Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81037/Gau-31545.inp" -scrdir="/home/rzepa/run/81037/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31546. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5458347.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,ts,noeigentest,cartesian) wb97xd/6-311g(d,p) # scrf=(cp cm,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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1/16; 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=2,72=1,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/6=100,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35821 2.04749 1.73814 O -1.68618 2.31564 1.31729 C 0.3026 1.38055 0.52731 O -0.73976 1.20041 -0.38203 C 1.58973 -0.5432 -0.46872 O 2.55388 -1.53664 -0.22231 C 2.34999 0.48765 -1.30534 O 3.64521 0.39631 -0.73684 C 1.79831 1.8987 -1.24335 O 1.30279 2.26178 0.03584 C -1.37768 3.52728 -0.76661 C -3.0819 1.68926 -0.51029 C -1.72679 2.20282 -0.09369 C 3.86297 -0.97305 -0.43387 C 4.50779 -1.69548 -1.6084 C 4.67885 -1.06391 0.83789 H -0.3873 1.38054 2.59789 H 0.17995 2.96421 1.99049 H 0.75333 -0.96591 -1.02849 H 2.37349 0.17241 -2.35624 H 2.58815 2.61122 -1.47882 H 1.00427 1.99513 -1.98985 H -1.33374 3.39262 -1.84967 H -0.41455 3.90144 -0.42082 H -2.15117 4.26267 -0.5368 H -3.10202 1.5067 -1.58558 H -3.84506 2.43045 -0.26598 H -3.29779 0.76267 0.01574 H 4.58483 -2.76252 -1.39035 H 5.50976 -1.29949 -1.78617 H 3.9102 -1.57062 -2.51356 H 4.84335 -2.11146 1.09818 H 4.13376 -0.57004 1.6411 H 5.64923 -0.58393 0.69352 O 1.88201 0.25471 1.86079 C -1.5801 -2.1186 1.40096 C -0.30792 -2.58023 1.20365 C 1.0576 0.07687 0.82845 O 0.45445 -0.86137 1.71833 H 0.08353 -2.77759 0.21319 H -1.92723 -2.0442 2.42725 C -2.5694 -1.81927 0.38 C -3.89606 -1.61904 0.78818 C -2.27843 -1.80473 -0.99202 C -4.90574 -1.43114 -0.14489 H -4.13213 -1.62381 1.84698 C -3.28478 -1.6027 -1.92061 H -1.26324 -1.95505 -1.33837 C -4.60142 -1.42123 -1.5014 H -5.92728 -1.28673 0.18643 H -3.04589 -1.58817 -2.9775 H -5.38644 -1.26948 -2.23313 H 0.22433 -3.04595 2.01962 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= 169 maximum allowed number of steps= 318. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358207 2.047491 1.738139 2 8 0 -1.686180 2.315641 1.317289 3 6 0 0.302598 1.380548 0.527314 4 8 0 -0.739764 1.200410 -0.382026 5 6 0 1.589731 -0.543202 -0.468721 6 8 0 2.553882 -1.536638 -0.222306 7 6 0 2.349994 0.487647 -1.305341 8 8 0 3.645211 0.396306 -0.736844 9 6 0 1.798311 1.898695 -1.243347 10 8 0 1.302785 2.261780 0.035842 11 6 0 -1.377675 3.527284 -0.766612 12 6 0 -3.081898 1.689257 -0.510292 13 6 0 -1.726787 2.202820 -0.093686 14 6 0 3.862974 -0.973048 -0.433868 15 6 0 4.507790 -1.695481 -1.608395 16 6 0 4.678849 -1.063911 0.837886 17 1 0 -0.387298 1.380543 2.597885 18 1 0 0.179950 2.964207 1.990494 19 1 0 0.753326 -0.965909 -1.028495 20 1 0 2.373494 0.172407 -2.356239 21 1 0 2.588150 2.611223 -1.478821 22 1 0 1.004274 1.995133 -1.989854 23 1 0 -1.333738 3.392616 -1.849673 24 1 0 -0.414546 3.901440 -0.420817 25 1 0 -2.151170 4.262666 -0.536797 26 1 0 -3.102023 1.506702 -1.585584 27 1 0 -3.845056 2.430445 -0.265982 28 1 0 -3.297787 0.762666 0.015737 29 1 0 4.584835 -2.762515 -1.390353 30 1 0 5.509755 -1.299487 -1.786170 31 1 0 3.910199 -1.570618 -2.513556 32 1 0 4.843346 -2.111457 1.098177 33 1 0 4.133764 -0.570041 1.641098 34 1 0 5.649225 -0.583929 0.693523 35 8 0 1.882006 0.254712 1.860793 36 6 0 -1.580103 -2.118602 1.400958 37 6 0 -0.307923 -2.580234 1.203648 38 6 0 1.057604 0.076869 0.828448 39 8 0 0.454447 -0.861367 1.718325 40 1 0 0.083534 -2.777592 0.213189 41 1 0 -1.927234 -2.044198 2.427246 42 6 0 -2.569401 -1.819265 0.379998 43 6 0 -3.896056 -1.619040 0.788176 44 6 0 -2.278431 -1.804734 -0.992016 45 6 0 -4.905744 -1.431137 -0.144887 46 1 0 -4.132126 -1.623806 1.846981 47 6 0 -3.284780 -1.602703 -1.920610 48 1 0 -1.263244 -1.955054 -1.338367 49 6 0 -4.601419 -1.421233 -1.501397 50 1 0 -5.927284 -1.286725 0.186433 51 1 0 -3.045887 -1.588172 -2.977495 52 1 0 -5.386437 -1.269478 -2.233125 53 1 0 0.224334 -3.045951 2.019619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3137523 0.1540280 0.1293420 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2863.9931462851 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2863.9419627386 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= 53. 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= 642 RedAO= T EigKep= 1.70D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32137587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1618. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 3271 262. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 2756 1336. Error on total polarization charges = 0.01343 SCF Done: E(RwB97XD) = -1304.11512781 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.11800973D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111 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. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 2.35D+02 1.15D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 4.10D+01 1.07D+00. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 1.45D+00 1.56D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 1.91D-02 1.57D-02. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 1.62D-04 1.19D-03. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 1.07D-06 8.11D-05. 152 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 6.42D-09 6.04D-06. 52 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 3.75D-11 3.82D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 2.05D-13 2.70D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 1.20D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1163 with 162 vectors. Isotropic polarizability for W= 0.000000 369.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31874 -19.27029 -19.26425 -19.26050 -19.25857 Alpha occ. eigenvalues -- -19.25680 -19.25408 -10.39749 -10.39529 -10.39402 Alpha occ. eigenvalues -- -10.39322 -10.34803 -10.34766 -10.33855 -10.33306 Alpha occ. eigenvalues -- -10.33288 -10.32570 -10.31578 -10.30523 -10.30461 Alpha occ. eigenvalues -- -10.30254 -10.29968 -10.29922 -10.27212 -10.27043 Alpha occ. eigenvalues -- -10.26956 -10.26725 -1.22876 -1.21115 -1.19543 Alpha occ. eigenvalues -- -1.15669 -1.10963 -1.10481 -1.02586 -0.98346 Alpha occ. eigenvalues -- -0.92345 -0.91620 -0.91143 -0.86451 -0.85183 Alpha occ. eigenvalues -- -0.84772 -0.83849 -0.80387 -0.79823 -0.79138 Alpha occ. eigenvalues -- -0.74698 -0.73859 -0.73025 -0.71567 -0.68784 Alpha occ. eigenvalues -- -0.68152 -0.67381 -0.66479 -0.62779 -0.62537 Alpha occ. eigenvalues -- -0.61674 -0.61199 -0.59018 -0.58560 -0.58180 Alpha occ. eigenvalues -- -0.56484 -0.56325 -0.55697 -0.55308 -0.54672 Alpha occ. eigenvalues -- -0.54275 -0.53747 -0.53496 -0.52221 -0.51938 Alpha occ. eigenvalues -- -0.51537 -0.50311 -0.50156 -0.49147 -0.48579 Alpha occ. eigenvalues -- -0.48232 -0.47817 -0.47738 -0.47265 -0.47086 Alpha occ. eigenvalues -- -0.46425 -0.45811 -0.45544 -0.45002 -0.44511 Alpha occ. eigenvalues -- -0.44192 -0.43916 -0.43653 -0.43526 -0.42857 Alpha occ. eigenvalues -- -0.41882 -0.41199 -0.38827 -0.38457 -0.37162 Alpha occ. eigenvalues -- -0.36865 -0.35217 -0.34799 -0.34706 -0.33310 Alpha occ. eigenvalues -- -0.29911 Alpha virt. eigenvalues -- -0.06757 0.03173 0.04745 0.10490 0.11284 Alpha virt. eigenvalues -- 0.12292 0.13008 0.13296 0.14403 0.14843 Alpha virt. eigenvalues -- 0.15532 0.16181 0.16542 0.16745 0.17005 Alpha virt. eigenvalues -- 0.17583 0.17804 0.18541 0.18782 0.19097 Alpha virt. eigenvalues -- 0.19755 0.20484 0.20572 0.21075 0.21227 Alpha virt. eigenvalues -- 0.21825 0.22440 0.22555 0.22816 0.23112 Alpha virt. eigenvalues -- 0.23528 0.23868 0.24335 0.24819 0.25383 Alpha virt. eigenvalues -- 0.25593 0.26475 0.27554 0.28454 0.28651 Alpha virt. eigenvalues -- 0.29611 0.30221 0.30467 0.31288 0.31413 Alpha virt. eigenvalues -- 0.31610 0.32261 0.33456 0.33850 0.34181 Alpha virt. eigenvalues -- 0.35198 0.35556 0.35871 0.36209 0.36722 Alpha virt. eigenvalues -- 0.37436 0.38032 0.38837 0.39202 0.40128 Alpha virt. eigenvalues -- 0.40621 0.41508 0.41723 0.43402 0.43591 Alpha virt. eigenvalues -- 0.44020 0.44654 0.46124 0.46884 0.47744 Alpha virt. eigenvalues -- 0.48283 0.48485 0.49002 0.49043 0.49363 Alpha virt. eigenvalues -- 0.50449 0.51127 0.51193 0.51583 0.52343 Alpha virt. eigenvalues -- 0.52640 0.52710 0.54344 0.54519 0.55077 Alpha virt. eigenvalues -- 0.56165 0.56431 0.56627 0.57206 0.57514 Alpha virt. eigenvalues -- 0.57705 0.58727 0.59012 0.59521 0.60125 Alpha virt. eigenvalues -- 0.60389 0.61071 0.62294 0.62699 0.62881 Alpha virt. eigenvalues -- 0.63264 0.63719 0.64887 0.65140 0.65392 Alpha virt. eigenvalues -- 0.65519 0.65994 0.66192 0.66487 0.67096 Alpha virt. eigenvalues -- 0.67317 0.67694 0.68136 0.68329 0.69049 Alpha virt. eigenvalues -- 0.69202 0.69402 0.69985 0.70695 0.70799 Alpha virt. eigenvalues -- 0.70886 0.71495 0.72014 0.72231 0.72622 Alpha virt. eigenvalues -- 0.73035 0.73526 0.74433 0.74968 0.76143 Alpha virt. eigenvalues -- 0.76627 0.76791 0.77345 0.78897 0.79135 Alpha virt. eigenvalues -- 0.80882 0.81183 0.81946 0.82444 0.83231 Alpha virt. eigenvalues -- 0.83780 0.84732 0.86233 0.86809 0.87813 Alpha virt. eigenvalues -- 0.89270 0.89397 0.89888 0.90996 0.91362 Alpha virt. eigenvalues -- 0.92543 0.93381 0.94417 0.94950 0.96540 Alpha virt. eigenvalues -- 0.96790 0.97270 0.98266 0.98768 1.00080 Alpha virt. eigenvalues -- 1.01206 1.01828 1.02506 1.03144 1.03895 Alpha virt. eigenvalues -- 1.05332 1.06548 1.07400 1.07733 1.08641 Alpha virt. eigenvalues -- 1.10262 1.11183 1.11686 1.12221 1.12765 Alpha virt. eigenvalues -- 1.13160 1.14047 1.16278 1.17067 1.18517 Alpha virt. eigenvalues -- 1.18756 1.19945 1.20342 1.20853 1.21894 Alpha virt. eigenvalues -- 1.22313 1.23257 1.24346 1.25688 1.26118 Alpha virt. eigenvalues -- 1.26807 1.28924 1.30181 1.30345 1.31809 Alpha virt. eigenvalues -- 1.32581 1.33917 1.34269 1.35689 1.37201 Alpha virt. eigenvalues -- 1.37991 1.38914 1.42751 1.43145 1.44671 Alpha virt. eigenvalues -- 1.45600 1.45919 1.47100 1.47612 1.47831 Alpha virt. eigenvalues -- 1.48620 1.49564 1.50395 1.50725 1.51689 Alpha virt. eigenvalues -- 1.52127 1.54266 1.54345 1.54582 1.54931 Alpha virt. eigenvalues -- 1.55088 1.56177 1.56421 1.57252 1.57512 Alpha virt. eigenvalues -- 1.57806 1.58788 1.59206 1.59964 1.61055 Alpha virt. eigenvalues -- 1.62075 1.62355 1.62433 1.62859 1.63470 Alpha virt. eigenvalues -- 1.64000 1.64398 1.65128 1.65733 1.66004 Alpha virt. eigenvalues -- 1.66232 1.66791 1.67025 1.67650 1.67706 Alpha virt. eigenvalues -- 1.68621 1.69701 1.69967 1.70888 1.71164 Alpha virt. eigenvalues -- 1.72111 1.72261 1.72724 1.73327 1.73895 Alpha virt. eigenvalues -- 1.74799 1.75719 1.76600 1.76954 1.77337 Alpha virt. eigenvalues -- 1.78075 1.78354 1.79028 1.80152 1.80833 Alpha virt. eigenvalues -- 1.82141 1.82293 1.83001 1.83173 1.83842 Alpha virt. eigenvalues -- 1.85021 1.85846 1.86057 1.86623 1.86863 Alpha virt. eigenvalues -- 1.87468 1.89113 1.90362 1.91155 1.91973 Alpha virt. eigenvalues -- 1.92268 1.93034 1.93324 1.94495 1.95400 Alpha virt. eigenvalues -- 1.96117 1.96902 1.97245 1.98424 1.99236 Alpha virt. eigenvalues -- 1.99467 1.99751 1.99989 2.00437 2.01108 Alpha virt. eigenvalues -- 2.01693 2.02137 2.02986 2.03171 2.03812 Alpha virt. eigenvalues -- 2.04988 2.06064 2.06552 2.06693 2.08302 Alpha virt. eigenvalues -- 2.09363 2.10533 2.11686 2.12961 2.13623 Alpha virt. eigenvalues -- 2.15948 2.16125 2.17647 2.19489 2.20536 Alpha virt. eigenvalues -- 2.21305 2.22653 2.24088 2.24856 2.25377 Alpha virt. eigenvalues -- 2.26250 2.27056 2.27498 2.28021 2.29915 Alpha virt. eigenvalues -- 2.31541 2.32798 2.34274 2.35190 2.36138 Alpha virt. eigenvalues -- 2.36848 2.37523 2.38696 2.39459 2.40265 Alpha virt. eigenvalues -- 2.41108 2.41445 2.42027 2.42550 2.44579 Alpha virt. eigenvalues -- 2.45341 2.45528 2.45929 2.49016 2.49269 Alpha virt. eigenvalues -- 2.51013 2.51527 2.52190 2.53183 2.53580 Alpha virt. eigenvalues -- 2.54219 2.56341 2.56668 2.57452 2.59546 Alpha virt. eigenvalues -- 2.60164 2.60897 2.61472 2.61759 2.62364 Alpha virt. eigenvalues -- 2.63439 2.64252 2.64828 2.64950 2.65196 Alpha virt. eigenvalues -- 2.65839 2.67070 2.67933 2.69553 2.69693 Alpha virt. eigenvalues -- 2.70283 2.70697 2.70885 2.71765 2.72855 Alpha virt. eigenvalues -- 2.73759 2.74183 2.74349 2.75884 2.76570 Alpha virt. eigenvalues -- 2.77654 2.78287 2.78977 2.79229 2.80917 Alpha virt. eigenvalues -- 2.82001 2.83044 2.83823 2.86103 2.87151 Alpha virt. eigenvalues -- 2.87908 2.88468 2.89362 2.89620 2.90985 Alpha virt. eigenvalues -- 2.91683 2.93197 2.93906 2.94312 2.94997 Alpha virt. eigenvalues -- 2.96178 2.96511 2.98905 2.99708 2.99937 Alpha virt. eigenvalues -- 3.00217 3.01342 3.01733 3.03338 3.04277 Alpha virt. eigenvalues -- 3.05365 3.06326 3.07298 3.08591 3.08964 Alpha virt. eigenvalues -- 3.10242 3.11713 3.13292 3.15158 3.16435 Alpha virt. eigenvalues -- 3.17027 3.18941 3.19455 3.20412 3.20644 Alpha virt. eigenvalues -- 3.22195 3.22954 3.25015 3.26024 3.27054 Alpha virt. eigenvalues -- 3.28316 3.29223 3.31139 3.31643 3.32248 Alpha virt. eigenvalues -- 3.33569 3.35172 3.35340 3.37743 3.37941 Alpha virt. eigenvalues -- 3.40606 3.41175 3.43676 3.45113 3.45765 Alpha virt. eigenvalues -- 3.46372 3.49473 3.50752 3.52590 3.53730 Alpha virt. eigenvalues -- 3.55624 3.59819 3.61685 3.62492 3.63976 Alpha virt. eigenvalues -- 3.70462 3.74816 3.75436 3.85220 3.87382 Alpha virt. eigenvalues -- 3.87759 3.88479 3.89039 3.91150 3.92057 Alpha virt. eigenvalues -- 3.92940 3.93342 3.94250 3.96994 3.98794 Alpha virt. eigenvalues -- 4.00335 4.05274 4.06681 4.09404 4.09856 Alpha virt. eigenvalues -- 4.11484 4.13031 4.13300 4.18982 4.21923 Alpha virt. eigenvalues -- 4.22744 4.23433 4.24270 4.26815 4.27195 Alpha virt. eigenvalues -- 4.30250 4.34045 4.38355 4.38692 4.43041 Alpha virt. eigenvalues -- 4.44744 4.54027 4.92783 5.02058 5.11595 Alpha virt. eigenvalues -- 5.14240 5.15313 5.16159 5.17464 5.22776 Alpha virt. eigenvalues -- 5.23814 5.27313 5.33200 5.40931 5.41489 Alpha virt. eigenvalues -- 5.44412 5.49924 5.52947 5.65026 5.69421 Alpha virt. eigenvalues -- 5.79056 5.84344 5.92208 5.97823 23.66042 Alpha virt. eigenvalues -- 23.74443 23.80328 23.81060 23.85009 23.93272 Alpha virt. eigenvalues -- 23.95856 23.97923 24.00508 24.03397 24.04457 Alpha virt. eigenvalues -- 24.05869 24.06208 24.07298 24.08654 24.10016 Alpha virt. eigenvalues -- 24.18598 24.23412 24.24901 24.32107 49.98170 Alpha virt. eigenvalues -- 50.05410 50.07230 50.07540 50.11270 50.13286 Alpha virt. eigenvalues -- 50.14454 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.074612 2 O -0.387723 3 C 0.069684 4 O -0.361331 5 C -0.033128 6 O -0.386694 7 C -0.030707 8 O -0.380112 9 C 0.017846 10 O -0.376974 11 C -0.256483 12 C -0.266952 13 C 0.135597 14 C 0.144542 15 C -0.241342 16 C -0.265518 17 H 0.140096 18 H 0.135102 19 H 0.169904 20 H 0.152106 21 H 0.145081 22 H 0.145781 23 H 0.132239 24 H 0.131320 25 H 0.129858 26 H 0.133284 27 H 0.131244 28 H 0.129903 29 H 0.128672 30 H 0.126378 31 H 0.120479 32 H 0.122762 33 H 0.128955 34 H 0.124454 35 O -0.381978 36 C -0.049866 37 C -0.171042 38 C 0.453547 39 O -0.312088 40 H 0.171198 41 H 0.154304 42 C -0.065361 43 C -0.115103 44 C -0.082263 45 C -0.113076 46 H 0.133946 47 C -0.120971 48 H 0.132312 49 C -0.103407 50 H 0.136720 51 H 0.134638 52 H 0.137799 53 H 0.177753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349810 2 O -0.387723 3 C 0.069684 4 O -0.361331 5 C 0.136776 6 O -0.386694 7 C 0.121399 8 O -0.380112 9 C 0.308708 10 O -0.376974 11 C 0.136933 12 C 0.127479 13 C 0.135597 14 C 0.144542 15 C 0.134186 16 C 0.110653 35 O -0.381978 36 C 0.104438 37 C 0.177910 38 C 0.453547 39 O -0.312088 42 C -0.065361 43 C 0.018844 44 C 0.050049 45 C 0.023645 47 C 0.013667 49 C 0.034392 APT charges: 1 1 C 0.473867 2 O -0.937277 3 C 0.906040 4 O -1.033198 5 C 0.504058 6 O -1.073885 7 C 0.549820 8 O -1.054605 9 C 0.604132 10 O -1.036858 11 C -0.100983 12 C -0.052246 13 C 1.201955 14 C 1.277045 15 C -0.072039 16 C -0.086779 17 H 0.013924 18 H -0.031695 19 H -0.011570 20 H -0.089649 21 H -0.012556 22 H -0.021676 23 H 0.002411 24 H 0.037181 25 H -0.001276 26 H 0.018323 27 H 0.008107 28 H 0.015937 29 H 0.000081 30 H -0.011917 31 H -0.004024 32 H -0.003474 33 H 0.080994 34 H -0.010438 35 O -1.630007 36 C 0.700090 37 C -0.801090 38 C 0.466465 39 O 1.184296 40 H 0.103156 41 H 0.033581 42 C -0.309589 43 C 0.048375 44 C -0.000662 45 C -0.088370 46 H 0.062340 47 C -0.152151 48 H 0.063892 49 C -0.012626 50 H 0.042547 51 H 0.049953 52 H 0.047892 53 H 0.144179 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456096 2 O -0.937277 3 C 0.906040 4 O -1.033198 5 C 0.492488 6 O -1.073885 7 C 0.460171 8 O -1.054605 9 C 0.569900 10 O -1.036858 11 C -0.062667 12 C -0.009879 13 C 1.201955 14 C 1.277045 15 C -0.087898 16 C -0.019697 35 O -1.630007 36 C 0.733671 37 C -0.553755 38 C 0.466465 39 O 1.184296 42 C -0.309589 43 C 0.110715 44 C 0.063230 45 C -0.045824 47 C -0.102198 49 C 0.035265 Electronic spatial extent (au): = 9065.2959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5346 Y= -3.1477 Z= -5.6144 Tot= 8.4889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.2185 YY= -156.0119 ZZ= -151.7707 XY= -0.5782 XZ= -6.0162 YZ= -7.2308 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7819 YY= -5.0115 ZZ= -0.7704 XY= -0.5782 XZ= -6.0162 YZ= -7.2308 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.8687 YYY= 23.6454 ZZZ= -15.2132 XYY= 19.0454 XXY= -30.0072 XXZ= -30.5868 XZZ= -16.7922 YZZ= -9.2815 YYZ= 2.1545 XYZ= 10.0482 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6776.4049 YYYY= -3115.4378 ZZZZ= -1388.5164 XXXY= -70.2940 XXXZ= 16.3218 YYYX= -115.7571 YYYZ= -67.4150 ZZZX= -22.0256 ZZZY= -14.1399 XXYY= -1800.6110 XXZZ= -1417.7492 YYZZ= -722.9539 XXYZ= -30.2607 YYXZ= -5.3059 ZZXY= 44.7933 N-N= 2.863941962739D+03 E-N=-8.778806903423D+03 KE= 1.299472907735D+03 Exact polarizability: 501.714 52.094 293.500 47.254 3.217 313.820 Approx polarizability: 386.432 46.718 254.510 38.104 8.981 273.797 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007571 -0.000000714 -0.000007277 2 8 0.000013488 0.000002387 -0.000014113 3 6 -0.000009670 0.000013247 -0.000010788 4 8 0.000013788 0.000000507 0.000022021 5 6 0.000003842 0.000006897 0.000002742 6 8 0.000040463 0.000021891 0.000024196 7 6 0.000004790 -0.000003589 -0.000001408 8 8 -0.000025489 -0.000018129 -0.000007357 9 6 0.000001470 0.000014132 0.000000612 10 8 -0.000017139 -0.000005510 -0.000014689 11 6 0.000009201 -0.000003159 -0.000003218 12 6 0.000010335 0.000006863 0.000013364 13 6 -0.000012300 0.000010611 0.000006918 14 6 -0.000005497 -0.000016314 0.000003847 15 6 0.000000882 0.000023475 0.000015557 16 6 -0.000012357 0.000011470 -0.000007720 17 1 0.000000425 0.000026888 -0.000031737 18 1 -0.000021631 -0.000024317 -0.000007711 19 1 0.000066051 0.000027313 0.000028280 20 1 -0.000005060 0.000005586 0.000034965 21 1 -0.000023834 -0.000016148 0.000003937 22 1 0.000010262 0.000005431 0.000018475 23 1 -0.000007458 -0.000000263 0.000029187 24 1 -0.000020126 -0.000014570 -0.000006092 25 1 0.000002537 -0.000000609 -0.000002208 26 1 -0.000000349 0.000002440 0.000024775 27 1 0.000002953 0.000001404 0.000001788 28 1 0.000016142 -0.000016639 -0.000023295 29 1 -0.000000963 0.000002980 0.000002170 30 1 -0.000043247 -0.000017155 0.000010434 31 1 0.000006639 0.000003390 0.000026243 32 1 -0.000000840 0.000005810 0.000000700 33 1 0.000018105 -0.000017580 -0.000035185 34 1 -0.000035707 -0.000018711 -0.000000720 35 8 -0.000031022 -0.000019197 -0.000034276 36 6 0.000012707 -0.000008310 -0.000024826 37 6 -0.000037783 0.000004218 0.000009707 38 6 0.000033517 0.000005085 0.000024601 39 8 -0.000003060 -0.000025689 -0.000014598 40 1 -0.000039253 0.000014174 0.000074200 41 1 0.000013899 0.000000413 -0.000077387 42 6 -0.000047877 0.000001866 -0.000029878 43 6 0.000037700 -0.000006177 -0.000074431 44 6 -0.000054501 0.000019469 0.000030653 45 6 0.000063809 -0.000013120 -0.000050409 46 1 0.000022736 -0.000007682 -0.000096576 47 6 -0.000026778 0.000010895 0.000061987 48 1 -0.000131622 0.000011705 0.000040849 49 6 0.000075440 -0.000015585 0.000040537 50 1 0.000109551 -0.000023905 -0.000055926 51 1 -0.000010800 0.000003337 0.000094900 52 1 0.000075672 -0.000015786 0.000040518 53 1 -0.000049609 0.000044974 -0.000056342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131622 RMS 0.000031038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18428 0.00022 0.00031 0.00069 0.00073 Eigenvalues --- 0.00107 0.00126 0.00145 0.00164 0.00182 Eigenvalues --- 0.00222 0.00241 0.00271 0.00296 0.00306 Eigenvalues --- 0.00443 0.00559 0.00628 0.00658 0.00835 Eigenvalues --- 0.00863 0.01054 0.01172 0.01460 0.01482 Eigenvalues --- 0.01742 0.01909 0.01959 0.02208 0.02408 Eigenvalues --- 0.02717 0.02792 0.03053 0.03146 0.03273 Eigenvalues --- 0.03554 0.03684 0.04036 0.04435 0.04620 Eigenvalues --- 0.04864 0.05045 0.05180 0.05313 0.05494 Eigenvalues --- 0.05522 0.05687 0.05885 0.05942 0.06009 Eigenvalues --- 0.06270 0.06538 0.06562 0.06786 0.06948 Eigenvalues --- 0.07308 0.07464 0.08014 0.08095 0.08580 Eigenvalues --- 0.09094 0.09354 0.09751 0.09928 0.10312 Eigenvalues --- 0.10323 0.10498 0.10570 0.10806 0.11221 Eigenvalues --- 0.11599 0.11810 0.12104 0.12355 0.12508 Eigenvalues --- 0.13181 0.13202 0.13601 0.14583 0.14661 Eigenvalues --- 0.15552 0.16898 0.17611 0.18507 0.18572 Eigenvalues --- 0.19489 0.19904 0.20579 0.20679 0.21231 Eigenvalues --- 0.22082 0.22405 0.23080 0.23507 0.24460 Eigenvalues --- 0.24954 0.25948 0.26824 0.29910 0.32646 Eigenvalues --- 0.33336 0.36652 0.37726 0.38061 0.42002 Eigenvalues --- 0.43790 0.45049 0.45887 0.48989 0.49764 Eigenvalues --- 0.50419 0.52892 0.54665 0.56978 0.57964 Eigenvalues --- 0.59754 0.61514 0.63168 0.63497 0.67622 Eigenvalues --- 0.68319 0.69580 0.72467 0.74607 0.75943 Eigenvalues --- 0.76832 0.78539 0.79016 0.79885 0.80731 Eigenvalues --- 0.81035 0.83574 0.83966 0.84458 0.85074 Eigenvalues --- 0.85540 0.85853 0.86872 0.87644 0.88589 Eigenvalues --- 0.89362 0.90488 0.90651 0.93168 0.93385 Eigenvalues --- 0.99784 1.00906 1.02787 1.10522 1.14049 Eigenvalues --- 1.27200 1.30243 1.31894 Eigenvectors required to have negative eigenvalues: X39 Y39 Y37 X37 Z39 1 0.55335 0.51556 -0.38220 -0.27316 0.20780 Y35 X35 Z38 Z35 Y36 1 -0.20246 -0.17806 -0.17568 0.12393 -0.11486 RFO step: Lambda0=2.013316874D-10 Lambda=-5.51454677D-06. Linear search not attempted -- option 19 set. TrRot= 0.000397 0.000367 0.000101 0.829935 -0.000112 -0.829921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.67691 0.00001 0.00000 0.00808 0.00817 -0.66874 Y1 3.86920 0.00000 0.00000 0.00981 0.00989 3.87909 Z1 3.28461 -0.00001 0.00000 0.00318 0.00355 3.28816 X2 -3.18642 0.00001 0.00000 0.00474 0.00489 -3.18153 Y2 4.37593 0.00000 0.00000 0.00424 0.00436 4.38029 Z2 2.48932 -0.00001 0.00000 0.01068 0.01091 2.50022 X3 0.57183 -0.00001 0.00000 0.00148 0.00176 0.57359 Y3 2.60886 0.00001 0.00000 0.00437 0.00466 2.61352 Z3 0.99648 -0.00001 0.00000 0.00254 0.00290 0.99938 X4 -1.39795 0.00001 0.00000 -0.00299 -0.00257 -1.40052 Y4 2.26845 0.00000 0.00000 0.00183 0.00224 2.27068 Z4 -0.72192 0.00002 0.00000 0.00823 0.00841 -0.71351 X5 3.00416 0.00000 0.00000 -0.00463 -0.00415 3.00000 Y5 -1.02650 0.00001 0.00000 -0.00107 -0.00059 -1.02709 Z5 -0.88575 0.00000 0.00000 0.00501 0.00526 -0.88050 X6 4.82614 0.00004 0.00000 -0.00498 -0.00451 4.82163 Y6 -2.90382 0.00002 0.00000 -0.00105 -0.00058 -2.90441 Z6 -0.42010 0.00002 0.00000 0.00590 0.00612 -0.41398 X7 4.44085 0.00000 0.00000 -0.00728 -0.00671 4.43413 Y7 0.92152 0.00000 0.00000 -0.00550 -0.00487 0.91665 Z7 -2.46674 0.00000 0.00000 -0.00262 -0.00211 -2.46885 X8 6.88845 -0.00003 0.00000 -0.00462 -0.00413 6.88432 Y8 0.74891 -0.00002 0.00000 -0.00535 -0.00477 0.74414 Z8 -1.39243 -0.00001 0.00000 -0.00885 -0.00817 -1.40060 X9 3.39832 0.00000 0.00000 -0.00554 -0.00502 3.39330 Y9 3.58801 0.00001 0.00000 -0.00464 -0.00403 3.58398 Z9 -2.34959 0.00000 0.00000 -0.00589 -0.00524 -2.35482 X10 2.46191 -0.00002 0.00000 0.00019 0.00052 2.46243 Y10 4.27414 -0.00001 0.00000 0.00120 0.00160 4.27574 Z10 0.06773 -0.00001 0.00000 -0.00540 -0.00476 0.06297 X11 -2.60343 0.00001 0.00000 -0.00704 -0.00662 -2.61005 Y11 6.66560 0.00000 0.00000 0.00016 0.00061 6.66621 Z11 -1.44869 0.00000 0.00000 0.00673 0.00719 -1.44150 X12 -5.82394 0.00001 0.00000 -0.00422 -0.00379 -5.82774 Y12 3.19223 0.00001 0.00000 -0.00073 -0.00037 3.19187 Z12 -0.96431 0.00001 0.00000 0.01968 0.01961 -0.94471 X13 -3.26315 -0.00001 0.00000 -0.00257 -0.00222 -3.26538 Y13 4.16273 0.00001 0.00000 0.00143 0.00177 4.16449 Z13 -0.17704 0.00001 0.00000 0.01129 0.01149 -0.16555 X14 7.29996 -0.00001 0.00000 -0.00549 -0.00501 7.29495 Y14 -1.83879 -0.00002 0.00000 -0.00471 -0.00417 -1.84297 Z14 -0.81989 0.00000 0.00000 -0.00522 -0.00472 -0.82462 X15 8.51849 0.00000 0.00000 -0.01516 -0.01449 8.50400 Y15 -3.20399 0.00002 0.00000 -0.01070 -0.00996 -3.21396 Z15 -3.03943 0.00002 0.00000 -0.00667 -0.00619 -3.04562 X16 8.84174 -0.00001 0.00000 0.00239 0.00269 8.84444 Y16 -2.01050 0.00001 