Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81090/Gau-4870.inp" -scrdir="/home/rzepa/run/81090/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4871. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5460803.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq scrf=(c pcm,solvent=water) # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38635 2.15852 -0.95911 O 2.10796 2.49809 0.21664 C 0.01269 1.70356 -0.45177 O 0.14037 1.71527 0.94463 C -1.79928 -0.04996 -0.31612 O -2.42866 -1.0953 -1.01647 C -2.80852 1.09577 -0.41274 O -3.36952 0.86598 -1.6938 C -2.22016 2.48685 -0.29156 O -0.95198 2.62677 -0.91648 C 0.6288 4.07525 1.32456 C 1.82047 2.24288 2.5765 C 1.1756 2.65293 1.27132 C -3.46394 -0.54203 -1.84752 C -4.80457 -1.05691 -1.34114 C -3.20744 -0.88714 -3.29902 H 1.91467 1.35721 -1.47391 H 1.26675 3.01888 -1.62079 H -1.63549 -0.34501 0.71907 H -3.57617 0.98045 0.36318 H -2.87816 3.20804 -0.7747 H -2.13813 2.74089 0.76933 H -0.13485 4.14995 2.10156 H 0.18534 4.35682 0.36979 H 1.43974 4.76652 1.56099 H 1.07248 2.22442 3.37083 H 2.59464 2.96316 2.845 H 2.28229 1.25879 2.49188 H -4.82385 -2.14754 -1.38881 H -5.61537 -0.66308 -1.95743 H -4.96614 -0.7551 -0.3043 H -3.24873 -1.96973 -3.43494 H -2.21935 -0.52346 -3.57779 H -3.96827 -0.42655 -3.93285 O -0.32517 0.20342 -2.27487 C 1.84106 -1.12237 0.56415 H 1.75975 -0.19643 1.11895 C 0.90538 -2.0944 0.79084 C -0.45545 0.32894 -0.95239 O 0.51761 -0.70527 -0.9698 H 0.96286 -3.01661 0.22181 C -0.18493 -2.02239 1.7524 C -0.22205 -1.07509 2.78514 C -1.25865 -2.91081 1.61203 C -1.32124 -0.99706 3.62505 H 0.60619 -0.39428 2.93126 C -2.35945 -2.82842 2.45159 H -1.23685 -3.64915 0.81831 C -2.39661 -1.86605 3.45504 H -1.34085 -0.25727 4.41661 H -3.19061 -3.51102 2.3205 H -3.25693 -1.79811 4.11065 C 3.07311 -1.27575 -0.21697 C 3.9578 -0.19361 -0.27197 C 3.39907 -2.4476 -0.90911 C 5.13757 -0.27815 -0.99978 H 3.70237 0.72612 0.24435 C 4.577 -2.52962 -1.63659 H 2.7383 -3.3059 -0.88333 C 5.45082 -1.44649 -1.68448 H 5.81117 0.57036 -1.03349 H 4.81667 -3.44364 -2.16754 H 6.37109 -1.51568 -2.25297 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= 199 maximum allowed number of steps= 378. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.386350 2.158522 -0.959111 2 8 0 2.107962 2.498089 0.216639 3 6 0 0.012686 1.703564 -0.451774 4 8 0 0.140371 1.715268 0.944632 5 6 0 -1.799282 -0.049963 -0.316121 6 8 0 -2.428663 -1.095295 -1.016472 7 6 0 -2.808522 1.095775 -0.412738 8 8 0 -3.369517 0.865980 -1.693804 9 6 0 -2.220159 2.486845 -0.291556 10 8 0 -0.951979 2.626774 -0.916483 11 6 0 0.628798 4.075247 1.324563 12 6 0 1.820465 2.242882 2.576499 13 6 0 1.175602 2.652928 1.271319 14 6 0 -3.463936 -0.542025 -1.847520 15 6 0 -4.804572 -1.056912 -1.341140 16 6 0 -3.207438 -0.887143 -3.299024 17 1 0 1.914669 1.357210 -1.473905 18 1 0 1.266747 3.018875 -1.620787 19 1 0 -1.635487 -0.345006 0.719069 20 1 0 -3.576169 0.980449 0.363177 21 1 0 -2.878162 3.208039 -0.774700 22 1 0 -2.138135 2.740890 0.769330 23 1 0 -0.134846 4.149946 2.101556 24 1 0 0.185338 4.356824 0.369785 25 1 0 1.439744 4.766519 1.560992 26 1 0 1.072481 2.224417 3.370825 27 1 0 2.594637 2.963156 2.845000 28 1 0 2.282294 1.258795 2.491882 29 1 0 -4.823852 -2.147544 -1.388811 30 1 0 -5.615368 -0.663077 -1.957430 31 1 0 -4.966144 -0.755097 -0.304295 32 1 0 -3.248729 -1.969729 -3.434945 33 1 0 -2.219348 -0.523462 -3.577791 34 1 0 -3.968273 -0.426549 -3.932850 35 8 0 -0.325165 0.203424 -2.274872 36 6 0 1.841061 -1.122371 0.564152 37 1 0 1.759754 -0.196435 1.118948 38 6 0 0.905381 -2.094400 0.790841 39 6 0 -0.455449 0.328944 -0.952390 40 8 0 0.517611 -0.705267 -0.969799 41 1 0 0.962859 -3.016609 0.221811 42 6 0 -0.184930 -2.022390 1.752404 43 6 0 -0.222051 -1.075092 2.785137 44 6 0 -1.258652 -2.910805 1.612028 45 6 0 -1.321238 -0.997063 3.625049 46 1 0 0.606189 -0.394276 2.931259 47 6 0 -2.359453 -2.828422 2.451585 48 1 0 -1.236852 -3.649152 0.818306 49 6 0 -2.396610 -1.866045 3.455037 50 1 0 -1.340855 -0.257272 4.416612 51 1 0 -3.190607 -3.511020 2.320499 52 1 0 -3.256933 -1.798115 4.110646 53 6 0 3.073111 -1.275746 -0.216968 54 6 0 3.957800 -0.193606 -0.271968 55 6 0 3.399070 -2.447595 -0.909107 56 6 0 5.137569 -0.278155 -0.999784 57 1 0 3.702365 0.726122 0.244346 58 6 0 4.577001 -2.529616 -1.636586 59 1 0 2.738301 -3.305899 -0.883327 60 6 0 5.450817 -1.446494 -1.684481 61 1 0 5.811175 0.570358 -1.033488 62 1 0 4.816668 -3.443642 -2.167541 63 1 0 6.371088 -1.515675 -2.252967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1730691 0.1147451 0.1074933 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3843.0003356290 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.9350223623 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= 63. 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= 774 RedAO= T EigKep= 1.56D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44352075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 2369 301. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1595 747. Error on total polarization charges = 0.01512 SCF Done: E(RwB97XD) = -1535.16260728 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.14472482D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 186 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 8.95D-02 7.70D-02. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 6.61D-03 1.94D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.21D-04 2.38D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.64D-06 2.11D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.95D-08 1.67D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.24D-10 1.72D-06. 178 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 8.35D-13 9.35D-08. 64 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 5.54D-15 5.59D-09. 10 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.24D-15 1.92D-09. 9 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.92D-15 2.14D-09. 7 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 1.30D-15 2.31D-09. 2 vectors produced by pass 11 Test12= 7.90D-14 1.00D-09 XBig12= 9.55D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 1386 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31875 -19.27604 -19.26749 -19.26525 -19.25914 Alpha occ. eigenvalues -- -19.25777 -19.25515 -10.40247 -10.40120 -10.39392 Alpha occ. eigenvalues -- -10.39151 -10.34648 -10.34193 -10.33929 -10.33716 Alpha occ. eigenvalues -- -10.33261 -10.33059 -10.31450 -10.31018 -10.30317 Alpha occ. eigenvalues -- -10.30297 -10.30181 -10.29919 -10.29861 -10.29805 Alpha occ. eigenvalues -- -10.29585 -10.29511 -10.29477 -10.29409 -10.28138 Alpha occ. eigenvalues -- -10.27380 -10.27132 -10.26687 -1.23313 -1.21210 Alpha occ. eigenvalues -- -1.19762 -1.16145 -1.11202 -1.10538 -1.02477 Alpha occ. eigenvalues -- -0.98411 -0.97533 -0.92384 -0.92226 -0.91622 Alpha occ. eigenvalues -- -0.87824 -0.86320 -0.85796 -0.85415 -0.83925 Alpha occ. eigenvalues -- -0.82816 -0.80785 -0.79986 -0.79447 -0.75170 Alpha occ. eigenvalues -- -0.74367 -0.73142 -0.71795 -0.71457 -0.69777 Alpha occ. eigenvalues -- -0.69189 -0.67984 -0.66662 -0.66414 -0.63014 Alpha occ. eigenvalues -- -0.62528 -0.62185 -0.61771 -0.61245 -0.59106 Alpha occ. eigenvalues -- -0.58798 -0.57554 -0.57005 -0.56898 -0.55871 Alpha occ. eigenvalues -- -0.55601 -0.55172 -0.54829 -0.54030 -0.53948 Alpha occ. eigenvalues -- -0.53702 -0.53124 -0.52087 -0.51871 -0.51661 Alpha occ. eigenvalues -- -0.51437 -0.50552 -0.50361 -0.48947 -0.48694 Alpha occ. eigenvalues -- -0.48330 -0.48260 -0.48053 -0.47670 -0.47601 Alpha occ. eigenvalues -- -0.47396 -0.46373 -0.46035 -0.45807 -0.45146 Alpha occ. eigenvalues -- -0.44957 -0.44739 -0.44216 -0.43923 -0.43706 Alpha occ. eigenvalues -- -0.43434 -0.42892 -0.42787 -0.41836 -0.41630 Alpha occ. eigenvalues -- -0.39300 -0.38387 -0.37390 -0.37059 -0.35739 Alpha occ. eigenvalues -- -0.35161 -0.34814 -0.34458 -0.34216 -0.33194 Alpha occ. eigenvalues -- -0.29208 Alpha virt. eigenvalues -- -0.05470 -0.00268 0.04719 0.05087 0.06762 Alpha virt. eigenvalues -- 0.10652 0.11784 0.12286 0.12776 0.13523 Alpha virt. eigenvalues -- 0.13981 0.14344 0.14977 0.15834 0.16186 Alpha virt. eigenvalues -- 0.16460 0.16656 0.16871 0.17218 0.17443 Alpha virt. eigenvalues -- 0.18062 0.18248 0.18886 0.19161 0.19539 Alpha virt. eigenvalues -- 0.20147 0.20667 0.20810 0.20966 0.21236 Alpha virt. eigenvalues -- 0.21737 0.21999 0.22226 0.22653 0.22853 Alpha virt. eigenvalues -- 0.23117 0.23739 0.23922 0.24348 0.24563 Alpha virt. eigenvalues -- 0.25408 0.25767 0.26412 0.26495 0.27533 Alpha virt. eigenvalues -- 0.28435 0.28871 0.29582 0.30259 0.30709 Alpha virt. eigenvalues -- 0.31077 0.31204 0.31629 0.31972 0.32308 Alpha virt. eigenvalues -- 0.33347 0.34329 0.34558 0.34922 0.35279 Alpha virt. eigenvalues -- 0.36088 0.36135 0.36502 0.36901 0.37644 Alpha virt. eigenvalues -- 0.37745 0.38189 0.38587 0.38872 0.39370 Alpha virt. eigenvalues -- 0.39678 0.40524 0.40719 0.41817 0.42694 Alpha virt. eigenvalues -- 0.43266 0.44515 0.44852 0.45142 0.45707 Alpha virt. eigenvalues -- 0.46428 0.46808 0.47272 0.47904 0.48085 Alpha virt. eigenvalues -- 0.48405 0.48503 0.48893 0.49574 0.49756 Alpha virt. eigenvalues -- 0.50255 0.50445 0.50913 0.51181 0.51368 Alpha virt. eigenvalues -- 0.51535 0.52032 0.52415 0.52587 0.52852 Alpha virt. eigenvalues -- 0.53415 0.54170 0.54632 0.54721 0.54969 Alpha virt. eigenvalues -- 0.55438 0.55820 0.56559 0.56745 0.56866 Alpha virt. eigenvalues -- 0.57856 0.58413 0.58706 0.59262 0.59462 Alpha virt. eigenvalues -- 0.60106 0.60503 0.60818 0.61608 0.62059 Alpha virt. eigenvalues -- 0.62292 0.62715 0.63730 0.63890 0.64316 Alpha virt. eigenvalues -- 0.65037 0.65734 0.65932 0.66085 0.66421 Alpha virt. eigenvalues -- 0.67087 0.67203 0.67386 0.67530 0.67844 Alpha virt. eigenvalues -- 0.68082 0.68428 0.68542 0.68991 0.69211 Alpha virt. eigenvalues -- 0.69424 0.69813 0.70169 0.70424 0.70606 Alpha virt. eigenvalues -- 0.71319 0.71486 0.71746 0.72105 0.72490 Alpha virt. eigenvalues -- 0.72762 0.73686 0.73915 0.74662 0.75447 Alpha virt. eigenvalues -- 0.75942 0.76107 0.76932 0.77654 0.77992 Alpha virt. eigenvalues -- 0.78531 0.79916 0.80233 0.80815 0.81085 Alpha virt. eigenvalues -- 0.81742 0.82148 0.82554 0.83268 0.83384 Alpha virt. eigenvalues -- 0.83837 0.84353 0.85953 0.86393 0.87046 Alpha virt. eigenvalues -- 0.88276 0.88605 0.89061 0.89687 0.90457 Alpha virt. eigenvalues -- 0.91362 0.92040 0.92940 0.93048 0.94179 Alpha virt. eigenvalues -- 0.94408 0.94573 0.95408 0.95788 0.96962 Alpha virt. eigenvalues -- 0.97570 0.98274 0.98450 0.99203 0.99344 Alpha virt. eigenvalues -- 1.00788 1.00872 1.02119 1.02422 1.03590 Alpha virt. eigenvalues -- 1.03962 1.04763 1.05759 1.06967 1.07569 Alpha virt. eigenvalues -- 1.08408 1.09222 1.09924 1.10167 1.10769 Alpha virt. eigenvalues -- 1.11352 1.11749 1.12422 1.13946 1.14035 Alpha virt. eigenvalues -- 1.14625 1.15163 1.15497 1.16322 1.16967 Alpha virt. eigenvalues -- 1.17217 1.18022 1.18722 1.18993 1.19606 Alpha virt. eigenvalues -- 1.19963 1.21160 1.21874 1.21993 1.22571 Alpha virt. eigenvalues -- 1.23553 1.24661 1.24863 1.26163 1.26949 Alpha virt. eigenvalues -- 1.27919 1.28181 1.29998 1.31434 1.32430 Alpha virt. eigenvalues -- 1.33043 1.33420 1.33986 1.35167 1.36807 Alpha virt. eigenvalues -- 1.37719 1.38327 1.38816 1.41204 1.42343 Alpha virt. eigenvalues -- 1.43305 1.43780 1.45472 1.45906 1.47496 Alpha virt. eigenvalues -- 1.47841 1.48456 1.49204 1.49548 1.50783 Alpha virt. eigenvalues -- 1.51672 1.52192 1.52676 1.53142 1.53360 Alpha virt. eigenvalues -- 1.53878 1.54374 1.54596 1.54641 1.54942 Alpha virt. eigenvalues -- 1.55747 1.55999 1.56517 1.56936 1.57430 Alpha virt. eigenvalues -- 1.58490 1.58882 1.59399 1.60115 1.60472 Alpha virt. eigenvalues -- 1.60713 1.61353 1.61924 1.62802 1.62865 Alpha virt. eigenvalues -- 1.63411 1.63795 1.63962 1.64369 1.64900 Alpha virt. eigenvalues -- 1.65061 1.65455 1.66006 1.66544 1.67266 Alpha virt. eigenvalues -- 1.67530 1.67974 1.68538 1.69274 1.69482 Alpha virt. eigenvalues -- 1.69871 1.70207 1.70516 1.71174 1.71298 Alpha virt. eigenvalues -- 1.72004 1.72902 1.73354 1.73596 1.74088 Alpha virt. eigenvalues -- 1.74926 1.75659 1.76153 1.76468 1.77257 Alpha virt. eigenvalues -- 1.77395 1.77986 1.78379 1.79095 1.79741 Alpha virt. eigenvalues -- 1.80724 1.81229 1.82078 1.82270 1.82964 Alpha virt. eigenvalues -- 1.83561 1.83946 1.84206 1.85145 1.85519 Alpha virt. eigenvalues -- 1.86214 1.86346 1.87202 1.87631 1.87968 Alpha virt. eigenvalues -- 1.88118 1.89037 1.90372 1.90843 1.91674 Alpha virt. eigenvalues -- 1.92304 1.93462 1.93939 1.94443 1.94907 Alpha virt. eigenvalues -- 1.94918 1.95972 1.97077 1.97304 1.98149 Alpha virt. eigenvalues -- 1.98195 1.98691 1.99004 1.99157 1.99728 Alpha virt. eigenvalues -- 1.99921 2.00202 2.00724 2.00971 2.01009 Alpha virt. eigenvalues -- 2.01272 2.01693 2.01985 2.02574 2.03360 Alpha virt. eigenvalues -- 2.03699 2.04188 2.05041 2.06401 2.06807 Alpha virt. eigenvalues -- 2.07228 2.08821 2.09348 2.09601 2.09882 Alpha virt. eigenvalues -- 2.11485 2.12802 2.13784 2.15307 2.16247 Alpha virt. eigenvalues -- 2.16500 2.17336 2.18341 2.19419 2.20312 Alpha virt. eigenvalues -- 2.22116 2.22738 2.23434 2.23857 2.25032 Alpha virt. eigenvalues -- 2.25422 2.26420 2.26887 2.28251 2.28894 Alpha virt. eigenvalues -- 2.29724 2.30668 2.33653 2.33990 2.34288 Alpha virt. eigenvalues -- 2.35852 2.37185 2.38011 2.38224 2.38682 Alpha virt. eigenvalues -- 2.39300 2.40196 2.40621 2.41601 2.41968 Alpha virt. eigenvalues -- 2.42447 2.42721 2.43289 2.44244 2.45499 Alpha virt. eigenvalues -- 2.45924 2.46553 2.47017 2.47705 2.49210 Alpha virt. eigenvalues -- 2.50050 2.50512 2.51536 2.51857 2.53056 Alpha virt. eigenvalues -- 2.53570 2.54214 2.56188 2.56602 2.57578 Alpha virt. eigenvalues -- 2.58016 2.59941 2.60776 2.61374 2.61592 Alpha virt. eigenvalues -- 2.62441 2.63301 2.63545 2.64592 2.64698 Alpha virt. eigenvalues -- 2.65235 2.65440 2.66915 2.67628 2.68011 Alpha virt. eigenvalues -- 2.68143 2.68997 2.69348 2.69935 2.70335 Alpha virt. eigenvalues -- 2.70616 2.70685 2.71683 2.72421 2.72574 Alpha virt. eigenvalues -- 2.72705 2.73563 2.74044 2.74679 2.75353 Alpha virt. eigenvalues -- 2.75753 2.75931 2.76773 2.77451 2.77873 Alpha virt. eigenvalues -- 2.79125 2.80119 2.81433 2.81919 2.82284 Alpha virt. eigenvalues -- 2.84273 2.85309 2.85589 2.86309 2.86871 Alpha virt. eigenvalues -- 2.87187 2.88093 2.89037 2.89362 2.91190 Alpha virt. eigenvalues -- 2.91606 2.91880 2.92606 2.92813 2.93271 Alpha virt. eigenvalues -- 2.94363 2.95255 2.95561 2.96269 2.96457 Alpha virt. eigenvalues -- 2.97069 2.98199 2.98803 2.99711 3.00429 Alpha virt. eigenvalues -- 3.00508 3.01121 3.01710 3.03082 3.04649 Alpha virt. eigenvalues -- 3.05868 3.06323 3.07321 3.08414 3.08781 Alpha virt. eigenvalues -- 3.10065 3.11645 3.12186 3.13258 3.15908 Alpha virt. eigenvalues -- 3.16295 3.17149 3.17288 3.18667 3.19081 Alpha virt. eigenvalues -- 3.19870 3.20678 3.20988 3.21588 3.23296 Alpha virt. eigenvalues -- 3.24949 3.26325 3.27525 3.28074 3.28990 Alpha virt. eigenvalues -- 3.29782 3.30618 3.31503 3.33048 3.33528 Alpha virt. eigenvalues -- 3.34997 3.36500 3.36600 3.38580 3.39488 Alpha virt. eigenvalues -- 3.40836 3.42808 3.44415 3.44885 3.46149 Alpha virt. eigenvalues -- 3.46661 3.46929 3.48076 3.49785 3.51274 Alpha virt. eigenvalues -- 3.52877 3.54847 3.57167 3.59472 3.60171 Alpha virt. eigenvalues -- 3.61709 3.62481 3.64031 3.64544 3.70427 Alpha virt. eigenvalues -- 3.73596 3.76265 3.78134 3.80960 3.87515 Alpha virt. eigenvalues -- 3.87716 3.88377 3.89068 3.90180 3.91714 Alpha virt. eigenvalues -- 3.92717 3.92933 3.94641 3.95637 3.98914 Alpha virt. eigenvalues -- 4.01388 4.04950 4.06048 4.07784 4.09359 Alpha virt. eigenvalues -- 4.10846 4.11853 4.12294 4.13293 4.14388 Alpha virt. eigenvalues -- 4.20322 4.22195 4.22981 4.23495 4.23822 Alpha virt. eigenvalues -- 4.24490 4.26307 4.27976 4.28572 4.31401 Alpha virt. eigenvalues -- 4.33907 4.37926 4.38677 4.43791 4.44324 Alpha virt. eigenvalues -- 4.45650 4.68007 4.92944 4.94182 5.03247 Alpha virt. eigenvalues -- 5.12032 5.15857 5.17728 5.18678 5.19621 Alpha virt. eigenvalues -- 5.22944 5.25642 5.28309 5.35005 5.42394 Alpha virt. eigenvalues -- 5.43324 5.45211 5.50702 5.54931 5.65415 Alpha virt. eigenvalues -- 5.69709 5.79060 5.86592 5.94279 5.97306 Alpha virt. eigenvalues -- 23.64670 23.73692 23.76392 23.80282 23.81084 Alpha virt. eigenvalues -- 23.85312 23.96013 23.97626 24.00372 24.01105 Alpha virt. eigenvalues -- 24.03447 24.04532 24.05208 24.06108 24.06614 Alpha virt. eigenvalues -- 24.06887 24.08271 24.08453 24.08798 24.19013 Alpha virt. eigenvalues -- 24.19982 24.23479 24.23753 24.25861 24.32320 Alpha virt. eigenvalues -- 24.32898 49.98444 50.06158 50.07700 50.07840 Alpha virt. eigenvalues -- 50.11507 50.13312 50.15046 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.053094 2 O -0.381924 3 C 0.067487 4 O -0.364387 5 C 0.013069 6 O -0.387816 7 C -0.037273 8 O -0.380925 9 C 0.016389 10 O -0.375660 11 C -0.247384 12 C -0.289997 13 C 0.115050 14 C 0.145490 15 C -0.243275 16 C -0.265162 17 H 0.152698 18 H 0.148631 19 H 0.190048 20 H 0.150104 21 H 0.145687 22 H 0.147620 23 H 0.135664 24 H 0.133925 25 H 0.133701 26 H 0.148712 27 H 0.144813 28 H 0.137016 29 H 0.127957 30 H 0.125360 31 H 0.119816 32 H 0.122309 33 H 0.128443 34 H 0.123814 35 O -0.378824 36 C -0.206565 37 H 0.154475 38 C 0.043635 39 C 0.437383 40 O -0.293873 41 H 0.151205 42 C -0.122383 43 C -0.096430 44 C -0.080987 45 C -0.118385 46 H 0.137533 47 C -0.111386 48 H 0.128601 49 C -0.109336 50 H 0.134985 51 H 0.135790 52 H 0.137577 53 C 0.022860 54 C -0.125439 55 C -0.098043 56 C -0.131677 57 H 0.146391 58 C -0.124235 59 H 0.128943 60 C -0.109651 61 H 0.130298 62 H 0.131736 63 H 0.132707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354424 2 O -0.381924 3 C 0.067487 4 O -0.364387 5 C 0.203117 6 O -0.387816 7 C 0.112830 8 O -0.380925 9 C 0.309696 10 O -0.375660 11 C 0.155907 12 C 0.140543 13 C 0.115050 14 C 0.145490 15 C 0.129857 16 C 0.109404 35 O -0.378824 36 C -0.052090 38 C 0.194840 39 C 0.437383 40 O -0.293873 42 C -0.122383 43 C 0.041103 44 C 0.047613 45 C 0.016600 47 C 0.024404 49 C 0.028241 53 C 0.022860 54 C 0.020951 55 C 0.030900 56 C -0.001379 58 C 0.007501 60 C 0.023056 APT charges: 1 1 C -0.727502 2 O -0.133386 3 C 0.103614 4 O -0.188380 5 C -0.003232 6 O -0.174769 7 C -0.465063 8 O -0.139251 9 C -1.125990 10 O -0.197526 11 C -1.394968 12 C -1.168425 13 C -0.086470 14 C -0.126077 15 C -1.430838 16 C -1.195773 17 H 0.239774 18 H 0.635563 19 H 0.277156 20 H 0.532184 21 H 0.839368 22 H 0.333734 23 H 0.410191 24 H 0.271829 25 H 0.800673 26 H 0.390842 27 H 0.841064 28 H 0.094796 29 H 0.472300 30 H 0.877511 31 H 0.180613 32 H 0.509328 33 H -0.063324 34 H 0.851187 35 O -0.149471 36 C -0.170680 37 H 0.179870 38 C -0.481485 39 C 0.048925 40 O -0.156607 41 H 0.556706 42 C -0.193451 43 C -0.531303 44 C -0.586728 45 C -0.517345 46 H 0.206311 47 C -0.620678 48 H 0.445561 49 C -0.695299 50 H 0.655254 51 H 0.882927 52 H 0.990589 53 C -0.488606 54 C -0.407207 55 C -0.502493 56 C -0.573559 57 H 0.090921 58 C -0.613073 59 H 0.293681 60 C -0.812938 61 H 0.830282 62 H 0.995742 63 H 1.283404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.147835 2 O -0.133386 3 C 0.103614 4 O -0.188380 5 C 0.273924 6 O -0.174769 7 C 0.067122 8 O -0.139251 9 C 0.047112 10 O -0.197526 11 C 0.087724 12 C 0.158276 13 C -0.086470 14 C -0.126077 15 C 0.099585 16 C 0.101418 35 O -0.149471 36 C 0.009190 38 C 0.075220 39 C 0.048925 40 O -0.156607 42 C -0.193451 43 C -0.324993 44 C -0.141167 45 C 0.137910 47 C 0.262249 49 C 0.295291 53 C -0.488606 54 C -0.316286 55 C -0.208812 56 C 0.256723 58 C 0.382669 60 C 0.470467 Electronic spatial extent (au): = 12263.2795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5740 Y= -0.5973 Z= 7.2920 Tot= 7.3389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -172.1905 YY= -177.5657 ZZ= -191.5721 XY= 2.4762 XZ= -11.8508 YZ= 11.3824 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2523 YY= 2.8770 ZZ= -11.1293 XY= 2.4762 XZ= -11.8508 YZ= 11.3824 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.4121 YYY= 10.5563 ZZZ= 38.7152 XYY= -8.1447 XXY= -15.9835 XXZ= -26.3517 XZZ= -18.4779 YZZ= 21.1809 YYZ= -3.0244 XYZ= 