0.03 0.06 0.00 -0.02 -0.11 -0.01 -0.02 0.02 12 6 -0.05 -0.03 -0.09 0.02 -0.02 -0.07 0.00 -0.01 0.11 13 1 -0.08 -0.04 -0.15 0.01 -0.02 -0.12 0.01 -0.01 0.17 14 6 -0.06 -0.01 -0.14 0.04 -0.02 0.02 -0.01 0.00 0.08 15 6 -0.08 -0.01 -0.19 0.02 0.00 0.02 0.00 -0.01 0.06 16 1 -0.12 0.00 -0.29 0.00 -0.01 0.01 0.05 0.00 0.12 17 6 0.00 -0.03 -0.04 0.00 0.03 -0.03 -0.02 -0.01 -0.08 18 1 0.01 -0.08 -0.05 0.00 0.05 -0.03 -0.02 -0.01 -0.08 19 6 0.03 0.00 0.02 0.04 0.06 -0.08 0.02 0.04 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-0.15 57 1 0.04 0.02 -0.01 0.05 0.02 0.06 -0.01 0.00 -0.07 58 1 -0.02 -0.06 0.11 0.01 -0.03 0.07 0.00 0.02 -0.12 59 1 0.06 -0.05 0.14 0.08 -0.03 0.18 -0.07 0.03 -0.31 60 6 0.01 0.02 0.04 -0.03 0.05 -0.02 -0.02 0.04 0.00 61 6 0.02 0.01 0.00 0.01 -0.06 0.03 0.00 0.01 -0.02 62 6 0.04 0.11 -0.01 -0.02 -0.02 -0.02 -0.01 0.04 -0.01 63 1 0.03 0.12 -0.10 -0.04 -0.02 0.05 -0.02 0.04 0.00 64 1 0.04 0.11 0.02 -0.01 0.00 -0.07 0.00 0.06 -0.03 65 1 0.07 0.18 0.03 0.00 -0.09 -0.03 0.02 0.02 0.00 66 6 -0.04 -0.05 -0.02 -0.05 0.13 0.00 -0.04 0.05 0.00 67 1 -0.03 -0.04 0.00 -0.07 0.11 -0.06 -0.06 0.04 -0.02 68 1 -0.07 -0.04 -0.10 -0.01 0.11 0.08 -0.02 0.04 0.01 69 1 -0.06 -0.14 0.01 -0.07 0.21 0.01 -0.06 0.07 0.01 70 6 0.00 0.06 0.00 -0.06 -0.06 -0.01 0.04 -0.01 -0.01 71 1 -0.01 0.10 0.01 -0.10 -0.03 0.03 0.06 -0.08 -0.02 72 1 0.02 0.05 0.02 -0.05 -0.06 -0.02 -0.01 0.02 -0.03 73 1 -0.02 0.05 -0.04 -0.08 -0.06 -0.06 0.08 0.02 0.05 74 6 0.02 -0.01 0.00 0.07 -0.13 -0.02 -0.03 0.07 0.01 75 1 0.00 0.01 0.03 0.08 -0.14 -0.01 -0.05 0.08 -0.01 76 1 0.03 -0.05 0.00 0.12 -0.16 -0.01 -0.06 0.10 0.00 77 1 0.04 0.02 -0.03 0.04 -0.14 -0.10 -0.02 0.08 0.06 78 6 0.00 0.01 0.03 -0.03 0.03 0.06 -0.02 0.03 0.04 79 1 0.00 0.00 0.03 -0.01 -0.04 0.05 -0.02 -0.01 0.03 80 1 0.00 0.01 0.04 -0.04 0.09 0.06 -0.03 0.07 0.04 81 1 -0.01 0.01 0.03 -0.03 0.02 0.13 -0.02 0.02 0.08 82 6 0.03 0.00 -0.04 -0.03 -0.04 0.04 0.04 0.00 0.00 83 1 0.04 0.02 -0.10 -0.05 -0.06 0.03 0.07 0.01 0.04 84 1 0.07 -0.05 -0.04 -0.02 -0.03 0.05 0.02 0.01 -0.01 85 1 0.01 0.03 -0.03 -0.04 -0.03 0.05 0.06 -0.05 -0.02 86 1 -0.01 0.11 0.02 0.02 0.03 -0.02 -0.08 -0.04 -0.01 87 1 -0.02 0.08 0.12 0.05 0.00 0.07 -0.01 -0.05 -0.07 22 23 24 A A A Frequencies -- 155.8058 173.5513 177.7405 Red. masses -- 4.5276 4.9336 4.9875 Frc consts -- 0.0648 0.0876 0.0928 IR Inten -- 2.6273 0.5354 5.1178 Atom AN X Y Z X Y Z X Y Z 1 25 -0.04 0.01 0.00 -0.01 0.07 0.03 0.02 -0.01 -0.06 2 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 3 8 -0.02 -0.04 -0.08 0.03 0.01 -0.04 0.08 0.02 0.05 4 8 -0.02 0.01 0.09 -0.06 -0.03 0.04 0.00 -0.02 0.12 5 7 0.00 0.01 0.09 -0.03 0.08 -0.02 0.06 0.01 -0.04 6 7 -0.01 -0.02 0.03 -0.04 0.07 0.03 -0.01 0.03 -0.08 7 6 -0.01 -0.03 -0.03 0.04 -0.02 -0.04 0.08 0.03 0.04 8 6 -0.01 -0.04 -0.07 0.06 -0.03 0.00 0.04 0.04 0.00 9 6 0.00 -0.04 -0.05 0.07 -0.03 0.02 0.02 0.08 -0.08 10 1 -0.01 -0.04 -0.09 0.07 -0.02 0.06 -0.02 0.08 -0.15 11 6 0.02 -0.04 0.06 0.05 -0.03 -0.02 0.04 0.09 -0.05 12 6 0.04 -0.03 0.15 0.03 -0.03 -0.07 0.09 0.08 0.05 13 1 0.05 -0.03 0.24 0.01 -0.04 -0.10 0.12 0.10 0.07 14 6 0.02 -0.01 0.11 0.03 -0.01 -0.07 0.10 0.04 0.07 15 6 0.04 0.00 0.16 -0.03 0.02 -0.06 0.10 0.02 0.06 16 1 0.09 -0.02 0.28 -0.08 -0.02 -0.09 0.14 0.02 0.11 17 6 0.02 0.02 0.06 -0.04 0.10 -0.01 0.01 0.01 -0.06 18 1 0.01 0.05 0.07 -0.04 0.08 -0.01 0.04 0.03 -0.07 19 6 0.05 0.06 -0.01 -0.01 0.14 0.02 -0.06 -0.07 -0.02 20 1 0.01 0.11 -0.03 0.00 0.15 0.02 -0.05 -0.16 -0.04 21 1 0.08 0.02 -0.03 -0.02 0.18 0.02 -0.04 -0.04 -0.02 22 6 0.07 0.06 -0.06 0.06 0.12 0.03 -0.13 -0.07 0.08 23 1 0.04 0.10 -0.05 0.12 0.07 0.01 -0.14 -0.11 0.09 24 1 0.08 0.07 -0.12 0.09 0.15 0.10 -0.16 -0.09 0.13 25 6 0.11 0.01 -0.04 0.02 0.11 -0.02 -0.15 0.03 0.09 26 1 0.13 0.00 -0.04 0.05 0.10 -0.03 -0.18 0.03 0.15 27 1 0.15 0.00 -0.05 -0.03 0.13 0.00 -0.17 0.09 0.11 28 6 0.07 -0.03 0.02 0.00 0.08 -0.07 -0.09 0.07 -0.01 29 1 0.09 -0.08 0.02 -0.04 0.05 -0.12 -0.12 0.16 -0.02 30 1 0.06 -0.02 0.03 0.05 0.10 -0.10 -0.07 0.04 -0.03 31 6 0.02 -0.01 0.05 -0.03 0.08 -0.01 -0.02 0.05 -0.07 32 1 -0.01 0.00 0.06 -0.03 0.05 -0.02 -0.02 0.05 -0.07 33 6 -0.01 -0.02 0.01 -0.04 0.01 0.02 0.00 0.01 0.07 34 1 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 0.14 35 6 -0.01 -0.01 0.00 -0.07 -0.03 0.02 -0.01 -0.03 0.12 36 6 -0.03 0.01 -0.08 -0.08 -0.02 0.00 -0.01 -0.04 0.05 37 1 -0.05 0.02 -0.16 -0.08 -0.02 -0.02 0.00 -0.04 0.05 38 6 -0.02 0.02 -0.06 -0.08 -0.02 -0.01 -0.03 -0.03 -0.09 39 6 -0.01 0.02 0.04 -0.07 -0.02 0.01 -0.02 -0.03 -0.08 40 1 0.00 0.02 0.06 -0.06 0.00 0.00 -0.03 -0.02 -0.18 41 6 0.00 0.00 0.09 -0.06 -0.04 0.03 -0.01 -0.04 0.05 42 6 -0.01 -0.01 0.07 -0.07 -0.04 0.03 0.00 -0.03 0.11 43 8 -0.08 0.04 -0.01 0.06 0.09 0.01 -0.06 -0.05 -0.04 44 1 -0.03 0.03 -0.12 -0.08 -0.01 -0.03 -0.03 -0.03 -0.19 45 1 0.03 -0.04 0.09 0.06 -0.04 -0.02 0.02 0.10 -0.10 46 6 -0.05 0.01 -0.12 0.03 -0.03 0.02 -0.03 0.02 -0.03 47 6 -0.01 0.01 -0.05 0.01 -0.02 -0.01 -0.02 0.01 -0.01 48 1 -0.07 0.01 -0.13 0.02 -0.02 0.01 -0.03 0.02 -0.03 49 6 -0.05 0.01 -0.12 0.04 -0.03 0.05 -0.04 0.03 -0.04 50 6 -0.04 0.00 -0.08 0.01 -0.03 0.05 -0.01 0.03 -0.03 51 6 -0.05 0.01 -0.13 0.04 -0.01 0.05 -0.04 0.01 -0.04 52 6 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 53 1 -0.04 0.01 -0.09 0.01 -0.05 0.06 -0.01 0.05 -0.04 54 6 -0.03 0.00 -0.05 0.02 0.01 0.01 -0.02 -0.01 -0.01 55 1 -0.07 0.01 -0.19 0.07 -0.01 0.08 -0.07 0.01 -0.06 56 6 -0.01 0.00 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.02 57 1 0.00 0.00 0.06 -0.04 -0.02 -0.02 0.03 0.02 0.01 58 1 -0.03 0.00 -0.05 0.02 0.03 0.00 -0.02 -0.03 0.00 59 1 0.02 -0.01 0.11 -0.05 0.02 -0.09 0.03 -0.02 0.06 60 6 0.02 0.00 0.04 0.01 -0.06 0.00 0.01 -0.05 0.03 61 6 0.01 -0.02 -0.03 0.02 -0.09 0.01 0.01 0.02 0.00 62 6 0.02 0.08 0.03 0.02 -0.11 0.00 0.03 -0.03 0.01 63 1 0.06 0.08 -0.07 0.12 -0.13 -0.03 0.07 -0.04 -0.05 64 1 0.00 0.04 0.09 -0.03 -0.19 0.03 0.00 -0.07 0.05 65 1 0.01 0.19 0.05 -0.01 -0.03 0.01 0.01 0.04 0.03 66 6 0.03 -0.08 0.01 0.03 -0.14 -0.02 0.01 -0.13 -0.01 67 1 0.04 -0.07 0.06 0.02 -0.17 0.00 0.02 -0.13 0.03 68 1 0.00 -0.07 -0.08 0.06 -0.14 -0.07 -0.01 -0.12 -0.09 69 1 0.04 -0.17 0.01 0.03 -0.17 -0.01 0.01 -0.21 0.00 70 6 0.06 -0.08 -0.01 0.02 -0.13 0.00 0.00 0.00 0.00 71 1 0.10 -0.15 -0.04 0.02 -0.14 0.00 -0.01 0.02 0.00 72 1 0.03 -0.06 -0.04 0.03 -0.14 -0.01 0.02 -0.02 -0.01 73 1 0.10 -0.05 0.06 0.02 -0.14 0.03 -0.02 -0.02 -0.01 74 6 -0.03 0.05 0.00 0.04 -0.15 -0.01 0.02 0.00 -0.01 75 1 -0.04 0.05 -0.04 0.08 -0.17 -0.01 0.05 -0.01 -0.02 76 1 -0.06 0.10 -0.01 0.06 -0.15 0.00 0.03 0.02 0.00 77 1 -0.02 0.05 0.07 0.01 -0.18 -0.05 0.00 -0.02 -0.01 78 6 0.03 0.03 -0.03 0.07 0.01 -0.02 0.03 -0.03 0.01 79 1 0.01 0.09 -0.02 0.04 0.05 -0.02 0.00 -0.04 -0.01 80 1 0.05 0.00 -0.04 0.07 0.04 -0.02 0.05 0.00 -0.01 81 1 0.04 0.03 -0.07 0.13 -0.01 -0.02 0.05 -0.04 0.04 82 6 0.04 -0.04 0.01 -0.05 -0.06 0.01 -0.03 0.04 0.02 83 1 0.07 -0.03 0.07 -0.08 -0.09 -0.01 -0.06 0.01 0.06 84 1 0.02 -0.01 0.01 -0.03 -0.05 0.03 -0.06 0.09 0.02 85 1 0.07 -0.10 0.00 -0.07 -0.02 0.03 -0.02 0.04 0.02 86 1 0.03 0.01 -0.05 0.01 -0.06 0.03 -0.03 0.04 -0.04 87 1 -0.02 0.02 -0.04 -0.02 -0.02 -0.07 0.00 0.01 0.02 25 26 27 A A A Frequencies -- 188.4711 209.0767 234.6823 Red. masses -- 3.4259 3.3991 1.3314 Frc consts -- 0.0717 0.0875 0.0432 IR Inten -- 4.1956 6.7919 4.4557 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.01 0.08 0.01 0.03 0.02 0.01 0.00 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.03 -0.04 -0.02 0.03 0.02 0.01 0.02 0.04 4 8 0.01 0.00 0.02 0.02 0.01 -0.06 0.00 0.00 0.06 5 7 0.00 0.00 -0.01 -0.05 -0.02 0.01 -0.01 0.00 -0.02 6 7 0.01 0.03 -0.03 0.03 -0.01 0.09 0.00 -0.01 0.02 7 6 -0.02 -0.02 -0.06 -0.01 0.00 0.07 0.01 0.01 0.03 8 6 -0.03 -0.02 -0.10 0.00 -0.01 0.06 0.01 0.01 0.02 9 6 -0.01 -0.01 -0.01 -0.02 -0.03 -0.04 0.01 0.00 -0.01 10 1 -0.01 -0.01 0.00 -0.03 -0.03 -0.10 0.01 0.00 -0.02 11 6 0.02 0.00 0.11 -0.05 -0.04 -0.06 0.00 0.00 -0.01 12 6 0.02 0.00 0.08 -0.04 -0.03 0.04 0.00 0.00 0.01 13 1 0.04 0.00 0.14 -0.05 -0.04 0.04 -0.01 0.00 0.00 14 6 0.00 0.00 -0.01 -0.02 -0.02 0.10 0.00 0.00 0.02 15 6 -0.01 0.00 -0.04 -0.02 -0.01 0.07 0.00 0.00 0.01 16 1 -0.04 0.00 -0.08 -0.01 -0.01 0.10 0.01 0.00 0.02 17 6 -0.02 0.02 -0.06 -0.05 -0.01 -0.05 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.06 -0.08 0.03 -0.03 -0.01 -0.03 0.00 19 6 -0.02 0.01 -0.06 -0.03 0.00 -0.10 0.00 -0.01 0.01 20 1 -0.06 -0.03 -0.12 -0.13 -0.03 -0.21 0.01 0.00 0.02 21 1 0.03 0.08 -0.09 0.08 0.12 -0.17 -0.01 0.00 0.02 22 6 0.00 -0.02 0.06 0.05 -0.07 0.10 0.01 -0.01 0.00 23 1 0.03 -0.13 0.05 0.14 -0.26 0.07 0.02 -0.01 0.00 24 1 0.01 0.01 0.15 0.09 0.00 0.28 0.01 0.00 0.01 25 6 -0.03 0.05 0.05 -0.03 0.00 0.04 0.00 -0.02 -0.01 26 1 0.00 0.02 0.11 0.02 -0.03 0.08 -0.01 -0.01 -0.04 27 1 -0.07 0.14 0.07 -0.13 0.09 0.08 0.00 -0.05 -0.01 28 6 -0.03 0.04 -0.08 -0.04 -0.02 -0.15 0.00 -0.01 0.01 29 1 -0.09 0.06 -0.14 -0.16 -0.03 -0.26 0.01 -0.02 0.02 30 1 0.05 0.01 -0.13 0.11 0.01 -0.23 -0.01 -0.01 0.02 31 6 -0.02 0.02 -0.07 -0.02 -0.04 -0.03 0.00 -0.01 0.01 32 1 -0.01 -0.01 -0.07 0.02 -0.15 -0.05 0.01 -0.01 0.00 33 6 0.01 0.02 -0.04 0.03 0.00 0.01 0.00 0.00 0.00 34 1 0.02 0.02 -0.09 0.01 0.00 -0.07 0.00 0.00 -0.01 35 6 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 36 6 0.02 -0.01 0.06 0.05 -0.01 -0.03 0.00 0.00 -0.03 37 1 0.03 -0.02 0.11 0.06 -0.01 -0.05 -0.01 0.01 -0.05 38 6 0.01 -0.02 0.06 0.04 -0.02 -0.02 0.00 0.00 0.01 39 6 0.00 -0.01 -0.04 0.04 -0.02 0.01 0.00 0.00 0.02 40 1 0.00 -0.01 -0.06 0.03 -0.03 0.03 0.00 0.00 0.05 41 6 -0.01 -0.01 -0.07 0.03 -0.01 0.01 -0.01 0.00 0.00 42 6 0.00 0.00 -0.02 0.03 0.00 -0.01 0.00 0.00 0.02 43 8 0.03 -0.04 0.09 0.10 0.17 -0.03 0.04 0.05 -0.04 44 1 0.02 -0.03 0.12 0.04 -0.03 -0.03 0.00 0.00 0.02 45 1 0.05 0.01 0.20 -0.06 -0.06 -0.14 0.00 -0.01 -0.03 46 6 0.00 0.00 0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.01 47 6 0.05 0.03 0.11 -0.01 0.03 -0.02 -0.01 0.01 -0.01 48 1 -0.02 -0.01 0.06 -0.05 0.00 -0.06 -0.02 0.01 -0.02 49 6 -0.03 0.01 -0.06 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 50 6 -0.03 0.01 -0.06 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 51 6 -0.03 0.00 -0.08 -0.02 0.00 -0.03 -0.01 0.00 0.00 52 6 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 53 1 -0.03 0.01 -0.08 -0.03 -0.01 -0.05 -0.01 0.00 -0.01 54 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 55 1 -0.05 0.01 -0.11 -0.02 0.00 -0.05 -0.01 0.00 -0.01 56 6 0.00 -0.01 0.06 -0.01 0.00 0.03 0.00 0.00 0.00 57 1 0.00 0.00 0.04 -0.02 -0.01 0.01 0.00 0.00 -0.01 58 1 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 59 1 0.03 -0.01 0.13 0.00 0.00 0.06 0.00 0.00 0.01 60 6 0.00 -0.01 -0.04 0.02 0.00 0.01 0.00 0.00 -0.01 61 6 -0.01 0.00 -0.05 -0.01 -0.01 0.04 0.00 0.00 0.01 62 6 0.00 -0.09 -0.03 0.01 0.03 0.00 -0.01 -0.02 0.00 63 1 -0.06 -0.08 0.08 0.02 0.03 -0.03 -0.18 0.01 0.14 64 1 0.02 -0.03 -0.09 0.01 0.01 0.02 0.07 0.13 -0.09 65 1 0.02 -0.21 -0.06 0.01 0.06 0.01 0.04 -0.23 -0.04 66 6 0.00 0.04 -0.02 0.02 0.00 0.01 -0.01 0.00 -0.02 67 1 -0.07 -0.04 -0.11 0.07 0.08 0.07 -0.22 -0.28 -0.26 68 1 0.11 0.00 0.07 -0.09 0.03 -0.03 0.38 -0.11 0.14 69 1 -0.05 0.19 0.00 0.06 -0.10 -0.01 -0.19 0.39 0.06 70 6 0.05 -0.06 -0.03 -0.04 0.04 0.02 -0.01 0.00 0.00 71 1 0.11 -0.26 -0.06 -0.08 0.20 0.04 0.00 -0.25 0.01 72 1 -0.07 0.00 -0.11 0.06 -0.01 0.10 -0.21 0.10 -0.11 73 1 0.17 0.02 0.11 -0.14 -0.03 -0.08 0.17 0.14 0.10 74 6 -0.07 0.10 0.00 0.02 -0.05 0.01 -0.01 -0.03 0.02 75 1 -0.06 0.09 -0.07 0.00 -0.03 0.06 0.02 -0.04 0.03 76 1 -0.14 0.21 -0.02 0.06 -0.13 0.02 -0.03 -0.01 0.01 77 1 -0.08 0.07 0.13 0.04 -0.02 -0.07 -0.03 -0.04 0.03 78 6 0.00 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 -0.02 79 1 0.03 -0.04 0.01 -0.01 -0.05 -0.02 0.08 0.12 0.05 80 1 -0.02 0.00 0.02 0.01 -0.05 -0.02 -0.05 -0.07 0.04 81 1 0.01 -0.02 0.02 -0.03 -0.03 0.00 0.02 0.03 -0.16 82 6 0.03 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 83 1 0.05 0.00 0.02 0.00 -0.01 0.04 -0.02 0.00 -0.07 84 1 0.04 0.00 0.00 -0.04 -0.01 0.00 0.03 -0.03 0.00 85 1 0.03 -0.07 0.00 0.02 -0.01 -0.01 -0.04 0.03 0.02 86 1 0.09 0.06 0.07 0.03 0.01 0.01 -0.01 0.01 -0.01 87 1 0.06 0.04 0.19 -0.07 0.06 -0.08 -0.03 0.02 -0.03 28 29 30 A A A Frequencies -- 236.5559 238.4410 245.1568 Red. masses -- 3.7714 1.9774 1.6423 Frc consts -- 0.1243 0.0662 0.0582 IR Inten -- 10.9277 3.6322 4.8154 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.02 0.05 0.03 0.05 0.11 0.01 0.02 0.03 4 8 -0.02 -0.06 -0.07 0.01 0.01 -0.08 0.01 -0.02 0.01 5 7 -0.02 0.00 -0.08 -0.04 0.01 -0.03 -0.05 0.02 -0.05 6 7 -0.04 -0.02 0.03 0.01 -0.01 0.05 -0.02 -0.01 0.02 7 6 0.03 0.02 0.02 0.02 0.02 0.03 0.00 0.02 0.00 8 6 0.02 0.03 -0.02 0.02 0.02 -0.04 0.01 0.01 -0.03 9 6 0.02 0.03 -0.04 0.02 0.01 -0.02 0.01 0.01 -0.05 10 1 0.00 0.03 -0.09 0.03 0.00 -0.04 0.00 0.01 -0.09 11 6 0.02 0.02 0.00 0.02 -0.01 0.05 0.02 0.00 0.02 12 6 0.03 0.02 0.03 0.00 -0.01 0.03 0.01 0.00 0.06 13 1 0.04 0.03 0.05 0.00 -0.01 0.04 0.01 0.00 0.09 14 6 0.03 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.02 15 6 0.00 0.01 -0.02 -0.04 0.01 -0.05 -0.04 0.01 -0.03 16 1 0.01 0.01 -0.01 -0.06 0.01 -0.08 -0.04 0.01 -0.03 17 6 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.01 -0.01 18 1 -0.03 -0.06 -0.01 -0.04 -0.03 -0.01 -0.03 -0.03 -0.01 19 6 -0.01 0.01 0.04 -0.01 0.01 0.01 -0.02 0.04 0.04 20 1 0.04 0.03 0.09 0.00 0.01 0.02 0.02 0.04 0.08 21 1 -0.07 0.01 0.08 -0.03 0.03 0.02 -0.07 0.05 0.07 22 6 0.03 0.01 -0.01 0.01 0.00 0.02 0.01 0.03 0.01 23 1 0.05 0.03 -0.02 0.05 -0.03 0.01 0.03 0.05 0.00 24 1 0.04 0.02 -0.02 0.02 0.01 0.06 0.01 0.04 0.02 25 6 0.02 -0.04 -0.04 -0.02 -0.02 -0.01 -0.01 0.00 -0.02 26 1 0.01 -0.02 -0.09 -0.02 -0.01 -0.06 -0.01 0.01 -0.07 27 1 0.02 -0.10 -0.04 -0.04 -0.06 -0.01 -0.02 -0.05 -0.02 28 6 0.01 -0.03 0.04 -0.01 -0.01 0.00 -0.01 0.00 0.03 29 1 0.05 -0.05 0.07 -0.01 -0.01 0.00 0.02 0.00 0.05 30 1 -0.04 -0.03 0.06 -0.01 0.01 0.01 -0.05 0.00 0.05 31 6 -0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.00 0.01 32 1 0.01 0.01 0.01 0.03 -0.03 0.00 0.01 0.01 0.00 33 6 -0.05 -0.02 0.03 0.01 -0.01 0.03 -0.01 -0.02 0.01 34 1 -0.05 -0.02 0.05 0.00 -0.01 0.05 -0.01 -0.02 0.00 35 6 -0.06 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.01 36 6 -0.08 0.02 -0.01 0.02 0.00 -0.02 -0.01 -0.01 -0.02 37 1 -0.11 0.03 -0.02 0.03 0.00 -0.03 -0.02 0.00 -0.03 38 6 -0.06 0.05 -0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 39 6 -0.03 0.04 0.03 0.02 -0.01 0.02 0.02 0.00 0.01 40 1 -0.01 0.05 0.05 0.02 -0.02 0.03 0.03 0.00 0.03 41 6 -0.02 0.01 0.02 0.02 0.00 0.02 0.02 -0.01 -0.01 42 6 -0.04 -0.01 -0.02 0.02 0.00 -0.02 0.01 -0.02 0.00 43 8 0.15 0.00 -0.06 -0.01 -0.02 0.01 0.04 -0.03 -0.01 44 1 -0.07 0.07 -0.02 0.02 -0.01 -0.05 0.00 0.02 0.01 45 1 0.02 0.02 -0.01 0.04 -0.03 0.09 0.02 -0.02 0.04 46 6 0.04 -0.03 0.13 -0.02 0.02 -0.04 0.00 0.01 0.00 47 6 0.07 0.17 0.11 -0.03 -0.06 -0.03 -0.01 -0.05 0.00 48 1 -0.02 -0.10 0.28 0.01 0.04 -0.09 0.02 0.02 -0.02 49 6 0.03 -0.07 -0.05 -0.02 0.04 0.01 -0.02 0.03 0.00 50 6 -0.03 -0.08 -0.06 0.01 0.04 0.01 0.00 0.04 -0.01 51 6 0.03 -0.02 -0.10 -0.03 0.01 0.02 -0.03 0.01 0.00 52 6 -0.06 -0.04 0.04 0.03 0.02 -0.03 0.02 0.01 -0.01 53 1 -0.06 -0.12 -0.10 0.02 0.06 0.02 0.00 0.05 0.00 54 6 -0.01 0.03 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.00 55 1 0.07 -0.01 -0.14 -0.05 0.01 0.04 -0.06 0.00 0.00 56 6 -0.03 0.01 0.09 0.02 -0.01 -0.03 0.01 -0.01 0.00 57 1 -0.10 -0.05 0.09 0.05 0.03 -0.05 0.04 0.02 -0.02 58 1 0.01 0.09 -0.05 -0.01 -0.04 0.02 -0.02 -0.04 0.01 59 1 -0.03 0.04 0.21 0.02 -0.03 -0.06 0.03 -0.03 0.00 60 6 -0.03 0.02 0.02 0.01 0.00 0.02 0.02 0.00 -0.01 61 6 0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.00 -0.01 62 6 -0.03 0.03 0.02 -0.01 0.03 0.03 0.03 0.03 -0.03 63 1 0.10 0.00 -0.08 0.18 0.00 -0.14 -0.30 0.10 0.17 64 1 -0.09 -0.09 0.09 -0.10 -0.14 0.16 0.20 0.33 -0.22 65 1 -0.08 0.18 0.04 -0.09 0.27 0.05 0.19 -0.32 -0.05 66 6 -0.02 0.00 0.02 0.00 0.00 0.02 0.02 0.03 0.01 67 1 0.04 0.09 0.09 0.06 0.08 0.06 0.07 0.08 0.05 68 1 -0.15 0.04 -0.05 -0.10 0.03 -0.03 -0.04 0.05 0.01 69 1 0.03 -0.13 -0.01 0.04 -0.10 0.00 0.07 -0.01 -0.02 70 6 0.01 -0.02 -0.01 0.02 -0.07 -0.02 0.04 -0.05 0.00 71 1 0.02 -0.06 -0.01 0.07 -0.43 -0.04 0.04 0.22 -0.02 72 1 0.00 -0.01 -0.03 -0.24 0.06 -0.17 0.29 -0.19 0.09 73 1 0.03 -0.01 0.02 0.26 0.12 0.17 -0.18 -0.24 -0.07 74 6 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.03 75 1 0.05 -0.02 -0.05 0.11 -0.06 -0.15 0.03 -0.01 -0.04 76 1 0.00 0.06 -0.01 -0.07 0.22 -0.01 0.04 0.00 -0.02 77 1 -0.03 -0.04 0.01 -0.13 -0.12 0.11 0.01 -0.01 -0.04 78 6 -0.03 0.03 0.01 -0.01 -0.01 -0.01 -0.01 -0.05 0.00 79 1 -0.06 0.01 -0.01 -0.05 -0.04 -0.04 0.05 -0.03 0.04 80 1 0.00 0.06 -0.01 0.03 0.00 -0.04 -0.05 -0.14 0.04 81 1 -0.01 0.02 0.04 -0.02 -0.02 0.04 -0.07 -0.03 -0.07 82 6 -0.03 0.03 0.01 -0.04 0.01 0.01 -0.04 0.02 0.03 83 1 -0.05 0.00 0.02 -0.07 -0.01 -0.07 -0.05 -0.01 0.13 84 1 -0.03 0.06 0.02 0.04 0.01 0.04 -0.10 0.10 0.02 85 1 -0.04 0.03 0.02 -0.11 0.03 0.07 0.01 -0.01 -0.01 86 1 0.13 0.30 -0.04 -0.06 -0.11 0.02 -0.04 -0.06 0.02 87 1 0.02 0.26 0.29 0.00 -0.10 -0.09 0.01 -0.07 -0.03 31 32 33 A A A Frequencies -- 257.2811 261.5803 272.5935 Red. masses -- 3.2972 3.0321 2.9816 Frc consts -- 0.1286 0.1222 0.1305 IR Inten -- 0.8943 3.2753 7.4588 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.03 -0.02 0.05 -0.02 0.01 -0.01 0.01 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 0.04 0.03 0.01 -0.03 -0.03 0.00 0.03 0.02 4 8 0.03 0.06 0.09 -0.01 -0.03 0.00 -0.01 0.02 0.16 5 7 -0.07 0.01 -0.09 0.02 -0.01 -0.03 0.01 -0.03 0.02 6 7 0.03 0.04 -0.09 -0.01 0.00 0.05 0.00 -0.02 -0.01 7 6 -0.03 -0.01 0.05 0.02 -0.02 -0.01 0.01 0.03 0.00 8 6 -0.02 -0.03 0.03 -0.01 -0.01 0.01 0.03 0.03 -0.01 9 6 -0.04 -0.06 -0.06 -0.02 0.01 -0.02 0.03 0.03 0.00 10 1 -0.04 -0.07 -0.16 -0.03 0.01 -0.05 0.03 0.03 0.01 11 6 -0.04 -0.07 -0.01 0.00 0.02 -0.01 0.01 0.01 0.00 12 6 -0.04 -0.06 0.10 0.04 0.02 0.03 -0.01 0.01 -0.01 13 1 -0.06 -0.08 0.14 0.06 0.03 0.05 -0.01 0.01 -0.01 14 6 -0.04 -0.02 0.08 0.03 -0.01 0.01 -0.01 0.01 0.00 15 6 -0.05 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 16 1 -0.04 0.01 0.00 0.04 -0.01 0.00 0.00 0.01 0.00 17 6 -0.01 0.00 -0.06 0.00 -0.01 0.00 0.02 -0.05 0.01 18 1 0.04 -0.08 -0.07 -0.01 -0.02 0.00 0.04 -0.03 0.00 19 6 0.01 0.04 0.10 0.01 0.00 0.01 0.01 -0.08 0.00 20 1 0.14 0.04 0.22 0.02 0.01 0.02 0.02 -0.07 0.01 21 1 -0.15 0.02 0.19 -0.01 0.00 0.02 0.01 -0.11 0.00 22 6 -0.01 0.08 -0.02 0.03 0.00 -0.01 0.01 -0.08 -0.03 23 1 -0.01 0.18 -0.03 0.04 0.00 -0.01 -0.03 -0.06 -0.02 24 1 -0.03 0.04 -0.08 0.03 0.00 0.00 0.01 -0.08 -0.07 25 6 -0.01 0.03 -0.03 0.02 -0.01 -0.02 0.04 -0.08 0.01 26 1 -0.03 0.05 -0.10 0.01 0.00 -0.04 0.03 -0.09 0.03 27 1 0.02 -0.06 -0.05 0.02 -0.04 -0.02 0.07 -0.07 -0.01 28 6 0.00 0.04 0.09 0.01 -0.01 0.01 0.03 -0.08 0.01 29 1 0.11 0.07 0.21 0.03 -0.02 0.02 0.04 -0.07 0.03 30 1 -0.14 -0.01 0.17 0.00 0.00 0.02 0.01 -0.12 0.02 31 6 0.01 0.04 -0.04 0.00 0.00 0.02 0.00 -0.05 -0.02 32 1 0.04 0.12 -0.06 0.02 -0.01 0.01 -0.02 -0.04 -0.01 33 6 0.04 0.03 -0.08 -0.02 0.02 0.00 -0.02 0.00 -0.12 34 1 0.04 0.03 -0.10 -0.02 0.01 -0.03 -0.03 0.00 -0.24 35 6 0.06 0.02 -0.01 -0.04 0.01 -0.02 -0.02 0.00 -0.03 36 6 0.09 -0.02 0.05 -0.05 0.03 -0.01 -0.02 0.01 0.04 37 1 0.12 -0.03 0.10 -0.06 0.03 -0.01 -0.02 0.01 0.08 38 6 0.06 -0.05 0.03 -0.05 0.03 0.03 -0.02 0.01 0.08 39 6 0.02 -0.03 -0.06 -0.04 0.03 0.02 -0.04 0.02 -0.05 40 1 0.00 -0.04 -0.13 -0.03 0.04 0.04 -0.05 0.03 -0.11 41 6 0.01 0.00 -0.04 -0.04 0.02 -0.02 -0.04 0.01 -0.05 42 6 0.04 0.02 0.02 -0.03 0.01 -0.02 -0.02 0.01 0.04 43 8 0.04 -0.02 -0.03 0.14 -0.01 -0.03 0.03 0.13 -0.02 44 1 0.07 -0.08 0.07 -0.05 0.03 0.06 -0.01 -0.01 0.15 45 1 -0.05 -0.09 -0.05 0.00 0.04 -0.01 0.02 -0.01 0.01 46 6 0.00 0.00 0.02 0.00 0.02 0.00 -0.02 0.01 -0.04 47 6 0.00 0.03 0.01 -0.01 -0.16 0.03 0.00 0.00 -0.02 48 1 0.00 -0.01 0.05 0.08 0.06 -0.09 -0.05 0.02 -0.10 49 6 0.00 -0.01 -0.01 -0.07 0.09 -0.01 0.00 0.00 0.00 50 6 -0.01 -0.01 -0.01 -0.02 0.11 -0.02 0.00 0.00 0.01 51 6 -0.01 0.00 -0.02 -0.10 0.03 0.00 0.00 0.00 0.01 52 6 -0.01 0.00 0.01 0.05 0.04 -0.05 0.00 0.00 -0.01 53 1 -0.01 -0.01 -0.02 0.00 0.16 -0.02 0.00 0.00 0.01 54 6 -0.01 0.00 -0.01 -0.03 -0.05 0.02 0.00 0.00 0.01 55 1 -0.01 0.00 -0.03 -0.17 0.02 -0.01 -0.01 0.00 0.02 56 6 -0.01 0.00 0.01 0.04 -0.04 0.00 -0.01 0.00 -0.01 57 1 -0.01 0.00 0.02 0.11 0.06 -0.08 -0.01 0.00 -0.02 58 1 -0.01 0.01 -0.02 -0.05 -0.12 0.05 0.00 -0.01 0.02 59 1 0.00 0.00 0.03 0.08 -0.08 0.02 -0.01 0.00 -0.03 60 6 0.01 -0.01 -0.02 -0.05 0.01 0.00 -0.02 0.01 -0.04 61 6 -0.02 -0.03 0.02 0.00 0.00 0.02 0.02 0.02 -0.02 62 6 0.01 -0.05 -0.01 -0.05 -0.06 0.01 -0.01 -0.07 -0.03 63 1 0.21 -0.09 -0.12 0.19 -0.12 -0.09 0.04 -0.09 0.00 64 1 -0.09 -0.23 0.10 -0.18 -0.28 0.11 -0.04 -0.11 -0.05 65 1 -0.09 0.16 0.00 -0.16 0.15 0.01 -0.03 -0.07 -0.04 66 6 0.01 0.01 -0.02 -0.05 -0.02 -0.02 -0.01 0.04 -0.02 67 1 0.05 0.06 0.02 -0.09 -0.07 -0.04 0.12 0.21 0.10 68 1 -0.06 0.02 -0.04 0.01 -0.03 -0.03 -0.24 0.10 -0.09 69 1 0.04 -0.06 -0.03 -0.08 0.02 0.00 0.09 -0.16 -0.07 70 6 -0.04 0.02 0.02 -0.04 0.05 0.00 0.07 -0.04 0.01 71 1 -0.05 -0.01 0.03 -0.08 0.20 0.03 0.11 -0.02 -0.03 72 1 -0.10 0.05 0.03 0.04 0.01 0.07 0.11 -0.06 0.02 73 1 0.00 0.06 -0.01 -0.12 -0.01 -0.10 0.04 -0.07 0.06 74 6 -0.01 -0.05 0.02 -0.02 0.01 0.03 0.05 0.00 -0.04 75 1 -0.05 -0.02 0.07 -0.15 0.07 0.16 0.23 -0.09 -0.22 76 1 0.01 -0.13 0.01 0.00 -0.18 0.01 0.05 0.24 -0.01 77 1 0.03 0.00 -0.04 0.09 0.13 -0.06 -0.10 -0.17 0.05 78 6 0.02 -0.02 0.01 0.00 0.08 0.01 0.01 0.04 0.03 79 1 -0.03 -0.12 -0.05 -0.04 0.08 -0.01 -0.04 -0.06 -0.03 80 1 0.06 0.09 -0.03 0.01 0.16 0.00 0.04 0.19 -0.01 81 1 0.03 -0.03 0.15 0.07 0.05 0.06 0.06 0.01 0.19 82 6 0.03 -0.06 0.01 0.04 -0.02 0.00 -0.07 0.07 0.01 83 1 0.08 -0.03 0.06 0.09 0.00 0.10 -0.14 0.01 -0.06 84 1 -0.01 -0.07 -0.01 -0.04 -0.01 -0.04 -0.01 0.09 0.04 85 1 0.08 -0.11 -0.03 0.12 -0.07 -0.07 -0.14 0.14 0.07 86 1 0.00 0.05 -0.02 -0.10 -0.24 0.11 0.01 -0.03 0.02 87 1 0.00 0.04 0.04 0.02 -0.23 -0.12 -0.05 0.01 -0.09 34 35 36 A A A Frequencies -- 281.5295 288.0386 294.2189 Red. masses -- 2.4410 1.6164 3.1742 Frc consts -- 0.1140 0.0790 0.1619 IR Inten -- 4.7442 2.1334 7.5574 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.02 -0.02 -0.01 0.00 0.02 0.02 0.01 0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 -0.02 -0.06 -0.01 0.00 -0.03 0.04 0.00 0.08 4 8 0.02 -0.06 0.02 -0.01 -0.04 0.02 -0.01 -0.06 -0.09 5 7 0.00 0.01 0.04 0.00 0.01 0.00 0.04 -0.01 0.01 6 7 -0.03 0.01 -0.03 -0.01 -0.01 0.00 -0.03 0.00 -0.06 7 6 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.02 0.03 8 6 -0.01 -0.01 0.04 0.01 0.01 -0.01 -0.01 -0.02 -0.01 9 6 0.00 -0.01 0.07 0.00 0.03 -0.02 -0.02 -0.01 -0.02 10 1 0.02 -0.01 0.15 -0.02 0.03 -0.03 -0.03 -0.01 -0.06 11 6 -0.03 -0.01 -0.05 0.00 0.03 0.00 0.01 0.01 0.03 12 6 -0.03 -0.01 -0.06 0.00 0.03 0.02 0.03 0.00 0.01 13 1 -0.05 -0.01 -0.11 0.01 0.03 0.04 0.05 0.01 0.01 14 6 -0.01 0.00 0.02 0.00 0.02 0.00 0.03 -0.01 -0.01 15 6 0.03 0.00 0.10 -0.01 0.02 -0.01 0.00 -0.01 -0.07 16 1 0.08 -0.01 0.20 -0.02 0.02 -0.03 -0.05 0.00 -0.17 17 6 -0.01 0.03 0.03 0.00 0.00 -0.01 0.03 0.00 -0.04 18 1 0.01 0.05 0.02 0.00 0.01 -0.01 0.10 0.00 -0.07 19 6 -0.01 0.05 0.02 -0.01 0.00 0.01 0.01 -0.03 0.06 20 1 -0.01 0.06 0.02 0.00 -0.01 0.02 0.12 -0.03 0.16 21 1 -0.01 0.02 0.02 -0.02 -0.01 0.01 -0.11 -0.10 0.12 22 6 -0.03 0.07 -0.02 -0.01 0.00 0.00 -0.03 0.00 -0.05 23 1 -0.09 0.12 0.00 -0.02 0.00 0.01 -0.12 0.11 -0.02 24 1 -0.05 0.05 -0.09 -0.01 0.00 0.00 -0.06 -0.03 -0.17 25 6 0.01 0.07 0.03 -0.01 -0.01 0.01 0.04 0.00 0.03 26 1 0.05 0.04 0.10 -0.01 -0.01 0.01 0.06 -0.03 0.12 27 1 0.04 0.15 0.02 -0.01 -0.01 0.01 0.11 0.08 0.01 28 6 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 29 1 -0.04 0.02 -0.04 0.00 0.00 0.01 0.05 0.01 0.06 30 1 0.01 0.00 -0.04 -0.01 -0.02 0.00 -0.02 -0.12 0.03 31 6 -0.04 0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.08 32 1 -0.07 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.07 33 6 -0.03 -0.02 -0.04 -0.01 -0.03 -0.03 -0.03 -0.02 -0.09 34 1 -0.02 -0.02 -0.07 0.00 -0.04 -0.07 -0.02 -0.03 -0.22 35 6 -0.03 -0.03 0.00 -0.02 -0.04 0.00 -0.04 -0.03 0.05 36 6 -0.03 -0.01 0.03 -0.01 -0.04 0.01 -0.05 0.00 0.09 37 1 -0.05 -0.01 0.06 -0.02 -0.04 0.02 -0.08 0.01 0.15 38 6 -0.01 0.02 0.01 0.00 -0.03 0.01 -0.03 0.04 -0.03 39 6 0.03 0.01 -0.03 0.01 -0.02 -0.02 0.00 0.03 -0.08 40 1 0.03 0.01 -0.07 0.00 -0.03 -0.04 0.00 0.06 -0.18 41 6 0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.04 42 6 0.01 -0.04 0.01 -0.01 -0.04 0.01 -0.01 -0.04 0.03 43 8 0.10 -0.02 -0.04 -0.01 0.02 0.01 0.03 0.15 0.01 44 1 -0.01 0.05 0.03 0.00 -0.01 0.01 -0.05 0.08 -0.07 45 1 -0.04 -0.01 -0.10 0.01 0.03 0.01 0.01 0.03 0.06 46 6 0.01 0.00 0.03 0.00 0.00 -0.01 -0.03 0.01 -0.07 47 6 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 0.02 -0.03 48 1 0.06 0.00 0.05 -0.01 0.00 -0.02 -0.08 0.03 -0.15 49 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 6 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 -0.01 0.03 51 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 52 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 -0.01 0.05 -0.04 0.00 0.00 0.01 0.00 -0.02 0.04 54 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 1 -0.07 0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.03 56 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 0.00 -0.03 57 1 0.04 0.02 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 58 1 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.02 59 1 0.04 -0.03 0.06 0.00 0.00 -0.01 -0.03 0.00 -0.07 60 6 0.03 -0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.03 61 6 0.00 0.00 0.02 0.02 0.01 0.00 -0.03 -0.02 -0.01 62 6 0.03 0.06 -0.01 0.03 0.09 -0.03 0.01 0.09 0.02 63 1 -0.05 0.08 -0.03 0.25 0.05 -0.29 -0.17 0.13 0.06 64 1 0.07 0.12 -0.03 -0.08 -0.11 0.11 0.11 0.25 -0.03 65 1 0.07 0.03 0.00 -0.03 0.41 0.04 0.10 -0.04 0.03 66 6 0.03 0.05 0.02 0.04 0.09 0.04 0.02 -0.04 0.03 67 1 0.09 0.14 0.07 -0.09 -0.08 -0.11 0.02 -0.04 0.06 68 1 -0.09 0.07 0.03 0.29 0.01 0.25 0.00 -0.03 -0.02 69 1 0.09 -0.02 -0.02 -0.03 0.41 0.05 0.03 -0.09 0.02 70 6 0.00 0.02 0.01 0.06 -0.03 0.02 -0.07 0.01 -0.03 71 1 0.02 -0.23 0.01 0.09 -0.02 -0.01 -0.11 -0.04 0.01 72 1 -0.20 0.13 -0.07 0.08 -0.04 0.02 -0.13 0.04 -0.06 73 1 0.19 0.17 0.12 0.04 -0.05 0.06 -0.03 0.05 -0.06 74 6 0.02 -0.02 0.00 0.05 -0.03 -0.03 -0.08 0.03 0.04 75 1 0.18 -0.10 -0.14 -0.06 0.03 0.10 -0.19 0.09 0.12 76 1 0.01 0.20 0.03 0.13 -0.26 -0.02 -0.12 -0.08 0.00 77 1 -0.11 -0.16 0.09 0.15 0.09 -0.20 0.02 0.12 0.04 78 6 -0.03 -0.09 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.01 79 1 -0.02 -0.16 -0.02 -0.02 -0.08 -0.01 -0.02 -0.05 0.00 80 1 -0.01 -0.11 -0.01 -0.01 -0.04 -0.01 0.00 -0.07 -0.01 81 1 -0.10 -0.08 0.05 -0.06 -0.03 0.03 -0.05 -0.03 0.00 82 6 0.00 0.00 -0.02 -0.02 0.02 0.01 0.06 -0.06 -0.01 83 1 -0.04 0.01 -0.25 -0.03 0.00 0.10 0.13 -0.01 0.08 84 1 0.17 -0.10 0.04 -0.09 0.08 -0.01 -0.01 -0.06 -0.04 85 1 -0.14 0.10 0.10 0.03 0.01 -0.04 0.13 -0.15 -0.06 86 1 -0.05 -0.06 0.03 0.01 -0.01 0.01 0.04 -0.03 0.02 87 1 0.00 -0.06 -0.02 0.00 0.00 -0.01 -0.06 0.04 -0.11 37 38 39 A A A Frequencies -- 300.1832 306.4531 313.0097 Red. masses -- 1.5177 2.4797 2.3693 Frc consts -- 0.0806 0.1372 0.1368 IR Inten -- 4.4925 12.7106 4.7721 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 -0.03 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.04 0.00 0.04 0.03 -0.04 0.04 0.02 0.06 0.12 4 8 0.00 -0.01 0.05 0.00 -0.02 0.12 0.03 0.01 0.05 5 7 0.00 0.00 0.00 0.02 0.02 -0.04 -0.01 0.00 0.06 6 7 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.01 -0.01 0.01 7 6 0.03 -0.01 0.00 0.02 -0.03 0.01 0.00 0.03 -0.02 8 6 0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.01 0.02 -0.05 9 6 0.03 -0.03 0.01 -0.04 0.03 0.00 0.04 -0.01 0.04 10 1 0.04 -0.03 0.02 -0.08 0.04 -0.01 0.08 -0.02 0.10 11 6 0.03 -0.04 0.01 0.00 0.08 0.01 0.02 -0.04 0.05 12 6 0.03 -0.04 -0.02 0.04 0.06 -0.01 -0.04 -0.04 -0.06 13 1 0.02 -0.04 -0.03 0.08 0.09 -0.01 -0.06 -0.05 -0.08 14 6 0.03 -0.02 -0.02 0.05 0.00 -0.02 -0.04 0.00 -0.06 15 6 0.01 -0.02 0.00 0.03 0.00 -0.04 -0.01 0.00 0.06 16 1 0.00 -0.03 0.01 0.02 -0.01 -0.05 0.03 -0.01 0.14 17 6 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 0.08 18 1 -0.02 0.01 0.02 -0.06 0.01 0.03 -0.01 0.02 0.09 19 6 0.00 0.02 0.00 -0.01 0.03 -0.03 0.00 0.02 0.00 20 1 -0.02 0.02 -0.01 -0.06 0.02 -0.08 -0.05 0.04 -0.05 21 1 0.01 0.03 -0.01 0.05 0.08 -0.06 0.06 -0.03 -0.04 22 6 0.00 0.02 0.01 0.03 0.01 0.04 -0.04 0.04 -0.02 23 1 0.01 0.02 0.00 0.11 -0.07 0.01 -0.11 0.09 0.01 24 1 0.00 0.03 0.02 0.05 0.03 0.14 -0.05 0.02 -0.11 25 6 0.00 0.02 0.00 -0.04 0.00 -0.03 0.02 0.05 0.04 26 1 0.00 0.02 -0.01 -0.07 0.04 -0.13 0.08 0.00 0.15 27 1 -0.01 0.02 0.00 -0.09 -0.10 -0.01 0.05 0.19 0.03 28 6 -0.01 0.02 -0.01 0.00 0.04 0.01 -0.02 0.00 -0.06 29 1 -0.02 0.00 -0.02 -0.01 0.02 0.00 -0.11 -0.04 -0.15 30 1 0.01 0.03 -0.01 0.00 0.10 0.01 0.10 0.02 -0.12 31 6 0.00 0.01 0.02 0.02 0.02 0.05 -0.03 -0.02 0.04 32 1 -0.01 0.00 0.02 0.04 0.00 0.04 -0.09 -0.06 0.07 33 6 0.00 -0.01 0.00 -0.02 -0.02 0.03 -0.01 0.01 -0.02 34 1 0.00 -0.01 0.00 -0.01 -0.02 0.05 -0.02 0.01 -0.02 35 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.05 0.01 0.02 -0.02 36 6 -0.01 -0.02 -0.01 -0.03 0.00 -0.05 0.02 0.01 0.01 37 1 0.00 -0.02 -0.02 -0.05 0.00 -0.07 0.03 0.01 0.03 38 6 0.00 -0.02 0.01 -0.01 0.01 0.06 0.02 0.00 0.02 39 6 0.00 -0.02 0.00 0.01 0.01 0.04 0.02 0.00 -0.02 40 1 0.00 -0.02 0.01 0.02 0.01 0.08 0.02 0.00 -0.04 41 6 0.00 -0.01 -0.01 0.01 0.00 -0.05 0.01 0.00 -0.02 42 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.03 0.01 0.00 43 8 -0.01 0.02 -0.01 -0.03 0.02 -0.02 0.02 -0.01 -0.05 44 1 0.00 -0.02 0.03 -0.01 0.03 0.12 0.02 0.00 0.06 45 1 0.03 -0.03 0.02 -0.01 0.12 0.02 0.04 -0.06 0.13 46 6 -0.01 0.00 -0.01 -0.03 0.01 -0.05 -0.01 0.00 0.00 47 6 0.00 0.02 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 48 1 -0.02 0.00 -0.02 -0.07 0.02 -0.09 -0.02 0.00 0.01 49 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 0.00 0.00 51 6 0.01 0.00 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 52 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 53 1 0.00 -0.01 0.01 0.01 -0.02 0.03 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 55 1 0.01 0.00 0.01 0.02 -0.01 0.03 0.00 0.00 0.01 56 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.00 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 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 59 1 -0.01 0.00 -0.02 -0.03 0.01 -0.06 0.00 0.00 -0.01 60 6 0.00 0.00 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.01 61 6 -0.01 0.00 -0.01 -0.02 -0.03 0.00 -0.02 0.00 -0.03 62 6 0.02 0.02 -0.03 0.03 -0.02 -0.05 -0.01 -0.03 0.00 63 1 0.15 -0.01 -0.15 0.00 -0.02 -0.01 0.04 -0.04 0.00 64 1 -0.05 -0.10 0.04 0.04 0.01 -0.10 -0.04 -0.07 0.03 65 1 -0.02 0.19 0.01 0.06 -0.08 -0.05 -0.05 0.01 0.00 66 6 0.02 0.05 0.02 0.03 0.09 0.00 -0.01 -0.02 -0.01 67 1 -0.05 -0.03 -0.07 0.18 0.29 0.14 -0.01 -0.02 0.01 68 1 0.15 0.01 0.14 -0.23 0.16 -0.02 -0.01 -0.02 -0.05 69 1 -0.02 0.24 0.02 0.18 -0.11 -0.08 -0.01 -0.05 -0.01 70 6 -0.06 0.03 -0.03 -0.04 0.02 0.00 0.01 -0.07 -0.03 71 1 -0.14 0.35 0.02 -0.02 -0.20 0.01 0.02 -0.05 -0.04 72 1 0.15 -0.08 0.08 -0.21 0.11 -0.07 0.06 -0.10 -0.04 73 1 -0.27 -0.12 -0.22 0.14 0.15 0.06 -0.03 -0.12 0.01 74 6 -0.07 0.06 0.04 -0.03 0.00 0.01 -0.05 0.04 -0.01 75 1 0.11 -0.04 -0.16 -0.14 0.06 0.11 -0.34 0.19 0.23 76 1 -0.19 0.41 0.03 0.00 -0.17 -0.01 -0.02 -0.34 -0.05 77 1 -0.22 -0.13 0.31 0.08 0.11 -0.07 0.19 0.30 -0.18 78 6 -0.01 -0.01 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.01 79 1 -0.01 -0.03 -0.01 -0.02 -0.14 -0.04 -0.03 -0.06 -0.03 80 1 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.02 0.04 -0.02 81 1 -0.02 -0.01 0.01 -0.05 -0.05 0.09 0.00 -0.02 0.07 82 6 0.00 -0.01 0.00 0.08 -0.08 -0.02 -0.04 0.02 0.01 83 1 0.01 0.00 -0.03 0.16 -0.01 0.04 -0.03 -0.01 0.16 84 1 0.03 -0.02 0.01 0.04 -0.11 -0.04 -0.15 0.10 -0.03 85 1 -0.02 -0.01 0.01 0.14 -0.16 -0.06 0.04 -0.04 -0.06 86 1 0.01 0.02 -0.02 0.02 0.05 -0.04 -0.01 0.05 -0.04 87 1 -0.02 0.03 -0.01 -0.03 0.06 -0.01 -0.02 0.04 0.00 40 41 42 A A A Frequencies -- 328.0838 332.0254 339.5184 Red. masses -- 2.3288 3.4089 2.8389 Frc consts -- 0.1477 0.2214 0.1928 IR Inten -- 0.8854 17.0106 15.8272 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.02 -0.01 0.00 -0.03 0.02 -0.02 0.07 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 0.01 0.05 0.03 -0.07 -0.09 0.03 0.03 -0.04 4 8 -0.02 -0.02 0.00 0.08 0.02 0.03 -0.02 0.05 0.03 5 7 0.04 -0.02 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 6 7 0.02 0.01 -0.01 -0.04 -0.03 0.03 -0.02 0.00 -0.04 7 6 -0.04 0.00 0.03 0.03 -0.01 -0.01 0.04 0.01 -0.01 8 6 -0.03 -0.02 0.01 0.02 0.02 0.01 0.04 0.01 0.00 9 6 -0.05 0.00 -0.04 0.00 0.01 -0.07 0.05 -0.01 0.00 10 1 -0.08 0.00 -0.11 -0.02 0.02 -0.13 0.08 -0.01 0.01 11 6 -0.03 0.01 0.03 0.02 0.01 -0.01 0.03 -0.03 -0.02 12 6 -0.03 0.02 0.05 0.05 0.01 0.05 0.03 -0.03 -0.02 13 1 -0.02 0.02 0.09 0.08 0.02 0.11 0.02 -0.04 -0.03 14 6 -0.04 0.01 0.00 0.03 0.00 0.00 0.03 -0.01 0.01 15 6 -0.01 0.00 -0.07 -0.04 0.00 -0.07 0.00 -0.02 0.01 16 1 -0.03 0.03 -0.15 -0.11 0.00 -0.17 0.00 -0.02 0.02 17 6 0.06 -0.01 0.02 -0.06 0.01 0.01 0.00 -0.02 -0.03 18 1 0.09 -0.03 0.00 -0.04 0.01 0.00 0.04 -0.01 -0.06 19 6 0.04 -0.04 0.04 -0.05 0.05 0.05 -0.02 -0.05 0.03 20 1 0.10 -0.03 0.11 0.00 0.07 0.11 0.07 -0.04 0.12 21 1 -0.03 -0.14 0.08 -0.12 0.03 0.09 -0.12 -0.09 0.09 22 6 -0.07 0.02 -0.06 -0.02 0.06 -0.02 -0.01 -0.05 -0.04 23 1 -0.21 0.16 0.00 -0.09 0.12 0.00 -0.07 0.00 -0.02 24 1 -0.12 -0.05 -0.23 -0.01 0.07 -0.11 0.00 -0.05 -0.11 25 6 0.04 0.08 0.07 0.04 0.02 0.03 0.05 -0.05 0.02 26 1 0.09 0.01 0.28 0.11 -0.03 0.11 0.07 -0.08 0.11 27 1 0.11 0.30 0.05 0.07 0.13 0.02 0.10 0.04 0.01 28 6 0.01 0.03 -0.08 -0.03 -0.05 -0.03 0.02 -0.07 -0.02 29 1 -0.08 0.03 -0.16 -0.05 -0.07 -0.06 0.02 -0.06 -0.01 30 1 0.12 0.02 -0.14 0.02 -0.09 -0.05 0.02 -0.13 -0.02 31 6 0.01 0.01 -0.02 -0.06 -0.03 0.00 -0.02 -0.02 -0.06 32 1 -0.02 -0.03 -0.01 -0.06 -0.06 0.00 -0.02 -0.01 -0.06 33 6 0.02 0.02 0.09 -0.04 -0.01 0.02 -0.01 0.00 0.09 34 1 0.03 0.01 0.18 -0.07 0.00 0.01 0.00 -0.01 0.19 35 6 0.00 0.00 0.03 0.02 0.03 0.00 -0.01 0.01 0.04 36 6 -0.01 -0.02 -0.07 0.01 0.09 -0.01 -0.02 0.01 -0.07 37 1 -0.01 -0.01 -0.16 -0.02 0.09 -0.02 -0.03 0.02 -0.16 38 6 -0.01 -0.02 -0.02 0.03 0.10 0.02 -0.02 0.01 -0.02 39 6 -0.01 -0.02 0.09 0.08 0.06 0.01 -0.01 0.00 0.09 40 1 -0.01 -0.03 0.18 0.11 0.09 0.03 0.00 -0.02 0.18 41 6 -0.03 0.01 0.00 0.09 0.00 -0.02 -0.01 -0.01 0.00 42 6 -0.02 0.00 0.00 0.08 0.01 0.00 -0.01 0.01 0.02 43 8 0.02 0.02 -0.02 -0.04 0.01 0.02 -0.01 0.01 0.02 44 1 -0.01 -0.03 -0.06 0.02 0.13 0.03 -0.02 0.01 -0.07 45 1 -0.03 0.01 0.05 0.02 0.02 -0.02 0.03 -0.04 -0.04 46 6 -0.01 0.00 -0.03 -0.04 0.01 -0.07 0.04 -0.02 0.08 47 6 0.01 0.01 0.00 0.01 0.04 -0.01 -0.01 -0.05 0.01 48 1 -0.04 0.01 -0.06 -0.09 0.02 -0.12 0.11 -0.03 0.17 49 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 50 6 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.01 -0.04 51 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 -0.03 52 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 53 1 0.00 0.00 0.02 0.01 -0.02 0.05 -0.01 0.01 -0.06 54 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 55 1 0.00 0.00 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.04 56 6 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.02 0.00 0.04 57 1 -0.01 0.00 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.01 58 1 0.00 0.00 0.02 0.01 0.01 0.03 0.00 0.00 -0.05 59 1 -0.01 0.00 -0.03 -0.03 0.01 -0.08 0.04 0.00 0.10 60 6 -0.02 0.02 -0.02 0.03 -0.03 -0.01 0.02 -0.02 -0.03 61 6 0.00 -0.02 0.00 0.02 0.04 0.02 -0.01 0.01 0.00 62 6 0.01 -0.04 -0.03 -0.05 -0.10 0.06 0.07 -0.06 -0.06 63 1 0.07 -0.06 -0.02 0.09 -0.13 0.07 0.14 -0.08 -0.07 64 1 -0.03 -0.08 -0.07 -0.13 -0.23 0.19 0.02 -0.12 -0.11 65 1 0.02 -0.04 -0.03 -0.21 0.00 0.00 0.10 -0.04 -0.03 66 6 -0.01 0.07 0.00 -0.07 -0.04 -0.07 0.04 0.08 0.02 67 1 0.03 0.12 0.01 -0.11 -0.08 -0.18 0.12 0.20 0.08 68 1 -0.06 0.07 0.05 -0.02 -0.05 -0.10 -0.10 0.11 0.08 69 1 0.03 0.06 -0.02 -0.19 -0.03 0.02 0.13 0.03 -0.04 70 6 0.04 0.01 0.03 0.00 0.06 0.02 -0.07 0.00 -0.03 71 1 0.08 0.04 -0.01 -0.03 0.06 0.04 -0.12 -0.10 0.03 72 1 0.06 0.00 0.08 -0.03 0.07 0.01 -0.16 0.05 -0.11 73 1 0.04 0.01 0.04 0.01 0.07 -0.02 0.00 0.06 -0.03 74 6 0.05 -0.05 -0.04 0.03 -0.01 0.02 -0.06 0.03 0.05 75 1 0.18 -0.11 -0.16 0.09 -0.04 0.03 -0.21 0.11 0.20 76 1 0.08 0.11 0.00 0.03 0.01 0.03 -0.10 -0.16 0.00 77 1 -0.07 -0.16 -0.01 -0.01 -0.06 0.01 0.07 0.17 0.01 78 6 0.00 0.05 -0.02 -0.04 -0.14 -0.02 -0.02 -0.08 -0.05 79 1 0.04 0.13 0.03 -0.01 -0.17 -0.01 0.02 -0.04 -0.02 80 1 -0.04 0.00 0.02 -0.04 -0.22 -0.01 -0.04 -0.22 -0.03 81 1 0.02 0.05 -0.11 -0.14 -0.11 -0.03 -0.11 -0.05 -0.16 82 6 0.04 -0.04 0.01 -0.03 0.07 0.01 -0.04 0.02 0.00 83 1 0.07 -0.02 0.07 -0.08 0.03 0.00 -0.06 0.01 -0.04 84 1 0.00 -0.02 0.00 -0.05 0.09 0.00 -0.02 0.01 0.00 85 1 0.07 -0.10 -0.01 -0.04 0.12 0.00 -0.06 0.06 0.01 86 1 0.02 0.02 0.00 0.05 0.05 -0.02 -0.07 -0.07 0.03 87 1 -0.01 0.03 0.00 -0.01 0.06 0.02 0.01 -0.08 -0.03 43 44 45 A A A Frequencies -- 346.9687 349.5699 351.1221 Red. masses -- 2.5518 2.8376 2.4426 Frc consts -- 0.1810 0.2043 0.1774 IR Inten -- 0.9239 13.4005 4.7400 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.01 0.01 0.00 0.05 -0.03 0.04 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 -0.01 0.01 0.06 -0.03 0.08 0.02 -0.03 0.02 0.03 4 8 0.02 0.03 -0.01 -0.01 0.02 0.02 0.00 -0.04 0.00 5 7 -0.02 0.02 -0.01 0.03 -0.01 0.03 0.03 -0.02 0.00 6 7 -0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.01 0.05 -0.08 7 6 -0.02 -0.01 0.01 -0.03 0.03 -0.03 -0.03 -0.01 0.00 8 6 -0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.01 9 6 -0.02 0.05 0.11 -0.01 0.01 -0.06 0.00 -0.05 0.02 10 1 -0.04 0.06 0.22 -0.02 0.01 -0.12 0.02 -0.05 0.04 11 6 -0.03 0.09 0.00 0.00 0.01 0.05 -0.02 -0.07 0.00 12 6 -0.03 0.08 -0.09 -0.03 0.01 0.05 -0.04 -0.06 0.00 13 1 -0.03 0.09 -0.18 -0.02 0.01 0.11 -0.06 -0.07 0.00 14 6 0.00 0.02 0.01 -0.05 0.02 -0.06 -0.03 -0.02 0.02 15 6 0.03 0.02 0.08 -0.01 0.00 -0.03 0.03 -0.02 0.03 16 1 0.08 0.01 0.18 0.00 0.01 -0.04 0.06 0.00 0.07 17 6 -0.01 0.01 -0.06 0.04 -0.03 0.09 0.04 -0.01 -0.03 18 1 0.02 0.03 -0.07 -0.02 -0.02 0.12 0.05 -0.01 -0.03 19 6 -0.02 0.01 0.02 0.03 -0.06 -0.05 0.05 -0.02 -0.04 20 1 0.03 -0.01 0.06 -0.08 -0.04 -0.16 0.02 -0.03 -0.07 21 1 -0.09 0.03 0.05 0.18 -0.08 -0.13 0.09 0.01 -0.06 22 6 0.00 0.00 0.01 0.02 -0.07 -0.01 0.05 -0.03 0.01 23 1 0.01 -0.01 0.01 0.03 -0.12 -0.01 0.13 -0.09 -0.02 24 1 0.01 0.02 0.01 0.02 -0.07 0.03 0.04 -0.03 0.13 25 6 0.00 -0.04 0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.04 26 1 0.00 -0.03 -0.03 -0.04 -0.01 -0.02 -0.09 0.06 -0.13 27 1 0.00 -0.07 0.00 -0.01 -0.05 -0.01 -0.05 -0.11 -0.04 28 6 -0.01 -0.04 0.03 0.04 0.01 -0.02 0.02 0.06 0.06 29 1 0.05 0.00 0.10 -0.03 -0.03 -0.10 0.10 0.08 0.14 30 1 -0.08 -0.10 0.07 0.11 0.08 -0.06 -0.10 0.06 0.12 31 6 -0.01 -0.01 -0.06 0.01 0.01 0.08 0.03 0.05 -0.03 32 1 0.03 0.00 -0.08 -0.07 0.02 0.12 0.03 0.11 -0.02 33 6 -0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.03 0.03 34 1 -0.03 0.00 -0.01 0.00 0.01 0.03 0.03 0.02 0.11 35 6 0.02 0.02 0.04 -0.03 0.01 -0.04 -0.03 0.00 0.03 36 6 0.02 0.04 -0.01 -0.05 0.05 0.04 -0.06 0.04 -0.01 37 1 0.01 0.05 -0.05 -0.07 0.06 0.10 -0.08 0.05 -0.03 38 6 0.02 0.04 -0.02 -0.03 0.07 0.02 -0.04 0.06 -0.02 39 6 0.03 0.02 0.03 -0.01 0.06 -0.04 0.00 0.04 0.03 40 1 0.04 0.03 0.05 0.01 0.07 -0.07 0.02 0.05 0.08 41 6 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.03 0.02 0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.00 43 8 0.02 0.04 -0.01 -0.01 -0.04 -0.01 0.02 0.00 0.01 44 1 0.01 0.04 -0.06 -0.04 0.09 0.07 -0.05 0.09 -0.04 45 1 -0.04 0.11 -0.02 0.02 -0.01 0.11 -0.02 -0.08 0.00 46 6 0.01 0.00 0.02 0.03 -0.01 0.06 -0.05 0.02 -0.11 47 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.04 0.04 0.02 48 1 0.03 -0.01 0.05 0.07 -0.03 0.12 -0.13 0.05 -0.23 49 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 50 6 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.05 51 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.03 52 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 53 1 -0.01 0.00 -0.04 0.00 0.01 -0.03 0.01 -0.01 0.08 54 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.04 55 1 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.05 56 6 0.01 0.00 0.02 0.01 0.00 0.02 -0.03 -0.01 -0.05 57 1 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.01 -0.01 0.08 59 1 0.01 0.00 0.04 0.02 0.00 0.05 -0.05 0.00 -0.12 60 6 0.01 -0.01 0.00 0.03 -0.03 0.01 0.00 -0.01 -0.01 61 6 -0.01 -0.04 -0.03 0.00 -0.02 0.01 -0.01 0.00 0.00 62 6 -0.02 -0.07 0.02 0.01 0.01 0.02 0.01 -0.05 -0.01 63 1 0.11 -0.10 0.00 0.02 0.02 -0.04 0.12 -0.07 -0.05 64 1 -0.08 -0.18 0.08 0.00 0.00 0.07 -0.05 -0.14 0.00 65 1 -0.10 0.02 0.00 -0.02 0.08 0.02 -0.02 0.04 0.00 66 6 -0.04 -0.01 -0.03 0.03 -0.06 0.00 0.00 0.01 0.01 67 1 -0.07 -0.04 -0.11 -0.01 -0.11 -0.03 0.01 0.02 0.02 68 1 0.02 -0.02 -0.01 0.09 -0.07 0.00 -0.01 0.01 0.02 69 1 -0.11 0.06 0.02 0.00 -0.01 0.02 0.02 0.01 -0.01 70 6 0.06 -0.09 0.00 -0.02 0.04 0.00 0.03 -0.01 