0.00000 -0.00173 -0.00136 -2.01186 Z16 1.58338 -0.00001 0.00000 -0.01034 -0.00974 1.57363 X17 -0.73189 0.00000 0.00000 0.01542 0.01540 -0.71648 Y17 2.60885 0.00003 0.00000 0.01503 0.01498 2.62383 Z17 4.90929 -0.00003 0.00000 0.00727 0.00754 4.91683 X18 0.34006 -0.00002 0.00000 0.00777 0.00780 0.34786 Y18 5.60154 -0.00002 0.00000 0.01244 0.01250 5.61404 Z18 3.76149 -0.00001 0.00000 -0.00596 -0.00537 3.75612 X19 1.42358 0.00007 0.00000 -0.00666 -0.00609 1.41749 Y19 -1.82530 0.00003 0.00000 -0.00237 -0.00182 -1.82712 Z19 -1.94357 0.00003 0.00000 0.00967 0.00973 -1.93385 X20 4.48525 -0.00001 0.00000 -0.01304 -0.01231 4.47295 Y20 0.32580 0.00001 0.00000 -0.00968 -0.00888 0.31692 Z20 -4.45265 0.00003 0.00000 -0.00139 -0.00092 -4.45357 X21 4.89089 -0.00002 0.00000 -0.00598 -0.00544 4.88546 Y21 4.93450 -0.00002 0.00000 -0.00641 -0.00575 4.92875 Z21 -2.79457 0.00000 0.00000 -0.01234 -0.01146 -2.80603 X22 1.89780 0.00001 0.00000 -0.00869 -0.00806 1.88975 Y22 3.77025 0.00001 0.00000 -0.00689 -0.00619 3.76407 Z22 -3.76028 0.00002 0.00000 -0.00277 -0.00221 -3.76249 X23 -2.52040 -0.00001 0.00000 -0.01352 -0.01295 -2.53335 Y23 6.41112 0.00000 0.00000 -0.00203 -0.00141 6.40971 Z23 -3.49538 0.00003 0.00000 0.00684 0.00728 -3.48809 X24 -0.78338 -0.00002 0.00000 -0.00497 -0.00462 -0.78800 Y24 7.37265 -0.00001 0.00000 0.00085 0.00127 7.37393 Z24 -0.79523 -0.00001 0.00000 0.00012 0.00077 -0.79446 X25 -4.06512 0.00000 0.00000 -0.00574 -0.00538 -4.07050 Y25 8.05527 0.00000 0.00000 0.00052 0.00091 8.05618 Z25 -1.01440 0.00000 0.00000 0.00993 0.01039 -1.00401 X26 -5.86197 0.00000 0.00000 -0.01196 -0.01138 -5.87335 Y26 2.84725 0.00000 0.00000 0.00289 0.00343 2.85068 Z26 -2.99632 0.00002 0.00000 0.01928 0.01917 -2.97715 X27 -7.26610 0.00000 0.00000 -0.00422 -0.00385 -7.26995 Y27 4.59288 0.00000 0.00000 -0.00353 -0.00323 4.58965 Z27 -0.50263 0.00000 0.00000 0.02815 0.02808 -0.47455 X28 -6.23191 0.00002 0.00000 0.00243 0.00281 -6.22911 Y28 1.44123 -0.00002 0.00000 -0.00341 -0.00313 1.43810 Z28 0.02974 -0.00002 0.00000 0.01763 0.01738 0.04712 X29 8.66408 0.00000 0.00000 -0.01613 -0.01546 8.64862 Y29 -5.22040 0.00000 0.00000 -0.00998 -0.00927 -5.22967 Z29 -2.62739 0.00000 0.00000 -0.00286 -0.00254 -2.62992 X30 10.41193 -0.00004 0.00000 -0.01564 -0.01495 10.39698 Y30 -2.45567 -0.00002 0.00000 -0.01375 -0.01296 -2.46863 Z30 -3.37537 0.00001 0.00000 -0.01529 -0.01461 -3.38998 X31 7.38921 0.00001 0.00000 -0.02120 -0.02041 7.36880 Y31 -2.96804 0.00000 0.00000 -0.01309 -0.01223 -2.98027 Z31 -4.74993 0.00003 0.00000 -0.00293 -0.00251 -4.75245 X32 9.15260 0.00000 0.00000 0.00116 0.00146 9.15405 Y32 -3.99008 0.00001 0.00000 -0.00107 -0.00075 -3.99082 Z32 2.07525 0.00000 0.00000 -0.00706 -0.00660 2.06866 X33 7.81168 0.00002 0.00000 0.00886 0.00904 7.82073 Y33 -1.07722 -0.00002 0.00000 0.00301 0.00323 -1.07399 Z33 3.10123 -0.00004 0.00000 -0.00897 -0.00837 3.09286 X34 10.67549 -0.00004 0.00000 0.00266 0.00298 10.67847 Y34 -1.10347 -0.00002 0.00000 -0.00501 -0.00460 -1.10807 Z34 1.31057 0.00000 0.00000 -0.01852 -0.01770 1.29286 X35 3.55648 -0.00003 0.00000 0.00402 0.00414 3.56062 Y35 0.48134 -0.00002 0.00000 0.00529 0.00542 0.48675 Z35 3.51639 -0.00003 0.00000 0.00115 0.00156 3.51795 X36 -2.98596 0.00001 0.00000 -0.00517 -0.00492 -2.99088 Y36 -4.00358 -0.00001 0.00000 0.00901 0.00912 -3.99446 Z36 2.64743 -0.00002 0.00000 0.00719 0.00674 2.65416 X37 -0.58189 -0.00004 0.00000 -0.00372 -0.00343 -0.58532 Y37 -4.87594 0.00000 0.00000 0.00839 0.00856 -4.86738 Z37 2.27457 0.00001 0.00000 0.01923 0.01888 2.29345 X38 1.99858 0.00003 0.00000 0.00051 0.00079 1.99937 Y38 0.14526 0.00001 0.00000 0.00420 0.00447 0.14973 Z38 1.56554 0.00002 0.00000 0.00432 0.00458 1.57012 X39 0.85878 0.00000 0.00000 0.00065 0.00082 0.85960 Y39 -1.62775 -0.00003 0.00000 0.00823 0.00834 -1.61940 Z39 3.24716 -0.00001 0.00000 0.00870 0.00873 3.25590 X40 0.15786 -0.00004 0.00000 0.00228 0.00272 0.16058 Y40 -5.24889 0.00001 0.00000 0.00036 0.00069 -5.24820 Z40 0.40287 0.00007 0.00000 0.02343 0.02311 0.42597 X41 -3.64194 0.00001 0.00000 -0.01292 -0.01281 -3.65476 Y41 -3.86297 0.00000 0.00000 0.01532 0.01525 -3.84772 Z41 4.58683 -0.00008 0.00000 0.00391 0.00342 4.59025 X42 -4.85546 -0.00005 0.00000 0.00271 0.00310 -4.85236 Y42 -3.43791 0.00000 0.00000 0.00203 0.00227 -3.43564 Z42 0.71809 -0.00003 0.00000 -0.00203 -0.00258 0.71552 X43 -7.36248 0.00004 0.00000 -0.00213 -0.00180 -7.36428 Y43 -3.05954 -0.00001 0.00000 -0.00565 -0.00551 -3.06505 Z43 1.48944 -0.00007 0.00000 -0.01516 -0.01587 1.47357 X44 -4.30561 -0.00005 0.00000 0.01581 0.01640 -4.28921 Y44 -3.41045 0.00002 0.00000 0.00480 0.00526 -3.40519 Z44 -1.87464 0.00003 0.00000 0.00122 0.00071 -1.87392 X45 -9.27051 0.00006 0.00000 0.00648 0.00694 -9.26357 Y45 -2.70446 -0.00001 0.00000 -0.00998 -0.00972 -2.71418 Z45 -0.27380 -0.00005 0.00000 -0.02494 -0.02577 -0.29956 X46 -7.80859 0.00002 0.00000 -0.01263 -0.01245 -7.82104 Y46 -3.06855 -0.00001 0.00000 -0.00814 -0.00817 -3.07672 Z46 3.49029 -0.00010 0.00000 -0.01777 -0.01852 3.47177 X47 -6.20733 -0.00003 0.00000 0.02470 0.02541 -6.18192 Y47 -3.02867 0.00001 0.00000 0.00199 0.00257 -3.02610 Z47 -3.62943 0.00006 0.00000 -0.00846 -0.00908 -3.63851 X48 -2.38719 -0.00013 0.00000 0.01924 0.01988 -2.36731 Y48 -3.69452 0.00001 0.00000 0.00914 0.00968 -3.68484 Z48 -2.52915 0.00004 0.00000 0.01096 0.01058 -2.51857 X49 -8.69542 0.00008 0.00000 0.01998 0.02063 -8.67479 Y49 -2.68574 -0.00002 0.00000 -0.00531 -0.00483 -2.69057 Z49 -2.83723 0.00004 0.00000 -0.02155 -0.02233 -2.85956 X50 -11.20094 0.00011 0.00000 0.00255 0.00296 -11.19798 Y50 -2.43156 -0.00002 0.00000 -0.01653 -0.01634 -2.44790 Z50 0.35231 -0.00006 0.00000 -0.03527 -0.03622 0.31609 X51 -5.75589 -0.00001 0.00000 0.03553 0.03640 -5.71949 Y51 -3.00121 0.00000 0.00000 0.00512 0.00587 -2.99534 Z51 -5.62665 0.00009 0.00000 -0.00570 -0.00628 -5.63293 X52 -10.17889 0.00008 0.00000 0.02688 0.02763 -10.15126 Y52 -2.39897 -0.00002 0.00000 -0.00783 -0.00725 -2.40622 Z52 -4.21999 0.00004 0.00000 -0.02913 -0.03000 -4.24999 X53 0.42393 -0.00005 0.00000 -0.01005 -0.00986 0.41407 Y53 -5.75601 0.00004 0.00000 0.01374 0.01380 -5.74221 Z53 3.81653 -0.00006 0.00000 0.02613 0.02578 3.84231 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.036398 0.001800 NO RMS Displacement 0.010988 0.001200 NO Predicted change in Energy=-2.923571D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355136 2.057650 1.733469 2 8 0 -1.685039 2.320835 1.315839 3 6 0 0.302497 1.384482 0.524336 4 8 0 -0.742169 1.199643 -0.381387 5 6 0 1.587423 -0.544472 -0.464538 6 8 0 2.551955 -1.536599 -0.214655 7 6 0 2.345675 0.481871 -1.308382 8 8 0 3.642374 0.393064 -0.742962 9 6 0 1.794130 1.893247 -1.252422 10 8 0 1.301489 2.263071 0.025922 11 6 0 -1.383532 3.524085 -0.773865 12 6 0 -3.085228 1.685455 -0.504979 13 6 0 -1.729516 2.202177 -0.094457 14 6 0 3.860452 -0.974887 -0.433882 15 6 0 4.500504 -1.703734 -1.606971 16 6 0 4.680603 -1.059823 0.835393 17 1 0 -0.379937 1.396099 2.597414 18 1 0 0.182357 2.976811 1.978147 19 1 0 0.750158 -0.970038 -1.020508 20 1 0 2.366260 0.161212 -2.357649 21 1 0 2.583333 2.604540 -1.493524 22 1 0 0.998344 1.985765 -1.997529 23 1 0 -1.342998 3.384961 -1.856449 24 1 0 -0.419505 3.900190 -0.432764 25 1 0 -2.156740 4.259933 -0.544578 26 1 0 -3.109398 1.501507 -1.579926 27 1 0 -3.848787 2.425494 -0.258422 28 1 0 -3.297060 0.758942 0.022818 29 1 0 4.577640 -2.769665 -1.383648 30 1 0 5.501990 -1.309360 -1.790565 31 1 0 3.899607 -1.583242 -2.510500 32 1 0 4.845044 -2.106124 1.100624 33 1 0 4.138704 -0.561288 1.637830 34 1 0 5.650851 -0.581497 0.685193 35 8 0 1.883933 0.264106 1.860452 36 6 0 -1.581738 -2.110554 1.411243 37 6 0 -0.308543 -2.572394 1.221664 38 6 0 1.057731 0.082067 0.830370 39 8 0 0.455205 -0.851629 1.725462 40 1 0 0.086160 -2.776810 0.234030 41 1 0 -1.932968 -2.029869 2.435568 42 6 0 -2.567076 -1.818606 0.384550 43 6 0 -3.896382 -1.621959 0.785234 44 6 0 -2.269243 -1.806649 -0.985804 45 6 0 -4.901658 -1.439783 -0.153524 46 1 0 -4.137960 -1.624934 1.842682 47 6 0 -3.271041 -1.609525 -1.920087 48 1 0 -1.252174 -1.955152 -1.326591 49 6 0 -4.590257 -1.431389 -1.508287 50 1 0 -5.925342 -1.298404 0.171941 51 1 0 -3.026470 -1.596437 -2.975564 52 1 0 -5.371740 -1.283656 -2.244448 53 1 0 0.220658 -3.032466 2.042675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3133489 0.1541861 0.1294893 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2864.3112579282 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2864.2600580742 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= 53. 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= 642 RedAO= T EigKep= 1.70D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001505 0.000001 -0.000281 Ang= 0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32157228. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 517. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 3272 262. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 517. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1819 251. Error on total polarization charges = 0.01343 SCF Done: E(RwB97XD) = -1304.11513005 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.11696368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111 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. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 2.35D+02 1.15D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 4.12D+01 1.07D+00. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 1.45D+00 1.57D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 1.92D-02 1.58D-02. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 1.62D-04 1.18D-03. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 1.07D-06 8.16D-05. 152 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 6.46D-09 6.09D-06. 52 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 3.78D-11 3.86D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 2.07D-13 2.71D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 1.21D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.76D-15 Solved reduced A of dimension 1163 with 162 vectors. Isotropic polarizability for W= 0.000000 369.71 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000785 -0.000002670 0.000000496 2 8 0.000001626 -0.000000547 -0.000002357 3 6 -0.000004421 0.000004141 -0.000000784 4 8 0.000002556 -0.000001557 0.000002665 5 6 0.000004115 0.000001551 0.000004475 6 8 0.000007211 0.000002743 0.000010956 7 6 0.000001501 -0.000003058 0.000003176 8 8 0.000000562 0.000000859 0.000006264 9 6 0.000000744 0.000005001 0.000006651 10 8 -0.000003837 0.000002446 -0.000000964 11 6 0.000002444 0.000000977 -0.000000074 12 6 -0.000000887 0.000001836 -0.000001355 13 6 -0.000004120 0.000003306 -0.000000656 14 6 0.000001261 -0.000002412 0.000005897 15 6 0.000003152 0.000005443 0.000008271 16 6 -0.000002714 0.000000872 0.000004585 17 1 -0.000002750 0.000005796 -0.000008536 18 1 -0.000006488 -0.000006404 -0.000000594 19 1 0.000003970 0.000001716 0.000000485 20 1 0.000001517 0.000001882 0.000005152 21 1 -0.000002645 -0.000001728 0.000002880 22 1 0.000003528 0.000001646 0.000004860 23 1 -0.000000163 0.000000382 0.000004481 24 1 -0.000002064 -0.000003633 0.000000454 25 1 0.000000703 -0.000000167 -0.000000544 26 1 0.000000816 0.000002141 0.000005088 27 1 0.000005059 -0.000004048 -0.000003426 28 1 0.000002818 -0.000000955 -0.000008228 29 1 0.000001425 0.000001334 0.000002711 30 1 -0.000005299 -0.000001421 0.000005837 31 1 0.000003668 0.000002111 0.000006956 32 1 -0.000000825 0.000001768 0.000002411 33 1 0.000003142 -0.000002838 -0.000003393 34 1 -0.000006307 -0.000002990 0.000003461 35 8 -0.000011973 -0.000002552 -0.000005458 36 6 -0.000001032 -0.000001305 -0.000007203 37 6 -0.000005477 0.000000743 0.000000408 38 6 0.000007854 0.000002426 0.000004715 39 8 -0.000005984 -0.000010374 -0.000000805 40 1 -0.000007247 -0.000000982 0.000004861 41 1 0.000000591 -0.000001735 -0.000011881 42 6 -0.000005265 -0.000000263 -0.000009142 43 6 0.000002173 -0.000000070 -0.000015023 44 6 -0.000005927 -0.000000066 -0.000000763 45 6 0.000006890 -0.000002654 -0.000013464 46 1 0.000001882 -0.000001664 -0.000013242 47 6 -0.000000338 0.000000963 0.000002050 48 1 -0.000010679 0.000003691 0.000005628 49 6 0.000009668 -0.000001091 -0.000001410 50 1 0.000013618 -0.000002925 -0.000009759 51 1 -0.000000693 0.000000967 0.000009290 52 1 0.000009906 -0.000001377 0.000002149 53 1 -0.000006482 0.000004747 -0.000008254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015023 RMS 0.000004889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.18455 0.00022 0.00029 0.00069 0.00072 Eigenvalues --- 0.00107 0.00122 0.00142 0.00163 0.00181 Eigenvalues --- 0.00220 0.00240 0.00269 0.00293 0.00303 Eigenvalues --- 0.00438 0.00558 0.00627 0.00660 0.00834 Eigenvalues --- 0.00863 0.01055 0.01172 0.01459 0.01478 Eigenvalues --- 0.01740 0.01909 0.01956 0.02205 0.02404 Eigenvalues --- 0.02722 0.02790 0.03051 0.03143 0.03271 Eigenvalues --- 0.03552 0.03682 0.04030 0.04431 0.04615 Eigenvalues --- 0.04863 0.05044 0.05176 0.05311 0.05493 Eigenvalues --- 0.05521 0.05687 0.05880 0.05941 0.06010 Eigenvalues --- 0.06269 0.06536 0.06557 0.06786 0.06949 Eigenvalues --- 0.07308 0.07466 0.08011 0.08087 0.08575 Eigenvalues --- 0.09093 0.09350 0.09740 0.09919 0.10315 Eigenvalues --- 0.10327 0.10497 0.10567 0.10805 0.11218 Eigenvalues --- 0.11595 0.11805 0.12102 0.12348 0.12521 Eigenvalues --- 0.13177 0.13206 0.13600 0.14585 0.14660 Eigenvalues --- 0.15553 0.16892 0.17612 0.18526 0.18570 Eigenvalues --- 0.19496 0.19909 0.20561 0.20685 0.21232 Eigenvalues --- 0.22082 0.22405 0.23072 0.23506 0.24464 Eigenvalues --- 0.24955 0.25943 0.26825 0.29905 0.32663 Eigenvalues --- 0.33335 0.36654 0.37722 0.38066 0.42047 Eigenvalues --- 0.43796 0.45054 0.45890 0.48993 0.49780 Eigenvalues --- 0.50425 0.52911 0.54692 0.56993 0.57960 Eigenvalues --- 0.59772 0.61512 0.63196 0.63505 0.67634 Eigenvalues --- 0.68385 0.69592 0.72478 0.74617 0.75953 Eigenvalues --- 0.76837 0.78568 0.79086 0.79901 0.80786 Eigenvalues --- 0.81064 0.83588 0.83974 0.84476 0.85090 Eigenvalues --- 0.85548 0.85867 0.86884 0.87707 0.88608 Eigenvalues --- 0.89385 0.90503 0.90682 0.93205 0.93417 Eigenvalues --- 0.99860 1.00946 1.02854 1.10606 1.14155 Eigenvalues --- 1.27267 1.30354 1.31972 Eigenvectors required to have negative eigenvalues: X39 Y39 Y37 X37 Z39 1 0.55383 0.51496 -0.38301 -0.27373 0.20584 Y35 X35 Z38 Z35 Y36 1 -0.20236 -0.17834 -0.17560 0.12452 -0.11440 RFO step: Lambda0=1.936142358D-10 Lambda=-3.50649075D-08. Linear search not attempted -- option 19 set. TrRot= 0.000000 0.000002 -0.000006 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.66874 0.00000 0.00000 0.00030 0.00029 -0.66845 Y1 3.87909 0.00000 0.00000 0.00016 0.00017 3.87926 Z1 3.28816 0.00000 0.00000 -0.00013 -0.00014 3.28802 X2 -3.18153 0.00000 0.00000 0.00017 0.00016 -3.18137 Y2 4.38029 0.00000 0.00000 -0.00005 -0.00005 4.38024 Z2 2.50022 0.00000 0.00000 0.00024 0.00022 2.50044 X3 0.57359 0.00000 0.00000 0.00002 0.00002 0.57361 Y3 2.61352 0.00000 0.00000 0.00004 0.00005 2.61356 Z3 0.99938 0.00000 0.00000 -0.00020 -0.00020 0.99918 X4 -1.40052 0.00000 0.00000 -0.00015 -0.00014 -1.40067 Y4 2.27068 0.00000 0.00000 0.00004 0.00005 2.27073 Z4 -0.71351 0.00000 0.00000 0.00001 0.00000 -0.71351 X5 3.00000 0.00000 0.00000 0.00018 0.00018 3.00018 Y5 -1.02709 0.00000 0.00000 -0.00015 -0.00015 -1.02725 Z5 -0.88050 0.00000 0.00000 0.00010 0.00011 -0.88039 X6 4.82163 0.00001 0.00000 0.00027 0.00027 4.82190 Y6 -2.90441 0.00000 0.00000 0.00005 0.00005 -2.90435 Z6 -0.41398 0.00001 0.00000 0.00055 0.00056 -0.41341 X7 4.43413 0.00000 0.00000 0.00009 0.00009 4.43423 Y7 0.91665 0.00000 0.00000 -0.00026 -0.00026 0.91639 Z7 -2.46885 0.00000 0.00000 -0.00009 -0.00008 -2.46893 X8 6.88432 0.00000 0.00000 0.00011 0.00011 6.88443 Y8 0.74414 0.00000 0.00000 -0.00005 -0.00006 0.74408 Z8 -1.40060 0.00001 0.00000 -0.00012 -0.00010 -1.40070 X9 3.39330 0.00000 0.00000 -0.00006 -0.00005 3.39324 Y9 3.58398 0.00001 0.00000 -0.00029 -0.00029 3.58369 Z9 -2.35482 0.00001 0.00000 -0.00034 -0.00034 -2.35516 X10 2.46243 0.00000 0.00000 -0.00002 -0.00002 2.46241 Y10 4.27574 0.00000 0.00000 -0.00004 -0.00004 4.27570 Z10 0.06297 0.00000 0.00000 -0.00042 -0.00041 0.06256 X11 -2.61005 0.00000 0.00000 -0.00020 -0.00020 -2.61025 Y11 6.66621 0.00000 0.00000 0.00008 0.00008 6.66630 Z11 -1.44150 0.00000 0.00000 0.00031 0.00029 -1.44120 X12 -5.82774 0.00000 0.00000 -0.00018 -0.00018 -5.82791 Y12 3.19187 0.00000 0.00000 0.00009 0.00010 3.19197 Z12 -0.94471 0.00000 0.00000 0.00052 0.00050 -0.94421 X13 -3.26538 0.00000 0.00000 -0.00011 -0.00011 -3.26548 Y13 4.16449 0.00000 0.00000 0.00005 0.00005 4.16454 Z13 -0.16555 0.00000 0.00000 0.00026 0.00025 -0.16531 X14 7.29495 0.00000 0.00000 0.00018 0.00018 7.29514 Y14 -1.84297 0.00000 0.00000 0.00000 0.00000 -1.84297 Z14 -0.82462 0.00001 0.00000 0.00009 0.00011 -0.82450 X15 8.50400 0.00000 0.00000 -0.00009 -0.00008 8.50392 Y15 -3.21396 0.00001 0.00000 -0.00021 -0.00022 -3.21417 Z15 -3.04562 0.00001 0.00000 0.00011 0.00013 -3.04548 X16 8.84444 0.00000 0.00000 0.00047 0.00046 8.84490 Y16 -2.01186 0.00000 0.00000 0.00022 0.00022 -2.01164 Z16 1.57363 0.00000 0.00000 -0.00012 -0.00009 1.57354 X17 -0.71648 0.00000 0.00000 0.00061 0.00060 -0.71589 Y17 2.62383 0.00001 0.00000 0.00033 0.00033 2.62416 Z17 4.91683 -0.00001 0.00000 -0.00003 -0.00004 4.91678 X18 0.34786 -0.00001 0.00000 0.00026 0.00025 0.34811 Y18 5.61404 -0.00001 0.00000 0.00025 0.00025 5.61429 Z18 3.75612 0.00000 0.00000 -0.00043 -0.00044 3.75568 X19 1.41749 0.00000 0.00000 0.00032 0.00033 1.41782 Y19 -1.82712 0.00000 0.00000 -0.00041 -0.00041 -1.82753 Z19 -1.93385 0.00000 0.00000 0.00009 0.00009 -1.93376 X20 4.47295 0.00000 0.00000 0.00008 0.00010 4.47304 Y20 0.31692 0.00000 0.00000 -0.00041 -0.00041 0.31650 Z20 -4.45357 0.00001 0.00000 -0.00003 -0.00002 -4.45359 X21 4.88546 0.00000 0.00000 -0.00017 -0.00016 4.88530 Y21 4.92875 0.00000 0.00000 -0.00027 -0.00027 4.92848 Z21 -2.80603 0.00000 0.00000 -0.00057 -0.00056 -2.80659 X22 1.88975 0.00000 0.00000 -0.00013 -0.00011 1.88963 Y22 3.76407 0.00000 0.00000 -0.00052 -0.00052 3.76354 Z22 -3.76249 0.00000 0.00000 -0.00029 -0.00029 -3.76278 X23 -2.53335 0.00000 0.00000 -0.00054 -0.00052 -2.53387 Y23 6.40971 0.00000 0.00000 0.00019 0.00019 6.40990 Z23 -3.48809 0.00000 0.00000 0.00030 0.00028 -3.48781 X24 -0.78800 0.00000 0.00000 -0.00007 -0.00006 -0.78806 Y24 7.37393 0.00000 0.00000 -0.00009 -0.00009 7.37384 Z24 -0.79446 0.00000 0.00000 0.00007 0.00006 -0.79440 X25 -4.07050 0.00000 0.00000 -0.00006 -0.00005 -4.07056 Y25 8.05618 0.00000 0.00000 0.00013 0.00013 8.05632 Z25 -1.00401 0.00000 0.00000 0.00062 0.00060 -1.00340 X26 -5.87335 0.00000 0.00000 -0.00068 -0.00067 -5.87402 Y26 2.85068 0.00000 0.00000 0.00090 0.00090 2.85158 Z26 -2.97715 0.00001 0.00000 0.00042 0.00039 -2.97676 X27 -7.26995 0.00001 0.00000 -0.00016 -0.00016 -7.27011 Y27 4.58965 0.00000 0.00000 -0.00022 -0.00021 4.58943 Z27 -0.47455 0.00000 0.00000 0.00143 0.00140 -0.47315 X28 -6.22911 0.00000 0.00000 0.00024 0.00024 -6.22887 Y28 1.43810 0.00000 0.00000 -0.00034 -0.00034 1.43776 Z28 0.04712 -0.00001 0.00000 -0.00010 -0.00013 0.04700 X29 8.64862 0.00000 0.00000 -0.00007 -0.00007 8.64856 Y29 -5.22967 0.00000 0.00000 -0.00017 -0.00018 -5.22985 Z29 -2.62992 0.00000 0.00000 0.00029 0.00031 -2.62961 X30 10.39698 -0.00001 0.00000 -0.00014 -0.00013 10.39685 Y30 -2.46863 0.00000 0.00000 -0.00028 -0.00028 -2.46892 Z30 -3.38998 0.00001 0.00000 -0.00016 -0.00013 -3.39011 X31 7.36880 0.00000 0.00000 -0.00027 -0.00025 7.36855 Y31 -2.98027 0.00000 0.00000 -0.00035 -0.00035 -2.98062 Z31 -4.75245 0.00001 0.00000 0.00023 0.00024 -4.75220 X32 9.15405 0.00000 0.00000 0.00030 0.00029 9.15434 Y32 -3.99082 0.00000 0.00000 0.00028 0.00027 -3.99055 Z32 2.06866 0.00000 0.00000 0.00017 0.00020 2.06885 X33 7.82073 0.00000 0.00000 0.00080 0.00079 7.82151 Y33 -1.07399 0.00000 0.00000 0.00059 0.00059 -1.07341 Z33 3.09286 0.00000 0.00000 -0.00015 -0.00013 3.09273 X34 10.67847 -0.00001 0.00000 0.00052 0.00052 10.67898 Y34 -1.10807 0.00000 0.00000 -0.00005 -0.00006 -1.10812 Z34 1.29286 0.00000 0.00000 -0.00051 -0.00048 1.29238 X35 3.56062 -0.00001 0.00000 -0.00012 -0.00013 3.56049 Y35 0.48675 0.00000 0.00000 0.00001 0.00001 0.48676 Z35 3.51795 -0.00001 0.00000 -0.00006 -0.00005 3.51790 X36 -2.99088 0.00000 0.00000 -0.00029 -0.00030 -2.99117 Y36 -3.99446 0.00000 0.00000 0.00025 0.00026 -3.99420 Z36 2.65416 -0.00001 0.00000 0.00007 0.00006 2.65422 X37 -0.58532 -0.00001 0.00000 -0.00038 -0.00039 -0.58571 Y37 -4.86738 0.00000 0.00000 0.00006 0.00006 -4.86732 Z37 2.29345 0.00000 0.00000 0.00014 0.00013 2.29358 X38 1.99937 0.00001 0.00000 -0.00001 -0.00001 1.99936 Y38 0.14973 0.00000 0.00000 0.00003 0.00003 0.14976 Z38 1.57012 0.00000 0.00000 -0.00010 -0.00010 1.57002 X39 0.85960 -0.00001 0.00000 -0.00015 -0.00016 0.85944 Y39 -1.61940 -0.00001 0.00000 0.00005 0.00005 -1.61935 Z39 3.25590 0.00000 0.00000 -0.00011 -0.00011 3.25579 X40 0.16058 -0.00001 0.00000 -0.00055 -0.00055 0.16003 Y40 -5.24820 0.00000 0.00000 -0.00025 -0.00025 -5.24845 Z40 0.42597 0.00000 0.00000 0.00015 0.00015 0.42612 X41 -3.65476 0.00000 0.00000 -0.00031 -0.00033 -3.65509 Y41 -3.84772 0.00000 0.00000 0.00045 0.00046 -3.84726 Z41 4.59025 -0.00001 0.00000 0.00002 0.00000 4.59024 X42 -4.85236 -0.00001 0.00000 -0.00018 -0.00018 -4.85254 Y42 -3.43564 0.00000 0.00000 0.00013 0.00014 -3.43550 Z42 0.71552 -0.00001 0.00000 -0.00002 -0.00004 0.71548 X43 -7.36428 0.00000 0.00000 -0.00027 -0.00027 -7.36455 Y43 -3.06505 0.00000 0.00000 -0.00030 -0.00029 -3.06535 Z43 1.47357 -0.00002 0.00000 -0.00026 -0.00029 1.47328 X44 -4.28921 -0.00001 0.00000 0.00009 0.00010 -4.28912 Y44 -3.40519 0.00000 0.00000 0.00046 0.00046 -3.40473 Z44 -1.87392 0.00000 0.00000 0.00009 0.00007 -1.87385 X45 -9.26357 0.00001 0.00000 -0.00010 -0.00010 -9.26367 Y45 -2.71418 0.00000 0.00000 -0.00047 -0.00046 -2.71464 Z45 -0.29956 -0.00001 0.00000 -0.00043 -0.00047 -0.30003 X46 -7.82104 0.00000 0.00000 -0.00047 -0.00048 -7.82152 Y46 -3.07672 0.00000 0.00000 -0.00056 -0.00055 -3.07727 Z46 3.47177 -0.00001 0.00000 -0.00034 -0.00037 3.47140 X47 -6.18192 0.00000 0.00000 0.00027 0.00028 -6.18164 Y47 -3.02610 0.00000 0.00000 0.00033 0.00033 -3.02577 Z47 -3.63851 0.00000 0.00000 -0.00007 -0.00009 -3.63860 X48 -2.36731 -0.00001 0.00000 0.00020 0.00020 -2.36710 Y48 -3.68484 0.00000 0.00000 0.00092 0.00092 -3.68392 Z48 -2.51857 0.00001 0.00000 0.00034 0.00032 -2.51825 X49 -8.67479 0.00001 0.00000 0.00017 0.00018 -8.67461 Y49 -2.69057 0.00000 0.00000 -0.00015 -0.00014 -2.69071 Z49 -2.85956 0.00000 0.00000 -0.00033 -0.00036 -2.85992 X50 -11.19798 0.00001 0.00000 -0.00018 -0.00018 -11.19816 Y50 -2.44790 0.00000 0.00000 -0.00086 -0.00085 -2.44875 Z50 0.31609 -0.00001 0.00000 -0.00065 -0.00069 0.31539 X51 -5.71949 0.00000 0.00000 0.00049 0.00051 -5.71899 Y51 -2.99534 0.00000 0.00000 0.00063 0.00064 -2.99470 Z51 -5.63293 0.00001 0.00000 0.00002 0.00000 -5.63293 X52 -10.15126 0.00001 0.00000 0.00031 0.00032 -10.15094 Y52 -2.40622 0.00000 0.00000 -0.00026 -0.00025 -2.40647 Z52 -4.24999 0.00000 0.00000 -0.00045 -0.00049 -4.25049 X53 0.41407 -0.00001 0.00000 -0.00040 -0.00042 0.41365 Y53 -5.74221 0.00000 0.00000 0.00018 0.00019 -5.74203 Z53 3.84231 -0.00001 0.00000 0.00018 0.00017 3.84248 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-2.156439D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355136 2.057650 1.733469 2 8 0 -1.685039 2.320835 1.315839 3 6 0 0.302497 1.384482 0.524336 4 8 0 -0.742169 1.199643 -0.381387 5 6 0 1.587423 -0.544472 -0.464538 6 8 0 2.551955 -1.536599 -0.214655 7 6 0 2.345675 0.481871 -1.308382 8 8 0 3.642374 0.393064 -0.742962 9 6 0 1.794130 1.893247 -1.252422 10 8 0 1.301489 2.263071 0.025922 11 6 0 -1.383532 3.524085 -0.773865 12 6 0 -3.085228 1.685455 -0.504979 13 6 0 -1.729516 2.202177 -0.094457 14 6 0 3.860452 -0.974887 -0.433882 15 6 0 4.500504 -1.703734 -1.606971 16 6 0 4.680603 -1.059823 0.835393 17 1 0 -0.379937 1.396099 2.597414 18 1 0 0.182357 2.976811 1.978147 19 1 0 0.750158 -0.970038 -1.020508 20 1 0 2.366260 0.161212 -2.357649 21 1 0 2.583333 2.604540 -1.493524 22 1 0 0.998344 1.985765 -1.997529 23 1 0 -1.342998 3.384961 -1.856449 24 1 0 -0.419505 3.900190 -0.432764 25 1 0 -2.156740 4.259933 -0.544578 26 1 0 -3.109398 1.501507 -1.579926 27 1 0 -3.848787 2.425494 -0.258422 28 1 0 -3.297060 0.758942 0.022818 29 1 0 4.577640 -2.769665 -1.383648 30 1 0 5.501990 -1.309360 -1.790565 31 1 0 3.899607 -1.583242 -2.510500 32 1 0 4.845044 -2.106124 1.100624 33 1 0 4.138704 -0.561288 1.637830 34 1 0 5.650851 -0.581497 0.685193 35 8 0 1.883933 0.264106 1.860452 36 6 0 -1.581738 -2.110554 1.411243 37 6 0 -0.308543 -2.572394 1.221664 38 6 0 1.057731 0.082067 0.830370 39 8 0 0.455205 -0.851629 1.725462 40 1 0 0.086160 -2.776810 0.234030 41 1 0 -1.932968 -2.029869 2.435568 42 6 0 -2.567076 -1.818606 0.384550 43 6 0 -3.896382 -1.621959 0.785234 44 6 0 -2.269243 -1.806649 -0.985804 45 6 0 -4.901658 -1.439783 -0.153524 46 1 0 -4.137960 -1.624934 1.842682 47 6 0 -3.271041 -1.609525 -1.920087 48 1 0 -1.252174 -1.955152 -1.326591 49 6 0 -4.590257 -1.431389 -1.508287 50 1 0 -5.925342 -1.298404 0.171941 51 1 0 -3.026470 -1.596437 -2.975564 52 1 0 -5.371740 -1.283656 -2.244448 53 1 0 0.220658 -3.032466 2.042675 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3133489 0.1541861 0.1294893 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31870 -19.27026 -19.26426 -19.26052 -19.25857 Alpha occ. eigenvalues -- -19.25682 -19.25412 -10.39747 -10.39528 -10.39399 Alpha occ. eigenvalues -- -10.39322 -10.34803 -10.34763 -10.33856 -10.33303 Alpha occ. eigenvalues -- -10.33283 -10.32565 -10.31571 -10.30516 -10.30455 Alpha occ. eigenvalues -- -10.30248 -10.29961 -10.29916 -10.27211 -10.27043 Alpha occ. eigenvalues -- -10.26954 -10.26727 -1.22877 -1.21118 -1.19543 Alpha occ. eigenvalues -- -1.15673 -1.10966 -1.10483 -1.02588 -0.98354 Alpha occ. eigenvalues -- -0.92348 -0.91625 -0.91143 -0.86456 -0.85186 Alpha occ. eigenvalues -- -0.84775 -0.83851 -0.80391 -0.79827 -0.79138 Alpha occ. eigenvalues -- -0.74703 -0.73859 -0.73027 -0.71571 -0.68786 Alpha occ. eigenvalues -- -0.68154 -0.67386 -0.66480 -0.62782 -0.62539 Alpha occ. eigenvalues -- -0.61673 -0.61203 -0.59023 -0.58564 -0.58181 Alpha occ. eigenvalues -- -0.56488 -0.56327 -0.55698 -0.55312 -0.54672 Alpha occ. eigenvalues -- -0.54276 -0.53752 -0.53499 -0.52224 -0.51941 Alpha occ. eigenvalues -- -0.51539 -0.50314 -0.50158 -0.49152 -0.48580 Alpha occ. eigenvalues -- -0.48235 -0.47818 -0.47739 -0.47262 -0.47085 Alpha occ. eigenvalues -- -0.46427 -0.45810 -0.45545 -0.45002 -0.44514 Alpha occ. eigenvalues -- -0.44189 -0.43920 -0.43655 -0.43527 -0.42857 Alpha occ. eigenvalues -- -0.41879 -0.41201 -0.38831 -0.38457 -0.37163 Alpha occ. eigenvalues -- -0.36865 -0.35222 -0.34801 -0.34706 -0.33311 Alpha occ. eigenvalues -- -0.29912 Alpha virt. eigenvalues -- -0.06773 0.03188 0.04747 0.10492 0.11287 Alpha virt. eigenvalues -- 0.12292 0.13013 0.13300 0.14409 0.14854 Alpha virt. eigenvalues -- 0.15535 0.16181 0.16546 0.16744 0.17006 Alpha virt. eigenvalues -- 0.17586 0.17811 0.18537 0.18783 0.19096 Alpha virt. eigenvalues -- 0.19756 0.20485 0.20576 0.21081 0.21233 Alpha virt. eigenvalues -- 0.21825 0.22446 0.22550 0.22818 0.23113 Alpha virt. eigenvalues -- 0.23530 0.23870 0.24334 0.24803 0.25387 Alpha virt. eigenvalues -- 0.25589 0.26479 0.27550 0.28481 0.28669 Alpha virt. eigenvalues -- 0.29616 0.30224 0.30472 0.31285 0.31412 Alpha virt. eigenvalues -- 0.31621 0.32263 0.33470 0.33848 0.34183 Alpha virt. eigenvalues -- 0.35205 0.35558 0.35884 0.36210 0.36728 Alpha virt. eigenvalues -- 0.37435 0.38035 0.38839 0.39201 0.40141 Alpha virt. eigenvalues -- 0.40627 0.41512 0.41729 0.43403 0.43583 Alpha virt. eigenvalues -- 0.44018 0.44671 0.46128 0.46878 0.47738 Alpha virt. eigenvalues -- 0.48293 0.48484 0.49008 0.49040 0.49356 Alpha virt. eigenvalues -- 0.50447 0.51133 0.51201 0.51575 0.52346 Alpha virt. eigenvalues -- 0.52645 0.52715 0.54359 0.54534 0.55086 Alpha virt. eigenvalues -- 0.56167 0.56437 0.56630 0.57191 0.57511 Alpha virt. eigenvalues -- 0.57710 0.58736 0.59014 0.59533 0.60130 Alpha virt. eigenvalues -- 0.60375 0.61098 0.62289 0.62714 0.62893 Alpha virt. eigenvalues -- 0.63247 0.63720 0.64902 0.65143 0.65386 Alpha virt. eigenvalues -- 0.65520 0.66001 0.66201 0.66487 0.67093 Alpha virt. eigenvalues -- 0.67314 0.67691 0.68150 0.68339 0.69046 Alpha virt. eigenvalues -- 0.69215 0.69413 0.69982 0.70707 0.70790 Alpha virt. eigenvalues -- 0.70885 0.71513 0.72011 0.72228 0.72623 Alpha virt. eigenvalues -- 0.73024 0.73553 0.74446 0.74968 0.76170 Alpha virt. eigenvalues -- 0.76624 0.76803 0.77337 0.78920 0.79147 Alpha virt. eigenvalues -- 0.80897 0.81233 0.81985 0.82432 0.83240 Alpha virt. eigenvalues -- 0.83787 0.84760 0.86261 0.86803 0.87819 Alpha virt. eigenvalues -- 0.89258 0.89402 0.89922 0.91023 0.91405 Alpha virt. eigenvalues -- 0.92535 0.93362 0.94422 0.94974 0.96535 Alpha virt. eigenvalues -- 0.96792 0.97288 0.98267 0.98773 1.00087 Alpha virt. eigenvalues -- 1.01215 1.01843 1.02504 1.03132 1.03889 Alpha virt. eigenvalues -- 1.05261 1.06522 1.07411 1.07745 1.08636 Alpha virt. eigenvalues -- 1.10252 1.11167 1.11671 1.12222 1.12759 Alpha virt. eigenvalues -- 1.13174 1.14029 1.16276 1.17094 1.18497 Alpha virt. eigenvalues -- 1.18759 1.19958 1.20371 1.20841 1.21924 Alpha virt. eigenvalues -- 1.22299 1.23291 1.24328 1.25691 1.26106 Alpha virt. eigenvalues -- 1.26830 1.28936 1.30168 1.30353 1.31792 Alpha virt. eigenvalues -- 1.32589 1.33905 1.34280 1.35702 1.37203 Alpha virt. eigenvalues -- 1.38007 1.38926 1.42767 1.43142 1.44664 Alpha virt. eigenvalues -- 1.45603 1.45936 1.47098 1.47602 1.47843 Alpha virt. eigenvalues -- 1.48613 1.49596 1.50414 1.50726 1.51670 Alpha virt. eigenvalues -- 1.52130 1.54254 1.54346 1.54590 1.54942 Alpha virt. eigenvalues -- 1.55106 1.56192 1.56432 1.57271 1.57503 Alpha virt. eigenvalues -- 1.57810 1.58781 1.59224 1.59961 1.61050 Alpha virt. eigenvalues -- 1.62076 1.62362 1.62445 1.62836 1.63468 Alpha virt. eigenvalues -- 1.63992 1.64389 1.65142 1.65744 1.66009 Alpha virt. eigenvalues -- 1.66234 1.66791 1.67060 1.67663 1.67707 Alpha virt. eigenvalues -- 1.68631 1.69719 1.69969 1.70903 1.71150 Alpha virt. eigenvalues -- 1.72122 1.72267 1.72715 1.73347 1.73928 Alpha virt. eigenvalues -- 1.74810 1.75725 1.76592 1.76960 1.77340 Alpha virt. eigenvalues -- 1.78064 1.78350 1.79029 1.80160 1.80823 Alpha virt. eigenvalues -- 1.82143 1.82277 1.83005 1.83194 1.83841 Alpha virt. eigenvalues -- 1.85022 1.85852 1.86105 1.86647 1.86875 Alpha virt. eigenvalues -- 1.87486 1.89118 1.90342 1.91141 1.91993 Alpha virt. eigenvalues -- 1.92259 1.93030 1.93313 1.94502 1.95421 Alpha virt. eigenvalues -- 1.96138 1.96904 1.97258 1.98421 1.99249 Alpha virt. eigenvalues -- 1.99473 1.99751 1.99985 2.00438 2.01128 Alpha virt. eigenvalues -- 2.01709 2.02151 2.02980 2.03181 2.03790 Alpha virt. eigenvalues -- 2.05000 2.06077 2.06554 2.06714 2.08312 Alpha virt. eigenvalues -- 2.09359 2.10549 2.11684 2.12982 2.13637 Alpha virt. eigenvalues -- 2.15958 2.16150 2.17645 2.19491 2.20551 Alpha virt. eigenvalues -- 2.21318 2.22650 2.24087 2.24876 2.25383 Alpha virt. eigenvalues -- 2.26251 2.27073 2.27493 2.28019 2.29920 Alpha virt. eigenvalues -- 2.31567 2.32806 2.34279 2.35201 2.36164 Alpha virt. eigenvalues -- 2.36826 2.37522 2.38721 2.39456 2.40284 Alpha virt. eigenvalues -- 2.41129 2.41474 2.42046 2.42573 2.44609 Alpha virt. eigenvalues -- 2.45389 2.45531 2.45934 2.49008 2.49300 Alpha virt. eigenvalues -- 2.51035 2.51541 2.52268 2.53187 2.53570 Alpha virt. eigenvalues -- 2.54243 2.56356 2.56670 2.57452 2.59563 Alpha virt. eigenvalues -- 2.60171 2.60910 2.61475 2.61776 2.62376 Alpha virt. eigenvalues -- 2.63442 2.64258 2.64829 2.64956 2.65208 Alpha virt. eigenvalues -- 2.65857 2.67083 2.67946 2.69571 2.69697 Alpha virt. eigenvalues -- 2.70295 2.70719 2.70897 2.71793 2.72853 Alpha virt. eigenvalues -- 2.73765 2.74226 2.74354 2.75874 2.76574 Alpha virt. eigenvalues -- 2.77684 2.78263 2.78990 2.79246 2.80933 Alpha virt. eigenvalues -- 2.82055 2.83049 2.83830 2.86117 2.87133 Alpha virt. eigenvalues -- 2.87930 2.88468 2.89374 2.89663 2.90977 Alpha virt. eigenvalues -- 2.91696 2.93196 2.93904 2.94309 2.95015 Alpha virt. eigenvalues -- 2.96203 2.96508 2.98914 2.99716 2.99944 Alpha virt. eigenvalues -- 3.00270 3.01347 3.01756 3.03352 3.04283 Alpha virt. eigenvalues -- 3.05420 3.06330 3.07297 3.08589 3.08970 Alpha virt. eigenvalues -- 3.10252 3.11738 3.13292 3.15167 3.16460 Alpha virt. eigenvalues -- 3.17062 3.18964 3.19464 3.20422 3.20658 Alpha virt. eigenvalues -- 3.22196 3.22974 3.25018 3.26040 3.27076 Alpha virt. eigenvalues -- 3.28335 3.29241 3.31131 3.31671 3.32269 Alpha virt. eigenvalues -- 3.33594 3.35180 3.35369 3.37778 3.37962 Alpha virt. eigenvalues -- 3.40607 3.41214 3.43718 3.45151 3.45765 Alpha virt. eigenvalues -- 3.46401 3.49492 3.50750 3.52593 3.53750 Alpha virt. eigenvalues -- 3.55637 3.59833 3.61714 3.62524 3.63993 Alpha virt. eigenvalues -- 3.70541 3.74849 3.75490 3.85248 3.87386 Alpha virt. eigenvalues -- 3.87766 3.88478 3.89044 3.91160 3.92063 Alpha virt. eigenvalues -- 3.92946 3.93353 3.94265 3.97002 3.98771 Alpha virt. eigenvalues -- 4.00366 4.05306 4.06690 4.09417 4.09864 Alpha virt. eigenvalues -- 4.11493 4.13046 4.13321 4.18995 4.21948 Alpha virt. eigenvalues -- 4.22762 4.23437 4.24299 4.26842 4.27204 Alpha virt. eigenvalues -- 4.30257 4.34052 4.38368 4.38706 4.43052 Alpha virt. eigenvalues -- 4.44761 4.54021 4.92816 5.02067 5.11524 Alpha virt. eigenvalues -- 5.14227 5.15297 5.16157 5.17435 5.22750 Alpha virt. eigenvalues -- 5.23812 5.27316 5.33208 5.40951 5.41501 Alpha virt. eigenvalues -- 5.44426 5.49948 5.52954 5.65026 5.69422 Alpha virt. eigenvalues -- 5.79068 5.84336 5.92225 5.97831 23.66051 Alpha virt. eigenvalues -- 23.74448 23.80340 23.81067 23.85022 23.93287 Alpha virt. eigenvalues -- 23.95868 23.97922 24.00509 24.03405 24.04467 Alpha virt. eigenvalues -- 24.05906 24.06249 24.07342 24.08665 24.10015 Alpha virt. eigenvalues -- 24.18666 24.23478 24.24942 24.32183 49.98170 Alpha virt. eigenvalues -- 50.05416 50.07241 50.07530 50.11271 50.13285 Alpha virt. eigenvalues -- 50.14462 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.074159 2 O -0.387535 3 C 0.069956 4 O -0.361281 5 C -0.032899 6 O -0.386585 7 C -0.030833 8 O -0.380085 9 C 0.017835 10 O -0.376996 11 C -0.256305 12 C -0.267029 13 C 0.135318 14 C 0.144394 15 C -0.241294 16 C -0.265461 17 H 0.140139 18 H 0.135137 19 H 0.169820 20 H 0.152085 21 H 0.145093 22 H 0.145791 23 H 0.132256 24 H 0.131258 25 H 0.129853 26 H 0.133277 27 H 0.131299 28 H 0.129945 29 H 0.128680 30 H 0.126393 31 H 0.120469 32 H 0.122810 33 H 0.128896 34 H 0.124493 35 O -0.381854 36 C -0.049568 37 C -0.171306 38 C 0.453405 39 O -0.312156 40 H 0.171244 41 H 0.154286 42 C -0.065563 43 C -0.115370 44 C -0.082021 45 C -0.112695 46 H 0.133902 47 C -0.121075 48 H 0.132267 49 C -0.103323 50 H 0.136686 51 H 0.134559 52 H 0.137769 53 H 0.177758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349435 2 O -0.387535 3 C 0.069956 4 O -0.361281 5 C 0.136921 6 O -0.386585 7 C 0.121252 8 O -0.380085 9 C 0.308720 10 O -0.376996 11 C 0.137062 12 C 0.127492 13 C 0.135318 14 C 0.144394 15 C 0.134249 16 C 0.110737 35 O -0.381854 36 C 0.104718 37 C 0.177696 38 C 0.453405 39 O -0.312156 42 C -0.065563 43 C 0.018532 44 C 0.050246 45 C 0.023991 47 C 0.013484 49 C 0.034446 APT charges: 1 1 C 0.473768 2 O -0.937232 3 C 0.906227 4 O -1.033003 5 C 0.503160 6 O -1.073883 7 C 0.550047 8 O -1.054965 9 C 0.603852 10 O -1.036980 11 C -0.100793 12 C -0.053061 13 C 1.202173 14 C 1.277073 15 C -0.072156 16 C -0.086526 17 H 0.014269 18 H -0.031779 19 H -0.011253 20 H -0.089556 21 H -0.012545 22 H -0.021713 23 H 0.002371 24 H 0.037073 25 H -0.001269 26 H 0.018233 27 H 0.008285 28 H 0.017097 29 H 0.000159 30 H -0.011898 31 H -0.003965 32 H -0.003421 33 H 0.080748 34 H -0.010331 35 O -1.629217 36 C 0.701793 37 C -0.802752 38 C 0.464332 39 O 1.185482 40 H 0.102981 41 H 0.033815 42 C -0.310307 43 C 0.048799 44 C -0.001714 45 C -0.088273 46 H 0.062405 47 C -0.152527 48 H 0.064636 49 C -0.012506 50 H 0.042512 51 H 0.050153 52 H 0.047949 53 H 0.144236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.456257 2 O -0.937232 3 C 0.906227 4 O -1.033003 5 C 0.491907 6 O -1.073883 7 C 0.460491 8 O -1.054965 9 C 0.569594 10 O -1.036980 11 C -0.062619 12 C -0.009446 13 C 1.202173 14 C 1.277073 15 C -0.087860 16 C -0.019530 35 O -1.629217 36 C 0.735607 37 C -0.555535 38 C 0.464332 39 O 1.185482 42 C -0.310307 43 C 0.111203 44 C 0.062921 45 C -0.045761 47 C -0.102374 49 C 0.035443 Electronic spatial extent (au): = 9059.6635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5424 Y= -3.1721 Z= -5.6064 Tot= 8.4977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.2288 YY= -156.0715 ZZ= -151.7282 XY= -0.5949 XZ= -6.0006 YZ= -7.2185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7807 YY= -5.0620 ZZ= -0.7187 XY= -0.5949 XZ= -6.0006 YZ= -7.2185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -59.9003 YYY= 23.8109 ZZZ= -15.2060 XYY= 18.9623 XXY= -30.4035 XXZ= -30.5217 XZZ= -16.8252 YZZ= -9.4357 YYZ= 2.1371 XYZ= 10.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6764.7323 YYYY= -3118.0435 ZZZZ= -1391.9389 XXXY= -68.7385 XXXZ= 16.6369 YYYX= -115.8081 YYYZ= -66.9702 ZZZX= -22.0564 ZZZY= -14.4986 XXYY= -1797.8018 XXZZ= -1416.4043 YYZZ= -723.5163 XXYZ= -29.6749 YYXZ= -4.9233 ZZXY= 44.8130 N-N= 2.864260058074D+03 E-N=-8.779444429674D+03 KE= 1.299479766624D+03 Exact polarizability: 501.659 52.672 293.515 47.267 3.328 313.957 Approx polarizability: 386.573 47.180 254.537 38.017 8.965 273.785 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -584.3109 -3.6720 -0.0005 0.0005 0.0007 6.8441 Low frequencies --- 8.9423 35.3418 43.4687 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 373.4253809 160.4079254 49.5696516 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 -- -584.3107 35.2949 43.4305 Red. masses -- 12.6717 4.7040 4.0839 Frc consts -- 2.5490 0.0035 0.0045 IR Inten -- 3206.3350 0.1191 0.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 -0.07 -0.03 -0.08 0.00 0.01 2 8 0.00 0.00 0.00 -0.03 -0.03 -0.07 -0.07 -0.05 -0.04 3 6 -0.01 0.05 -0.03 0.00 -0.03 -0.02 0.00 0.04 0.03 4 8 0.01 0.01 0.00 0.03 -0.01 -0.06 0.05 0.06 -0.04 5 6 0.00 0.00 -0.04 0.05 0.01 -0.03 -0.04 0.06 -0.01 6 8 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.09 0.00 -0.06 7 6 0.01 0.01 -0.02 0.07 0.04 0.02 0.00 0.07 0.04 8 8 -0.01 0.00 0.01 0.05 0.05 0.07 0.00 -0.02 0.04 9 6 0.01 0.01 -0.01 0.05 0.03 0.04 0.07 0.10 0.11 10 8 0.02 0.00 0.00 0.00 -0.01 0.04 0.02 0.05 0.10 11 6 0.00 0.00 0.00 0.05 0.00 -0.05 0.03 0.06 0.04 12 6 0.00 0.00 0.00 0.03 0.00 -0.13 0.06 0.01 -0.17 13 6 -0.01 0.01 0.00 0.02 -0.01 -0.08 0.01 0.02 -0.05 14 6 0.00 0.00 0.00 0.06 0.04 0.05 -0.06 -0.05 -0.05 15 6 0.00 0.00 0.00 0.12 0.08 0.05 -0.12 -0.01 -0.10 16 6 0.00 0.00 0.00 0.01 0.02 0.08 -0.05 -0.17 -0.06 17 1 0.00 0.01 0.00 -0.10 -0.10 -0.05 -0.09 -0.01 0.00 18 1 0.00 0.01 0.00 -0.05 -0.08 0.04 -0.13 0.02 0.04 19 1 -0.01 0.00 -0.01 0.07 0.01 -0.07 -0.06 0.12 -0.02 20 1 0.02 0.01 -0.02 0.11 0.07 0.02 -0.01 0.12 0.03 21 1 0.00 0.01 -0.01 0.05 0.05 0.09 0.12 0.07 0.19 22 1 0.00 0.01 0.00 0.07 0.04 0.02 0.11 0.18 0.08 23 1 0.00 0.00 0.00 0.08 0.01 -0.05 0.10 0.12 0.03 24 1 0.00 0.01 0.00 0.04 -0.01 -0.01 0.01 0.06 0.11 25 1 0.00 0.00 0.00 0.04 -0.01 -0.06 0.01 0.04 0.03 26 1 0.00 0.00 0.00 0.08 -0.01 -0.13 0.14 0.05 -0.18 27 1 0.00 0.00 0.00 0.03 0.01 -0.17 0.02 -0.02 -0.20 28 1 0.00 -0.01 -0.02 0.00 0.01 -0.13 0.04 -0.02 -0.23 29 1 -0.01 0.00 0.01 0.13 0.08 0.03 -0.17 -0.03 -0.16 30 1 -0.01 0.00 0.01 0.12 0.11 0.11 -0.10 -0.05 -0.09 31 1 0.00 0.00 0.00 0.16 0.10 0.03 -0.12 0.07 -0.08 32 1 -0.01 0.00 0.00 0.01 0.02 0.06 -0.10 -0.19 -0.13 33 1 0.05 0.00 0.03 -0.03 0.00 0.07 -0.02 -0.20 -0.02 34 1 0.00 -0.01 -0.01 0.01 0.04 0.13 -0.03 -0.20 -0.04 35 8 -0.17 -0.18 0.10 -0.03 -0.04 0.00 0.01 0.03 0.00 36 6 0.03 -0.12 0.02 0.02 -0.06 -0.06 0.03 0.02 0.03 37 6 -0.28 -0.42 -0.05 0.01 -0.05 -0.15 0.04 0.02 0.05 38 6 -0.10 0.05 -0.17 0.00 -0.03 -0.03 -0.01 0.03 0.02 39 8 0.48 0.46 0.16 -0.01 -0.06 -0.07 0.01 0.03 0.02 40 1 -0.15 -0.24 -0.04 -0.04 0.00 -0.18 0.05 0.01 0.05 41 1 0.04 0.00 0.01 0.08 -0.11 -0.04 0.03 0.04 0.03 42 6 -0.02 -0.01 -0.02 -0.03 -0.01 0.01 0.03 -0.01 0.03 43 6 0.01 -0.01 -0.02 0.00 0.03 0.10 0.04 0.04 0.02 44 6 -0.02 0.01 0.01 -0.13 -0.01 -0.01 0.03 -0.10 0.02 45 6 0.00 0.01 -0.02 -0.06 0.05 0.17 0.04 0.00 0.02 46 1 0.00 -0.02 -0.02 0.07 0.03 0.12 0.05 0.11 0.02 47 6 -0.02 0.00 0.00 -0.19 0.01 0.06 0.02 -0.14 0.02 48 1 -0.02 0.00 0.01 -0.15 -0.03 -0.08 0.02 -0.15 0.02 49 6 -0.02 0.01 -0.01 -0.16 0.04 0.15 0.03 -0.09 0.01 50 1 -0.01 0.01 -0.01 -0.04 0.08 0.25 0.04 0.05 0.02 51 1 -0.01 0.00 0.00 -0.26 0.00 0.04 0.02 -0.22 0.01 52 1 -0.02 0.00 -0.02 -0.21 0.06 0.21 0.03 -0.13 0.01 53 1 0.10 0.18 0.04 0.06 -0.09 -0.20 0.04 0.04 0.06 4 5 6 A A A Frequencies -- 64.1668 67.4879 75.3959 Red. masses -- 4.8558 4.3311 4.7190 Frc consts -- 0.0118 0.0116 0.0158 IR Inten -- 1.1918 3.0023 4.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 -0.03 -0.03 -0.08 0.02 0.02 0.03 0.04 2 8 0.03 -0.13 0.08 -0.03 -0.11 0.00 0.07 0.18 -0.04 3 6 0.07 0.06 -0.05 0.00 -0.06 0.03 0.04 0.02 0.07 4 8 0.05 0.08 -0.03 0.01 -0.06 0.01 0.05 -0.03 0.07 5 6 0.03 0.02 -0.03 0.04 -0.04 0.03 0.02 0.03 0.05 6 8 0.01 0.00 0.00 0.10 0.02 0.03 0.03 0.03 0.02 7 6 0.07 0.00 -0.02 -0.03 -0.01 -0.01 0.01 0.04 0.05 8 8 0.06 -0.02 0.01 -0.01 0.05 -0.07 0.03 0.02 0.01 9 6 0.08 0.01 -0.05 -0.05 -0.02 0.01 0.03 0.05 0.07 10 8 0.08 0.04 -0.06 -0.01 -0.04 0.03 0.03 0.03 0.07 11 6 -0.06 0.08 0.19 0.07 -0.03 0.07 0.04 -0.09 -0.20 12 6 0.02 -0.03 0.05 0.03 0.00 -0.10 0.05 -0.06 0.06 13 6 0.00 0.00 0.08 0.02 -0.05 0.00 0.06 0.00 -0.03 14 6 0.03 -0.02 0.03 0.06 0.06 -0.05 0.02 0.01 -0.04 15 6 0.05 -0.04 0.06 0.04 0.07 -0.06 -0.06 0.03 -0.10 16 6 -0.01 -0.02 0.06 0.13 0.14 -0.09 0.09 -0.04 -0.09 17 1 0.27 0.14 0.03 -0.03 -0.09 0.02 -0.10 0.00 0.02 18 1 0.02 0.16 -0.15 -0.06 -0.07 0.04 0.08 -0.02 0.12 19 1 0.03 0.03 -0.03 0.05 -0.10 0.05 0.01 0.05 0.06 20 1 0.09 -0.01 -0.02 -0.07 -0.02 -0.01 -0.02 0.05 0.04 21 1 0.09 -0.01 -0.06 -0.06 -0.01 -0.01 0.04 0.04 0.09 22 1 0.09 0.00 -0.06 -0.08 -0.02 0.04 0.04 0.07 0.07 23 1 -0.11 0.19 0.18 0.14 0.02 0.07 0.03 -0.22 -0.18 24 1 -0.06 0.07 0.18 0.05 -0.04 0.14 0.05 -0.05 -0.25 25 1 -0.07 0.04 0.30 0.06 -0.04 0.05 0.05 -0.06 -0.28 26 1 0.02 0.05 0.04 0.10 0.03 -0.11 0.02 -0.16 0.08 27 1 -0.01 -0.08 0.11 0.04 0.01 -0.13 0.05 -0.04 0.01 28 1 0.06 -0.08 -0.01 -0.03 -0.01 -0.14 0.07 -0.01 0.15 29 1 0.03 -0.04 0.08 0.10 0.08 -0.04 -0.06 0.03 -0.14 30 1 0.06 -0.06 0.09 0.01 0.11 -0.13 -0.07 0.02 -0.15 31 1 0.08 -0.04 0.04 -0.02 0.02 -0.04 -0.11 0.07 -0.06 32 1 -0.04 -0.02 0.07 0.19 0.15 -0.06 0.10 -0.05 -0.13 33 1 -0.02 0.00 0.04 0.14 0.13 -0.07 0.14 -0.06 -0.05 34 1 0.00 -0.04 0.08 0.10 0.18 -0.15 0.09 -0.04 -0.13 35 8 0.03 0.03 -0.03 0.03 -0.04 0.02 0.04 -0.02 0.08 36 6 -0.07 0.08 -0.03 -0.10 0.10 0.06 -0.08 0.02 -0.02 37 6 -0.06 0.10 -0.01 -0.12 0.02 0.12 -0.06 0.06 -0.01 38 6 0.04 0.05 -0.04 0.02 -0.05 0.03 0.04 0.02 0.07 39 8 -0.01 0.08 -0.04 0.03 -0.04 0.04 0.00 0.01 0.04 40 1 -0.06 0.07 -0.01 -0.12 -0.07 0.14 -0.05 0.07 -0.01 41 1 -0.06 0.11 -0.03 -0.11 0.20 0.05 -0.09 0.00 -0.02 42 6 -0.08 0.00 -0.03 -0.07 0.07 0.02 -0.09 -0.02 -0.02 43 6 -0.09 -0.03 -0.03 -0.07 0.16 -0.02 -0.10 -0.10 -0.03 44 6 -0.10 -0.05 -0.03 -0.04 -0.05 0.03 -0.08 0.02 -0.02 45 6 -0.10 -0.11 -0.03 -0.04 0.12 -0.06 -0.11 -0.14 -0.03 46 1 -0.08 0.00 -0.02 -0.09 0.26 -0.03 -0.11 -0.13 -0.03 47 6 -0.11 -0.13 -0.03 -0.01 -0.09 -0.01 -0.08 -0.02 -0.02 48 1 -0.09 -0.01 -0.03 -0.03 -0.11 0.06 -0.06 0.09 -0.02 49 6 -0.12 -0.16 -0.03 -0.01 -0.01 -0.06 -0.10 -0.10 -0.03 50 1 -0.11 -0.14 -0.02 -0.04 0.19 -0.10 -0.12 -0.21 -0.04 51 1 -0.12 -0.16 -0.04 0.02 -0.19 -0.01 -0.08 0.01 -0.02 52 1 -0.13 -0.22 -0.03 0.01 -0.04 -0.09 -0.10 -0.14 -0.03 53 1 -0.06 0.12 0.00 -0.17 0.03 0.15 -0.07 0.04 -0.02 7 8 9 A A A Frequencies -- 86.9963 99.4443 106.7599 Red. masses -- 4.3884 3.8720 3.9277 Frc consts -- 0.0196 0.0226 0.0264 IR Inten -- 0.8113 1.2811 1.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.04 -0.02 0.06 -0.01 0.00 -0.04 0.02 2 8 0.08 0.16 0.03 -0.05 -0.05 0.00 0.03 0.07 -0.01 3 6 0.01 0.01 0.03 0.00 0.03 0.02 -0.01 -0.02 0.00 4 8 -0.01 0.04 0.05 0.02 0.03 -0.01 0.00 0.05 -0.02 5 6 -0.03 0.00 0.00 0.01 0.00 0.09 -0.03 -0.02 -0.03 6 8 -0.02 0.01 -0.01 0.02 0.04 0.17 -0.01 -0.01 -0.04 7 6 -0.04 0.00 -0.02 -0.03 -0.04 0.00 -0.05 -0.01 -0.04 8 8 -0.03 0.01 -0.03 0.01 -0.04 -0.11 -0.04 0.01 -0.06 9 6 -0.04 -0.01 -0.02 0.00 -0.03 0.00 -0.03 -0.01 0.00 10 8 0.01 0.00 0.00 0.03 0.00 0.01 0.02 -0.04 0.03 11 6 0.04 0.04 -0.04 0.03 0.05 0.07 0.16 0.12 0.04 12 6 0.01 0.08 0.11 0.03 0.02 -0.09 0.04 0.20 -0.08 13 6 0.03 0.08 0.04 0.00 0.01 -0.01 0.06 0.11 -0.02 14 6 -0.02 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 15 6 0.02 0.01 0.04 -0.13 -0.15 0.00 0.05 0.00 0.04 16 6 -0.04 0.07 0.03 0.13 0.12 -0.08 -0.05 0.10 0.02 17 1 -0.01 0.00 0.02 0.03 0.11 0.03 -0.07 -0.09 -0.02 18 1 0.12 -0.02 0.07 -0.07 0.11 -0.07 0.05 -0.09 0.09 19 1 -0.03 -0.01 0.01 0.01 -0.05 0.12 -0.02 -0.04 -0.03 20 1 -0.05 -0.01 -0.02 -0.13 -0.07 0.01 -0.07 0.00 -0.04 21 1 -0.05 -0.01 -0.05 0.01 -0.05 -0.01 -0.03 -0.01 -0.01 22 1 -0.07 -0.01 0.01 -0.01 0.00 0.02 -0.06 0.02 0.03 23 1 0.03 -0.02 -0.03 0.06 0.10 0.06 0.23 0.15 0.04 24 1 0.05 0.04 -0.06 0.01 0.03 0.11 0.15 0.07 0.12 25 1 0.06 0.06 -0.07 0.02 0.03 0.08 0.18 0.14 0.02 26 1 -0.07 0.14 0.10 0.08 0.05 -0.09 0.05 0.31 -0.10 27 1 0.01 0.04 0.21 0.01 0.01 -0.11 0.07 0.22 -0.03 28 1 0.08 0.03 0.06 0.00 0.01 -0.12 -0.02 0.16 -0.18 29 1 0.03 0.01 0.07 -0.13 -0.13 0.12 0.07 0.01 0.07 30 1 0.01 0.02 0.05 -0.14 -0.20 -0.16 0.04 0.03 0.06 31 1 0.03 -0.02 0.03 -0.23 -0.25 0.06 0.07 -0.04 0.01 32 1 -0.03 0.08 0.06 0.14 0.15 0.03 -0.03 0.11 0.07 33 1 -0.06 0.09 0.00 0.21 0.22 -0.09 -0.09 0.12 -0.02 34 1 -0.05 0.08 0.03 0.12 0.09 -0.23 -0.06 0.12 0.03 35 8 -0.03 -0.04 0.02 -0.05 0.04 0.09 -0.03 -0.06 -0.02 36 6 0.02 -0.08 -0.05 0.05 -0.08 -0.08 -0.02 -0.01 0.05 37 6 0.03 -0.05 -0.05 0.07 -0.01 -0.10 -0.03 -0.05 0.05 38 6 -0.02 -0.01 0.01 -0.02 0.03 0.06 -0.03 -0.04 -0.02 39 8 -0.03 -0.03 -0.02 -0.05 0.02 0.03 -0.03 -0.05 -0.02 40 1 0.05 -0.04 -0.04 0.08 0.07 -0.11 -0.05 -0.08 0.04 41 1 0.02 -0.07 -0.05 0.05 -0.16 -0.07 -0.01 0.00 0.05 42 6 0.01 -0.09 -0.05 0.03 -0.05 -0.05 -0.01 -0.01 0.05 43 6 0.05 0.10 -0.03 0.04 -0.06 0.00 -0.03 -0.12 0.02 44 6 -0.03 -0.26 -0.06 -0.02 -0.01 -0.06 0.03 0.06 0.06 45 6 0.04 0.13 -0.01 0.01 -0.01 0.04 -0.02 -0.19 0.00 46 1 0.09 0.23 -0.02 0.07 -0.09 0.00 -0.06 -0.18 0.01 47 6 -0.04 -0.24 -0.05 -0.05 0.03 -0.02 0.04 0.01 0.03 48 1 -0.06 -0.42 -0.08 -0.03 0.00 -0.10 0.05 0.16 0.08 49 6 -0.01 -0.04 -0.02 -0.03 0.03 0.03 0.01 -0.13 0.01 50 1 0.07 0.29 0.02 0.02 -0.02 0.07 -0.05 -0.30 -0.03 51 1 -0.08 -0.39 -0.06 -0.08 0.07 -0.03 0.06 0.07 0.04 52 1 -0.02 -0.03 -0.01 -0.05 0.06 0.06 0.01 -0.18 -0.01 53 1 0.03 -0.04 -0.04 0.09 -0.04 -0.13 -0.03 -0.04 0.05 10 11 12 A A A Frequencies -- 125.8653 129.1989 155.7193 Red. masses -- 4.9349 4.1335 3.5982 Frc consts -- 0.0461 0.0407 0.0514 IR Inten -- 0.1744 9.1991 3.5017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 -0.01 -0.02 -0.03 0.05 0.09 -0.02 2 8 -0.02 0.00 0.02 -0.01 0.04 0.01 0.01 -0.06 0.01 3 6 -0.02 -0.04 0.05 -0.06 -0.02 -0.06 0.04 0.01 0.02 4 8 -0.04 -0.08 0.07 -0.09 0.02 -0.03 0.02 -0.07 0.05 5 6 -0.03 0.00 0.02 0.05 -0.05 0.02 -0.04 -0.02 0.04 6 8 -0.04 -0.02 -0.02 0.07 -0.01 0.13 -0.03 -0.03 -0.02 7 6 -0.04 -0.02 0.00 0.08 -0.04 0.06 -0.06 -0.04 0.01 8 8 -0.03 -0.03 -0.04 0.03 0.01 0.17 -0.10 0.03 0.09 9 6 -0.06 -0.02 0.02 -0.01 -0.07 -0.04 -0.11 -0.07 -0.10 10 8 -0.05 -0.02 0.02 -0.06 -0.03 -0.07 0.00 -0.01 -0.08 11 6 0.05 -0.06 -0.01 0.00 0.07 0.03 0.15 -0.03 0.04 12 6 -0.02 0.02 0.00 -0.09 0.15 0.04 0.06 0.03 -0.08 13 6 -0.01 -0.03 0.02 -0.04 0.07 0.01 0.05 -0.03 0.01 14 6 -0.04 -0.02 0.01 0.06 -0.01 0.03 -0.05 0.02 0.02 15 6 0.00 -0.07 0.06 -0.06 0.09 -0.10 0.00 0.16 -0.04 16 6 -0.08 0.02 0.04 0.17 -0.14 -0.05 -0.06 -0.05 0.01 17 1 -0.07 -0.07 0.03 -0.02 -0.03 -0.04 0.13 0.19 0.06 18 1 -0.02 -0.07 0.09 0.03 -0.05 -0.02 -0.01 0.16 -0.15 19 1 -0.05 0.02 0.04 0.10 -0.09 -0.03 -0.08 -0.01 0.09 20 1 -0.07 -0.01 -0.01 0.18 -0.05 0.06 0.00 -0.11 0.03 21 1 -0.07 -0.01 0.01 -0.06 -0.03 -0.07 -0.16 -0.06 -0.22 22 1 -0.06 -0.02 0.03 0.00 -0.18 -0.06 -0.17 -0.17 -0.04 23 1 0.10 -0.11 0.00 0.00 0.08 0.02 0.30 -0.05 0.05 24 1 0.04 -0.06 0.02 0.01 0.03 0.03 0.09 -0.01 0.16 25 1 0.05 -0.05 -0.08 0.02 0.08 0.03 0.11 -0.04 -0.08 26 1 0.00 0.00 0.01 -0.16 0.26 0.02 0.13 0.06 -0.09 27 1 0.01 0.07 -0.04 -0.04 0.16 0.16 0.07 0.05 -0.12 28 1 -0.09 0.05 0.02 -0.09 0.10 -0.05 -0.01 0.02 -0.12 29 1 -0.02 -0.06 0.10 -0.02 0.07 -0.19 0.05 0.14 -0.15 30 1 0.01 -0.09 0.08 -0.08 0.12 -0.17 -0.02 0.23 0.01 31 1 0.02 -0.09 0.04 -0.15 0.15 -0.03 0.01 0.22 -0.04 32 1 -0.10 0.03 0.09 0.19 -0.17 -0.18 0.00 -0.07 -0.10 33 1 -0.09 0.06 0.01 0.24 -0.22 0.05 -0.10 -0.17 0.06 34 1 -0.07 0.00 0.05 0.16 -0.13 -0.08 -0.08 0.02 0.08 35 8 0.07 0.04 0.00 -0.06 0.03 -0.02 0.06 0.04 0.04 36 6 0.12 0.20 -0.10 0.03 0.04 -0.01 0.00 -0.05 -0.04 37 6 0.04 0.03 -0.11 0.00 -0.04 -0.02 0.05 0.07 -0.01 38 6 0.03 0.00 0.03 -0.04 -0.02 -0.03 0.03 0.02 0.06 39 8 0.12 0.00 0.05 -0.02 -0.01 -0.02 0.03 0.06 0.08 40 1 0.02 0.01 -0.12 -0.02 -0.06 -0.02 0.10 0.14 0.00 41 1 0.14 0.27 -0.10 0.05 0.07 -0.01 -0.03 -0.12 -0.04 42 6 0.09 0.20 -0.08 0.03 0.05 -0.01 -0.01 -0.06 -0.03 43 6 0.10 0.13 -0.02 0.03 0.04 0.00 0.00 -0.07 -0.01 44 6 0.01 0.15 -0.10 0.01 0.02 -0.01 -0.02 -0.03 -0.04 45 6 0.02 -0.06 0.03 0.01 -0.03 0.01 -0.01 -0.01 0.01 46 1 0.17 0.20 0.00 0.05 0.07 0.01 0.01 -0.10 -0.01 47 6 -0.07 -0.04 -0.06 -0.01 -0.05 -0.01 -0.03 0.03 -0.02 48 1 0.01 0.22 -0.15 0.01 0.04 -0.02 -0.03 -0.05 -0.06 49 6 -0.07 -0.17 0.01 -0.01 -0.09 0.01 -0.02 0.05 0.00 50 1 0.03 -0.15 0.09 0.01 -0.05 0.02 0.00 0.00 0.02 51 1 -0.14 -0.11 -0.07 -0.02 -0.08 -0.01 -0.05 0.06 -0.02 52 1 -0.14 -0.35 0.05 -0.03 -0.16 0.01 -0.03 0.11 0.02 53 1 0.01 -0.02 -0.12 0.00 -0.03 -0.02 0.04 0.06 -0.01 13 14 15 A A A Frequencies -- 168.9779 208.0931 211.6843 Red. masses -- 4.8763 1.0982 2.2662 Frc consts -- 0.0820 0.0280 0.0598 IR Inten -- 18.2759 0.5047 7.