19.9222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7790.4055 YYYY= -4174.8569 ZZZZ= -3637.8473 XXXY= 74.8718 XXXZ= -272.9091 YYYX= -0.1739 YYYZ= 148.7398 ZZZX= -34.4368 ZZZY= 114.5891 XXYY= -2007.7587 XXZZ= -1839.2082 YYZZ= -1343.7729 XXYZ= 106.9170 YYXZ= -63.4206 ZZXY= 64.1627 N-N= 3.842935022362D+03 E-N=-1.127340569762D+04 KE= 1.529561132880D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 381.903 10.053 347.024 -20.895 -8.966 377.866 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013221 -0.000004617 -0.000016865 2 8 -0.000012808 0.000011630 0.000010098 3 6 -0.000002782 0.000018453 0.000013833 4 8 -0.000015709 -0.000020027 0.000007049 5 6 -0.000002416 0.000008729 -0.000000302 6 8 -0.000001916 -0.000003492 0.000002255 7 6 0.000005031 -0.000001042 -0.000003232 8 8 0.000002301 -0.000000542 -0.000001014 9 6 -0.000002228 -0.000006441 0.000000039 10 8 0.000009121 0.000009717 0.000006960 11 6 -0.000002370 -0.000003335 -0.000005210 12 6 0.000025883 -0.000000412 0.000030155 13 6 0.000024178 0.000018186 -0.000005821 14 6 0.000000251 -0.000000282 -0.000004266 15 6 0.000002915 -0.000001506 -0.000001268 16 6 0.000003173 -0.000000202 -0.000000981 17 1 -0.000002337 0.000003499 -0.000000173 18 1 0.000007438 0.000000669 0.000005355 19 1 0.000003398 -0.000004302 -0.000002233 20 1 -0.000001437 0.000002577 0.000000394 21 1 -0.000003053 -0.000001380 0.000002041 22 1 -0.000000956 -0.000001538 0.000002359 23 1 -0.000002233 0.000001290 0.000003461 24 1 -0.000004489 -0.000003000 0.000000974 25 1 -0.000000686 -0.000004187 0.000004545 26 1 -0.000009526 -0.000004310 -0.000005102 27 1 -0.000008284 -0.000001480 0.000009579 28 1 -0.000032406 -0.000006328 -0.000032497 29 1 0.000001583 -0.000000495 -0.000003037 30 1 0.000000396 -0.000001225 -0.000002728 31 1 0.000000365 -0.000001107 -0.000002701 32 1 0.000000221 0.000001717 -0.000003606 33 1 0.000000767 0.000002958 -0.000001319 34 1 0.000002130 0.000002855 -0.000000809 35 8 0.000837031 -0.000893845 0.001298859 36 6 0.002814127 -0.000922471 0.003275701 37 1 0.000020878 0.000007468 0.000008779 38 6 -0.000137646 0.000402951 -0.000490745 39 6 0.000001742 -0.000044075 -0.000024583 40 8 -0.003556785 0.001430379 -0.004033370 41 1 0.000010484 0.000003960 -0.000005112 42 6 0.000025209 0.000007497 -0.000012876 43 6 -0.000005370 -0.000003535 -0.000000251 44 6 -0.000010784 -0.000007944 -0.000001394 45 6 -0.000002106 -0.000004124 -0.000002705 46 1 0.000007073 0.000003243 -0.000005134 47 6 0.000004739 -0.000004437 -0.000006791 48 1 0.000001675 -0.000000682 -0.000001952 49 6 -0.000000404 -0.000001249 -0.000000708 50 1 -0.000000810 -0.000003519 -0.000001010 51 1 0.000000632 -0.000002159 -0.000004255 52 1 0.000000073 -0.000003811 -0.000002199 53 6 0.000024334 0.000000440 -0.000021559 54 6 -0.000000718 0.000010018 0.000003845 55 6 -0.000008577 -0.000001301 0.000007539 56 6 -0.000010111 0.000001942 0.000008010 57 1 0.000002341 -0.000007858 0.000003505 58 6 0.000016127 0.000006939 -0.000007735 59 1 0.000009390 0.000011363 0.000001782 60 6 -0.000003435 -0.000007846 -0.000002471 61 1 -0.000005461 -0.000002603 0.000002039 62 1 0.000000823 0.000010827 0.000003002 63 1 -0.000004765 0.000003404 0.000005858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004033370 RMS 0.000534963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12819 0.00017 0.00019 0.00037 0.00046 Eigenvalues --- 0.00050 0.00072 0.00083 0.00104 0.00123 Eigenvalues --- 0.00147 0.00176 0.00183 0.00196 0.00242 Eigenvalues --- 0.00273 0.00291 0.00362 0.00443 0.00458 Eigenvalues --- 0.00620 0.00776 0.00816 0.00870 0.00903 Eigenvalues --- 0.01138 0.01199 0.01461 0.01499 0.01527 Eigenvalues --- 0.01607 0.01659 0.01899 0.01934 0.02436 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03345 0.03441 0.03528 0.03720 0.04186 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05521 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06318 0.06438 0.06566 0.06755 0.06987 Eigenvalues --- 0.07201 0.07509 0.07560 0.07768 0.08284 Eigenvalues --- 0.08344 0.08842 0.08938 0.09510 0.09628 Eigenvalues --- 0.09753 0.09905 0.10336 0.10364 0.10378 Eigenvalues --- 0.10538 0.10628 0.10718 0.11230 0.11579 Eigenvalues --- 0.11841 0.12084 0.12329 0.12796 0.13151 Eigenvalues --- 0.13216 0.13801 0.14621 0.14972 0.15566 Eigenvalues --- 0.16269 0.17727 0.17883 0.18361 0.18545 Eigenvalues --- 0.18632 0.19768 0.20139 0.20555 0.20659 Eigenvalues --- 0.20675 0.21208 0.21958 0.22375 0.22480 Eigenvalues --- 0.23555 0.23671 0.24532 0.24959 0.25623 Eigenvalues --- 0.26263 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34185 0.36558 0.37756 0.38007 0.41050 Eigenvalues --- 0.42874 0.44317 0.44653 0.46000 0.46179 Eigenvalues --- 0.49303 0.50357 0.53239 0.55339 0.56882 Eigenvalues --- 0.56958 0.58037 0.60083 0.61597 0.63207 Eigenvalues --- 0.64452 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75849 0.76479 0.78663 Eigenvalues --- 0.78717 0.79292 0.79340 0.80598 0.81177 Eigenvalues --- 0.83061 0.83845 0.83978 0.84978 0.85370 Eigenvalues --- 0.85733 0.85943 0.86958 0.87720 0.88606 Eigenvalues --- 0.89694 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98424 1.01450 1.02137 1.02787 1.10739 Eigenvalues --- 1.11029 1.13521 1.14153 1.25716 1.30441 Eigenvalues --- 1.30585 1.30775 1.33485 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69144 0.33016 -0.30024 -0.25603 0.23321 X35 Z39 Y36 X38 X36 1 -0.21297 -0.18582 0.18201 -0.15925 -0.12322 RFO step: Lambda0=2.935404065D-04 Lambda=-3.69402608D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.958 TrRot= -0.000359 -0.000763 0.000442 -0.750009 -0.000100 0.750132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61982 -0.00001 0.00000 0.00023 -0.00049 2.61933 Y1 4.07901 0.00000 0.00000 -0.02933 -0.02989 4.04912 Z1 -1.81246 -0.00002 0.00000 -0.00471 -0.00435 -1.81681 X2 3.98347 -0.00001 0.00000 -0.00038 -0.00135 3.98213 Y2 4.72071 0.00001 0.00000 -0.01791 -0.01816 4.70255 Z2 0.40939 0.00001 0.00000 -0.00658 -0.00617 0.40322 X3 0.02397 0.00000 0.00000 -0.00240 -0.00309 0.02088 Y3 3.21927 0.00002 0.00000 -0.01824 -0.01906 3.20021 Z3 -0.85373 0.00001 0.00000 -0.00337 -0.00314 -0.85687 X4 0.26526 -0.00002 0.00000 -0.00049 -0.00138 0.26388 Y4 3.24139 -0.00002 0.00000 -0.01310 -0.01371 3.22768 Z4 1.78510 0.00001 0.00000 -0.00237 -0.00213 1.78297 X5 -3.40015 0.00000 0.00000 -0.01734 -0.01765 -3.41780 Y5 -0.09442 0.00001 0.00000 0.00205 0.00083 -0.09359 Z5 -0.59738 0.00000 0.00000 0.00370 0.00390 -0.59348 X6 -4.58951 0.00000 0.00000 -0.03108 -0.03105 -4.62056 Y6 -2.06981 0.00000 0.00000 0.00326 0.00180 -2.06800 Z6 -1.92085 0.00000 0.00000 0.01264 0.01288 -1.90797 X7 -5.30734 0.00001 0.00000 -0.00809 -0.00865 -5.31599 Y7 2.07071 0.00000 0.00000 0.00910 0.00763 2.07835 Z7 -0.77996 0.00000 0.00000 0.00057 0.00049 -0.77948 X8 -6.36746 0.00000 0.00000 -0.01678 -0.01711 -6.38458 Y8 1.63647 0.00000 0.00000 0.00818 0.00641 1.64288 Z8 -3.20083 0.00000 0.00000 0.00452 0.00438 -3.19644 X9 -4.19549 0.00000 0.00000 0.00444 0.00355 -4.19195 Y9 4.69946 -0.00001 0.00000 0.00437 0.00305 4.70251 Z9 -0.55096 0.00000 0.00000 -0.00536 -0.00555 -0.55651 X10 -1.79898 0.00001 0.00000 0.00604 0.00520 -1.79378 Y10 4.96388 0.00001 0.00000 -0.00814 -0.00924 4.95464 Z10 -1.73190 0.00001 0.00000 -0.00353 -0.00355 -1.73545 X11 1.18826 0.00000 0.00000 0.00040 -0.00108 1.18717 Y11 7.70110 0.00000 0.00000 -0.00961 -0.01006 7.69104 Z11 2.50306 -0.00001 0.00000 -0.01694 -0.01694 2.48612 X12 3.44018 0.00003 0.00000 -0.00274 -0.00397 3.43621 Y12 4.23843 0.00000 0.00000 0.00005 0.00004 4.23847 Z12 4.86888 0.00003 0.00000 -0.00372 -0.00331 4.86557 X13 2.22157 0.00002 0.00000 -0.00155 -0.00270 2.21887 Y13 5.01331 0.00002 0.00000 -0.01105 -0.01137 5.00194 Z13 2.40244 -0.00001 0.00000 -0.00821 -0.00795 2.39450 X14 -6.54589 0.00000 0.00000 -0.02393 -0.02391 -6.56980 Y14 -1.02428 0.00000 0.00000 0.00791 0.00610 -1.01818 Z14 -3.49131 0.00000 0.00000 0.00839 0.00842 -3.48289 X15 -9.07933 0.00000 0.00000 -0.02840 -0.02833 -9.10765 Y15 -1.99727 0.00000 0.00000 0.01749 0.01544 -1.98183 Z15 -2.53439 0.00000 0.00000 0.00654 0.00645 -2.52794 X16 -6.06118 0.00000 0.00000 -0.02276 -0.02246 -6.08364 Y16 -1.67646 0.00000 0.00000 0.00296 0.00102 -1.67543 Z16 -6.23425 0.00000 0.00000 0.00955 0.00966 -6.22459 X17 3.61820 0.00000 0.00000 -0.00291 -0.00337 3.61483 Y17 2.56475 0.00000 0.00000 -0.03812 -0.03862 2.52613 Z17 -2.78528 0.00000 0.00000 0.00577 0.00630 -2.77898 X18 2.39381 0.00001 0.00000 0.00687 0.00604 2.39984 Y18 5.70485 0.00000 0.00000 -0.03612 -0.03680 5.66805 Z18 -3.06284 0.00001 0.00000 -0.01469 -0.01446 -3.07730 X19 -3.09062 0.00000 0.00000 -0.02097 -0.02135 -3.11197 Y19 -0.65197 0.00000 0.00000 0.00768 0.00663 -0.64534 Z19 1.35884 0.00000 0.00000 0.00544 0.00570 1.36454 X20 -6.75798 0.00000 0.00000 -0.00661 -0.00725 -6.76523 Y20 1.85278 0.00000 0.00000 0.01907 0.01753 1.87031 Z20 0.68631 0.00000 0.00000 0.00389 0.00371 0.69001 X21 -5.43894 0.00000 0.00000 0.01082 0.00982 -5.42912 Y21 6.06232 0.00000 0.00000 0.00853 0.00700 6.06932 Z21 -1.46397 0.00000 0.00000 -0.00813 -0.00849 -1.47246 X22 -4.04049 0.00000 0.00000 0.00496 0.00386 -4.03663 Y22 5.17953 0.00000 0.00000 0.00743 0.00627 5.18580 Z22 1.45382 0.00000 0.00000 -0.00591 -0.00611 1.44771 X23 -0.25482 0.00000 0.00000 -0.00048 -0.00209 -0.25692 Y23 7.84226 0.00000 0.00000 -0.00418 -0.00470 7.83756 Z23 3.97136 0.00000 0.00000 -0.01823 -0.01834 3.95302 X24 0.35024 0.00000 0.00000 0.00228 0.00086 0.35110 Y24 8.23320 0.00000 0.00000 -0.01412 -0.01479 8.21841 Z24 0.69879 0.00000 0.00000 -0.01896 -0.01905 0.67975 X25 2.72072 0.00000 0.00000 0.00118 -0.00050 2.72023 Y25 9.00742 0.00000 0.00000 -0.00972 -0.00995 8.99747 Z25 2.94985 0.00000 0.00000 -0.01910 -0.01907 2.93078 X26 2.02670 -0.00001 0.00000 -0.00498 -0.00632 2.02037 Y26 4.20354 0.00000 0.00000 0.00147 0.00139 4.20493 Z26 6.36994 -0.00001 0.00000 -0.00578 -0.00548 6.36446 X27 4.90315 -0.00001 0.00000 -0.00666 -0.00810 4.89506 Y27 5.59955 0.00000 0.00000 0.00494 0.00514 5.60470 Z27 5.37627 0.00001 0.00000 -0.00567 -0.00525 5.37102 X28 4.31291 -0.00003 0.00000 0.00272 0.00172 4.31463 Y28 2.37878 -0.00001 0.00000 0.00200 