0.02 71 1 0.11 0.07 -0.06 -0.04 0.06 0.02 0.07 0.04 -0.02 72 1 0.22 -0.17 0.07 -0.06 0.06 0.04 0.07 -0.03 0.06 73 1 -0.06 -0.20 0.01 0.00 0.07 -0.05 0.01 -0.03 0.04 74 6 0.01 0.02 -0.06 0.01 -0.10 0.01 0.01 0.04 -0.03 75 1 0.07 -0.01 -0.20 0.18 -0.19 -0.05 -0.09 0.09 0.00 76 1 0.02 0.18 -0.03 -0.03 0.05 0.01 0.06 -0.06 -0.02 77 1 -0.04 -0.05 0.02 -0.14 -0.25 0.06 0.09 0.13 -0.10 78 6 -0.02 -0.06 -0.02 -0.03 -0.14 0.01 -0.04 -0.07 -0.01 79 1 0.05 0.02 0.04 0.06 -0.15 0.06 0.11 0.05 0.11 80 1 -0.06 -0.19 0.02 -0.07 -0.26 0.06 -0.15 -0.31 0.09 81 1 -0.08 -0.03 -0.16 -0.15 -0.10 -0.06 -0.14 -0.02 -0.27 82 6 0.09 -0.10 -0.05 0.06 -0.05 0.04 -0.06 0.03 0.01 83 1 0.19 -0.03 0.13 0.14 -0.01 0.27 -0.13 -0.01 -0.16 84 1 -0.05 -0.10 -0.11 -0.09 0.03 -0.01 0.08 0.00 0.07 85 1 0.23 -0.22 -0.17 0.19 -0.21 -0.07 -0.19 0.12 0.12 86 1 -0.03 -0.02 0.00 -0.05 -0.02 0.00 0.12 0.05 0.01 87 1 -0.02 -0.01 -0.04 0.01 -0.05 0.01 0.01 0.07 0.06 46 47 48 A A A Frequencies -- 363.3275 368.4992 369.2589 Red. masses -- 1.2948 1.4731 2.4027 Frc consts -- 0.1007 0.1179 0.1930 IR Inten -- 1.0883 5.9378 10.1167 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.02 0.00 0.00 0.02 0.03 0.01 -0.03 0.05 4 8 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 5 7 -0.01 0.00 -0.01 -0.02 0.01 -0.03 0.04 -0.02 0.01 6 7 0.00 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 0.02 7 6 0.01 -0.01 0.01 -0.01 0.00 -0.05 0.01 -0.04 0.07 8 6 0.00 -0.01 0.00 -0.01 -0.01 -0.05 -0.03 -0.03 0.02 9 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.05 -0.02 -0.02 10 1 -0.02 0.01 -0.01 -0.02 0.03 0.02 -0.07 -0.02 -0.06 11 6 0.00 0.02 0.00 0.00 0.04 0.01 -0.03 -0.01 0.01 12 6 0.02 0.01 0.00 0.01 0.04 0.01 0.01 -0.01 0.02 13 1 0.03 0.02 0.00 0.04 0.05 0.05 0.01 0.00 0.00 14 6 0.02 -0.01 0.00 0.00 0.01 -0.04 0.02 -0.03 0.04 15 6 0.00 -0.01 -0.01 0.01 0.00 0.03 0.00 -0.03 -0.08 16 1 -0.02 -0.01 -0.03 0.05 -0.01 0.12 -0.06 -0.01 -0.23 17 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 18 1 -0.02 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.01 0.00 19 6 -0.01 0.01 0.01 -0.02 -0.01 0.02 0.03 -0.01 -0.01 20 1 -0.01 0.02 0.02 0.00 0.00 0.04 0.02 -0.01 -0.02 21 1 -0.03 0.01 0.02 -0.04 -0.03 0.03 0.04 0.00 -0.02 22 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 23 1 -0.02 0.03 0.00 -0.04 0.01 0.00 0.02 0.00 -0.01 24 1 0.00 0.02 -0.03 0.00 0.00 -0.05 -0.01 -0.02 0.02 25 6 0.01 0.00 0.01 0.02 -0.02 0.01 -0.01 0.05 -0.01 26 1 0.03 -0.01 0.03 0.03 -0.04 0.04 -0.03 0.05 0.00 27 1 0.01 0.03 0.01 0.03 0.01 0.01 -0.01 0.04 -0.01 28 6 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.01 0.06 0.00 29 1 -0.02 -0.02 -0.03 -0.02 -0.04 -0.04 0.01 0.06 -0.01 30 1 0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.02 0.09 0.00 31 6 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.03 0.03 0.01 32 1 -0.01 -0.03 0.01 -0.02 -0.03 0.00 0.04 0.03 0.01 33 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 34 1 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.01 35 6 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 36 6 0.02 -0.01 0.03 0.01 0.01 0.00 -0.02 0.03 0.00 37 1 0.05 -0.02 0.10 0.02 0.00 0.00 -0.03 0.04 0.00 38 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 39 6 -0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 0.03 0.00 40 1 -0.02 -0.02 -0.05 -0.01 -0.01 0.00 0.01 0.04 0.00 41 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 0.00 43 8 0.00 0.01 -0.01 0.02 -0.03 0.00 -0.05 0.08 -0.01 44 1 0.02 -0.05 0.05 0.01 -0.01 0.01 -0.01 0.05 0.03 45 1 0.00 0.03 0.00 0.01 0.05 0.06 -0.04 0.02 -0.01 46 6 0.01 0.00 0.02 -0.01 0.01 -0.03 0.04 -0.02 0.11 47 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.07 -0.05 -0.06 48 1 0.02 -0.01 0.03 -0.04 0.01 -0.06 0.14 -0.05 0.24 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.04 50 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.07 51 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 53 1 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 0.00 -0.13 54 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.02 -0.06 55 1 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.04 56 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.04 0.01 0.06 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.13 59 1 0.01 0.00 0.02 -0.02 0.00 -0.04 0.05 0.01 0.14 60 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 61 6 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 62 6 -0.01 0.02 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 63 1 0.04 0.01 -0.07 -0.01 0.01 -0.01 -0.01 0.00 0.00 64 1 -0.04 -0.03 0.06 0.01 0.02 -0.02 -0.01 -0.01 0.02 65 1 -0.04 0.11 0.02 0.02 0.00 0.00 -0.02 0.00 0.00 66 6 0.04 -0.02 0.02 0.01 -0.02 0.00 0.00 -0.03 -0.01 67 1 0.08 0.02 0.12 -0.02 -0.07 -0.01 -0.05 -0.11 -0.05 68 1 -0.03 0.00 -0.03 0.07 -0.04 0.01 0.10 -0.06 -0.01 69 1 0.11 -0.11 -0.03 0.00 0.03 0.01 -0.04 0.04 0.01 70 6 0.00 0.01 0.01 0.02 0.02 0.01 0.05 -0.02 0.03 71 1 0.02 0.00 0.00 0.03 0.16 -0.01 0.12 0.07 -0.03 72 1 -0.01 0.02 0.02 0.10 -0.02 0.10 0.14 -0.06 0.11 73 1 0.02 0.02 0.01 -0.05 -0.03 -0.06 0.00 -0.07 0.06 74 6 0.00 0.02 -0.01 -0.02 -0.04 0.00 0.02 0.08 -0.05 75 1 -0.03 0.03 -0.01 -0.07 -0.01 0.08 -0.10 0.14 -0.09 76 1 0.02 -0.01 0.00 -0.02 -0.14 -0.01 0.10 0.03 -0.01 77 1 0.02 0.04 -0.02 0.02 0.01 -0.05 0.11 0.19 -0.10 78 6 0.01 0.02 0.05 0.00 -0.01 0.00 -0.02 -0.05 0.01 79 1 0.34 0.32 0.34 -0.06 -0.08 -0.05 -0.08 -0.18 -0.07 80 1 -0.27 -0.33 0.32 0.04 0.06 -0.04 0.04 0.03 -0.05 81 1 -0.02 0.08 -0.45 0.00 -0.02 0.11 -0.05 -0.06 0.16 82 6 0.00 0.00 0.00 0.05 -0.06 0.05 -0.04 -0.01 -0.02 83 1 -0.02 0.00 -0.08 0.00 -0.01 -0.42 -0.12 -0.02 -0.33 84 1 0.06 -0.03 0.03 0.50 -0.20 0.24 0.19 -0.11 0.07 85 1 -0.06 0.03 0.05 -0.30 0.02 0.38 -0.24 0.14 0.16 86 1 -0.02 -0.01 0.00 0.05 0.03 0.00 -0.17 -0.09 -0.01 87 1 -0.01 -0.01 -0.02 0.02 0.03 0.05 -0.07 -0.08 -0.17 49 50 51 A A A Frequencies -- 373.7583 383.6808 388.7091 Red. masses -- 2.6365 2.9724 2.5744 Frc consts -- 0.2170 0.2578 0.2292 IR Inten -- 4.5498 12.3793 5.5321 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.03 0.00 0.03 -0.01 -0.01 0.00 0.01 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.02 -0.02 0.04 -0.05 0.03 0.02 -0.01 0.04 4 8 -0.01 0.06 0.01 -0.01 0.07 -0.05 0.01 -0.02 0.02 5 7 -0.01 -0.02 -0.04 0.00 -0.02 0.03 0.00 0.00 0.00 6 7 0.00 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.04 7 6 0.02 -0.02 0.06 0.03 -0.05 -0.02 0.00 -0.03 -0.07 8 6 0.00 -0.01 0.06 -0.04 -0.03 -0.01 -0.03 -0.02 -0.06 9 6 -0.02 0.01 0.05 -0.06 0.00 0.00 -0.01 -0.03 0.01 10 1 -0.03 0.01 0.04 -0.08 0.01 -0.01 -0.01 -0.02 0.06 11 6 -0.03 0.02 -0.03 -0.02 0.02 0.04 0.01 -0.02 0.04 12 6 0.00 0.01 -0.01 0.03 0.00 -0.01 0.02 -0.03 -0.04 13 1 0.00 0.02 -0.08 0.08 0.04 0.00 0.03 -0.02 -0.01 14 6 0.03 -0.02 0.07 0.03 -0.05 -0.05 0.01 -0.04 -0.08 15 6 0.00 -0.02 -0.02 0.01 -0.05 0.00 0.05 -0.03 0.07 16 1 -0.02 -0.02 -0.06 0.00 -0.08 0.02 0.10 -0.06 0.20 17 6 -0.02 -0.02 0.00 -0.05 -0.01 0.04 -0.01 0.01 -0.07 18 1 -0.03 -0.05 0.01 -0.07 0.01 0.05 0.04 0.04 -0.09 19 6 -0.02 -0.03 0.03 -0.03 0.05 -0.01 -0.02 0.02 0.01 20 1 0.03 0.01 0.08 -0.08 0.08 -0.04 0.05 -0.01 0.07 21 1 -0.08 -0.06 0.06 0.01 0.07 -0.03 -0.09 0.04 0.06 22 6 0.01 -0.02 -0.03 0.03 0.03 0.00 0.00 0.01 0.01 23 1 -0.03 0.00 -0.02 0.07 0.00 -0.01 0.02 0.00 0.00 24 1 0.01 -0.02 -0.07 0.06 0.07 0.04 0.01 0.02 0.02 25 6 0.04 -0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 26 1 0.06 -0.03 0.09 0.06 -0.02 -0.05 0.01 0.00 -0.01 27 1 0.08 0.07 0.00 0.02 -0.03 -0.02 0.00 -0.01 0.00 28 6 0.02 -0.03 -0.03 -0.03 -0.05 0.02 -0.01 -0.01 0.02 29 1 -0.02 -0.06 -0.08 0.00 -0.08 0.05 0.06 0.02 0.10 30 1 0.07 -0.02 -0.06 -0.06 -0.06 0.04 -0.10 -0.07 0.07 31 6 -0.02 -0.01 0.02 -0.06 -0.02 0.03 -0.01 0.00 -0.08 32 1 -0.03 -0.02 0.02 -0.09 -0.02 0.04 0.04 0.02 -0.10 33 6 0.00 0.04 0.09 -0.02 0.06 -0.07 0.00 -0.01 0.10 34 1 0.01 0.04 0.26 -0.05 0.07 -0.19 0.02 -0.02 0.25 35 6 -0.01 0.04 -0.08 0.02 0.07 0.06 -0.01 -0.02 -0.03 36 6 0.00 0.02 -0.01 0.04 0.01 0.03 -0.01 -0.01 -0.04 37 1 0.04 0.01 0.04 0.10 0.00 0.01 -0.02 -0.01 -0.05 38 6 -0.02 -0.02 0.03 -0.02 -0.04 -0.03 0.01 -0.01 0.01 39 6 -0.04 -0.01 -0.01 -0.06 -0.03 0.00 0.02 -0.01 0.03 40 1 -0.05 -0.03 0.04 -0.09 -0.05 -0.06 0.04 -0.01 0.11 41 6 -0.04 0.00 -0.05 -0.05 0.01 0.08 0.01 0.00 -0.06 42 6 -0.02 0.04 -0.09 0.00 0.07 0.06 0.00 -0.02 -0.07 43 8 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.06 0.02 44 1 -0.01 -0.05 0.11 -0.01 -0.09 -0.11 0.01 0.01 0.06 45 1 -0.06 0.03 -0.12 -0.02 0.07 0.09 0.02 0.00 0.13 46 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 47 6 0.05 0.02 0.04 0.00 0.00 0.00 -0.03 -0.01 -0.02 48 1 -0.07 0.03 -0.14 0.00 0.00 0.01 0.02 -0.01 0.04 49 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 50 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 51 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 52 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 53 1 0.01 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 -0.06 54 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.03 55 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 0.00 0.02 56 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 57 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 58 1 0.01 -0.01 0.08 0.00 0.00 0.00 -0.01 0.01 -0.06 59 1 -0.03 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 0.03 60 6 -0.01 -0.02 0.00 -0.04 -0.01 0.03 0.01 0.00 -0.04 61 6 -0.01 -0.01 0.01 -0.04 0.00 0.00 -0.03 0.00 -0.02 62 6 0.00 0.07 -0.02 0.11 -0.06 -0.07 -0.08 0.06 0.02 63 1 -0.09 0.10 -0.09 0.15 -0.07 -0.07 -0.16 0.08 0.02 64 1 0.05 0.15 -0.01 0.08 -0.07 -0.27 -0.03 0.12 0.13 65 1 0.05 0.08 0.01 0.28 -0.10 0.01 -0.15 0.05 -0.03 66 6 0.09 -0.10 0.02 0.03 -0.02 0.07 0.03 -0.02 -0.04 67 1 0.02 -0.23 0.07 0.01 -0.05 0.10 0.01 -0.06 -0.03 68 1 0.24 -0.14 0.02 0.08 -0.04 0.13 0.07 -0.03 -0.07 69 1 0.12 -0.02 -0.02 0.07 0.06 0.02 0.03 -0.02 -0.05 70 6 0.01 -0.05 0.01 0.04 0.11 0.04 0.03 0.13 0.03 71 1 0.03 -0.09 0.00 0.13 0.05 -0.04 0.11 0.11 -0.04 72 1 0.02 -0.06 -0.02 -0.06 0.17 0.14 -0.07 0.20 0.16 73 1 0.00 -0.07 0.08 0.16 0.20 0.08 0.15 0.23 0.02 74 6 0.02 0.08 -0.03 0.03 0.00 -0.07 0.00 -0.04 -0.05 75 1 -0.01 0.10 -0.15 0.06 -0.01 -0.15 0.04 -0.06 -0.06 76 1 0.07 0.17 0.01 0.11 0.06 -0.02 0.03 -0.03 -0.03 77 1 0.04 0.10 0.01 -0.01 -0.03 -0.11 -0.04 -0.07 -0.09 78 6 -0.01 -0.06 0.07 -0.06 -0.02 -0.07 0.04 0.01 0.08 79 1 -0.05 -0.26 -0.01 -0.16 -0.01 -0.12 0.09 -0.10 0.08 80 1 0.02 0.10 0.03 0.04 -0.07 -0.14 -0.02 0.14 0.12 81 1 -0.03 -0.08 0.32 -0.11 0.00 -0.07 0.08 -0.02 0.21 82 6 -0.02 -0.01 -0.07 -0.05 0.01 0.05 -0.06 0.02 0.09 83 1 -0.01 -0.01 0.02 -0.05 -0.02 0.22 -0.06 -0.03 0.31 84 1 -0.17 -0.03 -0.15 -0.15 0.13 0.03 -0.15 0.21 0.08 85 1 0.09 0.03 -0.19 0.02 -0.06 -0.01 0.01 -0.10 0.04 86 1 0.09 0.04 0.01 0.00 0.01 -0.01 -0.04 -0.04 0.01 87 1 0.04 0.04 0.09 0.00 0.00 0.00 -0.04 -0.02 -0.07 52 53 54 A A A Frequencies -- 396.4634 401.1723 410.9422 Red. masses -- 4.0940 3.5099 2.9057 Frc consts -- 0.3791 0.3328 0.2891 IR Inten -- 32.3332 14.1797 8.6477 Atom AN X Y Z X Y Z X Y Z 1 25 0.12 0.00 -0.03 0.04 0.10 -0.03 0.01 0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.03 -0.04 0.02 0.05 0.01 -0.01 0.00 0.00 4 8 0.03 -0.04 0.03 0.00 -0.03 0.01 0.00 -0.01 -0.01 5 7 0.05 -0.01 0.18 0.01 0.00 0.01 -0.02 0.00 -0.05 6 7 -0.02 0.01 -0.11 -0.04 0.01 -0.04 0.01 0.01 0.05 7 6 -0.01 0.06 0.04 0.04 -0.03 0.01 0.00 0.00 -0.01 8 6 0.00 0.04 0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 9 6 0.00 0.03 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.01 10 1 0.02 0.02 -0.06 -0.06 0.00 -0.05 0.01 0.00 0.02 11 6 -0.03 0.01 0.00 -0.03 0.01 0.01 0.00 0.00 -0.01 12 6 -0.05 0.02 0.03 0.02 -0.01 0.02 0.00 0.00 0.00 13 1 -0.07 0.01 0.01 0.06 0.02 0.02 0.00 0.00 0.01 14 6 -0.04 0.04 0.05 0.02 -0.05 -0.01 0.00 0.00 0.00 15 6 -0.07 0.04 -0.05 0.01 -0.05 -0.03 0.01 0.00 0.01 16 1 -0.19 0.08 -0.32 -0.02 -0.07 -0.05 0.04 0.00 0.07 17 6 -0.06 0.03 0.01 -0.06 0.00 0.07 0.00 0.00 -0.01 18 1 -0.03 0.16 -0.01 -0.10 0.01 0.09 -0.01 -0.03 -0.01 19 6 -0.06 0.08 -0.03 -0.06 0.01 0.00 -0.01 -0.02 0.01 20 1 -0.10 0.09 -0.06 -0.10 0.05 -0.02 0.03 -0.01 0.05 21 1 -0.03 0.15 -0.05 -0.02 0.01 -0.02 -0.05 -0.03 0.04 22 6 0.02 0.04 0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 23 1 0.08 -0.04 0.02 0.01 -0.04 0.00 -0.02 0.00 -0.01 24 1 0.08 0.11 0.10 0.05 0.03 0.00 -0.01 -0.02 -0.03 25 6 0.00 -0.06 -0.01 0.02 -0.04 0.00 0.01 0.00 0.01 26 1 0.06 -0.06 -0.11 0.03 -0.04 -0.01 0.00 0.00 0.03 27 1 -0.03 -0.12 -0.01 0.02 -0.04 0.00 0.02 0.02 0.00 28 6 -0.07 -0.11 0.05 0.01 -0.04 -0.02 0.02 0.01 -0.02 29 1 0.05 -0.10 0.17 -0.04 -0.10 -0.08 -0.01 0.01 -0.05 30 1 -0.20 -0.20 0.12 0.07 -0.02 -0.05 0.06 0.02 -0.04 31 6 -0.09 -0.05 -0.05 -0.05 0.00 0.06 0.02 0.00 0.01 32 1 -0.11 -0.03 -0.04 -0.11 0.01 0.08 0.04 -0.01 0.00 33 6 -0.01 0.03 0.06 -0.02 -0.06 -0.02 0.01 0.01 -0.02 34 1 0.01 0.02 0.23 0.02 -0.08 0.00 0.01 0.01 -0.07 35 6 -0.01 0.01 0.00 -0.03 -0.08 0.01 0.00 0.00 0.00 36 6 -0.01 -0.02 -0.02 -0.03 -0.06 0.01 -0.01 0.00 0.01 37 1 0.01 -0.02 -0.04 -0.06 -0.06 0.01 -0.01 0.01 0.02 38 6 -0.01 -0.03 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 39 6 0.00 -0.03 0.02 0.05 -0.03 -0.01 -0.01 0.01 -0.01 40 1 0.01 -0.03 0.08 0.06 -0.01 -0.05 -0.01 0.01 -0.02 41 6 -0.01 0.00 -0.03 0.05 -0.04 0.02 0.00 0.00 0.01 42 6 0.02 0.00 -0.03 0.02 -0.08 0.03 -0.01 0.00 0.00 43 8 -0.08 0.04 0.02 -0.02 -0.06 0.01 0.01 -0.03 0.01 44 1 -0.01 -0.03 0.01 -0.01 0.03 -0.03 -0.01 0.01 0.01 45 1 -0.03 -0.02 -0.02 -0.03 0.04 0.01 0.00 0.00 -0.02 46 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.05 47 6 -0.04 -0.01 -0.03 0.01 0.00 0.01 0.02 0.01 -0.01 48 1 0.02 -0.02 0.06 0.00 0.00 0.00 0.02 -0.01 -0.02 49 6 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.03 50 6 0.00 0.00 -0.05 0.00 0.00 0.01 -0.06 0.03 -0.17 51 6 0.02 0.00 0.03 0.00 0.00 0.00 0.03 -0.01 0.21 52 6 0.02 0.00 0.03 0.00 0.00 0.00 0.06 0.00 0.21 53 1 -0.01 0.00 -0.09 0.01 0.00 0.02 -0.11 0.04 -0.39 54 6 0.00 0.01 -0.04 0.00 0.00 0.01 -0.06 0.00 -0.15 55 1 0.04 0.00 0.07 0.00 0.00 0.01 0.10 -0.04 0.51 56 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.04 57 1 0.02 0.00 0.07 0.00 0.00 0.01 0.14 0.00 0.44 58 1 -0.02 0.01 -0.09 0.00 0.00 0.02 -0.11 0.00 -0.32 59 1 0.01 0.01 0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.10 60 6 -0.03 0.01 -0.02 0.06 -0.01 0.00 0.00 0.00 0.01 61 6 0.00 0.01 -0.01 -0.05 -0.06 0.04 0.00 0.00 0.01 62 6 -0.02 0.01 -0.04 -0.04 0.02 0.07 0.01 0.00 0.00 63 1 -0.01 0.01 -0.06 -0.09 0.03 0.11 0.02 -0.01 -0.01 64 1 -0.02 0.01 -0.06 0.00 0.05 0.18 0.01 -0.01 -0.02 65 1 0.01 0.02 -0.02 -0.14 0.00 0.01 0.03 -0.01 0.01 66 6 0.04 -0.02 0.02 -0.10 0.10 -0.05 0.00 0.00 0.01 67 1 0.03 -0.04 0.09 -0.06 0.21 -0.21 0.00 0.00 0.01 68 1 0.06 -0.02 0.02 -0.21 0.12 -0.03 0.00 0.00 0.01 69 1 0.10 -0.01 -0.04 -0.21 0.07 0.04 0.00 0.00 0.01 70 6 0.00 -0.06 -0.02 0.01 0.02 0.09 -0.01 -0.01 0.00 71 1 -0.02 -0.04 -0.01 0.08 0.08 0.02 -0.02 -0.02 0.01 72 1 0.06 -0.10 -0.07 0.01 0.03 0.21 -0.02 0.00 -0.01 73 1 -0.07 -0.12 -0.01 0.03 0.04 0.10 0.00 0.00 0.01 74 6 -0.02 -0.04 0.02 0.04 0.10 -0.06 0.01 0.01 0.00 75 1 0.01 -0.06 0.07 -0.07 0.15 -0.23 0.01 0.01 -0.01 76 1 -0.07 -0.06 -0.01 0.19 0.13 0.02 0.02 0.02 0.01 77 1 -0.05 -0.07 0.03 0.12 0.18 -0.10 0.01 0.01 0.01 78 6 -0.01 0.04 0.04 0.09 0.05 -0.03 -0.01 0.00 -0.01 79 1 0.01 0.01 0.04 0.07 0.15 -0.02 -0.02 0.01 -0.01 80 1 -0.04 0.10 0.06 0.09 0.04 -0.03 0.00 -0.02 -0.01 81 1 0.03 0.02 0.08 0.16 0.03 -0.11 -0.02 0.00 -0.02 82 6 0.08 -0.04 -0.01 -0.06 -0.07 -0.05 0.00 0.00 -0.01 83 1 0.12 0.03 -0.15 -0.06 -0.07 -0.11 -0.01 0.00 -0.01 84 1 0.21 -0.12 0.04 -0.09 -0.15 -0.08 -0.03 -0.01 -0.03 85 1 -0.01 -0.06 0.08 -0.04 0.01 -0.08 0.01 0.02 -0.03 86 1 -0.05 -0.02 -0.01 0.02 0.02 -0.01 0.07 0.03 -0.04 87 1 -0.04 -0.01 -0.07 0.03 0.00 0.06 0.02 0.02 0.04 55 56 57 A A A Frequencies -- 424.2781 426.1803 433.0870 Red. masses -- 4.2754 2.7745 3.0334 Frc consts -- 0.4534 0.2969 0.3352 IR Inten -- 22.9056 2.0848 0.2292 Atom AN X Y Z X Y Z X Y Z 1 25 0.09 0.02 -0.02 0.02 0.00 -0.01 -0.04 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 0.04 -0.05 -0.01 0.04 0.01 0.02 -0.02 -0.05 4 8 0.00 -0.07 0.01 0.00 -0.02 -0.05 0.00 0.02 -0.03 5 7 -0.01 0.01 -0.09 -0.01 0.01 -0.02 0.01 0.00 0.04 6 7 0.06 0.02 0.21 0.02 -0.01 0.07 -0.02 -0.01 -0.03 7 6 -0.01 0.02 0.03 -0.02 0.01 -0.06 0.04 0.00 0.10 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.02 9 6 0.03 -0.02 0.09 0.00 0.00 -0.05 0.02 0.01 0.06 10 1 0.06 -0.03 0.15 0.00 -0.01 -0.05 0.02 0.01 0.04 11 6 -0.02 -0.04 -0.04 0.01 0.00 0.01 0.00 0.00 -0.03 12 6 -0.04 -0.03 -0.02 0.01 0.00 0.03 0.01 0.00 -0.03 13 1 -0.09 -0.05 -0.12 0.02 0.00 0.12 -0.02 -0.01 -0.16 14 6 0.00 0.01 0.12 -0.02 0.00 -0.08 0.04 0.00 0.12 15 6 0.03 0.00 0.02 0.02 0.00 0.03 -0.05 0.01 -0.07 16 1 0.05 0.03 0.01 0.07 -0.01 0.15 -0.14 0.03 -0.27 17 6 -0.05 0.02 -0.09 0.00 0.01 -0.01 0.01 -0.01 0.06 18 1 -0.06 0.00 -0.08 0.01 0.01 -0.01 -0.01 -0.02 0.08 19 6 -0.08 -0.01 0.05 0.00 0.01 0.00 0.02 -0.01 -0.02 20 1 0.09 -0.01 0.21 0.00 0.00 0.00 -0.05 0.00 -0.08 21 1 -0.28 -0.02 0.17 0.00 0.02 0.00 0.11 -0.02 -0.07 22 6 -0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 23 1 -0.06 0.00 0.00 -0.02 0.03 0.01 0.00 -0.01 0.00 24 1 0.01 0.01 -0.07 -0.01 0.01 -0.02 -0.01 -0.02 0.00 25 6 0.03 -0.02 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.01 26 1 0.01 -0.03 0.09 0.00 -0.01 -0.01 -0.02 0.02 -0.03 27 1 0.06 0.04 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.00 28 6 0.06 0.01 -0.04 0.00 -0.01 0.00 0.01 0.01 0.00 29 1 -0.02 0.02 -0.12 -0.01 0.01 0.01 -0.02 -0.01 -0.03 30 1 0.15 0.02 -0.09 0.00 -0.03 0.00 0.04 0.05 -0.01 31 6 0.05 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.04 32 1 0.19 -0.07 -0.06 0.03 -0.04 -0.01 -0.07 0.03 0.07 33 6 0.04 0.01 -0.06 0.01 0.00 -0.08 -0.01 -0.02 -0.05 34 1 0.05 0.00 -0.28 -0.01 0.01 -0.34 -0.03 -0.02 -0.16 35 6 -0.02 -0.03 -0.02 0.02 0.00 0.13 0.02 -0.01 0.11 36 6 -0.05 0.02 0.01 0.00 0.02 -0.03 0.01 0.00 -0.02 37 1 -0.09 0.02 0.03 -0.02 0.03 -0.18 0.00 0.00 -0.13 38 6 -0.02 0.05 0.03 0.00 0.02 -0.02 0.01 0.00 -0.03 39 6 -0.01 0.05 -0.03 0.00 0.01 0.06 0.02 -0.01 0.05 40 1 0.00 0.07 -0.09 -0.01 0.01 0.03 0.01 -0.01 0.03 41 6 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.01 0.02 42 6 -0.01 -0.03 0.02 0.01 0.00 0.10 0.01 -0.01 0.08 43 8 -0.15 -0.06 0.05 -0.04 -0.03 0.01 0.05 -0.03 -0.03 44 1 -0.03 0.07 0.06 -0.01 0.02 -0.13 0.00 0.01 -0.13 45 1 -0.05 -0.06 -0.15 0.03 -0.01 0.08 -0.03 0.00 -0.14 46 6 -0.05 0.01 0.00 -0.02 0.00 0.01 0.04 -0.01 -0.02 47 6 -0.08 0.01 -0.02 -0.03 0.00 0.00 0.06 0.00 0.01 48 1 -0.07 0.00 0.01 -0.02 0.00 0.02 0.06 -0.01 0.00 49 6 0.02 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.02 -0.02 50 6 0.03 -0.03 0.01 0.01 -0.01 0.00 -0.02 0.02 0.01 51 6 0.03 0.01 -0.04 0.01 0.00 -0.02 -0.02 -0.01 0.03 52 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.03 53 1 0.04 -0.03 0.04 0.02 -0.01 0.02 -0.02 0.02 0.01 54 6 0.03 0.03 0.01 0.01 0.01 0.00 -0.02 -0.02 0.01 55 1 0.05 0.02 -0.10 0.02 0.01 -0.03 -0.04 -0.01 0.07 56 6 0.03 0.03 0.01 0.01 0.01 0.00 -0.02 -0.02 -0.02 57 1 -0.04 -0.01 -0.07 -0.01 0.00 -0.02 0.03 0.01 0.06 58 1 0.04 0.04 0.03 0.01 0.01 0.01 -0.01 -0.03 0.02 59 1 0.02 0.04 0.04 0.01 0.01 0.01 -0.02 -0.03 -0.05 60 6 -0.03 0.01 0.01 -0.04 0.02 -0.10 0.00 0.00 -0.08 61 6 -0.03 -0.01 -0.07 0.00 -0.02 0.08 -0.03 -0.01 -0.10 62 6 0.01 -0.01 -0.02 -0.10 -0.02 -0.08 -0.09 -0.01 -0.03 63 1 0.04 -0.02 -0.02 -0.08 -0.02 -0.04 -0.09 -0.01 0.01 64 1 -0.01 -0.03 -0.08 -0.10 -0.03 -0.03 -0.08 -0.01 0.07 65 1 0.05 -0.02 0.00 -0.17 -0.03 -0.12 -0.19 0.00 -0.09 66 6 -0.01 -0.01 0.02 0.11 -0.01 -0.05 0.06 0.02 -0.06 67 1 -0.01 -0.03 0.05 0.11 -0.07 0.09 0.06 0.01 -0.01 68 1 0.01 -0.01 0.02 0.18 -0.03 -0.01 0.08 0.01 -0.02 69 1 0.01 -0.01 0.01 0.24 0.03 -0.16 0.12 0.05 -0.11 70 6 0.06 0.04 -0.03 -0.07 -0.03 0.06 0.07 0.05 -0.05 71 1 0.14 0.06 -0.11 -0.12 -0.05 0.11 0.17 0.07 -0.15 72 1 0.04 0.07 0.07 -0.08 -0.03 0.00 0.06 0.07 0.07 73 1 0.10 0.08 0.01 -0.07 -0.03 0.02 0.12 0.09 -0.01 74 6 -0.07 -0.03 -0.05 0.07 0.03 0.03 -0.11 -0.02 -0.06 75 1 -0.06 -0.04 -0.01 0.04 0.05 -0.07 -0.13 -0.01 0.03 76 1 -0.12 -0.05 -0.08 0.14 0.08 0.08 -0.18 -0.07 -0.10 77 1 -0.08 -0.04 -0.04 0.08 0.05 0.01 -0.08 0.00 -0.02 78 6 -0.04 0.01 -0.01 -0.03 -0.01 0.10 0.02 -0.01 0.07 79 1 -0.04 0.04 0.00 0.15 -0.16 0.16 0.14 -0.10 0.11 80 1 -0.03 -0.01 -0.01 -0.18 0.10 0.22 -0.09 0.07 0.15 81 1 -0.04 0.02 -0.04 -0.03 -0.02 0.22 0.03 -0.02 0.14 82 6 -0.01 -0.02 0.08 -0.01 -0.02 -0.07 0.00 -0.02 0.09 83 1 0.03 -0.01 0.20 -0.02 -0.01 -0.14 0.02 -0.02 0.18 84 1 0.02 0.12 0.12 -0.08 -0.16 -0.13 0.09 0.14 0.16 85 1 -0.02 -0.18 0.11 0.04 0.10 -0.14 -0.06 -0.19 0.18 86 1 -0.09 0.00 -0.01 -0.03 0.01 -0.01 0.09 0.04 -0.03 87 1 -0.04 -0.02 -0.01 -0.01 0.00 0.01 0.07 0.02 0.07 58 59 60 A A A Frequencies -- 454.3853 467.0418 470.9660 Red. masses -- 3.5714 3.3927 3.6280 Frc consts -- 0.4345 0.4360 0.4741 IR Inten -- 25.6733 59.5469 62.3780 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 0.00 -0.01 -0.02 0.02 0.02 0.03 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 0.06 -0.02 0.01 0.03 -0.04 0.00 0.01 -0.01 4 8 0.00 -0.01 0.02 0.03 -0.06 0.01 -0.09 0.09 0.00 5 7 0.06 0.08 0.11 -0.07 0.01 -0.08 0.01 -0.04 -0.01 6 7 0.03 -0.08 0.04 0.00 -0.04 -0.07 0.07 -0.03 0.12 7 6 -0.01 0.02 0.01 0.03 0.01 0.00 0.01 0.01 0.00 8 6 0.02 -0.01 0.01 0.03 0.01 0.01 0.00 0.01 0.00 9 6 0.03 -0.05 -0.03 0.04 0.02 0.02 0.00 0.01 0.00 10 1 0.04 -0.06 -0.07 0.05 0.02 0.02 0.01 0.01 0.01 11 6 0.06 -0.05 0.00 0.02 0.01 -0.04 -0.01 0.00 0.00 12 6 0.03 -0.04 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 13 1 -0.02 -0.08 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 14 6 0.01 0.04 -0.01 0.02 0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.08 -0.03 -0.04 0.01 -0.01 0.00 -0.01 -0.01 16 1 -0.08 0.06 -0.14 -0.02 0.00 0.05 0.01 0.01 -0.03 17 6 0.06 0.10 -0.06 0.06 -0.06 0.06 0.07 -0.05 -0.04 18 1 0.11 0.20 -0.08 0.06 -0.17 0.06 0.15 -0.08 -0.08 19 6 0.00 0.06 -0.01 0.14 0.01 -0.02 0.16 0.04 -0.02 20 1 0.00 -0.07 -0.04 -0.04 -0.02 -0.19 0.07 -0.03 -0.12 21 1 0.02 0.11 -0.02 0.34 0.02 -0.13 0.25 0.08 -0.08 22 6 -0.08 0.06 0.07 -0.02 0.07 0.03 -0.01 0.11 0.04 23 1 -0.19 0.13 0.11 -0.09 0.18 0.05 -0.05 0.21 0.05 24 1 -0.07 0.06 -0.10 -0.10 -0.03 -0.08 -0.11 0.00 -0.05 25 6 -0.05 -0.10 0.06 -0.04 0.02 0.01 -0.04 0.05 0.01 26 1 -0.05 -0.07 -0.12 0.03 0.00 -0.05 0.11 -0.01 -0.01 27 1 -0.12 -0.24 0.08 -0.08 0.01 0.03 -0.08 0.09 0.03 28 6 0.03 -0.05 -0.02 -0.09 -0.04 0.01 -0.15 -0.08 0.02 29 1 -0.02 0.08 -0.03 -0.07 -0.05 0.02 -0.02 -0.02 0.16 30 1 0.07 -0.09 -0.04 -0.09 -0.03 0.01 -0.28 -0.16 0.10 31 6 0.08 -0.04 -0.08 -0.02 -0.07 0.02 0.00 -0.11 -0.07 32 1 0.15 -0.07 -0.11 -0.11 -0.08 0.06 0.05 -0.22 -0.09 33 6 0.03 -0.06 0.02 0.01 -0.04 0.02 0.04 0.03 -0.01 34 1 0.00 -0.05 0.03 0.01 -0.04 0.13 0.01 0.04 -0.15 35 6 0.02 -0.02 -0.05 0.01 -0.03 -0.02 -0.01 0.01 0.01 36 6 0.01 0.04 0.00 0.00 0.01 0.00 -0.03 0.02 0.00 37 1 -0.03 0.05 0.04 -0.03 0.02 0.02 -0.02 0.02 0.00 38 6 0.01 0.05 0.02 0.03 0.04 0.00 -0.07 -0.01 0.01 39 6 -0.01 0.05 -0.02 0.04 0.02 0.00 -0.11 0.01 0.01 40 1 -0.01 0.05 -0.01 0.05 0.04 0.01 -0.12 0.00 0.01 41 6 -0.01 0.01 -0.01 0.03 0.00 -0.01 -0.08 -0.01 0.00 42 6 -0.01 -0.01 -0.03 0.01 -0.03 -0.02 -0.06 0.02 -0.01 43 8 0.02 -0.02 -0.03 0.04 -0.01 0.02 -0.02 -0.03 0.01 44 1 0.02 0.04 0.07 0.02 0.06 0.02 -0.05 -0.06 0.01 45 1 0.06 -0.05 0.01 0.02 0.00 -0.08 -0.01 -0.01 -0.01 46 6 0.08 -0.01 0.00 -0.14 0.01 -0.01 0.00 0.00 0.00 47 6 0.09 0.02 -0.02 -0.11 -0.03 0.09 0.01 0.00 0.02 48 1 0.16 -0.03 0.10 -0.28 0.05 -0.19 0.00 0.00 0.01 49 6 -0.01 0.04 -0.03 0.00 -0.06 0.02 0.00 0.00 -0.02 50 6 -0.03 0.03 0.03 0.06 -0.05 -0.05 0.00 0.00 0.00 51 6 -0.03 -0.01 0.01 0.05 0.02 0.00 0.00 0.00 0.00 52 6 -0.02 0.00 0.02 0.04 0.00 -0.01 0.00 0.00 0.01 53 1 -0.02 0.03 0.08 0.04 -0.04 -0.10 0.00 0.00 0.01 54 6 -0.02 -0.04 0.03 0.02 0.07 -0.03 0.00 0.00 0.01 55 1 -0.08 -0.02 0.03 0.13 0.03 -0.01 0.01 0.00 0.02 56 6 -0.04 -0.04 -0.02 0.06 0.07 0.01 0.00 0.00 -0.01 57 1 0.03 0.01 0.03 -0.04 -0.02 -0.01 0.01 0.00 0.03 58 1 -0.01 -0.04 0.07 0.01 0.06 -0.06 0.01 0.00 0.02 59 1 -0.04 -0.05 -0.05 0.06 0.09 0.03 -0.01 0.00 -0.03 60 6 -0.04 0.01 0.03 -0.06 0.02 0.02 0.10 -0.05 -0.01 61 6 -0.05 -0.06 0.02 -0.03 -0.04 -0.01 0.00 0.00 -0.01 62 6 0.03 -0.01 -0.02 0.01 -0.02 -0.04 0.00 0.04 0.07 63 1 0.06 -0.02 -0.03 0.06 -0.04 -0.04 -0.11 0.08 0.04 64 1 0.01 -0.02 -0.13 -0.02 -0.05 -0.16 0.07 0.12 0.24 65 1 0.13 -0.03 0.02 0.09 -0.04 0.00 -0.10 0.07 0.02 66 6 -0.01 -0.04 0.04 0.00 -0.04 0.04 -0.01 0.05 -0.05 67 1 -0.03 -0.09 0.08 -0.02 -0.10 0.12 0.01 0.16 -0.20 68 1 0.05 -0.05 0.02 0.06 -0.05 0.02 -0.12 0.07 0.00 69 1 0.01 -0.04 0.03 0.05 -0.04 0.01 -0.11 0.06 0.02 70 6 -0.02 0.04 0.07 0.00 0.03 0.02 0.01 0.00 0.00 71 1 0.04 0.07 0.02 0.04 0.04 -0.02 0.01 0.02 -0.01 72 1 -0.08 0.09 0.19 -0.04 0.06 0.11 0.02 0.00 0.01 73 1 0.06 0.11 0.04 0.05 0.08 0.01 0.00 -0.01 0.00 74 6 0.00 0.04 -0.05 -0.02 0.02 -0.04 -0.01 0.00 0.00 75 1 -0.07 0.08 -0.19 -0.07 0.05 -0.11 -0.02 0.00 0.02 76 1 0.10 0.10 0.01 0.02 0.06 -0.01 -0.02 -0.03 -0.01 77 1 0.05 0.10 -0.05 0.02 0.06 -0.01 0.00 0.01 -0.01 78 6 -0.06 0.02 -0.01 -0.08 0.06 0.01 0.12 -0.10 -0.03 79 1 -0.10 0.05 -0.03 -0.10 0.08 0.00 0.12 -0.13 -0.03 80 1 -0.02 0.00 -0.04 -0.06 0.08 0.00 0.13 -0.14 -0.03 81 1 -0.06 0.02 -0.02 -0.04 0.05 0.00 0.06 -0.09 -0.02 82 6 -0.06 -0.09 0.00 -0.03 -0.07 0.01 0.00 0.00 0.00 83 1 -0.04 -0.08 0.00 -0.01 -0.05 0.03 0.01 0.00 0.00 84 1 -0.09 -0.12 -0.02 -0.03 -0.06 0.01 0.02 0.00 0.01 85 1 -0.03 -0.09 -0.03 -0.02 -0.09 0.00 0.00 -0.02 0.01 86 1 0.10 0.08 -0.09 -0.12 -0.10 0.17 0.01 0.01 0.01 87 1 0.10 0.04 0.07 -0.13 -0.06 -0.01 0.03 -0.01 0.04 61 62 63 A A A Frequencies -- 478.8079 487.6847 495.9299 Red. masses -- 4.0356 3.1144 3.4856 Frc consts -- 0.5451 0.4364 0.5051 IR Inten -- 13.4460 26.0215 12.9612 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.05 0.01 0.02 0.06 -0.01 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 0.00 0.04 -0.01 -0.01 -0.07 0.06 0.02 -0.03 -0.02 4 8 0.04 -0.08 0.01 -0.01 0.02 0.00 -0.02 -0.01 0.00 5 7 -0.03 -0.07 -0.08 0.01 0.03 -0.07 -0.09 0.04 -0.08 6 7 0.01 -0.01 0.03 0.01 -0.04 -0.05 0.02 0.02 -0.07 7 6 0.02 -0.01 -0.02 -0.01 -0.07 0.04 0.01 0.03 -0.03 8 6 0.01 0.00 0.00 -0.07 -0.05 0.03 0.01 0.02 -0.02 9 6 0.00 0.05 0.01 -0.10 -0.04 0.01 0.03 0.00 0.01 10 1 -0.01 0.05 0.03 -0.15 -0.03 -0.02 0.06 0.00 0.06 11 6 -0.03 0.04 -0.01 -0.07 0.00 0.03 0.02 -0.01 -0.03 12 6 -0.02 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.01 13 1 0.02 0.06 0.00 0.03 0.02 -0.03 -0.01 -0.02 0.02 14 6 0.00 -0.04 0.00 0.01 -0.05 -0.02 0.00 0.03 0.02 15 6 0.01 -0.08 0.01 0.06 -0.06 -0.01 -0.05 0.05 0.01 16 1 0.07 -0.06 0.08 0.08 -0.08 0.05 -0.03 0.04 0.08 17 6 0.00 -0.10 0.00 0.02 0.04 0.02 0.00 -0.01 0.03 18 1 0.02 -0.18 0.00 -0.01 0.00 0.03 -0.04 -0.09 0.05 19 6 0.09 -0.01 -0.01 0.01 0.07 0.00 0.02 0.01 0.00 20 1 0.05 0.03 -0.04 -0.10 -0.02 -0.13 -0.06 -0.01 -0.07 21 1 0.11 0.00 -0.02 0.15 0.13 -0.08 0.10 0.00 -0.05 22 6 0.04 0.03 -0.02 -0.07 0.09 0.07 -0.03 0.01 0.02 23 1 0.11 0.03 -0.05 -0.24 0.25 0.13 -0.11 0.08 0.05 24 1 -0.03 -0.04 0.06 -0.08 0.07 -0.20 -0.03 -0.01 -0.11 25 6 -0.01 0.12 -0.03 -0.03 -0.10 0.05 0.00 -0.06 0.02 26 1 0.11 0.04 0.10 -0.04 -0.05 -0.19 -0.03 -0.03 -0.07 27 1 0.02 0.27 -0.04 -0.12 -0.29 0.08 -0.03 -0.15 0.03 28 6 -0.13 -0.02 0.02 0.04 -0.04 -0.03 0.04 -0.01 -0.01 29 1 0.00 -0.07 0.12 -0.10 0.00 -0.15 -0.07 -0.02 -0.12 30 1 -0.25 -0.03 0.08 0.20 -0.02 -0.11 0.15 0.03 -0.08 31 6 -0.05 -0.05 0.01 0.04 -0.03 0.01 0.01 0.00 0.04 32 1 -0.05 -0.10 0.01 0.01 -0.01 0.03 -0.04 0.03 0.07 33 6 0.01 -0.04 0.01 0.02 -0.06 0.00 0.02 0.06 0.00 34 1 0.02 -0.04 0.02 0.02 -0.06 0.05 0.03 0.05 0.05 35 6 0.00 -0.04 -0.03 0.01 -0.04 0.00 -0.01 0.02 0.01 36 6 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 37 1 -0.06 0.00 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 38 6 0.03 0.04 0.02 -0.01 0.04 0.00 -0.02 -0.02 -0.01 39 6 0.06 0.02 -0.02 0.00 0.03 0.01 -0.03 -0.01 0.01 40 1 0.08 0.05 -0.03 0.01 0.05 0.01 -0.04 -0.02 0.03 41 6 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.01 0.01 42 6 0.03 -0.05 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 43 8 -0.10 0.03 0.04 0.00 0.00 0.01 -0.04 0.01 0.03 44 1 0.02 0.08 0.05 -0.01 0.04 -0.02 -0.02 -0.03 -0.04 45 1 -0.03 0.02 -0.03 -0.09 0.06 0.04 0.02 -0.02 -0.04 46 6 0.17 0.00 0.01 0.01 0.00 0.00 0.05 0.05 -0.07 47 6 0.12 0.04 -0.13 0.00 0.00 -0.01 0.07 0.05 -0.07 48 1 0.33 -0.04 0.21 0.00 0.01 -0.01 -0.02 0.12 -0.30 49 6 0.01 0.07 0.00 0.00 0.00 0.01 0.09 0.03 0.22 50 6 -0.07 0.06 0.05 0.00 0.00 0.00 -0.05 0.02 0.01 51 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.02 52 6 -0.05 0.01 0.01 0.00 0.00 0.00 -0.07 0.00 -0.08 53 1 -0.07 0.03 0.09 -0.01 0.00 -0.01 -0.11 -0.01 -0.20 54 6 -0.02 -0.08 0.02 0.00 0.00 -0.01 -0.05 -0.05 -0.11 55 1 -0.15 -0.04 0.00 -0.01 0.00 0.00 -0.13 -0.03 -0.13 56 6 -0.08 -0.09 0.01 0.00 -0.01 0.01 -0.02 -0.07 0.15 57 1 0.04 0.03 -0.01 0.00 0.00 -0.01 -0.07 0.02 -0.32 58 1 -0.01 -0.06 0.04 -0.01 0.00 -0.02 -0.11 0.00 -0.35 59 1 -0.07 -0.10 0.00 0.00 -0.01 0.01 0.01 -0.08 0.26 60 6 -0.07 0.03 0.02 -0.02 -0.01 -0.01 0.03 0.00 -0.01 61 6 0.02 0.00 0.00 0.06 0.08 -0.03 -0.03 -0.01 0.01 62 6 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 0.01 0.01 0.02 63 1 0.07 -0.04 -0.04 0.00 -0.01 -0.05 -0.02 0.01 0.04 64 1 -0.04 -0.07 -0.15 -0.02 -0.02 -0.03 0.02 0.02 0.06 65 1 0.08 -0.03 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 66 6 0.00 -0.04 0.05 0.00 -0.01 0.02 0.00 0.02 -0.03 67 1 -0.02 -0.10 0.13 0.01 -0.01 0.05 0.01 0.04 -0.06 68 1 0.06 -0.05 0.01 0.01 -0.01 0.04 -0.02 0.02 -0.03 69 1 0.05 -0.05 0.00 0.04 0.00 -0.01 -0.03 0.01 0.00 70 6 0.00 -0.01 -0.02 0.03 -0.05 -0.08 -0.01 0.01 0.04 71 1 -0.02 -0.02 0.00 -0.02 -0.09 -0.03 0.01 0.02 0.01 72 1 0.00 0.00 -0.04 0.10 -0.10 -0.22 -0.03 0.03 0.07 73 1 0.00 -0.01 -0.02 -0.05 -0.13 -0.02 0.01 0.04 0.03 74 6 0.01 0.00 0.01 0.01 -0.03 0.04 -0.01 0.01 -0.02 75 1 0.01 -0.01 0.01 0.10 -0.08 0.18 -0.02 0.01 -0.05 76 1 -0.01 0.01 0.00 -0.09 -0.08 -0.01 0.04 0.01 0.00 77 1 0.00 -0.01 0.03 -0.05 -0.10 0.05 0.01 0.02 -0.04 78 6 -0.08 0.07 0.01 -0.01 0.01 0.01 0.03 -0.03 -0.01 79 1 -0.09 0.10 0.02 -0.01 0.03 0.02 0.03 -0.06 -0.01 80 1 -0.08 0.09 0.01 -0.03 0.04 0.02 0.03 -0.05 -0.01 81 1 -0.03 0.06 0.00 0.03 0.00 0.01 -0.02 -0.02 0.01 82 6 0.01 0.01 0.00 0.05 0.14 0.00 -0.01 -0.04 0.00 83 1 0.00 0.00 0.00 -0.01 0.08 0.01 0.02 -0.01 0.00 84 1 0.00 0.02 0.00 0.06 0.20 0.02 -0.01 -0.07 -0.01 85 1 0.01 0.02 0.00 0.02 0.17 0.03 0.01 -0.06 -0.02 86 1 0.13 0.08 -0.17 0.01 -0.01 0.00 0.13 0.00 -0.02 87 1 0.16 0.05 -0.03 0.00 0.00 -0.01 0.04 0.06 -0.13 64 65 66 A A A Frequencies -- 507.0744 521.1984 528.4089 Red. masses -- 3.2931 3.8792 4.0789 Frc consts -- 0.4989 0.6209 0.6710 IR Inten -- 11.3155 19.3896 40.5614 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 0.04 -0.02 0.03 0.00 0.00 -0.03 0.04 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 0.04 0.01 0.11 -0.07 -0.02 0.13 -0.07 -0.02 4 8 0.02 0.05 0.00 0.07 0.14 0.00 -0.08 -0.11 0.01 5 7 0.12 -0.03 0.09 -0.07 0.02 0.01 -0.07 0.02 0.10 6 7 -0.04 -0.04 0.10 -0.05 -0.06 0.02 0.09 0.04 0.03 7 6 -0.02 -0.03 0.03 0.05 0.06 -0.02 0.09 0.02 0.03 8 6 0.00 -0.04 0.02 -0.04 0.09 -0.01 -0.06 0.07 0.02 9 6 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 0.00 -0.03 10 1 -0.06 -0.01 -0.06 0.07 -0.04 -0.02 -0.02 -0.03 -0.13 11 6 0.00 0.01 0.02 -0.04 -0.06 0.03 -0.06 -0.03 0.08 12 6 -0.01 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.07 -0.05 13 1 -0.01 0.01 -0.02 0.00 -0.07 -0.01 0.06 -0.03 -0.09 14 6 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.03 -0.03 -0.04 15 6 0.07 -0.04 -0.04 -0.08 0.06 0.04 -0.09 0.02 0.04 16 1 0.03 -0.01 -0.17 -0.07 0.04 0.08 -0.15 -0.03 0.03 17 6 0.01 0.02 -0.04 0.03 -0.01 -0.02 0.00 0.00 -0.02 18 1 0.06 0.13 -0.06 0.05 -0.02 -0.03 0.04 0.05 -0.04 19 6 -0.02 -0.01 0.00 0.04 -0.04 0.00 0.00 -0.02 0.00 20 1 0.07 0.01 0.08 0.07 -0.05 0.02 0.06 -0.02 0.06 21 1 -0.11 -0.03 0.05 0.01 -0.07 0.01 -0.07 -0.04 0.04 22 6 0.03 -0.01 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.02 23 1 0.13 -0.10 -0.05 0.03 -0.06 -0.03 0.06 -0.08 -0.03 24 1 0.04 0.01 0.14 -0.03 -0.07 0.04 0.02 -0.02 0.06 25 6 0.00 0.06 -0.03 -0.02 0.05 -0.01 0.00 0.01 -0.01 26 1 0.04 0.02 0.09 -0.05 0.05 0.05 0.03 -0.02 0.08 27 1 0.03 0.17 -0.03 0.00 0.08 -0.01 0.03 0.10 -0.02 28 6 -0.05 0.01 0.02 0.02 0.06 0.00 -0.03 -0.01 0.00 29 1 0.08 0.02 0.15 0.04 0.08 0.02 0.04 0.00 0.07 30 1 -0.19 -0.05 0.10 -0.01 0.09 0.02 -0.11 -0.05 0.04 31 6 -0.02 0.00 -0.05 0.03 0.02 -0.01 0.02 -0.02 -0.04 32 1 0.04 -0.05 -0.08 0.06 0.04 -0.02 0.07 -0.07 -0.06 33 6 -0.04 -0.07 0.00 -0.05 -0.12 0.00 0.09 0.04 0.00 34 1 -0.06 -0.07 -0.08 -0.07 -0.11 -0.02 0.13 0.03 0.01 35 6 0.01 -0.02 -0.01 0.02 -0.02 0.01 -0.01 -0.04 -0.03 36 6 0.00 0.01 -0.01 -0.03 0.08 0.01 0.00 -0.06 -0.02 37 1 -0.01 0.02 -0.01 -0.04 0.08 0.02 -0.05 -0.05 -0.03 38 6 0.00 0.01 0.02 -0.08 0.04 0.00 0.08 0.02 0.02 39 6 0.02 0.00 -0.02 -0.02 0.00 0.01 0.03 0.05 -0.02 40 1 0.03 0.02 -0.04 0.06 0.09 0.03 -0.03 -0.01 -0.08 41 6 0.02 -0.03 0.00 0.01 -0.11 -0.01 0.00 0.08 0.02 42 6 0.03 -0.01 0.00 0.09 -0.02 -0.02 -0.08 -0.03 0.03 43 8 0.05 -0.09 -0.04 -0.01 0.00 0.01 0.04 -0.06 -0.03 44 1 0.00 0.01 0.04 -0.07 0.01 -0.01 0.07 0.05 0.05 45 1 0.01 0.01 0.04 -0.04 -0.03 0.06 -0.06 0.04 0.15 46 6 -0.05 0.04 -0.08 0.01 -0.01 0.00 -0.02 -0.02 -0.02 47 6 0.03 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.02 48 1 -0.21 0.12 -0.40 0.02 -0.01 0.03 -0.05 0.00 -0.07 49 6 0.06 -0.01 0.17 0.00 0.00 0.00 0.00 -0.01 0.04 50 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 51 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 52 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 -0.02 53 1 -0.05 -0.01 -0.20 0.00 0.01 0.01 0.00 0.02 -0.04 54 6 -0.03 0.00 -0.09 0.00 0.00 0.00 -0.01 0.01 -0.01 55 1 -0.02 0.00 -0.07 -0.01 0.00 0.00 -0.01 0.01 -0.01 56 6 0.02 -0.01 0.11 0.00 0.00 0.00 0.02 0.01 0.02 57 1 -0.07 0.01 -0.24 0.00 0.00 0.00 -0.01 0.00 -0.05 58 1 -0.08 0.02 -0.29 0.00 0.00 0.00 -0.03 0.00 -0.05 59 1 0.04 -0.01 0.19 0.00 0.00 0.00 0.02 0.01 0.03 60 6 -0.03 -0.02 0.00 -0.06 -0.14 -0.01 0.03 0.11 0.01 61 6 0.04 -0.01 -0.01 -0.09 0.08 0.03 -0.08 0.10 0.02 62 6 -0.01 0.00 -0.03 -0.05 0.01 -0.08 0.03 -0.01 0.05 63 1 -0.01 0.00 -0.06 -0.14 0.05 -0.24 0.13 -0.05 0.18 64 1 -0.01 0.00 -0.05 0.01 0.10 -0.07 -0.02 -0.10 0.00 65 1 0.03 0.01 0.00 0.04 0.09 -0.01 -0.01 -0.08 0.00 66 6 0.00 -0.01 0.03 -0.04 -0.01 0.09 0.03 0.00 -0.06 67 1 0.00 -0.02 0.06 0.01 0.07 0.08 -0.02 -0.09 -0.03 68 1 0.00 -0.02 0.06 -0.10 -0.02 0.27 0.10 0.00 -0.20 69 1 0.03 0.00 0.01 0.03 0.09 0.03 -0.01 -0.07 -0.03 70 6 0.01 -0.01 -0.04 -0.03 -0.02 0.09 -0.02 -0.03 0.06 71 1 -0.02 -0.01 -0.01 0.04 -0.06 0.03 0.04 -0.08 0.01 72 1 0.01 0.00 -0.06 0.03 -0.07 0.05 0.08 -0.10 -0.01 73 1 0.00 -0.01 -0.06 -0.07 -0.07 0.23 -0.08 -0.11 0.22 74 6 0.01 0.00 0.02 -0.02 -0.02 -0.06 -0.03 -0.03 -0.05 75 1 0.00 0.00 0.05 0.06 -0.07 -0.06 0.08 -0.09 -0.01 76 1 -0.03 0.00 0.00 0.09 -0.05 -0.01 0.04 -0.07 -0.02 77 1 0.02 0.00 0.06 -0.11 -0.07 -0.21 -0.13 -0.10 -0.20 78 6 -0.01 0.03 0.00 0.06 0.02 -0.01 -0.07 0.00 0.01 79 1 -0.02 0.07 0.01 0.02 0.17 0.02 -0.04 -0.10 -0.01 80 1 -0.02 0.06 0.01 0.03 0.16 0.01 -0.06 -0.10 0.00 81 1 0.06 0.01 -0.01 0.29 -0.04 -0.04 -0.24 0.05 0.03 82 6 -0.01 0.02 0.00 0.06 0.02 -0.01 0.07 0.06 -0.01 83 1 -0.06 -0.03 0.01 0.19 0.16 -0.06 0.19 0.19 -0.07 84 1 -0.02 0.07 0.01 0.10 -0.13 -0.02 0.13 -0.06 -0.01 85 1 -0.02 0.06 0.01 0.09 -0.08 -0.03 0.08 -0.04 -0.01 86 1 0.08 0.01 0.07 0.00 0.01 -0.02 0.05 0.04 -0.02 87 1 0.00 0.03 0.04 0.00 0.01 0.00 -0.01 0.03 0.07 67 68 69 A A A Frequencies -- 553.8994 563.9985 568.6269 Red. masses -- 4.1962 3.6610 3.3844 Frc consts -- 0.7585 0.6861 0.6447 IR Inten -- 7.8786 179.9974 18.0014 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.03 0.00 0.04 0.05 0.02 -0.02 0.00 -0.08 4 8 0.05 0.03 -0.01 -0.05 0.03 0.00 0.00 -0.03 0.04 5 7 0.13 0.02 -0.12 0.04 -0.07 0.04 0.00 0.00 -0.04 6 7 -0.14 -0.02 0.07 0.02 -0.05 -0.04 0.03 0.01 0.00 7 6 -0.03 0.05 0.02 0.02 0.01 -0.11 0.02 0.03 0.16 8 6 -0.04 0.05 0.04 0.00 0.04 -0.09 0.05 0.02 0.13 9 6 0.01 -0.10 0.01 0.03 0.06 0.06 0.00 0.01 -0.13 10 1 0.07 -0.12 -0.03 0.12 0.05 0.26 -0.08 0.00 -0.49 11 6 0.04 -0.09 -0.02 -0.06 -0.01 -0.07 0.05 0.00 0.15 12 6 0.04 -0.07 0.01 -0.01 -0.01 0.07 -0.05 0.00 -0.11 13 1 -0.02 -0.13 0.02 0.04 0.03 0.13 -0.10 -0.02 -0.24 14 6 0.02 0.06 -0.01 0.00 -0.05 0.05 -0.03 0.01 -0.08 15 6 0.16 0.03 -0.06 0.01 -0.08 -0.02 0.04 -0.01 0.05 16 1 0.26 0.09 0.03 -0.04 -0.05 -0.15 0.14 0.00 0.23 17 6 0.05 0.02 0.02 -0.04 -0.02 -0.02 -0.02 -0.01 0.01 18 1 0.07 -0.02 0.01 -0.08 0.01 0.00 -0.05 -0.01 0.02 19 6 0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.03 0.01 0.00 20 1 -0.04 -0.01 -0.09 -0.01 0.03 0.04 -0.02 0.03 0.02 21 1 0.14 0.00 -0.06 -0.10 0.07 0.03 -0.05 0.01 0.02 22 6 0.00 0.00 0.01 -0.01 0.04 0.01 0.00 0.00 -0.01 23 1 -0.03 0.05 0.02 0.00 0.03 0.01 0.02 -0.02 -0.01 24 1 -0.02 -0.02 -0.05 0.00 0.05 0.02 0.02 0.03 0.02 25 6 0.00 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 26 1 0.02 -0.03 -0.05 -0.02 0.04 -0.03 0.02 -0.01 0.02 27 1 -0.02 -0.06 0.01 -0.01 0.00 0.00 0.02 0.02 -0.01 28 6 -0.02 -0.04 0.01 0.03 0.04 0.00 -0.01 -0.01 0.00 29 1 -0.01 -0.04 0.02 -0.02 0.03 -0.05 -0.01 -0.02 -0.01 30 1 -0.04 -0.08 0.02 0.08 0.09 -0.03 0.00 0.00 0.00 31 6 -0.07 0.02 0.00 0.03 0.00 0.02 -0.01 0.00 0.02 32 1 -0.11 0.01 0.02 0.05 0.03 0.01 -0.01 -0.01 0.02 33 6 -0.14 0.00 0.02 0.02 -0.07 -0.01 0.03 0.02 -0.04 34 1 -0.19 0.01 -0.04 0.02 -0.07 0.05 0.03 0.02 -0.12 35 6 -0.06 0.06 0.01 0.03 -0.05 -0.02 0.01 0.00 0.04 36 6 -0.01 -0.07 -0.01 0.02 0.01 0.01 0.01 0.01 0.08 37 1 0.08 -0.09 -0.02 -0.03 0.02 0.02 0.01 0.01 0.17 38 6 -0.01 -0.10 0.01 0.03 0.03 -0.01 0.00 0.02 -0.10 39 6 0.06 -0.10 -0.02 -0.02 0.04 0.01 0.00 0.01 0.08 40 1 0.03 -0.12 -0.04 -0.04 0.02 0.00 0.03 0.00 0.29 41 6 0.03 0.04 0.00 -0.02 0.01 0.02 -0.01 0.00 -0.06 42 6 0.03 0.06 0.01 -0.03 -0.02 0.00 -0.01 0.00 -0.09 43 8 -0.02 0.02 0.02 0.00 0.04 0.04 -0.01 0.02 0.03 44 1 -0.02 -0.05 0.03 0.04 0.00 -0.02 0.00 0.02 -0.15 45 1 0.02 -0.05 -0.06 -0.06 -0.05 -0.11 0.08 -0.02 0.22 46 6 0.01 0.03 0.01 0.02 0.19 0.01 0.01 0.11 0.01 47 6 0.00 0.00 0.01 0.00 -0.05 0.13 -0.01 -0.02 0.05 48 1 0.01 0.03 0.00 -0.08 0.23 -0.15 -0.03 0.12 -0.05 49 6 0.02 0.01 -0.02 0.09 0.04 -0.06 0.05 0.03 -0.03 50 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 -0.01 51 6 0.02 -0.02 -0.01 0.09 -0.09 -0.04 0.05 -0.05 -0.02 52 6 -0.01 0.00 0.01 -0.06 0.02 0.04 -0.04 0.01 0.02 53 1 -0.01 -0.03 0.01 -0.07 -0.15 -0.02 -0.04 -0.08 0.00 54 6 0.01 -0.01 0.00 0.05 -0.05 -0.01 0.03 -0.03 0.00 55 1 0.01 -0.02 0.01 0.06 -0.10 0.03 0.03 -0.06 0.03 56 6 -0.02 -0.01 0.00 -0.10 -0.06 0.00 -0.06 -0.04 0.00 57 1 0.00 0.01 0.03 0.00 0.02 0.09 0.00 0.01 0.05 58 1 0.02 0.01 0.02 0.10 0.08 0.03 0.06 0.04 0.02 59 1 -0.02 -0.01 0.00 -0.11 -0.05 0.00 -0.06 -0.03 0.01 60 6 0.03 0.10 0.01 0.01 0.02 0.00 -0.01 -0.03 0.01 61 6 -0.10 0.10 0.01 -0.03 0.03 0.02 -0.01 -0.01 -0.02 62 6 0.04 -0.01 0.05 0.01 0.00 0.01 -0.01 0.01 -0.01 63 1 0.12 -0.04 0.16 0.03 -0.01 0.04 -0.03 0.02 -0.05 64 1 0.00 -0.07 0.02 -0.01 -0.02 -0.01 0.01 0.03 0.00 65 1 0.00 -0.06 0.01 0.00 -0.02 -0.01 0.01 0.03 0.01 66 6 0.03 0.00 -0.06 0.01 0.00 -0.02 -0.02 -0.01 0.02 67 1 -0.01 -0.07 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.01 68 1 0.09 0.00 -0.18 0.03 0.00 -0.04 -0.03 -0.01 0.04 69 1 0.00 -0.06 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.02 70 6 -0.03 -0.03 0.08 -0.03 -0.01 0.04 0.02 0.00 -0.01 71 1 0.06 -0.07 0.00 -0.02 -0.01 0.04 0.05 0.00 -0.04 72 1 0.07 -0.10 0.03 -0.01 -0.02 0.03 0.02 0.00 0.01 73 1 -0.08 -0.11 0.25 -0.04 -0.02 0.07 0.02 0.00 0.02 74 6 -0.07 -0.02 -0.08 0.00 -0.01 -0.01 -0.03 0.01 -0.02 75 1 0.03 -0.07 -0.05 0.04 -0.04 -0.01 -0.06 0.03 -0.03 76 1 0.01 -0.06 -0.05 0.05 -0.03 0.01 -0.05 0.02 -0.03 77 1 -0.15 -0.08 -0.21 -0.04 -0.04 -0.09 0.00 0.03 0.02 78 6 -0.05 0.02 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 79 1 -0.03 -0.06 -0.01 -0.01 -0.03 0.00 -0.01 0.01 -0.01 80 1 -0.03 -0.06 0.00 -0.02 -0.02 0.00 0.03 0.02 -0.02 81 1 -0.17 0.06 0.02 -0.06 0.01 0.01 0.05 -0.02 0.01 82 6 0.05 0.05 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.00 83 1 0.19 0.19 -0.03 0.08 0.07 -0.01 0.01 -0.01 -0.02 84 1 0.10 -0.07 0.00 0.02 -0.05 -0.02 0.04 -0.01 0.03 85 1 0.07 -0.08 -0.01 0.05 -0.01 -0.03 -0.03 -0.06 0.04 86 1 -0.04 -0.04 0.05 -0.19 -0.25 0.36 -0.12 -0.12 0.17 87 1 0.03 -0.04 -0.05 0.16 -0.26 -0.14 0.08 -0.13 -0.09 70 71 72 A A A Frequencies -- 569.1064 576.3169 584.6668 Red. masses -- 3.2810 4.2701 4.1521 Frc consts -- 0.6261 0.8356 0.8362 IR Inten -- 1.5149 106.7695 20.5837 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.01 0.00 0.07 0.02 -0.02 0.01 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 0.01 0.03 0.03 -0.10 -0.01 -0.05 -0.08 0.08 4 8 -0.01 0.02 0.08 -0.01 0.14 -0.01 -0.02 -0.04 0.01 5 7 0.00 0.00 0.02 -0.10 0.05 0.03 -0.04 0.16 -0.01 6 7 -0.01 -0.01 0.04 -0.10 -0.08 0.04 0.04 0.03 0.00 7 6 -0.01 -0.01 -0.07 0.01 -0.01 0.03 -0.07 -0.03 -0.01 8 6 -0.02 -0.01 -0.05 0.00 -0.05 -0.02 -0.08 -0.08 0.01 9 6 0.00 0.00 0.05 -0.03 0.02 -0.03 -0.06 -0.16 0.07 10 1 0.03 0.00 0.20 -0.09 0.03 -0.07 -0.12 -0.13 0.18 11 6 -0.03 0.00 -0.06 -0.01 0.03 0.07 0.07 -0.01 -0.08 12 6 0.02 0.00 0.05 -0.06 0.03 -0.05 0.13 -0.01 0.03 13 1 0.05 0.01 0.11 -0.08 0.02 -0.10 0.08 -0.06 0.10 14 6 0.02 -0.01 0.03 -0.03 0.03 0.02 0.06 0.11 -0.02 15 6 -0.01 -0.01 -0.03 -0.11 0.07 0.06 -0.04 0.17 -0.02 16 1 -0.06 -0.01 -0.10 -0.13 0.05 0.07 -0.07 0.12 0.01 17 6 0.00 0.00 0.01 0.04 0.01 -0.03 0.03 0.06 0.07 18 1 0.01 0.01 0.01 0.10 0.00 -0.06 0.03 0.06 0.08 19 6 0.01 0.00 0.00 0.08 -0.04 -0.01 0.00 -0.04 0.00 20 1 0.01 0.00 0.00 0.08 -0.08 -0.01 0.02 0.00 0.02 21 1 0.01 -0.01 0.00 0.08 -0.07 -0.01 0.00 -0.15 0.00 22 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 -0.09 -0.05 23 1 0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.15 -0.23 -0.09 24 1 0.00 -0.01 0.01 -0.05 -0.09 -0.01 0.04 -0.04 0.16 25 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 -0.03 26 1 -0.01 0.01 0.01 -0.08 0.05 0.01 0.08 -0.08 0.21 27 1 0.00 0.02 0.00 -0.02 0.00 0.00 0.07 0.23 -0.05 28 6 0.00 0.01 0.00 0.04 0.06 0.00 -0.09 -0.07 0.00 29 1 0.01 0.01 0.01 0.05 0.10 0.02 0.04 -0.08 0.13 30 1 -0.01 0.01 0.01 0.02 0.07 0.01 -0.23 -0.11 0.08 31 6 0.00 0.00 0.00 0.02 0.02 -0.04 -0.04 -0.03 0.01 32 1 0.01 -0.01 0.00 0.07 0.04 -0.06 -0.11 -0.10 0.05 33 6 -0.01 -0.04 -0.07 -0.10 -0.14 0.02 0.05 0.03 -0.01 34 1 -0.02 -0.04 -0.24 -0.13 -0.13 0.00 0.06 0.03 0.00 35 6 0.00 -0.03 0.07 -0.04 -0.05 -0.01 0.02 0.00 0.00 36 6 0.00 -0.03 0.15 -0.04 -0.07 -0.01 0.02 0.02 0.01 37 1 0.00 -0.04 0.36 -0.04 -0.07 -0.01 0.00 0.02 0.02 38 6 0.00 0.01 -0.21 -0.02 -0.05 0.01 0.03 0.03 -0.01 39 6 0.04 -0.01 0.15 0.02 -0.04 -0.02 0.00 0.03 0.01 40 1 0.06 -0.06 0.57 -0.01 -0.07 -0.05 0.01 0.03 0.02 41 6 -0.01 0.03 -0.12 0.01 0.04 0.02 0.00 -0.01 0.00 42 6 -0.03 0.00 -0.18 0.01 0.02 0.00 -0.01 -0.02 0.00 43 8 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.03 44 1 -0.02 0.04 -0.30 -0.03 0.00 0.02 0.03 0.02 -0.02 45 1 -0.04 0.01 -0.10 0.00 0.01 0.12 0.02 0.14 -0.12 46 6 -0.01 -0.06 -0.01 0.01 0.06 0.01 0.01 0.11 0.04 47 6 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.00 48 1 0.01 -0.07 0.02 0.00 0.06 0.01 -0.02 0.11 0.02 49 6 -0.03 -0.02 0.02 0.03 0.02 -0.02 0.06 0.03 -0.04 50 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 51 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.05 -0.06 -0.03 52 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.04 0.02 0.03 53 1 0.02 0.05 0.00 -0.02 -0.05 0.02 -0.03 -0.09 0.03 54 6 -0.02 0.02 0.00 0.01 -0.02 0.00 0.02 -0.03 0.01 55 1 -0.02 0.03 -0.01 0.02 -0.03 0.01 0.02 -0.07 0.01 56 6 0.03 0.02 0.00 -0.03 -0.02 0.00 -0.07 -0.04 -0.01 57 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.02 0.07 58 1 -0.03 -0.02 -0.02 0.04 0.02 0.03 0.06 0.05 0.05 59 1 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.07 -0.03 -0.01 60 6 0.01 0.04 0.02 0.03 0.13 0.01 -0.01 -0.04 0.00 61 6 0.00 0.01 0.01 0.08 -0.08 -0.01 0.03 0.00 -0.01 62 6 0.03 0.01 0.03 0.05 -0.01 0.06 -0.02 0.00 -0.03 63 1 0.05 0.00 0.05 0.16 -0.05 0.21 -0.05 0.01 -0.07 64 1 0.01 -0.01 0.00 -0.01 -0.10 0.00 -0.01 0.02 -0.01 65 1 0.04 -0.01 0.03 0.01 -0.09 0.01 -0.01 0.02 -0.01 66 6 0.00 -0.02 -0.01 0.05 0.01 -0.08 -0.02 0.00 0.03 67 1 -0.02 -0.07 0.01 0.00 -0.10 -0.03 0.00 0.03 0.02 68 1 0.05 -0.02 -0.09 0.14 0.00 -0.24 -0.04 0.00 0.08 69 1 -0.02 -0.06 0.01 0.03 -0.07 -0.05 0.00 0.02 0.01 70 6 -0.01 0.00 0.01 0.03 0.03 -0.07 0.02 0.00 -0.03 71 1 -0.02 0.00 0.02 -0.04 0.07 -0.01 0.00 0.00 -0.02 72 1 0.00 -0.01 0.00 -0.05 0.08 -0.01 0.02 0.00 -0.04 73 1 -0.01 -0.01 0.01 0.07 0.09 -0.22 0.01 0.00 -0.04 74 6 0.01 -0.01 0.00 0.06 0.02 0.07 0.02 0.00 0.02 75 1 0.03 -0.02 0.01 -0.02 0.06 0.04 0.02 0.00 0.03 76 1 0.02 -0.01 0.01 0.00 0.06 0.05 -0.01 0.00 0.01 77 1 -0.01 -0.02 -0.02 0.13 0.06 0.18 0.02 -0.01 0.04 78 6 -0.04 0.02 0.00 -0.08 0.03 0.01 0.02 -0.01 0.00 79 1 -0.07 -0.03 -0.03 -0.05 -0.08 0.00 0.01 0.03 0.00 80 1 0.01 0.00 -0.03 -0.07 -0.07 0.01 0.01 0.03 0.00 81 1 -0.09 0.02 0.05 -0.26 0.08 0.04 0.08 -0.03 -0.01 82 6 0.01 0.01 0.00 -0.05 -0.05 0.01 -0.01 0.03 0.00 83 1 0.01 0.01 0.01 -0.17 -0.18 0.02 -0.07 -0.04 0.03 84 1 -0.01 0.00 -0.01 -0.09 0.05 0.01 -0.04 0.08 0.00 85 1 0.02 0.02 -0.02 -0.07 0.06 0.01 -0.02 0.07 0.00 86 1 0.07 0.08 -0.10 -0.09 -0.05 0.06 -0.21 -0.08 0.09 87 1 -0.04 0.07 0.07 0.03 -0.06 -0.07 0.05 -0.11 -0.15 73 74 75 A A A Frequencies -- 588.2704 601.4614 605.7056 Red. masses -- 4.4252 4.3509 4.3607 Frc consts -- 0.9023 0.9273 0.9426 IR Inten -- 140.8402 18.3815 8.9209 Atom AN X Y Z X Y Z X Y Z 1 25 -0.04 0.01 -0.01 -0.02 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 0.06 0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 4 8 0.10 -0.09 0.02 0.03 -0.02 0.01 0.02 0.01 0.00 5 7 -0.04 -0.01 0.08 0.02 -0.02 0.00 -0.03 0.01 0.06 6 7 -0.02 0.14 0.12 0.01 0.05 0.04 0.00 0.00 0.03 7 6 0.04 -0.03 -0.03 -0.01 0.00 0.00 0.03 0.00 -0.01 8 6 -0.01 -0.01 -0.04 -0.03 -0.01 -0.13 0.07 0.02 0.27 9 6 -0.03 0.05 0.02 0.00 0.00 -0.03 0.01 0.04 0.06 10 1 -0.01 0.04 0.08 0.01 0.00 0.04 0.00 0.03 -0.06 11 6 -0.07 0.02 0.00 0.02 0.00 0.06 -0.08 0.00 -0.14 12 6 -0.01 0.00 0.01 -0.03 0.00 -0.08 0.03 0.00 0.18 13 1 0.04 0.05 0.02 -0.07 -0.01 -0.21 0.14 0.04 0.50 14 6 0.00 -0.06 0.02 0.03 0.01 0.11 -0.07 -0.04 -0.26 15 6 -0.08 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 0.02 16 1 -0.16 -0.06 -0.08 -0.03 0.04 -0.12 0.01 -0.09 0.23 17 6 0.04 0.00 -0.03 0.01 -0.01 -0.03 0.01 0.02 -0.03 18 1 0.16 0.01 -0.09 0.03 -0.01 -0.04 0.06 0.06 -0.05 19 6 0.10 -0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 20 1 0.01 -0.09 -0.11 0.03 -0.02 -0.01 0.03 -0.04 0.01 21 1 0.21 0.02 -0.07 0.03 0.02 -0.01 -0.01 0.00 0.01 22 6 0.00 0.00 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 23 1 -0.16 0.16 0.08 -0.05 0.06 0.02 -0.01 0.00 0.01 24 1 -0.04 -0.07 -0.22 -0.02 -0.02 -0.07 -0.01 -0.01 -0.01 25 6 0.03 -0.08 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 26 1 -0.05 -0.01 -0.16 0.02 -0.02 -0.03 -0.02 0.01 -0.01 27 1 -0.04 -0.26 0.05 -0.01 -0.05 0.02 -0.01 -0.02 0.01 28 6 0.04 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.02 0.00 29 1 0.01 0.04 -0.02 -0.02 -0.02 -0.01 0.04 0.05 0.02 30 1 0.07 -0.11 -0.02 0.00 -0.04 -0.01 -0.01 -0.01 0.01 31 6 -0.02 0.05 -0.08 0.00 0.00 -0.01 0.02 0.01 -0.04 32 1 0.03 0.03 -0.11 0.04 -0.03 -0.03 0.07 0.00 -0.07 33 6 -0.04 0.18 0.00 0.00 0.08 0.02 -0.01 0.01 0.02 34 1 -0.01 0.17 -0.23 0.03 0.08 0.24 0.00 0.01 0.11 35 6 -0.08 0.09 0.10 -0.06 0.04 -0.26 -0.03 0.01 -0.12 36 6 -0.07 -0.03 -0.03 -0.02 -0.02 0.16 -0.02 -0.01 0.07 37 1 0.02 -0.05 -0.12 0.04 -0.05 0.51 0.01 -0.02 0.22 38 6 -0.07 -0.05 0.03 -0.05 0.00 -0.14 -0.03 -0.01 -0.05 39 6 0.10 -0.09 -0.02 0.05 -0.04 0.05 0.01 -0.02 0.02 40 1 0.16 -0.04 0.07 0.06 0.00 -0.09 0.01 0.00 -0.06 41 6 0.07 -0.02 -0.12 0.07 -0.04 0.28 0.02 -0.01 0.13 42 6 0.06 0.03 -0.03 0.02 0.01 0.02 0.01 0.01 0.01 43 8 0.01 -0.06 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 44 1 -0.09 0.05 0.07 -0.07 0.06 -0.21 -0.04 0.01 -0.08 45 1 -0.07 0.01 0.01 0.04 0.00 0.12 -0.10 -0.02 -0.25 46 6 0.00 0.10 0.02 0.00 0.01 0.00 0.00 0.01 0.00 47 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 48 1 -0.04 0.10 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.02 49 6 0.05 0.02 -0.03 0.00 0.00 -0.01 0.01 0.01 0.00 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.04 -0.05 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 52 6 -0.03 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 -0.02 -0.08 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 54 6 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 55 1 0.02 -0.05 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 56 6 -0.05 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 57 1 0.00 0.02 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 58 1 0.04 0.04 0.02 0.01 0.00 0.02 0.00 0.01 -0.02 59 1 -0.05 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 60 6 -0.02 -0.04 0.02 -0.01 -0.01 -0.06 0.00 0.01 -0.03 61 6 0.02 -0.02 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 62 6 0.00 0.01 0.00 -0.07 -0.04 -0.08 -0.02 -0.02 -0.02 63 1 -0.04 0.03 -0.09 -0.03 -0.06 0.01 0.01 -0.03 0.04 64 1 0.03 0.05 0.00 -0.10 -0.08 -0.07 -0.04 -0.05 -0.02 65 1 0.04 0.06 0.04 -0.13 -0.09 -0.13 -0.07 -0.04 -0.05 66 6 -0.04 -0.02 0.06 0.04 0.05 -0.05 0.02 0.03 -0.04 67 1 -0.03 -0.01 0.04 0.07 0.11 -0.03 0.03 0.04 -0.02 68 1 -0.05 -0.02 0.06 0.00 0.04 0.10 0.01 0.02 0.01 69 1 -0.05 -0.03 0.06 0.10 0.14 -0.11 0.05 0.06 -0.06 70 6 0.01 0.01 -0.02 -0.02 0.01 0.03 0.06 -0.01 -0.08 71 1 -0.02 0.01 0.00 -0.06 0.01 0.06 0.13 -0.03 -0.15 72 1 -0.01 0.01 -0.02 -0.05 0.02 0.02 0.09 -0.03 -0.06 73 1 0.01 0.02 -0.05 -0.02 0.02 -0.03 0.05 -0.03 0.02 74 6 0.03 0.00 0.02 0.04 -0.01 0.03 -0.07 0.02 -0.05 75 1 0.02 0.00 0.02 0.06 -0.02 0.03 -0.15 0.05 -0.04 76 1 0.02 0.01 0.02 0.07 -0.03 0.05 -0.18 0.04 -0.10 77 1 0.03 0.00 0.04 0.02 -0.02 -0.02 -0.01 0.06 0.08 78 6 0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 79 1 -0.02 0.09 -0.01 0.08 -0.03 0.04 0.04 -0.03 0.01 80 1 0.04 0.05 -0.02 -0.06 0.07 0.06 -0.03 0.02 0.03 81 1 0.12 -0.02 -0.03 0.06 -0.02 0.05 -0.01 0.00 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 83 1 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.05 84 1 -0.02 0.02 0.00 -0.02 -0.03 -0.02 0.04 0.06 0.04 85 1 0.00 0.03 0.00 0.01 0.05 -0.02 -0.03 -0.10 0.05 86 1 -0.17 -0.03 0.05 -0.02 0.00 0.00 -0.03 0.01 -0.01 87 1 0.05 -0.08 -0.08 0.00 -0.01 -0.02 0.00 0.00 -0.03 76 77 78 A A A Frequencies -- 629.6678 646.9046 657.1220 Red. masses -- 6.3952 5.8811 6.0778 Frc consts -- 1.4939 1.4501 1.5463 IR Inten -- 12.0994 29.8057 13.9412 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 -0.02 0.03 0.01 0.03 0.01 -0.05 0.03 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 -0.06 0.25 -0.07 -0.15 0.17 -0.02 4 8 0.00 0.00 0.00 0.11 -0.19 0.01 -0.01 0.23 -0.01 5 7 0.00 0.01 0.00 -0.10 0.05 0.05 -0.09 -0.05 0.07 6 7 0.00 0.01 0.01 -0.09 -0.14 -0.01 0.12 0.05 -0.06 7 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.05 -0.06 0.02 8 6 -0.01 0.00 0.00 -0.04 -0.04 0.02 -0.01 -0.06 0.04 9 6 -0.01 -0.01 0.00 -0.10 -0.03 0.00 -0.02 -0.07 -0.01 10 1 -0.01 -0.01 0.01 -0.15 -0.02 -0.04 -0.15 -0.03 -0.06 11 6 -0.01 0.00 0.00 -0.01 0.03 0.04 0.16 0.07 -0.02 12 6 0.00 0.00 0.01 0.14 -0.03 -0.07 0.18 0.04 -0.07 13 1 -0.01 -0.01 0.01 0.22 0.05 -0.15 0.20 0.05 -0.11 14 6 0.00 0.01 0.00 0.11 -0.11 0.03 0.09 -0.05 -0.01 15 6 0.00 0.02 0.00 -0.06 -0.05 0.02 -0.07 -0.05 0.03 16 1 0.00 0.02 0.00 -0.20 -0.17 -0.02 -0.18 -0.13 -0.01 17 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.05 -0.07 -0.03 18 1 0.01 0.01 0.00 0.04 -0.01 -0.03 -0.08 -0.07 -0.01 19 6 0.00 0.00 0.00 0.05 -0.03 0.00 -0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.06 -0.07 0.00 0.01 0.01 0.03 21 1 0.01 -0.01 0.00 0.05 -0.05 0.00 -0.06 0.05 0.03 22 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.04 0.01 24 1 0.00 0.00 0.00 -0.04 -0.06 0.02 -0.01 0.01 -0.02 25 6 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.01 0.00 26 1 0.00 -0.01 0.00 -0.07 0.06 0.02 0.00 0.02 -0.02 27 1 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.00 28 6 0.00 -0.01 0.00 0.05 0.06 0.01 0.00 0.01 0.00 29 1 0.00 0.00 0.01 0.04 0.10 0.01 -0.04 -0.01 -0.05 30 1 -0.01 -0.02 0.00 0.04 0.10 0.01 0.06 0.06 -0.03 31 6 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.06 -0.03 0.02 32 1 -0.01 0.00 0.00 0.06 0.05 -0.03 0.09 -0.03 0.00 33 6 0.00 0.02 0.00 -0.08 -0.07 0.01 0.09 0.03 -0.01 34 1 0.00 0.01 -0.01 -0.22 -0.02 0.06 0.21 -0.01 0.00 35 6 -0.01 0.00 0.00 0.06 0.11 -0.04 -0.06 -0.09 0.03 36 6 -0.01 -0.01 0.00 0.13 0.12 0.02 -0.19 -0.09 0.00 37 1 -0.01 -0.01 0.00 0.24 0.10 0.08 -0.25 -0.08 -0.06 38 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.13 0.00 0.03 39 6 0.02 0.00 0.00 -0.17 -0.02 0.03 0.10 -0.03 -0.02 40 1 0.02 0.00 0.00 -0.20 -0.06 0.06 0.16 0.05 -0.06 41 6 0.01 0.00 0.00 -0.10 0.01 0.02 0.07 -0.04 0.00 42 6 0.00 0.00 0.00 0.01 0.06 0.01 0.06 -0.03 -0.01 43 8 0.00 0.02 0.04 -0.02 -0.03 -0.04 0.00 -0.02 -0.04 44 1 0.00 0.02 0.00 0.03 -0.26 -0.03 -0.18 0.19 0.03 45 1 -0.01 0.00 -0.01 -0.06 0.19 0.04 0.13 0.22 -0.02 46 6 -0.01 0.02 -0.01 -0.01 0.04 0.00 -0.01 0.02 0.00 47 6 -0.01 0.00 0.06 -0.02 0.02 -0.04 -0.01 0.01 -0.02 48 1 -0.02 0.04 -0.07 -0.01 0.03 0.03 -0.01 0.02 0.02 49 6 -0.09 0.10 0.02 0.01 0.01 0.00 0.00 0.01 0.00 50 6 -0.30 0.00 0.08 -0.02 0.00 0.00 -0.01 0.00 0.00 51 6 0.05 0.30 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 52 6 -0.04 -0.35 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 53 1 -0.26 0.15 0.03 -0.01 -0.01 0.04 -0.01 -0.01 0.01 54 6 0.34 0.00 -0.09 0.03 -0.01 -0.01 0.01 0.00 0.00 55 1 -0.10 0.27 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 56 6 0.09 -0.11 -0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.00 57 1 0.12 -0.31 -0.05 0.01 -0.02 0.02 0.00 -0.01 0.01 58 1 0.29 -0.15 -0.11 0.04 0.00 0.01 0.02 0.00 0.00 59 1 -0.18 0.20 0.03 -0.03 0.01 0.02 -0.02 0.01 -0.01 60 6 0.00 -0.01 0.00 0.02 0.02 0.00 0.00 0.03 0.00 61 6 0.01 -0.01 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 62 6 0.00 0.00 -0.01 0.02 0.01 0.03 0.02 -0.01 0.02 63 1 -0.01 0.00 -0.01 0.01 0.01 0.05 0.07 -0.02 0.05 64 1 0.00 0.00 -0.01 0.03 0.02 0.07 -0.01 -0.04 -0.02 65 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 -0.02 0.01 66 6 0.00 0.00 0.01 0.01 0.03 -0.04 0.02 -0.01 -0.02 67 1 0.00 0.00 0.01 0.02 0.05 -0.06 0.00 -0.05 0.01 68 1 0.00 0.00 0.01 -0.02 0.04 -0.04 0.07 -0.01 -0.07 69 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 -0.02 -0.02 70 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.02 0.04 71 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.02 72 1 0.00 0.01 0.00 0.03 -0.04 -0.05 0.03 -0.05 0.00 73 1 0.01 0.01 -0.01 -0.03 -0.05 0.02 -0.07 -0.07 0.13 74 6 0.01 0.00 0.01 0.00 -0.01 0.00 -0.05 -0.01 -0.04 75 1 0.00 0.00 0.00 0.03 -0.03 0.04 0.00 -0.04 -0.01 76 1 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.03 -0.03 -0.04 77 1 0.01 0.00 0.01 -0.03 -0.04 -0.02 -0.09 -0.05 -0.10 78 6 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.06 0.04 0.01 79 1 0.00 0.01 0.00 0.04 -0.08 -0.02 -0.06 0.04 0.01 80 1 0.00 0.01 0.00 0.04 -0.07 -0.01 -0.06 0.04 0.01 81 1 0.01 0.00 0.00 -0.05 0.00 0.01 -0.06 0.04 0.01 82 6 0.00 -0.01 0.00 0.03 0.05 0.00 0.04 0.08 0.00 83 1 -0.01 -0.01 0.00 0.01 0.04 -0.01 0.07 0.12 -0.02 84 1 -0.01 0.00 0.00 0.03 0.07 0.00 0.06 0.05 0.00 85 1 0.00 0.00 0.00 0.02 0.07 0.00 0.04 0.05 0.00 86 1 0.03 -0.04 0.11 -0.12 0.04 -0.06 -0.07 0.03 -0.04 87 1 0.01 -0.01 0.06 -0.03 0.01 -0.08 -0.03 0.01 -0.05 79 80 81 A A A Frequencies -- 671.6638 677.1470 693.1734 Red. masses -- 5.0162 5.1038 3.1205 Frc consts -- 1.3333 1.3788 0.8834 IR Inten -- 595.4807 34.5693 91.1393 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.05 0.11 0.05 0.00 0.01 -0.01 0.04 -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 -0.14 0.03 -0.08 0.00 0.01 -0.05 -0.11 0.06 4 8 0.04 -0.02 0.00 -0.18 0.03 0.01 0.06 -0.08 0.00 5 7 0.06 -0.07 0.02 -0.04 -0.06 0.05 -0.02 -0.06 0.04 6 7 0.02 -0.01 -0.03 -0.13 0.06 0.07 0.00 -0.02 0.01 7 6 -0.02 -0.01 0.02 -0.04 -0.03 0.01 -0.05 -0.03 0.02 8 6 0.05 0.01 -0.03 0.02 -0.03 0.02 0.02 -0.04 0.01 9 6 0.10 0.04 -0.02 0.04 -0.01 -0.02 0.07 -0.02 -0.01 10 1 0.11 0.05 0.02 -0.03 0.01 -0.03 -0.02 0.01 0.01 11 6 0.07 0.01 -0.03 0.11 0.05 -0.02 0.14 0.04 -0.04 12 6 -0.07 0.05 0.02 0.05 0.05 -0.02 0.00 0.07 0.01 13 1 -0.11 0.01 0.05 0.04 0.03 -0.02 -0.05 0.02 0.05 14 6 -0.05 0.01 0.01 0.01 -0.02 -0.01 -0.03 0.03 -0.02 15 6 0.03 -0.04 -0.01 -0.05 -0.04 0.03 -0.05 -0.01 0.03 16 1 0.05 0.01 -0.06 -0.10 -0.06 -0.02 -0.06 0.01 -0.02 17 6 -0.02 -0.04 -0.01 -0.03 -0.05 -0.03 -0.03 -0.05 -0.04 18 1 -0.05 0.00 0.00 0.09 -0.06 -0.09 -0.03 -0.03 -0.04 19 6 -0.03 0.01 0.00 0.07 -0.04 0.01 0.01 0.00 -0.01 20 1 -0.02 0.03 0.01 -0.04 -0.04 -0.10 0.03 0.00 0.02 21 1 -0.05 0.05 0.01 0.19 0.03 -0.06 -0.03 0.04 0.02 22 6 0.00 0.03 0.01 0.03 -0.01 0.02 0.01 0.02 0.01 23 1 0.00 0.03 0.01 -0.14 0.18 0.08 -0.03 0.06 0.02 24 1 0.00 0.03 0.00 -0.04 -0.11 -0.24 -0.02 -0.02 -0.04 25 6 0.00 0.01 0.00 0.03 -0.01 0.02 0.00 0.02 0.01 26 1 0.01 0.01 -0.02 -0.09 0.09 -0.19 -0.03 0.05 -0.06 27 1 -0.01 0.00 0.00 -0.04 -0.24 0.04 -0.02 -0.05 0.01 28 6 0.00 0.00 0.00 0.05 0.05 0.00 0.02 0.03 0.01 29 1 -0.02 -0.01 -0.02 0.02 0.03 -0.03 -0.03 0.02 -0.04 30 1 0.03 0.03 -0.02 0.09 -0.04 -0.02 0.08 0.06 -0.02 31 6 0.02 -0.02 0.01 -0.10 0.09 -0.07 0.01 -0.01 0.00 32 1 0.02 -0.01 0.01 -0.05 0.12 -0.09 0.07 0.02 -0.02 33 6 0.03 -0.03 0.00 -0.11 -0.02 0.03 0.00 0.00 -0.01 34 1 0.04 -0.04 0.03 -0.10 -0.03 -0.04 -0.04 0.01 0.00 35 6 0.02 -0.01 0.00 0.01 -0.03 -0.02 0.01 0.04 0.00 36 6 0.01 0.03 0.00 0.12 -0.06 -0.02 0.01 0.05 0.01 37 1 0.01 0.03 0.00 0.02 -0.04 0.03 0.07 0.03 0.01 38 6 -0.04 0.00 0.00 0.29 0.06 -0.02 -0.06 -0.02 0.00 39 6 -0.07 0.00 0.01 0.07 0.09 0.00 -0.04 -0.03 0.01 40 1 -0.06 0.01 0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.03 41 6 -0.03 -0.01 -0.01 0.00 0.07 0.03 -0.01 -0.01 -0.01 42 6 0.00 -0.02 0.00 -0.12 0.00 0.00 0.03 0.01 0.00 43 8 0.04 -0.15 -0.25 -0.01 -0.02 -0.03 0.00 0.02 0.06 44 1 -0.02 -0.06 0.00 0.29 0.07 0.00 -0.04 -0.07 0.00 45 1 0.11 -0.12 -0.01 0.11 0.05 -0.02 0.15 0.01 -0.04 46 6 -0.05 0.10 0.04 -0.01 0.01 0.00 0.02 -0.03 0.00 47 6 -0.08 0.07 -0.16 -0.01 0.01 -0.02 0.02 -0.01 0.04 48 1 -0.11 0.09 0.05 -0.01 0.00 0.02 0.02 -0.01 -0.05 49 6 0.03 0.04 -0.03 0.00 0.00 -0.01 0.02 -0.01 0.09 50 6 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.05 51 6 0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.05 52 6 -0.03 -0.05 0.00 0.00 -0.01 0.00 0.04 0.01 0.11 53 1 -0.01 -0.04 0.10 0.00 0.00 0.02 -0.11 0.01 -0.44 54 6 0.05 -0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.11 55 1 -0.01 -0.01 0.04 0.00 0.00 0.01 -0.11 0.03 -0.40 56 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 57 1 0.01 -0.04 0.08 0.00 -0.01 0.01 -0.04 0.01 -0.16 58 1 0.08 0.02 0.06 0.01 0.00 0.00 -0.05 0.00 -0.14 59 1 -0.06 0.01 0.06 -0.01 0.00 0.01 -0.10 0.02 -0.47 60 6 0.01 0.02 0.00 -0.02 -0.06 0.00 0.00 0.01 0.00 61 6 -0.02 0.02 0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 62 6 0.02 0.01 0.03 -0.06 -0.02 -0.08 0.01 0.01 0.02 63 1 0.03 0.00 0.05 -0.11 0.00 -0.14 0.02 0.01 0.03 64 1 0.02 0.00 0.03 -0.04 0.02 -0.07 0.01 0.00 0.02 65 1 0.02 0.00 0.02 -0.04 0.02 -0.06 0.01 0.00 0.01 66 6 0.01 0.01 -0.03 -0.04 -0.04 0.08 0.01 0.01 -0.02 67 1 0.01 0.00 -0.02 -0.02 0.01 0.06 0.00 0.01 -0.02 68 1 0.02 0.01 -0.05 -0.08 -0.04 0.16 0.01 0.01 -0.03 69 1 0.01 0.00 -0.02 -0.03 0.01 0.06 0.00 0.00 -0.01 70 6 -0.02 0.00 0.05 -0.02 0.00 0.04 -0.02 0.00 0.04 71 1 -0.01 0.00 0.03 0.00 -0.02 0.03 -0.01 -0.01 0.03 72 1 -0.02 0.00 0.05 0.00 -0.02 0.02 -0.01 -0.01 0.04 73 1 -0.03 0.00 0.07 -0.04 -0.02 0.09 -0.03 -0.01 0.08 74 6 -0.03 0.00 -0.03 -0.03 0.00 -0.04 -0.04 0.00 -0.04 75 1 -0.02 0.00 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 76 1 0.00 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 77 1 -0.04 0.00 -0.07 -0.05 -0.02 -0.07 -0.05 -0.01 -0.07 78 6 -0.02 0.01 0.00 0.06 -0.04 -0.01 -0.01 0.01 0.00 79 1 -0.02 -0.01 0.00 0.05 0.01 0.00 -0.01 -0.01 0.00 80 1 -0.01 -0.01 0.00 0.05 0.01 0.00 0.00 -0.01 0.00 81 1 -0.06 0.02 0.01 0.15 -0.07 -0.02 -0.03 0.01 0.00 82 6 0.01 0.01 0.00 0.02 0.04 0.00 0.02 0.03 0.00 83 1 0.05 0.06 -0.01 0.05 0.07 -0.01 0.04 0.06 -0.01 84 1 0.02 -0.03 0.00 0.03 0.02 0.00 0.03 0.02 0.00 85 1 0.02 -0.02 -0.01 0.02 0.02 0.00 0.02 0.01 0.00 86 1 -0.48 0.21 -0.34 -0.06 0.03 -0.05 0.14 -0.07 0.10 87 1 -0.17 0.08 -0.34 -0.02 0.01 -0.03 0.02 -0.01 0.06 82 83 84 A A A Frequencies -- 694.7075 735.0741 747.2843 Red. masses -- 2.5115 4.0806 4.1206 Frc consts -- 0.7141 1.2991 1.3558 IR Inten -- 165.8058 25.0794 9.4942 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.02 0.04 0.01 -0.02 -0.01 -0.01 -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 0.07 -0.04 -0.06 -0.02 0.01 0.00 0.02 0.00 4 8 -0.04 0.05 0.00 0.00 0.02 0.00 0.05 0.03 0.00 5 7 0.02 0.04 -0.03 -0.08 0.19 -0.04 0.00 -0.02 -0.01 6 7 0.00 0.01 -0.01 0.01 0.00 0.02 0.00 0.20 0.07 7 6 0.04 0.02 -0.02 0.00 -0.12 0.04 -0.01 0.01 -0.01 8 6 -0.01 0.03 0.00 0.09 -0.06 -0.05 -0.01 0.01 0.01 9 6 -0.04 0.02 0.00 0.11 0.11 -0.03 -0.01 -0.01 0.00 10 1 0.01 0.00 -0.03 0.08 0.13 0.00 -0.01 -0.01 -0.02 11 6 -0.09 -0.03 0.03 0.01 0.03 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.00 -0.12 0.06 0.03 0.02 -0.01 0.00 13 1 0.02 -0.01 -0.05 -0.09 0.09 -0.03 0.01 -0.01 -0.03 14 6 0.02 -0.02 0.01 -0.03 -0.15 0.04 0.01 0.01 0.00 15 6 0.04 0.00 -0.02 0.02 -0.13 -0.04 0.00 0.01 -0.01 16 1 0.04 -0.01 0.01 -0.10 -0.28 0.04 0.02 0.02 0.02 17 6 0.02 0.03 0.03 0.08 0.18 0.12 -0.03 -0.01 0.05 18 1 0.02 0.02 0.03 0.16 0.14 0.08 0.09 -0.05 -0.01 19 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 0.04 20 1 -0.02 0.00 -0.01 -0.08 -0.09 -0.07 -0.24 0.03 -0.16 21 1 0.02 -0.03 -0.01 0.16 -0.13 -0.06 0.24 0.03 -0.10 22 6 0.00 -0.01 -0.01 -0.03 -0.06 -0.02 0.04 -0.04 0.02 23 1 0.02 -0.04 -0.01 0.09 -0.15 -0.06 -0.12 0.15 0.07 24 1 0.01 0.01 0.03 0.04 0.03 0.13 0.02 -0.08 -0.25 25 6 0.00 -0.01 0.00 -0.02 -0.05 -0.02 0.06 -0.04 0.01 26 1 0.02 -0.03 0.04 0.02 -0.12 0.21 -0.04 0.03 -0.12 27 1 0.01 0.03 -0.01 0.06 0.18 -0.04 -0.02 -0.17 0.03 28 6 -0.01 -0.02 -0.01 0.01 -0.03 -0.04 -0.02 0.00 -0.03 29 1 0.02 -0.01 0.03 0.21 0.09 0.19 0.09 -0.06 0.06 30 1 -0.05 -0.04 0.02 -0.24 -0.13 0.10 -0.11 -0.21 0.02 31 6 -0.01 0.01 0.00 0.02 0.02 -0.07 -0.15 0.14 -0.09 32 1 -0.04 -0.02 0.01 -0.07 -0.07 -0.02 -0.19 0.07 -0.07 33 6 0.00 0.00 0.01 0.01 0.00 0.01 0.06 -0.09 0.02 34 1 0.03 -0.01 0.00 0.02 0.00 -0.03 0.25 -0.16 -0.08 35 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.11 -0.12 -0.03 36 6 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.06 0.10 -0.01 37 1 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.11 0.06 38 6 0.04 0.02 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 39 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.14 0.05 0.01 40 1 0.01 0.00 -0.02 0.01 0.01 -0.02 -0.10 0.09 0.02 41 6 0.00 0.01 0.01 0.00 -0.01 0.02 -0.05 -0.12 0.02 42 6 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.07 -0.12 -0.02 43 8 0.00 -0.03 -0.05 -0.01 0.02 0.02 -0.01 0.01 0.01 44 1 0.03 0.05 0.00 -0.01 0.00 0.00 0.03 -0.18 0.04 45 1 -0.11 -0.01 0.01 0.06 -0.19 -0.05 -0.01 0.03 -0.02 46 6 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 47 6 -0.01 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 48 1 -0.04 0.03 -0.05 0.00 -0.01 -0.01 0.01 -0.01 0.01 49 6 0.03 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.03 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.12 0.00 -0.46 0.00 0.00 0.00 0.00 0.00 -0.01 54 6 0.04 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.14 0.04 -0.46 0.00 0.00 0.01 0.00 0.00 0.00 56 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 58 1 -0.03 0.01 -0.12 0.00 0.00 0.01 0.00 0.00 -0.01 59 1 -0.14 0.03 -0.52 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 62 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 0.08 63 1 -0.01 0.00 -0.02 0.00 0.00 0.01 0.08 0.01 0.10 64 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.01 0.08 65 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.08 66 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.05 0.04 -0.09 67 1 0.00 0.00 0.01 0.00 0.00 0.00 0.05 0.03 -0.08 68 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.10 69 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.07 0.04 -0.11 70 6 0.02 0.00 -0.03 -0.05 -0.01 0.09 0.01 0.00 -0.01 71 1 0.01 0.01 -0.02 -0.05 -0.01 0.10 0.01 0.00 -0.01 72 1 0.00 0.01 -0.02 -0.05 -0.01 0.09 0.01 0.00 -0.01 73 1 0.02 0.01 -0.05 -0.06 -0.01 0.11 0.01 0.00 -0.01 74 6 0.02 0.00 0.02 -0.06 0.00 -0.07 0.01 0.00 0.01 75 1 0.01 0.00 0.02 -0.05 -0.01 -0.06 0.01 0.00 0.01 76 1 0.01 0.01 0.02 -0.05 -0.02 -0.06 0.01 0.00 0.01 77 1 0.03 0.01 0.04 -0.08 -0.01 -0.10 0.01 0.00 0.01 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.06 0.02 79 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.06 0.02 80 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.07 0.02 81 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.11 0.06 0.02 82 6 -0.01 -0.02 0.00 0.05 0.09 -0.01 -0.01 -0.01 0.00 83 1 -0.03 -0.04 0.00 0.07 0.11 -0.02 -0.01 -0.01 0.00 84 1 -0.02 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.01 0.00 85 1 -0.01 -0.01 0.00 0.05 0.09 -0.01 -0.01 -0.02 0.00 86 1 -0.08 0.04 -0.06 0.03 -0.02 0.03 0.02 0.00 0.01 87 1 -0.08 0.05 -0.12 0.00 0.00 0.00 0.02 -0.01 0.04 85 86 87 A A A Frequencies -- 772.4176 779.5074 786.8330 Red. masses -- 1.6743 1.5651 1.8524 Frc consts -- 0.5886 0.5603 0.6757 IR Inten -- 17.1025 98.5394 81.6206 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 0.00 0.00 0.00 -0.02 0.01 -0.05 4 8 0.00 0.00 0.00 -0.01 0.01 -0.04 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 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.02 0.21 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.01 0.46 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.11 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.03 0.48 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -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 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 27 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 35 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.04 -0.03 0.53 0.00 0.00 0.01 38 6 0.00 0.00 0.00 -0.01 0.01 -0.10 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.04 -0.04 0.41 0.00 0.00 0.00 41 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.02 -0.01 0.17 0.00 0.00 0.00 43 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.06 -0.04 0.70 0.00 0.00 0.01 45 1 0.00 0.00 0.01 0.00 0.00 0.00 0.16 0.02 0.65 46 6 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.11 0.08 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.03 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.01 50 6 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 51 6 -0.05 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.04 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.02 0.01 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 56 6 -0.01 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.12 -0.04 0.51 0.00 0.00 0.01 0.01 0.00 0.02 58 1 0.10 -0.07 0.52 0.00 0.00 0.01 0.00 0.00 0.00 59 1 0.12 -0.01 0.37 0.00 0.00 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 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 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 -0.01 0.01 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 -0.01 0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 73 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.03 -0.01 0.02 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 0.00 -0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 82 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 -0.02 -0.02 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 86 1 0.08 -0.06 0.09 0.00 0.00 0.00 0.01 0.00 0.00 87 1 -0.07 0.06 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 88 89 90 A A A Frequencies -- 811.0332 816.9586 821.3499 Red. masses -- 3.4782 2.2849 3.3033 Frc consts -- 1.3480 0.8985 1.3130 IR Inten -- 2.6349 2.7350 2.5463 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.05 5 7 0.00 0.00 0.00 0.01 0.05 0.01 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 -0.01 7 6 0.00 0.00 -0.01 0.00 -0.04 -0.05 0.00 -0.01 -0.02 8 6 0.00 0.00 0.00 0.04 -0.04 0.05 0.01 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 10 1 -0.01 0.00 -0.01 0.00 0.02 0.06 0.00 0.00 0.01 11 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 0.01 -0.03 -0.01 0.00 -0.01 13 1 -0.01 0.00 -0.01 0.01 0.02 0.14 0.00 0.00 0.04 14 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.01 0.00 16 1 0.00 0.00 0.00 -0.03 0.02 -0.08 -0.01 0.01 -0.02 17 6 0.00 0.00 0.00 0.02 0.04 -0.08 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.06 0.11 -0.04 -0.02 0.02 0.00 19 6 0.00 0.00 -0.01 0.11 0.02 -0.09 0.02 0.01 -0.03 20 1 0.03 0.00 0.02 0.43 0.01 0.21 0.13 0.01 0.07 21 1 -0.02 -0.02 0.01 -0.26 -0.07 0.12 -0.10 -0.04 0.04 22 6 0.00 0.00 0.00 0.03 -0.01 -0.06 0.00 0.01 -0.02 23 1 0.00 -0.01 0.00 0.02 -0.13 -0.05 0.03 -0.07 -0.03 24 1 0.00 0.01 0.01 0.00 -0.04 0.04 0.00 0.01 0.06 25 6 0.00 0.00 0.00 -0.02 -0.03 0.06 -0.01 0.00 0.02 26 1 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.03 27 1 0.00 -0.02 0.00 0.00 -0.15 0.04 0.01 -0.06 0.01 28 6 0.00 0.00 0.00 -0.10 -0.04 0.07 -0.02 -0.01 0.03 29 1 -0.02 -0.01 -0.01 -0.38 -0.13 -0.22 -0.13 -0.02 -0.08 30 1 0.02 0.00 -0.01 0.25 0.06 -0.12 0.11 0.02 -0.04 31 6 0.00 0.00 0.00 -0.03 0.01 0.08 0.00 -0.01 0.02 32 1 0.00 0.01 0.01 -0.01 0.09 0.07 -0.02 0.03 0.03 33 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 34 1 0.00 0.00 0.00 0.01 0.00 0.06 -0.03 0.01 -0.20 35 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.02 0.00 0.19 36 6 0.00 0.00 0.00 0.02 0.02 0.03 0.00 0.03 -0.14 37 1 0.00 0.00 0.00 0.00 0.03 -0.07 0.06 0.00 0.38 38 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.10 40 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 0.10 41 6 0.00 0.00 0.00 -0.01 -0.04 -0.05 0.03 -0.04 0.24 42 6 0.00 0.00 0.00 0.01 -0.03 0.05 -0.03 0.01 -0.26 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 -0.01 0.02 -0.02 -0.12 0.07 -0.06 0.66 45 1 0.00 0.00 -0.02 0.04 -0.05 0.23 0.01 -0.01 0.06 46 6 -0.09 -0.18 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 47 6 -0.10 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.08 -0.18 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 49 6 0.03 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.06 0.17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 6 0.13 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.04 0.22 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.06 0.14 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 54 6 0.19 -0.06 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.06 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.11 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.25 0.27 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 58 1 0.30 0.15 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 59 1 -0.05 -0.11 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.01 0.01 61 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 62 6 0.00 0.00 0.00 0.03 0.00 0.04 -0.02 0.00 -0.02 63 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.06 64 1 0.00 0.00 0.00 0.06 0.03 0.06 -0.05 -0.05 -0.04 65 1 0.00 0.00 0.00 0.05 0.03 0.06 -0.04 -0.05 -0.05 66 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 -0.04 67 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.05 0.07 -0.06 68 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.06 69 1 0.00 0.00 0.00 0.03 0.02 -0.05 0.05 0.08 -0.08 70 6 0.00 0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 71 1 0.00 0.00 0.01 -0.04 0.00 0.06 -0.01 0.00 0.01 72 1 0.00 0.00 0.00 -0.03 0.00 0.05 -0.01 0.00 0.01 73 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 74 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 -0.01 0.00 -0.01 75 1 -0.01 0.00 0.00 -0.09 0.02 -0.06 -0.02 0.00 -0.01 76 1 -0.01 0.00 -0.01 -0.09 0.01 -0.07 -0.02 0.00 -0.02 77 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.01 78 6 0.00 0.00 0.00 -0.04 0.02 0.01 -0.01 0.01 0.00 79 1 0.00 0.00 0.00 -0.06 0.07 0.01 -0.01 0.01 0.01 80 1 0.00 0.00 0.00 -0.05 0.06 0.01 -0.02 0.03 0.01 81 1 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 82 6 0.00 0.00 0.00 0.03 0.04 0.00 0.01 0.01 0.00 83 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 84 1 0.00 0.01 0.00 0.02 0.10 0.00 0.00 0.02 0.00 85 1 0.00 0.01 0.00 0.02 0.10 0.00 0.00 0.02 0.00 86 1 0.20 0.17 -0.22 -0.01 -0.01 0.01 -0.01 0.00 0.00 87 1 -0.32 0.21 0.37 0.01 -0.01 -0.01 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 824.7677 837.1555 843.8612 Red. masses -- 2.4412 3.1784 3.0071 Frc consts -- 0.9784 1.3124 1.2616 IR Inten -- 9.1133 47.9170 6.2119 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.01 -0.01 0.01 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 0.04 0.08 0.05 -0.04 -0.07 -0.03 0.03 4 8 0.02 0.00 0.00 0.08 0.01 0.00 0.09 0.01 -0.01 5 7 0.01 -0.02 -0.02 0.02 -0.02 0.00 -0.02 0.05 0.01 6 7 0.01 -0.01 0.00 0.02 0.03 0.00 0.01 0.06 0.00 7 6 -0.03 -0.01 -0.18 0.04 -0.01 0.03 -0.03 -0.01 -0.01 8 6 0.04 0.00 0.18 0.00 -0.09 -0.04 0.00 0.06 0.01 9 6 -0.02 -0.01 -0.08 -0.04 -0.06 0.03 0.04 0.05 -0.02 10 1 0.03 -0.01 0.18 -0.15 -0.03 0.01 0.11 0.03 -0.02 11 6 -0.01 0.00 -0.03 -0.02 0.00 0.01 0.02 0.00 0.00 12 6 -0.04 0.00 -0.11 -0.05 0.04 0.04 0.03 -0.02 -0.01 13 1 0.08 0.02 0.37 -0.10 0.01 -0.03 0.06 0.00 0.00 14 6 0.03 0.02 0.14 -0.03 0.04 -0.04 0.02 -0.04 0.01 15 6 0.00 0.01 0.00 -0.01 0.08 0.00 0.01 -0.06 0.00 16 1 -0.05 0.06 -0.15 0.09 0.13 0.06 -0.07 -0.11 -0.05 17 6 0.00 -0.01 0.03 -0.02 -0.03 0.00 0.00 0.04 -0.02 18 1 0.01 -0.06 0.02 -0.01 -0.02 0.00 -0.02 0.08 -0.01 19 6 -0.04 0.00 0.04 -0.02 -0.01 0.00 0.06 0.01 -0.04 20 1 -0.18 0.00 -0.09 -0.05 0.04 -0.01 0.21 0.01 0.10 21 1 0.12 0.04 -0.05 0.00 0.02 -0.01 -0.10 -0.04 0.05 22 6 -0.01 0.00 0.02 0.02 0.00 0.01 0.03 -0.02 -0.04 23 1 -0.01 0.06 0.02 -0.05 0.04 0.03 0.00 -0.06 -0.02 24 1 0.00 0.01 -0.03 0.00 -0.02 -0.07 0.02 -0.04 -0.03 25 6 0.00 0.00 -0.03 0.02 0.01 0.00 -0.01 -0.03 0.04 26 1 0.01 -0.02 0.06 -0.01 0.03 -0.06 -0.01 -0.01 -0.02 27 1 0.00 0.09 -0.02 -0.03 -0.05 0.02 0.00 -0.10 0.03 28 6 0.03 0.01 -0.03 -0.02 0.00 0.00 -0.07 -0.02 0.03 29 1 0.15 0.04 0.09 0.00 -0.04 -0.01 -0.19 -0.07 -0.10 30 1 -0.12 -0.02 0.05 -0.01 -0.03 -0.01 0.09 -0.01 -0.05 31 6 0.01 0.00 -0.02 -0.03 0.02 0.00 -0.04 0.04 0.02 32 1 0.00 -0.03 -0.01 -0.03 0.01 0.00 -0.04 0.05 0.02 33 6 0.01 -0.01 0.00 0.03 -0.06 0.00 0.03 -0.07 0.00 34 1 0.01 -0.01 -0.01 0.10 -0.08 -0.01 0.11 -0.10 -0.01 35 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.01 -0.06 0.00 36 6 -0.01 -0.01 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.00 37 1 -0.01 -0.01 0.00 -0.07 -0.05 0.01 -0.07 -0.04 0.01 38 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 39 6 0.00 0.00 0.00 -0.06 0.03 0.01 -0.07 0.03 0.01 40 1 -0.02 -0.01 0.00 -0.12 -0.03 0.01 -0.13 -0.03 0.01 41 6 0.00 0.02 0.01 -0.03 0.07 0.02 -0.03 0.07 0.01 42 6 0.00 0.01 0.00 0.03 0.02 -0.01 0.04 0.01 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 45 1 0.17 0.01 0.68 -0.06 0.01 -0.12 0.03 -0.03 0.02 46 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.01 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 0.01 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 0.00 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.02 0.00 0.03 0.10 0.02 0.03 0.12 0.02 61 6 0.01 -0.01 0.01 0.09 -0.10 -0.01 -0.07 0.08 0.01 62 6 -0.02 0.00 -0.02 -0.06 0.01 -0.09 -0.07 0.01 -0.09 63 1 0.00 -0.01 0.01 0.03 -0.02 0.04 0.04 -0.03 0.05 64 1 -0.03 -0.02 -0.03 -0.12 -0.07 -0.14 -0.14 -0.08 -0.15 65 1 -0.03 -0.01 -0.03 -0.11 -0.07 -0.14 -0.12 -0.07 -0.15 66 6 -0.01 0.00 0.02 -0.04 -0.01 0.09 -0.04 -0.01 0.10 67 1 -0.02 -0.02 0.03 -0.08 -0.09 0.10 -0.09 -0.10 0.10 68 1 0.00 0.00 -0.01 0.02 -0.01 -0.05 0.02 -0.01 -0.08 69 1 -0.02 -0.02 0.03 -0.10 -0.10 0.15 -0.11 -0.12 0.17 70 6 0.01 0.00 -0.02 -0.04 -0.03 0.12 0.02 0.02 -0.08 71 1 0.03 -0.02 -0.04 -0.15 0.03 0.22 0.11 -0.02 -0.16 72 1 0.04 -0.02 -0.03 -0.14 0.03 0.17 0.10 -0.03 -0.12 73 1 0.00 -0.02 0.04 0.01 0.04 -0.08 -0.01 -0.03 0.07 74 6 -0.03 -0.01 -0.04 -0.06 -0.03 -0.09 0.05 0.02 0.07 75 1 -0.09 0.02 -0.05 -0.17 0.02 -0.13 0.14 -0.02 0.10 76 1 -0.08 0.03 -0.06 -0.16 0.03 -0.14 0.13 -0.01 0.11 77 1 0.01 0.02 0.05 0.02 0.03 0.05 -0.02 -0.03 -0.05 78 6 0.03 -0.01 0.00 0.10 -0.03 -0.01 0.11 -0.03 -0.01 79 1 0.03 -0.04 -0.01 0.14 -0.18 -0.04 0.15 -0.20 -0.04 80 1 0.03 -0.04 -0.01 0.14 -0.19 -0.03 0.15 -0.21 -0.03 81 1 -0.02 0.00 0.00 -0.10 0.02 0.01 -0.13 0.03 0.02 82 6 0.01 0.01 0.00 0.09 0.10 -0.01 -0.07 -0.07 0.01 83 1 0.00 0.00 0.02 -0.10 -0.09 0.01 0.08 0.08 -0.01 84 1 0.01 0.02 0.00 0.03 0.27 0.00 -0.02 -0.21 0.00 85 1 0.00 0.01 0.00 0.04 0.29 0.01 -0.03 -0.21 -0.01 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 0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 94 95 96 A A A Frequencies -- 855.8198 867.6466 876.4558 Red. masses -- 1.3422 1.7777 1.5433 Frc consts -- 0.5792 0.7885 0.6985 IR Inten -- 10.8852 8.2823 61.0386 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 0.01 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 6 7 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 16 1 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.06 -0.01 0.04 0.03 0.00 0.01 18 1 -0.01 0.00 0.00 0.11 -0.02 0.01 0.05 -0.02 -0.01 19 6 0.00 0.00 0.00 -0.04 -0.07 -0.04 -0.01 -0.01 0.00 20 1 -0.01 0.00 -0.01 0.05 -0.13 0.03 -0.01 -0.04 -0.02 21 1 0.01 0.03 0.00 -0.10 -0.30 0.00 0.01 -0.04 -0.01 22 6 0.00 -0.01 0.00 -0.11 0.09 0.03 -0.04 0.03 0.00 23 1 0.00 0.02 0.00 0.05 -0.28 -0.01 0.07 -0.08 -0.04 24 1 0.00 -0.01 -0.02 -0.08 0.15 0.43 -0.02 0.07 0.16 25 6 0.00 -0.01 0.00 0.06 0.13 -0.01 0.00 0.01 -0.01 26 1 0.00 -0.02 0.03 0.01 0.23 -0.40 0.03 -0.01 -0.01 27 1 0.00 0.03 0.00 0.06 -0.28 -0.04 0.06 0.00 -0.04 28 6 0.00 0.00 0.00 0.07 -0.05 0.02 0.02 -0.02 0.01 29 1 0.00 0.01 0.00 0.02 -0.14 -0.05 -0.02 -0.03 -0.03 30 1 -0.01 0.02 0.00 0.19 -0.23 -0.05 0.07 -0.03 -0.02 31 6 0.00 0.00 0.00 -0.05 -0.02 -0.04 0.00 0.01 -0.01 32 1 0.01 0.01 0.00 -0.09 -0.05 -0.02 0.00 0.04 -0.01 33 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.04 -0.01 -0.05 0.01 -0.01 -0.02 35 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 45 1 0.00 0.00 -0.01 0.01 0.00 0.03 0.02 0.00 0.00 46 6 -0.04 0.04 -0.06 0.01 -0.01 0.02 -0.06 0.08 -0.11 47 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.05 0.01 48 1 0.13 -0.04 0.26 -0.06 0.01 -0.10 0.27 -0.07 0.50 49 6 0.02 0.00 0.05 -0.01 0.00 -0.02 0.03 0.00 0.08 50 6 -0.01 -0.02 -0.09 -0.01 0.00 -0.01 0.02 -0.02 0.03 51 6 0.02 0.00 0.07 0.00 0.00 0.02 -0.01 0.00 -0.05 52 6 -0.01 -0.01 -0.06 0.00 0.00 -0.01 0.00 -0.03 0.03 53 1 0.13 -0.02 0.44 0.03 0.00 0.11 -0.06 -0.02 -0.30 54 6 0.01 0.00 0.06 0.00 0.00 0.01 -0.01 0.01 -0.03 55 1 -0.14 0.04 -0.49 -0.03 0.01 -0.08 0.05 -0.01 0.15 56 6 -0.01 0.01 -0.02 0.00 0.00 0.01 -0.01 0.01 -0.04 57 1 0.10 -0.03 0.46 0.02 0.00 0.06 -0.06 -0.03 -0.10 58 1 -0.10 0.02 -0.34 -0.03 0.01 -0.12 0.09 -0.02 0.35 59 1 0.01 0.01 0.07 -0.01 0.00 -0.04 0.03 0.01 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 -0.01 0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 78 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 -0.01 0.00 0.00 0.00 0.00 81 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 82 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 0.01 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 86 1 -0.02 0.05 -0.07 0.01 -0.03 0.04 -0.06 0.13 -0.20 87 1 0.13 -0.07 0.17 -0.04 0.02 -0.07 0.24 -0.13 0.35 97 98 99 A A A Frequencies -- 881.9591 892.8601 896.4067 Red. masses -- 2.3906 2.7829 4.6378 Frc consts -- 1.0956 1.3071 2.1957 IR Inten -- 43.9591 82.3422 52.2316 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.06 -0.03 0.02 0.10 0.05 -0.03 0.13 0.07 -0.05 4 8 -0.07 -0.01 0.01 0.07 0.01 -0.01 -0.18 -0.01 0.02 5 7 0.01 0.08 0.00 0.00 0.06 0.00 -0.01 -0.01 0.00 6 7 0.04 -0.06 -0.01 0.02 -0.06 -0.01 0.00 0.01 0.00 7 6 -0.02 0.00 0.00 0.03 -0.02 -0.02 0.05 -0.01 -0.01 8 6 0.02 0.03 0.00 -0.02 -0.06 0.01 -0.03 -0.06 0.01 9 6 0.03 0.08 -0.01 -0.02 -0.11 0.00 -0.04 -0.14 0.01 10 1 0.11 0.05 -0.03 -0.13 -0.07 0.05 -0.18 -0.09 0.07 11 6 -0.07 -0.02 0.02 0.09 0.02 -0.02 0.11 0.03 -0.03 12 6 0.04 -0.06 -0.01 -0.12 0.10 0.03 -0.12 0.12 0.03 13 1 0.09 -0.01 -0.02 -0.20 0.03 0.05 -0.22 0.04 0.05 14 6 0.04 0.00 0.00 -0.04 -0.02 0.02 -0.05 -0.02 0.02 15 6 0.04 0.01 -0.01 0.03 -0.02 -0.02 0.00 -0.02 -0.02 16 1 -0.01 -0.02 -0.02 0.03 -0.04 0.03 0.05 -0.01 0.05 17 6 -0.07 0.01 0.01 -0.04 0.04 0.02 0.02 0.01 0.02 18 1 -0.14 0.10 0.04 -0.14 0.11 0.07 0.04 0.00 0.00 19 6 -0.01 -0.06 -0.02 0.01 -0.03 -0.04 0.01 0.02 -0.01 20 1 0.07 0.00 0.06 0.13 0.02 0.09 0.03 0.06 0.02 21 1 -0.11 0.00 0.04 -0.15 -0.01 0.05 -0.01 -0.05 0.00 22 6 0.07 -0.06 0.04 0.06 -0.06 0.02 0.00 0.00 -0.03 23 1 -0.28 0.11 0.17 -0.25 0.06 0.14 0.04 -0.07 -0.04 24 1 -0.05 -0.22 -0.30 -0.02 -0.18 -0.26 0.04 0.05 0.03 25 6 0.06 0.12 0.02 0.03 0.08 0.03 -0.01 -0.02 0.03 26 1 -0.10 0.26 -0.33 -0.09 0.19 -0.23 -0.03 -0.01 0.01 27 1 -0.20 -0.23 0.11 -0.20 -0.16 0.11 0.03 -0.05 0.01 28 6 0.00 0.03 -0.03 0.00 0.03 -0.03 -0.02 0.01 0.01 29 1 0.14 -0.06 0.08 0.15 0.00 0.11 -0.07 0.05 -0.03 30 1 -0.12 -0.08 0.04 -0.15 -0.06 0.05 0.04 -0.03 -0.02 31 6 -0.06 -0.04 0.01 -0.02 -0.05 0.01 -0.01 0.02 -0.02 32 1 -0.09 -0.14 0.02 -0.08 -0.15 0.04 -0.03 0.01 -0.01 33 6 0.04 0.01 -0.01 0.02 0.02 -0.01 0.01 -0.03 0.01 34 1 0.00 0.02 0.04 0.00 0.03 0.03 -0.01 -0.02 -0.02 35 6 0.03 0.02 0.00 -0.03 0.00 0.01 0.07 0.01 -0.02 36 6 0.01 0.07 0.00 -0.04 -0.10 -0.01 0.07 0.22 0.01 37 1 0.07 0.06 -0.02 -0.11 -0.09 0.02 0.23 0.19 -0.04 38 6 -0.07 -0.02 0.01 0.06 0.02 -0.01 -0.14 -0.04 0.01 39 6 0.06 -0.05 -0.01 -0.04 0.05 0.01 0.13 -0.13 -0.02 40 1 0.12 0.01 0.00 -0.09 0.00 0.02 0.26 0.01 -0.04 