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.13 0.04 -0.01 0.00 0.00 0.01 0.07 -0.02 2 8 -0.04 0.03 0.00 0.00 0.01 0.00 -0.03 -0.06 0.02 3 6 -0.06 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 4 8 -0.08 -0.04 0.01 0.00 0.02 -0.01 -0.04 -0.08 0.05 5 6 0.03 0.01 -0.02 0.00 -0.01 0.01 0.03 0.06 0.00 6 8 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 0.03 -0.05 7 6 0.05 0.02 0.01 -0.01 -0.01 0.01 0.05 0.05 0.00 8 8 0.07 -0.03 -0.03 0.00 -0.02 -0.01 0.06 0.01 -0.04 9 6 0.01 0.02 0.04 0.00 -0.01 0.01 0.04 0.04 -0.01 10 8 -0.10 0.01 0.01 0.00 -0.01 0.01 -0.04 0.03 -0.03 11 6 0.05 0.01 0.01 -0.02 0.02 0.00 0.09 -0.09 -0.02 12 6 -0.07 0.12 0.01 0.00 0.00 0.00 -0.06 0.06 0.03 13 6 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.02 14 6 0.03 -0.03 0.01 0.01 -0.01 -0.01 0.02 0.00 -0.03 15 6 0.02 -0.11 0.05 0.02 -0.02 0.00 0.02 -0.05 0.00 16 6 0.02 -0.02 0.02 0.02 0.02 -0.01 -0.01 -0.02 -0.01 17 1 -0.17 -0.25 -0.05 -0.02 -0.01 0.00 0.09 0.16 0.05 18 1 -0.02 -0.20 0.19 0.00 -0.01 0.01 -0.04 0.13 -0.14 19 1 0.04 0.02 -0.03 -0.01 -0.01 0.02 0.02 0.09 -0.01 20 1 0.03 0.06 0.00 -0.02 -0.02 0.01 0.02 0.04 0.00 21 1 0.01 0.05 0.11 0.01 -0.02 0.01 0.03 0.06 0.04 22 1 0.06 0.01 -0.01 0.01 0.00 0.01 0.07 0.03 -0.05 23 1 0.16 -0.02 0.01 -0.08 0.04 0.00 0.43 -0.23 0.01 24 1 0.02 0.01 0.09 0.00 0.00 -0.04 -0.03 0.02 0.21 25 1 0.03 0.02 -0.10 0.00 0.02 0.06 -0.02 -0.11 -0.35 26 1 -0.16 0.28 -0.02 0.00 -0.02 0.00 -0.18 0.29 0.00 27 1 -0.02 0.12 0.17 -0.01 0.00 -0.01 0.00 0.04 0.27 28 1 -0.08 0.06 -0.11 0.00 0.01 0.01 -0.04 -0.03 -0.13 29 1 -0.04 -0.10 0.10 -0.24 -0.06 -0.10 -0.18 -0.07 -0.03 30 1 0.04 -0.17 0.04 0.13 -0.21 0.19 0.11 -0.22 0.11 31 1 0.04 -0.12 0.03 0.18 0.21 -0.08 0.13 0.09 -0.06 32 1 -0.04 -0.02 0.06 0.47 0.03 -0.25 -0.01 -0.03 -0.03 33 1 0.05 0.05 -0.01 -0.19 -0.38 0.09 -0.04 -0.05 -0.01 34 1 0.05 -0.09 0.00 -0.19 0.46 0.09 -0.01 -0.01 0.03 35 8 0.14 0.17 -0.11 -0.01 0.02 0.01 -0.06 -0.01 0.07 36 6 -0.05 -0.07 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 37 6 0.04 0.15 0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 38 6 0.04 0.02 -0.02 0.00 0.00 0.01 0.00 0.03 0.01 39 8 0.20 0.03 0.05 0.00 0.01 0.02 -0.07 0.01 -0.04 40 1 0.10 0.20 0.05 0.01 0.01 0.01 -0.05 -0.02 -0.04 41 1 -0.09 -0.15 -0.02 -0.01 0.00 -0.01 0.02 -0.02 0.03 42 6 -0.06 -0.11 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.03 43 6 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.01 0.02 0.01 44 6 -0.05 -0.10 -0.02 0.00 0.00 -0.01 0.01 0.01 0.03 45 6 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 46 1 -0.08 -0.13 -0.03 0.01 0.00 0.00 -0.03 0.03 0.01 47 6 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.03 -0.01 0.02 48 1 -0.06 -0.15 -0.01 0.00 0.00 -0.01 0.01 0.01 0.05 49 6 -0.02 0.09 -0.02 0.00 0.00 0.00 0.02 -0.02 0.00 50 1 -0.04 0.06 -0.03 0.00 0.00 0.01 0.00 0.01 -0.03 51 1 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.04 -0.02 0.02 52 1 0.00 0.20 -0.02 -0.01 0.00 0.00 0.03 -0.03 -0.02 53 1 0.01 0.12 0.04 0.00 0.01 0.01 0.02 -0.03 -0.05 16 17 18 A A A Frequencies -- 223.9757 235.9187 251.5472 Red. masses -- 3.7397 1.4081 1.5979 Frc consts -- 0.1105 0.0462 0.0596 IR Inten -- 0.1413 2.4367 2.1202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.01 2 8 -0.05 0.03 -0.01 0.01 -0.03 -0.02 0.01 0.01 0.00 3 6 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 4 8 -0.03 0.02 0.00 0.03 0.03 -0.05 0.00 0.00 0.00 5 6 0.04 -0.02 0.07 -0.02 -0.03 0.01 0.01 0.00 0.00 6 8 0.06 -0.07 -0.12 -0.01 -0.03 0.00 0.02 0.01 0.00 7 6 -0.01 -0.04 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 8 8 0.05 -0.06 -0.11 -0.03 -0.01 0.01 0.01 0.02 -0.01 9 6 0.01 -0.04 0.03 0.03 0.00 0.02 -0.02 0.00 -0.01 10 8 0.00 -0.04 0.02 0.03 0.00 0.03 -0.01 0.00 -0.01 11 6 -0.06 0.04 0.00 -0.02 0.00 -0.03 0.00 0.01 0.01 12 6 -0.05 0.05 -0.01 -0.01 -0.01 0.04 0.01 -0.01 -0.01 13 6 -0.04 0.03 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 14 6 0.07 -0.05 -0.09 -0.01 -0.01 0.00 0.01 0.02 -0.01 15 6 0.22 0.03 -0.06 0.00 0.03 -0.01 0.00 0.00 0.00 16 6 -0.02 -0.08 -0.03 0.00 0.02 0.00 0.00 -0.01 0.00 17 1 -0.03 0.12 0.03 -0.01 -0.06 -0.03 -0.02 -0.04 -0.01 18 1 -0.04 0.08 -0.08 0.00 -0.04 0.02 0.01 -0.03 0.04 19 1 0.00 0.00 0.11 -0.02 -0.04 0.02 0.01 -0.01 0.01 20 1 -0.10 -0.07 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.05 0.04 0.07 -0.04 0.05 -0.04 0.01 -0.04 22 1 0.02 -0.02 0.02 0.04 0.07 0.01 -0.04 -0.04 0.00 23 1 -0.26 0.10 -0.01 0.21 -0.07 -0.01 0.02 0.02 0.01 24 1 0.02 -0.04 -0.14 -0.13 0.13 0.14 -0.01 0.02 0.02 25 1 0.02 0.08 0.18 -0.15 -0.07 -0.23 -0.01 0.00 0.00 26 1 -0.05 0.02 -0.01 -0.22 0.36 -0.02 0.03 -0.02 -0.01 27 1 -0.04 0.07 -0.03 -0.02 -0.17 0.47 0.00 -0.02 -0.03 28 1 -0.08 0.06 0.01 0.19 -0.20 -0.21 0.02 -0.01 0.00 29 1 0.49 0.05 -0.05 0.21 0.05 0.04 -0.38 -0.06 -0.14 30 1 0.13 0.27 -0.05 -0.08 0.19 -0.11 0.16 -0.30 0.23 31 1 0.22 -0.12 -0.08 -0.09 -0.12 0.04 0.20 0.32 -0.09 32 1 -0.23 -0.10 0.04 0.10 0.03 -0.03 -0.24 -0.02 0.11 33 1 -0.01 0.05 -0.10 -0.04 -0.04 0.01 0.11 0.19 -0.05 34 1 0.07 -0.26 0.02 -0.05 0.12 0.00 0.11 -0.25 -0.05 35 8 -0.08 0.08 0.15 -0.01 0.00 0.00 -0.02 -0.01 0.01 36 6 0.00 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.07 -0.01 37 6 0.01 0.02 0.03 0.01 0.01 0.05 -0.01 -0.04 0.13 38 6 0.00 0.00 0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 39 8 -0.03 0.03 0.10 -0.02 0.02 0.02 -0.03 0.00 0.00 40 1 0.05 0.05 0.04 0.03 -0.04 0.07 0.03 -0.18 0.17 41 1 -0.03 -0.04 -0.02 -0.01 0.10 -0.02 -0.02 0.24 -0.03 42 6 0.01 0.00 -0.02 0.02 0.00 -0.03 0.04 -0.02 -0.06 43 6 0.01 0.00 -0.01 0.03 -0.02 -0.01 0.05 -0.05 -0.02 44 6 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 -0.03 -0.07 45 6 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 0.03 46 1 0.03 0.00 0.00 0.05 -0.03 0.00 0.08 -0.07 -0.01 47 6 -0.02 0.00 -0.01 -0.02 0.02 -0.01 -0.05 0.02 -0.03 48 1 -0.01 0.00 -0.04 -0.01 0.00 -0.05 -0.02 -0.04 -0.10 49 6 -0.01 0.00 0.00 -0.02 0.02 0.01 -0.03 0.05 0.02 50 1 0.01 0.00 0.02 0.01 -0.02 0.04 0.02 -0.03 0.07 51 1 -0.03 0.00 -0.01 -0.05 0.04 -0.02 -0.08 0.06 -0.03 52 1 -0.02 -0.01 0.01 -0.03 0.05 0.03 -0.04 0.11 0.05 53 1 -0.01 0.01 0.04 -0.02 0.04 0.09 -0.08 0.05 0.22 19 20 21 A A A Frequencies -- 255.9238 259.1913 266.8131 Red. masses -- 1.6741 1.4510 3.3644 Frc consts -- 0.0646 0.0574 0.1411 IR Inten -- 8.6183 0.4752 45.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 -0.01 0.04 0.02 -0.02 0.24 -0.05 2 8 0.00 -0.05 0.00 -0.02 0.05 0.03 -0.07 0.02 -0.02 3 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.02 0.01 0.05 4 8 -0.02 -0.05 0.00 -0.03 0.01 0.05 -0.01 0.04 0.03 5 6 -0.01 0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.02 -0.01 6 8 -0.02 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 7 6 0.01 0.03 0.00 0.02 0.01 0.00 -0.01 -0.01 0.01 8 8 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.02 9 6 0.06 0.04 0.03 -0.01 0.00 0.00 0.00 -0.02 0.04 10 8 0.00 0.00 0.01 -0.04 0.02 -0.02 0.04 -0.05 0.06 11 6 0.07 -0.06 -0.02 -0.01 0.02 0.02 -0.08 0.03 -0.04 12 6 -0.05 0.07 0.02 0.02 -0.03 -0.04 -0.05 0.03 -0.04 13 6 0.00 -0.03 0.00 -0.02 0.02 0.03 -0.05 0.03 -0.01 14 6 -0.01 0.00 0.01 0.01 -0.02 0.00 0.00 0.01 0.02 15 6 -0.03 0.00 0.00 0.03 -0.03 0.01 0.01 0.01 0.02 16 6 -0.01 0.02 0.00 0.02 -0.03 0.00 0.03 0.01 0.00 17 1 0.08 0.10 0.03 -0.01 0.04 0.02 0.11 0.50 0.15 18 1 -0.01 0.08 -0.12 0.00 0.03 0.01 -0.07 0.36 -0.36 19 1 0.00 0.02 -0.03 0.01 0.01 -0.03 0.00 -0.03 -0.02 20 1 0.02 0.04 -0.01 0.03 0.02 -0.01 0.00 0.01 0.00 21 1 0.12 0.02 0.12 -0.03 0.02 -0.02 -0.01 -0.01 0.04 22 1 0.12 0.12 -0.02 -0.01 -0.04 -0.01 -0.02 0.00 0.07 23 1 -0.27 -0.02 -0.03 0.33 -0.06 0.05 -0.08 0.00 -0.03 24 1 0.24 -0.26 -0.28 -0.16 0.18 0.28 -0.08 0.06 -0.05 25 1 0.28 0.08 0.24 -0.18 -0.07 -0.27 -0.10 0.01 -0.05 26 1 -0.05 -0.02 0.04 0.20 -0.27 0.00 -0.11 0.24 -0.07 27 1 0.04 0.18 -0.06 -0.02 0.02 -0.33 -0.05 -0.04 0.15 28 1 -0.17 0.14 0.10 -0.06 0.07 0.12 0.01 -0.07 -0.19 29 1 0.17 0.03 0.09 0.26 0.01 0.13 -0.08 0.00 -0.03 30 1 -0.11 0.15 -0.15 -0.06 0.14 -0.12 0.05 -0.06 0.09 31 1 -0.15 -0.18 0.06 -0.08 -0.25 0.06 0.08 0.10 -0.01 32 1 0.14 0.03 -0.05 0.17 -0.03 -0.10 -0.01 0.02 0.03 33 1 -0.07 -0.08 0.03 -0.05 -0.17 0.04 0.09 0.08 0.00 34 1 -0.07 0.16 0.03 -0.05 0.12 0.03 0.05 -0.05 -0.06 35 8 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.13 -0.08 -0.08 36 6 0.01 0.04 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 37 6 0.00 -0.02 0.08 -0.01 -0.04 0.05 -0.02 -0.05 0.02 38 6 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.04 0.02 39 8 -0.02 0.01 -0.01 -0.01 -0.02 -0.03 0.13 -0.15 0.01 40 1 0.03 -0.12 0.11 -0.01 -0.13 0.07 -0.02 -0.09 0.02 41 1 -0.01 0.14 -0.02 0.00 0.13 -0.01 -0.02 0.00 0.00 42 6 0.02 -0.02 -0.04 0.01 -0.01 -0.02 0.00 0.00 0.00 43 6 0.03 -0.04 -0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 44 6 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 -0.01 0.01 -0.01 45 6 0.01 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 46 1 0.05 -0.05 -0.01 0.03 -0.03 0.00 -0.01 0.01 0.00 47 6 -0.03 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 48 1 -0.01 -0.05 -0.06 -0.01 -0.03 -0.03 -0.01 0.01 -0.01 49 6 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 50 1 0.02 -0.02 0.05 0.01 -0.01 0.03 -0.01 -0.01 0.00 51 1 -0.05 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.02 -0.01 52 1 -0.03 0.08 0.03 -0.01 0.06 0.02 -0.01 0.00 0.00 53 1 -0.04 0.04 0.15 -0.04 0.01 0.09 -0.07 -0.10 0.02 22 23 24 A A A Frequencies -- 290.7484 311.9411 312.9208 Red. masses -- 1.8066 4.3055 3.0537 Frc consts -- 0.0900 0.2468 0.1762 IR Inten -- 16.7460 141.1791 5.1647 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.05 -0.02 -0.06 -0.01 0.01 0.00 2 8 0.00 -0.03 0.01 0.05 -0.03 -0.02 -0.02 -0.01 0.00 3 6 -0.01 -0.01 -0.03 -0.01 -0.04 -0.05 -0.01 0.00 0.00 4 8 -0.01 0.02 -0.03 0.02 0.02 -0.09 -0.01 0.02 -0.01 5 6 -0.03 -0.06 -0.02 0.03 0.05 0.06 -0.01 -0.03 0.01 6 8 0.00 -0.03 0.01 0.00 0.03 0.03 0.00 -0.03 0.02 7 6 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.03 -0.04 0.00 8 8 -0.04 -0.02 0.01 0.02 0.02 -0.03 -0.03 -0.03 0.00 9 6 0.09 0.01 0.06 0.06 0.00 -0.02 0.03 -0.02 0.04 10 8 0.03 -0.03 0.04 0.04 -0.06 -0.02 0.03 -0.03 0.04 11 6 0.02 -0.02 -0.01 0.02 0.03 0.02 0.02 -0.01 -0.01 12 6 -0.04 0.02 0.05 0.00 -0.01 0.07 -0.03 0.01 0.02 13 6 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 0.00 14 6 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 15 6 0.02 0.05 -0.02 -0.11 0.06 -0.07 0.02 0.04 -0.02 16 6 0.02 0.05 -0.01 -0.12 0.02 0.06 0.01 0.02 0.00 17 1 0.05 0.05 0.01 0.08 0.01 -0.04 0.00 0.04 0.01 18 1 0.01 0.03 -0.08 0.07 -0.02 -0.10 -0.02 0.02 -0.03 19 1 0.00 -0.08 -0.04 -0.01 0.05 0.11 -0.02 -0.05 0.03 20 1 -0.03 0.00 0.00 -0.02 -0.05 0.00 -0.04 -0.03 0.00 21 1 0.20 -0.07 0.18 0.11 -0.02 0.05 0.08 -0.06 0.08 22 1 0.16 0.17 -0.01 0.10 0.07 -0.05 0.05 0.06 0.03 23 1 0.28 -0.12 0.02 0.22 0.02 0.03 0.08 -0.04 0.00 24 1 -0.07 0.07 0.17 -0.07 0.09 0.18 0.00 -0.01 0.03 25 1 -0.07 -0.04 -0.25 -0.07 -0.02 -0.12 0.01 0.01 -0.08 26 1 0.04 -0.30 0.10 -0.01 -0.24 0.11 -0.01 -0.09 0.04 27 1 0.01 0.17 -0.24 0.02 0.06 -0.08 -0.01 0.06 -0.07 28 1 -0.18 0.19 0.29 -0.03 0.10 0.26 -0.07 0.07 0.10 29 1 -0.08 0.02 -0.12 -0.11 0.04 -0.14 -0.01 0.02 -0.10 30 1 0.06 -0.01 0.10 -0.12 0.06 -0.15 0.03 0.04 0.06 31 1 0.10 0.19 -0.05 -0.20 0.12 0.00 0.06 0.13 -0.04 32 1 -0.04 0.07 0.09 -0.13 0.02 0.07 -0.02 0.03 0.05 33 1 0.09 0.18 -0.05 -0.25 -0.01 -0.01 0.03 0.08 -0.02 34 1 0.05 -0.03 -0.10 -0.12 0.06 0.20 0.02 -0.01 -0.04 35 8 0.00 0.00 -0.06 -0.06 0.24 0.08 -0.02 0.02 0.01 36 6 -0.01 -0.06 -0.01 -0.03 -0.03 -0.01 0.09 0.23 0.00 37 6 0.03 0.05 0.02 -0.05 -0.14 0.03 -0.02 0.02 -0.18 38 6 -0.04 -0.03 -0.03 0.03 0.01 0.06 -0.01 0.00 0.00 39 8 -0.03 0.06 0.04 0.14 -0.19 -0.01 0.02 0.01 -0.03 40 1 0.09 0.14 0.02 -0.07 -0.26 0.04 -0.21 -0.08 -0.24 41 1 -0.07 -0.19 -0.01 -0.01 0.06 -0.01 0.28 0.48 0.05 42 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.04 -0.01 0.05 43 6 0.02 0.03 -0.01 -0.02 0.02 0.00 -0.06 -0.10 0.02 44 6 0.01 0.03 -0.01 -0.01 0.01 0.00 -0.02 -0.13 0.06 45 6 0.01 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.04 -0.02 46 1 0.02 0.03 0.00 -0.02 0.04 -0.01 -0.10 -0.14 0.01 47 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.04 0.03 48 1 0.00 0.03 -0.02 -0.01 0.01 0.01 -0.02 -0.18 0.08 49 6 -0.01 -0.04 0.00 -0.01 -0.01 -0.01 0.06 0.12 -0.01 50 1 0.01 0.02 0.01 -0.02 0.00 -0.02 -0.02 -0.05 -0.07 51 1 -0.02 -0.03 -0.01 0.00 0.02 0.00 0.09 -0.03 0.04 52 1 -0.02 -0.08 0.00 -0.01 -0.03 -0.01 0.11 0.29 -0.02 53 1 0.02 0.03 0.01 -0.13 -0.17 0.07 0.10 0.04 -0.25 25 26 27 A A A Frequencies -- 341.2286 349.0347 359.3019 Red. masses -- 2.8950 3.5464 3.3536 Frc consts -- 0.1986 0.2545 0.2551 IR Inten -- 13.8881 21.9247 70.1182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.03 0.06 0.02 -0.01 -0.04 0.02 2 8 -0.04 -0.07 -0.01 -0.04 0.04 0.03 -0.01 -0.12 -0.01 3 6 0.00 0.00 0.02 -0.05 0.01 0.02 0.05 0.07 0.00 4 8 0.05 0.08 -0.06 -0.02 0.01 0.04 0.08 0.06 -0.06 5 6 0.03 0.03 -0.04 -0.03 -0.02 -0.04 -0.04 0.01 0.05 6 8 0.03 0.07 0.03 0.00 0.03 0.08 -0.04 -0.02 -0.01 7 6 0.04 0.03 -0.04 -0.03 -0.02 -0.03 -0.09 0.01 0.03 8 8 0.05 0.05 -0.05 -0.01 -0.02 -0.06 -0.09 0.00 0.04 9 6 -0.13 -0.05 -0.02 -0.02 -0.01 0.04 -0.07 0.03 -0.02 10 8 0.14 -0.10 0.10 0.03 -0.04 0.07 0.00 0.12 -0.01 11 6 0.02 -0.02 -0.05 0.16 -0.04 0.03 -0.01 -0.01 -0.07 12 6 -0.06 0.03 0.07 0.07 -0.15 0.03 -0.03 0.09 0.06 13 6 -0.02 0.01 -0.01 0.00 0.00 0.02 0.03 0.00 -0.01 14 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 15 6 -0.02 -0.02 0.01 0.08 0.03 0.02 0.10 -0.03 0.10 16 6 -0.04 -0.08 0.03 0.03 -0.07 -0.02 0.11 -0.06 -0.08 17 1 -0.03 0.01 0.02 -0.02 0.10 0.06 0.01 -0.11 -0.03 18 1 -0.08 0.02 -0.01 -0.03 0.07 -0.03 -0.08 -0.02 0.10 19 1 0.06 0.01 -0.07 0.02 -0.09 -0.06 -0.09 0.02 0.12 20 1 0.04 0.02 -0.04 -0.05 0.02 -0.05 -0.09 -0.01 0.03 21 1 -0.34 0.09 -0.28 -0.02 -0.01 0.03 -0.08 0.00 -0.12 22 1 -0.35 -0.26 0.20 -0.05 0.02 0.08 -0.12 -0.01 0.03 23 1 0.11 -0.12 -0.03 0.07 -0.02 0.03 -0.01 -0.11 -0.05 24 1 0.00 -0.02 -0.01 0.26 -0.26 -0.02 -0.01 0.03 -0.11 25 1 0.02 0.02 -0.19 0.33 0.11 0.11 -0.02 -0.01 -0.13 26 1 -0.11 -0.14 0.10 0.04 -0.03 0.01 -0.09 -0.06 0.09 27 1 0.01 0.14 -0.03 -0.07 -0.35 0.18 0.09 0.24 -0.03 28 1 -0.12 0.14 0.23 0.31 -0.25 -0.06 -0.16 0.19 0.20 29 1 -0.02 -0.01 0.09 0.11 0.02 -0.01 0.12 -0.01 0.20 30 1 -0.03 -0.04 -0.07 0.08 0.07 0.14 0.11 -0.01 0.23 31 1 -0.07 -0.09 0.03 0.17 0.05 -0.03 0.23 -0.13 0.00 32 1 -0.05 -0.12 -0.12 0.00 -0.10 -0.11 0.10 -0.08 -0.15 33 1 -0.11 -0.22 0.07 0.07 -0.12 0.03 0.29 -0.05 0.03 34 1 -0.03 -0.05 0.18 0.04 -0.10 -0.01 0.11 -0.13 -0.25 35 8 -0.03 -0.05 0.00 -0.04 0.19 -0.15 0.07 0.08 0.00 36 6 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.03 -0.01 37 6 0.03 0.09 0.02 -0.03 -0.08 -0.01 -0.04 -0.14 -0.01 38 6 -0.03 -0.01 -0.02 -0.08 0.03 -0.07 0.05 0.05 0.04 39 8 0.01 0.02 0.00 -0.04 0.04 -0.05 -0.01 -0.03 -0.03 40 1 0.06 0.13 0.03 -0.04 -0.12 -0.01 -0.07 -0.22 -0.01 41 1 -0.02 -0.03 0.00 0.00 0.01 0.00 0.02 0.04 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 43 6 0.01 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 44 6 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 46 1 0.01 -0.02 0.00 0.00 0.04 0.00 -0.01 0.03 0.00 47 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 48 1 0.00 -0.01 -0.01 0.01 0.05 0.00 0.00 0.00 0.01 49 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 50 1 0.01 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 51 1 -0.01 -0.03 0.00 0.00 0.03 0.00 0.01 0.02 0.00 52 1 0.00 0.01 0.00 -0.01 -0.05 0.00 0.00 -0.03 -0.01 53 1 0.03 0.08 0.02 -0.01 -0.03 0.01 -0.04 -0.10 0.01 28 29 30 A A A Frequencies -- 366.4702 382.2287 398.7094 Red. masses -- 3.5092 3.2058 3.1262 Frc consts -- 0.2777 0.2760 0.2928 IR Inten -- 7.0058 16.0784 11.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.02 -0.01 0.07 0.13 -0.03 0.00 2 8 -0.01 -0.02 0.04 -0.01 -0.03 0.09 0.11 -0.01 0.07 3 6 0.04 0.05 0.02 0.02 0.03 0.03 -0.01 -0.07 -0.02 4 8 0.01 0.01 0.05 0.01 0.05 0.07 -0.03 -0.03 0.02 5 6 0.01 -0.03 0.04 0.03 -0.02 -0.03 -0.04 0.02 -0.03 6 8 0.04 0.05 0.20 0.00 -0.08 -0.09 -0.02 0.07 0.01 7 6 -0.05 -0.06 -0.04 0.08 -0.02 0.02 -0.04 0.03 -0.05 8 8 0.02 -0.04 -0.18 0.03 -0.04 0.09 -0.05 0.06 -0.01 9 6 0.05 0.00 -0.01 -0.02 -0.07 0.01 0.03 0.04 0.00 10 8 0.01 0.06 -0.02 0.09 -0.02 0.05 0.03 -0.11 0.03 11 6 -0.09 -0.04 -0.05 -0.07 -0.07 -0.08 -0.11 -0.04 -0.04 12 6 -0.02 0.08 -0.07 0.01 0.06 -0.09 0.04 0.05 -0.11 13 6 -0.01 -0.01 0.04 -0.02 0.00 0.08 0.01 -0.01 0.06 14 6 0.01 0.00 0.01 0.02 -0.06 -0.01 -0.03 0.07 0.01 15 6 0.01 0.10 -0.05 -0.04 -0.01 -0.07 0.03 -0.01 0.10 16 6 -0.09 -0.07 0.08 -0.01 0.12 0.02 0.05 -0.08 -0.06 17 1 -0.02 -0.13 -0.01 0.04 -0.04 0.05 0.18 0.03 0.04 18 1 -0.03 -0.05 0.17 -0.02 0.00 0.10 0.19 -0.03 -0.11 19 1 0.03 -0.11 0.08 0.01 0.03 -0.05 -0.02 -0.01 -0.04 20 1 -0.16 -0.06 -0.04 0.14 0.01 0.01 -0.02 0.01 -0.04 21 1 0.16 -0.09 0.06 -0.14 0.01 -0.16 0.09 0.01 0.12 22 1 0.11 0.12 -0.05 -0.13 -0.23 0.11 0.06 0.19 -0.02 23 1 -0.14 -0.15 -0.04 -0.15 -0.29 -0.06 -0.14 -0.16 -0.02 24 1 -0.09 0.05 -0.14 -0.04 -0.01 -0.23 -0.14 0.11 -0.11 25 1 -0.12 -0.06 -0.09 -0.06 -0.04 -0.18 -0.20 -0.11 -0.10 26 1 0.06 0.17 -0.09 0.16 0.21 -0.12 0.23 0.21 -0.14 27 1 0.03 0.15 -0.10 0.00 0.06 -0.12 0.02 0.04 -0.15 28 1 -0.18 0.07 -0.16 -0.11 -0.01 -0.25 -0.08 -0.03 -0.29 29 1 0.04 0.06 -0.24 -0.06 -0.03 -0.14 0.02 0.02 0.24 30 1 0.00 0.17 0.02 -0.05 -0.03 -0.14 0.04 -0.03 0.14 31 1 0.02 0.26 -0.04 -0.12 0.05 -0.02 0.10 -0.13 0.03 32 1 -0.13 -0.11 -0.04 0.04 0.18 0.24 0.01 -0.13 -0.23 33 1 -0.23 -0.21 0.07 -0.06 0.27 -0.10 0.17 -0.17 0.08 34 1 -0.07 -0.05 0.30 -0.04 0.15 -0.05 0.07 -0.14 -0.09 35 8 0.09 -0.05 -0.05 -0.02 0.14 -0.03 -0.11 0.06 0.02 36 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 37 6 -0.01 -0.05 -0.01 -0.02 -0.06 0.01 0.02 0.06 0.01 38 6 0.03 0.03 -0.01 0.01 0.02 -0.03 -0.06 -0.03 -0.02 39 8 -0.04 0.03 -0.04 -0.04 0.04 -0.05 0.03 -0.03 0.02 40 1 -0.02 -0.07 -0.01 -0.02 -0.11 0.01 0.03 0.08 0.00 41 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 42 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 43 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 48 1 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 49 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 50 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 51 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 52 1 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 53 1 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.02 -0.01 31 32 33 A A A Frequencies -- 410.7428 413.7002 437.0634 Red. masses -- 4.3564 2.8769 4.3289 Frc consts -- 0.4330 0.2901 0.4872 IR Inten -- 30.6484 0.4362 44.9918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.01 0.00 0.00 -0.04 -0.01 -0.03 2 8 -0.10 0.04 0.04 -0.01 0.01 0.00 0.00 0.15 -0.10 3 6 0.01 0.09 0.00 0.00 0.01 0.00 0.05 -0.01 0.02 4 8 -0.02 0.06 0.05 0.00 0.00 0.00 0.00 -0.13 0.05 5 6 -0.03 0.08 -0.02 0.00 0.01 0.00 -0.01 0.06 0.00 6 8 -0.10 0.01 0.02 0.00 0.00 0.00 -0.04 0.04 -0.05 7 6 0.03 -0.05 -0.09 0.01 0.00 -0.01 0.03 -0.01 -0.05 8 8 -0.03 -0.05 0.02 0.00 0.00 0.00 0.00 0.03 0.01 9 6 0.12 -0.03 -0.12 0.01 0.00 -0.01 0.06 -0.03 -0.04 10 8 0.13 -0.02 -0.08 0.01 0.00 -0.01 0.18 -0.12 0.03 11 6 0.05 -0.05 0.01 0.01 0.00 0.01 -0.07 -0.02 0.14 12 6 -0.05 -0.04 -0.01 -0.01 -0.01 0.00 -0.12 0.02 -0.03 13 6 -0.07 0.01 0.04 -0.01 0.00 0.00 -0.03 -0.11 -0.07 14 6 -0.07 -0.04 0.03 0.00 0.00 0.00 -0.02 0.04 0.02 15 6 0.03 0.07 0.03 0.00 0.00 0.00 -0.02 0.02 0.05 16 6 0.06 0.02 -0.05 0.00 0.00 0.00 0.02 -0.01 -0.02 17 1 -0.15 -0.23 -0.09 -0.02 -0.02 -0.01 -0.18 -0.11 -0.10 18 1 -0.14 -0.08 0.30 -0.02 -0.01 0.02 0.00 -0.08 0.14 19 1 -0.09 0.11 0.04 -0.01 0.01 0.00 -0.05 0.08 0.03 20 1 0.07 -0.13 -0.07 0.01 -0.01 0.00 0.06 -0.07 -0.03 21 1 0.19 -0.09 -0.06 0.01 0.00 -0.01 0.05 -0.02 -0.07 22 1 0.14 0.06 -0.13 0.01 0.00 -0.01 0.00 0.01 0.03 23 1 0.05 -0.11 0.02 0.01 0.01 0.01 0.07 0.29 0.10 24 1 0.11 -0.18 0.00 0.01 -0.02 0.02 -0.17 0.00 0.38 25 1 0.16 0.08 -0.04 0.02 0.01 0.01 -0.18 -0.17 0.27 26 1 -0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.22 0.04 -0.03 27 1 -0.09 -0.09 0.00 -0.01 -0.01 0.00 0.03 0.17 0.01 28 1 -0.01 -0.07 -0.05 0.00 0.00 0.02 -0.28 0.07 -0.01 29 1 0.11 0.05 -0.08 0.00 0.00 -0.01 -0.02 0.03 0.09 30 1 0.01 0.18 0.18 0.00 0.01 0.00 -0.02 0.01 0.04 31 1 0.13 0.12 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.04 32 1 0.13 0.04 0.00 0.01 0.00 0.00 0.03 -0.02 -0.07 33 1 0.19 0.07 0.01 0.00 0.00 0.00 0.10 -0.02 0.04 34 1 0.02 0.02 -0.24 0.00 0.00 0.00 0.02 -0.02 -0.08 35 8 -0.08 -0.07 0.12 0.00 -0.02 0.01 0.12 0.06 -0.02 36 6 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 37 6 0.05 0.11 0.06 0.00 0.02 -0.01 -0.03 -0.11 -0.02 38 6 0.02 0.08 0.00 0.00 0.00 0.00 0.05 0.04 0.05 39 8 0.13 -0.11 -0.11 0.01 0.00 0.00 -0.11 0.09 0.01 40 1 0.08 0.08 0.08 0.01 0.05 -0.01 -0.05 -0.15 -0.02 41 1 -0.04 -0.05 0.00 -0.01 -0.02 0.00 0.04 0.05 0.00 42 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 43 6 0.00 -0.01 -0.01 0.03 0.21 0.01 -0.01 0.00 0.00 44 6 0.00 0.03 0.00 -0.03 -0.20 -0.01 0.00 0.01 0.00 45 6 0.00 0.03 0.00 -0.03 -0.19 0.00 0.00 0.01 0.00 46 1 0.00 -0.02 -0.01 0.07 0.48 0.02 -0.01 0.01 0.00 47 6 -0.01 -0.01 0.00 0.04 0.21 0.01 0.00 0.00 0.00 48 1 0.01 0.06 0.00 -0.07 -0.45 -0.02 0.00 0.03 0.01 49 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 50 1 0.01 0.06 0.01 -0.06 -0.41 -0.02 0.00 0.04 -0.01 51 1 -0.01 -0.03 0.00 0.07 0.44 0.02 0.01 0.01 0.00 52 1 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.00 -0.01 -0.01 53 1 0.00 0.09 0.09 0.00 0.01 -0.02 0.00 -0.04 0.00 34 35 36 A A A Frequencies -- 455.1730 461.0181 481.1934 Red. masses -- 4.0438 3.3932 4.0851 Frc consts -- 0.4936 0.4249 0.5573 IR Inten -- 64.8984 24.7193 4.