0.00208 2.38086 Z28 4.70897 -0.00003 0.00000 0.00500 0.00560 4.71457 X29 -9.11576 0.00000 0.00000 -0.03436 -0.03403 -9.14979 Y29 -4.05827 0.00000 0.00000 0.01736 0.01530 -4.04297 Z29 -2.62447 0.00000 0.00000 0.01031 0.01036 -2.61412 X30 -10.61151 0.00000 0.00000 -0.02491 -0.02485 -10.63636 Y30 -1.25303 0.00000 0.00000 0.01977 0.01745 -1.23559 Z30 -3.69901 0.00000 0.00000 0.00337 0.00312 -3.69589 X31 -9.38465 0.00000 0.00000 -0.02852 -0.02866 -9.41332 Y31 -1.42693 0.00000 0.00000 0.02223 0.02027 -1.40666 Z31 -0.57503 0.00000 0.00000 0.00518 0.00503 -0.57000 X32 -6.13921 0.00000 0.00000 -0.02978 -0.02921 -6.16842 Y32 -3.72225 0.00000 0.00000 0.00288 0.00092 -3.72133 Z32 -6.49110 0.00000 0.00000 0.01153 0.01178 -6.47933 X33 -4.19396 0.00000 0.00000 -0.01911 -0.01885 -4.21281 Y33 -0.98920 0.00000 0.00000 -0.00379 -0.00553 -0.99473 Z33 -6.76104 0.00000 0.00000 0.01421 0.01441 -6.74663 X34 -7.49895 0.00000 0.00000 -0.01783 -0.01755 -7.51650 Y34 -0.80606 0.00000 0.00000 0.00689 0.00470 -0.80136 Z34 -7.43201 0.00000 0.00000 0.00636 0.00631 -7.42570 X35 -0.61447 0.00084 0.00000 -0.03317 -0.03326 -0.64774 Y35 0.38442 -0.00089 0.00000 -0.00873 -0.00987 0.37455 Z35 -4.29889 0.00130 0.00000 0.00069 0.00106 -4.29783 X36 3.47910 0.00281 0.00000 0.04121 0.04103 3.52013 Y36 -2.12097 -0.00092 0.00000 0.01478 0.01452 -2.10645 Z36 1.06609 0.00328 0.00000 0.02660 0.02744 1.09354 X37 3.32545 0.00002 0.00000 0.05705 0.05658 3.38203 Y37 -0.37121 0.00001 0.00000 -0.00217 -0.00237 -0.37358 Z37 2.11451 0.00001 0.00000 0.05640 0.05712 2.17162 X38 1.71092 -0.00014 0.00000 -0.02168 -0.02167 1.68926 Y38 -3.95784 0.00040 0.00000 0.04732 0.04686 -3.91098 Z38 1.49447 -0.00049 0.00000 -0.05242 -0.05159 1.44288 X39 -0.86067 0.00000 0.00000 -0.01404 -0.01435 -0.87502 Y39 0.62161 -0.00004 0.00000 -0.01593 -0.01692 0.60469 Z39 -1.79976 -0.00002 0.00000 -0.00601 -0.00568 -1.80543 X40 0.97814 -0.00356 0.00000 -0.01551 -0.01557 0.96257 Y40 -1.33276 0.00143 0.00000 -0.03303 -0.03380 -1.36656 Z40 -1.83265 -0.00403 0.00000 0.03873 0.03934 -1.79332 X41 1.81954 0.00001 0.00000 -0.04577 -0.04546 1.77408 Y41 -5.70057 0.00000 0.00000 0.07197 0.07145 -5.62912 Z41 0.41916 -0.00001 0.00000 -0.09321 -0.09225 0.32691 X42 -0.34947 0.00003 0.00000 -0.00761 -0.00774 -0.35721 Y42 -3.82176 0.00001 0.00000 0.02412 0.02353 -3.79823 Z42 3.31156 -0.00001 0.00000 -0.03477 -0.03410 3.27747 X43 -0.41962 -0.00001 0.00000 0.00356 0.00307 -0.41655 Y43 -2.03163 0.00000 0.00000 0.00027 -0.00019 -2.03182 Z43 5.26315 0.00000 0.00000 -0.01277 -0.01222 5.25092 X44 -2.37851 -0.00001 0.00000 -0.00584 -0.00575 -2.38426 Y44 -5.50062 -0.00001 0.00000 0.02329 0.02244 -5.47819 Z44 3.04629 0.00000 0.00000 -0.04135 -0.04071 3.00558 X45 -2.49678 0.00000 0.00000 0.01471 0.01409 -2.48269 Y45 -1.88418 0.00000 0.00000 -0.02347 -0.02407 -1.90825 Z45 6.85035 0.00000 0.00000 0.00374 0.00413 6.85448 X46 1.14553 0.00001 0.00000 0.00045 -0.00023 1.14531 Y46 -0.74507 0.00000 0.00000 0.00282 0.00257 -0.74250 Z46 5.53928 -0.00001 0.00000 -0.00871 -0.00813 5.53115 X47 -4.45872 0.00000 0.00000 0.00651 0.00647 -4.45225 Y47 -5.34494 0.00000 0.00000 -0.00212 -0.00311 -5.34805 Z47 4.63282 -0.00001 0.00000 -0.02290 -0.02242 4.61040 X48 -2.33731 0.00000 0.00000 -0.01407 -0.01370 -2.35101 Y48 -6.89590 0.00000 0.00000 0.04220 0.04125 -6.85465 Z48 1.54637 0.00000 0.00000 -0.05899 -0.05826 1.48812 X49 -4.52894 0.00000 0.00000 0.01650 0.01610 -4.51284 Y49 -3.52631 0.00000 0.00000 -0.02477 -0.02564 -3.55195 Z49 6.52907 0.00000 0.00000 -0.00093 -0.00058 6.52850 X50 -2.53385 0.00000 0.00000 0.02161 0.02071 -2.51314 Y50 -0.48617 0.00000 0.00000 -0.04046 -0.04096 -0.52714 Z50 8.34619 0.00000 0.00000 0.01971 0.02000 8.36619 X51 -6.02937 0.00000 0.00000 0.00795 0.00809 -6.02128 Y51 -6.63487 0.00000 0.00000 -0.00311 -0.00432 -6.63918 Z51 4.38511 0.00000 0.00000 -0.02628 -0.02583 4.35928 X52 -6.15471 0.00000 0.00000 0.02501 0.02451 -6.13020 Y52 -3.39794 0.00000 0.00000 -0.04268 -0.04367 -3.44161 Z52 7.76799 0.00000 0.00000 0.01209 0.01232 7.78031 X53 5.80734 0.00002 0.00000 0.03420 0.03416 5.84150 Y53 -2.41081 0.00000 0.00000 0.00912 0.00905 -2.40176 Z53 -0.41001 -0.00002 0.00000 0.02683 0.02786 -0.38215 X54 7.47916 0.00000 0.00000 0.03001 0.02973 7.50889 Y54 -0.36586 0.00001 0.00000 0.01273 0.01285 -0.35301 Z54 -0.51394 0.00000 0.00000 0.01095 0.01197 -0.50198 X55 6.42331 -0.00001 0.00000 0.03354 0.03388 6.45719 Y55 -4.62529 0.00000 0.00000 0.00079 0.00071 -4.62458 Z55 -1.71796 0.00001 0.00000 0.03911 0.04034 -1.67763 X56 9.70860 -0.00001 0.00000 0.02296 0.02280 9.73140 Y56 -0.52564 0.00000 0.00000 0.00989 0.01019 -0.51544 Z56 -1.88932 0.00001 0.00000 0.00125 0.00244 -1.88688 X57 6.99646 0.00000 0.00000 0.02911 0.02855 7.02501 Y57 1.37217 -0.00001 0.00000 0.01651 0.01664 1.38881 Z57 0.46175 0.00000 0.00000 0.00355 0.00441 0.46616 X58 8.64928 0.00002 0.00000 0.02679 0.02724 8.67652 Y58 -4.78028 0.00001 0.00000 -0.00098 -0.00088 -4.78116 Z58 -3.09270 -0.00001 0.00000 0.02935 0.03075 -3.06195 X59 5.17464 0.00001 0.00000 0.04081 0.04134 5.21597 Y59 -6.24724 0.00001 0.00000 -0.00395 -0.00418 -6.25142 Z59 -1.66925 0.00000 0.00000 0.05998 0.06123 -1.60801 X60 10.30055 0.00000 0.00000 0.02006 0.02027 10.32082 Y60 -2.73348 -0.00001 0.00000 0.00371 0.00400 -2.72947 Z60 -3.18321 0.00000 0.00000 0.00994 0.01132 -3.17189 X61 10.98153 -0.00001 0.00000 0.01981 0.01946 11.00099 Y61 1.07782 0.00000 0.00000 0.01154 0.01200 1.08982 Z61 -1.95301 0.00000 0.00000 -0.01376 -0.01259 -1.96560 X62 9.10218 0.00000 0.00000 0.02783 0.02857 9.13075 Y62 -6.50754 0.00001 0.00000 -0.00563 -0.00555 -6.51309 Z62 -4.09606 0.00000 0.00000 0.03818 0.03973 -4.05633 X63 12.03961 0.00000 0.00000 0.01509 0.01539 12.05501 Y63 -2.86421 0.00000 0.00000 0.00191 0.00234 -2.86187 Z63 -4.25749 0.00001 0.00000 0.00222 0.00374 -4.25375 Item Value Threshold Converged? Maximum Force 0.004033 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.092252 0.001800 NO RMS Displacement 0.021806 0.001200 NO Predicted change in Energy=-5.385998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.382164 2.149573 -0.954518 2 8 0 2.106317 2.489804 0.220045 3 6 0 0.008901 1.696596 -0.445073 4 8 0 0.141366 1.703955 0.951565 5 6 0 -1.808994 -0.048580 -0.309726 6 8 0 -2.446571 -1.090268 -1.008989 7 6 0 -2.814653 1.100445 -0.399361 8 8 0 -3.383502 0.876220 -1.677973 9 6 0 -2.220612 2.488938 -0.275786 10 8 0 -0.953405 2.626638 -0.902478 11 6 0 0.629112 4.064288 1.334610 12 6 0 1.824198 2.231689 2.580901 13 6 0 1.176053 2.641986 1.277187 14 6 0 -3.480823 -0.531222 -1.836621 15 6 0 -4.821980 -1.044877 -1.330217 16 6 0 -3.227324 -0.871251 -3.289970 17 1 0 1.908178 1.346731 -1.469336 18 1 0 1.263479 3.009642 -1.616742 19 1 0 -1.644040 -0.345817 0.724426 20 1 0 -3.579305 0.985685 0.379802 21 1 0 -2.877216 3.214210 -0.754889 22 1 0 -2.135672 2.739220 0.785886 23 1 0 -0.132964 4.137156 2.113376 24 1 0 0.183800 4.347979 0.381418 25 1 0 1.440471 4.755037 1.571256 26 1 0 1.077198 2.209199 3.376055 27 1 0 2.596357 2.953883 2.849995 28 1 0 2.289597 1.249490 2.494581 29 1 0 -4.843541 -2.135349 -1.381447 30 1 0 -5.632965 -0.647419 -1.943952 31 1 0 -4.981086 -0.746041 -0.292105 32 1 0 -3.271702 -1.953210 -3.430290 33 1 0 -2.238382 -0.508803 -3.567094 34 1 0 -3.987692 -0.406016 -3.921042 35 8 0 -0.348800 0.210546 -2.272730 36 6 0 1.865713 -1.115414 0.567231 37 1 0 1.793499 -0.201461 1.142704 38 6 0 0.898134 -2.072064 0.749807 39 6 0 -0.465497 0.325359 -0.952865 40 8 0 0.507756 -0.717014 -0.954596 41 1 0 0.942097 -2.978133 0.154405 42 6 0 -0.182149 -2.018333 1.723932 43 6 0 -0.211382 -1.089070 2.773183 44 6 0 -1.254507 -2.907431 1.578403 45 6 0 -1.302424 -1.028986 3.625117 46 1 0 0.614982 -0.406906 2.922730 47 6 0 -2.346528 -2.843879 2.431025 48 1 0 -1.238570 -3.631616 0.771564 49 6 0 -2.376516 -1.898753 3.451066 50 1 0 -1.316889 -0.302326 4.428919 51 1 0 -3.176647 -3.527084 2.296885 52 1 0 -3.230589 -1.844509 4.116171 53 6 0 3.092075 -1.266619 -0.217887 54 6 0 3.973379 -0.181439 -0.278094 55 6 0 3.416906 -2.439030 -0.910449 56 6 0 5.147503 -0.262623 -1.014656 57 1 0 3.718016 0.737402 0.239730 58 6 0 4.589349 -2.517125 -1.646684 59 1 0 2.760873 -3.300630 -0.876276 60 6 0 5.458449 -1.430427 -1.701618 61 1 0 5.818552 0.587592 -1.053749 62 1 0 4.828977 -3.430668 -2.178325 63 1 0 6.374597 -1.496763 -2.277025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1738315 0.1145031 0.1072518 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3843.6197210450 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3843.5543517585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002538 -0.001338 -0.000503 Ang= -0.33 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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43914828. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3825 453. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3825. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2794 449. Error on total polarization charges = 0.01510 SCF Done: E(RwB97XD) = -1535.16267052 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004642 -0.000008234 -0.000009434 2 8 -0.000000201 -0.000003406 0.000002309 3 6 -0.000005583 -0.000013746 -0.000009624 4 8 0.000002945 0.000014114 0.000011846 5 6 0.000007974 -0.000031177 0.000026705 6 8 -0.000026169 0.000034458 0.000011547 7 6 -0.000000591 0.000001560 -0.000015829 8 8 -0.000013005 0.000002751 0.000009973 9 6 0.000004190 -0.000008464 -0.000011874 10 8 0.000000700 -0.000007627 0.000017181 11 6 0.000000222 -0.000004309 -0.000000419 12 6 -0.000005565 0.000006503 -0.000004020 13 6 -0.000011115 -0.000007257 0.000002703 14 6 0.000002385 0.000003899 0.000003032 15 6 -0.000005995 0.000005203 -0.000004104 16 6 -0.000005649 -0.000003722 -0.000008735 17 1 -0.000008884 0.000001687 0.000008998 18 1 0.000005480 -0.000025709 0.000006048 19 1 -0.000032648 0.000005525 0.000004266 20 1 0.000002800 0.000007139 -0.000005492 21 1 0.000006248 -0.000001467 -0.000000705 22 1 0.000002921 -0.000000054 -0.000000405 23 1 -0.000001340 -0.000002647 -0.000006600 24 1 -0.000000958 -0.000007878 -0.000002006 25 1 -0.000000822 -0.000004830 -0.000003312 26 1 -0.000001406 -0.000002790 -0.000003175 27 1 -0.000006134 -0.000002567 -0.000002418 28 1 -0.000000972 0.000015406 0.000024164 29 1 -0.000011927 0.000008366 0.000001900 30 1 -0.000007606 0.000005628 0.000000565 31 1 -0.000009710 0.000006583 -0.000001260 32 1 -0.000010114 0.000005221 0.000003847 33 1 -0.000005762 -0.000007363 0.000008225 34 1 -0.000004005 0.000000710 0.000004335 35 8 -0.000045409 0.000057528 0.000046658 36 6 -0.000099042 -0.000702640 0.000273669 37 1 -0.000037974 -0.000140389 -0.000086441 38 6 0.000383522 0.000653983 -0.000591461 39 6 -0.000043620 -0.000006445 -0.000195520 40 8 -0.000095407 -0.000004837 0.000084101 41 1 0.000098572 0.000222184 0.000201783 42 6 -0.000078053 0.000004878 0.000155931 43 6 -0.000029483 -0.000074067 -0.000052179 44 6 -0.000028475 0.000005770 0.000021713 45 6 0.000034927 -0.000014870 -0.000030018 46 1 -0.000007754 -0.000003309 0.000015807 47 6 0.000045931 0.000045731 -0.000003795 48 1 -0.000010808 0.000049745 0.000037361 49 6 -0.000003111 -0.000061822 -0.000044958 50 1 0.000017564 -0.000049604 -0.000035378 51 1 0.000002661 -0.000002854 -0.000010959 52 1 0.000043640 -0.000031531 -0.000034724 53 6 -0.000086122 0.000018236 0.000094077 54 6 0.000056280 0.000040129 0.000005506 55 6 0.000017125 -0.000070747 -0.000026299 56 6 -0.000004558 0.000033788 0.000015244 57 1 0.000010088 -0.000005753 -0.000003134 58 6 0.000009534 0.000009386 0.000021855 59 1 0.000008868 0.000062532 0.000049217 60 6 -0.000014236 -0.000018713 0.000011668 61 1 -0.000009934 -0.000012117 -0.000001855 62 1 0.000012268 0.000011588 0.000019056 63 1 -0.000002058 0.000002715 0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702640 RMS 0.000097834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.12829 0.00017 0.00019 0.00037 0.00046 Eigenvalues --- 0.00050 0.00072 0.00082 0.00103 0.00122 Eigenvalues --- 0.00146 0.00176 0.00183 0.00196 0.00242 Eigenvalues --- 0.00273 0.00291 0.00358 0.00443 0.00459 Eigenvalues --- 0.00620 0.00776 0.00817 0.00871 0.00903 Eigenvalues --- 0.01138 0.01199 0.01461 0.01499 0.01528 Eigenvalues --- 0.01607 0.01659 0.01900 0.01934 0.02435 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03345 0.03440 0.03528 0.03720 0.04186 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05521 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06319 0.06438 0.06566 0.06755 0.06986 Eigenvalues --- 0.07200 0.07508 0.07560 0.07767 0.08283 Eigenvalues --- 0.08343 0.08842 0.08938 0.09510 0.09628 Eigenvalues --- 0.09753 0.09905 0.10337 0.10364 0.10378 Eigenvalues --- 0.10538 0.10628 0.10718 0.11230 0.11579 Eigenvalues --- 0.11841 0.12084 0.12328 0.12797 0.13150 Eigenvalues --- 0.13216 0.13800 0.14621 0.14971 0.15565 Eigenvalues --- 0.16266 0.17726 0.17883 0.18361 0.18544 Eigenvalues --- 0.18632 0.19767 0.20140 0.20555 0.20659 Eigenvalues --- 0.20674 0.21208 0.21958 0.22374 0.22480 Eigenvalues --- 0.23553 0.23671 0.24530 0.24961 0.25622 Eigenvalues --- 0.26264 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34184 0.36557 0.37756 0.38007 0.41046 Eigenvalues --- 0.42875 0.44315 0.44652 0.46001 0.46179 Eigenvalues --- 0.49302 0.50356 0.53239 0.55339 0.56882 Eigenvalues --- 0.56958 0.58037 0.60083 0.61597 0.63207 Eigenvalues --- 0.64452 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75849 0.76479 0.78664 Eigenvalues --- 0.78719 0.79293 0.79340 0.80599 0.81177 Eigenvalues --- 0.83061 0.83844 0.83977 0.84978 0.85372 Eigenvalues --- 0.85733 0.85942 0.86957 0.87721 0.88606 Eigenvalues --- 0.89694 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98424 1.01449 1.02136 1.02787 1.10736 Eigenvalues --- 1.11029 1.13521 1.14152 1.25718 1.30441 Eigenvalues --- 1.30585 1.30775 1.33486 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69156 0.32993 -0.30034 -0.25563 0.23323 X35 Z39 Y36 X38 X36 1 -0.21304 -0.18586 0.18173 -0.15947 -0.12282 RFO step: Lambda0=5.513666669D-08 Lambda=-3.56253924D-05. Linear search not attempted -- option 19 set. TrRot= -0.000203 -0.000270 -0.000522 1.095408 -0.000215 -1.095337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61933 0.00000 0.00000 -0.00132 -0.00163 2.61770 Y1 4.04912 -0.00001 0.00000 -0.00921 -0.00895 4.04017 Z1 -1.81681 -0.00001 0.00000 -0.01317 -0.01266 -1.82947 X2 3.98213 0.00000 0.00000 0.00107 0.00049 3.98262 Y2 4.70255 0.00000 0.00000 -0.00521 -0.00527 4.69727 Z2 0.40322 0.00000 0.00000 -0.01561 -0.01484 0.38837 X3 0.02088 -0.00001 0.00000 -0.00273 -0.00307 0.01781 Y3 3.20021 -0.00001 0.00000 -0.00004 -0.00014 3.20007 Z3 -0.85687 -0.00001 0.00000 -0.00935 -0.00926 -0.86613 X4 0.26388 0.00000 0.00000 -0.00048 -0.00108 0.26280 Y4 3.22768 0.00001 0.00000 0.00487 0.00428 3.23196 Z4 1.78297 0.00001 0.00000 -0.00952 -0.00940 1.77357 X5 -3.41780 0.00001 0.00000 -0.01025 -0.01039 -3.42819 Y5 -0.09359 -0.00003 0.00000 0.01046 0.01006 -0.08353 Z5 -0.59348 0.00003 0.00000 0.00708 0.00621 -0.58727 X6 -4.62056 -0.00003 0.00000 -0.02085 -0.02072 -4.64128 Y6 -2.06800 0.00003 0.00000 0.01087 0.01063 -2.05737 Z6 -1.90797 0.00001 0.00000 0.01607 0.01470 -1.89327 X7 -5.31599 0.00000 0.00000 -0.00407 -0.00435 -5.32034 Y7 2.07835 0.00000 0.00000 0.01642 0.01592 2.09427 Z7 -0.77948 -0.00002 0.00000 0.00532 0.00467 -0.77480 X8 -6.38458 -0.00001 0.00000 -0.01202 -0.01202 -6.39660 Y8 1.64288 0.00000 0.00000 0.01250 0.01239 1.65527 Z8 -3.19644 0.00001 0.00000 0.00960 0.00876 -3.18768 X9 -4.19195 0.00000 0.00000 0.00322 0.00273 -4.18921 Y9 4.70251 -0.00001 0.00000 0.01420 0.01374 4.71624 Z9 -0.55651 -0.00001 0.00000 -0.00614 -0.00617 -0.56268 X10 -1.79378 0.00000 0.00000 0.00161 0.00122 -1.79256 Y10 4.95464 -0.00001 0.00000 0.00334 0.00328 4.95792 Z10 -1.73545 0.00002 0.00000 -0.01139 -0.01114 -1.74659 X11 1.18717 0.00000 0.00000 0.00811 0.00712 1.19430 Y11 7.69104 0.00000 0.00000 0.00545 0.00479 7.69584 Z11 2.48612 0.00000 0.00000 -0.02251 -0.02144 2.46468 X12 3.43621 -0.00001 0.00000 0.00138 0.00040 3.43660 Y12 4.23847 0.00001 0.00000 0.00786 0.00691 4.24538 Z12 4.86557 0.00000 0.00000 -0.01318 -0.01256 4.85301 X13 2.21887 -0.00001 0.00000 0.00258 0.00178 2.22065 Y13 5.00194 -0.00001 0.00000 0.00302 0.00246 5.00439 Z13 2.39450 0.00000 0.00000 -0.01523 -0.01457 2.37992 X14 -6.56980 0.00000 0.00000 -0.02271 -0.02250 -6.59230 Y14 -1.01818 0.00000 0.00000 0.01233 0.01226 -1.00592 Z14 -3.48289 0.00000 0.00000 0.01941 0.01805 -3.46483 X15 -9.10765 -0.00001 0.00000 -0.02345 -0.02327 -9.13092 Y15 -1.98183 0.00001 0.00000 0.02565 0.02521 -1.95662 Z15 -2.52794 0.00000 0.00000 0.03129 0.02950 -2.49844 X16 -6.08364 -0.00001 0.00000 -0.03435 -0.03383 -6.11747 Y16 -1.67543 0.00000 0.00000 0.00071 0.00120 -1.67424 Z16 -6.22459 -0.00001 0.00000 0.02016 0.01872 -6.20587 X17 3.61483 -0.00001 0.00000 -0.00544 -0.00554 3.60929 Y17 2.52613 0.00000 0.00000 -0.01473 -0.01421 2.51192 Z17 -2.77898 0.00001 0.00000 -0.00869 -0.00838 -2.78735 X18 2.39984 0.00001 0.00000 0.00232 0.00202 2.40186 Y18 5.66805 -0.00003 0.00000 -0.01279 -0.01230 5.65575 Z18 -3.07730 0.00001 0.00000 -0.01827 -0.01747 -3.09478 X19 -3.11197 -0.00003 0.00000 -0.00767 -0.00797 -3.11994 Y19 -0.64534 0.00001 0.00000 0.01541 0.01466 -0.63068 Z19 1.36454 0.00000 0.00000 0.00808 0.00713 1.37167 X20 -6.76523 0.00000 0.00000 -0.00076 -0.00117 -6.76640 Y20 1.87031 0.00001 0.00000 0.02504 0.02416 1.89447 Z20 0.69001 -0.00001 0.00000 0.00983 0.00900 0.69901 X21 -5.42912 0.00001 0.00000 0.00508 0.00460 -5.42452 Y21 6.06932 0.00000 0.00000 0.01395 0.01358 6.08289 Z21 -1.47246 0.00000 0.00000 -0.00903 -0.00893 -1.48139 X22 -4.03663 0.00000 0.00000 0.00812 0.00741 -4.02922 Y22 5.18580 0.00000 0.00000 0.02136 0.02053 5.20633 Z22 1.44771 0.00000 0.00000 -0.00825 -0.00818 1.43953 X23 -0.25692 0.00000 0.00000 0.00788 0.00674 -0.25018 Y23 7.83756 0.00000 0.00000 0.01240 0.01136 7.84892 Z23 3.95302 -0.00001 0.00000 -0.02343 -0.02248 3.93055 X24 0.35110 0.00000 0.00000 0.00999 0.00914 0.36024 Y24 8.21841 -0.00001 0.00000 0.00253 0.00216 8.22057 Z24 0.67975 0.00000 0.00000 -0.02420 -0.02312 0.65663 X25 2.72023 0.00000 0.00000 0.01081 0.00968 2.72991 Y25 8.99747 0.00000 0.00000 0.00326 0.00263 9.00010 Z25 2.93078 0.00000 0.00000 -0.02543 -0.02396 2.90681 X26 2.02037 0.00000 0.00000 0.00168 0.00055 2.02093 Y26 4.20493 0.00000 0.00000 0.01772 0.01638 4.22131 Z26 6.36446 0.00000 0.00000 -0.01270 -0.01222 6.35224 X27 4.89506 -0.00001 0.00000 0.00580 0.00468 4.89973 Y27 5.60470 0.00000 0.00000 0.00510 0.00415 5.60885 Z27 5.37102 0.00000 0.00000 -0.01860 -0.01757 5.35345 X28 4.31463 0.00000 0.00000 -0.00491 -0.00574 4.30889 Y28 2.38086 0.00002 0.00000 0.00440 0.00353 2.38440 Z28 4.71457 0.00002 0.00000 -0.00610 -0.00574 4.70883 X29 -9.14979 -0.00001 0.00000 -0.03200 -0.03167 -9.18146 Y29 -4.04297 0.00001 0.00000 0.02546 0.02504 -4.01793 Z29 -2.61412 0.00000 0.00000 0.03980 0.03761 -2.57651 X30 -10.63636 -0.00001 0.00000 -0.02412 -0.02388 -10.66023 Y30 -1.23559 0.00001 0.00000 0.02700 0.02668 -1.20891 Z30 -3.69589 0.00000 0.00000 0.03299 0.03119 -3.66470 X31 -9.41332 -0.00001 0.00000 -0.01551 -0.01556 -9.42888 Y31 -1.40666 0.00001 0.00000 0.03489 0.03406 -1.37260 Z31 -0.57000 0.00000 0.00000 0.02984 0.02813 -0.54187 X32 -6.16842 -0.00001 0.00000 -0.04685 -0.04616 -6.21458 Y32 -3.72133 0.00001 0.00000 0.00035 0.00087 -3.72046 Z32 -6.47933 0.00000 0.00000 0.02697 0.02513 -6.45420 X33 -4.21281 -0.00001 0.00000 -0.03187 -0.03134 -4.24416 Y33 -0.99473 -0.00001 0.00000 -0.01156 -0.01084 -1.00557 Z33 -6.74663 0.00001 0.00000 0.01272 0.01159 -6.73504 X34 -7.51650 0.00000 0.00000 -0.03292 -0.03234 -7.54884 Y34 -0.80136 0.00000 0.00000 0.00505 0.00566 -0.79570 Z34 -7.42570 0.00000 0.00000 0.02162 0.02020 -7.40550 X35 -0.64774 -0.00005 0.00000 -0.01821 -0.01802 -0.66576 Y35 0.37455 0.00006 0.00000 -0.00672 -0.00621 0.36833 Z35 -4.29783 0.00005 0.00000 -0.00106 -0.00158 -4.29941 X36 3.52013 -0.00010 0.00000 0.01229 0.01213 3.53225 Y36 -2.10645 -0.00070 0.00000 0.00011 -0.00012 -2.10657 Z36 1.09354 0.00027 0.00000 0.00226 0.00169 1.09522 X37 3.38203 -0.00004 0.00000 0.00716 0.00677 3.38881 Y37 -0.37358 -0.00014 0.00000 -0.00332 -0.00377 -0.37735 Z37 2.17162 -0.00009 0.00000 0.00636 0.00610 2.17773 X38 1.68926 0.00038 0.00000 -0.00001 -0.00008 