41 6 0.03 -0.01 -0.01 -0.03 0.03 0.01 0.08 -0.06 -0.03 42 6 -0.02 -0.01 0.00 0.01 0.03 0.00 -0.05 -0.06 0.01 43 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 44 1 -0.07 0.00 0.01 0.04 0.08 0.02 -0.13 -0.11 -0.03 45 1 -0.07 -0.03 0.02 0.11 -0.05 -0.01 0.12 -0.01 -0.01 46 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.09 -0.03 0.18 0.00 0.00 0.01 -0.02 0.01 -0.04 49 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.01 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.01 0.01 0.02 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 58 1 0.03 -0.01 0.10 0.00 0.00 0.00 -0.01 0.00 -0.02 59 1 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 60 6 0.01 0.03 0.00 -0.02 -0.05 -0.01 0.04 0.09 0.01 61 6 0.03 -0.02 0.00 -0.06 0.04 0.01 -0.06 0.04 0.01 62 6 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.04 0.02 -0.06 63 1 0.03 -0.01 0.03 -0.05 0.01 -0.06 0.08 -0.02 0.11 64 1 -0.04 -0.03 -0.04 0.06 0.05 0.07 -0.12 -0.09 -0.13 65 1 -0.03 -0.03 -0.04 0.05 0.05 0.07 -0.10 -0.08 -0.13 66 6 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.01 0.07 67 1 -0.03 -0.04 0.03 0.05 0.06 -0.04 -0.08 -0.11 0.06 68 1 0.02 0.00 -0.05 -0.04 -0.01 0.09 0.06 0.01 -0.16 69 1 -0.03 -0.04 0.04 0.05 0.07 -0.08 -0.11 -0.13 0.16 70 6 0.00 -0.01 0.02 0.00 0.02 -0.05 0.00 0.02 -0.05 71 1 -0.04 0.01 0.05 0.08 -0.03 -0.12 0.09 -0.03 -0.12 72 1 -0.04 0.01 0.04 0.08 -0.03 -0.08 0.08 -0.03 -0.07 73 1 0.01 0.02 -0.05 -0.03 -0.03 0.10 -0.03 -0.03 0.10 74 6 -0.01 -0.01 -0.02 0.02 0.02 0.04 0.02 0.02 0.04 75 1 -0.05 0.01 -0.03 0.10 -0.02 0.06 0.10 -0.03 0.06 76 1 -0.05 0.02 -0.04 0.10 -0.03 0.08 0.10 -0.02 0.08 77 1 0.03 0.02 0.04 -0.05 -0.03 -0.08 -0.05 -0.03 -0.08 78 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.04 0.01 0.00 79 1 0.02 -0.02 -0.01 -0.04 0.06 0.01 0.06 -0.09 -0.02 80 1 0.02 -0.03 0.00 -0.04 0.06 0.01 0.06 -0.10 -0.01 81 1 -0.02 0.01 0.00 0.07 -0.03 -0.01 -0.12 0.06 0.02 82 6 0.01 0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 83 1 -0.02 -0.03 0.00 0.05 0.07 0.00 0.05 0.07 0.00 84 1 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 85 1 0.01 0.04 0.00 -0.01 -0.09 0.00 -0.01 -0.08 0.00 86 1 -0.02 0.04 -0.06 -0.01 0.00 0.00 -0.01 0.00 0.00 87 1 0.07 -0.04 0.11 0.00 0.00 0.00 -0.02 0.01 -0.03 100 101 102 A A A Frequencies -- 920.7923 947.5119 948.6481 Red. masses -- 2.2695 1.7553 1.7205 Frc consts -- 1.1337 0.9285 0.9123 IR Inten -- 4.3784 14.0997 8.8627 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 -0.01 0.01 0.01 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 -0.06 -0.03 0.01 0.07 0.01 0.01 0.04 0.01 6 7 0.02 -0.06 0.01 0.03 -0.06 0.00 0.02 -0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.03 0.01 0.00 -0.02 0.01 0.00 0.01 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 13 1 0.04 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.00 0.00 14 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.00 -0.02 0.03 0.01 0.00 0.02 0.01 0.00 16 1 0.10 0.05 0.11 -0.02 -0.01 -0.05 -0.01 -0.01 -0.03 17 6 0.04 -0.03 0.12 -0.04 -0.02 -0.03 -0.03 -0.01 -0.02 18 1 0.13 -0.09 0.08 0.13 -0.03 -0.11 0.09 -0.02 -0.07 19 6 -0.03 0.10 -0.03 -0.02 -0.02 0.09 -0.01 -0.01 0.06 20 1 0.00 0.42 0.09 -0.28 0.01 -0.15 -0.19 0.02 -0.10 21 1 -0.08 -0.17 0.02 0.27 0.08 -0.08 0.18 0.05 -0.05 22 6 0.06 -0.01 -0.13 0.02 -0.03 -0.04 0.01 -0.02 -0.03 23 1 0.04 -0.23 -0.11 0.15 0.10 -0.10 0.10 0.06 -0.07 24 1 0.23 0.17 -0.04 -0.04 -0.09 0.01 -0.02 -0.05 0.01 25 6 -0.03 -0.05 0.14 0.00 0.04 -0.01 0.00 0.03 0.00 26 1 -0.26 0.09 -0.02 -0.10 0.08 0.01 -0.08 0.06 0.00 27 1 -0.03 -0.29 0.13 0.18 -0.06 -0.09 0.12 -0.05 -0.06 28 6 -0.02 0.10 0.01 -0.02 0.00 0.09 -0.01 0.01 0.06 29 1 -0.11 0.41 0.03 -0.28 -0.07 -0.18 -0.18 -0.03 -0.11 30 1 0.04 -0.14 -0.02 0.30 0.03 -0.09 0.20 0.02 -0.06 31 6 -0.03 -0.03 -0.11 -0.05 0.00 -0.03 -0.03 -0.01 -0.03 32 1 -0.12 -0.14 -0.06 0.10 0.09 -0.10 0.07 0.04 -0.07 33 6 0.02 0.00 0.04 0.04 0.00 0.02 0.02 0.01 0.00 34 1 -0.05 0.03 -0.15 0.00 0.01 -0.08 -0.01 0.03 -0.01 35 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 36 6 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 37 1 -0.02 -0.02 0.04 -0.01 -0.02 0.12 -0.03 -0.01 -0.11 38 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 -0.03 40 1 -0.01 0.01 -0.05 0.00 0.01 -0.13 0.02 -0.01 0.14 41 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 42 6 0.00 0.01 0.01 -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 -0.02 0.04 -0.04 -0.03 0.05 -0.02 -0.01 0.02 0.01 45 1 0.00 0.04 0.03 0.00 -0.05 -0.01 0.00 -0.03 -0.01 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 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 0.04 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 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 60 6 -0.01 -0.01 0.00 -0.04 0.01 -0.06 0.03 -0.02 0.10 61 6 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 62 6 0.01 0.00 0.01 0.04 0.04 0.06 -0.07 -0.06 -0.06 63 1 -0.01 0.00 -0.01 0.16 0.00 0.19 -0.22 0.00 -0.32 64 1 0.01 0.01 0.01 -0.03 -0.06 -0.03 0.03 0.09 -0.03 65 1 0.01 0.01 0.02 0.04 -0.06 0.03 0.03 0.10 0.05 66 6 0.00 0.00 -0.01 -0.05 -0.03 0.02 0.07 0.05 -0.05 67 1 0.01 0.01 0.00 -0.01 0.00 0.12 0.01 -0.02 -0.14 68 1 -0.01 0.00 0.02 -0.03 -0.04 0.15 0.09 0.07 -0.27 69 1 0.01 0.01 -0.02 0.08 0.06 -0.09 -0.06 -0.09 0.07 70 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 71 1 -0.02 0.00 0.02 0.05 0.02 -0.07 0.00 0.02 -0.01 72 1 -0.01 0.00 0.00 -0.01 0.00 0.06 -0.01 0.01 -0.01 73 1 0.00 0.00 -0.02 0.02 0.01 0.02 0.03 0.01 -0.07 74 6 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.01 75 1 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.00 -0.07 76 1 -0.02 0.00 -0.02 0.03 0.02 0.03 0.07 0.00 0.05 77 1 0.01 0.00 0.02 0.04 0.01 0.03 -0.02 0.01 -0.06 78 6 0.00 0.00 0.00 0.01 -0.03 -0.06 -0.01 0.00 0.09 79 1 0.00 0.01 0.00 0.21 -0.09 0.04 -0.33 0.20 -0.05 80 1 -0.01 0.02 0.00 -0.18 0.15 0.09 0.29 -0.19 -0.15 81 1 0.02 -0.01 0.00 0.14 -0.08 0.06 -0.06 0.04 -0.13 82 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.01 83 1 -0.02 -0.02 0.00 0.05 0.08 0.00 0.03 0.06 -0.02 84 1 0.00 0.01 0.00 0.03 0.00 0.01 -0.01 -0.06 -0.01 85 1 0.00 0.02 0.00 0.01 -0.04 0.00 0.03 0.03 -0.02 86 1 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 87 1 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 103 104 105 A A A Frequencies -- 948.9707 951.9444 952.5338 Red. masses -- 1.7000 1.6803 1.6734 Frc consts -- 0.9020 0.8972 0.8945 IR Inten -- 0.6498 1.9952 10.2028 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 0.02 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 9 6 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 0.03 0.00 0.12 -0.01 -0.01 0.01 0.00 -0.01 0.03 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.09 -0.01 0.01 0.00 0.00 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.02 -0.02 -0.04 -0.03 -0.01 -0.02 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 18 1 -0.01 0.01 0.00 0.03 0.00 -0.03 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 20 1 0.01 -0.01 0.01 -0.07 -0.01 -0.04 0.02 -0.01 0.01 21 1 -0.01 0.00 0.00 0.08 0.03 -0.02 -0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 0.04 0.03 -0.03 -0.01 -0.01 0.01 24 1 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 27 1 -0.01 0.01 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 29 1 0.01 0.00 0.01 -0.07 -0.02 -0.05 0.01 -0.01 0.00 30 1 -0.01 0.00 0.00 0.09 0.01 -0.02 -0.02 -0.01 0.00 31 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.03 0.02 -0.03 -0.01 0.01 0.01 33 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.02 0.00 34 1 0.00 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.02 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 37 1 0.00 0.00 0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 40 1 0.00 0.00 -0.03 -0.01 0.01 -0.05 0.02 -0.01 0.06 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 -0.01 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 0.00 0.00 -0.01 -0.01 0.01 0.01 45 1 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 60 6 0.00 0.00 -0.02 0.05 -0.01 -0.02 -0.11 0.02 0.04 61 6 0.01 -0.01 0.13 0.08 0.08 -0.01 0.05 0.04 0.01 62 6 0.01 0.01 0.01 0.02 -0.02 -0.03 -0.05 0.03 0.07 63 1 0.04 0.00 0.06 -0.09 0.01 -0.02 0.18 -0.03 0.00 64 1 0.00 -0.01 0.01 0.08 0.04 0.17 -0.16 -0.07 -0.37 65 1 -0.01 -0.02 -0.01 -0.14 0.02 -0.10 0.29 -0.02 0.24 66 6 -0.01 -0.02 0.01 0.00 -0.03 0.03 0.00 0.07 -0.07 67 1 0.01 0.02 0.01 0.03 0.06 -0.08 -0.07 -0.13 0.15 68 1 -0.03 -0.01 0.06 -0.10 -0.02 0.11 0.20 0.04 -0.24 69 1 0.00 0.02 0.00 -0.06 0.02 0.08 0.12 -0.04 -0.15 70 6 0.10 -0.02 -0.09 0.01 0.05 0.06 0.01 0.03 0.03 71 1 -0.11 0.06 0.10 -0.13 -0.12 0.21 -0.08 -0.06 0.12 72 1 -0.06 0.07 -0.13 0.11 -0.04 -0.28 0.05 -0.02 -0.16 73 1 0.13 0.06 -0.41 -0.15 -0.10 0.14 -0.07 -0.05 0.05 74 6 -0.12 0.01 -0.04 -0.02 0.06 -0.07 -0.01 0.03 -0.04 75 1 0.00 -0.05 -0.17 0.19 -0.05 0.26 0.09 -0.03 0.12 76 1 0.17 -0.05 0.09 -0.19 -0.13 -0.19 -0.09 -0.05 -0.09 77 1 -0.21 -0.03 -0.35 -0.20 -0.11 -0.11 -0.11 -0.06 -0.07 78 6 0.00 0.00 -0.02 -0.03 0.05 0.00 0.06 -0.11 -0.01 79 1 0.07 -0.05 0.01 0.00 -0.06 -0.01 0.01 0.12 0.03 80 1 -0.07 0.04 0.04 -0.04 -0.04 0.02 0.08 0.09 -0.03 81 1 -0.01 0.00 0.03 -0.19 0.09 0.04 0.39 -0.19 -0.07 82 6 0.01 0.01 0.09 0.00 -0.13 0.00 0.00 -0.07 0.01 83 1 0.00 0.04 -0.15 -0.24 -0.37 0.02 -0.13 -0.19 0.00 84 1 -0.21 -0.38 -0.09 -0.12 0.04 -0.01 -0.07 0.00 -0.01 85 1 0.18 0.36 -0.13 -0.07 0.09 0.03 -0.03 0.07 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 0.00 106 107 108 A A A Frequencies -- 961.2615 963.3782 969.5024 Red. masses -- 1.3445 1.3748 1.2202 Frc consts -- 0.7320 0.7518 0.6758 IR Inten -- 1.4265 8.2153 0.4767 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 0.01 -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 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 10 1 0.00 0.00 -0.01 0.02 0.00 0.06 0.05 0.01 0.21 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 0.01 0.01 0.00 0.03 13 1 0.00 0.00 0.01 -0.01 0.00 -0.05 -0.05 -0.01 -0.17 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 -0.01 -0.01 0.00 -0.01 16 1 -0.01 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 -0.03 0.01 0.01 0.00 0.00 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 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 24 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 27 1 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 0.02 0.00 0.01 0.00 0.01 0.01 0.00 33 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 -0.01 35 6 0.00 0.00 0.01 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 -0.01 37 1 0.06 -0.03 0.63 0.00 0.00 -0.03 0.00 0.00 0.04 38 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.01 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.06 0.05 -0.62 0.00 0.00 0.03 0.00 0.00 -0.03 41 6 0.00 0.00 -0.04 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 0.01 0.00 0.00 0.00 0.00 44 1 -0.02 0.02 -0.20 0.00 0.00 0.01 0.00 0.00 -0.02 45 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 46 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.04 0.03 -0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 51 6 0.00 0.00 0.00 -0.02 0.01 -0.09 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 53 1 0.01 0.00 0.02 0.15 0.01 0.54 0.00 0.00 -0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 55 1 0.01 0.00 0.02 0.16 -0.04 0.51 0.00 0.00 -0.02 56 6 0.00 0.00 0.00 0.01 -0.01 0.09 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 -0.04 -0.01 -0.17 0.00 0.00 0.01 58 1 0.00 0.00 0.00 -0.02 0.02 -0.07 0.00 0.00 0.00 59 1 -0.01 0.00 -0.02 -0.15 0.03 -0.50 0.00 0.00 0.02 60 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 63 1 -0.07 0.00 -0.13 0.00 0.00 0.01 -0.04 0.01 0.07 64 1 0.02 0.04 -0.02 0.00 0.00 0.01 0.04 0.00 0.14 65 1 0.06 0.05 0.07 -0.01 0.00 -0.01 -0.12 -0.02 -0.10 66 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 67 1 -0.02 -0.04 -0.02 0.00 0.00 0.01 -0.03 -0.05 0.17 68 1 0.05 0.03 -0.14 0.00 0.00 0.01 0.07 -0.02 0.03 69 1 -0.04 -0.06 0.05 0.01 0.01 -0.01 0.12 0.03 -0.13 70 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.02 71 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.21 0.09 -0.28 72 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.33 73 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.09 0.07 0.11 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.04 75 1 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.11 -0.01 0.30 76 1 0.02 0.01 0.01 0.00 0.01 0.00 -0.28 -0.07 -0.22 77 1 0.01 0.01 0.00 0.01 0.00 0.01 -0.03 -0.08 0.15 78 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 0.03 79 1 -0.06 0.04 -0.01 0.00 0.00 0.00 -0.13 0.09 -0.02 80 1 0.06 -0.03 -0.03 0.00 0.00 0.00 0.13 -0.07 -0.07 81 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 -0.07 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.06 83 1 0.01 0.01 0.01 0.01 0.01 0.00 -0.01 0.02 -0.11 84 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.15 -0.25 -0.07 85 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.13 0.24 -0.10 86 1 0.00 0.00 0.00 0.02 0.06 -0.10 0.00 0.00 0.00 87 1 0.00 0.00 0.01 0.05 -0.01 0.17 0.00 0.00 -0.01 109 110 111 A A A Frequencies -- 971.3177 972.0507 986.8626 Red. masses -- 1.3221 1.2309 2.3662 Frc consts -- 0.7349 0.6853 1.3577 IR Inten -- 0.5010 0.3465 10.7803 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 0.02 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 0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.05 0.00 8 6 0.00 0.01 0.04 0.00 0.00 -0.01 -0.02 0.04 0.00 9 6 -0.03 0.00 -0.12 0.01 0.00 0.03 -0.01 -0.03 -0.01 10 1 0.15 0.02 0.63 -0.04 -0.01 -0.15 0.02 -0.03 0.05 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 6 0.02 0.00 0.08 -0.01 0.00 -0.02 0.01 0.00 0.00 13 1 -0.14 -0.03 -0.52 0.03 0.01 0.13 -0.01 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.01 0.00 -0.04 0.00 -0.01 0.01 0.03 -0.05 0.01 16 1 0.08 -0.03 0.19 -0.02 0.00 -0.05 -0.02 -0.01 -0.13 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.03 0.01 18 1 0.00 0.03 -0.01 0.00 0.00 0.00 -0.13 0.02 0.04 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 0.13 0.01 20 1 0.00 -0.02 -0.01 0.01 0.00 0.00 0.16 0.19 0.06 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 0.27 0.06 22 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 -0.09 -0.03 23 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.07 -0.05 -0.09 24 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.29 -0.30 0.17 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.05 -0.01 26 1 0.02 -0.01 0.00 0.00 0.00 0.00 -0.40 0.13 0.21 27 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.04 0.07 -0.07 28 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.17 -0.06 -0.01 29 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.23 -0.12 0.03 30 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.14 -0.26 0.02 31 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.05 -0.01 32 1 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.13 -0.07 0.03 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 34 1 0.00 0.00 0.01 0.01 -0.02 -0.01 0.04 0.03 -0.07 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 40 1 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.03 0.03 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.04 -0.02 45 1 0.01 0.01 0.04 0.00 0.00 -0.01 -0.01 0.06 -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 0.01 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 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 0.01 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 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 60 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 62 6 0.01 0.00 0.00 0.06 0.01 -0.02 0.00 0.02 -0.01 63 1 -0.01 0.00 0.01 -0.05 0.02 0.17 0.05 0.00 0.06 64 1 0.01 0.00 0.03 0.09 0.00 0.30 -0.03 -0.03 -0.03 65 1 -0.03 0.00 -0.02 -0.26 -0.03 -0.21 -0.02 -0.03 -0.03 66 6 -0.01 0.00 0.00 -0.08 0.01 -0.02 0.00 0.01 0.01 67 1 -0.01 -0.01 0.03 -0.06 -0.11 0.37 -0.02 -0.04 0.04 68 1 0.01 -0.01 0.01 0.14 -0.05 0.10 0.04 0.01 -0.05 69 1 0.02 0.01 -0.03 0.28 0.08 -0.30 0.00 -0.03 0.01 70 6 0.02 0.03 0.01 0.03 0.01 0.01 0.00 -0.01 0.01 71 1 -0.06 -0.07 0.09 -0.11 -0.04 0.13 -0.02 0.02 0.03 72 1 0.06 -0.02 -0.17 0.02 0.00 -0.16 -0.04 0.02 0.05 73 1 -0.07 -0.05 0.04 -0.04 -0.03 -0.06 0.03 0.02 -0.07 74 6 -0.01 -0.03 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.01 75 1 -0.12 0.03 -0.15 -0.05 0.00 -0.13 -0.06 0.02 -0.03 76 1 0.07 0.07 0.06 0.13 0.04 0.10 -0.03 0.03 -0.02 77 1 0.08 0.06 0.04 0.00 0.02 -0.07 0.06 0.02 0.07 78 6 0.00 0.00 0.00 0.02 -0.02 0.05 0.00 0.00 0.00 79 1 -0.02 0.01 0.00 -0.24 0.16 -0.04 0.00 0.00 0.00 80 1 0.02 -0.01 -0.01 0.24 -0.12 -0.13 0.01 0.00 0.00 81 1 0.00 0.00 -0.01 0.05 -0.02 -0.13 0.00 0.00 0.00 82 6 -0.01 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 83 1 0.01 -0.01 0.10 0.00 -0.01 0.04 0.00 0.00 0.00 84 1 0.09 0.15 0.04 0.05 0.09 0.03 0.01 0.00 0.00 85 1 -0.08 -0.16 0.06 -0.05 -0.09 0.04 0.00 0.00 0.00 86 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 87 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.04 112 113 114 A A A Frequencies -- 998.0542 1001.6115 1003.5531 Red. masses -- 1.3729 1.3644 1.5928 Frc consts -- 0.8057 0.8065 0.9451 IR Inten -- 10.5777 0.8242 8.9651 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 0.00 0.00 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.02 0.04 6 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.05 -0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.05 0.06 10 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.10 0.05 -0.34 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 13 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.18 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.05 15 6 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.07 0.06 -0.13 16 1 0.05 -0.01 0.09 -0.01 -0.01 -0.01 0.35 0.04 0.64 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 1 0.01 0.01 0.00 0.03 -0.01 -0.01 -0.01 0.06 -0.01 19 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.02 0.00 20 1 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.00 0.05 0.00 21 1 -0.01 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.10 0.01 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 23 1 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.04 0.00 24 1 0.01 0.01 0.00 0.01 0.01 0.02 -0.07 -0.09 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 26 1 0.01 0.00 -0.01 -0.04 0.02 0.00 -0.05 0.02 0.04 27 1 0.01 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 -0.02 28 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 29 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.02 30 1 0.00 0.02 0.00 0.01 -0.02 0.00 0.05 -0.01 0.00 31 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 32 1 0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.03 0.02 -0.01 33 6 -0.01 0.01 -0.01 0.00 0.00 -0.07 0.00 0.01 0.00 34 1 0.00 0.01 0.07 0.03 0.00 0.36 0.00 0.01 0.01 35 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 37 1 0.00 0.00 -0.02 -0.03 0.02 -0.34 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 -0.01 0.01 -0.11 0.01 0.00 0.00 39 6 -0.01 0.00 0.01 0.01 -0.01 0.10 0.00 0.00 0.00 40 1 -0.01 0.01 -0.06 -0.06 0.05 -0.57 0.00 0.01 -0.01 41 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 43 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.02 -0.02 0.05 0.06 -0.04 0.59 0.01 -0.01 0.01 45 1 0.01 0.00 0.02 0.00 0.01 0.00 0.09 -0.06 0.36 46 6 -0.05 -0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 47 6 0.07 0.07 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 48 1 0.03 -0.22 0.51 0.00 0.02 -0.05 0.00 0.02 -0.05 49 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.04 0.02 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 53 1 0.01 0.01 0.19 0.00 0.00 -0.02 -0.01 0.00 -0.05 54 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 55 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.03 56 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.06 -0.15 0.00 -0.01 0.02 0.01 -0.01 0.06 58 1 0.06 -0.04 0.14 -0.01 0.00 -0.02 -0.01 0.01 -0.05 59 1 0.02 -0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 62 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.01 -0.03 0.00 -0.05 0.01 0.00 0.02 64 1 -0.01 -0.01 0.00 0.03 0.03 0.03 -0.01 -0.01 0.00 65 1 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.01 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 67 1 -0.01 -0.01 0.01 -0.02 -0.03 0.03 -0.01 -0.01 0.01 68 1 0.01 0.00 -0.02 0.03 0.01 -0.05 0.01 0.00 -0.01 69 1 0.00 -0.01 0.01 -0.01 -0.03 0.02 0.00 -0.01 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 72 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.03 73 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.05 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 75 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 -0.03 0.04 76 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.04 0.04 77 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.08 -0.03 -0.11 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 0.01 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 81 1 0.00 0.00 0.00 0.00 0.00 -0.03 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 -0.01 -0.01 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.24 0.40 0.00 0.03 -0.05 0.00 0.02 -0.03 87 1 -0.11 0.03 -0.55 0.01 0.00 0.06 0.01 0.00 0.05 115 116 117 A A A Frequencies -- 1007.1317 1008.2106 1013.6416 Red. masses -- 2.5311 2.9895 1.4033 Frc consts -- 1.5126 1.7904 0.8495 IR Inten -- 21.4478 7.4819 1.3285 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 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 5 7 -0.04 0.01 0.02 -0.01 0.03 0.01 0.00 0.00 0.00 6 7 0.01 -0.01 0.00 -0.03 -0.06 -0.01 0.00 0.00 0.00 7 6 -0.04 0.14 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 8 6 -0.07 0.15 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 9 6 -0.03 -0.09 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 10 1 -0.05 -0.12 -0.28 0.00 -0.03 -0.05 0.00 0.00 0.01 11 6 0.05 0.03 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.02 0.02 0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.05 -0.01 -0.15 -0.02 0.00 -0.02 0.00 0.00 0.02 14 6 -0.02 -0.02 0.05 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 -0.15 -0.07 0.01 -0.03 -0.01 0.00 0.00 0.01 16 1 0.05 -0.29 0.26 -0.02 -0.09 0.02 -0.02 0.00 -0.04 17 6 -0.01 0.07 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.12 0.00 0.03 0.02 -0.01 0.00 -0.01 0.00 19 6 0.01 -0.03 0.00 -0.03 -0.05 0.01 0.00 0.00 0.00 20 1 0.04 -0.16 -0.01 -0.06 -0.12 -0.03 0.00 0.00 0.00 21 1 0.02 -0.05 0.00 0.02 -0.08 -0.02 0.00 0.00 0.00 22 6 0.02 0.00 0.01 0.03 0.03 0.01 0.00 0.00 0.00 23 1 0.02 0.04 0.00 0.01 0.05 0.01 0.00 -0.01 0.00 24 1 0.01 0.00 -0.02 0.09 0.08 -0.05 0.00 0.01 0.00 25 6 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 26 1 0.08 -0.03 -0.03 0.09 -0.02 -0.05 0.00 0.00 0.00 27 1 0.04 -0.02 -0.02 0.03 -0.02 0.00 0.00 -0.01 0.00 28 6 -0.04 0.01 0.02 -0.02 0.05 0.02 0.00 0.00 0.00 29 1 -0.10 -0.01 -0.04 -0.08 0.18 0.00 0.00 0.00 0.00 30 1 0.02 0.04 -0.02 -0.01 0.15 0.00 0.00 0.00 0.00 31 6 0.00 0.02 -0.01 0.03 -0.07 -0.01 0.00 0.00 0.00 32 1 0.04 0.05 -0.03 0.05 -0.05 -0.02 0.00 -0.01 0.00 33 6 0.02 -0.04 -0.01 -0.05 0.18 0.00 0.00 0.00 -0.01 34 1 0.03 -0.04 0.02 -0.21 0.25 0.02 0.01 -0.01 0.06 35 6 0.01 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 -0.01 37 1 0.00 0.00 0.02 -0.03 -0.02 0.05 0.00 0.00 0.03 38 6 -0.02 0.00 0.01 0.09 0.01 -0.01 0.00 0.00 0.00 39 6 0.02 -0.02 -0.01 -0.10 0.08 0.02 0.00 0.00 0.00 40 1 0.02 -0.03 0.03 -0.06 0.12 0.00 0.00 0.00 0.01 41 6 0.00 0.04 0.01 0.02 -0.19 -0.03 0.00 0.00 0.00 42 6 -0.01 0.04 0.00 0.05 -0.17 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 1 -0.04 0.06 -0.03 0.14 -0.20 -0.04 -0.01 0.01 -0.02 45 1 0.09 0.23 0.28 0.02 0.04 0.05 -0.01 0.00 -0.02 46 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.03 47 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 48 1 -0.01 0.01 -0.02 0.00 0.03 -0.06 0.02 -0.06 0.16 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.08 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.09 52 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.10 53 1 0.00 0.00 0.00 0.00 0.00 -0.04 -0.13 0.01 -0.37 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.08 55 1 -0.01 0.00 -0.01 0.00 0.00 0.02 0.15 -0.05 0.44 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 -0.01 0.00 -0.01 0.04 0.16 0.00 0.52 58 1 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.12 0.02 -0.45 59 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.11 60 6 -0.01 -0.01 0.00 0.04 0.04 0.00 0.00 0.00 0.00 61 6 0.05 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.02 0.01 0.00 0.07 -0.04 0.00 0.00 0.00 63 1 -0.06 0.01 -0.08 0.22 -0.02 0.30 0.00 0.00 -0.01 64 1 0.03 0.04 0.02 -0.15 -0.15 -0.11 0.00 0.00 0.00 65 1 0.04 0.03 0.04 -0.12 -0.15 -0.17 0.00 0.00 0.00 66 6 0.01 -0.01 -0.01 -0.01 0.05 0.05 0.00 0.00 0.00 67 1 0.03 0.04 -0.05 -0.12 -0.16 0.12 0.00 0.00 0.00 68 1 -0.05 -0.01 0.06 0.16 0.04 -0.27 0.00 0.00 0.01 69 1 0.00 0.03 -0.01 -0.05 -0.16 0.10 0.00 0.00 0.00 70 6 0.02 -0.06 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 71 1 -0.11 0.10 0.14 -0.04 0.02 0.05 0.00 0.00 0.00 72 1 -0.17 0.07 0.15 -0.03 0.02 0.01 0.00 0.00 0.00 73 1 0.12 0.08 -0.29 0.02 0.01 -0.07 0.00 0.00 0.00 74 6 0.02 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 75 1 -0.15 0.05 -0.06 -0.03 0.01 -0.02 0.00 0.00 0.00 76 1 -0.13 0.06 -0.09 -0.02 0.03 -0.02 0.00 0.00 0.00 77 1 0.16 0.06 0.21 0.03 0.01 0.04 0.00 0.00 0.01 78 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 79 1 0.01 -0.01 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 80 1 -0.02 0.00 0.01 0.02 0.03 -0.01 0.00 0.00 0.00 81 1 -0.01 0.00 0.01 0.03 -0.01 -0.01 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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 85 1 0.01 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 86 1 -0.01 0.01 -0.02 0.01 0.03 -0.05 -0.01 -0.05 0.08 87 1 0.00 0.00 0.01 0.01 0.00 0.08 -0.02 0.00 -0.13 118 119 120 A A A Frequencies -- 1015.1044 1016.7785 1018.3255 Red. masses -- 1.4822 1.4530 4.7378 Frc consts -- 0.8999 0.8851 2.8947 IR Inten -- 4.1340 29.7330 12.7355 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 6 7 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.00 -0.02 10 1 0.00 0.00 0.02 0.07 0.00 0.28 0.03 0.00 0.11 11 6 0.00 0.00 0.00 0.03 0.00 0.09 0.01 0.00 0.04 12 6 0.00 0.00 0.00 -0.01 0.00 -0.10 -0.01 0.00 -0.04 13 1 0.01 0.00 0.02 0.18 0.05 0.56 0.07 0.02 0.23 14 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.01 15 6 0.00 0.00 0.00 -0.04 -0.01 -0.09 -0.01 0.00 -0.03 16 1 0.01 0.01 0.01 0.21 -0.05 0.43 0.07 -0.01 0.13 17 6 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.08 -0.02 -0.04 0.00 0.06 0.00 -0.01 0.02 0.00 19 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.04 0.06 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 21 1 0.05 -0.03 -0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 22 6 0.00 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 0.02 -0.05 -0.03 0.00 0.03 0.01 0.00 0.02 0.01 24 1 0.02 0.02 0.03 -0.02 -0.04 -0.01 -0.01 -0.02 -0.01 25 6 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 26 1 -0.07 0.04 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 27 1 0.01 -0.05 0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 29 1 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 30 1 0.00 -0.04 0.00 0.03 0.02 -0.01 0.01 0.01 0.00 31 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.06 -0.06 -0.04 0.03 0.03 -0.01 0.00 0.01 0.00 33 6 -0.01 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.03 34 1 0.06 -0.01 0.83 0.00 0.00 -0.02 -0.01 0.00 -0.13 35 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 37 1 0.04 -0.02 0.35 0.00 0.00 -0.01 0.00 0.00 -0.04 38 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 39 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 -0.02 0.15 0.00 0.00 0.00 0.00 0.00 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 44 1 -0.02 0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.03 45 1 -0.01 0.00 -0.02 -0.12 0.01 -0.50 -0.05 -0.01 -0.20 46 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 48 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 0.05 -0.03 0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.30 -0.13 -0.07 51 6 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.09 0.33 0.03 52 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.03 0.08 0.00 53 1 0.02 -0.01 0.02 -0.03 0.03 0.02 0.25 -0.28 -0.14 54 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.07 -0.04 0.00 55 1 -0.02 0.02 -0.02 0.02 -0.04 -0.01 -0.17 0.31 0.21 56 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.21 -0.20 0.04 57 1 -0.02 0.00 -0.03 0.00 -0.01 -0.02 -0.07 0.06 0.05 58 1 0.01 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.09 -0.13 59 1 -0.01 -0.01 0.01 0.03 0.03 0.03 -0.20 -0.22 0.08 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 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.00 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 0.00 0.02 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 73 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.01 74 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 76 1 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 -0.01 77 1 0.00 0.00 0.00 0.03 0.01 0.05 0.01 0.00 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 84 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 85 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 86 1 0.00 0.02 -0.03 -0.01 0.02 -0.03 0.03 -0.04 0.07 87 1 0.00 0.00 0.03 0.02 -0.01 0.04 -0.08 0.03 -0.12 121 122 123 A A A Frequencies -- 1034.8353 1050.4224 1051.0761 Red. masses -- 1.3341 1.4988 1.4899 Frc consts -- 0.8417 0.9743 0.9698 IR Inten -- 0.5069 0.9156 0.2527 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 -0.01 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 8 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.04 -0.03 -0.01 9 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 -0.01 0.00 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.02 11 6 0.00 0.00 -0.01 0.02 0.00 0.00 -0.04 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 0.01 13 1 -0.01 -0.01 -0.03 -0.02 -0.04 0.02 0.04 0.07 -0.04 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 15 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.03 0.01 16 1 -0.01 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.06 -0.01 17 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 -0.01 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.05 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 24 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 -0.03 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 0.01 0.00 32 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 33 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 34 1 0.00 0.00 0.00 0.03 -0.04 0.00 0.02 -0.03 -0.01 35 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.07 -0.04 -0.01 0.04 -0.02 -0.01 38 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 39 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.02 41 6 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.03 0.01 42 6 0.00 0.00 0.00 -0.02 0.04 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 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.02 -0.02 0.00 45 1 0.01 0.00 0.03 0.02 0.00 -0.02 -0.04 0.01 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.02 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.04 0.01 0.17 0.00 0.00 0.00 0.00 -0.01 0.00 54 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.08 -0.02 0.23 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.11 0.02 -0.44 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 -0.14 0.03 -0.51 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 0.17 -0.03 0.60 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.06 -0.02 0.00 0.03 -0.01 -0.01 61 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.04 0.04 -0.01 62 6 0.00 0.00 0.00 0.03 0.03 -0.05 0.02 0.01 -0.03 63 1 0.00 0.00 0.00 0.05 0.00 0.17 0.00 0.00 0.07 64 1 0.00 0.00 0.00 -0.02 -0.07 0.09 0.02 -0.02 0.08 65 1 0.00 0.00 0.00 -0.19 -0.08 -0.21 -0.11 -0.03 -0.11 66 6 0.00 0.00 0.00 0.04 0.01 0.04 0.02 0.02 0.03 67 1 0.00 0.00 0.00 -0.01 -0.02 -0.13 -0.03 -0.03 -0.05 68 1 0.00 0.00 0.00 -0.01 0.04 -0.14 0.02 0.03 -0.12 69 1 0.00 0.00 0.00 -0.17 -0.12 0.22 -0.10 -0.09 0.13 70 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.05 0.00 0.04 71 1 0.00 0.00 0.00 0.09 0.02 -0.13 -0.18 0.00 0.24 72 1 0.00 0.00 0.00 0.00 -0.01 0.09 -0.05 0.04 -0.11 73 1 0.00 0.00 0.00 0.01 0.01 0.06 0.01 0.00 -0.17 74 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.03 0.00 -0.05 75 1 0.00 0.00 0.00 0.05 -0.02 -0.05 -0.01 0.02 0.12 76 1 0.00 0.00 0.00 0.14 -0.02 0.11 -0.22 0.00 -0.18 77 1 0.00 0.00 0.00 -0.05 0.00 -0.12 0.04 -0.01 0.14 78 6 0.00 0.00 0.00 -0.09 -0.07 0.00 -0.05 -0.04 -0.01 79 1 0.00 0.00 0.00 -0.14 0.31 0.09 -0.05 0.16 0.05 80 1 0.00 0.00 0.00 -0.12 0.31 0.01 -0.09 0.19 0.01 81 1 0.00 0.00 0.00 0.40 -0.20 -0.07 0.23 -0.12 -0.03 82 6 0.00 0.00 0.00 0.06 -0.01 -0.02 -0.11 0.02 0.02 83 1 0.00 0.00 0.00 -0.14 -0.22 0.03 0.25 0.38 -0.03 84 1 0.00 0.00 0.00 -0.02 0.21 -0.01 0.05 -0.32 0.03 85 1 0.00 0.00 0.00 -0.02 0.17 0.04 0.02 -0.34 -0.05 86 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1056.0065 1058.0218 1063.9208 Red. masses -- 2.1528 1.3904 1.3852 Frc consts -- 1.4145 0.9171 0.9238 IR Inten -- 1.3213 0.0816 0.5666 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 10 1 0.00 0.00 0.01 -0.03 0.00 -0.10 -0.02 0.00 -0.08 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 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 -0.01 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 0.01 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 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 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 0.01 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 0.01 -0.02 0.00 0.00 0.02 40 1 0.00 0.00 0.00 0.01 0.00 0.09 -0.01 0.01 -0.09 41 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.01 -0.04 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 43 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 45 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 46 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.08 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.07 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.10 -0.15 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.11 0.35 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 54 6 -0.13 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.38 0.08 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 56 6 -0.12 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.47 -0.08 -0.13 0.01 0.00 0.00 0.01 0.00 0.00 58 1 -0.03 0.49 0.03 0.00 0.01 0.00 0.00 0.00 0.00 59 1 -0.11 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 -0.01 0.04 61 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 0.04 62 6 0.00 0.00 0.00 0.03 -0.06 0.01 -0.03 0.07 -0.02 63 1 0.00 0.00 0.00 -0.18 0.01 -0.18 0.22 -0.02 0.23 64 1 0.00 0.00 0.00 0.16 0.12 0.19 -0.19 -0.14 -0.21 65 1 0.00 0.00 0.00 -0.01 0.12 0.05 -0.03 -0.13 -0.08 66 6 0.00 0.00 0.00 -0.02 0.06 0.04 0.03 -0.07 -0.04 67 1 0.00 0.00 0.00 -0.13 -0.17 0.16 0.15 0.20 -0.21 68 1 0.00 0.00 0.00 0.16 0.04 -0.24 -0.19 -0.04 0.27 69 1 0.00 0.00 0.00 -0.02 -0.15 0.06 -0.02 0.16 -0.03 70 6 0.00 0.00 0.00 -0.01 0.08 -0.03 -0.01 0.07 -0.02 71 1 -0.01 0.01 0.01 0.09 -0.12 -0.11 0.05 -0.11 -0.06 72 1 -0.01 0.00 0.01 0.20 -0.07 -0.22 0.16 -0.06 -0.21 73 1 0.01 0.00 -0.02 -0.14 -0.09 0.29 -0.12 -0.08 0.23 74 6 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 -0.06 -0.03 75 1 0.01 0.00 0.01 -0.26 0.06 -0.19 -0.22 0.06 -0.15 76 1 0.00 -0.01 0.00 -0.07 0.13 -0.03 -0.10 0.09 -0.05 77 1 -0.01 0.00 -0.01 0.20 0.09 0.22 0.19 0.09 0.21 78 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.05 79 1 0.00 0.00 0.00 0.13 -0.06 0.02 -0.17 0.12 -0.01 80 1 0.00 0.00 0.00 -0.14 0.10 0.06 0.13 -0.07 -0.06 81 1 0.00 0.00 0.00 0.04 -0.03 0.05 0.01 0.00 -0.07 82 6 0.00 0.00 0.00 0.02 0.00 0.05 0.00 0.00 0.04 83 1 0.01 0.01 0.00 -0.03 -0.02 -0.07 0.01 0.03 -0.06 84 1 0.01 0.00 0.00 -0.10 -0.14 -0.03 -0.08 -0.16 -0.02 85 1 0.00 -0.02 0.00 0.08 0.19 -0.05 0.07 0.11 -0.05 86 1 0.08 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.20 0.09 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1076.4588 1086.8588 1089.1542 Red. masses -- 2.1949 3.4152 1.3679 Frc consts -- 1.4985 2.3769 0.9560 IR Inten -- 12.7809 50.1653 13.2446 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 -0.01 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 -0.01 -0.02 -0.02 0.00 0.18 0.07 0.00 -0.04 -0.01 6 7 -0.03 0.07 -0.02 -0.04 0.15 -0.02 0.01 -0.04 0.00 7 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 8 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 9 6 -0.01 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.11 -0.07 -0.03 -0.02 0.01 0.01 11 6 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.04 0.00 0.01 -0.01 0.00 13 1 0.00 -0.02 -0.01 -0.01 0.06 0.02 0.00 -0.01 0.00 14 6 -0.01 -0.02 0.00 0.04 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.02 0.08 -0.01 -0.06 -0.01 0.00 0.01 16 1 -0.04 0.00 -0.07 0.02 -0.16 0.09 0.00 0.03 -0.01 17 6 0.10 0.03 0.02 -0.12 -0.20 -0.02 0.01 0.04 0.01 18 1 0.28 -0.05 -0.07 -0.17 -0.24 0.02 -0.02 0.06 0.02 19 6 -0.09 0.07 0.04 0.02 -0.06 0.00 0.01 0.01 0.00 20 1 -0.21 0.35 0.00 -0.04 0.02 -0.03 0.04 -0.03 0.01 21 1 0.03 0.00 -0.03 0.02 -0.14 0.00 -0.02 0.06 0.01 22 6 0.04 -0.09 -0.03 0.03 0.10 -0.05 -0.02 -0.02 0.02 23 1 -0.24 -0.14 0.09 0.19 0.08 -0.12 -0.02 -0.02 0.01 24 1 0.03 -0.11 -0.16 0.09 0.18 0.06 -0.06 -0.06 0.04 25 6 -0.02 0.11 0.00 -0.07 0.01 0.07 0.03 -0.02 -0.02 26 1 -0.04 0.15 -0.14 -0.15 0.05 0.05 0.08 -0.04 -0.02 27 1 -0.30 0.01 0.12 -0.10 -0.01 0.08 0.10 -0.02 -0.05 28 6 -0.05 -0.12 0.02 0.05 -0.01 -0.04 -0.01 0.02 0.00 29 1 -0.05 -0.38 -0.06 0.11 0.21 0.08 -0.03 0.05 -0.01 30 1 0.03 0.00 -0.03 0.00 -0.16 0.00 -0.01 0.03 0.00 31 6 0.15 -0.02 0.01 0.11 -0.11 0.00 -0.04 0.02 0.00 32 1 0.34 0.09 -0.08 0.16 -0.22 -0.04 -0.05 0.01 0.00 33 6 -0.05 -0.01 0.02 -0.06 -0.05 0.01 0.02 0.01 0.00 34 1 0.00 -0.04 -0.09 0.06 -0.10 -0.03 -0.02 0.02 0.01 35 6 -0.03 0.01 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 36 6 0.01 0.02 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 37 1 -0.01 0.03 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 38 6 0.03 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 39 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 40 1 -0.03 -0.04 0.00 -0.04 -0.06 0.00 0.01 0.02 0.00 41 6 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 44 1 0.05 -0.04 -0.01 0.04 -0.07 -0.01 -0.01 0.01 0.00 45 1 0.02 0.03 0.00 -0.02 -0.08 0.00 0.00 0.02 0.00 46 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.05 -0.02 47 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.03 -0.05 0.03 48 1 0.09 0.02 0.00 0.19 0.05 0.03 0.35 0.09 0.06 49 6 0.00 0.01 0.00 0.01 0.04 -0.01 0.02 0.07 -0.01 50 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.01 51 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 52 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 53 1 0.00 -0.02 0.00 0.01 -0.03 0.00 0.04 -0.03 0.00 54 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 55 1 -0.03 -0.02 0.01 -0.09 -0.05 0.03 -0.16 -0.08 0.05 56 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 57 1 -0.05 -0.01 0.01 -0.09 -0.04 0.01 -0.19 -0.08 0.03 58 1 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.01 -0.02 -0.02 59 1 -0.01 0.03 0.01 -0.04 0.08 0.03 -0.08 0.15 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 0.01 0.00 -0.01 0.00 0.00 0.00 63 1 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 64 1 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.00 65 1 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.00 0.01 66 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 68 1 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 69 1 -0.01 -0.02 0.01 -0.02 0.00 0.03 0.01 0.00 -0.01 70 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.01 0.00 0.03 0.01 -0.04 0.00 0.00 0.01 72 1 -0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 73 1 0.01 0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 74 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 75 1 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.01 0.00 0.01 76 1 0.00 0.01 0.00 0.03 0.01 0.03 -0.01 0.00 0.00 77 1 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 78 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 79 1 0.00 -0.01 0.00 -0.01 0.04 0.01 0.00 -0.01 0.00 80 1 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 81 1 -0.01 0.01 0.00 0.06 -0.03 -0.01 -0.01 0.00 0.00 82 6 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 83 1 -0.02 -0.03 0.00 -0.05 -0.07 0.01 0.01 0.02 0.00 84 1 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 85 1 0.00 0.02 0.01 0.00 0.05 0.01 0.00 -0.01 0.00 86 1 0.09 -0.01 0.00 0.20 0.00 -0.01 0.38 -0.01 0.00 87 1 -0.14 