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.05 -0.03 0.02 -0.02 0.04 0.00 2 8 0.02 0.01 -0.02 -0.08 -0.01 0.07 -0.01 0.06 -0.02 3 6 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.04 0.04 0.00 4 8 0.01 -0.03 0.00 -0.03 0.11 -0.01 0.02 -0.02 0.03 5 6 0.01 -0.02 -0.02 0.00 -0.03 0.03 0.06 -0.13 -0.01 6 8 0.01 -0.02 0.02 0.08 0.02 -0.10 0.15 -0.07 -0.04 7 6 -0.01 0.00 0.00 -0.03 -0.03 -0.02 -0.13 -0.06 -0.03 8 8 -0.01 -0.01 0.00 -0.03 0.10 0.03 -0.13 0.06 0.06 9 6 -0.03 0.01 0.04 0.09 -0.01 -0.08 -0.01 0.01 0.05 10 8 -0.02 0.02 0.03 0.04 -0.04 -0.08 0.03 0.08 0.04 11 6 -0.01 0.00 0.01 0.05 -0.01 -0.04 0.00 -0.04 0.05 12 6 0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.05 0.00 -0.01 13 6 0.02 -0.02 -0.02 -0.07 0.07 0.06 -0.02 -0.04 -0.01 14 6 0.00 -0.01 0.00 0.06 0.12 -0.02 0.08 0.08 -0.03 15 6 0.01 0.00 -0.01 -0.05 -0.04 0.02 -0.03 -0.06 -0.01 16 6 0.00 0.00 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.03 17 1 0.01 0.05 0.02 -0.04 -0.11 -0.04 -0.04 0.04 0.00 18 1 0.02 0.02 -0.05 -0.07 -0.04 0.11 -0.03 0.04 0.02 19 1 0.01 -0.04 0.00 0.01 -0.07 0.05 0.05 -0.26 0.11 20 1 -0.02 0.05 -0.01 0.01 -0.13 0.02 -0.07 0.01 -0.05 21 1 -0.05 0.01 0.01 0.24 -0.12 0.08 0.14 -0.15 0.09 22 1 -0.05 -0.01 0.05 0.20 0.17 -0.17 0.03 0.19 0.03 23 1 0.00 0.06 0.01 0.03 -0.19 -0.02 0.03 0.05 0.04 24 1 -0.03 0.03 0.04 0.12 -0.12 -0.12 -0.01 -0.07 0.11 25 1 -0.04 -0.04 0.05 0.17 0.16 -0.16 0.00 -0.05 0.09 26 1 -0.02 0.00 0.00 0.08 -0.02 -0.02 -0.07 0.02 -0.02 27 1 0.03 0.04 0.01 -0.13 -0.16 -0.03 0.01 0.06 0.00 28 1 -0.03 0.02 0.01 0.10 -0.09 -0.05 -0.12 0.01 -0.02 29 1 0.01 -0.01 -0.03 -0.17 -0.01 0.24 -0.19 -0.04 0.19 30 1 0.00 0.00 0.00 -0.01 -0.22 -0.15 0.02 -0.27 -0.19 31 1 0.01 0.01 -0.01 -0.13 -0.18 0.06 -0.12 -0.16 0.04 32 1 0.00 0.00 0.02 -0.11 -0.08 -0.13 -0.15 -0.08 -0.08 33 1 -0.01 0.00 0.00 -0.05 -0.12 0.04 -0.10 -0.11 0.03 34 1 0.00 0.00 0.01 0.04 -0.08 0.17 0.05 -0.10 0.24 35 8 -0.04 -0.02 0.02 0.09 -0.02 -0.02 -0.07 0.03 0.05 36 6 0.23 0.00 0.00 0.06 0.01 0.00 -0.06 0.00 -0.01 37 6 0.26 -0.06 0.08 0.04 -0.09 -0.01 -0.04 0.10 0.00 38 6 0.01 0.01 -0.03 0.00 -0.03 0.06 0.06 0.02 -0.07 39 8 0.02 0.01 -0.04 -0.06 0.01 0.13 0.07 0.00 -0.16 40 1 0.34 -0.23 0.14 0.05 -0.07 -0.01 -0.10 -0.03 0.00 41 1 0.36 0.16 0.04 0.10 0.01 0.01 -0.05 0.12 -0.02 42 6 -0.03 -0.09 0.10 0.00 0.02 0.03 -0.02 -0.11 -0.03 43 6 -0.09 0.05 -0.04 -0.03 0.00 -0.01 0.02 0.00 0.01 44 6 -0.12 0.04 0.09 -0.03 0.00 0.02 0.04 0.01 -0.02 45 6 -0.07 0.06 -0.12 -0.02 0.00 -0.03 0.02 0.05 0.04 46 1 -0.22 0.16 -0.06 -0.07 0.00 -0.02 0.08 0.08 0.03 47 6 -0.07 0.06 0.01 -0.02 0.00 0.00 0.03 0.04 0.00 48 1 -0.10 0.12 0.10 -0.03 -0.01 0.02 0.06 0.11 -0.01 49 6 -0.12 -0.05 -0.14 -0.02 0.02 -0.03 0.02 -0.08 0.04 50 1 -0.06 0.13 -0.12 -0.02 -0.02 -0.03 0.04 0.16 0.03 51 1 0.08 0.13 0.04 0.01 -0.02 0.01 0.01 0.15 0.00 52 1 -0.10 -0.12 -0.18 -0.01 0.03 -0.04 0.01 -0.13 0.04 53 1 0.24 0.13 0.21 0.02 -0.12 -0.01 0.01 0.19 0.01 37 38 39 A A A Frequencies -- 499.1095 515.2367 522.5049 Red. masses -- 3.1412 3.5706 3.5291 Frc consts -- 0.4610 0.5585 0.5677 IR Inten -- 15.2800 13.7239 19.6555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.09 -0.03 -0.06 -0.08 0.01 0.06 2 8 0.02 0.05 -0.01 0.07 0.08 0.03 -0.05 -0.06 -0.03 3 6 0.03 0.05 -0.01 0.00 0.02 -0.07 0.00 0.00 0.06 4 8 0.03 0.00 0.00 -0.01 0.07 -0.09 0.02 -0.06 0.09 5 6 0.01 -0.05 -0.01 -0.02 0.02 0.07 -0.01 0.01 -0.02 6 8 0.04 -0.02 0.02 -0.01 0.04 0.11 0.01 0.07 0.12 7 6 -0.03 0.00 0.01 0.01 0.05 0.10 0.04 -0.02 -0.01 8 8 -0.03 0.00 0.03 0.00 0.01 0.08 -0.04 0.05 0.14 9 6 -0.02 0.02 0.01 -0.02 0.03 0.00 0.06 -0.05 -0.04 10 8 0.03 0.09 0.02 0.04 0.05 0.01 0.01 -0.06 -0.04 11 6 0.00 -0.06 0.05 0.03 -0.11 0.06 -0.03 0.08 -0.04 12 6 -0.05 -0.01 -0.02 -0.12 -0.04 -0.08 0.09 0.04 0.06 13 6 -0.02 -0.06 -0.01 -0.10 -0.03 0.04 0.09 0.01 -0.03 14 6 0.03 0.00 -0.02 -0.02 -0.03 -0.10 -0.01 0.02 -0.13 15 6 0.02 -0.03 -0.03 0.09 -0.07 -0.07 0.10 -0.09 -0.08 16 6 -0.02 0.00 0.00 -0.11 0.03 -0.09 -0.13 0.04 -0.13 17 1 -0.02 -0.03 -0.04 0.10 -0.09 -0.11 -0.10 0.02 0.06 18 1 0.01 0.00 0.06 0.15 -0.08 -0.01 -0.14 0.04 0.08 19 1 0.03 -0.09 -0.01 0.01 0.03 0.02 0.02 -0.03 -0.04 20 1 -0.01 0.04 0.00 0.02 0.02 0.11 0.17 -0.07 0.01 21 1 -0.01 -0.01 -0.07 -0.11 0.07 -0.14 0.12 -0.07 0.07 22 1 -0.05 0.00 0.05 -0.10 -0.10 0.07 0.13 0.02 -0.10 23 1 0.03 0.02 0.04 0.11 -0.12 0.07 -0.09 0.10 -0.05 24 1 0.00 -0.11 0.11 0.08 -0.29 0.14 -0.08 0.24 -0.09 25 1 0.02 -0.06 0.09 0.16 0.04 0.01 -0.15 -0.06 0.01 26 1 -0.06 0.05 -0.03 0.03 0.06 -0.10 -0.03 -0.04 0.08 27 1 0.01 0.05 0.00 -0.16 -0.07 -0.12 0.15 0.09 0.10 28 1 -0.13 -0.01 -0.06 -0.19 -0.10 -0.20 0.12 0.09 0.16 29 1 -0.01 -0.03 0.02 0.13 -0.05 0.02 0.09 -0.05 0.12 30 1 0.03 -0.07 -0.05 0.10 -0.03 0.06 0.13 -0.12 0.03 31 1 0.01 -0.05 -0.03 0.23 -0.16 -0.18 0.26 -0.27 -0.21 32 1 -0.05 0.00 0.01 -0.10 0.06 0.01 -0.17 0.05 -0.05 33 1 -0.07 0.00 -0.03 -0.23 0.07 -0.21 -0.30 0.06 -0.25 34 1 0.00 0.00 0.07 -0.12 0.08 -0.02 -0.13 0.06 0.01 35 8 -0.06 0.02 -0.02 0.03 -0.05 -0.02 -0.01 0.01 -0.03 36 6 0.02 -0.06 0.02 0.00 0.03 0.00 0.00 0.00 0.00 37 6 0.05 -0.03 0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 38 6 -0.01 0.01 -0.04 -0.03 -0.02 0.03 -0.03 0.01 -0.01 39 8 0.02 -0.03 -0.02 0.01 -0.04 0.06 0.00 0.00 -0.02 40 1 0.17 0.14 0.06 -0.06 -0.02 -0.03 0.01 0.00 0.01 41 1 -0.07 -0.36 0.01 0.03 0.11 0.00 0.00 -0.01 0.00 42 6 0.05 0.25 0.04 -0.01 -0.08 -0.01 0.00 0.01 0.00 43 6 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 44 6 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.03 -0.12 -0.03 0.01 0.04 0.01 0.00 -0.01 0.00 46 1 -0.08 -0.19 -0.03 0.02 0.06 0.01 0.00 -0.01 0.00 47 6 -0.04 -0.10 0.00 0.01 0.03 0.00 0.00 0.00 0.00 48 1 -0.08 -0.27 -0.01 0.02 0.08 0.00 0.00 -0.01 0.00 49 6 -0.01 0.16 -0.03 0.00 -0.05 0.01 0.00 0.00 0.00 50 1 -0.06 -0.38 -0.03 0.02 0.13 0.01 0.00 -0.02 0.00 51 1 -0.05 -0.36 -0.01 0.02 0.12 0.00 0.00 -0.01 0.00 52 1 0.01 0.27 -0.03 0.00 -0.06 0.01 0.00 0.00 0.00 53 1 -0.04 -0.16 0.04 0.00 -0.01 -0.04 0.00 0.01 0.01 40 41 42 A A A Frequencies -- 561.3622 569.4187 616.0518 Red. masses -- 4.5136 3.7356 5.2256 Frc consts -- 0.8380 0.7136 1.1685 IR Inten -- 4.1371 5.6636 33.2749 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.07 0.02 -0.02 -0.03 0.04 -0.06 -0.09 2 8 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.02 -0.08 -0.02 3 6 0.04 0.08 0.04 -0.02 -0.03 -0.02 0.04 0.01 -0.06 4 8 0.10 0.01 0.03 -0.05 -0.01 -0.01 -0.15 -0.13 0.16 5 6 -0.06 -0.05 -0.05 0.03 0.03 0.04 0.01 -0.04 -0.05 6 8 0.01 0.01 -0.04 0.00 -0.01 0.01 0.04 -0.05 0.06 7 6 0.02 0.01 0.01 -0.01 -0.01 0.00 -0.04 0.12 -0.08 8 8 0.05 0.00 -0.03 -0.02 0.00 0.01 -0.07 -0.05 0.03 9 6 0.03 0.02 -0.07 -0.01 -0.01 0.03 -0.03 0.24 -0.09 10 8 0.02 0.10 -0.06 -0.01 -0.05 0.03 0.19 0.09 0.03 11 6 -0.02 -0.08 0.05 0.01 0.04 -0.02 0.02 0.16 -0.08 12 6 0.02 0.04 0.01 -0.01 -0.01 0.00 -0.04 -0.03 0.00 13 6 0.06 -0.09 -0.03 -0.03 0.04 0.01 -0.05 0.09 -0.01 14 6 0.03 0.01 0.02 -0.01 0.00 -0.01 0.02 -0.08 0.02 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.05 -0.06 16 6 0.04 -0.01 0.04 -0.02 0.00 -0.02 0.04 -0.01 0.07 17 1 -0.11 -0.04 0.01 0.05 0.02 -0.01 0.07 -0.12 -0.14 18 1 -0.10 0.04 0.22 0.04 -0.02 -0.10 -0.02 -0.04 -0.02 19 1 0.05 -0.07 -0.19 -0.03 0.04 0.11 0.04 -0.13 -0.02 20 1 0.02 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.17 -0.10 21 1 0.02 0.01 -0.13 0.00 -0.02 0.06 -0.12 0.28 -0.28 22 1 0.02 -0.04 -0.07 -0.01 0.02 0.04 -0.20 0.19 0.07 23 1 -0.03 0.02 0.03 0.01 0.00 -0.02 0.01 0.16 -0.08 24 1 -0.05 -0.02 0.07 0.02 0.02 -0.03 0.02 0.17 -0.08 25 1 -0.08 -0.17 0.13 0.03 0.08 -0.06 0.02 0.17 -0.10 26 1 -0.08 0.06 0.01 0.03 -0.03 0.00 -0.04 -0.12 0.01 27 1 0.18 0.19 0.06 -0.08 -0.08 -0.03 -0.18 -0.17 -0.02 28 1 -0.14 0.08 0.03 0.06 -0.03 -0.01 0.16 -0.04 0.06 29 1 -0.02 0.00 -0.04 0.00 0.00 0.02 0.05 -0.07 -0.16 30 1 -0.01 -0.01 -0.06 0.00 0.00 0.02 0.02 -0.01 -0.06 31 1 -0.06 0.04 0.04 0.02 -0.02 -0.01 0.00 0.03 -0.03 32 1 0.04 -0.01 0.04 -0.02 0.00 -0.02 0.06 0.01 0.16 33 1 0.04 -0.01 0.05 -0.02 0.00 -0.02 -0.01 0.03 0.02 34 1 0.04 -0.01 0.04 -0.02 0.00 -0.02 0.03 0.01 0.08 35 8 -0.13 0.04 -0.11 0.06 0.00 0.04 -0.02 0.01 0.01 36 6 0.02 0.06 0.15 -0.01 -0.03 0.29 0.00 0.02 0.00 37 6 -0.04 0.03 -0.03 -0.05 0.01 0.00 -0.01 -0.02 -0.01 38 6 -0.17 -0.07 -0.01 0.09 0.05 0.01 0.02 -0.04 0.00 39 8 0.02 -0.12 0.19 -0.01 0.04 -0.10 -0.01 -0.04 0.10 40 1 -0.28 0.20 -0.16 -0.45 0.18 -0.20 0.00 0.03 -0.02 41 1 0.02 0.09 0.15 -0.06 -0.07 0.27 0.00 0.00 0.00 42 6 0.06 -0.09 0.02 0.15 -0.02 0.06 -0.01 -0.01 0.00 43 6 0.06 -0.03 -0.06 0.13 -0.01 -0.12 0.00 -0.01 0.00 44 6 -0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 45 6 0.04 0.04 -0.03 0.05 -0.01 -0.07 0.00 0.01 0.00 46 1 0.04 0.06 -0.07 0.05 0.01 -0.14 0.00 0.01 0.00 47 6 -0.04 0.04 0.01 -0.10 0.01 0.02 0.00 0.01 0.00 48 1 -0.03 0.10 -0.12 -0.08 0.04 -0.22 0.00 0.02 0.00 49 6 -0.07 -0.04 -0.05 -0.13 0.03 -0.09 0.00 -0.01 0.00 50 1 0.08 0.15 0.06 0.11 -0.04 0.11 0.00 0.04 0.00 51 1 0.00 0.16 0.02 -0.04 0.01 0.03 0.01 0.04 0.00 52 1 -0.09 -0.05 -0.03 -0.15 0.05 -0.07 0.00 -0.01 0.00 53 1 0.12 -0.19 -0.25 0.31 -0.10 -0.30 -0.05 -0.11 -0.04 43 44 45 A A A Frequencies -- 631.9791 634.7717 652.3986 Red. masses -- 5.0748 6.4228 4.4586 Frc consts -- 1.1942 1.5248 1.1181 IR Inten -- 15.4970 0.0561 16.0527 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.05 0.00 0.00 0.00 0.01 -0.01 0.00 2 8 0.04 -0.08 -0.03 0.00 0.00 0.00 0.03 -0.01 0.00 3 6 0.03 0.10 -0.05 0.00 0.00 0.00 -0.05 0.03 -0.01 4 8 -0.11 -0.10 0.12 0.00 0.00 0.00 -0.02 -0.02 -0.03 5 6 -0.05 0.00 0.15 0.00 0.00 0.00 -0.11 0.16 0.10 6 8 -0.03 0.02 -0.08 0.00 0.00 0.00 -0.02 0.17 -0.08 7 6 -0.02 -0.08 0.25 0.00 0.00 0.00 -0.14 -0.02 0.06 8 8 0.09 0.06 -0.07 0.00 0.00 0.00 -0.07 -0.05 0.05 9 6 0.08 -0.17 0.09 0.00 0.00 0.00 -0.02 -0.01 -0.02 10 8 0.10 0.11 0.02 0.00 0.00 0.00 0.02 -0.07 0.00 11 6 0.02 0.10 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.01 12 6 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.04 0.01 0.01 13 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.02 -0.01 0.00 14 6 0.00 0.10 -0.02 0.00 0.00 0.00 0.12 -0.04 0.01 15 6 -0.04 0.05 0.07 0.00 0.00 0.00 0.10 -0.11 -0.18 16 6 -0.04 0.01 -0.07 0.00 0.00 0.00 0.14 -0.01 0.21 17 1 0.10 -0.17 -0.15 0.00 0.00 0.00 0.02 -0.06 -0.04 18 1 0.01 -0.04 0.09 0.00 0.00 0.01 0.02 -0.03 0.05 19 1 -0.04 0.11 0.04 0.01 0.00 -0.01 -0.13 0.13 0.14 20 1 -0.18 -0.18 0.28 0.00 0.00 0.00 -0.20 -0.18 0.11 21 1 0.06 -0.25 -0.17 0.00 0.00 -0.01 0.05 -0.07 0.04 22 1 0.00 -0.35 0.15 0.00 0.00 0.00 0.00 0.09 -0.04 23 1 0.02 0.16 -0.06 0.00 0.00 0.00 -0.02 -0.01 0.01 24 1 0.00 0.12 -0.03 0.00 0.00 0.00 -0.02 0.02 0.00 25 1 0.00 0.08 -0.03 0.00 0.00 0.00 -0.04 -0.06 0.02 26 1 -0.06 -0.08 0.00 0.00 0.00 0.00 0.05 0.02 0.01 27 1 -0.10 -0.09 -0.01 0.00 0.00 0.00 0.05 0.02 0.01 28 1 0.08 -0.03 0.03 0.00 0.00 0.00 0.03 0.01 0.00 29 1 -0.07 0.08 0.19 0.00 0.00 0.00 0.09 -0.13 -0.29 30 1 -0.02 0.01 0.05 0.00 0.00 0.00 0.09 -0.15 -0.33 31 1 -0.03 -0.02 0.06 0.00 0.00 0.00 -0.03 -0.02 -0.08 32 1 -0.08 -0.02 -0.18 0.00 0.00 0.00 0.15 0.02 0.32 33 1 0.02 -0.04 -0.01 0.00 0.00 0.00 0.03 0.02 0.12 34 1 -0.02 -0.03 -0.07 0.00 0.00 0.00 0.15 0.02 0.33 35 8 -0.05 -0.03 -0.09 0.00 0.00 0.00 0.01 -0.04 -0.06 36 6 0.00 0.00 -0.01 0.02 0.01 -0.04 0.00 -0.01 0.00 37 6 0.01 0.03 0.01 0.03 -0.01 -0.02 0.00 0.01 0.00 38 6 -0.10 0.02 -0.03 -0.01 0.00 0.00 -0.10 0.08 0.02 39 8 0.05 -0.03 -0.05 0.00 0.00 0.01 0.02 0.00 -0.06 40 1 0.03 0.00 0.02 0.08 -0.04 0.00 0.02 -0.02 0.02 41 1 0.01 0.00 -0.01 0.01 0.02 -0.05 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.08 0.00 -0.10 0.00 0.00 0.00 43 6 0.00 0.00 0.01 -0.05 0.02 -0.30 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.31 -0.05 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.36 0.05 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 0.11 0.00 -0.27 0.00 -0.01 0.00 47 6 0.00 0.00 0.00 0.03 -0.02 0.36 0.00 0.00 0.00 48 1 0.00 -0.01 0.01 0.25 -0.05 -0.14 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 -0.09 0.01 0.11 0.00 0.00 0.00 50 1 0.00 -0.01 0.00 -0.31 0.04 0.15 0.00 -0.02 0.00 51 1 0.00 -0.01 0.00 -0.13 0.00 0.32 0.00 -0.02 0.00 52 1 0.00 0.00 0.00 0.20 -0.02 -0.21 0.00 0.00 0.00 53 1 0.01 0.06 0.03 0.00 0.00 0.01 0.02 0.08 0.03 46 47 48 A A A Frequencies -- 676.9922 703.3019 742.9614 Red. masses -- 4.4555 2.0463 3.7255 Frc consts -- 1.2031 0.5963 1.2116 IR Inten -- 5.4653 49.6436 11.5340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 -0.16 0.00 0.00 0.00 0.00 0.02 0.10 2 8 -0.14 0.09 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.04 -0.02 -0.14 0.00 0.00 0.00 0.01 -0.05 0.04 4 8 -0.05 -0.08 -0.08 0.00 0.00 0.00 0.05 0.05 0.04 5 6 0.02 -0.02 0.09 0.00 0.00 -0.01 0.02 -0.02 0.17 6 8 0.01 -0.06 0.00 0.00 0.01 0.00 0.01 -0.14 0.01 7 6 -0.02 0.04 0.09 0.00 -0.01 -0.01 -0.05 0.10 0.14 8 8 0.02 0.01 -0.02 0.00 0.00 0.00 0.06 0.05 -0.02 9 6 0.00 0.07 -0.02 0.00 -0.01 0.01 -0.04 0.17 -0.14 10 8 0.10 0.02 0.01 0.00 0.00 0.01 0.02 -0.13 -0.07 11 6 -0.05 -0.13 0.08 0.00 0.00 0.00 0.00 0.02 -0.02 12 6 0.26 0.10 0.09 0.00 0.00 0.00 -0.05 -0.02 -0.02 13 6 0.05 0.01 0.12 0.00 0.00 0.00 0.01 -0.02 -0.03 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 15 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 17 1 -0.06 -0.04 -0.19 0.01 0.00 -0.01 -0.06 0.08 0.15 18 1 -0.09 -0.04 -0.17 0.00 0.00 -0.01 -0.01 0.04 0.06 19 1 0.01 0.01 0.08 -0.01 0.01 0.01 0.04 0.03 0.11 20 1 -0.10 -0.01 0.10 0.01 0.00 -0.01 -0.13 -0.11 0.20 21 1 -0.05 0.08 -0.18 0.00 -0.02 0.01 0.02 0.18 0.03 22 1 -0.09 -0.02 0.06 0.00 -0.01 0.01 0.04 0.26 -0.22 23 1 -0.16 -0.30 0.10 0.00 0.00 0.00 0.03 0.08 -0.02 24 1 -0.07 0.06 -0.08 0.00 0.00 0.00 0.00 -0.01 0.03 25 1 -0.15 -0.23 0.05 0.00 0.00 0.00 0.01 0.02 0.01 26 1 0.38 0.14 0.09 0.00 0.00 0.00 -0.13 -0.02 -0.02 27 1 0.26 0.11 0.05 0.00 -0.01 0.00 0.00 0.02 0.02 28 1 0.23 0.09 0.06 0.01 0.00 0.00 -0.09 0.00 0.00 29 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 30 1 -0.02 0.02 0.04 0.00 0.00 0.00 -0.02 0.03 0.04 31 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.02 32 1 -0.02 0.00 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 34 1 -0.02 0.00 -0.04 0.00 0.00 0.00 -0.03 0.01 -0.05 35 8 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.06 36 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.05 0.00 37 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.04 -0.01 38 6 0.01 0.00 -0.01 0.01 0.01 0.00 -0.07 -0.07 -0.01 39 8 0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 0.03 -0.09 40 1 0.00 -0.01 0.00 0.06 0.09 0.01 -0.07 -0.17 0.00 41 1 0.00 0.01 0.00 -0.02 -0.08 -0.01 0.06 0.20 0.01 42 6 0.00 0.00 0.00 0.02 0.12 0.01 0.00 -0.02 0.00 43 6 0.00 0.00 0.00 -0.01 -0.10 0.00 0.01 0.03 0.00 44 6 0.00 0.00 0.00 -0.02 -0.09 0.00 0.00 0.03 0.00 45 6 0.00 0.00 0.00 0.03 0.16 0.00 0.01 0.01 0.00 46 1 0.00 -0.02 0.00 -0.08 -0.51 -0.02 -0.02 -0.18 -0.01 47 6 0.00 0.00 0.00 0.02 0.15 0.01 0.00 0.01 0.01 48 1 0.00 -0.01 0.00 -0.09 -0.50 -0.02 -0.03 -0.16 -0.01 49 6 0.00 0.00 0.00 -0.02 -0.09 -0.01 0.00 0.04 0.00 50 1 0.00 -0.03 0.00 0.00 -0.07 0.00 -0.03 -0.27 0.00 51 1 0.00 -0.02 0.00 -0.01 -0.08 0.00 -0.04 -0.26 -0.01 52 1 0.00 -0.02 0.00 -0.09 -0.57 -0.03 -0.04 -0.24 -0.01 53 1 0.01 0.03 0.01 -0.08 -0.11 0.00 0.15 0.31 0.05 49 50 51 A A A Frequencies -- 763.0390 801.6092 811.9087 Red. masses -- 1.5906 3.8602 5.4822 Frc consts -- 0.5456 1.4615 2.1292 IR Inten -- 121.5456 11.5664 13.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 -0.02 -0.03 0.01 0.06 0.10 2 8 0.00 0.00 0.00 -0.02 0.01 0.00 0.07 -0.04 -0.01 3 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.07 0.09 -0.01 4 8 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.09 0.00 -0.05 5 6 -0.03 -0.01 -0.06 -0.04 -0.02 -0.03 0.17 0.10 0.11 6 8 0.00 0.04 0.00 -0.02 0.03 0.00 0.25 0.12 -0.10 7 6 0.02 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.06 8 8 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.09 -0.19 0.06 9 6 0.02 -0.04 0.03 0.01 -0.01 0.01 -0.01 0.04 -0.02 10 8 0.00 0.04 0.01 0.00 0.02 -0.01 0.00 -0.04 0.02 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 0.00 13 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.03 -0.03 -0.05 14 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.11 0.02 15 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.08 0.05 0.14 16 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.09 -0.02 -0.12 17 1 0.01 -0.02 -0.03 -0.01 0.02 0.00 0.01 -0.08 0.00 18 1 0.00 -0.01 -0.02 0.01 -0.01 -0.07 -0.02 0.04 0.26 19 1 -0.02 -0.04 -0.05 -0.02 -0.02 -0.06 0.22 -0.16 0.23 20 1 0.04 0.04 -0.05 0.01 0.03 0.01 -0.07 -0.06 -0.05 21 1 -0.01 -0.03 -0.03 0.00 -0.01 -0.04 -0.07 0.12 0.01 22 1 -0.01 -0.08 0.05 0.00 -0.05 0.01 -0.05 0.04 0.02 23 1 0.00 -0.02 0.01 0.00 -0.02 0.01 0.01 0.06 -0.01 24 1 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.04 25 1 0.00 0.00 -0.01 0.01 0.02 -0.02 -0.03 -0.09 0.06 26 1 0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 27 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.01 0.01 28 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.01 29 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.03 -0.02 30 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.12 0.16 0.17 31 1 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.14 0.19 0.21 32 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 -0.02 33 1 0.00 0.00 0.01 0.01 0.00 0.02 -0.10 0.06 -0.17 34 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.15 0.05 -0.24 35 8 0.01 0.00 0.02 0.01 0.02 0.02 -0.02 -0.04 -0.08 36 6 -0.02 -0.05 0.02 -0.07 0.00 -0.19 0.00 0.03 -0.04 37 6 0.01 0.02 -0.01 -0.09 0.05 -0.06 -0.02 0.00 -0.01 38 6 0.00 -0.02 0.02 0.00 -0.05 0.01 -0.04 0.10 0.01 39 8 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.02 0.04 40 1 -0.15 -0.19 -0.04 0.20 -0.21 0.12 0.08 0.07 0.02 41 1 0.09 0.30 0.03 -0.05 0.03 -0.20 -0.02 -0.05 -0.04 42 6 -0.02 -0.10 -0.01 0.03 -0.03 0.03 -0.01 -0.06 0.00 43 6 0.01 0.08 0.00 0.15 -0.01 -0.05 0.03 0.02 -0.01 44 6 0.02 0.08 -0.01 -0.06 0.01 0.18 -0.01 0.02 0.03 45 6 -0.01 0.01 0.01 0.20 -0.03 -0.07 0.04 0.00 -0.01 46 1 -0.03 -0.21 -0.01 0.05 -0.02 -0.08 0.01 -0.01 -0.01 47 6 0.00 0.00 -0.01 -0.05 -0.01 0.22 -0.01 0.00 0.04 48 1 -0.02 -0.17 -0.03 -0.09 0.01 0.13 -0.01 0.01 0.03 49 6 0.02 0.09 0.01 -0.11 0.03 -0.11 -0.01 0.03 -0.02 50 1 -0.08 -0.48 -0.02 0.28 -0.06 0.17 0.03 -0.15 0.02 51 1 -0.09 -0.46 -0.04 0.21 -0.06 0.29 0.02 -0.12 0.05 52 1 -0.06 -0.40 -0.01 -0.10 0.03 -0.12 -0.04 -0.12 -0.03 53 1 0.16 0.20 -0.01 -0.41 0.22 0.24 -0.13 -0.07 0.02 52 53 54 A A A Frequencies -- 814.7950 827.2656 840.1109 Red. masses -- 5.1266 6.8428 1.9056 Frc consts -- 2.0053 2.7591 0.7924 IR Inten -- 50.1989 5.1671 32.2016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.06 -0.03 0.05 0.24 0.00 -0.03 -0.05 2 8 -0.11 0.07 0.06 -0.06 0.09 0.27 -0.03 0.02 0.00 3 6 0.08 -0.18 0.02 -0.07 -0.05 -0.02 0.03 -0.03 0.00 4 8 0.17 -0.03 0.05 0.07 -0.28 -0.31 0.06 0.02 0.05 5 6 -0.01 0.00 -0.03 -0.01 0.01 0.03 0.03 0.03 0.02 6 8 0.11 0.25 -0.06 -0.04 -0.05 0.01 -0.01 0.00 0.00 7 6 -0.06 0.02 0.14 0.02 -0.03 -0.03 -0.02 0.00 0.03 8 8 -0.04 -0.14 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 9 6 0.04 -0.01 -0.01 0.05 0.01 -0.05 -0.02 -0.01 0.01 10 8 0.02 0.05 -0.06 0.06 0.09 0.04 -0.01 -0.02 -0.01 11 6 0.01 0.07 -0.02 0.05 0.17 -0.10 0.00 0.01 0.00 12 6 -0.07 -0.03 -0.01 -0.08 -0.04 -0.02 -0.01 -0.01 0.00 13 6 -0.03 0.03 0.06 0.02 -0.05 0.00 -0.01 0.01 0.02 14 6 -0.05 -0.06 0.02 0.02 0.04 -0.01 -0.01 -0.01 0.00 15 6 -0.03 0.00 0.05 0.01 0.01 -0.01 0.00 -0.01 -0.01 16 6 -0.03 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 17 1 -0.02 0.21 0.15 0.11 0.17 0.35 0.01 0.03 -0.01 18 1 0.05 -0.04 -0.40 0.06 0.06 0.03 0.01 -0.02 -0.13 19 1 0.09 -0.12 -0.08 -0.05 0.06 0.06 0.00 0.10 0.01 20 1 -0.16 0.01 0.14 0.02 -0.10 -0.01 -0.06 -0.02 0.04 21 1 0.02 -0.04 -0.18 0.00 0.01 -0.20 0.04 -0.06 0.06 22 1 0.03 -0.18 -0.03 -0.04 -0.07 0.05 0.02 0.04 -0.03 23 1 0.00 -0.02 -0.01 0.00 0.23 -0.11 0.00 -0.01 0.00 24 1 0.04 0.05 -0.07 0.02 0.31 -0.14 0.01 0.00 -0.01 25 1 0.04 0.13 -0.08 -0.03 0.09 -0.07 0.01 0.03 -0.02 26 1 -0.09 0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.00 0.00 27 1 -0.04 0.00 0.00 -0.11 -0.05 -0.06 0.01 0.02 0.01 28 1 -0.14 -0.02 -0.02 -0.14 -0.07 -0.08 -0.05 0.00 0.00 29 1 0.05 -0.02 -0.09 -0.03 0.02 0.06 0.02 -0.01 -0.02 30 1 -0.07 0.13 0.11 0.03 -0.05 -0.04 0.00 0.01 0.01 31 1 -0.04 0.11 0.07 0.01 -0.04 -0.02 0.01 0.00 -0.01 32 1 0.07 0.02 0.06 -0.04 -0.01 -0.05 0.02 0.00 0.02 33 1 0.00 0.05 -0.04 -0.01 -0.03 0.01 0.02 0.00 0.01 34 1 -0.09 0.04 -0.17 0.04 -0.02 0.08 0.00 0.00 -0.01 35 8 -0.02 0.04 0.01 -0.02 -0.01 -0.03 -0.03 0.00 -0.02 36 6 0.00 -0.04 0.03 0.01 0.03 -0.01 0.05 0.13 0.00 37 6 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.03 38 6 0.03 -0.18 -0.04 0.01 0.06 -0.01 0.05 0.01 -0.05 39 8 0.01 0.04 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 40 1 -0.09 -0.09 -0.02 0.06 0.10 0.01 0.19 0.43 0.02 41 1 0.04 0.09 0.04 -0.03 -0.08 -0.01 -0.13 -0.39 -0.02 42 6 0.01 0.08 0.00 -0.01 -0.04 0.00 -0.03 -0.14 -0.01 43 6 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.00 44 6 0.01 -0.03 -0.03 0.00 0.02 0.01 0.00 0.05 0.01 45 6 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 46 1 -0.01 -0.02 0.01 0.01 0.03 0.00 0.03 0.17 0.01 47 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 48 1 0.01 0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.06 0.01 49 6 0.01 -0.04 0.01 0.00 0.02 0.00 0.01 0.06 0.00 50 1 -0.02 0.14 -0.02 0.00 -0.06 0.00 -0.02 -0.14 -0.01 51 1 -0.01 0.15 -0.04 -0.01 -0.09 0.01 -0.04 -0.30 -0.01 52 1 0.03 0.13 0.02 -0.01 -0.08 -0.01 -0.03 -0.25 -0.01 53 1 0.16 0.15 -0.01 -0.07 -0.11 -0.01 -0.24 -0.46 -0.06 55 56 57 A A A Frequencies -- 870.2368 872.3297 881.5759 Red. masses -- 1.3980 2.4659 2.5203 Frc consts -- 0.6238 1.1056 1.1541 IR Inten -- 5.5235 32.8952 75.7937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 0.05 0.01 -0.09 -0.02 0.04 0.05 2 8 0.03 -0.01 -0.04 -0.09 0.04 0.14 0.05 -0.02 -0.07 3 6 -0.02 -0.02 0.02 0.05 0.11 -0.06 0.01 0.01 0.01 4 8 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 -0.07 -0.05 5 6 -0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.05 -0.03 6 8 0.00 0.01 0.00 0.03 0.01 -0.01 0.05 0.05 -0.02 7 6 0.01 0.00 0.01 -0.02 0.02 0.00 -0.06 -0.03 0.01 8 8 0.00 -0.03 0.00 0.02 0.06 0.00 0.08 0.16 0.00 9 6 0.02 0.02 -0.02 -0.06 -0.03 0.06 -0.07 -0.04 -0.02 10 8 0.01 0.02 0.00 -0.03 -0.08 -0.01 0.03 0.03 0.01 11 6 -0.01 -0.02 0.01 0.03 0.04 -0.05 -0.01 0.00 0.03 12 6 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.01 0.03 0.03 13 6 -0.01 0.02 0.01 0.05 -0.08 -0.06 -0.04 0.05 0.05 14 6 0.01 0.02 -0.01 -0.04 -0.05 0.02 -0.09 -0.10 0.05 15 6 0.00 0.01 0.01 0.00 -0.03 0.00 -0.01 -0.07 -0.02 16 6 0.00 0.01 -0.01 -0.02 -0.02 0.01 -0.04 -0.05 0.03 17 1 -0.07 0.06 0.08 0.26 -0.28 -0.31 -0.15 0.03 0.04 18 1 -0.01 0.01 0.00 0.00 -0.02 0.14 -0.07 0.05 0.15 19 1 -0.03 -0.02 0.00 0.03 -0.09 -0.02 0.05 -0.14 -0.02 20 1 0.01 -0.01 0.01 0.01 0.12 -0.02 0.01 -0.05 0.02 21 1 -0.02 0.05 -0.08 0.02 -0.07 0.21 0.19 -0.27 0.12 22 1 -0.01 -0.05 0.01 0.01 0.12 0.00 0.03 0.26 -0.08 23 1 0.00 -0.04 0.02 0.01 0.19 -0.07 -0.02 -0.13 0.04 24 1 0.00 -0.04 0.01 -0.01 0.12 -0.02 0.01 -0.03 -0.02 25 1 0.00 0.00 0.00 -0.03 -0.05 0.05 0.02 0.07 -0.06 26 1 0.07 0.01 0.01 -0.25 -0.03 -0.03 0.24 0.03 0.03 27 1 -0.05 -0.03 -0.03 0.22 0.13 0.11 -0.20 -0.12 -0.11 28 1 0.04 -0.01 -0.01 -0.12 0.04 0.06 0.09 -0.05 -0.07 29 1 -0.02 0.01 0.03 0.07 -0.05 -0.11 0.17 -0.11 -0.25 30 1 0.01 -0.01 -0.01 -0.03 0.06 0.05 -0.06 0.14 0.11 31 1 -0.01 0.00 0.01 0.02 0.03 -0.01 0.06 0.05 -0.05 32 1 -0.03 0.00 -0.03 0.09 0.02 0.09 0.23 0.04 0.23 33 1 -0.02 -0.01 -0.01 0.05 0.04 0.01 0.12 0.11 0.03 34 1 0.02 -0.01 0.04 -0.07 0.03 -0.14 -0.17 0.09 -0.35 35 8 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 36 6 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 38 6 -0.01 -0.02 0.01 0.00 0.03 0.01 0.02 -0.01 -0.01 39 8 0.00 0.01 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 40 1 -0.01 -0.04 0.00 -0.05 -0.11 -0.01 -0.01 -0.01 0.00 41 1 0.00 0.00 0.01 0.03 0.09 0.00 -0.01 -0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 6 -0.01 -0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 44 6 0.01 0.08 0.00 0.01 0.04 0.00 0.00 0.00 0.00 45 6 -0.01 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 46 1 0.08 0.48 0.02 0.03 0.21 0.01 0.00 0.01 0.00 47 6 0.01 0.07 0.00 0.00 0.03 0.00 0.00 0.00 0.00 48 1 -0.08 -0.50 -0.03 -0.04 -0.25 -0.01 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 0.07 0.46 0.02 0.04 0.24 0.01 0.00 0.00 0.00 51 1 -0.07 -0.44 -0.02 -0.03 -0.19 -0.01 0.00 -0.01 0.00 52 1 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 53 1 0.03 0.05 0.01 0.03 0.07 0.01 -0.01 -0.03 -0.01 58 59 60 A A A Frequencies -- 887.4635 894.5515 920.3352 Red. masses -- 4.0323 2.6911 3.5204 Frc consts -- 1.8711 1.2688 1.7568 IR Inten -- 48.3646 120.5728 52.1347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.13 0.00 -0.09 0.04 0.01 -0.04 -0.07 2 8 0.00 0.02 -0.03 -0.01 0.01 0.05 0.00 0.01 0.02 3 6 -0.02 -0.02 0.02 -0.07 -0.09 0.03 -0.03 0.02 0.02 4 8 0.17 -0.05 0.07 -0.12 0.11 0.03 0.01 0.00 0.01 5 6 0.12 0.13 0.12 0.05 0.03 0.04 -0.16 -0.10 -0.01 6 8 -0.02 -0.07 -0.01 -0.02 0.02 -0.01 -0.02 0.06 -0.02 7 6 0.04 -0.08 -0.16 0.00 -0.06 -0.05 -0.04 -0.12 -0.07 8 8 0.00 0.04 0.03 0.01 0.08 0.00 0.20 -0.06 0.08 9 6 -0.05 -0.02 -0.01 0.02 -0.02 -0.06 -0.10 0.09 -0.09 10 8 -0.04 0.05 0.06 0.04 0.12 0.05 -0.01 0.03 0.08 11 6 0.00 0.06 0.01 0.01 -0.06 -0.02 0.00 0.01 -0.01 12 6 -0.04 -0.01 0.03 0.04 -0.01 -0.05 0.01 -0.01 0.00 13 6 -0.04 0.04 0.10 0.05 -0.04 -0.12 0.00 -0.01 0.00 14 6 0.01 -0.01 0.00 -0.04 -0.03 0.02 0.10 0.01 -0.04 15 6 0.00 0.01 0.00 0.00 -0.03 -0.03 -0.04 0.07 0.07 16 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.02 -0.03 -0.07 17 1 -0.01 0.03 -0.06 0.12 0.26 0.31 0.09 -0.02 -0.05 18 1 0.05 -0.08 -0.28 0.15 -0.05 -0.43 0.07 -0.06 -0.15 19 1 0.00 0.19 0.26 0.00 0.07 0.10 -0.15 -0.23 0.07 20 1 0.05 -0.25 -0.10 0.00 -0.22 0.00 0.15 -0.29 0.00 21 1 0.04 -0.07 0.15 0.11 -0.14 -0.12 0.04 0.01 0.12 22 1 -0.01 0.19 -0.02 -0.01 0.07 -0.01 -0.06 0.40 -0.09 23 1 -0.01 -0.11 0.03 0.02 0.16 -0.04 0.01 0.04 -0.02 24 1 0.04 0.03 -0.07 -0.04 -0.04 0.10 0.00 0.01 0.00 25 1 0.05 0.15 -0.11 -0.06 -0.18 0.14 0.01 0.01 0.00 26 1 0.12 0.08 0.01 -0.29 -0.09 -0.02 -0.02 0.02 0.00 27 1 -0.08 -0.02 -0.07 0.21 0.10 0.14 0.06 0.04 0.02 28 1 -0.14 -0.05 -0.09 0.06 0.09 0.13 -0.05 0.00 0.00 29 1 -0.02 0.01 0.03 0.07 -0.04 -0.08 -0.07 0.09 0.16 30 1 0.00 -0.01 0.00 -0.02 0.04 0.04 -0.02 0.03 0.07 31 1 0.00 -0.02 0.00 0.06 -0.02 -0.06 -0.05 0.03 0.08 32 1 -0.01 0.00 0.00 0.09 0.01 0.07 0.02 0.04 0.20 33 1 -0.03 0.00 -0.04 0.08 0.03 0.05 -0.26 0.10 -0.34 34 1 0.00 0.01 0.01 -0.05 0.02 -0.13 -0.03 0.11 0.09 35 8 -0.08 -0.04 -0.14 -0.01 -0.01 -0.01 0.04 0.01 0.05 36 6 -0.02 -0.07 -0.01 0.00 -0.01 0.00 0.01 0.04 0.01 37 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 38 6 -0.01 0.12 -0.02 0.05 -0.04 -0.03 -0.08 0.03 0.05 39 8 -0.02 -0.05 0.09 -0.01 0.01 0.02 0.02 0.01 -0.06 40 1 -0.07 -0.17 -0.01 -0.01 -0.01 0.00 0.03 0.03 0.01 41 1 0.10 0.31 0.00 0.01 0.05 0.00 -0.05 -0.20 0.01 42 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 43 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 46 1 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 48 1 -0.02 -0.17 0.01 0.00 -0.02 0.00 0.01 0.05 -0.01 49 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 1 0.04 0.18 0.01 0.01 0.02 0.00 -0.02 -0.06 -0.01 51 1 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 52 1 0.01 0.09 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 53 1 0.11 0.24 0.03 0.01 0.02 0.00 -0.04 -0.05 0.00 61 62 63 A A A Frequencies -- 939.6345 942.6693 955.7819 Red. masses -- 1.5701 1.4842 1.7961 Frc consts -- 0.8168 0.7771 0.9667 IR Inten -- 6.7679 12.8947 22.4753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 0.03 2 8 0.01 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 4 8 0.01 0.01 0.01 0.03 -0.01 0.00 -0.03 0.00 -0.01 5 6 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.02 0.02 -0.05 6 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.02 7 6 0.03 -0.02 -0.03 0.00 -0.01 -0.01 -0.06 0.00 0.06 8 8 0.01 0.00 0.01 0.02 -0.01 0.01 0.04 -0.04 0.02 9 6 0.02 0.02 -0.02 -0.01 0.01 0.00 -0.07 0.00 0.00 10 8 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.03 -0.01 -0.01 11 6 -0.02 0.03 -0.03 0.05 -0.06 0.07 -0.01 0.00 -0.01 12 6 0.03 -0.03 0.03 -0.07 0.05 -0.08 0.02 0.00 0.01 13 6 -0.02 -0.03 0.02 0.04 0.08 -0.02 -0.01 -0.01 -0.01 14 6 0.00 0.03 0.08 0.02 0.02 0.03 0.06 0.02 0.01 15 6 0.09 -0.05 -0.01 0.04 -0.02 0.01 0.04 0.01 0.03 16 6 -0.10 0.05 -0.02 -0.04 0.02 -0.02 -0.02 0.02 -0.04 17 1 0.01 0.01 -0.01 0.04 -0.03 -0.02 -0.02 0.02 0.04 18 1 0.02 -0.02 -0.06 0.03 -0.01 0.00 -0.02 0.02 0.03 19 1 -0.02 -0.09 0.04 -0.02 -0.01 0.02 -0.03 0.14 -0.08 20 1 0.05 -0.04 -0.02 0.02 -0.02 -0.01 -0.05 0.03 0.05 21 1 -0.05 0.09 -0.04 -0.01 0.02 0.03 0.10 -0.16 0.09 22 1 -0.01 -0.04 0.02 0.00 0.03 -0.01 0.02 0.17 -0.07 23 1 0.08 0.10 -0.03 -0.21 -0.26 0.09 0.04 0.05 -0.02 24 1 0.00 -0.09 0.06 0.00 0.27 -0.17 -0.01 -0.06 0.05 25 1 0.07 0.12 -0.02 -0.18 -0.29 0.04 0.03 0.03 0.01 26 1 0.11 0.12 0.00 -0.28 -0.28 -0.01 0.04 0.03 0.00 27 1 0.13 0.10 -0.01 -0.29 -0.21 0.04 0.03 0.02 0.00 28 1 -0.18 -0.03 -0.07 0.38 0.08 0.16 -0.01 0.00 -0.01 29 1 -0.01 -0.13 -0.31 -0.02 -0.05 -0.12 -0.05 -0.02 -0.06 30 1 0.04 -0.10 -0.36 0.02 -0.05 -0.17 0.02 -0.05 -0.16 31 1 -0.21 0.18 0.22 -0.11 0.09 0.12 -0.14 0.11 0.17 32 1 -0.06 -0.03 -0.36 -0.04 -0.01 -0.16 -0.06 -0.01 -0.11 33 1 0.24 -0.06 0.26 0.07 -0.03 0.08 -0.03 -0.01 -0.03 34 1 -0.07 -0.09 -0.32 -0.03 -0.03 -0.11 0.00 -0.01 -0.01 35 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 36 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 38 6 -0.05 0.01 0.03 -0.01 0.01 0.00 0.10 0.02 -0.05 39 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.04 40 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.11 -0.01 41 1 -0.02 -0.10 0.00 0.00 -0.01 0.00 0.04 0.22 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.08 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 46 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.07 -0.46 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.01 0.03 0.00 0.00 0.00 0.00 -0.07 -0.43 -0.02 49 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.01 50 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.03 0.11 0.00 51 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.08 0.02 52 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.06 0.41 0.01 53 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.13 -0.05 64 65 66 A A A Frequencies -- 961.1175 988.2427 1000.0693 Red. masses -- 1.8357 3.0040 2.5088 Frc consts -- 0.9991 1.7285 1.4783 IR Inten -- 29.0127 72.4848 61.0453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 0.03 0.04 -0.04 -0.07 0.02 2 8 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 -0.01 3 6 -0.02 0.01 0.01 0.06 0.00 -0.05 -0.11 -0.02 0.00 4 8 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.02 0.03 5 6 -0.04 -0.04 0.05 -0.07 -0.15 0.08 -0.10 -0.04 -0.05 6 8 0.05 0.00 -0.02 -0.03 0.09 -0.03 0.04 -0.03 0.01 7 6 0.06 0.00 -0.05 0.01 -0.03 0.00 -0.04 0.08 0.04 8 8 -0.03 0.04 -0.02 0.08 -0.05 0.02 -0.01 0.06 -0.03 9 6 0.08 0.01 0.00 0.04 0.08 0.01 0.06 -0.01 0.04 10 8 -0.03 0.00 0.01 -0.04 -0.06 0.01 0.03 -0.03 -0.07 11 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 12 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 13 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 14 6 -0.06 -0.01 0.00 -0.05 0.08 0.00 0.04 -0.06 -0.01 15 6 -0.03 -0.01 -0.03 -0.02 0.00 -0.07 0.03 0.02 0.05 16 6 0.01 -0.01 0.04 -0.02 0.02 0.06 0.00 -0.07 -0.03 17 1 0.01 -0.02 -0.03 -0.04 0.02 0.03 0.00 0.15 0.18 18 1 0.02 -0.02 -0.03 -0.06 0.05 0.08 0.08 -0.06 -0.28 19 1 -0.01 -0.18 0.12 -0.23 -0.26 0.42 -0.13 -0.18 0.11 20 1 0.05 -0.03 -0.05 0.06 -0.11 0.03 -0.03 0.35 -0.04 21 1 -0.13 0.21 -0.10 -0.19 0.31 -0.02 -0.03 0.03 -0.13 22 1 -0.02 -0.19 0.08 -0.06 -0.10 0.09 0.04 -0.22 0.02 23 1 -0.04 -0.06 0.02 0.02 -0.01 0.00 -0.03 -0.01 0.00 24 1 0.01 0.06 -0.05 0.00 -0.04 0.02 0.00 0.07 -0.03 25 1 -0.03 -0.03 -0.01 0.02 0.03 -0.01 -0.04 -0.06 0.01 26 1 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.05 0.01 -0.01 27 1 -0.02 -0.02 0.00 0.01 0.01 0.01 0.04 0.03 0.01 28 1 0.00 0.00 0.01 0.01 0.01 0.01 -0.08 -0.01 -0.01 29 1 0.05 0.01 0.04 0.05 0.03 0.08 -0.10 0.01 0.02 30 1 -0.02 0.05 0.15 0.01 0.01 0.10 0.03 -0.08 -0.15 31 1 0.13 -0.10 -0.16 0.17 -0.15 -0.22 -0.17 0.10 0.20 32 1 0.06 0.01 0.09 0.04 -0.01 -0.09 0.14 0.03 0.28 33 1 0.06 0.01 0.05 0.21 -0.01 0.23 -0.13 0.11 -0.23 34 1 -0.01 0.01 -0.02 -0.02 -0.03 -0.12 -0.10 0.11 -0.08 35 8 0.02 0.00 0.01 -0.08 -0.02 -0.05 -0.02 -0.03 -0.01 36 6 0.02 0.04 0.01 -0.01 -0.03 -0.02 0.00 0.00 0.01 37 6 -0.01 -0.01 0.00 0.02 0.03 0.01 0.00 0.02 -0.02 38 6 -0.08 0.00 0.04 0.21 0.08 -0.10 0.05 0.20 0.00 39 8 0.01 0.01 -0.04 -0.01 -0.02 0.05 0.00 -0.02 0.04 40 1 0.05 0.10 0.01 -0.13 -0.10 -0.03 -0.09 -0.27 0.00 41 1 -0.03 -0.12 0.00 0.01 0.13 -0.03 -0.02 -0.15 0.01 42 6 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 43 6 0.01 0.09 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 44 6 0.02 0.08 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 45 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 -0.08 -0.47 -0.02 0.03 0.08 -0.01 0.02 0.05 -0.01 47 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 48 1 -0.07 -0.43 -0.03 -0.02 0.06 0.00 -0.01 -0.04 0.00 49 6 -0.01 -0.07 0.00 0.02 0.01 0.01 0.00 0.00 0.01 50 1 0.01 0.07 0.00 0.00 -0.03 -0.01 -0.01 -0.07 0.00 51 1 0.01 0.10 0.00 0.02 0.03 0.02 0.01 0.07 -0.01 52 1 0.06 0.41 0.02 0.01 -0.07 0.00 0.00 0.00 0.01 53 1 -0.02 -0.05 -0.01 -0.04 -0.17 -0.06 -0.07 0.02 0.03 67 68 69 A A A Frequencies -- 1004.0074 1005.8793 1008.9983 Red. masses -- 1.8058 1.3735 1.4332 Frc consts -- 1.0725 0.8188 0.8597 IR Inten -- 7.6182 22.2545 39.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.03 0.03 -0.01 0.00 0.00 0.03 0.00 2 8 0.05 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.04 0.00 -0.01 4 8 -0.06 0.05 0.00 0.03 -0.02 0.00 -0.02 0.01 -0.01 5 6 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.03 0.03 0.01 6 8 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 0.02 7 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 8 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.01 9 6 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.01 0.00 10 8 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 11 6 0.11 0.05 0.02 -0.04 -0.01 0.00 0.01 0.01 0.01 12 6 -0.06 -0.08 0.02 0.02 0.02 -0.01 0.00 -0.01 0.00 13 6 0.09 -0.07 0.08 -0.03 0.03 -0.03 0.01 -0.01 0.01 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.03 0.00 0.06 0.10 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.05 -0.08 0.03 17 1 -0.10 0.04 0.00 0.04 -0.01 0.00 -0.03 -0.03 -0.05 18 1 -0.08 0.01 -0.06 0.05 -0.02 -0.01 -0.05 0.03 0.10 19 1 0.02 0.01 -0.05 -0.01 -0.04 0.00 0.01 0.10 -0.01 20 1 0.00 -0.03 0.02 -0.01 0.00 -0.01 -0.05 -0.09 0.01 21 1 0.01 -0.01 -0.02 -0.04 0.07 -0.04 -0.01 0.02 0.01 22 1 0.00 0.01 -0.01 0.00 -0.07 0.02 -0.02 0.02 0.02 23 1 -0.19 -0.12 0.03 0.06 0.01 0.00 -0.02 -0.03 0.01 24 1 0.04 0.50 -0.29 -0.01 -0.18 0.09 0.01 0.06 -0.04 25 1 -0.17 -0.23 0.00 0.06 0.10 -0.02 -0.01 -0.01 -0.01 26 1 0.06 0.10 -0.01 -0.05 -0.04 0.00 0.01 0.01 0.00 27 1 0.02 0.04 -0.07 0.01 -0.01 0.03 0.01 0.01 -0.01 28 1 -0.37 -0.11 -0.16 0.12 0.04 0.06 -0.04 -0.01 -0.02 29 1 0.00 0.00 0.00 -0.10 0.04 0.11 -0.28 0.15 0.37 30 1 0.00 0.00 0.01 0.05 -0.11 -0.11 0.17 -0.32 -0.29 31 1 0.01 -0.01 -0.01 -0.06 -0.04 0.04 -0.09 -0.19 0.02 32 1 0.00 0.00 -0.01 0.12 0.02 0.15 0.26 0.04 0.26 33 1 0.01 0.00 0.02 0.01 0.07 -0.05 0.11 0.14 0.00 34 1 0.00 0.00 0.00 -0.08 0.06 -0.13 -0.19 0.10 -0.35 35 8 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.01 0.00 36 6 -0.02 -0.04 -0.02 -0.03 -0.06 -0.04 0.01 0.02 0.01 37 6 0.01 -0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 -0.02 38 6 0.00 -0.01 0.00 -0.03 0.01 0.01 0.01 -0.06 -0.01 39 8 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 40 1 0.01 0.25 -0.02 0.04 0.47 -0.04 0.01 -0.11 0.02 41 1 0.03 0.33 -0.03 0.04 0.55 -0.06 -0.01 -0.18 0.02 42 6 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.01 43 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 44 6 -0.01 -0.01 0.00 -0.03 -0.02 0.01 0.01 0.01 -0.01 45 6 0.01 -0.01 0.00 0.01 -0.03 -0.01 0.00 0.01 0.00 46 1 0.00 -0.01 0.01 0.00 -0.04 0.00 0.00 0.02 0.01 47 6 0.00 0.00 0.02 0.00 0.01 0.03 0.00 -0.01 -0.01 48 1 0.00 0.08 0.00 -0.01 0.15 0.01 0.01 -0.06 0.00 49 6 0.00 0.01 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 50 1 0.02 0.07 -0.01 0.03 0.15 -0.02 -0.01 -0.06 0.01 51 1 0.01 -0.04 0.02 0.01 -0.10 0.04 0.00 0.04 -0.01 52 1 0.00 -0.06 -0.02 0.02 -0.09 -0.02 -0.01 0.03 0.00 53 1 0.04 -0.20 -0.09 0.09 -0.32 -0.15 -0.01 0.14 0.06 70 71 72 A A A Frequencies -- 1013.3097 1014.7940 1021.5398 Red. masses -- 1.3789 1.3617 3.3904 Frc consts -- 0.8342 0.8262 2.0846 IR Inten -- 2.0901 13.7947 135.1623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.03 0.00 2 8 0.00 0.00 0.00 -0.02 -0.01 0.02 0.02 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.10 0.01 0.02 4 8 0.00 0.00 0.00 0.03 0.02 0.01 0.03 -0.02 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.05 6 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 0.06 8 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.04 -0.08 0.00 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 -0.02 11 6 0.01 0.00 -0.01 0.05 -0.07 -0.10 -0.02 0.01 0.02 12 6 0.00 0.00 0.00 -0.04 0.06 0.07 0.02 -0.01 -0.03 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 14 6 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.07 0.05 0.00 15 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.03 -0.07 16 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.06 17 1 0.00 0.01 0.01 0.05 0.00 0.00 0.04 0.04 0.05 18 1 0.00 0.00 -0.02 0.01 -0.01 -0.08 0.08 -0.05 -0.14 19 1 0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.12 -0.06 -0.16 20 1 0.00 0.02 0.00 0.01 0.02 0.00 0.07 0.12 0.03 21 1 0.01 -0.02 0.01 0.01 -0.01 0.02 0.11 -0.16 0.07 22 1 0.00 0.01 -0.01 0.01 0.01 -0.02 0.05 0.14 -0.13 23 1 0.00 0.03 -0.01 0.04 0.50 -0.16 0.00 -0.12 0.04 24 1 -0.01 0.02 0.01 -0.11 0.07 0.19 0.02 -0.06 -0.02 25 1 -0.01 -0.03 0.02 -0.11 -0.35 0.33 0.03 0.09 -0.08 26 1 0.02 0.01 0.00 0.39 0.06 0.05 -0.14 -0.03 -0.02 27 1 -0.02 -0.01 -0.01 -0.33 -0.17 -0.18 0.10 0.05 0.06 28 1 0.00 -0.01 -0.01 0.11 -0.09 -0.13 0.01 0.04 0.06 29 1 -0.01 0.01 0.03 -0.02 0.02 0.06 -0.04 0.08 0.22 30 1 0.01 -0.02 -0.01 0.02 -0.03 0.00 0.04 -0.07 0.07 31 1 0.01 -0.03 -0.02 0.03 -0.05 -0.04 0.16 -0.22 -0.22 32 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.14 33 1 0.02 0.00 0.03 0.05 0.00 0.05 0.21 -0.04 0.26 34 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.00 -0.06 -0.11 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 36 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 37 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.01 0.00 -0.01 0.01 0.01 -0.04 0.10 0.03 39 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 -0.17 0.01 0.01 0.03 0.00 0.01 -0.01 0.01 41 1 -0.03 -0.20 0.01 0.01 0.04 0.00 0.06 0.06 0.01 42 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.08 -0.01 0.00 -0.01 0.01 -0.06 0.00 0.21 44 6 -0.02 -0.08 0.00 0.01 0.00 0.00 0.20 -0.03 -0.08 45 6 -0.02 -0.09 0.00 0.00 0.01 0.00 0.04 -0.01 -0.02 46 1 -0.07 -0.45 -0.03 0.00 0.03 0.01 -0.12 0.02 0.21 47 6 0.02 0.09 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.04 48 1 0.06 0.42 0.03 0.00 -0.03 -0.01 0.18 -0.01 -0.17 49 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.14 0.03 -0.13 50 1 0.07 0.50 0.03 0.00 -0.03 0.00 0.02 0.03 -0.06 51 1 -0.07 -0.48 -0.04 0.00 0.03 0.01 -0.05 0.01 0.03 52 1 0.00 -0.04 0.01 -0.01 0.00 -0.01 -0.15 -0.01 -0.14 53 1 -0.04 0.07 0.04 0.00 -0.02 -0.01 -0.07 -0.07 0.00 73 74 75 A A A Frequencies -- 1022.2430 1033.5432 1053.7765 Red. masses -- 2.9909 1.3169 1.8293 Frc consts -- 1.8414 0.8288 1.1968 IR Inten -- 109.1570 0.3813 24.4368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 0.06 0.00 0.00 0.00 0.01 0.02 0.00 6 8 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.03 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.08 0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.07 0.05 0.13 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.14 0.02 0.20 0.00 0.01 0.00 0.01 0.02 -0.01 20 1 -0.07 -0.11 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 -0.13 0.20 -0.08 0.01 -0.01 0.01 0.02 -0.02 0.01 22 1 -0.06 -0.17 0.14 0.00 0.01 0.00 0.00 0.02 -0.01 23 1 0.01 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.09 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.00 27 1 -0.07 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.05 -0.10 -0.25 0.00 0.00 0.01 -0.01 0.01 0.01 30 1 -0.05 0.09 -0.06 0.00 0.00 0.00 0.01 -0.01 -0.01 31 1 -0.16 0.24 0.24 0.01 -0.01 -0.01 -0.01 -0.01 0.00 32 1 0.00 0.02 0.16 0.00 0.00 -0.01 -0.01 0.00 -0.01 33 1 -0.22 0.05 -0.28 0.01 0.00 0.01 -0.01 -0.01 0.00 34 1 0.00 0.07 0.11 0.00 0.00 0.00 0.01 0.00 0.01 35 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.03 -0.04 37 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.05 0.00 0.06 38 6 0.05 -0.09 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 39 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.01 -0.01 0.01 0.05 -0.01 0.01 -0.45 -0.23 -0.10 41 1 0.04 -0.01 0.01 0.02 -0.02 0.02 -0.29 -0.23 -0.13 42 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 43 6 -0.05 0.02 0.18 0.01 0.02 -0.01 -0.06 0.01 0.02 44 6 0.17 -0.04 -0.07 0.00 0.03 0.01 -0.03 0.01 -0.04 45 6 0.03 -0.03 -0.02 -0.02 -0.08 0.00 0.10 -0.02 -0.08 46 1 -0.12 -0.07 0.17 -0.02 -0.18 -0.02 -0.24 0.02 -0.02 47 6 -0.01 0.01 0.03 -0.01 -0.09 -0.02 -0.08 0.00 0.14 48 1 0.16 0.07 -0.16 -0.04 -0.24 0.01 -0.12 -0.03 -0.27 49 6 -0.11 0.04 -0.11 0.02 0.10 0.01 0.09 -0.01 0.05 50 1 0.03 0.14 -0.06 0.07 0.46 0.04 0.03 0.04 -0.36 51 1 -0.05 -0.03 0.02 0.08 0.52 0.01 -0.26 0.10 0.11 52 1 -0.13 -0.06 -0.12 -0.10 -0.61 -0.01 0.14 -0.07 0.01 53 1 -0.05 -0.03 0.00 -0.03 0.05 0.03 0.28 -0.09 -0.14 76 77 78 A A A Frequencies -- 1059.5999 1070.8830 1075.3589 Red. masses -- 1.3854 2.7586 1.5174 Frc consts -- 0.9164 1.8639 1.0339 IR Inten -- 69.5974 93.0541 26.5198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.03 0.01 0.04 0.01 0.00 0.01 2 8 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.01 3 6 0.01 0.02 0.01 -0.03 -0.05 -0.03 0.00 -0.01 -0.01 4 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 0.03 -0.02 0.07 0.00 0.10 0.01 0.00 0.02 6 8 0.02 -0.01 0.00 -0.06 0.01 -0.01 -0.01 0.00 0.00 7 6 0.03 -0.02 0.04 -0.07 0.07 -0.14 -0.02 0.01 -0.03 8 8 -0.03 0.01 -0.02 0.08 -0.03 0.05 0.02 -0.01 0.01 9 6 0.01 0.01 -0.05 -0.04 -0.04 0.14 -0.01 -0.01 0.03 10 8 -0.02 0.00 0.04 0.06 0.03 -0.12 0.01 0.01 -0.03 11 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 -0.02 -0.07 0.01 0.04 -0.02 0.01 0.01 18 1 0.00 0.00 -0.01 0.03 0.00 0.08 0.00 0.00 0.01 19 1 0.05 0.06 -0.13 -0.03 -0.14 0.35 0.00 -0.03 0.08 20 1 -0.01 -0.17 0.08 0.01 0.44 -0.24 0.00 0.09 -0.05 21 1 0.00 0.04 0.01 0.05 -0.19 -0.01 0.01 -0.03 0.00 22 1 0.00 0.01 -0.04 0.00 0.02 0.09 0.00 0.00 0.03 23 1 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 24 1 0.00 -0.02 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 25 1 0.01 0.02 -0.01 -0.02 -0.06 0.03 0.00 -0.01 0.01 26 1 0.01 -0.01 0.00 -0.03 0.02 -0.01 0.00 0.01 0.00 27 1 -0.02 -0.01 -0.01 0.06 0.03 0.02 0.01 0.01 0.00 28 1 0.03 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 29 1 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.02 -0.01 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 32 1 -0.02 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 33 1 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 34 1 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.00 -0.01 35 8 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 36 6 0.00 -0.03 -0.01 0.01 0.00 -0.04 -0.01 -0.04 0.06 37 6 0.05 0.08 0.01 0.04 0.03 0.04 0.00 0.04 -0.06 38 6 -0.02 0.00 -0.01 -0.09 -0.09 0.03 -0.03 -0.02 0.00 39 8 0.01 0.04 0.00 0.02 0.04 -0.03 0.01 0.02 -0.01 40 1 -0.34 -0.48 -0.04 -0.30 -0.16 -0.06 0.30 -0.10 0.09 41 1 -0.01 0.04 -0.02 -0.14 -0.02 -0.09 0.33 0.16 0.16 42 6 0.02 0.00 0.01 0.01 0.00 -0.02 0.01 -0.01 0.06 43 6 0.01 0.00 0.00 0.02 0.00 0.02 -0.03 0.00 -0.05 44 6 -0.01 0.01 0.02 -0.02 0.01 0.03 0.03 0.00 -0.04 45 6 -0.04 0.01 0.03 -0.05 0.01 0.04 0.06 0.00 -0.06 46 1 0.07 -0.01 0.02 0.15 -0.03 0.05 -0.25 0.06 -0.10 47 6 0.02 -0.01 -0.03 0.03 -0.01 -0.02 -0.05 0.01 0.01 48 1 0.00 -0.04 0.06 -0.01 -0.03 0.07 0.00 0.03 -0.14 49 6 -0.02 0.00 -0.02 -0.02 0.01 -0.04 0.04 -0.01 0.08 50 1 -0.02 0.00 0.09 -0.03 0.00 0.12 0.02 -0.01 -0.20 51 1 0.12 0.01 -0.01 0.22 -0.01 0.02 -0.35 0.04 -0.06 52 1 -0.01 0.00 -0.03 0.02 0.00 -0.10 -0.03 0.01 0.17 53 1 -0.37 -0.61 -0.08 0.01 -0.32 -0.13 -0.54 -0.23 0.14 79 80 81 A A A Frequencies -- 1091.7926 1111.1536 1128.6610 Red. masses -- 2.7697 5.7459 1.5512 Frc consts -- 1.9452 4.1798 1.1642 IR Inten -- 58.0067 135.4378 5.9810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.13 -0.01 0.34 -0.14 0.18 0.00 -0.01 0.01 2 8 0.06 0.04 0.04 -0.29 0.06 -0.22 0.00 0.00 -0.01 3 6 0.24 0.12 0.04 0.12 0.06 -0.03 0.00 0.01 -0.01 4 8 -0.08 -0.01 -0.04 -0.07 0.00 -0.05 0.00 0.00 0.00 5 6 -0.02 0.00 0.04 -0.09 0.04 -0.01 0.02 -0.01 0.00 6 8 0.01 -0.01 0.00 0.07 -0.03 0.00 -0.01 0.01 0.00 7 6 0.02 0.06 -0.03 0.06 0.00 0.01 0.00 -0.01 0.00 8 8 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 -0.03 -0.05 0.00 -0.04 -0.02 -0.01 0.00 0.01 0.01 10 8 -0.01 -0.03 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 -0.04 0.02 0.02 0.05 0.00 0.02 0.00 0.00 0.00 12 6 -0.01 0.05 0.02 0.02 -0.04 0.05 0.00 0.00 0.00 13 6 0.03 -0.06 -0.05 -0.03 0.00 0.09 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 -0.03 -0.04 0.01 0.01 0.01 0.00 15 6 0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 17 1 0.14 0.29 0.32 0.12 0.21 0.42 0.01 0.02 0.03 18 1 -0.23 0.06 -0.48 0.22 0.00 -0.18 0.00 0.00 -0.02 19 1 -0.04 -0.07 0.13 -0.06 0.01 -0.02 0.04 -0.01 -0.04 20 1 0.05 0.26 -0.08 0.08 0.01 0.01 -0.01 -0.01 0.00 21 1 0.00 -0.03 0.20 0.00 -0.01 0.19 -0.02 0.02 0.00 22 1 0.01 0.06 -0.02 0.00 0.09 -0.02 -0.01 0.00 0.01 23 1 0.07 -0.11 0.04 -0.12 -0.06 0.02 0.00 0.00 0.00 24 1 0.03 -0.13 -0.03 0.01 0.25 -0.11 0.00 0.00 0.00 25 1 0.09 0.20 -0.13 -0.07 -0.12 0.01 0.00 0.00 0.00 26 1 0.13 -0.05 0.03 0.13 0.14 0.02 0.00 0.00 0.00 27 1 -0.18 -0.10 -0.07 0.13 0.09 -0.01 0.00 0.00 0.00 28 1 0.17 -0.02 -0.03 -0.20 -0.04 -0.05 0.00 0.00 0.00 29 1 -0.04 0.02 0.04 -0.05 0.03 0.06 0.01 -0.01 -0.01 30 1 0.02 -0.04 -0.03 0.02 -0.05 -0.02 0.00 0.01 0.00 31 1 -0.01 -0.02 0.01 -0.01 -0.05 0.00 0.00 0.01 0.00 32 1 -0.03 0.00 -0.03 -0.06 -0.01 -0.07 0.01 0.00 0.01 33 1 0.00 -0.02 0.02 -0.01 -0.05 0.03 0.00 0.01 -0.01 34 1 0.02 -0.02 0.03 0.04 -0.04 0.06 -0.01 0.01 -0.01 35 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 37 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.01 0.03 38 6 -0.05 0.00 0.02 -0.04 0.06 0.02 -0.01 0.01 0.00 39 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.02 0.00 0.02 0.02 0.00 -0.11 -0.04 -0.03 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.03 -0.05 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.09 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 0.04 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.01 0.01 46 1 0.01 0.00 0.00 0.01 0.00 0.01 -0.37 0.06 -0.17 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 48 1 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.22 -0.06 0.42 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.04 50 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.19 -0.04 0.30 51 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.10 0.02 -0.08 52 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.39 0.04 0.39 53 1 0.00 -0.01 -0.01 0.01 0.02 0.00 0.21 -0.08 -0.12 82 83 84 A A A Frequencies -- 1143.7297 1148.8493 1154.2356 Red. masses -- 2.3021 4.1033 3.1593 Frc consts -- 1.7743 3.1909 2.4799 IR Inten -- 17.7747 348.4431 34.2565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.06 0.07 -0.03 0.00 -0.04 0.01 0.03 2 8 0.02 0.01 -0.02 -0.05 0.01 -0.03 0.05 -0.01 0.01 3 6 0.01 0.06 -0.11 -0.03 0.06 0.06 -0.03 0.00 -0.12 4 8 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.02 -0.01 0.02 5 6 0.08 -0.02 -0.03 0.24 -0.20 0.06 -0.02 -0.09 0.08 6 8 -0.04 0.01 0.00 -0.20 0.09 -0.03 -0.05 0.08 -0.03 7 6 -0.02 -0.13 0.00 0.01 0.07 0.05 0.24 -0.01 0.04 8 8 -0.02 0.01 0.01 -0.08 -0.03 -0.03 -0.11 0.02 -0.07 9 6 -0.01 0.10 0.13 0.04 -0.03 -0.14 -0.14 -0.01 0.03 10 8 0.02 -0.03 -0.09 -0.03 -0.01 0.09 0.06 0.03 -0.02 11 6 0.00 -0.01 -0.01 0.00 0.02 0.02 0.01 -0.02 -0.03 12 6 0.00 0.00 -0.01 -0.01 0.02 0.03 0.01 -0.02 -0.04 13 6 -0.01 0.02 0.02 0.01 -0.03 -0.03 -0.03 0.05 0.05 14 6 0.05 0.06 0.01 0.08 0.11 -0.04 -0.07 -0.09 0.01 15 6 -0.02 -0.03 0.00 0.01 -0.04 0.02 0.06 0.03 0.01 16 6 -0.02 -0.03 0.00 0.00 -0.07 0.01 0.06 0.02 -0.02 17 1 0.05 0.16 0.24 0.16 -0.05 -0.02 -0.12 0.08 0.08 18 1 -0.13 0.06 -0.19 0.11 -0.04 -0.08 -0.09 0.05 0.02 19 1 0.24 0.14 -0.40 0.38 -0.27 -0.10 -0.02 -0.18 0.15 20 1 -0.15 -0.41 0.08 0.13 0.32 -0.03 0.34 -0.02 0.04 21 1 -0.21 0.30 0.07 0.08 -0.06 -0.06 0.00 -0.03 0.42 22 1 -0.11 0.04 0.22 0.10 -0.08 -0.20 0.09 0.23 -0.19 23 1 0.01 0.03 -0.01 -0.01 -0.09 0.03 0.00 0.11 -0.04 24 1 -0.02 -0.01 0.03 0.03 0.01 -0.07 -0.04 0.01 0.08 25 1 0.02 0.00 0.03 0.00 0.05 -0.07 -0.01 -0.07 0.09 26 1 -0.05 -0.01 -0.01 0.12 0.02 0.02 -0.16 -0.01 -0.03 27 1 0.02 0.01 0.03 -0.07 -0.03 -0.05 0.11 0.04 0.08 28 1 0.00 0.02 0.03 0.02 -0.04 -0.05 -0.04 0.05 0.07 29 1 0.10 -0.04 -0.08 0.09 -0.06 -0.14 -0.15 0.02 0.03 30 1 -0.05 0.08 0.07 -0.05 0.09 -0.02 0.08 -0.13 -0.19 31 1 0.06 0.04 -0.05 -0.02 0.16 0.07 -0.15 -0.03 0.13 32 1 0.08 0.01 0.06 0.17 0.02 0.21 -0.12 -0.01 0.01 33 1 0.02 0.07 -0.03 0.01 0.13 -0.10 -0.13 -0.08 -0.08 34 1 -0.07 0.04 -0.12 -0.09 0.10 -0.10 0.11 -0.02 0.23 35 8 0.04 0.00 0.04 0.02 0.00 0.01 0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.06 0.03 0.00 -0.05 0.07 0.00 0.00 -0.03 -0.01 39 8 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 40 1 -0.02 -0.04 0.00 0.01 0.00 0.00 0.03 0.04 0.00 41 1 -0.01 -0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 42 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 44 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.06 -0.01 0.02 0.06 -0.01 0.02 0.00 0.00 0.00 47 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 48 1 -0.03 -0.02 -0.03 -0.02 -0.04 -0.01 0.00 0.00 0.00 49 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 0.01 -0.05 -0.03 0.01 -0.05 0.00 0.00 0.00 51 1 0.00 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 52 1 0.06 -0.01 -0.06 0.06 -0.01 -0.06 0.00 0.00 0.01 53 1 -0.02 0.02 0.02 -0.03 0.01 0.02 0.00 0.01 0.00 85 86 87 A A A Frequencies -- 1181.2278 1187.0547 1198.4722 Red. masses -- 3.0959 1.1181 2.1781 Frc consts -- 2.5451 0.9282 1.8433 IR Inten -- 85.4330 0.3702 51.