1.68918 Y38 -3.91098 0.00065 0.00000 0.00886 0.00844 -3.90255 Z38 1.44288 -0.00059 0.00000 -0.02603 -0.02713 1.41575 X39 -0.87502 -0.00004 0.00000 -0.01104 -0.01111 -0.88613 Y39 0.60469 -0.00001 0.00000 0.00024 0.00025 0.60494 Z39 -1.80543 -0.00020 0.00000 -0.00194 -0.00243 -1.80787 X40 0.96257 -0.00010 0.00000 -0.01184 -0.01178 0.95080 Y40 -1.36656 0.00000 0.00000 -0.00276 -0.00262 -1.36918 Z40 -1.79332 0.00008 0.00000 -0.00094 -0.00163 -1.79495 X41 1.77408 0.00010 0.00000 0.00261 0.00277 1.77685 Y41 -5.62912 0.00022 0.00000 0.01556 0.01536 -5.61376 Z41 0.32691 0.00020 0.00000 -0.03448 -0.03590 0.29101 X42 -0.35721 -0.00008 0.00000 -0.00194 -0.00220 -0.35941 Y42 -3.79823 0.00000 0.00000 -0.00516 -0.00608 -3.80431 Z42 3.27747 0.00016 0.00000 -0.02539 -0.02668 3.25079 X43 -0.41655 -0.00003 0.00000 -0.00132 -0.00189 -0.41844 Y43 -2.03182 -0.00007 0.00000 -0.02317 -0.02447 -2.05629 Z43 5.25092 -0.00005 0.00000 -0.00974 -0.01070 5.24023 X44 -2.38426 -0.00003 0.00000 -0.00029 -0.00039 -2.38465 Y44 -5.47819 0.00001 0.00000 -0.00428 -0.00529 -5.48347 Z44 3.00558 0.00002 0.00000 -0.03890 -0.04070 2.96488 X45 -2.48269 0.00003 0.00000 0.00146 0.00073 -2.48196 Y45 -1.90825 -0.00001 0.00000 -0.04195 -0.04370 -1.95195 Z45 6.85448 -0.00003 0.00000 -0.00436 -0.00550 6.84898 X46 1.14531 -0.00001 0.00000 -0.00331 -0.00401 1.14130 Y46 -0.74250 0.00000 0.00000 -0.02229 -0.02354 -0.76604 Z46 5.53115 0.00002 0.00000 -0.00083 -0.00138 5.52977 X47 -4.45225 0.00005 0.00000 0.00241 0.00213 -4.45012 Y47 -5.34805 0.00005 0.00000 -0.02292 -0.02438 -5.37243 Z47 4.61040 0.00000 0.00000 -0.03391 -0.03590 4.57450 X48 -2.35101 -0.00001 0.00000 -0.00094 -0.00080 -2.35181 Y48 -6.85465 0.00005 0.00000 0.01058 0.00987 -6.84478 Z48 1.48812 0.00004 0.00000 -0.05239 -0.05445 1.43367 X49 -4.51284 0.00000 0.00000 0.00373 0.00315 -4.50969 Y49 -3.55195 -0.00006 0.00000 -0.04241 -0.04424 -3.59620 Z49 6.52850 -0.00004 0.00000 -0.01566 -0.01731 6.51119 X50 -2.51314 0.00002 0.00000 0.00244 0.00146 -2.51168 Y50 -0.52714 -0.00005 0.00000 -0.05677 -0.05881 -0.58595 Z50 8.36619 -0.00004 0.00000 0.00926 0.00838 8.37457 X51 -6.02128 0.00000 0.00000 0.00380 0.00365 -6.01763 Y51 -6.63918 0.00000 0.00000 -0.02270 -0.02422 -6.66340 Z51 4.35928 -0.00001 0.00000 -0.04401 -0.04640 4.31288 X52 -6.13020 0.00004 0.00000 0.00664 0.00592 -6.12429 Y52 -3.44161 -0.00003 0.00000 -0.05804 -0.06022 -3.50183 Z52 7.78031 -0.00003 0.00000 -0.01055 -0.01234 7.76797 X53 5.84150 -0.00009 0.00000 0.01667 0.01668 5.85818 Y53 -2.40176 0.00002 0.00000 0.00285 0.00307 -2.39869 Z53 -0.38215 0.00009 0.00000 0.01166 0.01125 -0.37090 X54 7.50889 0.00006 0.00000 0.00490 0.00477 7.51366 Y54 -0.35301 0.00004 0.00000 0.01236 0.01271 -0.34030 Z54 -0.50198 0.00001 0.00000 -0.00290 -0.00275 -0.50472 X55 6.45719 0.00002 0.00000 0.03770 0.03798 6.49517 Y55 -4.62458 -0.00007 0.00000 -0.00873 -0.00823 -4.63281 Z55 -1.67763 -0.00003 0.00000 0.04062 0.03985 -1.63777 X56 9.73140 0.00000 0.00000 0.01094 0.01096 9.74236 Y56 -0.51544 0.00003 0.00000 0.01144 0.01221 -0.50323 Z56 -1.88688 0.00002 0.00000 0.00745 0.00779 -1.87909 X57 7.02501 0.00001 0.00000 -0.00895 -0.00930 7.01571 Y57 1.38881 -0.00001 0.00000 0.01898 0.01912 1.40793 Z57 0.46616 0.00000 0.00000 -0.02163 -0.02119 0.44497 X58 8.67652 0.00001 0.00000 0.04441 0.04484 8.72136 Y58 -4.78116 0.00001 0.00000 -0.00983 -0.00891 -4.79008 Z58 -3.06195 0.00002 0.00000 0.05191 0.05133 -3.01062 X59 5.21597 0.00001 0.00000 0.05048 0.05087 5.26685 Y59 -6.25142 0.00006 0.00000 -0.01773 -0.01734 -6.26876 Z59 -1.60801 0.00005 0.00000 0.05924 0.05804 -1.54997 X60 10.32082 -0.00001 0.00000 0.03041 0.03071 10.35153 Y60 -2.72947 -0.00002 0.00000 0.00059 0.00165 -2.72782 Z60 -3.17189 0.00001 0.00000 0.03465 0.03462 -3.13726 X61 11.00099 -0.00001 0.00000 0.00124 0.00115 11.00214 Y61 1.08982 -0.00001 0.00000 0.01854 0.01942 1.10924 Z61 -1.96560 0.00000 0.00000 -0.00507 -0.00430 -1.96989 X62 9.13075 0.00001 0.00000 0.06162 0.06227 9.19302 Y62 -6.51309 0.00001 0.00000 -0.01908 -0.01794 -6.53103 Z62 -4.05633 0.00002 0.00000 0.07575 0.07489 -3.98144 X63 12.05501 0.00000 0.00000 0.03589 0.03630 12.09131 Y63 -2.86187 0.00000 0.00000 -0.00027 0.00112 -2.86076 Z63 -4.25375 0.00000 0.00000 0.04365 0.04377 -4.20999 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.074887 0.001800 NO RMS Displacement 0.021123 0.001200 NO Predicted change in Energy=-1.953179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.377334 2.164583 -0.922362 2 8 0 2.104330 2.485311 0.256036 3 6 0 0.004757 1.704998 -0.417234 4 8 0 0.140787 1.688362 0.979031 5 6 0 -1.814708 -0.039411 -0.303445 6 8 0 -2.457787 -1.068223 -1.016682 7 6 0 -2.818673 1.113034 -0.370222 8 8 0 -3.393620 0.910494 -1.649700 9 6 0 -2.222297 2.498632 -0.227169 10 8 0 -0.957186 2.644238 -0.856155 11 6 0 0.630801 4.042018 1.399530 12 6 0 1.826723 2.188532 2.613436 13 6 0 1.176480 2.620386 1.317774 14 6 0 -3.495118 -0.493997 -1.829911 15 6 0 -4.835151 -1.012063 -1.324725 16 6 0 -3.249835 -0.811965 -3.289661 17 1 0 1.901294 1.369437 -1.451050 18 1 0 1.258379 3.035212 -1.570534 19 1 0 -1.646261 -0.353591 0.725126 20 1 0 -3.580095 0.986908 0.410378 21 1 0 -2.879628 3.232030 -0.692714 22 1 0 -2.133267 2.732456 0.837923 23 1 0 -0.130163 4.102678 2.180437 24 1 0 0.184503 4.341842 0.451764 25 1 0 1.443135 4.728013 1.646423 26 1 0 1.081262 2.155078 3.409655 27 1 0 2.600785 2.905025 2.892106 28 1 0 2.289874 1.206825 2.511242 29 1 0 -4.859964 -2.101596 -1.392287 30 1 0 -5.648024 -0.603246 -1.928445 31 1 0 -4.988661 -0.728458 -0.281477 32 1 0 -3.299721 -1.891385 -3.446987 33 1 0 -2.260506 -0.449418 -3.565556 34 1 0 -4.011094 -0.333404 -3.909597 35 8 0 -0.362409 0.250134 -2.268094 36 6 0 1.874728 -1.123603 0.543971 37 1 0 1.799676 -0.222811 1.139112 38 6 0 0.902054 -2.079817 0.694987 39 6 0 -0.473205 0.343185 -0.946468 40 8 0 0.500906 -0.699332 -0.969323 41 1 0 0.947470 -2.970598 0.077867 42 6 0 -0.177633 -2.053551 1.671943 43 6 0 -0.205828 -1.154331 2.746904 44 6 0 -1.248302 -2.940410 1.504073 45 6 0 -1.293978 -1.121956 3.604269 46 1 0 0.618917 -0.473768 2.912835 47 6 0 -2.337483 -2.904505 2.361989 48 1 0 -1.233250 -3.640943 0.676537 49 6 0 -2.366121 -1.989683 3.409407 50 1 0 -1.307395 -0.418865 4.428883 51 1 0 -3.166275 -3.585813 2.210837 52 1 0 -3.217557 -1.957597 4.079360 53 6 0 3.102270 -1.256855 -0.240972 54 6 0 3.975861 -0.164408 -0.289407 55 6 0 3.438563 -2.421848 -0.941297 56 6 0 5.152045 -0.230594 -1.023919 57 1 0 3.712872 0.747749 0.236571 58 6 0 4.613421 -2.485062 -1.674930 59 1 0 2.790469 -3.289759 -0.912831 60 6 0 5.473629 -1.390693 -1.719457 61 1 0 5.816807 0.624968 -1.054353 62 1 0 4.862438 -3.393128 -2.211928 63 1 0 6.391793 -1.445401 -2.292836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1742013 0.1144056 0.1067772 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3842.5729359982 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.5076088701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.54D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009651 -0.000821 -0.000643 Ang= -1.11 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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44006700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3814. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 3810 158. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3814. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2436 1161. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270103 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002876 -0.000006279 -0.000011798 2 8 -0.000005190 0.000016848 0.000012964 3 6 -0.000007298 0.000000382 -0.000005861 4 8 0.000011500 0.000021845 -0.000012000 5 6 -0.000012989 -0.000005295 -0.000009182 6 8 -0.000006400 0.000041810 0.000039239 7 6 -0.000009903 -0.000005229 -0.000007703 8 8 0.000004165 0.000006246 0.000006264 9 6 -0.000003163 -0.000019711 -0.000002730 10 8 -0.000004781 0.000004360 0.000022331 11 6 0.000005391 0.000004593 0.000010194 12 6 -0.000004815 0.000003042 -0.000000837 13 6 -0.000013314 0.000002397 0.000017276 14 6 0.000004395 -0.000009912 -0.000000185 15 6 0.000018518 -0.000004302 0.000000420 16 6 0.000013838 -0.000010569 -0.000009895 17 1 -0.000007972 0.000012394 0.000002924 18 1 0.000002771 -0.000011264 0.000008933 19 1 -0.000012181 -0.000021600 0.000007660 20 1 0.000018595 0.000007550 -0.000019706 21 1 0.000001157 -0.000003022 0.000001216 22 1 0.000001581 -0.000011371 -0.000011302 23 1 0.000003407 -0.000001999 -0.000002563 24 1 -0.000013308 -0.000021371 -0.000004313 25 1 -0.000000474 -0.000005931 0.000007612 26 1 0.000005212 0.000005229 -0.000007551 27 1 -0.000001876 0.000000150 -0.000000252 28 1 -0.000003858 0.000006830 0.000020609 29 1 0.000005466 0.000021113 0.000001535 30 1 -0.000000484 0.000002194 -0.000002219 31 1 0.000004639 -0.000009027 -0.000019481 32 1 0.000002866 0.000036408 0.000005815 33 1 -0.000015184 -0.000028701 0.000015184 34 1 0.000004996 -0.000000824 -0.000000650 35 8 -0.000069808 0.000099375 -0.000072804 36 6 -0.000182472 -0.000202973 -0.000007149 37 1 -0.000005654 0.000001663 -0.000010796 38 6 0.000162516 0.000266481 -0.000069270 39 6 0.000006644 -0.000027043 -0.000028154 40 8 0.000078322 -0.000088306 0.000142315 41 1 0.000037162 0.000004187 -0.000011305 42 6 0.000004518 0.000031033 0.000084227 43 6 -0.000041322 -0.000043191 -0.000043034 44 6 -0.000048918 -0.000035740 0.000038870 45 6 0.000057934 0.000018867 -0.000030189 46 1 -0.000018770 -0.000044621 -0.000005024 47 6 0.000025875 0.000073682 0.000039164 48 1 -0.000005039 0.000074492 0.000084494 49 6 -0.000009140 -0.000077758 -0.000074492 50 1 0.000010063 -0.000074229 -0.000084525 51 1 0.000008927 0.000013445 0.000006868 52 1 0.000050550 -0.000023560 -0.000062471 53 6 0.000051341 -0.000069698 -0.000035690 54 6 -0.000044505 -0.000015133 0.000036450 55 6 -0.000093908 0.000014515 0.000069586 56 6 0.000059505 -0.000074025 -0.000075619 57 1 0.000002850 -0.000081888 -0.000046612 58 6 0.000084896 0.000028948 -0.000032927 59 1 0.000000732 0.000135051 0.000033250 60 6 -0.000074435 0.000006424 0.000052345 61 1 -0.000028974 -0.000060215 -0.000006987 62 1 -0.000012779 