0.08 -0.02 -0.33 0.19 -0.03 -0.62 0.36 -0.09 130 131 132 A A A Frequencies -- 1100.4182 1113.4622 1124.3935 Red. masses -- 1.6203 1.6228 2.0964 Frc consts -- 1.1560 1.1854 1.5616 IR Inten -- 7.2296 37.6830 46.6063 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 0.01 0.00 0.04 0.02 -0.01 4 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.02 0.02 0.00 -0.06 -0.03 0.01 0.05 0.01 6 7 -0.01 0.03 -0.01 -0.02 0.07 -0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.01 8 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 0.02 0.02 9 6 0.00 -0.01 0.00 -0.01 0.04 0.00 -0.08 0.17 0.02 10 1 0.02 -0.01 -0.01 -0.11 0.07 0.03 -0.46 0.31 0.10 11 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.14 -0.03 -0.04 12 6 0.00 0.01 0.00 0.02 -0.03 0.00 0.01 -0.10 0.00 13 1 0.01 0.02 0.00 -0.05 -0.10 0.02 -0.31 -0.43 0.12 14 6 0.01 0.00 0.00 -0.02 0.01 0.00 -0.04 -0.02 0.01 15 6 0.02 0.00 -0.01 -0.03 0.01 0.02 0.03 0.01 -0.01 16 1 0.04 0.01 -0.01 -0.03 0.04 -0.04 0.03 0.02 -0.04 17 6 -0.06 -0.04 0.02 0.02 0.09 0.01 -0.04 -0.04 -0.01 18 1 -0.07 -0.09 0.03 -0.25 0.23 0.14 0.02 -0.11 -0.04 19 6 0.04 0.07 0.03 -0.03 -0.06 0.02 0.02 0.00 0.00 20 1 -0.03 0.27 0.02 -0.02 -0.26 -0.04 0.00 0.07 0.00 21 1 0.04 0.11 0.03 -0.01 0.25 -0.01 0.03 -0.10 0.00 22 6 -0.09 -0.07 0.01 0.04 -0.01 -0.01 -0.01 0.02 -0.01 23 1 -0.14 -0.24 0.05 0.25 0.30 -0.11 -0.03 -0.08 0.01 24 1 -0.33 -0.31 0.23 -0.05 -0.10 -0.02 0.01 0.04 0.04 25 6 0.11 -0.02 -0.02 0.00 0.04 0.02 0.00 -0.01 0.01 26 1 0.41 -0.10 -0.26 -0.13 0.10 0.00 0.04 -0.03 -0.01 27 1 0.26 -0.17 -0.09 0.28 -0.14 -0.11 -0.06 0.02 0.04 28 6 -0.07 0.05 -0.02 -0.04 0.00 0.01 0.01 0.00 -0.01 29 1 -0.10 0.30 0.03 -0.12 0.25 0.01 0.05 -0.01 0.01 30 1 -0.07 0.06 -0.02 0.11 -0.31 -0.06 -0.04 0.05 0.02 31 6 0.07 -0.02 -0.02 0.08 -0.07 -0.01 -0.02 0.01 0.01 32 1 0.09 -0.09 -0.03 -0.10 -0.30 0.08 0.03 0.05 -0.02 33 6 -0.02 -0.02 0.00 -0.03 -0.03 0.00 0.01 0.00 0.00 34 1 -0.04 -0.01 0.01 0.01 -0.04 0.01 0.01 0.00 -0.01 35 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 37 1 -0.03 0.02 0.00 -0.09 0.06 0.01 -0.01 0.00 0.00 38 6 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 0.00 39 6 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 40 1 -0.02 -0.03 0.00 -0.06 -0.11 0.00 0.00 -0.01 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 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 -0.02 0.00 0.04 0.00 -0.01 0.00 0.02 0.00 45 1 0.00 -0.02 0.00 0.02 0.01 -0.01 0.21 -0.24 -0.05 46 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 0.01 -0.01 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 59 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 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 -0.02 0.01 0.01 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 64 1 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 65 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 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 0.00 0.00 -0.02 0.00 0.00 -0.01 68 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 69 1 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 71 1 0.00 0.00 -0.01 -0.02 -0.01 0.02 -0.09 0.01 0.12 72 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.03 -0.05 73 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 -0.16 74 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.03 75 1 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 0.02 0.08 76 1 0.01 0.00 0.01 -0.03 -0.01 -0.02 -0.13 0.01 -0.10 77 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 -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 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 81 1 0.01 -0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 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 0.03 0.04 -0.01 0.04 0.03 -0.01 84 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.01 86 1 -0.05 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 87 1 0.08 -0.05 0.02 0.02 -0.01 0.01 -0.01 0.01 0.01 133 134 135 A A A Frequencies -- 1128.0157 1128.3437 1148.3365 Red. masses -- 2.1345 1.5662 2.0677 Frc consts -- 1.6002 1.1748 1.6065 IR Inten -- 54.8372 23.4422 6.9892 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 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.02 6 7 -0.03 0.03 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.02 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 -0.03 -0.04 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.04 17 6 0.00 0.01 0.01 0.00 0.00 0.00 0.13 -0.07 -0.08 18 1 -0.06 0.04 0.04 -0.01 0.00 0.00 0.28 -0.13 -0.15 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 0.10 0.01 20 1 -0.03 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.26 -0.03 21 1 0.00 0.05 0.00 0.01 0.01 0.00 -0.09 0.35 0.02 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.06 0.02 23 1 0.05 0.06 -0.03 0.01 0.01 0.00 -0.09 -0.09 0.03 24 1 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.20 0.21 -0.09 25 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.08 -0.02 -0.02 26 1 -0.01 0.03 -0.03 0.00 0.01 -0.01 -0.30 0.12 0.11 27 1 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.22 -0.09 -0.09 28 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.10 0.00 29 1 -0.03 0.07 0.01 -0.01 0.02 0.00 0.08 -0.18 0.00 30 1 0.02 -0.09 -0.02 0.00 -0.02 0.00 -0.06 0.19 0.02 31 6 0.05 -0.02 0.00 0.02 -0.01 0.00 -0.06 -0.11 0.06 32 1 0.05 -0.08 0.00 0.01 -0.03 0.00 -0.26 -0.29 0.16 33 6 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.01 34 1 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 -0.03 -0.05 35 6 0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 36 6 0.03 -0.08 -0.01 0.01 -0.02 0.00 0.00 0.02 0.00 37 1 0.47 -0.18 -0.04 0.13 -0.05 -0.01 -0.01 0.02 0.00 38 6 -0.11 -0.10 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 39 6 0.00 0.19 0.02 0.00 0.05 0.00 0.00 0.00 0.00 40 1 0.21 0.43 0.01 0.06 0.12 0.00 -0.01 -0.01 0.00 41 6 0.07 0.07 0.00 0.02 0.02 0.00 0.00 0.03 0.00 42 6 0.04 -0.05 -0.01 0.01 -0.01 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 -0.06 -0.34 -0.02 -0.02 -0.10 0.00 0.02 -0.09 -0.01 45 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 46 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 47 6 -0.01 -0.01 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 48 1 0.03 0.01 0.00 -0.11 -0.03 0.00 -0.02 0.00 0.00 49 6 0.03 0.00 -0.01 -0.07 0.00 0.02 0.00 0.00 0.00 50 6 -0.03 -0.01 0.01 0.09 0.04 -0.02 0.00 0.00 0.00 51 6 0.01 0.03 0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 52 6 0.00 0.02 0.00 0.01 -0.05 -0.01 0.00 0.00 0.00 53 1 -0.08 -0.17 0.03 0.22 0.45 -0.08 0.00 -0.01 0.00 54 6 -0.03 0.00 0.01 0.08 0.00 -0.02 0.00 0.00 0.00 55 1 0.13 0.06 -0.03 -0.33 -0.16 0.09 0.00 0.00 0.00 56 6 0.02 -0.02 -0.01 -0.06 0.05 0.02 0.00 0.00 0.00 57 1 0.05 0.03 -0.02 -0.13 -0.09 0.04 0.00 0.00 0.00 58 1 -0.07 -0.10 0.01 0.18 0.26 -0.03 0.00 0.00 0.00 59 1 0.13 -0.15 -0.04 -0.34 0.38 0.11 0.00 0.00 0.00 60 6 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 6 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 63 1 -0.05 -0.01 -0.15 -0.01 0.00 -0.04 -0.02 0.00 -0.02 64 1 0.02 0.05 -0.06 0.01 0.01 -0.02 0.01 0.01 0.01 65 1 0.10 0.05 0.11 0.03 0.01 0.03 0.00 0.01 0.01 66 6 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 67 1 0.03 0.04 0.07 0.01 0.01 0.02 0.01 0.01 -0.01 68 1 -0.02 -0.04 0.15 -0.01 -0.01 0.04 -0.02 -0.01 0.03 69 1 0.08 0.08 -0.11 0.02 0.02 -0.03 0.00 0.01 0.00 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 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 73 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.03 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 75 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 76 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 77 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 78 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.01 80 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 81 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 85 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 86 1 -0.01 0.02 -0.02 -0.04 -0.03 0.03 -0.01 0.02 -0.03 87 1 -0.07 0.04 0.03 0.23 -0.13 -0.07 -0.02 0.01 -0.01 136 137 138 A A A Frequencies -- 1160.3996 1170.2668 1176.5084 Red. masses -- 2.4503 1.3186 1.4815 Frc consts -- 1.9439 1.0640 1.2082 IR Inten -- 1.3270 208.6890 17.0656 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 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 -0.01 0.00 5 7 -0.02 0.05 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 6 7 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 8 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.04 0.05 0.01 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 -0.02 0.01 0.00 -0.02 0.01 0.01 0.03 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 13 1 -0.04 -0.03 0.01 -0.02 -0.03 0.01 0.18 0.24 -0.07 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 16 1 -0.04 -0.01 -0.08 0.01 0.01 -0.01 -0.01 0.03 -0.02 17 6 0.06 -0.09 0.13 -0.01 0.02 0.00 0.03 -0.03 0.00 18 1 0.07 0.03 0.12 0.00 0.02 -0.01 -0.05 -0.06 0.04 19 6 -0.07 0.00 -0.13 0.01 0.00 0.01 -0.02 0.00 -0.01 20 1 0.13 0.18 0.11 0.00 0.01 0.00 0.00 0.01 0.01 21 1 -0.40 0.15 0.06 0.04 -0.06 -0.01 -0.08 0.14 0.01 22 6 0.06 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.10 0.25 0.15 -0.01 -0.02 0.01 0.05 0.08 -0.02 24 1 -0.13 -0.21 -0.13 0.00 0.01 0.00 -0.03 -0.04 0.00 25 6 -0.06 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.18 -0.15 0.11 0.01 -0.01 0.00 -0.01 0.01 0.00 27 1 0.04 0.26 -0.13 -0.03 0.01 0.01 0.08 -0.03 -0.04 28 6 0.06 0.00 0.12 0.01 0.00 0.00 -0.02 -0.01 -0.01 29 1 -0.20 0.13 -0.10 0.00 -0.01 0.00 -0.01 0.02 0.00 30 1 0.30 0.21 -0.02 0.00 0.04 0.01 0.00 -0.15 -0.02 31 6 -0.03 -0.06 -0.14 -0.01 0.00 0.00 0.02 0.04 0.00 32 1 -0.09 0.05 -0.11 0.03 -0.01 -0.02 -0.08 0.03 0.05 33 6 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.03 0.00 34 1 0.02 -0.01 0.12 -0.03 0.02 -0.01 0.04 -0.04 0.01 35 6 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.00 36 6 0.00 0.02 0.00 -0.01 0.02 0.00 0.04 -0.07 -0.01 37 1 -0.06 0.03 0.01 -0.12 0.04 0.02 0.40 -0.15 -0.05 38 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.05 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 -0.02 0.00 -0.01 -0.02 0.00 0.03 0.06 0.01 41 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.07 -0.01 42 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.01 43 8 0.00 0.00 0.00 0.03 0.00 0.10 0.01 0.00 0.03 44 1 0.02 -0.08 -0.01 0.04 -0.13 -0.01 -0.14 0.49 0.05 45 1 0.02 -0.05 0.00 -0.01 0.04 0.00 0.10 -0.40 -0.01 46 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.01 -0.01 47 6 0.00 0.00 0.00 0.06 -0.03 0.04 0.01 -0.01 0.01 48 1 0.00 0.00 -0.01 -0.11 -0.06 0.02 -0.03 -0.01 -0.01 49 6 0.00 0.00 0.00 0.03 0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 0.01 0.00 0.01 0.02 0.01 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.10 -0.02 0.03 -0.03 -0.01 0.01 56 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.01 0.00 59 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 60 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 62 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 63 1 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.06 0.00 0.07 64 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.04 -0.04 -0.03 65 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 66 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 67 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.04 -0.05 0.02 68 1 -0.02 0.00 0.02 -0.01 0.00 0.02 0.05 0.02 -0.08 69 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 71 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.02 0.03 0.02 72 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 73 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.03 0.01 -0.07 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 75 1 -0.01 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 -0.01 76 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.03 -0.01 77 1 0.01 0.00 0.02 -0.01 0.00 -0.01 0.05 0.01 0.06 78 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 79 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 80 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 81 1 0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.11 0.06 0.02 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 83 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.08 0.01 84 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 85 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.02 86 1 -0.02 0.02 -0.02 -0.62 0.36 -0.44 -0.17 0.09 -0.11 87 1 0.00 0.00 -0.01 -0.27 0.12 -0.30 -0.07 0.03 -0.08 139 140 141 A A A Frequencies -- 1180.9312 1190.0358 1196.8165 Red. masses -- 1.4198 1.1132 1.9958 Frc consts -- 1.1666 0.9289 1.6843 IR Inten -- 149.8801 3.0365 6.2190 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.06 0.02 6 7 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.08 0.02 7 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 11 6 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 -0.29 -0.35 0.11 0.00 0.00 0.00 -0.14 -0.13 0.05 14 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.03 -0.10 0.03 0.00 0.00 0.00 -0.08 -0.12 0.06 17 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.08 -0.12 -0.01 18 1 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.18 0.07 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.01 -0.03 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 21 1 -0.03 0.04 0.01 0.00 0.00 0.00 -0.20 0.38 0.04 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.15 0.16 -0.08 24 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.06 0.01 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 0.03 26 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.04 27 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.15 -0.11 -0.06 28 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.06 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 30 1 0.01 0.03 0.00 0.00 0.00 0.00 -0.07 -0.50 -0.04 31 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.04 0.19 0.03 32 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.09 0.19 0.10 33 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 34 1 0.05 -0.05 0.00 0.00 0.00 0.00 -0.14 0.08 0.04 35 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.02 0.00 36 6 0.03 -0.05 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 37 1 0.32 -0.11 -0.04 0.00 0.00 0.00 -0.28 0.06 0.03 38 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 39 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.01 0.03 0.01 0.00 0.00 0.00 0.03 0.04 0.00 41 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 -0.12 0.40 0.04 0.00 0.00 0.00 0.07 -0.23 -0.02 45 1 -0.14 0.57 0.02 0.00 -0.01 0.00 -0.04 0.17 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 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 49 6 0.00 0.00 0.00 0.00 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 53 1 0.01 0.01 0.00 0.03 0.10 0.00 0.01 0.02 0.00 54 6 0.00 0.00 0.00 0.02 0.05 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.00 -0.22 -0.05 0.06 0.02 0.00 -0.01 56 6 0.00 0.00 0.00 0.04 -0.05 -0.01 0.00 0.00 0.00 57 1 -0.02 0.00 0.00 -0.42 -0.09 0.11 -0.02 0.00 0.00 58 1 0.00 0.00 0.00 0.17 0.51 -0.01 0.00 0.00 0.00 59 1 0.01 -0.01 0.00 0.42 -0.48 -0.14 0.01 -0.01 0.00 60 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.04 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.04 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 -0.01 74 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.06 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 78 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.07 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.06 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.03 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.06 0.04 -0.04 0.07 -0.04 0.04 -0.03 0.01 -0.01 87 1 -0.02 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.02 142 143 144 A A A Frequencies -- 1208.3905 1231.8268 1233.4991 Red. masses -- 1.1427 2.7051 2.5492 Frc consts -- 0.9831 2.4184 2.2852 IR Inten -- 89.0807 19.5178 163.4083 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 -0.01 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 0.00 0.00 0.05 0.00 -0.01 -0.04 0.00 0.01 4 8 0.00 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.00 5 7 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.02 0.00 6 7 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 7 6 -0.01 0.00 0.00 -0.09 -0.03 0.02 0.07 -0.01 -0.01 8 6 0.00 0.00 0.00 0.07 0.03 -0.01 -0.06 -0.02 0.01 9 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.04 -0.01 -0.01 10 1 0.00 0.00 0.00 -0.24 0.08 0.05 0.35 -0.11 -0.08 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.05 -0.02 -0.01 -0.04 0.02 0.01 13 1 0.01 0.01 -0.01 0.16 0.09 -0.06 -0.19 -0.12 0.06 14 6 0.00 0.00 0.00 -0.09 -0.04 0.02 0.07 0.02 -0.02 15 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 0.00 0.08 0.11 -0.08 -0.05 -0.05 0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 18 1 0.00 0.00 0.00 -0.03 -0.10 0.01 -0.03 0.07 0.02 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 20 1 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 0.00 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 -0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 -0.02 0.00 24 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 26 1 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.05 -0.01 -0.02 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 29 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 30 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 0.05 0.00 31 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 32 1 0.01 -0.01 -0.01 -0.07 0.05 0.02 -0.01 0.04 -0.01 33 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 34 1 0.00 0.00 0.00 0.19 -0.10 -0.01 0.19 -0.10 -0.02 35 6 0.00 0.00 0.00 -0.13 0.02 0.01 -0.12 0.01 0.01 36 6 0.00 0.00 0.00 0.03 0.01 0.00 0.03 0.01 0.00 37 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 38 6 0.00 0.00 0.00 0.01 0.03 0.00 0.01 0.03 0.00 39 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 40 1 0.00 0.00 0.00 0.05 0.07 0.01 0.03 0.04 0.01 41 6 0.00 0.00 0.00 0.08 -0.04 -0.01 0.08 -0.03 -0.01 42 6 0.00 0.00 0.00 -0.09 0.06 0.02 -0.09 0.07 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.00 0.00 0.00 0.13 -0.38 -0.04 0.12 -0.34 -0.03 45 1 0.00 -0.01 0.00 -0.02 0.12 0.01 -0.02 0.04 0.00 46 6 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 47 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 48 1 0.10 0.05 -0.04 0.02 0.00 -0.02 -0.02 0.00 0.02 49 6 -0.05 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 50 6 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.17 0.49 -0.04 0.00 0.00 -0.01 0.01 0.02 0.00 54 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.51 0.11 -0.15 -0.04 -0.01 0.01 0.03 0.01 -0.01 56 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.48 -0.09 0.13 -0.01 -0.01 0.00 -0.01 0.00 0.00 58 1 -0.10 -0.35 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 59 1 0.05 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.14 -0.03 -0.01 0.15 -0.04 0.00 61 6 0.00 0.00 0.00 0.16 0.08 -0.04 -0.16 -0.06 0.05 62 6 0.00 0.00 0.00 -0.05 0.00 0.02 -0.05 0.00 0.01 63 1 0.00 0.00 0.00 0.06 -0.02 -0.10 0.06 -0.02 -0.10 64 1 0.00 0.00 0.00 -0.07 0.00 -0.18 -0.08 -0.01 -0.20 65 1 0.00 0.00 0.00 0.10 -0.03 0.08 0.09 -0.04 0.07 66 6 0.00 0.00 0.00 -0.06 0.01 0.00 -0.06 0.01 -0.01 67 1 0.00 0.00 0.00 -0.04 -0.05 0.19 -0.05 -0.05 0.20 68 1 0.00 0.00 0.00 0.11 -0.04 0.06 0.10 -0.04 0.08 69 1 0.00 0.00 0.00 0.10 -0.02 -0.12 0.12 -0.02 -0.14 70 6 0.00 0.00 0.00 -0.07 -0.02 0.00 0.06 0.01 0.00 71 1 0.00 0.00 0.00 0.09 0.05 -0.14 -0.08 -0.03 0.12 72 1 0.00 0.00 0.00 0.00 -0.03 0.23 -0.01 0.03 -0.20 73 1 0.00 0.00 0.01 0.04 0.05 0.17 -0.02 -0.03 -0.18 74 6 0.00 0.00 0.00 -0.06 -0.02 0.03 0.06 0.02 -0.03 75 1 0.00 0.00 -0.01 -0.05 -0.02 -0.22 0.02 0.03 0.22 76 1 0.00 0.00 0.00 0.14 0.04 0.13 -0.13 -0.01 -0.12 77 1 0.00 0.00 0.00 -0.01 0.06 -0.19 0.01 -0.07 0.18 78 6 0.00 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 79 1 0.00 0.00 0.00 -0.04 0.05 0.01 -0.03 0.05 0.01 80 1 0.00 0.00 0.00 -0.06 0.05 0.02 -0.08 0.07 0.03 81 1 0.00 0.00 0.00 -0.08 0.04 0.02 -0.07 0.04 0.03 82 6 0.00 0.00 0.00 -0.04 -0.03 0.01 0.04 0.02 -0.02 83 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.06 0.03 84 1 0.00 0.00 0.00 -0.01 -0.14 0.00 0.01 0.16 0.00 85 1 0.00 0.00 0.00 0.01 -0.12 -0.02 -0.02 0.12 0.03 86 1 -0.03 0.04 -0.04 -0.06 0.01 0.01 0.02 0.01 -0.02 87 1 -0.02 0.00 -0.06 -0.02 0.01 0.00 0.00 0.00 -0.02 145 146 147 A A A Frequencies -- 1238.3656 1240.6243 1242.0595 Red. masses -- 1.8089 2.2163 2.8136 Frc consts -- 1.6344 2.0098 2.5574 IR Inten -- 89.3808 2.2381 7.9970 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.15 -0.01 0.00 0.06 0.00 0.00 0.00 0.01 8 6 0.01 -0.08 0.00 0.01 -0.02 0.01 -0.01 0.00 -0.05 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.47 0.15 0.11 -0.18 0.06 0.05 -0.02 0.00 -0.08 11 6 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.19 0.15 -0.05 0.07 0.06 -0.02 0.01 0.01 0.00 14 6 0.05 0.08 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 15 6 0.01 -0.06 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 -0.08 -0.19 0.05 -0.04 -0.08 0.02 0.00 0.00 0.00 17 6 -0.01 -0.01 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.02 0.05 0.01 -0.01 0.00 0.00 -0.01 0.00 19 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.02 0.03 0.01 -0.02 0.06 0.00 0.00 0.01 0.00 22 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 -0.03 -0.04 0.02 0.02 0.01 -0.02 0.00 0.00 0.00 24 1 0.07 0.08 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 26 1 -0.09 0.04 0.03 0.03 0.00 -0.02 0.01 0.00 0.00 27 1 0.04 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 28 6 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.10 -0.02 0.00 0.03 0.01 0.00 0.01 0.00 30 1 0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 31 6 0.01 0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 32 1 0.11 0.04 -0.07 -0.01 0.05 0.01 -0.01 0.01 0.01 33 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.00 34 1 0.01 -0.03 0.00 -0.04 0.05 0.01 -0.01 0.01 0.00 35 6 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 37 1 -0.10 0.01 0.01 0.18 -0.01 -0.02 0.03 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 0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 40 1 0.12 0.13 0.01 -0.27 -0.29 -0.05 -0.05 -0.05 -0.01 41 6 0.01 -0.03 0.00 0.00 0.04 -0.03 0.00 0.01 0.00 42 6 -0.01 0.05 0.00 0.01 -0.08 0.00 0.00 -0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.05 -0.16 -0.02 -0.08 0.28 0.03 -0.02 0.05 0.01 45 1 0.09 -0.49 -0.01 0.03 -0.16 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 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.01 0.00 0.00 -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 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 -0.03 -0.04 0.11 0.04 0.23 0.01 0.01 0.03 61 6 0.02 -0.10 0.01 0.01 -0.03 -0.04 0.08 0.00 0.34 62 6 0.00 0.01 0.01 -0.02 -0.03 -0.06 0.00 -0.01 -0.01 63 1 0.05 0.00 0.04 -0.15 0.00 -0.12 -0.03 0.00 -0.02 64 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.01 65 1 0.02 -0.02 0.01 -0.13 0.03 -0.10 -0.02 0.01 -0.01 66 6 0.01 0.01 0.01 -0.05 -0.01 -0.07 -0.01 0.00 -0.01 67 1 -0.03 -0.03 -0.01 0.06 0.09 0.14 0.01 0.02 0.01 68 1 0.01 0.01 -0.05 0.10 -0.06 0.13 0.01 -0.01 0.02 69 1 -0.02 -0.04 0.04 0.19 0.13 -0.27 0.02 0.02 -0.03 70 6 -0.01 0.04 0.00 0.00 0.02 0.01 -0.04 -0.02 -0.10 71 1 0.02 -0.09 -0.01 -0.02 -0.04 0.03 0.22 0.07 -0.33 72 1 0.09 -0.03 -0.09 0.02 -0.01 -0.03 0.10 -0.07 0.11 73 1 -0.08 -0.04 0.09 -0.04 -0.02 0.03 0.15 0.11 0.03 74 6 -0.01 0.04 0.00 0.00 0.01 0.01 -0.02 0.02 -0.09 75 1 0.10 -0.02 0.07 0.04 -0.01 0.01 -0.08 0.04 0.07 76 1 0.00 -0.09 -0.02 0.04 -0.02 0.03 -0.25 -0.05 -0.22 77 1 -0.11 -0.05 -0.07 -0.03 -0.01 -0.03 -0.14 -0.10 0.00 78 6 0.01 0.01 0.01 -0.04 -0.01 -0.09 -0.01 0.00 -0.01 79 1 -0.04 -0.02 -0.02 0.23 0.00 0.08 0.04 0.00 0.01 80 1 0.04 -0.05 -0.01 -0.26 0.19 0.10 -0.04 0.03 0.01 81 1 -0.07 0.04 -0.01 0.15 -0.08 0.16 0.03 -0.01 0.02 82 6 -0.02 0.03 0.00 -0.01 0.01 0.02 -0.03 0.00 -0.13 83 1 0.12 0.18 -0.02 0.04 0.07 -0.04 0.05 0.00 0.28 84 1 0.05 -0.02 0.02 -0.01 -0.05 0.00 0.27 0.29 0.09 85 1 0.03 -0.04 -0.03 0.04 0.02 -0.03 -0.23 -0.33 0.14 86 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 1242.4460 1251.7171 1259.6523 Red. masses -- 2.1244 2.7239 1.4530 Frc consts -- 1.9322 2.5145 1.3583 IR Inten -- 8.0931 81.4713 13.9634 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 4 8 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 6 7 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 -0.03 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.09 -0.03 -0.02 0.01 0.00 0.00 0.12 -0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.03 -0.03 0.01 0.04 0.03 -0.01 -0.05 -0.04 0.01 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 16 1 0.03 0.05 -0.02 0.01 -0.01 0.01 0.05 0.07 -0.04 17 6 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.06 -0.01 0.08 18 1 -0.02 0.02 0.01 0.02 -0.04 -0.02 -0.23 -0.05 0.16 19 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 0.03 -0.02 20 1 0.02 -0.01 0.00 -0.01 0.01 0.00 0.15 -0.15 0.03 21 1 0.02 -0.07 0.00 0.01 -0.03 -0.01 0.01 -0.15 0.02 22 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.02 0.07 23 1 -0.03 -0.02 0.03 0.00 0.01 0.00 -0.13 -0.06 0.11 24 1 0.03 0.04 -0.02 -0.01 -0.02 0.00 0.23 0.25 -0.11 25 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.05 26 1 -0.06 0.01 0.04 0.02 -0.01 0.00 -0.37 0.12 0.18 27 1 0.03 0.01 -0.02 0.01 0.00 -0.01 0.25 -0.04 -0.15 28 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.06 0.02 0.00 29 1 -0.01 -0.05 -0.01 -0.01 0.03 0.00 -0.03 -0.26 -0.06 30 1 0.02 0.03 0.00 0.01 -0.04 0.00 0.01 -0.16 -0.04 31 6 0.00 -0.01 -0.01 0.01 0.00 0.01 0.04 0.03 -0.05 32 1 0.05 -0.07 -0.04 -0.06 -0.01 0.04 0.38 0.03 -0.21 33 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 34 1 0.01 -0.05 0.00 0.00 0.00 0.01 -0.09 0.03 0.00 35 6 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.01 0.00 36 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.26 0.01 0.02 0.00 0.00 0.00 0.02 0.00 0.00 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.32 0.37 -0.05 -0.02 -0.02 0.00 -0.09 -0.09 0.00 41 6 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.10 0.01 0.01 0.00 0.00 0.02 -0.03 0.00 43 8 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 44 1 0.08 -0.28 -0.02 0.00 0.00 0.00 -0.02 0.09 0.01 45 1 -0.02 0.09 0.00 0.00 -0.01 0.00 -0.02 0.06 0.00 46 6 0.00 0.00 0.00 0.09 -0.15 -0.10 0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 -0.13 0.06 0.08 -0.01 0.01 0.01 48 1 0.00 -0.01 0.00 -0.12 -0.25 0.00 0.06 0.01 -0.03 49 6 0.00 0.00 0.00 0.22 0.08 -0.04 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.03 0.09 -0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 -0.03 -0.08 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.06 0.18 -0.02 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.07 0.01 0.02 0.00 0.00 0.00 55 1 -0.02 0.00 0.00 -0.36 -0.04 0.12 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.28 -0.14 0.07 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.19 -0.34 0.03 0.00 0.01 0.00 59 1 0.00 0.00 0.00 -0.09 0.10 0.03 0.00 0.00 0.00 60 6 -0.09 -0.10 0.20 0.00 0.00 0.00 0.02 0.02 -0.01 61 6 -0.01 0.02 0.00 -0.02 -0.03 0.00 0.00 0.02 0.00 62 6 0.04 0.03 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 63 1 -0.04 0.03 0.19 0.00 0.00 0.00 0.00 0.00 -0.03 64 1 -0.04 -0.12 0.15 0.00 0.00 0.00 0.00 0.02 -0.02 65 1 -0.20 -0.08 -0.23 0.00 0.00 0.00 0.02 0.01 0.02 66 6 0.02 0.05 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 67 1 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.02 68 1 0.12 0.04 -0.18 -0.01 0.00 0.01 0.00 -0.01 0.03 69 1 0.08 -0.01 -0.08 0.00 0.00 0.00 0.01 0.01 -0.01 70 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 71 1 0.00 0.02 0.00 -0.01 -0.02 0.02 -0.01 0.02 0.00 72 1 -0.02 0.01 0.01 0.01 0.00 -0.04 -0.02 0.01 0.02 73 1 0.01 0.00 -0.02 -0.02 -0.02 -0.01 0.01 0.01 -0.02 74 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 75 1 -0.02 0.01 -0.01 0.02 0.00 0.04 -0.02 0.00 -0.01 76 1 0.00 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.00 77 1 0.02 0.01 0.01 -0.02 -0.02 0.01 0.02 0.01 0.01 78 6 0.03 0.03 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 0.24 -0.20 -0.01 0.00 0.00 0.00 -0.01 0.03 0.01 80 1 -0.17 -0.05 0.11 0.00 0.00 0.00 0.00 0.02 0.00 81 1 -0.13 0.05 0.19 0.01 0.00 0.00 0.03 -0.01 -0.01 82 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 1 -0.02 -0.03 0.01 0.01 0.02 0.00 -0.02 -0.03 0.00 84 1 -0.01 0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 85 1 -0.01 0.01 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 86 1 -0.01 0.00 0.01 -0.34 -0.13 0.31 -0.05 0.00 0.02 87 1 0.01 0.00 0.01 0.04 -0.04 0.24 0.02 -0.01 0.02 151 152 153 A A A Frequencies -- 1267.7303 1270.1324 1279.6566 Red. masses -- 2.2930 2.2509 1.5003 Frc consts -- 2.1712 2.1395 1.4475 IR Inten -- 9.5114 74.7499 220.9410 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.06 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 5 7 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 6 7 0.00 0.02 0.00 -0.01 0.04 -0.01 0.00 0.01 0.00 7 6 0.10 -0.02 -0.02 -0.04 0.01 0.01 0.00 -0.01 0.00 8 6 -0.03 -0.01 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.00 0.01 -0.02 0.01 0.00 0.05 -0.02 -0.01 11 6 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 12 6 -0.05 0.03 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 13 1 -0.38 -0.28 0.12 0.19 0.14 -0.06 -0.08 -0.06 0.03 14 6 0.15 0.06 -0.03 -0.07 -0.03 0.02 0.03 0.02 -0.01 15 6 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 16 1 -0.17 -0.21 0.12 0.08 0.10 -0.05 -0.04 -0.05 0.02 17 6 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 0.03 18 1 -0.03 0.14 0.02 0.12 -0.05 -0.08 0.06 0.13 0.00 19 6 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.01 20 1 0.00 -0.08 -0.01 -0.02 0.07 0.00 0.00 -0.02 0.00 21 1 0.03 0.05 0.00 0.01 -0.10 -0.01 -0.04 0.16 0.01 22 6 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.03 23 1 -0.02 -0.06 -0.01 -0.03 0.01 0.03 0.13 0.08 -0.09 24 1 0.01 0.01 0.00 -0.02 -0.03 -0.01 -0.07 -0.06 0.07 25 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.04 26 1 0.05 0.00 -0.03 0.02 -0.02 0.01 0.01 0.01 -0.03 27 1 -0.10 0.02 0.05 0.02 0.02 -0.03 -0.04 -0.05 0.06 28 6 0.01 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 -0.02 29 1 -0.01 0.02 0.00 -0.01 0.09 0.01 0.05 -0.06 0.01 30 1 0.01 0.09 0.01 0.03 -0.07 0.00 -0.08 0.18 0.02 31 6 0.00 -0.01 -0.01 -0.01 -0.02 0.03 -0.02 -0.02 0.00 32 1 0.03 -0.03 -0.03 0.00 -0.18 0.03 0.11 0.07 -0.06 33 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 34 1 -0.11 0.03 0.01 -0.27 0.09 0.02 0.01 -0.01 -0.01 35 6 0.08 0.01 -0.01 0.18 0.02 -0.01 0.00 0.00 0.00 36 6 -0.01 -0.02 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 37 1 -0.24 0.02 0.02 -0.54 0.05 0.06 -0.02 0.00 0.00 38 6 -0.01 -0.01 0.00 -0.02 -0.03 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 0.04 0.04 0.00 -0.01 -0.01 0.00 41 6 -0.02 0.00 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 42 6 0.02 0.03 0.00 0.05 0.06 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 44 1 -0.04 0.11 0.01 -0.11 0.27 0.03 0.00 0.00 0.00 45 1 0.05 -0.29 -0.01 -0.02 0.14 0.00 0.01 -0.07 0.00 46 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.07 -0.05 -0.06 47 6 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.05 0.07 0.07 48 1 -0.19 -0.06 0.09 0.08 0.03 -0.03 0.64 0.13 -0.30 49 6 0.05 0.01 -0.01 -0.02 -0.01 0.01 -0.09 -0.01 0.03 50 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 51 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 52 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.02 0.02 -0.01 53 1 0.01 0.04 0.00 -0.01 -0.02 0.00 -0.02 -0.09 0.01 54 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 55 1 -0.05 0.00 0.02 0.02 0.00 -0.01 0.07 -0.01 -0.02 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 57 1 -0.03 -0.01 0.01 0.02 0.01 0.00 0.04 0.02 -0.01 58 1 -0.05 -0.09 0.00 0.02 0.04 0.00 0.09 0.20 -0.01 59 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 60 6 0.08 -0.03 -0.02 0.15 -0.06 -0.03 0.00 -0.01 0.00 61 6 0.10 0.14 -0.02 -0.04 -0.05 0.01 0.01 0.01 0.00 62 6 -0.03 0.01 0.01 -0.05 0.02 0.02 0.00 0.00 0.00 63 1 0.07 -0.01 -0.03 0.14 -0.03 -0.06 0.01 0.00 0.00 64 1 -0.04 0.00 -0.08 -0.08 0.00 -0.17 0.00 0.00 -0.01 65 1 0.06 -0.05 0.03 0.10 -0.08 0.06 0.00 -0.01 0.00 66 6 -0.03 0.01 0.00 -0.06 0.02 0.01 0.00 0.00 0.00 67 1 -0.03 -0.02 0.09 -0.06 -0.06 0.17 0.00 0.00 0.01 68 1 0.09 -0.02 0.01 0.15 -0.03 0.02 0.01 0.00 0.00 69 1 0.05 -0.04 -0.05 0.10 -0.08 -0.09 0.00 0.00 0.00 70 6 -0.04 -0.05 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 71 1 0.04 0.12 -0.07 -0.02 -0.05 0.03 0.00 0.01 -0.01 72 1 -0.05 -0.01 0.19 0.02 0.00 -0.07 -0.01 0.00 0.02 73 1 0.12 0.10 0.02 -0.04 -0.03 -0.01 0.01 0.01 0.00 74 6 -0.04 -0.05 0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 75 1 -0.09 -0.01 -0.17 0.03 0.01 0.07 -0.01 0.00 -0.02 76 1 0.07 0.11 0.08 -0.02 -0.03 -0.03 0.01 0.01 0.01 77 1 0.10 0.10 -0.06 -0.04 -0.05 0.02 0.01 0.01 -0.01 78 6 -0.02 0.01 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 79 1 -0.04 0.03 0.00 -0.08 0.07 0.00 0.00 0.00 0.00 80 1 -0.03 0.03 0.01 -0.06 0.06 0.02 0.00 0.00 0.00 81 1 -0.04 0.02 0.00 -0.08 0.04 0.00 0.00 0.00 0.00 82 6 -0.02 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 83 1 -0.04 -0.06 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 84 1 -0.04 -0.10 -0.01 0.01 0.04 0.00 0.00 -0.02 0.00 85 1 -0.02 -0.09 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 86 1 0.10 -0.02 -0.01 -0.02 0.01 0.01 -0.40 0.02 0.13 87 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.01 0.04 154 155 156 A A A Frequencies -- 1286.4993 1287.7662 1303.7893 Red. masses -- 1.2939 1.3817 2.1984 Frc consts -- 1.2618 1.3500 2.2018 IR Inten -- 46.2915 12.0986 30.0674 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 0.00 0.00 -0.03 -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 0.01 -0.01 0.02 0.00 0.01 0.00 0.01 0.02 0.00 6 7 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.02 0.01 0.05 0.07 -0.01 8 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.11 -0.08 -0.02 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.04 -0.01 10 1 0.06 -0.02 -0.01 0.07 -0.02 -0.02 -0.59 0.17 0.14 11 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.01 12 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.02 -0.06 0.01 13 1 -0.07 -0.05 0.02 0.06 0.04 -0.02 0.19 0.15 -0.06 14 6 0.02 0.02 -0.01 -0.04 -0.01 0.01 -0.02 -0.02 0.01 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 16 1 -0.05 -0.08 0.06 0.01 0.02 -0.02 0.05 0.07 -0.01 17 6 -0.01 0.02 -0.06 0.01 -0.03 0.03 0.00 -0.02 -0.01 18 1 -0.14 -0.27 0.01 -0.37 0.00 0.22 -0.09 0.02 0.03 19 6 0.00 0.05 0.04 0.02 0.00 0.05 0.01 0.00 0.01 20 1 -0.01 -0.16 -0.03 0.04 -0.34 -0.04 -0.01 -0.02 -0.01 21 1 0.11 -0.19 -0.01 0.01 0.44 0.03 0.02 0.03 0.00 22 6 0.02 -0.03 0.01 -0.04 -0.03 -0.07 -0.01 -0.01 0.00 23 1 -0.28 -0.25 0.14 0.01 -0.15 -0.09 -0.05 -0.06 0.02 24 1 0.17 0.12 -0.15 0.13 0.17 -0.01 0.06 0.07 -0.02 25 6 -0.04 0.03 -0.07 0.03 0.03 0.02 0.00 0.00 -0.01 26 1 0.13 -0.05 -0.04 0.10 0.03 -0.13 0.02 0.00 -0.01 27 1 -0.09 0.16 -0.04 -0.32 0.05 0.17 -0.04 0.03 0.01 28 6 0.01 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 0.01 29 1 -0.15 0.33 0.00 -0.05 -0.01 -0.02 -0.02 0.03 0.00 30 1 0.18 -0.33 -0.04 -0.01 0.31 0.02 0.03 -0.03 0.00 31 6 0.02 0.01 0.00 0.02 -0.01 -0.09 0.00 0.00 -0.01 32 1 -0.32 -0.04 0.16 -0.16 0.25 -0.01 -0.06 0.01 0.02 33 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.04 -0.04 0.02 0.04 0.02 -0.01 0.01 35 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 37 1 0.02 0.00 0.00 -0.08 0.01 0.01 0.08 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.01 0.01 0.00 0.03 0.03 0.00 -0.11 -0.12 0.00 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.02 0.00 -0.02 0.04 0.00 0.01 -0.04 0.00 45 1 0.01 -0.05 0.00 -0.01 0.07 0.00 -0.08 0.20 0.01 46 6 0.02 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 47 6 -0.01 0.02 0.02 0.00 -0.01 0.00 -0.01 0.01 0.01 48 1 0.21 0.05 -0.09 -0.07 -0.01 0.01 0.08 0.01 -0.03 49 6 -0.04 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 50 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 -0.01 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 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 54 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.05 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.04 0.07 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 59 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.05 0.00 61 6 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.13 0.17 0.03 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 63 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.03 64 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.03 0.00 65 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 -0.03 -0.01 68 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 69 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 70 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 71 1 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.04 0.16 0.03 72 1 0.01 0.00 0.01 0.01 0.00 -0.02 -0.14 0.05 0.01 73 1 0.00 0.00 0.01 -0.02 -0.02 0.00 0.11 0.06 -0.17 74 6 0.00 0.00 0.00 0.01 0.01 0.00 0.03 -0.05 -0.01 75 1 0.01 0.00 -0.01 0.01 0.00 0.02 -0.15 0.05 0.02 76 1 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.06 0.17 -0.02 77 1 -0.01 0.00 -0.01 -0.02 -0.02 0.01 0.14 0.05 0.12 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.04 -0.02 80 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 81 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.01 83 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 -0.13 0.00 84 1 0.01 -0.01 0.00 0.01 0.01 0.00 -0.13 0.13 -0.05 85 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.11 0.11 0.10 86 1 -0.12 0.01 0.03 0.03 0.00 -0.01 -0.04 0.00 0.02 87 1 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 157 158 159 A A A Frequencies -- 1308.7579 1335.1222 1340.1745 Red. masses -- 2.4007 1.4753 1.3700 Frc consts -- 2.4228 1.5495 1.4497 IR Inten -- 27.9243 47.7555 3.3093 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 -0.04 -0.01 0.01 -0.03 -0.01 0.01 4 8 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 -0.03 6 7 -0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 7 6 0.01 0.02 0.00 0.07 0.02 -0.01 0.05 -0.01 -0.01 8 6 0.03 -0.02 -0.01 -0.01 0.04 0.00 0.00 0.04 0.00 9 6 0.02 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 10 1 -0.15 0.04 0.04 -0.08 0.01 0.02 -0.05 0.00 0.01 11 6 -0.01 0.01 0.00 0.02 0.01 -0.01 0.02 -0.01 -0.01 12 6 -0.01 -0.01 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 13 1 0.04 0.03 -0.01 0.00 0.01 0.00 0.04 0.04 -0.01 14 6 0.00 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.03 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.01 16 1 0.01 0.01 0.00 0.06 0.11 -0.01 0.06 0.11 -0.04 17 6 0.00 0.00 0.00 0.04 -0.02 -0.07 0.00 -0.05 0.02 18 1 0.00 0.01 0.00 -0.40 0.23 0.14 0.09 0.45 -0.02 19 6 0.00 0.00 0.00 0.02 -0.05 0.03 0.03 -0.04 0.02 20 1 0.00 0.01 0.00 -0.16 0.47 0.01 0.00 0.03 0.01 21 1 0.00 -0.02 0.00 0.09 -0.12 -0.01 0.01 0.33 0.02 22 6 0.00 0.00 0.00 -0.01 0.03 0.02 -0.03 -0.01 -0.02 23 1 -0.01 0.00 0.01 -0.07 -0.04 0.05 -0.10 -0.18 0.02 24 1 0.00 0.01 0.00 -0.01 0.04 0.07 0.18 0.21 -0.07 25 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.00 -0.02 26 1 -0.03 0.01 0.01 -0.11 0.01 0.09 0.26 -0.11 -0.10 27 1 0.03 -0.01 -0.01 0.04 -0.01 -0.01 -0.16 0.13 0.04 28 6 0.00 0.00 0.00 -0.02 0.03 0.03 0.02 0.05 0.03 29 1 0.00 0.01 0.00 0.03 -0.37 -0.05 0.01 0.03 0.01 30 1 -0.01 0.00 0.00 0.01 0.11 0.01 0.14 -0.32 -0.03 31 6 0.01 -0.01 0.00 0.06 0.01 -0.06 -0.05 0.03 0.04 32 1 0.00 0.02 0.00 -0.43 -0.07 0.16 0.32 -0.34 -0.12 33 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 34 1 -0.04 0.01 0.00 0.00 -0.01 0.02 0.03 -0.03 -0.02 35 6 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 36 6 0.05 -0.05 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 37 1 -0.26 0.01 0.02 -0.02 0.00 0.00 0.06 -0.01 -0.01 38 6 0.01 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 39 6 -0.04 -0.05 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 40 1 0.43 0.46 0.00 -0.02 -0.02 0.00 -0.03 -0.02 0.00 41 6 -0.03 -0.16 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 42 6 -0.06 0.07 0.01 0.02 0.00 0.00 0.02 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 0.14 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 45 1 -0.02 0.04 0.00 0.02 0.02 -0.01 0.01 0.05 0.00 46 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.04 0.01 -0.02 0.06 0.00 -0.01 0.02 0.01 -0.02 49 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -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 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 54 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 55 1 0.01 0.00 0.00 0.05 0.01 -0.01 -0.02 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 -0.03 -0.01 0.01 0.01 0.00 0.00 58 1 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 60 6 0.01 0.23 0.02 0.00 0.01 0.00 0.00 0.02 0.00 61 6 -0.03 0.05 0.01 0.03 -0.04 -0.01 0.02 -0.03 0.00 62 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 -0.16 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.12 0.13 0.03 0.01 0.01 0.00 0.01 0.02 0.01 65 1 -0.03 0.19 0.06 0.00 0.01 0.00 0.00 0.02 0.01 66 6 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.11 0.13 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 68 1 -0.16 -0.03 0.16 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.05 0.20 0.00 0.00 0.01 0.00 0.00 0.02 0.00 70 6 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 71 1 -0.01 0.05 0.01 0.02 -0.03 -0.02 0.02 -0.02 -0.02 72 1 -0.04 0.01 0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.02 73 1 0.04 0.03 -0.06 -0.01 0.01 0.01 -0.01 0.01 0.00 74 6 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 75 1 -0.04 0.01 -0.01 0.05 -0.02 0.01 0.04 -0.01 0.01 76 1 -0.02 0.04 -0.01 0.03 -0.03 0.01 0.02 -0.02 0.01 77 1 0.05 0.02 0.04 -0.01 0.01 -0.01 -0.01 0.00 0.00 78 6 -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.07 0.15 0.10 0.00 0.00 0.00 0.01 0.00 0.01 80 1 0.06 0.17 -0.08 0.00 0.00 0.00 0.01 0.01 -0.01 81 1 0.11 -0.10 -0.02 0.01 0.00 0.00 0.02 -0.01 0.00 82 6 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 83 1 -0.01 -0.04 0.00 0.03 0.04 -0.01 0.02 0.03 0.00 84 1 -0.04 0.03 -0.02 0.03 -0.01 0.01 0.02 0.00 0.01 85 1 -0.03 0.03 0.03 0.02 -0.01 -0.02 0.02 0.00 -0.02 86 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 87 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 160 161 162 A A A Frequencies -- 1351.1149 1358.1372 1359.6109 Red. masses -- 2.0458 1.7131 1.8293 Frc consts -- 2.2004 1.8617 1.9924 IR Inten -- 30.9941 59.7972 327.5666 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 -0.09 -0.02 0.02 -0.01 0.00 0.00 0.06 0.01 -0.01 4 8 0.03 0.01 0.00 -0.02 0.00 0.00 0.04 0.01 0.00 5 7 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 -0.02 6 7 -0.02 0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 7 6 0.14 -0.01 -0.03 0.02 -0.01 0.00 -0.09 0.02 0.02 8 6 0.03 0.11 -0.01 0.02 0.02 -0.01 -0.05 -0.08 0.01 9 6 -0.04 -0.04 0.01 -0.01 -0.01 0.00 0.03 0.03 -0.01 10 1 -0.25 0.03 0.06 -0.07 0.01 0.02 0.21 -0.03 -0.05 11 6 0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 12 6 -0.03 0.01 0.01 0.00 0.01 0.00 0.02 -0.02 0.00 13 1 -0.03 0.02 0.01 -0.04 -0.02 0.01 0.06 0.01 -0.02 14 6 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.04 0.00 15 6 -0.02 0.03 0.01 0.01 0.01 0.00 0.01 -0.03 0.00 16 1 0.14 0.22 -0.05 -0.01 -0.02 0.01 -0.03 -0.06 -0.01 17 6 -0.02 -0.01 0.01 0.00 0.03 0.01 0.01 -0.04 -0.01 18 1 0.14 0.04 -0.06 -0.02 -0.30 0.02 0.08 0.54 -0.05 19 6 0.00 0.02 -0.01 -0.02 0.03 -0.01 0.03 -0.05 0.02 20 1 0.05 -0.12 0.00 0.05 -0.18 -0.01 -0.06 0.29 0.03 21 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 0.03 0.13 0.01 22 6 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.01 23 1 -0.03 0.03 0.03 0.12 0.08 -0.07 -0.15 -0.12 0.08 24 1 0.09 0.08 -0.05 -0.09 -0.10 0.01 0.14 0.18 -0.02 25 6 0.01 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 26 1 -0.20 0.13 0.01 0.14 -0.06 -0.03 -0.09 0.04 0.01 27 1 0.17 -0.05 -0.08 -0.14 0.01 0.08 0.15 0.01 -0.09 28 6 0.00 -0.09 -0.05 0.00 0.04 0.02 0.00 -0.02 -0.02 29 1 -0.08 0.48 0.06 0.03 -0.20 -0.03 -0.01 0.15 0.03 30 1 -0.11 0.12 0.01 0.05 -0.02 0.00 -0.02 -0.07 -0.01 31 6 -0.01 -0.04 0.03 -0.01 0.02 -0.02 0.01 -0.02 0.03 32 1 0.06 0.47 -0.01 0.08 -0.26 -0.05 -0.04 0.22 0.05 33 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 34 1 -0.02 0.04 0.01 0.01 -0.02 -0.01 -0.05 0.05 0.01 35 6 0.01 -0.04 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 36 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 37 1 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.02 0.02 0.00 38 6 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 40 1 0.05 0.04 0.00 -0.03 -0.03 0.00 0.12 0.10 0.00 41 6 0.00 0.02 0.00 0.00 -0.02 0.00 -0.03 0.03 0.01 42 6 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 -0.03 0.01 43 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 44 1 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.03 0.04 0.01 45 1 0.00 0.10 0.00 -0.01 0.02 0.00 0.02 -0.08 0.00 46 6 -0.02 -0.02 0.00 -0.03 -0.06 0.01 -0.02 -0.03 0.01 47 6 0.00 0.01 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 48 1 0.00 -0.02 0.00 -0.21 -0.11 0.07 -0.15 -0.07 0.04 49 6 -0.01 0.05 0.01 -0.04 0.17 0.03 -0.03 0.10 0.01 50 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 51 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 0.03 0.00 -0.01 52 6 0.02 -0.01 0.00 0.08 -0.02 -0.02 0.05 -0.01 -0.01 53 1 -0.03 -0.12 0.01 -0.12 -0.42 0.02 -0.06 -0.22 0.01 54 6 -0.01 -0.01 0.00 -0.03 -0.07 0.00 -0.02 -0.05 0.00 55 1 0.11 0.01 -0.03 0.29 0.05 -0.08 0.14 0.02 -0.03 56 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 57 1 -0.11 -0.04 0.03 -0.38 -0.12 0.09 -0.22 -0.07 0.05 58 1 0.01 0.04 0.00 0.06 0.20 0.00 0.03 0.11 0.00 59 1 -0.03 0.03 0.01 -0.08 0.08 0.03 -0.03 0.03 0.01 60 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 61 6 0.02 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.04 0.00 62 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 63 1 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 64 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.02 65 1 -0.02 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.02 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.02 -0.04 0.02 68 1 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.02 69 1 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.02 -0.03 0.02 70 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 71 1 0.05 -0.05 -0.05 0.01 -0.02 0.00 -0.03 0.03 0.03 72 1 0.08 -0.04 -0.07 0.01 0.00 -0.01 -0.05 0.03 0.05 73 1 -0.01 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 74 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 75 1 0.08 -0.04 0.04 0.01 0.00 0.01 -0.06 0.02 -0.04 76 1 0.07 -0.04 0.03 0.00 -0.01 0.00 -0.04 0.03 -0.02 77 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.03 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 80 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 81 1 -0.03 0.01 0.01 0.02 -0.01 0.00 -0.05 0.01 0.01 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 1 0.06 0.07 -0.01 0.01 0.01 0.00 -0.05 -0.05 0.01 84 1 0.04 0.03 0.03 0.00 0.02 0.00 -0.02 -0.05 -0.02 85 1 0.03 0.03 -0.04 0.00 0.02 0.00 -0.01 -0.05 0.02 86 1 -0.03 -0.02 0.03 -0.03 -0.03 0.02 -0.03 -0.02 0.01 87 1 0.03 -0.01 0.00 0.08 -0.03 0.00 0.03 0.00 0.00 163 164 165 A A A Frequencies -- 1368.8773 1371.1579 1378.3105 Red. masses -- 2.5781 2.2997 1.9185 Frc consts -- 2.8463 2.5474 2.1474 IR Inten -- 17.3519 132.7091 126.5747 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 0.02 0.01 0.00 0.01 0.00 0.00 4 8 0.00 0.00 0.00 -0.11 -0.03 0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 6 7 0.00 0.00 0.00 0.03 0.01 0.01 0.01 0.00 0.00 7 6 -0.01 0.02 0.00 -0.02 0.01 0.00 -0.04 -0.09 0.01 8 6 -0.03 -0.03 0.01 -0.03 -0.03 0.01 0.12 0.08 -0.03 9 6 0.01 0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.01 10 1 0.08 -0.01 -0.02 0.10 -0.01 -0.02 -0.18 0.02 0.04 11 6 0.01 0.02 0.00 0.01 0.01 0.00 -0.03 -0.08 0.01 12 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.05 0.07 -0.01 13 1 0.05 0.03 -0.02 0.06 0.03 -0.02 -0.11 -0.06 0.03 14 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.08 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.26 -0.33 0.09 17 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.05 -0.01 18 1 0.00 -0.04 0.00 0.10 0.21 -0.06 -0.02 0.34 0.01 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.02 20 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.06 -0.07 -0.03 21 1 0.00 0.02 0.00 0.01 -0.03 0.00 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.08 -0.03 23 1 0.00 0.00 0.00 -0.08 -0.03 0.05 -0.24 -0.22 0.11 24 1 0.00 0.01 0.00 0.02 0.02 0.01 -0.28 -0.26 0.18 25 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.06 -0.05 -0.04 26 1 0.01 0.00 0.00 -0.15 0.08 0.04 -0.34 0.07 0.20 27 1 -0.01 0.00 0.00 0.10 -0.04 -0.05 -0.16 0.07 0.06 28 6 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.06 0.27 0.03 -0.06 0.09 -0.01 30 1 0.00 0.00 0.00 -0.07 0.16 0.01 0.00 -0.09 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 32 1 0.01 0.00 0.00 -0.10 0.16 0.05 0.01 0.00 0.01 33 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 34 1 0.00 0.00 0.00 0.03 -0.06 0.01 -0.05 0.01 0.01 35 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.11 -0.04 0.00 0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.07 0.03 0.01 0.00 0.00 0.00 40 1 0.01 0.01 0.00 -0.44 -0.36 0.02 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.17 -0.08 -0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.12 0.10 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.02 -0.12 -0.01 0.00 0.00 0.00 45 1 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.06 0.02 0.02 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.09 0.04 -0.03 -0.08 -0.03 0.03 -0.01 0.00 0.00 49 6 0.03 -0.06 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 50 6 0.07 0.17 -0.02 0.00 0.00 0.00 0.01 0.02 0.00 51 6 -0.18 -0.06 0.05 0.01 0.00 0.00 -0.02 0.00 0.00 52 6 -0.11 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 53 1 -0.13 -0.49 0.05 -0.02 -0.06 0.00 -0.01 -0.05 0.00 54 6 0.05 0.10 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 55 1 0.51 0.08 -0.13 0.04 0.01 -0.01 0.04 0.01 -0.01 56 6 0.13 -0.14 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 57 1 -0.14 -0.03 0.04 -0.05 -0.02 0.01 -0.02 -0.01 0.01 58 1 0.07 0.17 -0.01 0.01 0.04 0.00 0.01 0.02 0.00 59 1 -0.30 0.35 0.09 -0.01 0.01 0.00 -0.03 0.04 0.01 60 6 0.00 0.00 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 61 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.04 -0.02 0.01 62 6 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.05 -0.04 0.09 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.08 0.09 0.14 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.10 0.08 0.07 0.00 0.00 0.00 66 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.05 0.12 -0.10 0.00 -0.01 0.00 68 1 0.00 0.00 0.00 0.02 -0.02 -0.09 -0.01 0.00 0.01 69 1 0.00 0.00 0.00 0.06 0.10 -0.05 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 71 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 -0.03 0.00 72 1 -0.01 0.00 0.02 -0.02 0.01 0.03 -0.01 0.02 -0.02 73 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.03 -0.01 74 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 75 1 -0.01 0.00 -0.02 -0.01 0.01 -0.04 0.00 0.01 0.04 76 1 -0.01 0.01 0.00 -0.04 0.00 -0.02 0.01 -0.02 0.00 77 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 -0.03 0.03 78 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.11 -0.14 0.02 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.10 -0.12 -0.07 0.00 0.00 0.00 81 1 0.00 0.00 0.00 0.21 -0.05 -0.03 0.00 0.00 0.00 82 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 83 1 -0.02 -0.02 0.00 -0.03 -0.03 0.01 0.06 0.04 -0.01 84 1 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.10 0.01 85 1 0.00 -0.03 0.00 0.00 -0.04 0.01 -0.01 0.10 0.00 86 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 1 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 166 167 168 A A A Frequencies -- 1381.0716 1386.1459 1387.7121 Red. masses -- 1.8518 1.9454 2.1580 Frc consts -- 2.0811 2.2023 2.4485 IR Inten -- 29.5036 40.3875 157.2850 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 0.01 0.00 5 7 -0.02 -0.02 0.00 -0.02 -0.01 0.02 0.02 0.01 -0.01 6 7 -0.01 0.00 0.01 -0.03 0.00 -0.01 -0.04 0.00 0.00 7 6 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.11 0.06 -0.03 0.02 0.01 -0.01 -0.02 0.00 0.00 9 6 -0.04 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 -0.15 0.01 0.03 -0.05 0.00 0.01 0.02 0.00 0.00 11 6 -0.03 -0.07 0.01 -0.02 0.00 0.00 0.01 0.01 0.00 12 6 0.05 0.07 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 13 1 -0.15 -0.10 0.04 -0.10 -0.08 0.03 0.05 0.04 -0.02 14 6 -0.01 0.08 0.00 0.03 0.01 -0.01 -0.01 -0.02 0.00 15 6 0.02 -0.03 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 16 1 -0.10 -0.17 0.03 0.07 0.04 -0.01 -0.06 -0.04 0.01 17 6 -0.01 0.01 -0.01 -0.02 0.09 0.02 0.05 -0.06 -0.02 18 1 0.02 0.12 -0.03 0.12 -0.48 -0.04 -0.24 0.25 0.12 19 6 0.02 0.00 -0.01 0.02 -0.13 -0.02 -0.02 0.10 0.01 20 1 0.00 0.21 0.03 0.02 0.26 0.08 -0.03 -0.11 -0.05 21 1 0.03 -0.10 0.00 -0.06 0.53 0.01 0.04 -0.41 -0.01 22 6 -0.04 -0.08 0.03 0.01 0.06 -0.01 -0.03 -0.05 0.01 23 1 0.14 0.18 -0.06 -0.16 -0.25 0.07 0.23 0.26 -0.11 24 1 0.30 0.27 -0.17 0.01 0.06 0.01 -0.07 -0.09 0.03 25 6 -0.10 0.05 0.05 0.00 -0.02 -0.01 0.04 -0.02 -0.01 26 1 0.40 -0.10 -0.22 -0.11 0.01 0.05 0.11 -0.05 -0.02 27 1 0.35 -0.12 -0.15 0.03 0.04 -0.02 -0.28 0.06 0.13 28 6 0.02 0.01 -0.02 -0.01 0.02 0.01 -0.01 0.07 0.01 29 1 0.12 -0.18 0.01 0.00 -0.13 -0.03 0.05 -0.13 0.00 30 1 -0.02 0.07 0.00 0.00 -0.04 0.01 0.08 -0.27 -0.03 31 6 0.02 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.03 0.01 32 1 -0.13 0.10 0.05 0.04 -0.13 -0.01 0.13 0.07 -0.06 33 6 0.00 0.01 0.00 0.01 0.04 0.00 0.00 0.06 0.00 34 1 0.04 -0.01 0.00 -0.16 0.11 0.00 -0.22 0.14 0.02 35 6 0.01 0.00 0.00 0.04 -0.08 0.00 0.04 -0.12 0.00 36 6 0.01 -0.01 0.00 0.08 -0.03 -0.01 0.10 -0.03 -0.01 37 1 -0.06 0.00 0.00 -0.18 0.02 0.01 -0.20 0.02 0.01 38 6 -0.01 0.00 0.00 -0.06 0.03 0.01 -0.08 0.04 0.01 39 6 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.05 -0.01 0.00 40 1 -0.05 -0.04 0.00 -0.12 -0.09 0.01 -0.12 -0.08 0.01 41 6 0.02 0.00 0.00 0.11 0.02 -0.01 0.13 0.02 -0.01 42 6 0.01 0.01 0.00 -0.06 0.03 0.01 -0.09 0.04 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.06 0.00 0.01 -0.08 0.01 0.01 45 1 -0.05 -0.02 0.02 -0.01 -0.04 0.00 0.01 0.02 0.00 46 6 0.00 0.01 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 0.01 0.02 0.01 -0.02 0.02 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 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 -0.02 0.00 0.00 0.01 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 0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 59 1 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 61 6 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 62 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 63 1 0.01 -0.01 0.02 -0.04 0.01 0.00 -0.07 0.03 -0.02 64 1 0.01 0.01 0.02 -0.01 -0.03 0.00 -0.02 -0.05 -0.03 65 1 0.02 0.01 0.01 -0.03 0.01 -0.01 -0.06 0.00 -0.03 66 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 67 1 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 68 1 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.05 0.01 -0.01 69 1 0.01 0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 70 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 -0.02 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 72 1 -0.01 0.02 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 73 1 -0.03 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 74 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.00 76 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 77 1 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 78 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 79 1 0.02 -0.03 0.00 0.03 -0.09 -0.01 0.02 -0.09 -0.02 80 1 0.02 -0.02 -0.01 0.03 -0.09 -0.01 0.02 -0.09 -0.01 81 1 0.03 -0.01 0.00 0.06 0.00 -0.01 0.05 0.00 0.00 82 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 83 1 0.05 0.03 0.00 0.03 0.03 0.00 0.00 0.00 0.00 84 1 -0.01 0.09 0.01 0.00 0.04 0.01 0.01 -0.01 0.00 85 1 -0.01 0.09 0.00 0.00 0.04 -0.01 0.01 -0.01 0.00 86 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 87 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1392.6352 1395.5343 1397.1305 Red. masses -- 1.2429 1.2449 1.5167 Frc consts -- 1.4203 1.4285 1.7443 IR Inten -- 25.2852 7.5241 108.2791 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 13 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.06 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 16 1 0.01 0.01 0.00 -0.02 -0.01 0.01 0.17 0.15 -0.08 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.02 18 1 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.27 0.01 -0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.10 -0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 0.05 0.03 22 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.02 0.02 23 1 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.22 0.12 -0.10 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 25 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.08 -0.03 -0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.01 27 1 -0.03 0.01 0.01 0.05 -0.02 -0.02 -0.36 0.16 0.16 28 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.05 0.08 0.01 29 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.06 30 1 0.01 -0.03 0.00 -0.02 0.07 0.01 0.17 -0.39 -0.09 31 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.05 -0.07 0.01 32 1 0.01 0.02 0.00 0.01 -0.06 -0.01 -0.18 0.42 0.11 33 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 34 1 0.00 0.01 0.00 -0.02 0.00 0.00 0.15 -0.06 0.01 35 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 40 1 0.02 0.02 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 41 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 42 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.03 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 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 0.00 0.00 0.00 -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 0.00 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 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 61 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 62 6 -0.06 -0.01 -0.08 0.04 0.01 0.04 0.00 0.00 0.00 63 1 0.20 -0.10 0.33 -0.15 0.07 -0.19 0.01 0.00 -0.02 64 1 0.09 0.14 0.36 -0.07 -0.11 -0.20 0.00 0.01 -0.01 65 1 0.35 0.09 0.19 -0.18 -0.05 -0.10 0.00 -0.01 0.00 66 6 0.03 0.03 -0.07 -0.01 -0.01 0.02 -0.01 -0.01 0.02 67 1 -0.03 -0.17 0.26 0.01 0.05 -0.08 0.02 0.07 -0.09 68 1 -0.09 0.01 0.29 0.02 0.00 -0.10 0.05 -0.01 -0.10 69 1 -0.21 -0.13 0.15 0.06 0.06 -0.04 0.08 0.04 -0.06 70 6 0.02 0.00 -0.04 0.04 0.00 -0.08 0.01 0.00 -0.01 71 1 -0.15 -0.02 0.12 -0.28 -0.03 0.22 -0.04 0.01 0.03 72 1 -0.04 0.06 0.18 -0.08 0.11 0.35 -0.01 0.02 0.04 73 1 -0.04 -0.07 0.18 -0.06 -0.13 0.34 -0.01 -0.02 0.05 74 6 -0.03 0.00 -0.03 -0.05 0.00 -0.07 -0.01 0.00 -0.01 75 1 0.06 -0.04 0.15 0.17 -0.11 0.28 0.04 -0.03 0.05 76 1 0.17 0.02 0.08 0.31 0.04 0.14 0.05 0.01 0.02 77 1 0.04 0.03 0.15 0.13 0.11 0.29 0.03 0.03 0.05 78 6 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 79 1 0.05 -0.02 0.02 -0.05 0.04 -0.02 0.04 -0.04 0.02 80 1 0.01 -0.04 -0.02 -0.03 0.05 0.03 0.04 -0.02 -0.04 81 1 0.04 -0.01 0.03 -0.07 0.02 -0.01 0.06 -0.02 -0.02 82 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 83 1 -0.01 -0.01 0.02 -0.01 -0.02 0.04 0.01 0.01 0.01 84 1 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.00 0.02 0.00 85 1 -0.01 -0.02 0.01 -0.02 -0.02 0.02 -0.01 0.02 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 172 173 174 A A A Frequencies -- 1400.4926 1401.6111 1405.4272 Red. masses -- 1.3015 1.3556 1.5522 Frc consts -- 1.5040 1.5691 1.8064 IR Inten -- 7.8371 10.5912 93.6058 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 5 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 7 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 8 6 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 9 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 10 1 -0.09 0.01 0.02 0.05 -0.01 -0.01 0.02 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 16 1 0.02 0.02 -0.01 0.04 0.02 -0.02 0.02 0.04 -0.01 17 6 -0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 18 1 0.03 -0.02 -0.02 0.10 0.04 -0.06 -0.07 0.00 0.05 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.02 20 1 0.00 0.02 0.00 0.00 0.05 -0.01 0.02 -0.25 0.00 21 1 -0.01 0.01 0.00 -0.03 -0.01 0.01 0.06 0.07 -0.03 22 6 -0.01 0.00 0.00 -0.03 -0.02 0.01 0.08 0.05 -0.04 23 1 0.03 0.02 -0.01 0.09 0.08 -0.04 -0.24 -0.26 0.10 24 1 0.01 0.01 -0.01 0.03 0.05 -0.01 -0.13 -0.17 0.02 25 6 0.01 0.00 0.00 0.03 0.00 -0.01 -0.08 -0.02 0.04 26 1 -0.01 0.01 0.00 -0.05 0.03 0.02 0.17 -0.10 -0.09 27 1 -0.04 0.02 0.02 -0.10 0.02 0.05 0.27 -0.01 -0.12 28 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.10 -0.03 29 1 0.00 0.01 0.00 -0.03 0.06 0.01 0.15 -0.27 0.00 30 1 0.02 -0.02 -0.01 0.02 0.03 -0.01 0.01 -0.26 -0.02 31 6 0.01 0.00 0.00 0.02 0.02 0.00 -0.01 -0.10 0.00 32 1 -0.03 0.02 0.01 -0.09 -0.07 0.05 0.06 0.49 -0.04 33 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 34 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.23 -0.07 -0.01 35 6 0.00 0.01 0.00 0.00 0.03 0.00 0.02 0.02 0.00 36 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 37 1 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.08 0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 39 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 40 1 -0.04 -0.04 0.00 -0.12 -0.11 0.00 -0.06 -0.04 0.00 41 6 0.02 0.00 0.00 0.04 -0.02 -0.01 0.01 0.00 0.00 42 6 0.01 0.01 0.00 0.03 0.01 0.00 0.04 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 45 1 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 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 -0.01 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 0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 61 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 62 6 0.01 0.00 0.01 0.03 0.00 0.02 0.01 0.00 0.01 63 1 -0.07 0.03 -0.05 -0.11 0.04 -0.09 -0.03 0.01 -0.03 64 1 -0.03 -0.05 -0.06 -0.03 -0.06 -0.12 -0.01 -0.01 -0.04 65 1 -0.06 0.00 -0.03 -0.13 0.00 -0.07 -0.04 0.00 -0.02 66 6 0.01 0.01 -0.03 0.04 0.02 -0.06 0.01 0.00 -0.02 67 1 -0.01 -0.07 0.11 -0.03 -0.20 0.25 -0.01 -0.04 0.06 68 1 -0.05 0.01 0.10 -0.16 0.02 0.29 -0.03 0.00 0.07 69 1 -0.10 -0.03 0.07 -0.23 -0.10 0.17 -0.06 -0.02 0.04 70 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 -0.01 0.00 0.01 71 1 -0.16 -0.06 0.14 0.09 0.02 -0.08 0.02 0.00 -0.02 72 1 -0.06 0.08 0.20 0.05 -0.06 -0.12 0.02 -0.02 -0.02 73 1 -0.07 -0.10 0.17 0.05 0.07 -0.13 0.01 0.02 -0.02 74 6 0.05 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 75 1 -0.16 0.12 -0.22 0.01 -0.01 0.06 0.01 -0.01 0.01 76 1 -0.26 -0.07 -0.13 0.08 0.03 0.04 0.02 0.00 0.01 77 1 -0.15 -0.13 -0.22 0.02 0.01 0.05 0.01 0.01 0.01 78 6 0.03 -0.02 -0.01 0.07 -0.05 -0.02 0.03 -0.02 0.00 79 1 -0.10 0.10 -0.04 -0.22 0.24 -0.09 -0.08 0.08 -0.03 80 1 -0.09 0.09 0.08 -0.21 0.20 0.19 -0.07 0.07 0.07 81 1 -0.14 0.03 0.02 -0.32 0.07 0.05 -0.11 0.02 0.01 82 6 0.05 0.09 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 83 1 -0.27 -0.25 0.02 0.11 0.11 -0.02 0.01 0.01 0.00 84 1 -0.12 -0.32 -0.15 0.04 0.14 0.06 0.01 0.01 0.01 85 1 -0.06 -0.34 0.15 0.03 0.15 -0.07 0.01 0.01 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 87 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 175 176 177 A A A Frequencies -- 1418.5426 1424.5373 1425.9856 Red. masses -- 1.4938 1.3177 1.2693 Frc consts -- 1.7711 1.5755 1.5208 IR Inten -- 82.2048 5.7786 36.0573 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 8 6 0.00 0.02 0.00 0.00 0.01 0.00 0.01 0.00 0.00 9 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.04 -0.02 0.01 -0.01 -0.01 0.00 0.03 0.02 -0.01 14 6 0.03 -0.04 -0.01 0.02 -0.03 0.00 -0.02 0.02 0.01 15 6 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 16 1 -0.18 -0.17 0.08 -0.04 -0.03 0.02 -0.13 -0.15 0.06 17 6 0.09 0.04 -0.04 0.01 0.01 -0.01 0.03 0.02 -0.02 18 1 -0.35 -0.22 0.17 -0.06 -0.03 0.03 -0.12 -0.11 0.06 19 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 -0.02 0.36 0.09 0.00 0.05 0.02 -0.01 0.17 0.04 21 1 0.07 0.04 -0.04 0.02 0.01 -0.01 0.02 0.03 -0.02 22 6 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 23 1 0.07 0.10 -0.02 0.01 0.01 0.00 0.03 0.04 -0.01 24 1 0.06 0.09 0.00 0.01 0.02 0.00 0.03 0.04 0.00 25 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 26 1 -0.07 0.04 -0.02 0.00 0.01 -0.01 -0.03 0.02 -0.01 27 1 -0.08 0.09 0.03 0.00 0.02 0.00 -0.03 0.04 0.01 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 0.23 0.00 -0.01 0.05 0.01 -0.02 0.09 0.00 30 1 -0.02 -0.08 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 31 6 -0.09 -0.05 0.03 -0.02 -0.02 0.01 -0.03 -0.02 0.01 32 1 0.32 0.18 -0.15 0.06 0.05 -0.03 0.11 0.07 -0.06 33 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 34 1 0.19 -0.06 -0.02 0.05 -0.04 -0.01 0.08 -0.04 -0.01 35 6 0.00 -0.01 0.00 0.01 0.06 0.00 0.00 0.02 0.00 36 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 41 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 42 6 0.04 0.02 0.00 0.00 -0.02 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 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 45 1 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 -0.01 0.01 -0.02 0.00 0.00 -0.03 -0.01 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 -0.02 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 0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 59 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 6 -0.01 0.00 -0.01 0.03 0.01 0.05 0.01 0.00 0.01 63 1 0.04 -0.02 0.05 -0.14 0.07 -0.20 -0.01 0.01 -0.06 64 1 0.02 0.03 0.06 -0.07 -0.11 -0.22 -0.01 0.00 -0.07 65 1 0.06 0.01 0.03 -0.20 -0.07 -0.12 -0.07 -0.02 -0.04 66 6 -0.01 -0.01 0.02 0.03 0.03 -0.06 0.01 0.01 -0.02 67 1 0.02 0.07 -0.07 -0.03 -0.17 0.23 -0.02 -0.07 0.06 68 1 0.04 -0.01 -0.08 -0.09 0.01 0.27 -0.04 0.01 0.09 69 1 0.06 0.04 -0.04 -0.20 -0.13 0.14 -0.05 -0.05 0.04 70 6 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.03 0.00 0.06 71 1 -0.06 -0.02 0.05 -0.08 -0.02 0.07 0.20 0.00 -0.16 72 1 -0.03 0.04 0.08 -0.01 0.02 0.10 0.07 -0.09 -0.24 73 1 -0.04 -0.05 0.07 -0.01 -0.03 0.09 0.04 0.10 -0.24 74 6 0.01 0.00 0.02 0.02 0.00 0.02 -0.04 0.00 -0.05 75 1 -0.04 0.03 -0.07 -0.09 0.06 -0.08 0.12 -0.08 0.20 76 1 -0.08 -0.03 -0.04 -0.08 -0.01 -0.04 0.25 0.01 0.11 77 1 -0.03 -0.03 -0.06 -0.07 -0.07 -0.09 0.08 0.07 0.23 78 6 0.03 -0.03 -0.01 -0.07 0.05 0.01 -0.02 0.01 0.00 79 1 -0.10 0.12 -0.03 0.23 -0.25 0.09 0.06 -0.06 0.02 80 1 -0.09 0.11 0.08 0.20 -0.23 -0.18 0.05 -0.06 -0.05 81 1 -0.16 0.03 0.01 0.35 -0.07 -0.04 0.09 -0.02 -0.01 82 6 -0.01 -0.03 0.00 -0.02 -0.03 0.00 0.04 0.08 0.00 83 1 0.11 0.10 -0.01 0.11 0.10 -0.01 -0.25 -0.22 0.01 84 1 0.03 0.12 0.05 0.04 0.13 0.05 -0.09 -0.29 -0.13 85 1 0.01 0.13 -0.04 0.02 0.13 -0.05 -0.04 -0.32 0.12 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 0.00 178 179 180 A A A Frequencies -- 1438.1570 1454.8546 1458.3138 Red. masses -- 1.8363 2.2326 2.1312 Frc consts -- 2.2378 2.7842 2.6704 IR Inten -- 55.2936 233.5369 202.7572 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 0.01 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 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 4 8 -0.01 0.00 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.00 5 7 -0.13 0.01 0.06 0.03 0.02 0.00 -0.02 -0.02 0.00 6 7 0.00 0.00 0.00 -0.08 -0.07 0.00 -0.04 -0.04 0.00 7 6 0.01 0.01 0.00 0.09 -0.02 -0.02 -0.10 0.01 0.02 8 6 0.04 -0.03 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.00 9 6 -0.03 -0.01 0.01 -0.04 0.03 0.01 0.05 -0.03 -0.01 10 1 0.06 -0.04 -0.01 0.16 -0.03 -0.04 -0.18 0.04 0.04 11 6 -0.04 0.00 0.01 0.03 -0.03 -0.01 -0.03 0.03 0.01 12 6 0.06 0.04 -0.02 0.02 -0.01 -0.01 -0.02 0.01 0.01 13 1 -0.18 -0.19 0.06 0.16 0.13 -0.05 -0.15 -0.11 0.04 14 6 0.00 0.06 0.00 -0.09 0.09 0.02 0.10 -0.09 -0.03 15 6 0.05 -0.10 -0.03 -0.01 -0.04 0.00 0.00 0.05 0.00 16 1 0.55 0.48 -0.23 -0.08 -0.13 0.04 0.07 0.13 -0.03 17 6 0.11 -0.01 -0.05 -0.01 -0.01 0.00 -0.02 -0.02 0.02 18 1 -0.28 0.04 0.14 0.01 -0.07 -0.01 0.08 0.13 -0.04 19 6 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 -0.02 0.03 -0.02 0.03 -0.02 0.01 -0.11 -0.02 21 1 0.09 -0.06 -0.05 -0.05 0.00 0.02 -0.02 -0.02 0.01 22 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.03 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 24 1 -0.04 -0.05 0.06 0.00 0.01 0.00 -0.01 -0.01 0.00 25 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 0.00 26 1 -0.01 0.01 0.01 -0.04 0.01 0.06 0.00 0.00 0.05 27 1 0.01 -0.01 0.00 -0.03 -0.04 0.01 -0.02 -0.05 0.00 28 6 0.02 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 29 1 -0.07 0.12 -0.05 0.00 0.04 0.04 0.01 0.00 0.03 30 1 -0.10 0.03 0.05 0.05 0.06 -0.03 0.04 0.05 -0.02 31 6 -0.06 0.02 0.02 0.03 0.03 -0.01 0.03 0.03 -0.01 32 1 0.16 -0.06 -0.07 -0.02 -0.13 0.02 -0.04 -0.12 0.03 33 6 -0.01 0.01 0.00 -0.03 0.11 0.00 -0.01 0.05 0.00 34 1 0.05 -0.01 -0.01 0.70 -0.15 -0.04 0.31 -0.06 -0.02 35 6 -0.01 -0.02 0.00 -0.02 -0.12 0.00 -0.01 -0.06 0.00 36 6 0.00 0.00 0.00 0.05 0.01 0.00 0.03 0.01 0.00 37 1 0.04 -0.01 0.00 -0.03 0.03 0.00 -0.03 0.02 0.00 38 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 -0.04 -0.04 0.00 -0.02 -0.02 0.00 40 1 0.02 0.02 0.00 0.13 0.15 0.00 0.07 0.08 0.00 41 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 42 6 0.02 0.02 0.00 0.11 0.07 -0.01 0.05 0.03 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 44 1 0.01 -0.01 0.00 -0.02 0.10 0.01 -0.02 0.06 0.01 45 1 0.01 -0.19 0.00 0.02 0.05 0.00 -0.02 -0.03 0.01 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.11 0.07 -0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 48 1 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.35 -0.07 0.13 49 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 53 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.12 -0.01 54 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.07 0.00 55 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.09 0.07 -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 -0.07 0.03 0.02 58 1 0.00 0.01 0.00 -0.01 -0.03 0.00 0.10 0.28 -0.01 59 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.11 0.15 0.03 60 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 61 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 62 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 63 1 0.00 0.00 -0.03 0.05 0.00 -0.12 0.02 0.00 -0.06 64 1 0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 65 1 -0.02 -0.02 -0.02 -0.05 -0.11 -0.05 -0.01 -0.06 -0.02 66 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 67 1 0.00 -0.01 0.02 0.02 0.04 0.02 -0.01 -0.01 -0.01 68 1 0.00 0.00 0.04 0.11 -0.03 0.13 0.01 0.00 0.04 69 1 -0.02 -0.03 0.01 -0.05 -0.15 0.05 0.00 -0.04 0.00 70 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 71 1 0.01 0.02 -0.01 -0.08 0.08 0.06 0.06 -0.08 -0.05 72 1 0.00 0.00 -0.03 0.04 -0.03 0.01 -0.01 0.01 -0.01 73 1 0.01 0.01 -0.01 0.09 0.06 0.09 -0.06 -0.03 -0.08 74 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 75 1 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.01 0.00 76 1 0.01 0.03 0.01 -0.07 0.06 -0.02 0.07 -0.08 0.02 77 1 0.01 0.01 0.01 0.03 0.03 -0.08 -0.03 -0.04 0.10 78 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 79 1 0.02 -0.02 0.01 0.05 -0.02 0.03 0.03 0.00 0.02 80 1 0.02 -0.01 -0.02 0.05 -0.01 -0.05 0.03 0.00 -0.03 81 1 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.01 82 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 83 1 -0.01 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 84 1 -0.01 -0.01 -0.01 0.04 0.03 0.03 -0.06 -0.03 -0.04 85 1 -0.01 0.00 0.01 0.03 0.04 -0.05 -0.04 -0.04 0.05 86 1 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.16 -0.14 0.12 87 1 0.01 -0.01 -0.01 0.03 -0.03 -0.04 -0.23 0.22 0.29 181 182 183 A A A Frequencies -- 1462.4161 1469.9262 1473.4139 Red. masses -- 1.8939 1.9661 1.0475 Frc consts -- 2.3864 2.5030 1.3398 IR Inten -- 189.6329 76.2427 0.8250 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 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 5 7 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 -0.05 -0.03 0.00 -0.09 -0.02 0.00 0.00 0.00 0.00 7 6 -0.10 0.01 0.02 0.04 0.00 -0.01 -0.01 0.00 0.00 8 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.14 0.03 0.03 0.05 -0.01 -0.01 -0.01 0.00 0.00 11 6 -0.03 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 -0.12 0.04 0.04 0.03 -0.01 -0.01 -0.01 0.00 14 6 0.08 -0.08 -0.02 -0.03 0.03 0.01 0.01 -0.01 0.00 15 6 0.02 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 1 0.04 0.08 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.04 0.12 -0.02 -0.06 -0.01 0.03 0.00 0.01 0.00 19 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.06 -0.04 0.04 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 -0.01 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.00 0.00 25 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 26 1 0.00 -0.01 0.05 0.00 -0.01 0.07 0.00 0.00 0.00 27 1 -0.01 -0.06 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 29 1 0.02 0.03 0.05 0.01 0.09 0.06 0.00 0.00 0.00 30 1 0.05 0.06 -0.03 0.06 0.09 -0.03 0.00 0.00 0.00 31 6 0.02 0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 32 1 -0.02 -0.12 0.02 0.10 -0.22 -0.04 0.00 0.00 0.00 33 6 0.00 0.03 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 34 1 0.38 -0.10 -0.03 0.51 -0.17 -0.05 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.04 0.15 0.00 0.00 0.00 0.00 36 6 0.02 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 37 1 -0.11 0.03 0.01 -0.41 0.08 0.04 0.00 0.00 0.00 38 6 -0.01 -0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.00 0.01 0.06 0.00 0.00 0.00 0.00 40 1 0.00 0.01 0.00 -0.12 -0.08 0.00 0.00 0.00 0.01 41 6 0.01 0.01 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.11 -0.10 0.01 0.00 0.00 0.00 43 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 0.07 0.01 -0.10 0.16 0.02 0.00 0.00 0.00 45 1 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.10 -0.06 0.04 0.02 0.01 -0.01 0.00 0.00 0.00 47 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.30 0.07 -0.12 -0.06 -0.01 0.02 0.00 0.00 0.00 49 6 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 50 6 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 51 6 0.03 -0.04 -0.01 -0.01 0.01 0.00 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 -0.02 -0.14 0.00 0.01 0.05 0.00 0.00 0.00 0.00 54 6 0.02 0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 55 1 -0.09 -0.07 0.02 0.02 0.02 0.00 0.00 0.00 0.00 56 6 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.06 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 58 1 -0.09 -0.27 0.01 0.02 0.08 0.00 0.00 -0.01 0.00 59 1 0.10 -0.15 -0.04 -0.03 0.05 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 61 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.02 -0.02 63 1 0.00 0.00 -0.03 -0.13 0.01 0.20 -0.28 0.03 0.36 64 1 -0.01 -0.01 0.01 -0.04 -0.07 -0.02 -0.06 -0.11 -0.23 65 1 0.00 -0.03 -0.01 0.06 0.19 0.08 -0.04 0.44 0.11 66 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.02 0.00 67 1 -0.02 -0.03 0.00 -0.03 -0.07 0.01 0.03 0.17 -0.20 68 1 -0.04 0.01 0.00 -0.15 0.04 -0.16 0.33 -0.09 0.28 69 1 0.01 0.01 -0.01 0.04 0.20 -0.04 0.05 -0.43 0.00 70 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.09 -0.12 -0.07 0.01 0.02 -0.01 0.01 0.01 -0.01 72 1 -0.03 0.03 0.02 -0.04 0.03 0.00 -0.02 0.01 -0.01 73 1 -0.11 -0.06 -0.13 -0.02 -0.03 0.02 -0.01 -0.01 -0.01 74 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 75 1 -0.01 0.01 0.00 -0.01 0.00 0.02 0.08 -0.04 -0.01 76 1 0.08 -0.08 0.02 -0.03 0.07 0.00 -0.05 0.01 -0.02 77 1 -0.03 -0.04 0.10 0.01 0.01 -0.06 0.06 0.07 -0.03 78 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.02 79 1 0.00 0.01 0.00 -0.08 -0.02 -0.06 -0.01 -0.10 -0.03 80 1 0.00 0.00 0.00 -0.07 -0.03 0.07 0.01 0.10 0.00 81 1 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.15 82 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.03 84 1 -0.05 -0.02 -0.04 0.04 0.00 0.02 -0.01 -0.02 -0.01 85 1 -0.04 -0.02 0.05 0.03 0.01 -0.03 -0.03 0.01 0.02 86 1 0.17 0.15 -0.13 -0.04 -0.03 0.03 0.00 0.00 0.00 87 1 0.22 -0.21 -0.29 -0.05 0.05 0.07 0.00 0.00 -0.01 184 185 186 A A A Frequencies -- 1475.7168 1487.6394 1489.2042 Red. masses -- 1.0522 1.0955 1.1047 Frc consts -- 1.3501 1.4284 1.4434 IR Inten -- 1.2386 10.1362 1.7253 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 -0.01 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 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.02 0.00 18 1 0.00 0.01 0.00 0.07 -0.01 -0.04 0.04 0.04 -0.02 19 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.04 0.01 -0.01 20 1 0.00 0.00 0.00 0.20 -0.01 0.18 0.23 0.00 0.24 21 1 0.00 0.00 0.00 0.21 0.06 -0.14 0.28 0.01 -0.17 22 6 0.00 0.00 0.00 0.02 -0.05 -0.05 -0.01 0.00 0.01 23 1 0.00 0.00 0.00 -0.40 0.47 0.10 0.08 -0.02 -0.03 24 1 0.00 0.00 0.00 0.13 0.15 0.58 -0.03 -0.04 -0.06 25 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.04 26 1 0.00 0.00 0.01 0.06 -0.05 0.10 -0.18 0.16 -0.49 27 1 0.00 -0.01 0.00 -0.08 -0.10 0.02 0.14 0.53 0.00 28 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.01 0.01 29 1 0.00 0.00 0.01 -0.10 -0.03 -0.11 -0.09 -0.03 -0.09 30 1 0.01 0.01 0.00 -0.11 -0.08 0.07 -0.10 0.00 0.06 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 32 1 0.01 -0.01 0.00 -0.05 0.01 0.02 -0.05 -0.08 0.03 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.02 -0.01 0.00 0.02 0.00 0.00 0.06 -0.02 -0.01 35 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 -0.01 -0.01 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 -0.01 0.04 0.00 45 1 0.00 0.00 0.00 0.00 0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 51 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 52 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 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 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 58 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 59 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.04 -0.02 0.03 0.01 0.00 -0.01 -0.08 0.02 0.02 64 1 0.04 0.06 -0.04 0.00 0.00 0.01 -0.05 -0.09 0.03 65 1 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.06 0.00 0.03 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 -0.05 0.01 0.01 0.00 -0.05 -0.06 -0.04 68 1 0.02 -0.01 0.02 0.01 0.00 0.01 -0.06 0.02 0.00 69 1 0.03 -0.05 -0.01 0.00 -0.01 0.00 0.05 0.00 -0.03 70 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 71 1 -0.16 0.42 0.10 0.00 -0.01 0.00 0.04 0.02 -0.04 72 1 0.08 -0.11 -0.23 0.01 0.00 0.01 -0.08 0.05 -0.02 73 1 0.30 0.20 0.30 0.00 0.00 -0.01 -0.06 -0.05 0.00 74 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.09 0.08 -0.22 0.01 -0.01 -0.01 -0.05 0.03 -0.02 76 1 0.15 -0.41 0.00 0.00 -0.01 0.00 0.04 -0.05 0.01 77 1 -0.16 -0.19 0.33 0.01 0.01 0.01 -0.04 -0.05 0.05 78 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 79 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.08 0.03 0.06 80 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.07 0.07 -0.06 81 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.01 -0.01 82 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 83 1 -0.02 0.01 -0.15 0.01 0.01 0.00 -0.02 -0.02 0.00 84 1 -0.06 0.09 0.00 -0.01 0.00 -0.01 0.05 0.00 0.03 85 1 0.05 -0.08 -0.02 -0.01 0.00 0.01 0.04 0.00 -0.04 86 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.01 87 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 187 188 189 A A A Frequencies -- 1489.9060 1491.6393 1494.1622 Red. masses -- 1.0639 1.0703 1.1389 Frc consts -- 1.3915 1.4031 1.4981 IR Inten -- 2.1195 6.0690 9.4388 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.00 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 0.01 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.02 0.01 0.01 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 20 1 0.07 0.00 0.08 0.02 -0.01 0.02 0.25 0.03 0.27 21 1 0.09 0.00 -0.06 0.02 0.00 -0.01 0.31 0.05 -0.19 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.04 -0.02 -0.01 -0.01 0.01 0.00 0.06 -0.08 -0.02 24 1 -0.01 -0.02 -0.04 0.00 0.00 0.02 -0.04 -0.03 -0.09 25 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 26 1 -0.06 0.05 -0.15 -0.01 0.01 -0.03 0.04 -0.04 0.16 27 1 0.05 0.17 0.00 0.01 0.03 0.00 -0.04 -0.17 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 29 1 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.27 0.04 0.29 30 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.33 0.11 -0.20 31 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 -0.01 -0.04 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.04 -0.01 0.00 0.01 0.00 0.00 -0.05 0.01 0.01 35 6 0.01 0.00 0.00 0.00 -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 -0.01 0.00 0.00 0.04 -0.01 0.00 0.02 -0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 39 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 41 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 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 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 45 1 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 53 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 57 1 0.01 0.00 0.00 0.01 0.00 0.00 0.09 0.00 -0.02 58 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.09 0.00 59 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.08 -0.09 -0.03 60 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 61 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 62 6 -0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 63 1 0.20 -0.06 -0.01 0.06 -0.04 0.12 -0.06 0.03 -0.05 64 1 0.13 0.23 -0.10 0.07 0.13 -0.16 -0.06 -0.10 0.11 65 1 -0.15 0.05 -0.06 -0.12 0.19 0.00 0.09 -0.10 0.01 66 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 67 1 0.13 0.17 0.13 -0.02 -0.03 -0.02 0.08 0.10 0.09 68 1 0.15 -0.04 -0.04 -0.05 0.01 -0.03 0.08 -0.02 -0.04 69 1 -0.13 0.05 0.08 0.03 0.03 -0.02 -0.08 0.05 0.05 70 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 71 1 -0.10 -0.11 0.09 -0.05 0.00 0.04 -0.02 -0.02 0.02 72 1 0.23 -0.12 0.09 0.08 -0.05 0.02 0.06 -0.04 0.00 73 1 0.14 0.13 -0.03 0.07 0.06 0.02 0.04 0.04 -0.01 74 6 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 75 1 0.14 -0.08 -0.02 -0.20 0.09 0.31 -0.02 0.01 0.03 76 1 -0.09 0.02 -0.04 0.04 0.35 0.06 0.01 0.03 0.01 77 1 0.10 0.12 -0.06 -0.09 -0.08 -0.18 -0.01 -0.01 -0.01 78 6 0.02 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 79 1 -0.24 -0.11 -0.19 -0.10 0.01 -0.06 0.01 -0.16 -0.03 80 1 -0.21 -0.21 0.20 -0.08 -0.15 0.08 0.01 0.18 -0.01 81 1 0.20 -0.04 0.02 0.09 -0.03 0.09 -0.03 0.03 -0.24 82 6 0.02 -0.01 -0.01 -0.02 0.01 0.03 0.00 0.00 0.01 83 1 0.12 0.10 0.04 -0.20 -0.11 -0.34 -0.02 0.00 -0.11 84 1 -0.21 -0.01 -0.11 0.14 0.19 0.12 -0.03 0.07 0.00 85 1 -0.20 0.04 0.19 0.31 -0.24 -0.26 0.04 -0.07 -0.02 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.06 0.06 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.07 0.09 190 191 192 A A A Frequencies -- 1494.2186 1495.0696 1495.6063 Red. masses -- 1.0725 1.3589 1.3330 Frc consts -- 1.4109 1.7896 1.7568 IR Inten -- 7.8315 2.0784 7.5164 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 0.01 0.00 -0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 0.00 -0.01 -0.04 0.00 0.01 0.03 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 -0.03 -0.03 0.01 0.04 0.03 -0.01 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 20 1 0.13 0.02 0.14 0.11 0.00 0.11 0.10 0.01 0.11 21 1 0.16 0.03 -0.10 0.14 0.01 -0.09 0.13 0.02 -0.08 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.02 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 25 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.02 0.09 -0.01 0.00 -0.01 0.01 -0.01 0.05 27 1 -0.02 -0.10 0.00 0.00 0.01 0.00 -0.01 -0.05 0.00 28 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 29 1 0.14 0.02 0.15 0.10 0.01 0.11 0.11 0.01 0.11 30 1 0.17 0.06 -0.11 0.13 0.04 -0.08 0.13 0.03 -0.08 31 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.04 0.01 33 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 34 1 -0.03 0.01 0.01 -0.02 0.00 0.00 -0.03 0.02 0.01 35 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.04 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 37 1 0.02 0.00 0.00 -0.06 0.01 0.01 0.10 -0.02 -0.01 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.03 0.02 0.00 41 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 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 0.00 -0.01 0.00 -0.02 0.03 0.00 0.03 -0.05 -0.01 45 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 46 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.01 47 6 0.01 0.00 -0.01 -0.03 0.01 0.03 -0.03 0.01 0.03 48 1 -0.03 -0.01 0.01 0.14 0.04 -0.05 0.12 0.04 -0.04 49 6 -0.01 0.01 0.01 0.05 -0.05 -0.02 0.05 -0.04 -0.02 50 6 0.01 0.00 0.00 -0.05 -0.01 0.01 -0.04 -0.01 0.01 51 6 0.00 -0.01 0.00 0.01 0.05 0.00 0.01 0.04 0.00 52 6 -0.01 -0.01 0.00 0.05 0.04 -0.01 0.04 0.04 -0.01 53 1 0.01 -0.02 0.00 -0.03 0.07 0.01 -0.03 0.06 0.01 54 6 0.01 0.01 0.00 -0.05 -0.05 0.01 -0.04 -0.04 0.01 55 1 0.02 -0.01 -0.01 -0.08 0.04 0.02 -0.08 0.03 0.02 56 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.03 -0.03 -0.01 57 1 0.05 0.00 -0.01 -0.18 0.00 0.04 -0.16 0.00 0.04 58 1 0.00 -0.05 0.00 0.02 0.18 0.01 0.02 0.16 0.01 59 1 0.04 -0.05 -0.01 -0.16 0.19 0.05 -0.14 0.17 0.05 60 6 0.00 0.00 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 61 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 62 6 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 63 1 0.12 -0.05 0.06 0.14 -0.01 -0.19 -0.15 0.02 0.20 64 1 0.10 0.18 -0.16 0.04 0.06 0.14 -0.05 -0.07 -0.15 65 1 -0.15 0.14 -0.03 0.01 -0.23 -0.06 -0.01 0.25 0.07 66 6 0.01 0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 67 1 -0.14 -0.16 -0.18 0.02 0.09 -0.12 -0.02 -0.10 0.13 68 1 -0.12 0.03 0.09 0.15 -0.04 0.15 -0.16 0.05 -0.16 69 1 0.14 -0.12 -0.08 0.02 -0.21 0.01 -0.02 0.23 -0.01 70 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 71 1 0.04 0.06 -0.03 -0.05 0.19 0.03 0.06 -0.20 -0.03 72 1 -0.12 0.07 -0.03 -0.01 -0.02 -0.13 0.00 0.03 0.14 73 1 -0.07 -0.07 0.03 0.08 0.05 0.13 -0.10 -0.05 -0.15 74 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 75 1 0.04 -0.02 -0.06 0.11 -0.07 0.09 -0.12 0.07 -0.09 76 1 -0.02 -0.05 -0.01 -0.11 0.18 -0.02 0.12 -0.18 0.02 77 1 0.02 0.02 0.01 0.11 0.13 -0.17 -0.11 -0.13 0.17 78 6 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.01 0.00 79 1 0.01 0.30 0.08 0.06 0.06 0.05 -0.06 -0.06 -0.05 80 1 0.01 -0.30 -0.01 0.05 0.06 -0.05 -0.05 -0.05 0.04 81 1 0.04 -0.05 0.43 -0.07 0.01 0.02 0.08 -0.01 -0.02 82 6 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 83 1 0.04 -0.01 0.21 -0.05 -0.05 0.04 0.05 0.05 -0.04 84 1 0.08 -0.13 0.00 0.09 -0.04 0.03 -0.09 0.04 -0.03 85 1 -0.07 0.13 0.03 0.06 0.00 -0.06 -0.06 0.00 0.06 86 1 -0.04 -0.03 0.03 0.20 0.16 -0.14 0.18 0.14 -0.12 87 1 -0.02 0.04 0.05 0.10 -0.17 -0.22 0.09 -0.15 -0.20 193 194 195 A A A Frequencies -- 1500.0529 1504.2108 1504.8048 Red. masses -- 1.0848 1.1108 1.1115 Frc consts -- 1.4382 1.4808 1.4830 IR Inten -- 1.2096 19.7906 27.7239 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 -0.01 0.00 0.00 5 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 8 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 -0.03 -0.04 0.01 -0.03 -0.03 0.01 -0.03 -0.02 0.01 14 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 18 1 0.01 0.00 0.00 -0.03 -0.04 0.02 0.03 0.04 -0.01 19 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 20 1 0.00 -0.01 -0.01 -0.17 -0.02 -0.19 0.09 0.00 0.10 21 1 -0.01 0.00 0.00 -0.22 -0.03 0.13 0.11 0.02 -0.07 22 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.01 0.01 0.01 23 1 -0.02 0.02 0.00 -0.20 0.19 0.06 0.10 -0.09 -0.03 24 1 0.01 0.00 0.02 0.06 0.05 0.26 -0.03 -0.02 -0.12 25 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.02 -0.01 26 1 -0.01 0.01 -0.02 -0.10 0.07 -0.26 0.05 -0.03 0.13 27 1 0.01 0.02 0.00 0.10 0.28 -0.02 -0.05 -0.14 0.01 28 6 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.02 0.01 0.00 29 1 0.01 0.00 0.01 0.27 0.02 0.29 -0.14 -0.02 -0.16 30 1 0.01 0.00 -0.01 0.33 0.11 -0.20 -0.17 -0.06 0.10 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 32 1 -0.01 0.00 0.00 0.03 -0.02 -0.02 -0.03 0.02 0.02 33 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 34 1 0.01 0.00 0.00 -0.04 0.01 0.01 0.04 -0.01 0.00 35 6 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -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 0.06 -0.02 -0.01 0.06 -0.02 -0.01 0.04 -0.01 0.00 38 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 39 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 40 1 0.03 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 41 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 42 6 0.01 0.02 0.00 0.00 0.01 0.00 0.02 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 0.02 -0.05 -0.01 0.02 -0.05 0.00 0.01 -0.01 0.00 45 1 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.02 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 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 -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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 60 6 0.02 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.01 61 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 62 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 63 1 0.00 -0.01 0.01 -0.09 0.02 0.08 -0.18 0.03 0.16 64 1 0.01 0.02 -0.04 -0.05 -0.08 -0.03 -0.09 -0.14 -0.07 65 1 -0.02 0.04 0.00 0.03 0.07 0.04 0.05 0.15 0.07 66 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 67 1 0.05 0.02 0.14 -0.02 -0.06 0.06 -0.03 -0.12 0.13 68 1 -0.03 0.01 -0.07 -0.09 0.03 -0.07 -0.19 0.05 -0.15 69 1 -0.07 0.13 0.04 -0.01 0.11 -0.01 -0.02 0.23 -0.01 70 6 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 71 1 0.05 0.26 -0.05 -0.07 0.08 0.05 -0.13 0.20 0.09 72 1 -0.22 0.10 -0.19 0.09 -0.06 -0.06 0.15 -0.12 -0.15 73 1 -0.04 -0.07 0.12 0.11 0.09 0.07 0.23 0.17 0.16 74 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 75 1 0.01 -0.01 -0.01 0.04 -0.02 0.06 0.08 -0.05 0.12 76 1 0.00 -0.01 0.00 -0.05 0.10 0.00 -0.10 0.21 -0.01 77 1 0.01 0.01 0.00 0.04 0.05 -0.09 0.08 0.10 -0.19 78 6 0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 79 1 -0.19 -0.26 -0.19 0.08 0.06 0.07 0.13 0.08 0.11 80 1 -0.17 -0.01 0.16 0.07 0.03 -0.07 0.11 0.05 -0.11 81 1 0.16 -0.01 -0.23 -0.06 0.01 0.04 -0.09 0.02 0.05 82 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.01 83 1 -0.08 -0.14 0.38 0.04 0.03 0.05 0.07 0.04 0.14 84 1 0.38 -0.26 0.12 -0.06 -0.03 -0.04 -0.06 -0.10 -0.06 85 1 0.09 0.19 -0.14 -0.08 0.03 0.07 -0.13 0.08 0.11 86 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.02 -0.02 87 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.03 196 197 198 A A A Frequencies -- 1508.9458 1513.6017 1516.7237 Red. masses -- 1.0578 1.1588 2.2031 Frc consts -- 1.4190 1.5642 2.9861 IR Inten -- 2.1203 20.8170 38.3579 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 0.03 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.02 6 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 7 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 8 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.05 0.01 0.01 9 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.04 0.03 -0.01 10 1 0.03 -0.01 -0.01 -0.04 0.03 0.02 -0.14 0.10 0.03 11 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 -0.08 0.00 12 6 0.00 0.00 0.00 -0.03 0.00 0.01 -0.07 -0.01 0.02 13 1 0.00 -0.01 0.00 0.04 0.06 -0.01 0.10 0.17 -0.03 14 6 -0.01 0.00 0.00 0.03 0.02 -0.01 0.06 0.06 -0.02 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 16 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.05 0.02 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 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 0.01 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.03 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 32 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 -0.09 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.03 0.00 34 1 0.00 0.00 0.00 0.05 0.00 0.00 0.18 -0.01 -0.01 35 6 0.00 0.01 0.00 0.03 -0.01 0.00 0.14 0.00 -0.01 36 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.10 -0.05 0.01 37 1 -0.02 0.01 0.00 0.08 -0.04 -0.01 0.23 -0.14 -0.03 38 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.04 0.12 0.01 39 6 0.00 0.00 0.00 0.02 0.00 0.00 0.08 0.00 -0.01 40 1 -0.01 -0.01 0.01 -0.02 -0.05 0.00 -0.15 -0.27 -0.01 41 6 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.05 0.00 42 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.02 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 0.02 0.00 0.03 -0.11 -0.01 0.11 -0.42 -0.04 45 1 0.01 -0.02 0.00 -0.03 0.11 0.00 -0.07 0.27 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 0.00 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 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 0.01 0.00 0.00 0.02 0.01 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.01 0.03 0.01 0.00 0.02 0.00 0.02 -0.01 61 6 0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 0.00 -0.02 62 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 63 1 0.26 -0.08 0.00 0.10 -0.03 0.01 0.00 0.01 -0.04 64 1 0.17 0.29 -0.11 0.07 0.12 -0.08 -0.01 -0.02 0.06 65 1 -0.19 0.06 -0.08 -0.09 0.05 -0.03 0.03 -0.06 0.00 66 6 0.01 0.02 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 67 1 -0.15 -0.19 -0.18 -0.14 -0.24 -0.04 0.06 0.13 -0.03 68 1 -0.16 0.05 0.06 -0.24 0.06 0.02 0.14 -0.04 0.02 69 1 0.16 -0.07 -0.10 0.10 0.04 -0.07 -0.03 -0.07 0.03 70 6 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 71 1 -0.05 -0.09 0.04 0.07 0.16 -0.07 -0.04 -0.09 0.04 72 1 0.11 -0.06 0.09 -0.23 0.12 -0.10 0.12 -0.07 0.06 73 1 0.05 0.05 -0.03 -0.11 -0.13 0.10 0.06 0.06 -0.05 74 6 0.02 -0.01 -0.01 -0.03 0.00 0.02 0.01 0.00 -0.01 75 1 -0.20 0.10 0.13 0.32 -0.17 -0.14 -0.16 0.09 0.07 76 1 0.10 0.11 0.06 -0.19 -0.06 -0.09 0.09 0.04 0.05 77 1 -0.13 -0.14 -0.02 0.22 0.25 -0.07 -0.11 -0.12 0.03 78 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.01 79 1 0.10 -0.21 0.01 0.00 -0.15 -0.04 0.08 0.13 0.08 80 1 0.06 0.34 -0.06 -0.02 0.13 0.01 0.07 0.03 -0.07 81 1 -0.12 0.06 -0.36 0.01 0.02 -0.20 -0.07 0.01 0.09 82 6 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.01 83 1 0.08 0.04 0.17 -0.01 0.05 -0.29 -0.02 -0.05 0.19 84 1 -0.03 -0.11 -0.04 -0.16 0.20 -0.03 0.15 -0.14 0.04 85 1 -0.12 0.12 0.09 0.04 -0.19 0.01 0.02 0.10 -0.04 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 199 200 201 A A A Frequencies -- 1517.8182 1523.7909 1530.2048 Red. masses -- 2.6025 1.0805 2.0570 Frc consts -- 3.5325 1.4782 2.8378 IR Inten -- 8.0248 7.4421 5.9428 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.08 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.03 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.02 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 9 6 -0.08 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.25 -0.17 -0.05 0.02 0.00 0.00 -0.01 0.01 0.00 11 6 -0.04 0.15 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 12 6 0.12 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.17 -0.29 0.06 0.02 0.03 -0.01 0.01 0.02 0.00 14 6 -0.12 -0.10 0.03 0.01 0.01 0.00 0.01 0.01 0.00 15 6 -0.04 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.11 -0.04 0.04 0.01 0.00 0.00 0.02 0.01 -0.01 17 6 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.04 0.01 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 -0.01 0.00 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 -0.06 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.06 -0.02 0.04 0.00 0.00 0.00 0.01 0.01 0.00 31 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 33 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.11 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.17 -0.10 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 38 6 -0.03 0.09 0.01 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 -0.10 -0.19 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 41 6 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.09 -0.31 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 45 1 0.13 -0.50 -0.02 -0.01 0.05 0.00 -0.01 0.03 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.02 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.07 -0.01 -0.05 48 1 0.02 0.01 0.00 0.00 0.00 0.00 0.14 0.10 -0.04 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.12 0.01 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.10 0.01 51 6 0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.01 -0.03 52 6 0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.01 -0.03 53 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.17 -0.28 0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.12 0.01 55 1 -0.02 0.00 0.01 0.01 0.00 0.00 -0.44 -0.12 0.11 56 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 0.01 57 1 -0.03 0.00 0.01 0.01 0.00 0.00 -0.43 -0.11 0.11 58 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.16 -0.30 0.02 59 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.15 0.02 0.04 60 6 0.00 0.02 0.00 0.01 0.04 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.01 0.03 -0.03 -0.01 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 63 1 0.01 0.00 -0.05 -0.15 0.06 -0.09 -0.01 0.00 0.00 64 1 0.00 -0.01 0.05 -0.11 -0.19 0.17 -0.01 -0.01 0.01 65 1 0.02 -0.06 -0.01 0.17 -0.14 0.04 0.01 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 67 1 -0.01 0.01 -0.05 -0.11 -0.10 -0.20 -0.01 -0.02 -0.01 68 1 0.03 -0.01 0.05 -0.08 0.01 0.12 -0.01 0.00 0.01 69 1 0.03 -0.07 -0.01 0.15 -0.13 -0.09 0.01 -0.01 -0.01 70 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 71 1 0.03 -0.01 -0.03 0.04 0.18 -0.05 -0.01 0.01 0.00 72 1 -0.06 0.04 0.01 -0.13 0.05 -0.14 0.01 -0.01 0.00 73 1 -0.06 -0.05 -0.01 -0.03 -0.05 0.12 0.01 0.01 0.01 74 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 75 1 0.01 -0.01 -0.02 -0.20 0.10 0.22 0.00 0.00 0.00 76 1 0.00 -0.03 -0.01 0.10 0.22 0.07 0.00 0.00 0.00 77 1 0.00 0.01 0.02 -0.13 -0.13 -0.10 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.01 0.03 0.01 -0.21 -0.09 -0.16 -0.01 -0.01 -0.01 80 1 0.00 0.01 0.00 -0.18 -0.16 0.17 -0.01 -0.01 0.01 81 1 -0.01 0.00 0.01 0.20 -0.05 0.00 0.01 0.00 0.00 82 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 83 1 0.04 0.06 -0.14 0.14 0.14 -0.03 0.00 0.00 0.00 84 1 -0.17 0.12 -0.06 -0.25 0.01 -0.12 0.01 0.00 0.00 85 1 -0.06 -0.06 0.08 -0.19 0.00 0.20 0.00 0.00 0.00 86 1 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.21 -0.17 0.12 87 1 -0.01 0.03 0.04 0.00 0.00 0.00 -0.10 0.20 0.22 202 203 204 A A A Frequencies -- 1536.2592 1568.3038 1607.6329 Red. masses -- 1.0642 2.3183 6.1153 Frc consts -- 1.4798 3.3596 9.3120 IR Inten -- 19.6684 1146.5399 543.9845 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 -0.03 -0.02 0.01 4 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.01 0.01 5 7 0.00 0.00 0.00 0.02 0.02 -0.01 -0.06 -0.04 0.02 6 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 0.02 0.00 7 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.14 -0.01 8 6 0.01 0.00 0.00 0.00 0.01 0.00 0.07 -0.10 -0.01 9 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.14 0.08 0.03 10 1 -0.03 0.00 0.01 -0.01 0.00 0.00 0.25 -0.05 -0.06 11 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.06 -0.12 -0.01 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.06 0.01 13 1 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.05 0.04 0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.09 -0.01 15 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.08 0.08 -0.03 16 1 0.00 0.00 0.00 0.04 0.05 0.01 -0.10 -0.12 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.09 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 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 0.00 -0.01 0.00 0.00 0.01 0.01 32 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.05 -0.12 -0.02 33 6 0.00 0.00 0.00 0.03 0.00 0.00 0.15 -0.05 -0.01 34 1 0.00 0.00 0.00 -0.03 0.02 0.00 -0.20 0.08 0.00 35 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.18 0.01 36 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.12 -0.01 37 1 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.12 0.00 38 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.03 0.25 0.02 39 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.15 -0.25 -0.01 40 1 0.02 0.02 0.00 0.01 0.00 0.00 0.37 0.32 0.00 41 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 0.22 0.02 42 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.13 -0.20 -0.03 43 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 -0.03 0.00 0.12 -0.25 -0.03 45 1 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.15 0.00 46 6 0.00 0.00 0.00 0.20 0.04 -0.08 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.12 -0.01 0.11 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.40 -0.14 0.11 0.00 0.01 -0.01 49 6 0.00 0.00 0.00 -0.12 -0.05 0.04 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.03 0.07 -0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 0.00 -0.08 -0.30 0.04 0.00 0.01 0.00 54 6 0.00 0.00 0.00 0.04 0.05 -0.01 0.00 0.00 0.00 55 1 0.01 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.06 0.02 0.02 0.00 0.00 0.00 57 1 0.01 0.00 0.00 -0.06 -0.07 0.01 0.00 0.00 0.00 58 1 0.00 0.01 0.00 -0.03 -0.17 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.08 -0.15 -0.03 -0.01 0.00 0.00 60 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 61 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 62 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 63 1 -0.13 0.04 -0.05 0.01 0.00 -0.01 0.02 -0.01 0.04 64 1 -0.09 -0.16 0.14 0.00 0.01 0.01 0.01 0.03 -0.01 65 1 0.15 -0.10 0.04 0.00 -0.01 0.00 0.00 0.03 0.01 66 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.20 -0.25 -0.23 0.00 0.01 -0.01 0.01 0.02 0.02 68 1 -0.21 0.05 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 69 1 0.21 -0.11 -0.13 0.00 -0.01 0.00 -0.01 0.03 0.00 70 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.13 -0.22 0.12 0.00 0.00 0.00 0.01 -0.02 0.00 72 1 0.33 -0.17 0.17 -0.01 0.01 0.01 0.01 -0.01 0.01 73 1 0.17 0.18 -0.11 -0.01 -0.01 0.00 0.01 0.01 -0.03 74 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.15 -0.07 -0.15 -0.01 0.00 -0.01 0.01 -0.01 -0.01 76 1 -0.09 -0.12 -0.06 0.00 -0.01 0.00 0.01 -0.01 0.00 77 1 0.11 0.11 0.04 -0.01 -0.01 0.00 0.01 0.01 0.02 78 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.13 -0.08 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 80 1 -0.11 -0.07 0.10 0.00 0.00 0.00 0.00 -0.01 0.00 81 1 0.12 -0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.09 -0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.18 -0.04 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 85 1 0.12 0.03 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.01 0.00 0.00 0.37 0.34 -0.27 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.04 -0.27 -0.34 0.00 0.01 0.00 205 206 207 A A A Frequencies -- 1611.1358 1635.5416 1658.5755 Red. masses -- 6.2549 5.1074 5.5521 Frc consts -- 9.5661 8.0495 8.9987 IR Inten -- 398.5337 18.2496 158.6965 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.05 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.09 0.07 -0.02 0.00 0.00 0.00 0.07 0.04 -0.02 6 7 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.24 0.01 0.00 0.00 0.00 -0.06 0.01 0.01 8 6 -0.14 0.17 0.02 0.00 0.00 0.00 0.08 0.00 -0.02 9 6 0.26 -0.14 -0.06 0.00 0.00 0.00 -0.10 0.02 0.02 10 1 -0.45 0.10 0.11 0.00 0.00 0.00 0.14 -0.07 -0.03 11 6 -0.11 0.21 0.02 0.00 0.00 0.00 0.04 0.00 -0.01 12 6 0.05 -0.10 -0.01 0.00 0.00 0.00 -0.06 -0.04 0.02 13 1 0.08 -0.08 -0.02 0.00 0.00 0.00 0.07 0.08 -0.02 14 6 -0.09 0.16 0.02 0.00 0.00 0.00 0.09 0.03 -0.03 15 6 -0.12 -0.13 0.04 0.00 0.00 0.00 -0.11 -0.08 0.04 16 1 0.14 0.16 -0.01 0.00 0.00 0.00 0.13 0.18 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.03 -0.12 0.01 0.00 0.00 0.00 0.00 -0.05 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 21 1 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.04 -0.03 -0.02 0.01 0.00 0.00 0.01 0.01 0.00 33 6 0.07 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 0.00 34 1 -0.08 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 35 6 0.00 0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 37 1 -0.04 -0.07 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 38 6 -0.01 0.15 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 -0.09 -0.15 0.00 0.01 0.01 0.00 0.01 0.01 0.00 40 1 0.22 0.19 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 41 6 0.02 0.13 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.07 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 44 1 0.07 -0.14 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 45 1 0.00 -0.26 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 46 6 -0.05 -0.01 0.02 0.07 -0.01 -0.03 -0.03 0.01 0.01 47 6 0.03 0.00 -0.02 -0.03 0.01 0.02 0.04 -0.01 -0.01 48 1 0.07 0.02 -0.02 -0.23 -0.10 0.07 0.01 0.03 -0.02 49 6 0.01 0.01 0.00 -0.17 0.20 0.07 -0.11 -0.08 0.03 50 6 0.00 -0.01 0.00 0.01 -0.23 -0.01 0.15 0.20 -0.04 51 6 0.01 0.01 0.00 0.17 -0.07 -0.05 0.25 0.13 -0.06 52 6 -0.02 0.00 0.01 -0.13 0.13 0.04 -0.25 -0.12 0.06 53 1 0.02 0.03 -0.01 0.18 0.26 -0.05 0.00 -0.31 0.00 54 6 -0.02 -0.01 0.00 -0.08 0.19 0.03 -0.17 -0.21 0.03 55 1 -0.02 0.01 0.01 -0.21 -0.16 0.05 -0.36 0.02 0.10 56 6 0.02 0.00 -0.01 0.21 -0.27 -0.07 0.12 0.06 -0.03 57 1 0.03 0.01 -0.01 0.07 0.20 -0.01 0.33 0.00 -0.08 58 1 0.00 0.04 0.00 -0.21 -0.13 0.05 0.00 0.33 0.03 59 1 -0.01 0.03 0.00 -0.34 0.37 0.11 0.08 0.15 -0.02 60 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.02 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 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.02 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 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.03 0.02 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 73 1 -0.01 -0.02 0.05 0.00 0.00 0.00 0.01 0.01 0.00 74 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 76 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.02 -0.02 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.01 0.00 0.00 0.00 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 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 84 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 -0.07 -0.05 0.03 0.04 0.04 -0.01 -0.04 -0.01 -0.02 87 1 0.00 0.05 0.04 0.01 -0.05 -0.05 -0.01 0.04 0.01 208 209 210 A A A Frequencies -- 1670.4453 1672.6972 1680.2896 Red. masses -- 5.6468 5.5315 6.1910 Frc consts -- 9.2837 9.1186 10.2986 IR Inten -- 273.7850 229.9651 630.6083 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 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 7 0.04 0.02 -0.02 -0.06 -0.03 0.02 -0.23 -0.13 0.08 6 7 0.00 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 7 6 0.07 0.10 -0.02 -0.01 -0.06 0.00 0.13 -0.07 -0.03 8 6 -0.21 -0.09 0.05 0.07 0.05 -0.02 -0.07 0.04 0.01 9 6 0.22 0.03 -0.05 -0.07 -0.02 0.02 0.09 -0.06 -0.02 10 1 -0.31 0.22 0.07 0.10 -0.09 -0.02 -0.10 0.00 0.02 11 6 -0.10 -0.22 0.03 0.03 0.12 -0.01 -0.04 0.15 0.00 12 6 0.21 0.27 -0.06 -0.08 -0.13 0.02 0.02 -0.09 0.00 13 1 -0.37 -0.25 0.11 0.17 0.09 -0.05 0.09 -0.04 -0.02 14 6 -0.13 -0.12 0.04 0.02 0.05 -0.01 -0.16 -0.01 0.05 15 6 -0.02 0.01 0.02 0.07 0.03 -0.03 0.33 0.22 -0.13 16 1 -0.06 -0.01 0.01 -0.03 -0.08 0.00 -0.30 -0.50 0.03 17 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.16 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 -0.01 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.01 32 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 33 6 0.02 -0.01 0.00 0.00 -0.02 0.00 0.13 0.00 -0.01 34 1 -0.07 0.02 0.00 -0.09 0.01 0.00 -0.16 0.10 0.01 35 6 -0.08 0.00 0.01 -0.18 0.02 0.02 -0.01 -0.03 0.00 36 6 0.13 -0.04 -0.01 0.31 -0.12 -0.03 -0.07 0.05 0.01 37 1 -0.18 0.02 0.02 -0.44 0.03 0.04 0.10 0.02 -0.01 38 6 -0.08 0.04 0.01 -0.20 0.13 0.03 0.05 -0.07 -0.01 39 6 0.10 0.05 -0.01 0.23 0.11 -0.01 -0.02 0.01 0.00 40 1 -0.10 -0.18 -0.01 -0.21 -0.40 -0.02 0.01 0.05 0.00 41 6 -0.10 -0.03 0.01 -0.24 -0.05 0.02 0.03 -0.01 0.00 42 6 0.05 -0.01 -0.01 0.11 -0.03 -0.01 0.00 0.04 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.06 -0.10 0.00 -0.13 -0.26 -0.01 0.01 0.09 0.00 45 1 -0.23 0.17 0.06 0.10 -0.09 -0.02 0.04 -0.14 -0.01 46 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.02 -0.01 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 48 1 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.05 0.01 0.00 49 6 -0.03 -0.02 0.01 0.02 0.01 0.00 -0.07 -0.05 0.02 50 6 0.04 0.05 -0.01 -0.01 -0.01 0.00 0.06 0.08 -0.01 51 6 0.06 0.03 -0.01 -0.02 -0.01 0.00 0.09 0.04 -0.02 52 6 -0.06 -0.03 0.01 0.02 0.01 0.00 -0.09 -0.04 0.02 53 1 0.00 -0.07 0.00 0.00 0.02 0.00 -0.01 -0.13 0.00 54 6 -0.04 -0.05 0.01 0.01 0.01 0.00 -0.06 -0.07 0.01 55 1 -0.08 0.00 0.02 0.03 0.00 -0.01 -0.13 0.00 0.04 56 6 0.03 0.01 -0.01 -0.01 0.00 0.00 0.04 0.02 -0.01 57 1 0.07 0.00 -0.02 -0.02 0.00 0.01 0.10 -0.01 -0.03 58 1 0.00 0.07 0.01 0.00 -0.02 0.00 0.00 0.10 0.01 59 1 0.02 0.03 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 60 6 0.01 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 61 6 0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 64 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 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 -0.01 -0.01 0.01 -0.01 -0.03 0.03 0.00 0.00 -0.01 68 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 69 1 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 72 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.01 0.01 73 1 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.02 0.01 -0.01 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 78 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.01 0.01 0.01 0.02 0.02 0.00 0.00 0.00 80 1 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.00 81 1 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 82 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 84 1 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 85 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 86 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.02 87 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 211 212 213 A A A Frequencies -- 1696.9217 3031.1679 3033.9894 Red. masses -- 6.0353 1.0813 1.0363 Frc consts -- 10.2393 5.8536 5.6202 IR Inten -- 833.8978 16.1360 34.8834 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.05 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.07 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.32 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.09 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 -0.01 0.00 0.02 0.00 0.05 0.00 0.00 0.00 18 1 -0.03 -0.03 0.02 -0.29 -0.01 -0.60 0.00 0.00 0.00 19 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 -0.03 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.07 0.01 0.12 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 24 1 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 27 1 0.00 0.01 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.03 -0.04 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.02 0.00 -0.01 -0.05 0.00 -0.10 0.00 0.00 0.00 31 6 0.02 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 32 1 0.11 -0.18 -0.05 0.30 0.01 0.64 0.00 0.00 0.00 33 6 0.45 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.56 0.35 0.02 0.00 0.01 0.00 0.00 0.00 0.00 35 6 -0.14 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.04 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.04 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.07 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 6 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.10 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 -0.01 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 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 63 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.24 -0.01 64 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 0.07 0.02 65 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.07 -0.21 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 67 1 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.05 0.03 0.01 68 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.15 -0.02 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 0.12 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 72 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 73 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 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 0.01 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 -0.02 77 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.14 0.45 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.04 -0.41 81 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.14 0.44 0.04 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 0.05 -0.05 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.07 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 86 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3035.0633 3035.8680 3037.9038 Red. masses -- 1.0365 1.0397 1.0397 Frc consts -- 5.6252 5.6460 5.6532 IR Inten -- 24.5716 48.1840 110.6820 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 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.03 0.00 0.00 -0.01 63 1 0.01 0.06 0.00 0.11 0.44 0.03 0.02 0.07 0.00 64 1 0.03 -0.02 0.00 0.21 -0.14 -0.03 0.03 -0.02 -0.01 65 1 -0.03 -0.02 0.05 -0.23 -0.13 0.39 -0.04 -0.02 0.07 66 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.01 67 1 -0.02 0.01 0.00 -0.16 0.10 0.03 -0.04 0.02 0.01 68 1 -0.01 -0.03 0.00 -0.10 -0.43 -0.05 -0.02 -0.11 -0.01 69 1 0.02 0.00 0.02 0.28 0.06 0.36 0.07 0.01 0.09 70 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.04 71 1 0.18 0.01 0.19 -0.08 -0.01 -0.08 0.37 0.03 0.38 72 1 -0.05 -0.10 0.00 0.02 0.04 0.00 -0.11 -0.19 0.01 73 1 -0.15 0.17 0.02 0.06 -0.07 -0.01 -0.29 0.34 0.04 74 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 75 1 -0.03 -0.06 0.00 -0.02 -0.05 0.00 0.10 0.20 0.00 76 1 0.06 0.02 -0.11 0.05 0.01 -0.08 -0.20 -0.06 0.37 77 1 -0.08 0.08 0.02 -0.07 0.07 0.01 0.27 -0.27 -0.05 78 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 79 1 0.05 0.03 -0.08 -0.04 -0.02 0.07 0.01 0.00 -0.01 80 1 0.06 0.01 0.08 -0.06 -0.01 -0.07 0.01 0.00 0.01 81 1 -0.03 -0.08 -0.01 0.02 0.07 0.01 0.00 -0.01 0.00 82 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 83 1 0.33 -0.32 -0.07 -0.02 0.02 0.00 -0.07 0.07 0.01 84 1 -0.22 -0.08 0.47 0.01 0.00 -0.03 0.05 0.02 -0.11 85 1 -0.38 -0.05 -0.40 0.02 0.00 0.02 0.09 0.01 0.09 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 -- 3041.3424 3041.8275 3043.5271 Red. masses -- 1.0400 1.0723 1.0644 Frc consts -- 5.6679 5.8457 5.8089 IR Inten -- 30.4461 25.5605 94.4684 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 0.00 0.03 0.01 0.00 0.02 18 1 -0.01 0.00 -0.01 -0.18 0.00 -0.37 -0.11 0.00 -0.23 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.05 0.01 -0.06 0.01 0.01 -0.02 21 1 0.00 0.00 0.00 0.10 0.01 0.19 0.08 0.01 0.15 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 23 1 0.00 0.00 0.01 0.03 0.00 0.08 -0.16 -0.02 -0.39 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.08 -0.07 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.01 0.02 -0.04 26 1 0.00 0.00 0.00 0.03 0.08 0.02 -0.10 -0.20 -0.05 27 1 -0.01 0.00 -0.01 -0.15 0.01 -0.35 0.25 -0.02 0.57 28 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.17 0.06 -0.19 0.07 0.03 -0.08 30 1 0.01 0.00 0.01 0.30 0.01 0.58 0.05 0.00 0.10 31 6 0.00 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.01 32 1 0.00 0.00 -0.01 -0.14 0.00 -0.32 -0.08 0.00 -0.18 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 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 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.09 0.36 0.02 0.00 -0.01 0.00 -0.01 -0.05 0.00 64 1 0.17 -0.11 -0.02 0.00 0.00 0.00 -0.02 0.01 0.00 65 1 -0.18 -0.11 0.31 0.00 0.00 -0.01 0.03 0.01 -0.04 66 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 67 1 0.15 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.02 0.00 68 1 0.09 0.41 0.05 0.00 -0.01 0.00 -0.02 -0.08 -0.01 69 1 -0.26 -0.05 -0.33 0.00 0.00 0.01 0.05 0.01 0.07 70 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 71 1 -0.06 0.00 -0.06 0.01 0.00 0.01 -0.12 -0.01 -0.12 72 1 0.02 0.04 0.00 0.00 0.00 0.00 0.04 0.06 0.00 73 1 0.06 -0.06 -0.01 -0.01 0.01 0.00 0.10 -0.11 -0.01 74 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 75 1 0.05 0.09 0.00 0.00 -0.01 0.00 0.05 0.10 0.00 76 1 -0.09 -0.03 0.17 0.01 0.00 -0.02 -0.10 -0.03 0.19 77 1 0.13 -0.13 -0.02 -0.01 0.01 0.00 0.14 -0.14 -0.03 78 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.12 -0.07 0.21 0.00 0.00 0.00 0.01 0.01 -0.02 80 1 -0.15 -0.02 -0.19 0.00 0.00 0.00 0.02 0.00 0.02 81 1 0.06 0.19 0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 82 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 83 1 0.06 -0.06 -0.01 0.00 0.00 0.00 0.06 -0.05 -0.01 84 1 -0.04 -0.01 0.08 0.00 0.00 -0.01 -0.04 -0.01 0.08 85 1 -0.07 -0.01 -0.07 0.01 0.00 0.01 -0.07 -0.01 -0.07 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 -- 3043.6075 3048.0043 3049.1260 Red. masses -- 1.0459 1.0645 1.0706 Frc consts -- 5.7085 5.8266 5.8645 IR Inten -- 49.0846 50.7338 18.0183 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 -0.01 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 18 1 0.05 0.00 0.11 -0.06 0.00 -0.12 0.15 0.00 0.32 19 6 0.00 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.02 20 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.08 -0.02 0.09 21 1 -0.04 0.00 -0.07 -0.06 0.00 -0.12 -0.15 -0.01 -0.28 22 6 0.00 0.00 -0.02 0.00 -0.02 -0.05 0.00 0.00 0.01 23 1 0.08 0.01 0.19 0.29 0.03 0.69 -0.03 0.00 -0.07 24 1 -0.04 0.03 -0.01 -0.28 0.26 -0.03 0.04 -0.04 0.00 25 6 0.01 -0.01 0.02 0.00 0.02 -0.03 0.00 0.01 -0.01 26 1 0.05 0.10 0.03 -0.11 -0.25 -0.06 -0.05 -0.11 -0.02 27 1 -0.13 0.01 -0.29 0.16 -0.01 0.37 0.05 0.00 0.11 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 29 1 -0.03 -0.01 0.03 0.04 0.01 -0.04 0.25 0.08 -0.28 30 1 -0.02 0.00 -0.03 0.02 0.00 0.04 0.26 0.01 0.50 31 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.04 32 1 0.04 0.00 0.08 -0.04 0.00 -0.08 0.21 0.01 0.46 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.05 0.03 -0.09 0.00 0.00 0.00 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 -0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.04 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.11 0.02 0.14 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.23 -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.07 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.19 -0.22 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.10 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.20 -0.06 0.37 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.28 -0.28 -0.05 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 0.03 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.02 -0.05 0.00 0.00 0.00 0.00 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 0.11 -0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.08 -0.03 0.16 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.13 -0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 3056.7588 3101.4521 3103.5926 Red. masses -- 1.0669 1.1024 1.1023 Frc consts -- 5.8735 6.2478 6.2556 IR Inten -- 44.8827 42.0574 32.5965 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 0.00 0.00 0.00 17 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.16 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.05 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.08 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.36 0.02 0.68 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.13 0.11 -0.01 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 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 0.00 0.05 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 0.05 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.08 0.00 0.19 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 0.01 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 -0.01 0.03 0.04 -0.03 63 1 0.00 0.00 0.00 -0.05 -0.19 -0.01 -0.11 -0.43 -0.04 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 65 1 0.00 0.00 0.00 -0.08 -0.04 0.15 -0.21 -0.11 0.37 66 6 0.00 0.00 0.00 -0.04 -0.06 -0.05 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.14 0.65 0.06 0.00 -0.01 0.00 69 1 0.00 0.00 0.00 0.40 0.06 0.50 -0.01 0.00 -0.01 70 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.03 0.02 71 1 0.00 0.00 0.00 0.09 0.01 0.10 -0.33 -0.04 -0.36 72 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 73 1 0.00 0.00 0.00 0.09 -0.11 -0.02 -0.36 0.43 0.07 74 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 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 0.03 0.01 -0.07 0.03 0.01 -0.06 77 1 0.00 0.00 0.00 0.05 -0.05 -0.01 0.05 -0.06 -0.01 78 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 79 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.04 0.02 -0.07 80 1 0.00 0.00 0.00 -0.06 -0.01 -0.07 -0.01 0.00 0.00 81 1 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.03 0.09 0.01 82 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 83 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.07 -0.02 84 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 85 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.06 0.01 0.07 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 -- 3105.4399 3105.9298 3106.7542 Red. masses -- 1.1020 1.0963 1.0993 Frc consts -- 6.2615 6.2313 6.2514 IR Inten -- 41.8597 64.8750 53.0704 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 0.00 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 -0.01 0.00 -0.02 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.04 0.01 -0.04 0.08 0.02 -0.08 21 1 0.00 0.00 0.00 -0.03 0.00 -0.05 0.02 0.00 0.04 22 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.04 -0.03 23 1 0.00 0.00 0.00 0.01 0.00 0.02 0.11 0.02 0.28 24 1 0.00 0.00 0.00 -0.12 0.11 -0.01 0.54 -0.50 0.04 25 6 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.31 0.72 0.15 -0.07 -0.17 -0.04 27 1 0.00 0.00 0.00 0.10 -0.02 0.24 -0.02 0.00 -0.04 28 6 0.00 0.00 0.00 -0.02 -0.01 0.04 -0.01 -0.01 0.05 29 1 0.00 0.00 0.00 0.32 0.11 -0.34 0.31 0.10 -0.33 30 1 0.00 0.00 0.00 -0.08 -0.01 -0.14 -0.13 -0.01 -0.24 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 -0.02 0.00 -0.04 -0.02 0.00 -0.05 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 -0.02 0.00 -0.01 -0.02 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 -0.03 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.12 0.48 0.04 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.23 0.13 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.04 0.19 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.12 0.02 0.15 