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 2 8 -0.05 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 -0.08 -0.04 0.19 0.00 0.00 0.00 0.04 -0.02 0.03 4 8 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 5 6 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.08 0.01 0.02 6 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.05 -0.04 0.02 7 6 0.10 -0.06 0.02 0.00 0.00 0.00 0.09 0.01 0.01 8 8 -0.05 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.02 9 6 -0.07 0.06 0.12 0.00 0.00 0.00 -0.06 -0.02 -0.01 10 8 0.09 0.03 -0.13 0.00 0.00 0.00 0.02 0.02 0.00 11 6 -0.02 0.05 0.07 0.00 0.00 0.00 0.01 -0.01 -0.02 12 6 -0.03 0.04 0.08 0.00 0.00 0.00 0.01 -0.02 -0.03 13 6 0.06 -0.10 -0.16 0.00 0.00 0.00 -0.02 0.03 0.05 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.13 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.06 0.03 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.07 0.05 17 1 0.16 -0.18 -0.18 0.00 0.00 0.00 -0.15 0.04 0.00 18 1 0.32 -0.16 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 19 1 -0.06 0.03 0.03 0.00 0.00 0.00 -0.27 0.37 0.01 20 1 0.08 -0.23 0.06 0.00 0.00 0.00 0.24 0.13 -0.03 21 1 -0.11 0.15 0.21 0.00 0.00 0.00 0.01 -0.02 0.20 22 1 0.03 0.09 -0.01 0.00 0.00 0.00 0.08 0.04 -0.14 23 1 -0.02 -0.28 0.10 0.00 0.00 0.00 0.00 0.09 -0.03 24 1 0.10 -0.03 -0.19 0.00 0.00 0.00 -0.03 0.03 0.05 25 1 -0.01 0.13 -0.21 0.00 0.00 0.00 -0.01 -0.05 0.07 26 1 0.35 0.06 0.06 0.00 0.00 0.00 -0.11 -0.01 -0.02 27 1 -0.20 -0.06 -0.18 0.00 0.00 0.00 0.08 0.03 0.06 28 1 0.06 -0.13 -0.18 0.00 0.00 0.00 -0.02 0.04 0.06 29 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.18 -0.07 -0.13 30 1 -0.01 0.02 0.01 0.00 0.00 0.00 -0.14 0.23 0.18 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.09 0.18 -0.03 32 1 0.02 0.00 0.02 0.00 0.00 0.00 0.27 0.01 0.12 33 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.18 0.17 0.05 34 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.17 0.06 -0.29 35 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 39 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 41 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 46 1 -0.02 0.00 -0.01 0.21 -0.03 0.04 -0.02 0.00 0.00 47 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.01 -0.01 -0.04 0.01 -0.13 0.00 0.01 -0.01 49 6 0.00 0.00 0.00 -0.04 0.00 0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.01 -0.16 0.04 -0.52 0.00 0.00 0.01 51 1 0.01 0.00 0.00 0.43 -0.07 0.10 0.01 0.00 0.00 52 1 -0.01 0.00 0.01 -0.44 0.05 0.48 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 88 89 90 A A A Frequencies -- 1214.3645 1223.6845 1241.4537 Red. masses -- 1.1728 2.0924 2.5330 Frc consts -- 1.0190 1.8460 2.3001 IR Inten -- 21.9130 117.9738 82.7611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.03 0.08 -0.01 -0.01 -0.01 2 8 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 0.02 3 6 0.01 -0.01 0.01 -0.12 0.04 -0.15 0.04 0.01 0.05 4 8 0.00 0.00 0.00 0.06 -0.01 0.06 -0.01 -0.03 -0.02 5 6 -0.01 0.00 0.00 -0.05 0.02 0.01 0.01 -0.01 0.00 6 8 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.01 0.04 0.02 -0.04 0.02 12 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.01 -0.07 0.03 13 6 0.00 0.00 0.00 0.03 0.01 -0.11 -0.02 0.16 -0.08 14 6 0.00 0.00 0.00 0.01 0.02 -0.03 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.04 0.01 0.00 0.65 -0.15 0.02 0.05 0.00 0.00 18 1 0.03 -0.02 0.01 -0.40 0.22 -0.04 -0.01 0.00 -0.01 19 1 0.00 0.00 -0.01 -0.18 0.16 0.10 0.03 -0.01 -0.02 20 1 0.00 0.00 0.00 0.05 0.06 -0.02 -0.02 -0.01 0.00 21 1 0.00 0.00 0.01 0.04 -0.08 -0.02 -0.02 0.04 0.03 22 1 0.00 0.00 0.00 0.04 -0.01 -0.07 0.01 -0.02 0.00 23 1 0.00 0.01 0.00 -0.02 -0.18 0.07 -0.08 -0.10 0.03 24 1 0.00 0.00 0.00 0.05 -0.07 -0.06 -0.01 -0.03 0.06 25 1 0.00 -0.01 0.00 -0.02 0.03 -0.08 -0.08 -0.16 0.07 26 1 -0.01 0.00 0.00 0.16 0.09 0.02 -0.01 0.19 -0.02 27 1 0.01 0.00 0.00 -0.08 0.00 -0.13 0.13 0.11 -0.10 28 1 0.00 0.00 0.00 -0.05 -0.08 -0.11 -0.26 -0.05 -0.05 29 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.02 0.04 0.03 0.01 -0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.01 0.00 32 1 0.00 0.00 0.00 0.05 0.00 0.01 -0.01 0.00 0.01 33 1 0.00 0.00 0.00 0.04 0.02 0.03 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.01 0.02 35 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 -0.01 36 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.03 -0.01 -0.10 37 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.01 38 6 0.00 0.00 0.00 0.03 -0.09 -0.04 0.01 0.01 0.01 39 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 40 1 0.03 -0.05 0.01 0.00 -0.01 0.00 -0.17 0.13 -0.04 41 1 0.07 -0.03 0.06 0.00 -0.01 0.00 -0.31 0.12 -0.24 42 6 -0.06 0.01 -0.04 -0.01 0.00 0.00 0.20 -0.04 0.10 43 6 0.05 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.03 44 6 0.02 -0.01 0.04 0.00 0.00 0.01 0.03 -0.01 0.09 45 6 0.01 0.00 -0.04 0.00 0.00 0.00 -0.07 0.01 0.01 46 1 0.55 -0.10 0.12 0.05 -0.01 0.01 -0.28 0.05 -0.03 47 6 -0.04 0.01 0.01 0.00 0.00 0.00 -0.04 0.01 -0.08 48 1 0.17 -0.05 0.51 0.02 0.01 0.05 0.06 -0.02 0.16 49 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 50 1 -0.08 0.03 -0.34 -0.01 0.00 -0.03 -0.18 0.04 -0.35 51 1 -0.45 0.07 -0.09 -0.05 0.01 -0.01 -0.35 0.06 -0.16 52 1 0.03 0.00 -0.05 0.00 0.00 0.00 -0.07 0.01 0.07 53 1 0.04 -0.05 -0.05 0.01 0.00 -0.01 -0.02 0.08 0.01 91 92 93 A A A Frequencies -- 1242.9258 1246.8328 1253.9650 Red. masses -- 2.7631 1.8060 2.9136 Frc consts -- 2.5150 1.6542 2.6993 IR Inten -- 41.1387 159.3441 233.2856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 0.05 0.03 0.00 0.01 0.00 2 8 0.01 -0.02 0.04 -0.03 -0.03 0.05 0.00 0.00 0.00 3 6 0.06 0.01 0.08 0.04 0.00 -0.17 0.00 0.00 -0.02 4 8 -0.01 -0.04 -0.02 0.02 0.01 0.05 0.00 0.01 0.01 5 6 0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.02 0.01 6 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.05 -0.04 -0.01 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.02 9 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.00 10 8 0.00 0.00 -0.01 -0.02 0.00 0.04 0.00 0.00 0.01 11 6 0.02 -0.06 0.02 -0.03 0.00 0.03 0.00 0.01 0.00 12 6 0.01 -0.11 0.05 -0.03 0.00 0.04 0.00 0.01 0.00 13 6 -0.02 0.25 -0.13 0.07 0.01 -0.11 0.00 -0.02 0.00 14 6 -0.01 0.01 0.02 0.01 0.00 -0.02 -0.17 0.24 0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 -0.03 16 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.07 -0.10 -0.09 17 1 0.09 0.00 -0.01 -0.57 0.18 0.10 -0.04 0.01 0.01 18 1 -0.04 0.00 -0.01 0.59 -0.27 0.00 0.05 -0.02 0.00 19 1 0.05 -0.04 -0.02 -0.01 0.08 -0.07 -0.01 0.12 -0.08 20 1 -0.03 -0.03 0.01 0.04 0.09 -0.03 0.12 0.00 0.01 21 1 -0.03 0.05 0.05 0.03 -0.06 -0.03 0.01 -0.02 0.02 22 1 0.01 -0.03 -0.01 -0.05 0.06 0.04 0.03 -0.02 -0.05 23 1 -0.12 -0.15 0.04 0.02 -0.13 0.05 0.01 0.00 0.00 24 1 -0.02 -0.05 0.09 0.04 -0.11 -0.03 0.01 0.00 -0.02 25 1 -0.12 -0.24 0.11 0.00 0.05 -0.05 0.01 0.02 -0.02 26 1 -0.02 0.30 -0.03 0.11 0.05 0.02 0.02 -0.02 0.01 27 1 0.19 0.17 -0.16 -0.09 -0.01 -0.13 -0.02 -0.01 0.00 28 1 -0.40 -0.08 -0.09 -0.06 -0.08 -0.12 0.04 0.00 0.00 29 1 0.01 -0.01 -0.02 0.00 0.00 0.01 0.12 -0.11 -0.30 30 1 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 -0.11 -0.26 31 1 0.01 -0.01 -0.01 0.00 0.02 0.01 0.15 -0.07 -0.13 32 1 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.14 0.00 0.34 33 1 -0.03 0.00 -0.03 0.03 0.00 0.03 -0.27 0.11 -0.42 34 1 0.00 0.02 0.01 0.00 -0.02 -0.03 -0.10 0.32 0.17 35 8 -0.01 0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 0.00 36 6 -0.02 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 0.00 39 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 40 1 0.11 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.22 -0.08 0.17 -0.01 0.00 0.00 -0.01 0.00 0.00 42 6 -0.14 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.17 -0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 47 6 0.03 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.05 0.01 -0.13 0.00 0.00 -0.01 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 1 0.13 -0.03 0.25 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.26 -0.04 0.12 0.01 0.00 0.00 -0.02 0.00 0.00 52 1 0.04 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 94 95 96 A A A Frequencies -- 1277.9916 1285.3622 1308.2967 Red. masses -- 2.7378 2.3345 1.5596 Frc consts -- 2.6345 2.2724 1.5728 IR Inten -- 162.5006 56.6035 11.7089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 2 8 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.02 0.00 -0.01 3 6 0.01 -0.03 -0.02 0.07 -0.17 -0.03 -0.03 0.00 -0.01 4 8 0.00 0.00 0.00 -0.04 0.02 0.00 -0.02 -0.01 -0.01 5 6 0.00 0.02 -0.03 0.00 -0.01 0.00 -0.02 0.03 0.00 6 8 -0.03 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.00 7 6 0.02 -0.01 0.03 0.02 -0.06 0.02 -0.01 0.08 -0.04 8 8 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.01 -0.01 0.02 9 6 -0.01 0.01 -0.01 -0.01 0.05 0.02 -0.02 -0.07 -0.01 10 8 0.00 0.00 0.01 -0.01 0.01 -0.01 0.04 0.03 0.01 11 6 -0.01 0.00 0.00 -0.07 -0.01 -0.02 -0.05 -0.01 -0.02 12 6 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 0.00 -0.01 13 6 0.04 0.01 0.00 0.20 0.04 0.04 0.14 0.03 0.06 14 6 0.22 -0.06 0.27 -0.03 0.01 -0.03 0.01 0.02 -0.01 15 6 -0.08 0.02 -0.09 0.01 0.00 0.01 0.00 -0.01 0.00 16 6 -0.04 0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.03 -0.01 -0.01 0.15 -0.09 -0.08 0.00 -0.02 -0.03 18 1 -0.07 0.04 0.03 -0.40 0.20 0.17 0.04 -0.01 -0.02 19 1 -0.08 -0.13 0.21 0.09 0.01 -0.13 0.15 -0.27 -0.03 20 1 -0.01 0.19 -0.03 0.27 0.13 -0.03 -0.39 -0.26 0.06 21 1 0.03 -0.03 0.00 0.15 -0.21 -0.27 -0.20 0.26 0.40 22 1 0.02 -0.01 -0.05 -0.15 0.16 0.19 0.24 -0.21 -0.31 23 1 0.03 -0.01 0.00 0.18 -0.04 0.00 0.15 -0.01 -0.01 24 1 0.00 -0.05 0.02 -0.01 -0.25 0.10 -0.02 -0.15 0.07 25 1 0.01 0.02 0.01 0.09 0.11 0.09 0.07 0.08 0.10 26 1 -0.02 -0.01 0.00 -0.14 -0.07 0.01 -0.16 -0.07 0.00 27 1 -0.03 -0.02 -0.02 -0.19 -0.12 -0.10 -0.14 -0.10 -0.05 28 1 -0.03 -0.01 -0.02 -0.17 -0.05 -0.12 -0.15 -0.02 -0.08 29 1 0.25 0.09 0.18 -0.03 -0.01 -0.03 0.01 0.00 0.00 30 1 0.06 -0.16 0.25 -0.01 0.02 -0.03 -0.01 0.02 0.00 31 1 0.22 -0.21 -0.31 -0.03 0.02 0.04 0.01 0.02 0.00 32 1 -0.16 -0.06 -0.30 0.02 0.01 0.05 0.02 0.00 0.01 33 1 -0.23 0.05 -0.20 0.03 -0.01 0.02 0.02 0.02 0.00 34 1 -0.10 0.02 -0.33 0.01 0.01 0.06 -0.01 0.01 -0.01 35 8 0.01 0.00 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 6 -0.02 0.00 0.00 -0.04 0.11 0.07 0.01 0.00 -0.03 39 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 40 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 41 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 97 98 99 A A A Frequencies -- 1320.5603 1327.7526 1329.7910 Red. masses -- 1.6621 1.6581 2.0036 Frc consts -- 1.7077 1.7223 2.0875 IR Inten -- 10.4569 12.8490 40.3050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 3 6 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.07 0.16 0.06 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 5 6 0.00 -0.01 0.00 0.05 0.13 -0.13 0.05 -0.04 -0.02 6 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.01 0.03 0.00 7 6 0.00 -0.01 0.00 -0.01 -0.05 0.08 -0.02 -0.05 0.02 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 0.04 -0.01 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 13 6 0.02 0.01 0.01 0.00 0.00 0.00 0.11 0.06 0.09 14 6 0.00 0.00 0.00 -0.01 0.05 -0.04 -0.03 -0.02 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 17 1 0.01 -0.01 -0.01 -0.05 0.03 0.03 0.09 -0.07 -0.04 18 1 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.38 -0.18 -0.25 19 1 -0.04 0.06 0.01 -0.06 -0.59 0.62 -0.34 0.41 0.21 20 1 0.01 0.02 -0.01 0.34 -0.15 0.13 0.19 0.17 -0.04 21 1 0.00 0.00 -0.02 0.04 -0.02 -0.02 0.02 0.00 -0.12 22 1 -0.01 0.01 0.02 -0.01 -0.07 0.00 -0.07 0.05 0.10 23 1 0.03 0.00 0.00 0.00 0.00 0.00 0.14 0.00 -0.02 24 1 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.05 -0.10 0.10 25 1 0.01 0.01 0.02 0.01 0.01 0.00 0.09 0.06 0.14 26 1 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.23 -0.07 0.00 27 1 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.12 -0.12 -0.02 28 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.20 0.01 -0.05 29 1 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.03 0.00 0.00 30 1 0.00 0.00 0.00 -0.04 0.05 -0.05 0.01 -0.02 -0.01 31 1 0.00 0.00 0.00 0.02 0.05 0.01 -0.02 -0.03 0.01 32 1 -0.01 0.00 0.00 0.07 0.01 0.07 -0.04 0.00 0.00 33 1 0.00 0.00 0.00 0.07 0.04 0.02 -0.03 -0.03 0.00 34 1 0.00 0.00 0.00 -0.01 0.02 0.04 0.02 -0.01 0.02 35 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 36 6 0.07 -0.02 -0.12 0.00 0.00 -0.01 -0.01 0.00 0.02 37 6 -0.08 0.02 0.10 0.00 0.00 0.00 0.01 0.00 -0.01 38 6 0.00 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.09 -0.02 39 8 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 40 1 -0.46 0.22 -0.08 0.04 0.01 0.01 0.07 -0.04 0.01 41 1 0.66 -0.23 0.09 0.00 0.00 0.00 -0.09 0.03 -0.01 42 6 -0.06 0.01 0.10 0.00 0.00 0.01 0.01 0.00 -0.02 43 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 45 6 -0.02 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.15 -0.02 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 47 6 0.05 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 -0.05 0.01 -0.21 0.00 0.01 -0.02 0.01 0.01 0.03 49 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 0.06 -0.01 0.17 0.00 0.00 0.01 -0.01 0.00 -0.02 51 1 -0.23 0.04 -0.08 -0.04 0.01 -0.02 0.03 -0.01 0.01 52 1 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 53 1 0.01 0.06 0.04 0.04 -0.01 -0.03 0.00 -0.01 -0.01 100 101 102 A A A Frequencies -- 1350.2208 1354.2241 1370.7231 Red. masses -- 3.4750 1.4971 1.3572 Frc consts -- 3.7327 1.6177 1.5024 IR Inten -- 36.0181 30.3985 16.9110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.07 -0.03 -0.05 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.09 -0.09 0.02 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.03 0.02 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.11 0.07 0.05 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 -0.18 0.08 0.11 0.00 0.00 0.00 19 1 0.00 0.03 -0.03 -0.25 0.35 0.12 0.00 0.02 -0.02 20 1 0.01 0.02 -0.01 0.15 0.26 -0.08 -0.07 -0.02 0.00 21 1 -0.01 0.01 0.01 -0.24 0.37 0.29 0.01 -0.02 -0.02 22 1 0.01 0.00 -0.01 0.26 -0.30 -0.36 -0.02 0.03 0.02 23 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 -0.03 0.01 0.01 0.00 0.00 -0.01 33 1 -0.01 0.00 0.00 0.00 -0.05 0.03 -0.01 0.00 -0.01 34 1 0.00 -0.01 -0.01 0.03 -0.02 0.05 0.00 0.00 -0.01 35 8 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 36 6 -0.07 0.03 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 37 6 0.07 -0.03 -0.03 0.00 0.00 0.00 0.04 -0.02 -0.02 38 6 0.01 0.00 0.00 -0.04 0.02 0.06 0.00 0.01 0.00 39 8 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 40 1 0.23 -0.13 0.03 0.00 0.00 0.00 0.10 -0.04 0.00 41 1 -0.63 0.19 -0.21 -0.01 0.00 0.00 -0.29 0.09 -0.09 42 6 -0.10 0.00 0.20 0.00 0.00 0.00 -0.02 0.00 0.07 43 6 0.19 -0.03 0.05 -0.01 0.00 0.00 -0.07 0.01 -0.03 44 6 -0.05 0.02 -0.15 0.00 0.00 0.01 0.04 -0.01 0.08 45 6 -0.06 0.02 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.13 0.03 -0.02 0.03 -0.01 0.01 0.49 -0.08 0.10 47 6 0.18 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 48 1 -0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.15 0.05 -0.54 49 6 -0.12 0.01 0.13 0.00 0.00 0.00 0.06 -0.01 -0.06 50 1 0.03 -0.01 0.13 0.00 0.00 0.01 0.08 -0.02 0.25 51 1 -0.29 0.05 -0.09 -0.02 0.00 0.00 -0.31 0.05 -0.09 52 1 0.17 -0.02 -0.19 -0.01 0.00 0.01 -0.21 0.02 0.23 53 1 0.14 -0.06 -0.08 -0.01 -0.01 0.00 0.03 -0.01 0.00 103 104 105 A A A Frequencies -- 1386.2730 1400.7189 1404.4262 Red. masses -- 1.4218 1.6020 1.5166 Frc consts -- 1.6099 1.8518 1.7625 IR Inten -- 28.5026 7.5022 56.5982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.10 0.07 0.08 -0.03 0.02 0.02 2 8 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 -0.01 3 6 0.00 0.02 -0.01 0.09 -0.08 -0.02 0.04 -0.04 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 5 6 -0.06 0.07 0.08 0.01 0.01 -0.02 0.02 -0.03 -0.01 6 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 -0.09 -0.04 -0.01 0.02 -0.04 0.01 -0.03 0.06 -0.01 8 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.01 10 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 -0.01 -0.04 -0.02 -0.03 -0.02 -0.01 -0.01 13 6 0.00 0.00 0.01 -0.01 0.02 0.03 0.00 0.01 0.01 14 6 0.02 -0.02 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.06 15 6 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.04 0.08 16 6 -0.01 0.01 0.00 -0.02 0.00 -0.04 0.06 0.00 0.11 17 1 0.13 -0.08 -0.04 0.49 -0.32 -0.20 0.15 -0.11 -0.07 18 1 0.16 -0.06 -0.08 0.41 -0.15 -0.19 0.11 -0.04 -0.05 19 1 0.41 -0.22 -0.38 -0.05 0.00 0.07 -0.11 0.11 0.06 20 1 0.67 0.17 -0.04 -0.24 0.14 -0.05 0.18 -0.24 0.09 21 1 -0.10 0.15 0.11 -0.01 0.03 0.07 0.00 0.00 0.04 22 1 0.05 -0.09 -0.06 0.03 -0.04 -0.07 0.01 -0.05 0.00 23 1 0.00 0.00 0.00 -0.02 0.08 -0.01 0.00 0.06 0.00 24 1 -0.01 0.01 0.01 -0.03 0.07 0.00 -0.01 0.04 -0.02 25 1 0.01 0.00 0.01 0.04 0.03 -0.03 0.03 0.03 -0.03 26 1 0.00 0.00 0.00 0.18 0.06 -0.04 0.09 0.03 -0.02 27 1 0.01 0.00 0.02 0.14 0.12 0.12 0.07 0.06 0.05 28 1 0.00 0.01 0.02 0.15 0.03 0.13 0.08 0.00 0.06 29 1 0.03 0.01 -0.04 -0.04 0.01 0.12 0.07 -0.03 -0.30 30 1 0.01 -0.05 0.00 -0.01 0.08 0.08 0.00 -0.18 -0.25 31 1 0.02 -0.05 -0.02 -0.07 0.08 0.04 0.19 -0.18 -0.10 32 1 0.03 0.00 -0.02 0.05 0.05 0.12 -0.16 -0.14 -0.32 33 1 0.01 0.00 0.01 0.11 -0.03 0.07 -0.33 0.07 -0.20 34 1 0.01 -0.03 0.00 0.01 0.00 0.14 -0.04 0.04 -0.40 35 8 -0.02 0.00 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.07 -0.04 0.02 -0.04 0.04 -0.01 -0.04 0.03 -0.02 39 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 40 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.04 -0.01 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 0.01 49 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1413.0930 1414.4943 1422.3991 Red. masses -- 1.3855 1.2861 1.4374 Frc consts -- 1.6300 1.5161 1.7134 IR Inten -- 50.5080 68.9871 66.0860 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.02 0.03 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.02 0.02 0.01 0.00 0.00 0.01 0.02 -0.03 -0.02 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 -0.05 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.13 0.07 0.00 0.00 0.00 0.02 -0.03 0.03 12 6 -0.04 -0.03 0.00 0.00 0.00 0.00 0.13 0.05 0.04 13 6 0.05 0.05 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.02 14 6 0.01 0.00 0.01 -0.03 0.02 0.00 -0.01 0.01 -0.02 15 6 0.00 0.00 -0.01 0.06 -0.06 -0.08 -0.01 0.00 0.02 16 6 -0.01 0.00 -0.01 0.06 -0.01 0.07 0.02 0.00 0.02 17 1 -0.10 0.04 0.02 -0.01 0.00 0.00 0.13 -0.08 -0.04 18 1 -0.08 0.03 0.01 -0.02 0.01 0.01 0.09 -0.03 -0.04 19 1 0.00 0.01 -0.02 0.04 -0.03 -0.02 0.04 -0.07 0.00 20 1 0.04 -0.03 0.01 0.10 0.00 0.00 -0.21 0.20 -0.07 21 1 0.01 -0.01 -0.02 -0.02 0.03 0.02 -0.04 0.06 0.04 22 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.07 0.00 23 1 0.08 0.56 -0.02 0.00 0.01 0.00 -0.15 0.24 -0.02 24 1 -0.08 0.36 -0.32 0.00 0.01 -0.01 0.00 0.10 -0.07 25 1 0.27 0.34 -0.37 0.01 0.01 -0.01 0.01 0.06 -0.27 26 1 0.07 0.10 -0.03 0.00 0.00 0.00 -0.45 -0.08 0.07 27 1 0.07 0.10 -0.04 0.00 0.00 0.00 -0.29 -0.30 -0.21 28 1 0.09 -0.02 0.06 0.00 0.00 0.00 -0.36 0.02 -0.20 29 1 0.00 0.00 0.02 -0.32 0.01 0.37 0.03 -0.01 -0.05 30 1 0.00 0.00 0.02 -0.07 0.41 0.27 -0.01 -0.03 -0.07 31 1 -0.01 0.00 0.01 -0.26 0.22 0.18 0.05 -0.01 -0.03 32 1 0.02 0.02 0.03 -0.23 -0.12 -0.21 -0.04 -0.03 -0.06 33 1 0.03 -0.01 0.02 -0.24 0.07 -0.18 -0.06 0.03 -0.04 34 1 0.01 -0.01 0.04 -0.09 0.15 -0.30 -0.02 0.03 -0.08 35 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 39 8 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 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 109 110 111 A A A Frequencies -- 1423.4089 1426.1605 1429.0815 Red. masses -- 2.2142 1.7941 1.9901 Frc consts -- 2.6431 2.1500 2.3947 IR Inten -- 25.1939 24.2419 53.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.01 0.02 -0.02 0.00 0.02 2 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 -0.04 0.04 -0.04 0.01 -0.03 -0.03 0.02 0.04 -0.05 4 8 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.03 -0.05 0.04 -0.05 -0.05 0.01 -0.04 -0.04 6 8 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 7 6 0.05 -0.06 0.05 -0.06 0.14 0.00 0.01 0.05 -0.05 8 8 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.00 9 6 0.02 -0.05 -0.05 0.05 -0.12 -0.02 -0.05 0.09 0.06 10 8 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 0.02 11 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.06 -0.02 -0.02 0.03 0.01 0.01 0.02 0.01 0.00 13 6 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.02 -0.04 0.03 -0.01 0.05 0.01 -0.01 0.01 15 6 -0.01 0.00 0.03 0.01 -0.01 -0.03 0.00 -0.01 -0.01 16 6 0.03 -0.01 0.05 -0.03 0.00 -0.04 0.00 0.00 0.00 17 1 -0.01 0.04 0.05 0.10 -0.05 -0.02 0.07 0.01 0.03 18 1 0.03 -0.02 0.00 0.06 -0.02 -0.01 0.13 -0.07 -0.05 19 1 0.09 -0.20 0.00 -0.16 0.13 0.09 -0.01 0.01 -0.06 20 1 -0.41 0.29 -0.08 0.36 -0.45 0.20 0.00 -0.39 0.08 21 1 -0.17 0.22 0.09 -0.18 0.20 0.20 0.29 -0.38 -0.21 22 1 -0.15 0.42 0.20 -0.19 0.35 0.31 0.22 -0.53 -0.31 23 1 0.04 -0.06 0.00 -0.07 0.05 -0.01 0.00 -0.01 0.00 24 1 0.00 -0.04 0.02 0.01 -0.01 0.01 -0.01 0.03 0.00 25 1 0.00 -0.01 0.06 -0.03 -0.01 -0.08 0.01 0.00 0.02 26 1 0.21 0.05 -0.04 -0.09 -0.03 0.02 -0.05 -0.01 0.01 27 1 0.13 0.14 0.09 -0.06 -0.07 -0.03 -0.03 -0.04 -0.02 28 1 0.16 -0.01 0.10 -0.08 0.01 -0.04 -0.04 0.01 -0.01 29 1 0.05 -0.01 -0.05 -0.04 0.02 0.10 -0.04 0.01 0.06 30 1 -0.02 -0.03 -0.11 0.01 0.06 0.12 -0.01 0.05 0.06 31 1 0.09 0.03 -0.04 -0.08 0.02 0.04 -0.04 0.02 0.02 32 1 -0.10 -0.07 -0.12 0.06 0.05 0.09 -0.02 -0.01 -0.03 33 1 -0.10 0.07 -0.09 0.10 -0.03 0.06 -0.01 0.01 -0.01 34 1 -0.05 0.09 -0.15 0.02 -0.03 0.13 -0.01 0.01 -0.02 35 8 -0.07 -0.02 -0.08 -0.02 -0.01 -0.03 -0.06 -0.02 -0.07 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.09 -0.06 0.21 0.00 0.02 0.09 0.06 -0.02 0.20 39 8 0.02 0.04 -0.03 0.01 0.01 -0.01 0.02 0.03 -0.03 40 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.01 41 1 0.02 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.02 112 113 114 A A A Frequencies -- 1465.9216 1471.1608 1473.7937 Red. masses -- 1.4967 1.0492 1.0576 Frc consts -- 1.8950 1.3379 1.3535 IR Inten -- 63.5868 1.6203 5.8662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 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 0.01 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.01 14 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 19 1 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.03 -0.02 0.03 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.04 0.01 23 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.18 0.15 -0.01 24 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.16 0.05 25 1 0.01 0.01 0.02 0.00 0.00 0.00 -0.11 -0.05 -0.25 26 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.36 -0.45 0.05 27 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.05 -0.12 0.58 28 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.34 0.02 -0.16 29 1 0.00 0.00 -0.01 0.07 -0.02 -0.28 0.00 0.00 0.00 30 1 0.00 -0.01 0.00 0.16 -0.18 0.40 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.33 -0.32 0.17 0.00 0.00 0.00 32 1 -0.05 -0.01 0.00 -0.21 -0.10 -0.16 0.00 0.00 0.00 33 1 0.03 0.01 0.01 0.29 0.27 0.01 0.00 0.00 0.00 34 1 -0.02 0.05 0.00 -0.17 0.38 0.18 0.00 0.00 0.00 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.13 -0.05 0.06 0.00 0.00 0.00 0.01 0.00 0.00 37 6 0.01 0.00 -0.03 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 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.35 0.26 -0.21 0.02 -0.01 0.01 -0.02 0.01 -0.01 41 1 -0.32 0.13 -0.10 0.01 0.00 0.00 -0.01 0.01 0.00 42 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.05 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 -0.02 0.19 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.08 -0.02 0.26 0.00 0.00 -0.01 0.00 0.00 0.01 51 1 -0.10 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.14 0.01 0.17 0.00 0.00 -0.01 0.00 0.00 0.01 53 1 -0.46 0.22 0.38 0.02 -0.01 -0.02 -0.02 0.01 0.02 115 116 117 A A A Frequencies -- 1476.9722 1481.8831 1486.7400 Red. masses -- 1.0538 1.0462 1.0865 Frc consts -- 1.3544 1.3536 1.4149 IR Inten -- 3.7149 0.8952 9.