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.25 -0.03 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.27 0.33 0.05 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.07 0.03 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 77 1 0.12 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.06 -0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 81 1 -0.05 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.05 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.06 0.01 0.06 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 0.00 229 230 231 A A A Frequencies -- 3109.0912 3109.9750 3112.2913 Red. masses -- 1.1023 1.1028 1.1028 Frc consts -- 6.2782 6.2846 6.2938 IR Inten -- 35.6676 53.7414 64.8486 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 -0.01 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.10 0.03 -0.11 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 -0.04 0.03 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.09 0.02 0.24 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.35 -0.32 0.03 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.15 0.35 0.07 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.12 -0.02 0.27 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.02 0.01 -0.06 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.38 -0.12 0.40 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.17 0.01 0.30 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.03 0.00 0.06 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 0.02 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 0.00 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 -0.01 0.01 63 1 0.01 0.05 0.00 0.00 0.00 0.00 0.02 0.09 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.04 0.02 -0.08 66 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.02 0.12 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 69 1 0.06 0.01 0.08 0.00 0.00 0.00 -0.01 0.00 -0.02 70 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.08 0.10 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 74 6 0.06 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.28 -0.10 0.55 0.00 0.00 0.00 0.00 0.00 0.01 77 1 -0.45 0.48 0.07 0.00 0.00 0.00 -0.01 0.01 0.00 78 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.09 79 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.36 0.19 -0.60 80 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.43 -0.05 -0.50 81 1 -0.02 -0.08 -0.01 0.00 0.00 0.00 0.03 0.08 0.03 82 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.16 -0.15 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 84 1 0.08 0.03 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 232 233 234 A A A Frequencies -- 3113.2608 3114.5117 3116.8463 Red. masses -- 1.1028 1.1014 1.1013 Frc consts -- 6.2974 6.2949 6.3035 IR Inten -- 66.2935 91.6578 104.1478 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 0.02 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 0.02 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 -0.01 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.03 0.13 0.01 0.01 0.02 0.00 64 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 65 1 0.00 0.00 0.00 0.06 0.03 -0.11 0.01 0.01 -0.02 66 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 0.03 0.13 0.01 0.01 0.03 0.00 69 1 0.00 0.00 0.00 0.07 0.01 0.09 0.02 0.00 0.02 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 71 1 -0.05 0.00 -0.05 -0.01 0.00 -0.01 -0.08 -0.01 -0.08 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 73 1 -0.05 0.06 0.01 -0.01 0.02 0.00 -0.09 0.11 0.02 74 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 76 1 0.04 0.01 -0.08 -0.01 0.00 0.01 -0.08 -0.03 0.15 77 1 0.06 -0.07 -0.01 -0.01 0.01 0.00 -0.13 0.13 0.02 78 6 0.00 0.00 0.00 -0.05 -0.07 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.12 0.06 -0.23 0.01 0.00 -0.02 80 1 0.00 0.00 0.00 0.27 0.01 0.33 0.01 0.00 0.02 81 1 0.00 0.00 0.00 0.23 0.78 0.07 0.01 0.04 0.00 82 6 0.03 -0.01 0.09 -0.01 0.00 0.00 0.07 -0.04 -0.03 83 1 -0.11 0.11 0.04 0.05 -0.05 -0.01 -0.56 0.56 0.11 84 1 0.28 0.10 -0.56 0.02 0.01 -0.04 -0.18 -0.08 0.40 85 1 -0.51 -0.08 -0.51 0.01 0.00 0.01 -0.15 -0.03 -0.18 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 -- 3119.0852 3157.7363 3159.6812 Red. masses -- 1.1004 1.0982 1.0983 Frc consts -- 6.3077 6.4520 6.4605 IR Inten -- 42.7552 30.5171 22.5717 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.59 -0.17 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.21 0.02 0.36 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.05 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 0.00 0.05 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 0.00 0.00 0.01 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 -0.07 0.05 0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.07 -0.22 -0.01 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.78 -0.50 -0.09 0.04 -0.02 0.00 65 1 0.00 0.00 0.00 0.11 0.08 -0.20 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 67 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.08 -0.05 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 70 6 0.00 0.00 0.00 0.00 -0.01 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 0.06 0.10 -0.01 -0.01 -0.01 0.00 73 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.01 75 1 0.00 0.00 0.00 -0.02 -0.04 0.00 0.42 0.83 0.01 76 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.11 0.02 -0.21 77 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.19 0.17 0.04 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 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 238 239 240 A A A Frequencies -- 3165.9415 3170.5367 3173.2561 Red. masses -- 1.0571 1.0892 1.0889 Frc consts -- 6.2429 6.4507 6.4605 IR Inten -- 51.3464 9.8856 15.6543 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 -0.01 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 0.06 -0.06 -0.03 0.00 0.00 0.00 16 1 -0.02 0.02 0.01 -0.64 0.66 0.36 -0.02 0.02 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 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.06 -0.02 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.02 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 0.03 0.00 -0.03 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 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 0.00 34 1 0.00 0.01 0.00 -0.01 -0.03 0.00 0.33 0.94 -0.02 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 -0.01 -0.05 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 0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.04 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.06 0.02 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 0.02 -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 -0.01 0.00 0.00 -0.01 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 0.01 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 -0.01 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 0.01 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 -0.01 0.54 0.45 0.00 -0.02 -0.01 0.00 -0.01 -0.01 87 1 -0.40 -0.55 0.16 0.01 0.02 -0.01 0.01 0.01 0.00 241 242 243 A A A Frequencies -- 3182.1745 3190.9762 3196.2549 Red. masses -- 1.0957 1.0891 1.0883 Frc consts -- 6.5374 6.5338 6.5507 IR Inten -- 6.1787 11.0382 1.9850 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 0.01 0.05 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 -0.02 -0.08 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.20 0.91 0.03 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.03 0.01 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 0.05 -0.05 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 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 -0.34 -0.10 0.03 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.02 -0.10 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 -0.01 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 53 1 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 -0.02 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.79 0.10 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.16 0.01 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.42 -0.14 -0.13 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.19 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.10 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.12 -0.07 -0.02 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 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.04 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.14 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.47 0.81 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 73 1 -0.14 0.14 0.02 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 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3198.4472 3199.7239 3200.9431 Red. masses -- 1.0933 1.0901 1.0881 Frc consts -- 6.5898 6.5759 6.5685 IR Inten -- 5.8073 6.3856 1.3192 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 0.01 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.14 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 -0.01 13 1 0.00 0.00 0.00 -0.03 0.04 0.01 -0.56 0.63 0.12 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 0.00 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 -0.01 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 0.00 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 0.02 0.01 -0.01 0.46 0.12 -0.12 46 6 0.00 0.00 0.00 0.02 -0.08 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.17 0.91 0.31 0.01 -0.05 -0.02 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 -0.01 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 -0.03 0.01 0.01 0.02 -0.01 0.00 54 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 -0.02 0.08 0.01 0.01 -0.03 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 0.02 0.00 0.00 0.02 0.00 58 1 0.00 0.00 0.00 0.07 -0.02 -0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.02 -0.02 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.80 -0.47 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.05 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.11 0.03 0.15 0.00 0.00 0.00 0.00 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 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.07 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 73 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.00 0.02 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 0.00 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 -0.10 -0.09 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 247 248 249 A A A Frequencies -- 3203.1161 3210.6693 3213.1984 Red. masses -- 1.0885 1.0914 1.0918 Frc consts -- 6.5802 6.6284 6.6413 IR Inten -- 3.3595 10.2574 18.3504 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 0.03 -0.04 -0.01 -0.01 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 0.00 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 0.01 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 -0.03 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.32 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.38 0.08 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 0.72 0.20 -0.05 45 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 -0.01 0.05 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 -0.03 0.01 0.01 -0.05 0.02 0.01 0.00 0.00 0.00 51 6 -0.01 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 6 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 53 1 0.34 -0.12 -0.09 0.62 -0.22 -0.16 0.00 0.00 0.00 54 6 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 55 1 0.07 -0.41 -0.05 -0.04 0.25 0.03 0.00 0.00 0.00 56 6 0.04 0.03 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 57 1 -0.10 0.54 0.04 -0.07 0.32 0.03 0.00 0.00 0.00 58 1 0.11 -0.03 -0.03 -0.33 0.11 0.10 0.00 0.00 0.00 59 1 -0.43 -0.40 0.10 0.35 0.32 -0.08 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 -0.01 0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 81 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 82 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 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3216.2759 3219.0118 3226.3750 Red. masses -- 1.0922 1.0960 1.0996 Frc consts -- 6.6568 6.6915 6.7438 IR Inten -- 8.4729 23.4860 53.0050 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 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.19 0.61 -0.06 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 6 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 0.34 0.06 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 0.00 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 0.02 -0.02 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 0.02 0.01 0.00 45 1 -0.57 -0.15 0.15 0.00 0.00 0.00 -0.02 -0.01 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 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 0.01 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 -0.04 0.01 0.01 0.03 -0.01 -0.01 51 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 52 6 0.00 0.00 0.00 0.00 0.04 0.00 0.01 -0.05 0.00 53 1 0.00 0.00 0.00 0.46 -0.16 -0.12 -0.34 0.12 0.09 54 6 0.00 0.00 0.00 -0.05 0.02 0.02 -0.04 0.01 0.01 55 1 0.00 -0.01 0.00 0.04 -0.25 -0.03 0.02 -0.15 -0.02 56 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.01 57 1 0.00 0.00 0.00 0.08 -0.42 -0.03 -0.12 0.59 0.05 58 1 0.01 0.00 0.00 0.61 -0.20 -0.18 0.39 -0.13 -0.12 59 1 0.00 0.00 0.00 0.16 0.16 -0.04 0.38 0.35 -0.09 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.01 0.00 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3227.9069 3229.1901 3255.1348 Red. masses -- 1.0946 1.0957 1.1164 Frc consts -- 6.7196 6.7321 6.9696 IR Inten -- 38.3076 27.1916 2.8490 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 -0.02 -0.06 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.22 0.71 -0.07 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 -0.17 -0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 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 0.03 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.59 -0.54 -0.11 -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 0.53 0.15 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.01 0.00 0.00 0.58 0.15 -0.15 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.09 0.02 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 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 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 -0.01 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 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 59 1 -0.01 -0.01 0.00 0.02 0.02 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 0.01 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 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.52 -0.45 87 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.55 0.17 ------------------- - 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 0.99913 -0.04093 -0.00849 Y 0.04090 0.99916 -0.00332 Z 0.00862 0.00297 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00461 0.00357 0.00255 Rotational constants (GHZ): 0.09613 0.07444 0.05312 1 imaginary frequencies ignored. Zero-point vibrational energy 1931393.3 (Joules/Mol) 461.61408 (Kcal/Mol) Warning -- explicit consideration of 74 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.09 34.77 47.48 51.64 52.76 (Kelvin) 69.14 75.93 97.95 106.18 108.49 121.17 126.18 133.14 150.08 151.14 162.34 174.75 197.41 207.34 210.89 224.17 249.70 255.73 271.17 300.81 337.66 340.35 343.06 352.73 370.17 376.36 392.20 405.06 414.42 423.31 431.90 440.92 450.35 472.04 477.71 488.49 499.21 502.95 505.19 522.75 530.19 531.28 537.75 552.03 559.26 570.42 577.20 591.25 610.44 613.18 623.11 653.76 671.97 677.61 688.90 701.67 713.53 729.57 749.89 760.26 796.94 811.47 818.13 818.82 829.19 841.20 846.39 865.37 871.47 905.95 930.75 945.45 966.37 974.26 997.32 999.53 1057.61 1075.17 1111.34 1121.54 1132.08 1166.89 1175.42 1181.74 1186.66 1204.48 1214.13 1231.33 1248.35 1261.02 1268.94 1284.62 1289.73 1324.81 1363.26 1364.89 1365.36 1369.63 1370.48 1383.04 1386.08 1394.90 1397.51 1398.56 1419.87 1435.98 1441.09 1443.89 1449.04 1450.59 1458.40 1460.51 1462.92 1465.14 1488.90 1511.32 1512.26 1519.36 1522.26 1530.74 1548.78 1563.75 1567.05 1583.25 1602.02 1617.75 1622.96 1623.43 1652.20 1669.55 1683.75 1692.73 1699.09 1712.19 1721.95 1738.60 1772.32 1774.73 1781.73 1784.98 1787.04 1787.60 1800.94 1812.36 1823.98 1827.44 1841.14 1850.98 1852.81 1875.86 1883.01 1920.94 1928.21 1943.95 1954.05 1956.17 1969.51 1972.79 1983.08 1987.05 1994.35 1996.61 2003.69 2007.86 2010.16 2014.99 2016.60 2022.09 2040.96 2049.59 2051.67 2069.18 2093.21 2098.19 2104.09 2114.89 2119.91 2123.22 2140.38 2142.63 2143.64 2146.13 2149.76 2149.84 2151.07 2151.84 2158.24 2164.22 2165.08 2171.03 2177.73 2182.22 2183.80 2192.39 2201.62 2210.33 2256.44 2313.02 2318.06 2353.18 2386.32 2403.40 2406.64 2417.56 2441.49 4361.17 4365.23 4366.77 4367.93 4370.86 4375.81 4376.51 4378.95 4379.07 4385.39 4387.01 4397.99 4462.29 4465.37 4468.03 4468.73 4469.92 4473.28 4474.55 4477.89 4479.28 4481.08 4484.44 4487.66 4543.27 4546.07 4555.08 4561.69 4565.60 4578.43 4591.10 4598.69 4601.85 4603.68 4605.44 4608.56 4619.43 4623.07 4627.50 4631.43 4642.03 4644.23 4646.08 4683.41 Zero-point correction= 0.735629 (Hartree/Particle) Thermal correction to Energy= 0.776522 Thermal correction to Enthalpy= 0.777466 Thermal correction to Gibbs Free Energy= 0.663829 Sum of electronic and zero-point Energies= -3343.889089 Sum of electronic and thermal Energies= -3343.848196 Sum of electronic and thermal Enthalpies= -3343.847252 Sum of electronic and thermal Free Energies= -3343.960889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 487.275 163.365 239.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.262 Rotational 0.889 2.981 37.978 Vibrational 485.497 157.403 155.930 Vibration 1 0.593 1.985 6.418 Vibration 2 0.593 1.985 6.259 Vibration 3 0.594 1.983 5.640 Vibration 4 0.594 1.982 5.474 Vibration 5 0.594 1.982 5.432 Vibration 6 0.595 1.978 4.896 Vibration 7 0.596 1.976 4.711 Vibration 8 0.598 1.969 4.208 Vibration 9 0.599 1.966 4.049 Vibration 10 0.599 1.965 4.007 Vibration 11 0.601 1.960 3.790 Vibration 12 0.601 1.958 3.711 Vibration 13 0.602 1.955 3.606 Vibration 14 0.605 1.946 3.372 Vibration 15 0.605 1.945 3.358 Vibration 16 0.607 1.939 3.220 Vibration 17 0.609 1.931 3.077 Vibration 18 0.614 1.916 2.842 Vibration 19 0.616 1.909 2.749 Vibration 20 0.617 1.906 2.716 Vibration 21 0.620 1.896 2.600 Vibration 22 0.627 1.875 2.397 Vibration 23 0.628 1.870 2.352 Vibration 24 0.633 1.856 2.243 Vibration 25 0.642 1.827 2.052 Vibration 26 0.654 1.788 1.843 Vibration 27 0.655 1.785 1.829 Vibration 28 0.656 1.782 1.814 Vibration 29 0.660 1.771 1.765 Vibration 30 0.667 1.750 1.680 Vibration 31 0.669 1.743 1.651 Vibration 32 0.676 1.724 1.580 Vibration 33 0.681 1.708 1.524 Vibration 34 0.685 1.696 1.485 Vibration 35 0.689 1.685 1.450 Vibration 36 0.693 1.673 1.416 Vibration 37 0.697 1.661 1.381 Vibration 38 0.701 1.649 1.346 Vibration 39 0.711 1.619 1.270 Vibration 40 0.714 1.612 1.250 Vibration 41 0.719 1.597 1.214 Vibration 42 0.725 1.581 1.180 Vibration 43 0.727 1.576 1.168 Vibration 44 0.728 1.573 1.161 Vibration 45 0.737 1.548 1.108 Vibration 46 0.741 1.537 1.086 Vibration 47 0.742 1.535 1.083 Vibration 48 0.745 1.526 1.064 Vibration 49 0.753 1.505 1.025 Vibration 50 0.757 1.494 1.005 Vibration 51 0.763 1.478 0.976 Vibration 52 0.767 1.468 0.958 Vibration 53 0.775 1.446 0.923 Vibration 54 0.786 1.417 0.878 Vibration 55 0.788 1.413 0.871 Vibration 56 0.794 1.398 0.849 Vibration 57 0.813 1.351 0.783 Vibration 58 0.824 1.323 0.746 Vibration 59 0.828 1.314 0.735 Vibration 60 0.835 1.297 0.713 Vibration 61 0.844 1.277 0.690 Vibration 62 0.851 1.259 0.668 Vibration 63 0.862 1.234 0.641 Vibration 64 0.876 1.203 0.607 Vibration 65 0.883 1.187 0.591 Vibration 66 0.909 1.131 0.536 Vibration 67 0.920 1.109 0.516 Vibration 68 0.925 1.099 0.507 Vibration 69 0.925 1.098 0.506 Vibration 70 0.933 1.082 0.492 Vibration 71 0.942 1.065 0.477 Vibration 72 0.945 1.057 0.470 Vibration 73 0.960 1.029 0.447 Vibration 74 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot -305.339488 -703.070153 Total V=0 33.025578 76.044204 Vib (Bot) -321.793996 -740.958058 Vib (Bot) 1 0.928573D+01 0.967816 2.228479 Vib (Bot) 2 0.857065D+01 0.933014 2.148344 Vib (Bot) 3 0.627261D+01 0.797448 1.836193 Vib (Bot) 4 0.576640D+01 0.760905 1.752049 Vib (Bot) 5 0.564419D+01 0.751602 1.730627 Vib (Bot) 6 0.430292D+01 0.633763 1.459294 Vib (Bot) 7 0.391581D+01 0.592822 1.365022 Vib (Bot) 8 0.303029D+01 0.481484 1.108658 Vib (Bot) 9 0.279329D+01 0.446115 1.027219 Vib (Bot) 10 0.273308D+01 0.436652 1.005428 Vib (Bot) 11 0.244377D+01 0.388060 0.893541 Vib (Bot) 12 0.234540D+01 0.370218 0.852458 Vib (Bot) 13 0.222088D+01 0.346524 0.797902 Vib (Bot) 14 0.196582D+01 0.293545 0.675911 Vib (Bot) 15 0.195170D+01 0.290413 0.668701 Vib (Bot) 16 0.181409D+01 0.258658 0.595582 Vib (Bot) 17 0.168197D+01 0.225819 0.519969 Vib (Bot) 18 0.148305D+01 0.171157 0.394104 Vib (Bot) 19 0.140940D+01 0.149034 0.343163 Vib (Bot) 20 0.138473D+01 0.141366 0.325507 Vib (Bot) 21 0.129920D+01 0.113677 0.261750 Vib (Bot) 22 0.115983D+01 0.064395 0.148275 Vib (Bot) 23 0.113090D+01 0.053423 0.123012 Vib (Bot) 24 0.106250D+01 0.026330 0.060628 Vib (Bot) 25 0.950319D+00 -0.022130 -0.050957 Vib (Bot) 26 0.837522D+00 -0.077004 -0.177308 Vib (Bot) 27 0.830192D+00 -0.080822 -0.186099 Vib (Bot) 28 0.822928D+00 -0.084638 -0.194886 Vib (Bot) 29 0.797922D+00 -0.098040 -0.225745 Vib (Bot) 30 0.755945D+00 -0.121510 -0.279787 Vib (Bot) 31 0.741954D+00 -0.129623 -0.298469 Vib (Bot) 32 0.708033D+00 -0.149947 -0.345265 Vib (Bot) 33 0.682367D+00 -0.165982 -0.382188 Vib (Bot) 34 0.664624D+00 -0.177424 -0.408534 Vib (Bot) 35 0.648466D+00 -0.188113 -0.433146 Vib (Bot) 36 0.633471D+00 -0.198274 -0.456542 Vib (Bot) 37 0.618302D+00 -0.208800 -0.480779 Vib (Bot) 38 0.603053D+00 -0.219644 -0.505750 Vib (Bot) 39 0.570177D+00 -0.243990 -0.561808 Vib (Bot) 40 0.562045D+00 -0.250229 -0.576174 Vib (Bot) 41 0.547074D+00 -0.261954 -0.603172 Vib (Bot) 42 0.532790D+00 -0.273444 -0.629628 Vib (Bot) 43 0.527938D+00 -0.277417 -0.638777 Vib (Bot) 44 0.525074D+00 -0.279779 -0.644216 Vib (Bot) 45 0.503357D+00 -0.298124 -0.686456 Vib (Bot) 46 0.494561D+00 -0.305780 -0.704085 Vib (Bot) 47 0.493288D+00 -0.306899 -0.706662 Vib (Bot) 48 0.485850D+00 -0.313498 -0.721855 Vib (Bot) 49 0.470023D+00 -0.327881 -0.754973 Vib (Bot) 50 0.462291D+00 -0.335084 -0.771560 Vib (Bot) 51 0.450727D+00 -0.346087 -0.796894 Vib (Bot) 52 0.443907D+00 -0.352708 -0.812139 Vib (Bot) 53 0.430225D+00 -0.366305 -0.843448 Vib (Bot) 54 0.412498D+00 -0.384579 -0.885525 Vib (Bot) 55 0.410054D+00 -0.387159 -0.891468 Vib (Bot) 56 0.401347D+00 -0.396479 -0.912928 Vib (Bot) 57 0.376059D+00 -0.424744 -0.978010 Vib (Bot) 58 0.362053D+00 -0.441228 -1.015964 Vib (Bot) 59 0.357854D+00 -0.446294 -1.027631 Vib (Bot) 60 0.349655D+00 -0.456360 -1.050809 Vib (Bot) 61 0.340672D+00 -0.467663 -1.076834 Vib (Bot) 62 0.332599D+00 -0.478079 -1.100817 Vib (Bot) 63 0.322080D+00 -0.492037 -1.132956 Vib (Bot) 64 0.309357D+00 -0.509540 -1.173259 Vib (Bot) 65 0.303110D+00 -0.518400 -1.193660 Vib (Bot) 66 0.282262D+00 -0.549348 -1.264921 Vib (Bot) 67 0.274498D+00 -0.561460 -1.292810 Vib (Bot) 68 0.271029D+00 -0.566985 -1.305531 Vib (Bot) 69 0.270672D+00 -0.567556 -1.306847 Vib (Bot) 70 0.265382D+00 -0.576129 -1.326587 Vib (Bot) 71 0.259412D+00 -0.586011 -1.349339 Vib (Bot) 72 0.256886D+00 -0.590260 -1.359125 Vib (Bot) 73 0.247888D+00 -0.605744 -1.394777 Vib (Bot) 74 0.245074D+00 -0.610702 -1.406194 Vib (V=0) 16.571070 38.156299 Vib (V=0) 1 0.979919D+01 0.991190 2.282299 Vib (V=0) 2 0.908522D+01 0.958336 2.206649 Vib (V=0) 3 0.679251D+01 0.832030 1.915820 Vib (V=0) 4 0.628804D+01 0.798515 1.838650 Vib (V=0) 5 0.616630D+01 0.790024 1.819099 Vib (V=0) 6 0.483187D+01 0.684116 1.575234 Vib (V=0) 7 0.444760D+01 0.648126 1.492365 Vib (V=0) 8 0.357126D+01 0.552822 1.272919 Vib (V=0) 9 0.333768D+01 0.523445 1.205277 Vib (V=0) 10 0.327844D+01 0.515667 1.187366 Vib (V=0) 11 0.299439D+01 0.476309 1.096742 Vib (V=0) 12 0.289811D+01 0.462115 1.064058 Vib (V=0) 13 0.277646D+01 0.443492 1.021178 Vib (V=0) 14 0.252841D+01 0.402848 0.927592 Vib (V=0) 15 0.251473D+01 0.400491 0.922165 Vib (V=0) 16 0.238173D+01 0.376893 0.867828 Vib (V=0) 17 0.225472D+01 0.353092 0.813025 Vib (V=0) 18 0.206507D+01 0.314935 0.725165 Vib (V=0) 19 0.199546D+01 0.300043 0.690875 Vib (V=0) 20 0.197224D+01 0.294959 0.679169 Vib (V=0) 21 0.189209D+01 0.276943 0.637684 Vib (V=0) 22 0.176302D+01 0.246256 0.567026 Vib (V=0) 23 0.173650D+01 0.239675 0.551871 Vib (V=0) 24 0.167427D+01 0.223826 0.515378 Vib (V=0) 25 0.157383D+01 0.196957 0.453511 Vib (V=0) 26 0.147542D+01 0.168915 0.388942 Vib (V=0) 27 0.146913D+01 0.167061 0.384672 Vib (V=0) 28 0.146292D+01 0.165220 0.380433 Vib (V=0) 29 0.144164D+01 0.158856 0.365779 Vib (V=0) 30 0.140634D+01 0.148090 0.340991 Vib (V=0) 31 0.139470D+01 0.144482 0.332682 Vib (V=0) 32 0.136678D+01 0.135699 0.312459 Vib (V=0) 33 0.134595D+01 0.129028 0.297097 Vib (V=0) 34 0.133170D+01 0.124406 0.286456 Vib (V=0) 35 0.131885D+01 0.120194 0.276757 Vib (V=0) 36 0.130702D+01 0.116283 0.267751 Vib (V=0) 37 0.129517D+01 0.112327 0.258643 Vib (V=0) 38 0.128337D+01 0.108353 0.249492 Vib (V=0) 39 0.125835D+01 0.099803 0.229805 Vib (V=0) 40 0.125226D+01 0.097694 0.224949 Vib (V=0) 41 0.124114D+01 0.093821 0.216031 Vib (V=0) 42 0.123066D+01 0.090138 0.207551 Vib (V=0) 43 0.122713D+01 0.088891 0.204678 Vib (V=0) 44 0.122505D+01 0.088155 0.202985 Vib (V=0) 45 0.120948D+01 0.082600 0.190194 Vib (V=0) 46 0.120327D+01 0.080364 0.185044 Vib (V=0) 47 0.120238D+01 0.080041 0.184300 Vib (V=0) 48 0.119717D+01 0.078157 0.179963 Vib (V=0) 49 0.118624D+01 0.074172 0.170787 Vib (V=0) 50 0.118096D+01 0.072237 0.166332 Vib (V=0) 51 0.117317D+01 0.069360 0.159707 Vib (V=0) 52 0.116862D+01 0.067674 0.155824 Vib (V=0) 53 0.115962D+01 0.064314 0.148089 Vib (V=0) 54 0.114819D+01 0.060015 0.138190 Vib (V=0) 55 0.114664D+01 0.059427 0.136836 Vib (V=0) 56 0.114116D+01 0.057345 0.132041 Vib (V=0) 57 0.112564D+01 0.051398 0.118348 Vib (V=0) 58 0.111732D+01 0.048177 0.110932 Vib (V=0) 59 0.111487D+01 0.047222 0.108734 Vib (V=0) 60 0.111013D+01 0.045374 0.104477 Vib (V=0) 61 0.110503D+01 0.043373 0.099870 Vib (V=0) 62 0.110052D+01 0.041597 0.095781 Vib (V=0) 63 0.109476D+01 0.039318 0.090532 Vib (V=0) 64 0.108796D+01 0.036615 0.084308 Vib (V=0) 65 0.108470D+01 0.035310 0.081305 Vib (V=0) 66 0.107417D+01 0.031073 0.071549 Vib (V=0) 67 0.107039D+01 0.029544 0.068027 Vib (V=0) 68 0.106873D+01 0.028869 0.066473 Vib (V=0) 69 0.106856D+01 0.028800 0.066314 Vib (V=0) 70 0.106606D+01 0.027783 0.063972 Vib (V=0) 71 0.106329D+01 0.026651 0.061367 Vib (V=0) 72 0.106213D+01 0.026178 0.060276 Vib (V=0) 73 0.105808D+01 0.024517 0.056452 Vib (V=0) 74 0.105683D+01 0.024006 0.055275 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.639740D+09 8.806003 20.276572 Rotational 0.445148D+08 7.648505 17.611333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000000464 -0.000000649 0.000001245 2 17 -0.000012196 0.000007267 0.000002724 3 8 -0.000001006 0.000000435 0.000000530 4 8 0.000001042 0.000002547 0.000004186 5 7 -0.000003472 -0.000000688 -0.000004667 6 7 -0.000001771 0.000001082 0.000000821 7 6 -0.000001346 -0.000000279 -0.000001347 8 6 -0.000000002 0.000000012 -0.000001150 9 6 -0.000000189 -0.000001520 -0.000003027 10 1 0.000000094 -0.000000437 -0.000001088 11 6 -0.000001863 -0.000001519 -0.000005477 12 6 -0.000002359 -0.000001768 -0.000006156 13 1 -0.000001468 -0.000000754 -0.000003344 14 6 -0.000002130 -0.000000914 -0.000004224 15 6 -0.000003166 -0.000000697 -0.000004627 16 1 -0.000001823 -0.000000332 -0.000002671 17 6 -0.000004051 0.000000304 -0.000003921 18 1 -0.000002399 0.000000771 -0.000001266 19 6 -0.000005198 -0.000000701 -0.000006787 20 1 -0.000002375 -0.000000209 -0.000003492 21 1 -0.000001275 -0.000000789 -0.000002895 22 6 -0.000006448 0.000000047 -0.000007137 23 1 -0.000003465 0.000000540 -0.000002746 24 1 -0.000002799 -0.000000251 -0.000003790 25 6 -0.000005280 -0.000000035 -0.000005538 26 1 -0.000002608 0.000000323 -0.000002335 27 1 -0.000001334 -0.000000553 -0.000002538 28 6 -0.000004063 0.000000799 -0.000002706 29 1 -0.000001340 0.000000323 -0.000000604 30 1 -0.000002399 0.000000917 -0.000000846 31 6 -0.000002578 0.000000299 -0.000002547 32 1 -0.000000127 -0.000000261 -0.000001200 33 6 -0.000001670 0.000001922 0.000002309 34 1 -0.000001447 0.000001043 0.000000917 35 6 -0.000000805 0.000002903 0.000005088 36 6 -0.000001330 0.000003974 0.000007047 37 1 -0.000000908 0.000001334 0.000002633 38 6 0.000000178 0.000004154 0.000009589 39 6 0.000001172 0.000004354 0.000010252 40 1 0.000001097 0.000001979 0.000004990 41 6 0.000001997 0.000003351 0.000008310 42 6 0.000000455 0.000002747 0.000005802 43 8 0.000004612 -0.000000374 -0.000001158 44 1 -0.000000364 0.000001998 0.000004594 45 1 -0.000000748 -0.000000967 -0.000002888 46 6 0.000002513 -0.000004106 -0.000005795 47 6 0.000002795 -0.000003681 -0.000003232 48 1 0.000000396 -0.000001747 -0.000002832 49 6 0.000001947 -0.000004817 -0.000006134 50 6 0.000004152 -0.000004567 -0.000004593 51 6 0.000001999 -0.000005503 -0.000009149 52 6 0.000004120 -0.000004701 -0.000005785 53 1 0.000000948 -0.000001200 -0.000001051 54 6 0.000002274 -0.000006077 -0.000009919 55 1 0.000000308 -0.000002474 -0.000004298 56 6 0.000003813 -0.000005699 -0.000008260 57 1 0.000002151 -0.000001762 -0.000001663 58 1 0.000001026 -0.000002811 -0.000004985 59 1 0.000001816 -0.000002381 -0.000003655 60 6 0.000003067 0.000003008 0.000009214 61 6 0.000000975 0.000000329 0.000001398 62 6 0.000005549 0.000000755 0.000007682 63 1 0.000002769 0.000000447 0.000003402 64 1 0.000002082 0.000000178 0.000002212 65 1 0.000002734 0.000000130 0.000003515 66 6 0.000001534 0.000003397 0.000008451 67 1 0.000000247 0.000000777 0.000002702 68 1 0.000001059 0.000001419 0.000003737 69 1 -0.000000122 0.000001914 0.000003842 70 6 0.000003385 -0.000000368 0.000003520 71 1 0.000001284 -0.000001627 -0.000000805 72 1 0.000001866 0.000001230 0.000001039 73 1 0.000002264 -0.000001293 0.000001941 74 6 -0.000000705 0.000001195 0.000004366 75 1 0.000000670 0.000005493 0.000001007 76 1 -0.000001096 0.000000865 0.000002554 77 1 0.000000637 0.000000214 0.000002301 78 6 0.000004377 0.000003496 0.000012126 79 1 0.000002249 0.000001237 0.000005265 80 1 0.000001145 0.000002033 0.000005445 81 1 0.000002258 0.000001447 0.000005193 82 6 0.000002901 -0.000000897 0.000002146 83 1 0.000002186 -0.000001465 0.000001548 84 1 0.000000081 -0.000000147 0.000002069 85 1 0.000000233 -0.000000963 -0.000001438 86 1 0.000002286 -0.000001491 -0.000000916 87 1 0.000001449 -0.000001511 -0.000001028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012196 RMS 0.000003399 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 --- -0.24552 0.00008 0.00011 0.00021 0.00037 Eigenvalues --- 0.00050 0.00067 0.00081 0.00098 0.00113 Eigenvalues --- 0.00120 0.00148 0.00152 0.00162 0.00168 Eigenvalues --- 0.00187 0.00213 0.00232 0.00246 0.00294 Eigenvalues --- 0.00306 0.00329 0.00376 0.00394 0.00433 Eigenvalues --- 0.00484 0.00514 0.00547 0.00568 0.00599 Eigenvalues --- 0.00625 0.00647 0.00769 0.00788 0.00848 Eigenvalues --- 0.00909 0.00973 0.01010 0.01152 0.01203 Eigenvalues --- 0.01242 0.01291 0.01313 0.01393 0.01467 Eigenvalues --- 0.01556 0.01591 0.01786 0.01849 0.01985 Eigenvalues --- 0.02025 0.02141 0.02181 0.02213 0.02359 Eigenvalues --- 0.02530 0.02682 0.02826 0.03027 0.03130 Eigenvalues --- 0.03354 0.03549 0.03723 0.03789 0.03972 Eigenvalues --- 0.04020 0.04527 0.04604 0.04749 0.04854 Eigenvalues --- 0.04939 0.05015 0.05047 0.05287 0.05340 Eigenvalues --- 0.05348 0.05457 0.05498 0.05526 0.05545 Eigenvalues --- 0.05558 0.05630 0.05716 0.05740 0.05811 Eigenvalues --- 0.05820 0.05849 0.05967 0.05972 0.06306 Eigenvalues --- 0.06362 0.06545 0.06629 0.06729 0.06785 Eigenvalues --- 0.06808 0.07000 0.07180 0.07254 0.07457 Eigenvalues --- 0.07472 0.07593 0.07810 0.08203 0.08318 Eigenvalues --- 0.08478 0.08843 0.09165 0.09529 0.09682 Eigenvalues --- 0.09702 0.09930 0.10188 0.10515 0.10732 Eigenvalues --- 0.10782 0.10831 0.10881 0.10969 0.11013 Eigenvalues --- 0.11108 0.11134 0.11211 0.11473 0.11931 Eigenvalues --- 0.12158 0.12290 0.12569 0.12662 0.12739 Eigenvalues --- 0.12778 0.12980 0.13225 0.13669 0.14883 Eigenvalues --- 0.15393 0.15975 0.16470 0.17012 0.17118 Eigenvalues --- 0.17165 0.17838 0.18155 0.18258 0.18328 Eigenvalues --- 0.18405 0.18431 0.19374 0.19601 0.19918 Eigenvalues --- 0.19997 0.20438 0.20629 0.21560 0.21782 Eigenvalues --- 0.22333 0.23052 0.23168 0.23273 0.23854 Eigenvalues --- 0.24381 0.24807 0.25006 0.25844 0.26996 Eigenvalues --- 0.27388 0.28876 0.30277 0.30597 0.30866 Eigenvalues --- 0.31285 0.31933 0.32639 0.36641 0.37324 Eigenvalues --- 0.39425 0.41312 0.41719 0.42345 0.42557 Eigenvalues --- 0.43245 0.45309 0.46196 0.47787 0.48088 Eigenvalues --- 0.49452 0.50042 0.52140 0.54233 0.59387 Eigenvalues --- 0.60467 0.61252 0.62304 0.63034 0.63635 Eigenvalues --- 0.64476 0.67350 0.67928 0.67944 0.68337 Eigenvalues --- 0.68956 0.71102 0.71256 0.71275 0.72665 Eigenvalues --- 0.72988 0.74845 0.76716 0.76883 0.77878 Eigenvalues --- 0.79267 0.79736 0.80987 0.81145 0.81529 Eigenvalues --- 0.81611 0.81927 0.82156 0.82553 0.83270 Eigenvalues --- 0.83706 0.84341 0.84969 0.85911 0.86062 Eigenvalues --- 0.87402 0.87631 0.87783 0.87883 0.88101 Eigenvalues --- 0.88853 0.89170 0.93455 0.94110 0.95637 Eigenvalues --- 0.98403 0.99546 1.01287 1.02385 1.04074 Eigenvalues --- 1.08552 1.09161 1.09246 1.09547 1.10334 Eigenvalues --- 1.12174 1.17670 1.21012 1.21927 1.28384 Eigenvalues --- 1.30044 1.30907 1.31459 1.37298 1.39833 Eigenvectors required to have negative eigenvalues: X47 Z43 X43 Z47 Y47 1 0.48133 -0.46372 -0.40767 0.40739 -0.31274 Y43 Z46 Y46 Z1 Z4 1 0.21478 0.12291 -0.08467 0.07687 -0.06970 Angle between quadratic step and forces= 89.07 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000009 -0.000007 -0.000007 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.74117 0.00000 0.00000 -0.00001 -0.00002 0.74116 Y1 0.91523 0.00000 0.00000 0.00002 0.00001 0.91524 Z1 -0.35944 0.00000 0.00000 -0.00009 -0.00009 -0.35953 X2 2.85020 -0.00001 0.00000 -0.00029 -0.00032 2.84988 Y2 2.51467 0.00001 0.00000 -0.00037 -0.00038 2.51430 Z2 6.35446 0.00000 0.00000 0.00011 0.00011 6.35456 X3 -0.52230 0.00000 0.00000 -0.00007 -0.00008 -0.52239 Y3 -1.83781 0.00000 0.00000 0.00000 -0.00001 -1.83782 Z3 1.39913 0.00000 0.00000 -0.00019 -0.00020 1.39893 X4 3.81619 0.00000 0.00000 -0.00002 -0.00003 3.81617 Y4 -0.90198 0.00000 0.00000 -0.00002 -0.00003 -0.90201 Z4 -0.41765 0.00000 0.00000 -0.00009 -0.00009 -0.41774 X5 -1.95013 0.00000 0.00000 -0.00007 -0.00008 -1.95021 Y5 2.96901 0.00000 0.00000 -0.00001 -0.00002 2.96899 Z5 1.06816 0.00000 0.00000 -0.00015 -0.00016 1.06800 X6 2.49405 0.00000 0.00000 0.00003 0.00002 2.49408 Y6 4.08767 0.00000 0.00000 -0.00002 -0.00002 4.08765 Z6 -0.37820 0.00000 0.00000 0.00014 0.00014 -0.37806 X7 -2.89421 0.00000 0.00000 -0.00005 -0.00006 -2.89427 Y7 -2.39789 0.00000 0.00000 0.00000 -0.00001 -2.39790 Z7 1.85196 0.00000 0.00000 -0.00010 -0.00012 1.85184 X8 -3.63130 0.00000 0.00000 0.00002 0.00001 -3.63129 Y8 -4.97860 0.00000 0.00000 -0.00001 -0.00001 -4.97861 Z8 2.11183 0.00000 0.00000 0.00009 0.00007 2.11190 X9 -6.12816 0.00000 0.00000 0.00003 0.00001 -6.12815 Y9 -5.45340 0.00000 0.00000 -0.00003 -0.00003 -5.45343 Z9 2.72003 0.00000 0.00000 0.00008 0.00006 2.72009 X10 -6.74965 0.00000 0.00000 0.00007 0.00005 -6.74960 Y10 -7.39189 0.00000 0.00000 -0.00003 -0.00003 -7.39192 Z10 2.91598 0.00000 0.00000 0.00021 0.00018 2.91616 X11 -7.93235 0.00000 0.00000 -0.00002 -0.00004 -7.93239 Y11 -3.54886 0.00000 0.00000 -0.00004 -0.00004 -3.54890 Z11 3.11902 -0.00001 0.00000 -0.00005 -0.00008 3.11894 X12 -7.22996 0.00000 0.00000 -0.00006 -0.00008 -7.23004 Y12 -1.07467 0.00000 0.00000 -0.00004 -0.00004 -1.07471 Z12 2.87396 -0.00001 0.00000 -0.00014 -0.00017 2.87379 X13 -8.57788 0.00000 0.00000 -0.00008 -0.00010 -8.57798 Y13 0.44206 0.00000 0.00000 -0.00005 -0.00005 0.44201 Z13 3.15535 0.00000 0.00000 -0.00019 -0.00022 3.15513 X14 -4.73186 0.00000 0.00000 -0.00007 -0.00009 -4.73194 Y14 -0.47516 0.00000 0.00000 -0.00002 -0.00002 -0.47518 Z14 2.18381 0.00000 0.00000 -0.00016 -0.00018 2.18363 X15 -4.04082 0.00000 0.00000 -0.00008 -0.00010 -4.04092 Y15 2.11575 0.00000 0.00000 -0.00002 -0.00002 2.11572 Z15 2.00954 0.00000 0.00000 -0.00018 -0.00020 2.00933 X16 -5.39573 0.00000 0.00000 -0.00010 -0.00012 -5.39585 Y16 3.46477 0.00000 0.00000 -0.00002 -0.00003 3.46474 Z16 2.76493 0.00000 0.00000 -0.00021 -0.00023 2.76470 X17 -1.26095 0.00000 0.00000 -0.00007 -0.00008 -1.26103 Y17 5.63852 0.00000 0.00000 -0.00002 -0.00003 5.63850 Z17 1.51624 0.00000 0.00000 -0.00006 -0.00007 1.51617 X18 -0.34176 0.00000 0.00000 -0.00019 -0.00020 -0.34196 Y18 5.64912 0.00000 0.00000 -0.00006 -0.00007 5.64905 Z18 3.37533 0.00000 0.00000 0.00000 -0.00001 3.37531 X19 -3.39360 -0.00001 0.00000 -0.00005 -0.00006 -3.39366 Y19 7.57626 0.00000 0.00000 0.00000 0.00000 7.57626 Z19 1.49311 -0.00001 0.00000 -0.00015 -0.00017 1.49294 X20 -4.77313 0.00000 0.00000 -0.00015 -0.00016 -4.77330 Y20 7.18487 0.00000 0.00000 -0.00002 -0.00002 7.18485 Z20 2.97545 0.00000 0.00000 -0.00025 -0.00027 2.97518 X21 -4.39318 0.00000 0.00000 0.00006 0.00006 -4.39312 Y21 7.50628 0.00000 0.00000 0.00005 0.00005 7.50633 Z21 -0.31907 0.00000 0.00000 -0.00021 -0.00023 -0.31930 X22 -2.29501 -0.00001 0.00000 -0.00005 -0.00006 -2.29507 Y22 10.22144 0.00000 0.00000 -0.00002 -0.00003 10.22142 Z22 1.91430 -0.00001 0.00000 -0.00002 -0.00003 1.91426 X23 -1.51106 0.00000 0.00000 -0.00016 -0.00017 -1.51123 Y23 10.32783 0.00000 0.00000 -0.00007 -0.00008 10.32775 Z23 3.82850 0.00000 0.00000 0.00003 0.00002 3.82852 X24 -3.81274 0.00000 0.00000 -0.00003 -0.00003 -3.81277 Y24 11.61641 0.00000 0.00000 0.00000 0.00000 11.61641 Z24 1.80834 0.00000 0.00000 -0.00008 -0.00010 1.80825 X25 -0.22852 -0.00001 0.00000 0.00007 0.00007 -0.22845 Y25 10.84429 0.00000 0.00000 0.00000 0.00000 10.84429 Z25 -0.00178 -0.00001 0.00000 0.00011 0.00011 -0.00167 X26 0.57140 0.00000 0.00000 0.00006 0.00006 0.57146 Y26 12.70621 0.00000 0.00000 -0.00001 -0.00002 12.70619 Z26 0.39024 0.00000 0.00000 0.00020 0.00020 0.39044 X27 -1.05234 0.00000 0.00000 0.00018 0.00019 -1.05215 Y27 10.93171 0.00000 0.00000 0.00005 0.00004 10.93176 Z27 -1.90047 0.00000 0.00000 0.00007 0.00006 -1.90041 X28 1.88582 0.00000 0.00000 0.00005 0.00005 1.88587 Y28 8.86827 0.00000 0.00000 -0.00002 -0.00003 8.86824 Z28 0.02364 0.00000 0.00000 0.00019 0.00019 0.02383 X29 3.26817 0.00000 0.00000 0.00013 0.00014 3.26831 Y29 9.32937 0.00000 0.00000 0.00000 -0.00001 9.32935 Z29 -1.43876 0.00000 0.00000 0.00028 0.00028 -1.43848 X30 2.86173 0.00000 0.00000 -0.00005 -0.00006 2.86168 Y30 8.89715 0.00000 0.00000 -0.00006 -0.00007 8.89707 Z30 1.85130 0.00000 0.00000 0.00025 0.00025 1.85155 X31 0.76079 0.00000 0.00000 0.00005 0.00005 0.76084 Y31 6.25917 0.00000 0.00000 0.00000 -0.00001 6.25917 Z31 -0.42582 0.00000 0.00000 0.00008 0.00007 -0.42574 X32 -0.11894 0.00000 0.00000 0.00017 0.00017 -0.11877 Y32 6.24908 0.00000 0.00000 0.00004 0.00004 6.24912 Z32 -2.30437 0.00000 0.00000 0.00002 0.00001 -2.30436 X33 4.91504 0.00000 0.00000 0.00004 0.00003 4.91507 Y33 4.38739 0.00000 0.00000 -0.00003 -0.00004 4.38735 Z33 -0.51293 0.00000 0.00000 0.00025 0.00026 -0.51267 X34 5.63507 0.00000 0.00000 0.00005 0.00005 5.63512 Y34 6.31195 0.00000 0.00000 -0.00004 -0.00005 6.31190 Z34 -0.54712 0.00000 0.00000 0.00037 0.00038 -0.54674 X35 6.78517 0.00000 0.00000 0.00002 0.00002 6.78519 Y35 2.45679 0.00000 0.00000 -0.00004 -0.00005 2.45674 Z35 -0.67496 0.00001 0.00000 0.00022 0.00023 -0.67472 X36 9.33054 0.00000 0.00000 0.00004 0.00003 9.33057 Y36 3.23544 0.00000 0.00000 -0.00006 -0.00007 3.23537 Z36 -0.86587 0.00001 0.00000 0.00035 0.00037 -0.86550 X37 9.76593 0.00000 0.00000 0.00006 0.00006 9.76599 Y37 5.23798 0.00000 0.00000 -0.00007 -0.00008 5.23790 Z37 -0.80635 0.00000 0.00000 0.00051 0.00053 -0.80582 X38 11.20498 0.00000 0.00000 0.00002 0.00002 11.20499 Y38 1.47853 0.00000 0.00000 -0.00006 -0.00007 1.47845 Z38 -1.13584 0.00001 0.00000 0.00026 0.00028 -1.13556 X39 10.55440 0.00000 0.00000 -0.00001 -0.00001 10.55439 Y39 -1.09439 0.00000 0.00000 -0.00004 -0.00006 -1.09445 Z39 -1.26962 0.00001 0.00000 0.00003 0.00006 -1.26956 X40 12.07563 0.00000 0.00000 -0.00001 -0.00002 12.07561 Y40 -2.43468 0.00000 0.00000 -0.00004 -0.00005 -2.43473 Z40 -1.54075 0.00000 0.00000 -0.00004 -0.00001 -1.54077 X41 8.10319 0.00000 0.00000 -0.00002 -0.00003 8.10316 Y41 -1.97519 0.00000 0.00000 -0.00003 -0.00004 -1.97523 Z41 -1.09284 0.00001 0.00000 -0.00009 -0.00008 -1.09292 X42 6.13768 0.00000 0.00000 -0.00001 -0.00001 6.13766 Y42 -0.14809 0.00000 0.00000 -0.00003 -0.00004 -0.14813 Z42 -0.72258 0.00001 0.00000 0.00001 0.00003 -0.72256 X43 -0.20715 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 4 days 13 hours 1 minutes 12.1 seconds. File lengths (MBytes): RWF= 8803 Int= 0 D2E= 0 Chk= 116 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 22 10:17:31 2013.