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.02 -0.03 -0.03 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.02 0.03 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 14 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.03 0.02 0.02 -0.01 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.01 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 -0.05 0.04 -0.01 0.00 0.00 0.00 -0.04 0.04 -0.02 21 1 -0.01 0.01 -0.02 -0.05 0.02 -0.07 0.32 -0.11 0.58 22 1 0.01 0.03 -0.01 0.06 0.06 -0.05 -0.41 -0.43 0.35 23 1 0.00 0.00 0.00 -0.28 -0.19 -0.01 -0.08 0.01 -0.01 24 1 0.00 0.00 0.00 -0.26 0.31 0.38 -0.01 -0.02 0.07 25 1 0.00 0.00 0.00 0.30 0.24 0.10 0.00 0.01 -0.05 26 1 0.00 0.00 0.00 -0.08 -0.33 0.08 -0.06 -0.02 0.01 27 1 0.00 0.00 0.00 0.16 0.20 -0.04 0.04 0.07 -0.09 28 1 0.00 0.00 0.01 0.12 -0.24 -0.38 0.09 -0.06 -0.06 29 1 -0.34 -0.07 -0.23 0.00 0.00 0.00 0.04 0.00 0.00 30 1 -0.04 0.22 0.11 0.00 0.00 0.00 0.02 -0.03 0.03 31 1 -0.05 -0.35 -0.01 0.00 0.00 0.00 -0.03 0.01 0.02 32 1 0.50 0.01 -0.26 0.00 0.00 0.00 0.04 0.01 -0.01 33 1 -0.13 0.28 -0.23 0.00 0.00 0.00 -0.03 0.00 -0.02 34 1 0.17 -0.35 0.14 0.00 -0.01 0.00 0.02 -0.05 -0.01 35 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 52 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 53 1 -0.02 0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1490.0354 1495.5584 1496.2737 Red. masses -- 1.0836 1.1118 1.8272 Frc consts -- 1.4175 1.4651 2.4103 IR Inten -- 11.0988 1.4549 10.5162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 8 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 -0.03 -0.02 -0.01 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.03 0.02 0.00 0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.05 0.01 -0.04 -0.01 0.00 -0.01 14 6 -0.05 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.02 19 1 0.00 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.01 0.02 20 1 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 21 1 -0.03 0.01 -0.05 0.04 0.00 0.11 0.00 0.00 0.00 22 1 0.04 0.05 -0.03 -0.08 -0.04 0.08 0.00 0.01 0.00 23 1 0.02 -0.01 0.00 0.48 -0.21 0.04 0.15 -0.01 0.01 24 1 0.00 0.01 -0.01 -0.07 0.37 -0.30 0.02 0.03 -0.12 25 1 0.01 0.00 0.02 0.21 0.08 0.47 0.00 -0.02 0.09 26 1 0.01 0.00 0.00 0.12 -0.14 0.02 0.00 -0.04 0.01 27 1 -0.01 -0.02 0.02 -0.04 -0.13 0.23 0.00 -0.01 0.03 28 1 -0.02 0.01 0.01 -0.23 0.05 -0.04 -0.03 0.00 -0.03 29 1 0.47 0.05 0.06 0.00 0.00 0.02 0.03 0.01 0.04 30 1 0.21 -0.40 0.29 -0.01 0.00 -0.03 0.00 -0.02 -0.03 31 1 -0.33 0.19 0.21 0.02 0.03 -0.01 0.02 0.05 -0.01 32 1 0.25 0.04 0.00 0.01 -0.01 -0.04 0.02 -0.01 -0.06 33 1 -0.27 -0.06 -0.11 0.02 0.05 -0.01 0.03 0.07 -0.02 34 1 0.14 -0.31 -0.12 -0.01 0.02 0.04 0.00 0.01 0.05 35 8 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 0.04 -0.01 0.00 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 -0.03 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.27 0.20 -0.18 41 1 0.00 0.00 0.00 0.03 -0.01 0.01 -0.23 0.08 -0.09 42 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.10 0.02 0.08 43 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.08 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 -0.01 0.03 45 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.09 -0.02 0.09 46 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.14 -0.02 -0.07 47 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.01 -0.08 48 1 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.00 -0.17 49 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.01 0.07 50 1 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.02 -0.36 51 1 0.00 0.00 0.00 -0.04 0.01 0.00 0.26 -0.04 -0.02 52 1 -0.01 0.00 0.01 -0.04 0.00 0.05 0.32 -0.03 -0.36 53 1 -0.01 0.01 0.01 0.03 -0.02 -0.03 -0.25 0.13 0.26 121 122 123 A A A Frequencies -- 1497.3355 1505.0928 1513.9530 Red. masses -- 1.0587 1.0597 1.0861 Frc consts -- 1.3985 1.4144 1.4667 IR Inten -- 9.3104 19.0112 4.3522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.04 -0.01 -0.06 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 3 6 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 0.01 -0.01 -0.02 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.00 0.00 0.01 13 6 0.01 0.00 0.00 0.02 -0.02 -0.02 -0.01 0.01 0.02 14 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.13 0.18 0.12 0.42 0.41 0.29 18 1 0.00 0.00 0.00 0.04 -0.10 0.24 0.16 -0.27 0.57 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 1 0.00 0.00 -0.01 0.02 0.00 0.04 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 -0.03 -0.03 0.02 -0.01 0.00 0.01 23 1 -0.05 0.02 0.00 -0.28 -0.13 -0.01 0.15 0.08 0.00 24 1 0.01 -0.04 0.03 -0.18 0.17 0.32 0.08 -0.06 -0.17 25 1 -0.02 -0.01 -0.05 0.20 0.19 0.00 -0.08 -0.08 0.01 26 1 -0.01 0.01 0.00 0.15 0.32 -0.08 -0.08 -0.09 0.02 27 1 0.01 0.01 -0.02 -0.20 -0.27 0.11 0.07 0.10 -0.06 28 1 0.02 -0.01 0.00 -0.19 0.26 0.39 0.08 -0.09 -0.13 29 1 0.20 0.07 0.30 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.10 -0.24 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.14 0.38 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.15 -0.10 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.18 0.49 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.10 0.33 0.00 0.00 0.01 0.00 0.00 0.00 35 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 41 1 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 49 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 51 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 0.00 0.03 0.02 0.00 -0.02 0.00 0.00 0.00 53 1 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.01 0.00 -0.01 124 125 126 A A A Frequencies -- 1540.0287 1626.6171 1653.3800 Red. masses -- 2.2336 3.1493 5.1357 Frc consts -- 3.1211 4.9094 8.2718 IR Inten -- 7.0404 259.9037 60.2905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 27 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.02 0.00 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 34 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 36 6 -0.02 0.00 0.04 0.26 -0.09 0.04 -0.18 0.06 0.00 37 6 0.05 -0.02 -0.01 -0.22 0.11 0.02 0.12 -0.06 -0.02 38 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 39 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 40 1 -0.08 0.05 -0.08 0.38 -0.26 0.35 -0.14 0.10 -0.17 41 1 0.09 -0.03 0.08 -0.28 0.11 -0.18 0.32 -0.12 0.19 42 6 -0.08 0.02 -0.13 -0.03 0.01 -0.09 0.23 -0.03 -0.18 43 6 0.12 -0.02 0.00 -0.08 0.01 -0.02 -0.18 0.02 0.06 44 6 -0.04 0.00 0.11 -0.01 0.00 0.07 -0.05 0.00 0.17 45 6 -0.01 0.00 0.14 0.06 -0.01 -0.01 0.08 0.00 -0.18 46 1 -0.46 0.07 -0.15 0.11 -0.01 0.02 0.20 -0.04 0.16 47 6 0.16 -0.02 0.02 0.10 -0.01 -0.03 0.15 -0.02 -0.09 48 1 -0.19 0.05 -0.35 -0.11 0.04 -0.23 -0.16 0.03 -0.13 49 6 -0.05 0.01 -0.09 -0.11 0.01 0.08 -0.20 0.02 0.23 50 1 -0.18 0.04 -0.35 0.06 -0.01 -0.07 0.19 -0.03 0.12 51 1 -0.47 0.08 -0.13 -0.09 0.02 -0.09 -0.11 0.03 -0.17 52 1 -0.16 0.02 0.00 0.12 -0.01 -0.18 0.27 -0.03 -0.29 53 1 -0.09 0.04 0.12 0.16 -0.14 -0.39 -0.07 0.06 0.19 127 128 129 A A A Frequencies -- 1671.9540 3033.5776 3056.7505 Red. masses -- 5.7142 1.0829 1.0357 Frc consts -- 9.4114 5.8717 5.7016 IR Inten -- 47.9706 41.0991 16.9819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 0.01 -0.02 -0.08 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 8 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 6 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 0.02 -0.02 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 0.00 -0.01 -0.04 -0.02 -0.03 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.03 0.29 0.93 0.00 0.02 0.07 21 1 0.00 0.00 0.00 0.05 0.04 -0.01 0.01 0.01 0.00 22 1 0.00 0.00 0.00 -0.12 0.01 -0.11 -0.03 0.00 -0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.05 0.01 -0.03 0.51 -0.11 30 1 0.00 0.00 0.00 0.04 0.01 -0.01 -0.49 -0.20 0.08 31 1 0.00 0.00 0.00 -0.04 0.01 -0.06 0.29 -0.06 0.42 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.23 0.06 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.08 0.13 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.11 -0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.03 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.14 0.03 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.26 -0.04 0.14 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.16 -0.04 0.27 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.15 0.03 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.37 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.25 0.04 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 0.04 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.09 -0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.01 0.33 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.33 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.14 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3062.0238 3062.3708 3071.5978 Red. masses -- 1.0367 1.0361 1.0656 Frc consts -- 5.7266 5.7249 5.9232 IR Inten -- 17.6495 35.5553 69.9886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 0.01 -0.01 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 0.00 0.00 17 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.06 0.16 21 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.28 -0.24 0.07 22 1 0.01 0.00 0.01 -0.03 0.00 -0.02 0.67 -0.08 0.60 23 1 -0.02 0.09 0.63 0.00 0.01 0.04 0.00 0.00 -0.01 24 1 -0.40 -0.15 -0.15 -0.02 -0.01 -0.01 0.00 0.00 0.00 25 1 0.43 -0.40 -0.13 0.02 -0.02 -0.01 -0.01 0.01 0.00 26 1 0.00 -0.02 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 27 1 -0.07 0.07 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 28 1 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 -0.01 0.00 -0.01 0.21 -0.05 0.00 0.02 0.00 30 1 0.01 0.00 0.00 -0.21 -0.08 0.04 -0.02 -0.01 0.00 31 1 -0.01 0.00 -0.01 0.13 -0.03 0.19 0.01 0.00 0.02 32 1 0.00 -0.03 0.01 -0.08 0.54 -0.13 0.00 0.01 0.00 33 1 -0.01 0.01 0.02 0.22 -0.20 -0.32 0.01 -0.01 -0.01 34 1 0.03 0.02 0.00 -0.51 -0.26 0.08 -0.01 -0.01 0.00 35 8 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 6 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3076.4112 3079.5312 3118.1901 Red. masses -- 1.0388 1.0629 1.0852 Frc consts -- 5.7927 5.9392 6.2171 IR Inten -- 22.9260 48.6849 25.6185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.04 6 8 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 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.03 0.03 -0.02 -0.26 0.32 0.00 0.00 0.00 18 1 0.04 0.07 0.02 0.43 0.77 0.19 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.41 0.50 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.01 23 1 0.00 0.01 0.09 0.00 0.00 -0.04 0.00 0.00 0.00 24 1 -0.06 -0.02 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 25 1 0.05 -0.05 -0.02 -0.03 0.03 0.01 0.00 0.00 0.00 26 1 0.01 0.10 0.59 0.00 -0.01 -0.05 0.00 0.00 0.00 27 1 0.47 -0.46 -0.16 -0.04 0.04 0.01 0.00 0.00 0.00 28 1 0.07 0.33 -0.19 -0.01 -0.03 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 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 6 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 8 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 -0.02 41 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 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 0.04 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 136 137 138 A A A Frequencies -- 3138.8336 3140.1516 3142.7045 Red. masses -- 1.1032 1.1031 1.1034 Frc consts -- 6.4036 6.4086 6.4208 IR Inten -- 1.5699 18.3932 40.6091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 0.04 -0.05 -0.07 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 13 6 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 0.02 0.05 -0.02 0.00 0.00 0.00 -0.07 0.03 -0.06 16 6 -0.03 -0.06 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 21 1 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 0.08 0.68 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.48 0.45 0.14 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.03 -0.18 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.11 -0.11 -0.03 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 29 1 0.04 -0.46 0.10 0.00 0.00 0.00 0.02 -0.40 0.08 30 1 -0.35 -0.13 0.06 0.00 0.00 0.00 0.35 0.15 -0.07 31 1 0.05 0.00 0.06 0.00 0.00 0.00 0.44 -0.09 0.67 32 1 -0.09 0.54 -0.14 0.00 0.00 0.00 0.02 -0.10 0.02 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 34 1 0.49 0.23 -0.08 0.00 0.00 0.00 -0.09 -0.04 0.01 35 8 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 6 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3145.4805 3146.2272 3153.3137 Red. masses -- 1.1029 1.1013 1.1023 Frc consts -- 6.4291 6.4232 6.4577 IR Inten -- 52.9225 29.1621 34.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 10 8 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 0.01 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.07 13 6 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 -0.04 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 19 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.03 -0.03 0.01 0.66 0.61 -0.20 0.01 0.01 0.00 22 1 -0.01 0.00 -0.01 0.27 -0.04 0.25 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.18 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 25 1 0.00 0.00 0.00 -0.02 0.02 0.01 -0.12 0.11 0.03 26 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.11 0.69 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.46 0.45 0.14 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.04 29 1 -0.04 0.52 -0.11 0.00 0.02 0.00 0.00 0.00 0.00 30 1 0.55 0.21 -0.10 0.03 0.01 -0.01 0.00 0.00 0.00 31 1 0.04 -0.02 0.07 0.01 0.00 0.01 0.00 0.00 0.00 32 1 -0.07 0.41 -0.10 0.00 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.37 0.18 -0.06 0.02 0.01 0.00 0.00 0.00 0.00 35 8 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 6 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3156.5888 3165.6669 3171.7086 Red. masses -- 1.1045 1.1023 1.1033 Frc consts -- 6.4839 6.5086 6.5391 IR Inten -- 18.6068 14.8217 8.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.08 -0.01 -0.04 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 -0.05 17 1 -0.03 -0.55 0.72 0.00 0.03 -0.05 0.00 0.00 0.00 18 1 -0.19 -0.34 -0.10 0.01 0.03 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 -0.02 0.04 0.27 0.00 0.00 0.00 24 1 0.05 0.02 0.02 0.78 0.30 0.28 0.00 0.00 0.00 25 1 0.02 -0.02 -0.01 0.25 -0.25 -0.08 0.00 0.00 0.00 26 1 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 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 -0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.31 -0.09 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.40 0.65 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 -0.15 0.04 35 8 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 6 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 8 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3185.3961 3188.7218 3193.1989 Red. masses -- 1.0649 1.0851 1.0877 Frc consts -- 6.3662 6.5005 6.5344 IR Inten -- 17.8570 10.7673 4.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.01 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 -0.05 0.03 -0.01 -0.06 0.00 0.00 -0.01 37 6 0.04 -0.03 -0.01 -0.03 0.02 0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.21 0.10 0.55 0.18 -0.09 -0.46 0.01 -0.01 -0.04 41 1 -0.19 0.04 0.55 -0.26 0.06 0.74 -0.04 0.01 0.11 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 44 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 46 1 0.01 0.00 -0.05 0.02 0.00 -0.09 -0.17 0.00 0.74 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 48 1 0.07 -0.01 -0.02 -0.09 0.01 0.03 0.05 -0.01 -0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 50 1 -0.01 0.00 0.00 -0.04 0.01 0.01 0.46 -0.06 -0.15 51 1 -0.01 0.00 0.03 0.01 0.00 -0.05 -0.05 0.00 0.21 52 1 0.00 0.00 0.00 0.03 0.00 0.02 -0.24 0.05 -0.23 53 1 -0.26 0.22 -0.42 0.15 -0.13 0.24 0.01 -0.01 0.02 148 149 150 A A A Frequencies -- 3199.7064 3200.7878 3209.2620 Red. masses -- 1.0887 1.0991 1.0921 Frc consts -- 6.5669 6.6346 6.6268 IR Inten -- 1.2790 9.2521 18.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 -0.07 0.06 0.00 0.00 0.00 13 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 -0.06 -0.30 0.00 0.00 -0.01 27 1 -0.01 0.01 0.00 -0.17 0.15 0.06 -0.01 0.01 0.00 28 1 0.01 0.03 -0.02 0.18 0.79 -0.44 0.01 0.04 -0.02 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 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 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 0.04 41 1 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.03 44 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 45 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 46 1 -0.11 0.00 0.47 0.00 0.00 -0.02 0.07 0.00 -0.30 47 6 -0.01 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 0.05 48 1 -0.20 0.03 0.07 0.02 0.00 -0.01 -0.33 0.05 0.11 49 6 -0.04 0.01 -0.04 0.00 0.00 0.00 0.03 0.00 0.02 50 1 -0.07 0.01 0.02 -0.04 0.01 0.01 0.49 -0.07 -0.15 51 1 0.13 0.01 -0.58 -0.01 0.00 0.04 0.13 0.01 -0.57 52 1 0.43 -0.08 0.40 -0.01 0.00 -0.01 -0.29 0.05 -0.27 53 1 -0.02 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 151 152 153 A A A Frequencies -- 3218.9018 3226.6414 3281.5954 Red. masses -- 1.0960 1.0966 1.1170 Frc consts -- 6.6905 6.7265 7.0870 IR Inten -- 39.8743 17.3746 2.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.01 0.00 -0.01 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 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 0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.10 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.03 0.01 0.00 -0.03 0.23 -0.11 -0.56 41 1 0.00 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.01 -0.08 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 0.04 -0.01 -0.01 -0.06 0.01 0.02 0.00 0.00 0.00 45 6 0.06 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 46 1 -0.05 0.00 0.24 -0.02 0.00 0.09 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 0.00 0.00 48 1 -0.46 0.07 0.15 0.71 -0.10 -0.23 0.04 -0.01 -0.01 49 6 0.03 -0.01 0.03 0.02 0.00 0.02 0.00 0.00 0.00 50 1 -0.61 0.08 0.20 -0.23 0.03 0.07 0.00 0.00 0.00 51 1 0.02 0.00 -0.05 0.11 0.01 -0.48 0.00 0.00 0.00 52 1 -0.37 0.07 -0.35 -0.24 0.05 -0.22 0.00 0.00 0.00 53 1 -0.03 0.02 -0.04 0.03 -0.03 0.05 -0.39 0.32 -0.59 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 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 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5759.52612******************** X 0.99980 -0.02016 -0.00121 Y 0.02014 0.99969 -0.01462 Z 0.00150 0.01459 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01504 0.00740 0.00621 Rotational constants (GHZ): 0.31335 0.15419 0.12949 1 imaginary frequencies ignored. Zero-point vibrational energy 1155063.5 (Joules/Mol) 276.06680 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.78 62.49 92.32 97.10 108.48 (Kelvin) 125.17 143.08 153.60 181.09 185.89 224.05 243.12 299.40 304.57 322.25 339.43 361.92 368.22 372.92 383.88 418.32 448.81 450.22 490.95 502.18 516.95 527.27 549.94 573.65 590.97 595.22 628.84 654.89 663.30 692.33 718.11 741.31 751.77 807.67 819.27 886.36 909.28 913.29 938.65 974.04 1011.89 1068.95 1097.84 1153.34 1168.15 1172.31 1190.25 1208.73 1252.08 1255.09 1268.39 1276.86 1287.06 1324.16 1351.92 1356.29 1375.16 1382.83 1421.86 1438.87 1444.54 1447.23 1451.72 1457.92 1460.06 1469.77 1470.78 1487.04 1516.15 1524.53 1540.76 1547.20 1570.84 1598.70 1623.89 1645.57 1652.94 1660.69 1699.52 1707.90 1724.33 1747.20 1760.61 1786.17 1788.29 1793.91 1804.17 1838.74 1849.35 1882.34 1899.99 1910.34 1913.27 1942.66 1948.42 1972.16 1994.54 2015.32 2020.65 2033.12 2035.14 2046.51 2047.97 2051.92 2056.13 2109.13 2116.67 2120.46 2125.03 2132.10 2139.08 2143.83 2151.77 2152.80 2154.33 2165.49 2178.24 2215.75 2340.34 2378.84 2405.57 4364.64 4397.98 4405.56 4406.06 4419.34 4426.26 4430.75 4486.37 4516.08 4517.97 4521.65 4525.64 4526.71 4536.91 4541.62 4554.68 4563.38 4583.07 4587.85 4594.30 4603.66 4605.21 4617.41 4631.28 4642.41 4721.48 Zero-point correction= 0.439940 (Hartree/Particle) Thermal correction to Energy= 0.464504 Thermal correction to Enthalpy= 0.465448 Thermal correction to Gibbs Free Energy= 0.387457 Sum of electronic and zero-point Energies= -1303.675190 Sum of electronic and thermal Energies= -1303.650626 Sum of electronic and thermal Enthalpies= -1303.649682 Sum of electronic and thermal Free Energies= -1303.727673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.480 98.316 164.145 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.195 Vibrational 289.703 92.354 85.267 Vibration 1 0.594 1.982 5.507 Vibration 2 0.595 1.980 5.096 Vibration 3 0.597 1.971 4.325 Vibration 4 0.598 1.970 4.225 Vibration 5 0.599 1.965 4.007 Vibration 6 0.601 1.958 3.727 Vibration 7 0.604 1.950 3.465 Vibration 8 0.606 1.944 3.327 Vibration 9 0.611 1.927 3.008 Vibration 10 0.612 1.924 2.958 Vibration 11 0.620 1.896 2.601 Vibration 12 0.625 1.881 2.447 Vibration 13 0.641 1.828 2.060 Vibration 14 0.643 1.823 2.029 Vibration 15 0.649 1.805 1.927 Vibration 16 0.655 1.786 1.833 Vibration 17 0.664 1.760 1.720 Vibration 18 0.666 1.753 1.689 Vibration 19 0.668 1.747 1.667 Vibration 20 0.672 1.734 1.617 Vibration 21 0.687 1.691 1.470 Vibration 22 0.700 1.651 1.352 Vibration 23 0.701 1.649 1.347 Vibration 24 0.721 1.593 1.206 Vibration 25 0.726 1.577 1.171 Vibration 26 0.734 1.556 1.125 Vibration 27 0.739 1.541 1.095 Vibration 28 0.752 1.508 1.030 Vibration 29 0.765 1.473 0.967 Vibration 30 0.775 1.447 0.924 Vibration 31 0.777 1.440 0.914 Vibration 32 0.797 1.389 0.836 Vibration 33 0.814 1.349 0.780 Vibration 34 0.819 1.337 0.763 Vibration 35 0.837 1.292 0.707 Vibration 36 0.855 1.252 0.660 Vibration 37 0.870 1.216 0.621 Vibration 38 0.877 1.200 0.604 Vibration 39 0.917 1.115 0.521 Vibration 40 0.925 1.097 0.505 Vibration 41 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.605928-178 -178.217579 -410.361140 Total V=0 0.138213D+25 24.140550 55.585671 Vib (Bot) 0.191040-193 -193.718876 -446.054197 Vib (Bot) 1 0.586416D+01 0.768206 1.768859 Vib (Bot) 2 0.476270D+01 0.677853 1.560814 Vib (Bot) 3 0.321660D+01 0.507398 1.168326 Vib (Bot) 4 0.305702D+01 0.485299 1.117441 Vib (Bot) 5 0.273339D+01 0.436702 1.005542 Vib (Bot) 6 0.236459D+01 0.373757 0.860606 Vib (Bot) 7 0.206397D+01 0.314703 0.724630 Vib (Bot) 8 0.191974D+01 0.283241 0.652187 Vib (Bot) 9 0.162136D+01 0.209881 0.483268 Vib (Bot) 10 0.157824D+01 0.198172 0.456307 Vib (Bot) 11 0.129996D+01 0.113929 0.262331 Vib (Bot) 12 0.119301D+01 0.076646 0.176483 Vib (Bot) 13 0.955185D+00 -0.019912 -0.045850 Vib (Bot) 14 0.937631D+00 -0.027968 -0.064399 Vib (Bot) 15 0.881665D+00 -0.054696 -0.125943 Vib (Bot) 16 0.832672D+00 -0.079526 -0.183116 Vib (Bot) 17 0.775315D+00 -0.110522 -0.254486 Vib (Bot) 18 0.760455D+00 -0.118926 -0.273838 Vib (Bot) 19 0.749674D+00 -0.125128 -0.288117 Vib (Bot) 20 0.725504D+00 -0.139360 -0.320889 Vib (Bot) 21 0.657459D+00 -0.182131 -0.419372 Vib (Bot) 22 0.605497D+00 -0.217888 -0.501705 Vib (Bot) 23 0.603256D+00 -0.219498 -0.505414 Vib (Bot) 24 0.543743D+00 -0.264606 -0.609278 Vib (Bot) 25 0.528930D+00 -0.276602 -0.636899 Vib (Bot) 26 0.510367D+00 -0.292117 -0.672625 Vib (Bot) 27 0.497984D+00 -0.302785 -0.697187 Vib (Bot) 28 0.472291D+00 -0.325790 -0.750159 Vib (Bot) 29 0.447455D+00 -0.349250 -0.804179 Vib (Bot) 30 0.430498D+00 -0.366029 -0.842813 Vib (Bot) 31 0.426471D+00 -0.370110 -0.852211 Vib (Bot) 32 0.396452D+00 -0.401810 -0.925201 Vib (Bot) 33 0.375166D+00 -0.425777 -0.980387 Vib (Bot) 34 0.368629D+00 -0.433410 -0.997964 Vib (Bot) 35 0.347210D+00 -0.459407 -1.057824 Vib (Bot) 36 0.329553D+00 -0.482075 -1.110018 Vib (Bot) 37 0.314647D+00 -0.502176 -1.156304 Vib (Bot) 38 0.308213D+00 -0.511149 -1.176964 Vib (Bot) 39 0.276499D+00 -0.558306 -1.285547 Vib (Bot) 40 0.270440D+00 -0.567929 -1.307704 Vib (Bot) 41 0.238372D+00 -0.622744 -1.433922 Vib (V=0) 0.435766D+09 8.639253 19.892615 Vib (V=0) 1 0.638543D+01 0.805190 1.854019 Vib (V=0) 2 0.528887D+01 0.723363 1.665605 Vib (V=0) 3 0.375523D+01 0.574637 1.323150 Vib (V=0) 4 0.359764D+01 0.556018 1.280279 Vib (V=0) 5 0.327874D+01 0.515708 1.187460 Vib (V=0) 6 0.291688D+01 0.464918 1.070514 Vib (V=0) 7 0.262367D+01 0.418909 0.964573 Vib (V=0) 8 0.248378D+01 0.395113 0.909782 Vib (V=0) 9 0.219671D+01 0.341773 0.786961 Vib (V=0) 10 0.215554D+01 0.333557 0.768043 Vib (V=0) 11 0.189280D+01 0.277104 0.638056 Vib (V=0) 12 0.179355D+01 0.253715 0.584199 Vib (V=0) 13 0.157814D+01 0.198145 0.456245 Vib (V=0) 14 0.156262D+01 0.193852 0.446361 Vib (V=0) 15 0.151357D+01 0.180004 0.414474 Vib (V=0) 16 0.147126D+01 0.167689 0.386118 Vib (V=0) 17 0.142256D+01 0.153070 0.352457 Vib (V=0) 18 0.141011D+01 0.149252 0.343664 Vib (V=0) 19 0.140112D+01 0.146474 0.337269 Vib (V=0) 20 0.138111D+01 0.140228 0.322888 Vib (V=0) 21 0.132599D+01 0.122539 0.282156 Vib (V=0) 22 0.128526D+01 0.108990 0.250958 Vib (V=0) 23 0.128353D+01 0.108406 0.249613 Vib (V=0) 24 0.123869D+01 0.092961 0.214051 Vib (V=0) 25 0.122785D+01 0.089146 0.205266 Vib (V=0) 26 0.121447D+01 0.084389 0.194312 Vib (V=0) 27 0.120568D+01 0.081233 0.187046 Vib (V=0) 28 0.118779D+01 0.074741 0.172097 Vib (V=0) 29 0.117098D+01 0.068550 0.157842 Vib (V=0) 30 0.115979D+01 0.064381 0.148242 Vib (V=0) 31 0.115717D+01 0.063399 0.145981 Vib (V=0) 32 0.113810D+01 0.056181 0.129362 Vib (V=0) 33 0.112510D+01 0.051191 0.117872 Vib (V=0) 34 0.112120D+01 0.049683 0.114398 Vib (V=0) 35 0.110873D+01 0.044827 0.103217 Vib (V=0) 36 0.109884D+01 0.040933 0.094252 Vib (V=0) 37 0.109076D+01 0.037731 0.086879 Vib (V=0) 38 0.108736D+01 0.036375 0.083755 Vib (V=0) 39 0.107136D+01 0.029935 0.068928 Vib (V=0) 40 0.106845D+01 0.028755 0.066211 Vib (V=0) 41 0.105391D+01 0.022805 0.052511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.109727D+08 7.040315 16.210925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000785 -0.000002670 0.000000496 2 8 0.000001626 -0.000000547 -0.000002357 3 6 -0.000004421 0.000004141 -0.000000784 4 8 0.000002556 -0.000001557 0.000002665 5 6 0.000004115 0.000001551 0.000004475 6 8 0.000007211 0.000002743 0.000010956 7 6 0.000001501 -0.000003058 0.000003176 8 8 0.000000562 0.000000859 0.000006264 9 6 0.000000744 0.000005001 0.000006651 10 8 -0.000003837 0.000002446 -0.000000964 11 6 0.000002444 0.000000977 -0.000000074 12 6 -0.000000887 0.000001836 -0.000001355 13 6 -0.000004120 0.000003306 -0.000000656 14 6 0.000001261 -0.000002412 0.000005897 15 6 0.000003152 0.000005443 0.000008271 16 6 -0.000002714 0.000000872 0.000004585 17 1 -0.000002750 0.000005796 -0.000008536 18 1 -0.000006488 -0.000006404 -0.000000594 19 1 0.000003970 0.000001716 0.000000485 20 1 0.000001517 0.000001882 0.000005152 21 1 -0.000002645 -0.000001728 0.000002880 22 1 0.000003528 0.000001646 0.000004860 23 1 -0.000000163 0.000000382 0.000004481 24 1 -0.000002064 -0.000003633 0.000000454 25 1 0.000000703 -0.000000167 -0.000000544 26 1 0.000000816 0.000002141 0.000005088 27 1 0.000005059 -0.000004048 -0.000003426 28 1 0.000002818 -0.000000955 -0.000008228 29 1 0.000001425 0.000001334 0.000002711 30 1 -0.000005299 -0.000001421 0.000005837 31 1 0.000003668 0.000002111 0.000006956 32 1 -0.000000825 0.000001768 0.000002411 33 1 0.000003142 -0.000002838 -0.000003393 34 1 -0.000006307 -0.000002990 0.000003461 35 8 -0.000011973 -0.000002552 -0.000005458 36 6 -0.000001032 -0.000001305 -0.000007203 37 6 -0.000005477 0.000000743 0.000000408 38 6 0.000007854 0.000002426 0.000004715 39 8 -0.000005984 -0.000010374 -0.000000805 40 1 -0.000007247 -0.000000982 0.000004861 41 1 0.000000591 -0.000001735 -0.000011881 42 6 -0.000005265 -0.000000263 -0.000009142 43 6 0.000002173 -0.000000070 -0.000015023 44 6 -0.000005927 -0.000000066 -0.000000763 45 6 0.000006890 -0.000002654 -0.000013464 46 1 0.000001882 -0.000001664 -0.000013242 47 6 -0.000000338 0.000000963 0.000002050 48 1 -0.000010679 0.000003691 0.000005628 49 6 0.000009668 -0.000001091 -0.000001410 50 1 0.000013618 -0.000002925 -0.000009759 51 1 -0.000000693 0.000000967 0.000009290 52 1 0.000009906 -0.000001377 0.000002149 53 1 -0.000006482 0.000004747 -0.000008254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015023 RMS 0.000004889 1\1\GINC-CX1-27-11-1\Freq\RwB97XD\6-311G(d,p)\C20H26O7\RZEPA\20-Oct-20 13\0\\# opt=(calcall,ts,noeigentest,cartesian) wb97xd/6-311g(d,p) # sc 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CHYMICA MONACENSIS, 1669 Job cpu time: 2 days 10 hours 47 minutes 26.5 seconds. File lengths (MBytes): RWF= 2227 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 20 11:21:04 2013.