0.000123897 0.000060051 63 1 0.000011457 0.000009337 -0.000002522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266481 RMS 0.000048116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12833 0.00016 0.00022 0.00037 0.00046 Eigenvalues --- 0.00051 0.00072 0.00083 0.00102 0.00122 Eigenvalues --- 0.00145 0.00176 0.00183 0.00196 0.00242 Eigenvalues --- 0.00273 0.00291 0.00360 0.00444 0.00459 Eigenvalues --- 0.00620 0.00776 0.00817 0.00871 0.00904 Eigenvalues --- 0.01138 0.01199 0.01461 0.01499 0.01528 Eigenvalues --- 0.01607 0.01659 0.01900 0.01934 0.02435 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03346 0.03440 0.03528 0.03720 0.04186 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05521 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06319 0.06438 0.06566 0.06755 0.06986 Eigenvalues --- 0.07200 0.07507 0.07560 0.07767 0.08283 Eigenvalues --- 0.08343 0.08842 0.08939 0.09510 0.09628 Eigenvalues --- 0.09753 0.09905 0.10337 0.10365 0.10378 Eigenvalues --- 0.10538 0.10628 0.10717 0.11230 0.11579 Eigenvalues --- 0.11841 0.12085 0.12328 0.12797 0.13151 Eigenvalues --- 0.13216 0.13801 0.14621 0.14971 0.15565 Eigenvalues --- 0.16266 0.17726 0.17882 0.18361 0.18544 Eigenvalues --- 0.18633 0.19767 0.20141 0.20555 0.20659 Eigenvalues --- 0.20674 0.21208 0.21957 0.22374 0.22480 Eigenvalues --- 0.23553 0.23671 0.24531 0.24961 0.25621 Eigenvalues --- 0.26264 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34183 0.36557 0.37756 0.38008 0.41040 Eigenvalues --- 0.42877 0.44314 0.44651 0.46001 0.46179 Eigenvalues --- 0.49302 0.50356 0.53239 0.55339 0.56882 Eigenvalues --- 0.56957 0.58037 0.60083 0.61597 0.63208 Eigenvalues --- 0.64450 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75848 0.76479 0.78666 Eigenvalues --- 0.78721 0.79293 0.79340 0.80600 0.81177 Eigenvalues --- 0.83062 0.83843 0.83978 0.84977 0.85373 Eigenvalues --- 0.85738 0.85941 0.86957 0.87721 0.88605 Eigenvalues --- 0.89693 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98424 1.01449 1.02136 1.02787 1.10732 Eigenvalues --- 1.11028 1.13522 1.14151 1.25718 1.30441 Eigenvalues --- 1.30585 1.30775 1.33486 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69157 0.32974 -0.30042 -0.25545 0.23313 X35 Z39 Y36 X38 X36 1 -0.21325 -0.18587 0.18169 -0.15952 -0.12257 RFO step: Lambda0=2.597802672D-07 Lambda=-2.12490941D-06. Linear search not attempted -- option 19 set. TrRot= 0.000011 -0.000022 0.000035 -0.597250 0.000037 0.597260 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61770 0.00000 0.00000 0.00009 0.00001 2.61771 Y1 4.04017 -0.00001 0.00000 -0.00073 -0.00069 4.03948 Z1 -1.82947 -0.00001 0.00000 0.00142 0.00146 -1.82800 X2 3.98262 -0.00001 0.00000 -0.00047 -0.00050 3.98212 Y2 4.69727 0.00002 0.00000 -0.00030 -0.00030 4.69698 Z2 0.38837 0.00001 0.00000 0.00168 0.00170 0.39007 X3 0.01781 -0.00001 0.00000 -0.00051 -0.00055 0.01726 Y3 3.20007 0.00000 0.00000 0.00045 0.00045 3.20052 Z3 -0.86613 -0.00001 0.00000 0.00091 0.00101 -0.86512 X4 0.26280 0.00001 0.00000 -0.00134 -0.00131 0.26149 Y4 3.23196 0.00002 0.00000 0.00157 0.00151 3.23347 Z4 1.77357 -0.00001 0.00000 0.00095 0.00105 1.77462 X5 -3.42819 -0.00001 0.00000 -0.00110 -0.00111 -3.42930 Y5 -0.08353 -0.00001 0.00000 0.00115 0.00111 -0.08243 Z5 -0.58727 -0.00001 0.00000 0.00229 0.00243 -0.58484 X6 -4.64128 -0.00001 0.00000 -0.00157 -0.00160 -4.64287 Y6 -2.05737 0.00004 0.00000 0.00056 0.00054 -2.05684 Z6 -1.89327 0.00004 0.00000 0.00385 0.00398 -1.88929 X7 -5.32034 -0.00001 0.00000 -0.00047 -0.00050 -5.32084 Y7 2.09427 -0.00001 0.00000 0.00155 0.00149 2.09575 Z7 -0.77480 -0.00001 0.00000 -0.00003 0.00021 -0.77460 X8 -6.39660 0.00000 0.00000 0.00072 0.00062 -6.39598 Y8 1.65527 0.00001 0.00000 0.00013 0.00011 1.65538 Z8 -3.18768 0.00001 0.00000 -0.00026 0.00000 -3.18768 X9 -4.18921 0.00000 0.00000 -0.00018 -0.00024 -4.18945 Y9 4.71624 -0.00002 0.00000 0.00140 0.00135 4.71759 Z9 -0.56268 0.00000 0.00000 -0.00111 -0.00085 -0.56353 X10 -1.79256 0.00000 0.00000 0.00024 0.00015 -1.79241 Y10 4.95792 0.00000 0.00000 0.00053 0.00052 4.95845 Z10 -1.74659 0.00002 0.00000 -0.00038 -0.00019 -1.74678 X11 1.19430 0.00001 0.00000 -0.00085 -0.00083 1.19346 Y11 7.69584 0.00000 0.00000 0.00185 0.00178 7.69762 Z11 2.46468 0.00001 0.00000 -0.00192 -0.00176 2.46292 X12 3.43660 0.00000 0.00000 -0.00267 -0.00255 3.43405 Y12 4.24538 0.00000 0.00000 0.00357 0.00348 4.24886 Z12 4.85301 0.00000 0.00000 0.00192 0.00194 4.85495 X13 2.22065 -0.00001 0.00000 -0.00130 -0.00127 2.21939 Y13 5.00439 0.00000 0.00000 0.00159 0.00154 5.00593 Z13 2.37992 0.00002 0.00000 0.00069 0.00076 2.38069 X14 -6.59230 0.00000 0.00000 -0.00058 -0.00066 -6.59296 Y14 -1.00592 -0.00001 0.00000 -0.00004 -0.00006 -1.00598 Z14 -3.46483 0.00000 0.00000 0.00218 0.00240 -3.46244 X15 -9.13092 0.00002 0.00000 -0.00131 -0.00136 -9.13228 Y15 -1.95662 0.00000 0.00000 0.00228 0.00222 -1.95441 Z15 -2.49844 0.00000 0.00000 0.00233 0.00260 -2.49583 X16 -6.11747 0.00001 0.00000 -0.00021 -0.00037 -6.11784 Y16 -1.67424 -0.00001 0.00000 -0.00324 -0.00319 -1.67743 Z16 -6.20587 -0.00001 0.00000 0.00306 0.00325 -6.20262 X17 3.60929 -0.00001 0.00000 -0.00003 -0.00013 3.60916 Y17 2.51192 0.00001 0.00000 -0.00133 -0.00125 2.51066 Z17 -2.78735 0.00000 0.00000 0.00230 0.00228 -2.78507 X18 2.40186 0.00000 0.00000 0.00100 0.00086 2.40273 Y18 5.65575 -0.00001 0.00000 -0.00116 -0.00110 5.65465 Z18 -3.09478 0.00001 0.00000 0.00076 0.00084 -3.09393 X19 -3.11994 -0.00001 0.00000 -0.00139 -0.00133 -3.12127 Y19 -0.63068 -0.00002 0.00000 0.00228 0.00220 -0.62847 Z19 1.37167 0.00001 0.00000 0.00271 0.00282 1.37450 X20 -6.76640 0.00002 0.00000 -0.00118 -0.00117 -6.76757 Y20 1.89447 0.00001 0.00000 0.00290 0.00280 1.89727 Z20 0.69901 -0.00002 0.00000 -0.00067 -0.00038 0.69863 X21 -5.42452 0.00000 0.00000 0.00031 0.00022 -5.42431 Y21 6.08289 0.00000 0.00000 0.00113 0.00109 6.08398 Z21 -1.48139 0.00000 0.00000 -0.00216 -0.00183 -1.48322 X22 -4.02922 0.00000 0.00000 -0.00074 -0.00074 -4.02996 Y22 5.20633 -0.00001 0.00000 0.00225 0.00216 5.20849 Z22 1.43953 -0.00001 0.00000 -0.00131 -0.00105 1.43848 X23 -0.25018 0.00000 0.00000 -0.00100 -0.00095 -0.25113 Y23 7.84892 0.00000 0.00000 0.00341 0.00330 7.85222 Z23 3.93055 0.00000 0.00000 -0.00225 -0.00205 3.92850 X24 0.36024 -0.00001 0.00000 -0.00069 -0.00074 0.35950 Y24 8.22057 -0.00002 0.00000 0.00002 -0.00001 8.22056 Z24 0.65663 0.00000 0.00000 -0.00253 -0.00233 0.65429 X25 2.72991 0.00000 0.00000 -0.00068 -0.00067 2.72924 Y25 9.00010 -0.00001 0.00000 0.00197 0.00191 9.00201 Z25 2.90681 0.00001 0.00000 -0.00290 -0.00277 2.90405 X26 2.02093 0.00001 0.00000 -0.00307 -0.00290 2.01802 Y26 4.22131 0.00001 0.00000 0.00711 0.00698 4.22829 Z26 6.35224 -0.00001 0.00000 0.00159 0.00165 6.35389 X27 4.89973 0.00000 0.00000 -0.00156 -0.00144 4.89829 Y27 5.60885 0.00000 0.00000 0.00297 0.00289 5.61174 Z27 5.35345 0.00000 0.00000 0.00035 0.00035 5.35380 X28 4.30889 0.00000 0.00000 -0.00439 -0.00426 4.30463 Y28 2.38440 0.00001 0.00000 0.00251 0.00243 2.38683 Z28 4.70883 0.00002 0.00000 0.00499 0.00495 4.71378 X29 -9.18146 0.00001 0.00000 -0.00213 -0.00215 -9.18361 Y29 -4.01793 0.00002 0.00000 0.00225 0.00219 -4.01574 Z29 -2.57651 0.00000 0.00000 0.00482 0.00505 -2.57146 X30 -10.66023 0.00000 0.00000 -0.00050 -0.00059 -10.66082 Y30 -1.20891 0.00000 0.00000 0.00156 0.00151 -1.20740 Z30 -3.66470 0.00000 0.00000 0.00079 0.00113 -3.66357 X31 -9.42888 0.00000 0.00000 -0.00191 -0.00190 -9.43078 Y31 -1.37260 -0.00001 0.00000 0.00468 0.00458 -1.36802 Z31 -0.54187 -0.00002 0.00000 0.00147 0.00177 -0.54010 X32 -6.21458 0.00000 0.00000 -0.00438 -0.00453 -6.21911 Y32 -3.72046 0.00004 0.00000 -0.00319 -0.00314 -3.72359 Z32 -6.45420 0.00001 0.00000 0.00475 0.00490 -6.44930 X33 -4.24416 -0.00002 0.00000 0.00153 0.00135 -4.24281 Y33 -1.00557 -0.00003 0.00000 -0.00777 -0.00769 -1.01327 Z33 -6.73504 0.00002 0.00000 0.00370 0.00385 -6.73120 X34 -7.54884 0.00000 0.00000 0.00236 0.00215 -7.54668 Y34 -0.79570 0.00000 0.00000 -0.00123 -0.00117 -0.79687 Z34 -7.40550 0.00000 0.00000 0.00146 0.00171 -7.40379 X35 -0.66576 -0.00007 0.00000 -0.00206 -0.00219 -0.66795 Y35 0.36833 0.00010 0.00000 0.00055 0.00061 0.36894 Z35 -4.29941 -0.00007 0.00000 0.00131 0.00137 -4.29804 X36 3.53225 -0.00018 0.00000 0.00163 0.00170 3.53395 Y36 -2.10657 -0.00020 0.00000 0.00111 0.00110 -2.10547 Z36 1.09522 -0.00001 0.00000 -0.00022 -0.00033 1.09489 X37 3.38881 -0.00001 0.00000 0.00113 0.00121 3.39001 Y37 -0.37735 0.00000 0.00000 0.00178 0.00175 -0.37560 Z37 2.17773 -0.00001 0.00000 -0.00134 -0.00141 2.17631 X38 1.68918 0.00016 0.00000 0.00290 0.00300 1.69218 Y38 -3.90255 0.00027 0.00000 0.00098 0.00095 -3.90160 Z38 1.41575 -0.00007 0.00000 -0.00062 -0.00071 1.41504 X39 -0.88613 0.00001 0.00000 -0.00117 -0.00122 -0.88735 Y39 0.60494 -0.00003 0.00000 0.00041 0.00041 0.60535 Z39 -1.80787 -0.00003 0.00000 0.00167 0.00174 -1.80612 X40 0.95080 0.00008 0.00000 -0.00146 -0.00149 0.94931 Y40 -1.36918 -0.00009 0.00000 0.00057 0.00059 -1.36858 Z40 -1.79495 0.00014 0.00000 -0.00052 -0.00055 -1.79549 X41 1.77685 0.00004 0.00000 0.00508 0.00515 1.78200 Y41 -5.61376 0.00000 0.00000 0.00082 0.00081 -5.61295 Z41 0.29101 -0.00001 0.00000 -0.00016 -0.00029 0.29072 X42 -0.35941 0.00000 0.00000 0.00209 0.00224 -0.35717 Y42 -3.80431 0.00003 0.00000 -0.00088 -0.00097 -3.80528 Z42 3.25079 0.00008 0.00000 -0.00139 -0.00142 3.24937 X43 -0.41844 -0.00004 0.00000 0.00033 0.00052 -0.41792 Y43 -2.05629 -0.00004 0.00000 -0.00121 -0.00135 -2.05764 Z43 5.24023 -0.00004 0.00000 -0.00168 -0.00168 5.23855 X44 -2.38465 -0.00005 0.00000 0.00304 0.00320 -2.38145 Y44 -5.48347 -0.00004 0.00000 -0.00170 -0.00181 -5.48528 Z44 2.96488 0.00004 0.00000 -0.00245 -0.00245 2.96242 X45 -2.48196 0.00006 0.00000 -0.00077 -0.00053 -2.48250 Y45 -1.95195 0.00002 0.00000 -0.00178 -0.00197 -1.95391 Z45 6.84898 -0.00003 0.00000 -0.00345 -0.00338 6.84560 X46 1.14130 -0.00002 0.00000 -0.00003 0.00016 1.14146 Y46 -0.76604 -0.00004 0.00000 -0.00119 -0.00132 -0.76736 Z46 5.52977 -0.00001 0.00000 -0.00052 -0.00054 5.52923 X47 -4.45012 0.00003 0.00000 0.00183 0.00203 -4.44809 Y47 -5.37243 0.00007 0.00000 -0.00226 -0.00242 -5.37485 Z47 4.57450 0.00004 0.00000 -0.00430 -0.00424 4.57027 X48 -2.35181 -0.00001 0.00000 0.00460 0.00472 -2.34709 Y48 -6.84478 0.00007 0.00000 -0.00154 -0.00162 -6.84640 Z48 1.43367 0.00008 0.00000 -0.00213 -0.00217 1.43150 X49 -4.50969 -0.00001 0.00000 -0.00013 0.00011 -4.50958 Y49 -3.59620 -0.00008 0.00000 -0.00221 -0.00241 -3.59860 Z49 6.51119 -0.00007 0.00000 -0.00494 -0.00484 6.50635 X50 -2.51168 0.00001 0.00000 -0.00219 -0.00191 -2.51359 Y50 -0.58595 -0.00007 0.00000 -0.00196 -0.00218 -0.58812 Z50 8.37457 -0.00008 0.00000 -0.00374 -0.00364 8.37093 X51 -6.01763 0.00001 0.00000 0.00241 0.00261 -6.01502 Y51 -6.66340 0.00001 0.00000 -0.00269 -0.00286 -6.66626 Z51 4.31288 0.00001 0.00000 -0.00533 -0.00525 4.30763 X52 -6.12429 0.00005 0.00000 -0.00116 -0.00088 -6.12516 Y52 -3.50183 -0.00002 0.00000 -0.00262 -0.00286 -3.50469 Z52 7.76797 -0.00006 0.00000 -0.00660 -0.00645 7.76152 X53 5.85818 0.00005 0.00000 0.00128 0.00130 5.85948 Y53 -2.39869 -0.00007 0.00000 0.00059 0.00063 -2.39806 Z53 -0.37090 -0.00004 0.00000 -0.00056 -0.00075 -0.37165 X54 7.51366 -0.00004 0.00000 0.00321 0.00321 7.51687 Y54 -0.34030 -0.00002 0.00000 -0.00121 -0.00115 -0.34144 Z54 -0.50472 0.00004 0.00000 0.00009 -0.00011 -0.50483 X55 6.49517 -0.00009 0.00000 -0.00106 -0.00105 6.49412 Y55 -4.63281 0.00001 0.00000 0.00076 0.00084 -4.63197 Z55 -1.63777 0.00007 0.00000 -0.00116 -0.00142 -1.63919 X56 9.74236 0.00006 0.00000 0.00341 0.00336 9.74572 Y56 -0.50323 -0.00007 0.00000 -0.00331 -0.00320 -0.50642 Z56 -1.87909 -0.00008 0.00000 0.00054 0.00027 -1.87882 X57 7.01571 0.00000 0.00000 0.00449 0.00450 7.02021 Y57 1.40793 -0.00008 0.00000 -0.00118 -0.00114 1.40678 Z57 0.44497 -0.00005 0.00000 0.00018 0.00003 0.44500 X58 8.72136 0.00008 0.00000 -0.00079 -0.00082 8.72054 Y58 -4.79008 0.00003 0.00000 -0.00138 -0.00126 -4.79134 Z58 -3.01062 -0.00003 0.00000 -0.00048 -0.00080 -3.01142 X59 5.26685 0.00000 0.00000 -0.00372 -0.00370 5.26315 Y59 -6.26876 0.00014 0.00000 0.00322 0.00328 -6.26548 Z59 -1.54997 0.00003 0.00000 -0.00213 -0.00238 -1.55235 X60 10.35153 -0.00007 0.00000 0.00150 0.00144 10.35297 Y60 -2.72782 0.00001 0.00000 -0.00350 -0.00336 -2.73118 Z60 -3.13726 0.00005 0.00000 0.00058 0.00025 -3.13702 X61 11.00214 -0.00003 0.00000 0.00510 0.00504 11.00718 Y61 1.10924 -0.00006 0.00000 -0.00486 -0.00473 1.10451 Z61 -1.96989 -0.00001 0.00000 0.00099 0.00071 -1.96918 X62 9.19302 -0.00001 0.00000 -0.00237 -0.00242 9.19061 Y62 -6.53103 0.00012 0.00000 -0.00116 -0.00101 -6.53204 Z62 -3.98144 0.00006 0.00000 -0.00081 -0.00119 -3.98263 X63 12.09131 0.00001 0.00000 0.00178 0.00169 12.09299 Y63 -2.86076 0.00001 0.00000 -0.00510 -0.00491 -2.86567 Z63 -4.20999 0.00000 0.00000 0.00117 0.00078 -4.20921 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007695 0.001800 NO RMS Displacement 0.002333 0.001200 NO Predicted change in Energy=-9.359033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.376724 2.163545 -0.924134 2 8 0 2.103310 2.486083 0.254043 3 6 0 0.003965 1.704748 -0.418741 4 8 0 0.139548 1.690358 0.977581 5 6 0 -1.815269 -0.039745 -0.302206 6 8 0 -2.458265 -1.069911 -1.013442 7 6 0 -2.819263 1.112548 -0.371552 8 8 0 -3.393505 0.907605 -1.650941 9 6 0 -2.223173 2.498432 -0.230669 10 8 0 -0.957876 2.643237 -0.859438 11 6 0 0.629078 4.044834 1.393845 12 6 0 1.824612 2.193986 2.611961 13 6 0 1.174967 2.623112 1.315116 14 6 0 -3.495246 -0.497247 -1.828232 15 6 0 -4.835512 -1.013923 -1.322351 16 6 0 -3.249651 -0.818528 -3.287188 17 1 0 1.900871 1.367626 -1.451439 18 1 0 1.257982 3.033166 -1.573670 19 1 0 -1.646887 -0.352088 0.726961 20 1 0 -3.581033 0.987810 0.408872 21 1 0 -2.880470 3.230957 -0.697627 22 1 0 -2.134520 2.733969 0.834057 23 1 0 -0.131998 4.106989 2.174518 24 1 0 0.182778 4.342464 0.445386 25 1 0 1.441281 4.731444 1.639432 26 1 0 1.078939 2.163100 3.408079 27 1 0 2.599029 2.910751 2.888965 28 1 0 2.287165 1.211708 2.512521 29 1 0 -4.860410 -2.103586 -1.387336 30 1 0 -5.648083 -0.606416 -1.927373 31 1 0 -4.989442 -0.727877 -0.279856 32 1 0 -3.301402 -1.898145 -3.442361 33 1 0 -2.259506 -0.458396 -3.563213 34 1 0 -4.009701 -0.339838 -3.908510 35 8 0 -0.363556 0.247675 -2.267705 36 6 0 1.875938 -1.121790 0.545155 37 1 0 1.800330 -0.219967 1.138670 38 6 0 0.904235 -2.078194 0.697055 39 6 0 -0.473917 0.342141 -0.946000 40 8 0 0.500362 -0.699986 -0.968801 41 1 0 0.951086 -2.969765 0.081200 42 6 0 -0.175897 -2.052113 1.673543 43 6 0 -0.205314 -1.151833 2.747306 44 6 0 -1.245788 -2.939919 1.506116 45 6 0 -1.294068 -1.119088 3.603685 46 1 0 0.619030 -0.470828 2.913071 47 6 0 -2.335634 -2.903634 2.362999 48 1 0 -1.229686 -3.641322 0.679557 49 6 0 -2.365605 -1.987579 3.409024 50 1 0 -1.308460 -0.415139 4.427336 51 1 0 -3.163908 -3.585592 2.212077 52 1 0 -3.217602 -1.955183 4.078053 53 6 0 3.103342 -1.255839 -0.239811 54 6 0 3.977618 -0.164133 -0.289182 55 6 0 3.438766 -2.421442 -0.939097 56 6 0 5.153935 -0.231919 -1.023399 57 1 0 3.715019 0.748563 0.235782 58 6 0 4.613796 -2.486280 -1.672310 59 1 0 2.789526 -3.288215 -0.910105 60 6 0 5.474878 -1.392828 -1.717567 61 1 0 5.819328 0.622990 -1.054602 62 1 0 4.862262 -3.394768 -2.208429 63 1 0 6.393214 -1.448762 -2.290583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1742205 0.1144148 0.1067503 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3842.6025845336 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.5372622700 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.54D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000558 -0.000003 -0.000159 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44075667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.24D-14 for 3817. Iteration 1 A*A^-1 deviation from orthogonality is 5.41D-15 for 3807 456. Iteration 1 A^-1*A deviation from unit magnitude is 1.24D-14 for 3817. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-15 for 3803 2142. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270128 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001289 0.000001464 0.000003143 2 8 -0.000001898 -0.000001356 0.000007240 3 6 -0.000002152 0.000000869 -0.000000431 4 8 -0.000001164 -0.000000222 -0.000000201 5 6 0.000002669 0.000000802 0.000000632 6 8 0.000003196 0.000006866 -0.000007357 7 6 0.000000365 -0.000004078 0.000001040 8 8 -0.000001772 -0.000011602 -0.000004788 9 6 0.000000156 -0.000001150 0.000000771 10 8 -0.000001584 -0.000001051 0.000003701 11 6 -0.000003589 -0.000003320 0.000003681 12 6 -0.000001634 -0.000006756 0.000003412 13 6 -0.000000654 -0.000000462 0.000002673 14 6 0.000001392 0.000003161 -0.000001663 15 6 0.000003420 -0.000003440 -0.000002895 16 6 0.000007423 -0.000004681 -0.000004760 17 1 -0.000001892 0.000007247 0.000001719 18 1 -0.000000305 -0.000001448 0.000003892 19 1 0.000002015 0.000002641 -0.000004895 20 1 0.000000984 -0.000000642 -0.000001641 21 1 0.000000031 -0.000002153 0.000001265 22 1 -0.000000095 -0.000000498 -0.000000121 23 1 0.000001286 -0.000000854 -0.000001037 24 1 0.000000126 -0.000000384 0.000004195 25 1 -0.000001542 -0.000000804 0.000002024 26 1 0.000003552 -0.000001404 -0.000004996 27 1 -0.000001553 -0.000002783 0.000001789 28 1 -0.000005770 0.000005438 -0.000002122 29 1 0.000001111 0.000006672 -0.000002246 30 1 0.000001114 -0.000002074 -0.000001109 31 1 0.000002902 -0.000002224 -0.000006528 32 1 0.000001372 0.000017003 0.000000140 33 1 -0.000016424 -0.000000204 0.000003143 34 1 0.000006937 -0.000003925 0.000000942 35 8 -0.000001318 0.000003021 0.000002057 36 6 0.000006755 0.000005649 0.000006851 37 1 0.000002167 0.000013067 0.000013877 38 6 -0.000024806 -0.000002960 0.000009672 39 6 0.000001907 -0.000002260 0.000007225 40 8 0.000003265 0.000002789 -0.000012094 41 1 -0.000008454 -0.000010096 -0.000012100 42 6 0.000006645 -0.000006718 -0.000014582 43 6 0.000004794 0.000002425 0.000000918 44 6 0.000006872 0.000000248 -0.000004045 45 6 -0.000007621 -0.000006531 0.000000458 46 1 -0.000000046 -0.000002478 -0.000000176 47 6 -0.000003542 -0.000007942 -0.000006699 48 1 0.000001422 -0.000002807 -0.000006826 49 6 0.000003685 0.000003537 0.000005792 50 1 -0.000001800 0.000000496 0.000005227 51 1 0.000002434 0.000000834 -0.000001130 52 1 -0.000004433 -0.000000228 0.000005200 53 6 -0.000001264 0.000000190 0.000002599 54 6 0.000008367 0.000008340 -0.000003553 55 6 0.000012593 0.000007421 -0.000005110 56 6 -0.000005976 0.000006614 0.000006138 57 1 0.000000842 0.000004954 0.000002383 58 6 -0.000011298 -0.000004939 0.000002249 59 1 -0.000004601 -0.000024350 0.000000905 60 6 0.000011814 0.000013710 -0.000002685 61 1 0.000004735 0.000009897 0.000000803 62 1 0.000000719 -0.000009451 -0.000003259 63 1 -0.000000589 0.000002920 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024806 RMS 0.000005704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12835 0.00020 0.00027 0.00037 0.00042 Eigenvalues --- 0.00051 0.00076 0.00083 0.00105 0.00123 Eigenvalues --- 0.00153 0.00176 0.00183 0.00196 0.00242 Eigenvalues --- 0.00273 0.00292 0.00363 0.00445 0.00459 Eigenvalues --- 0.00620 0.00776 0.00818 0.00871 0.00904 Eigenvalues --- 0.01138 0.01199 0.01461 0.01499 0.01528 Eigenvalues --- 0.01607 0.01659 0.01900 0.01934 0.02435 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03346 0.03440 0.03528 0.03720 0.04185 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05522 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06319 0.06438 0.06566 0.06755 0.06986 Eigenvalues --- 0.07200 0.07507 0.07560 0.07767 0.08283 Eigenvalues --- 0.08343 0.08842 0.08939 0.09510 0.09628 Eigenvalues --- 0.09753 0.09904 0.10337 0.10365 0.10378 Eigenvalues --- 0.10538 0.10628 0.10717 0.11230 0.11579 Eigenvalues --- 0.11841 0.12085 0.12329 0.12797 0.13151 Eigenvalues --- 0.13217 0.13801 0.14621 0.14971 0.15565 Eigenvalues --- 0.16265 0.17726 0.17885 0.18361 0.18544 Eigenvalues --- 0.18633 0.19767 0.20141 0.20555 0.20659 Eigenvalues --- 0.20674 0.21208 0.21957 0.22374 0.22480 Eigenvalues --- 0.23553 0.23671 0.24531 0.24960 0.25621 Eigenvalues --- 0.26263 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34183 0.36557 0.37756 0.38008 0.41040 Eigenvalues --- 0.42877 0.44313 0.44651 0.46001 0.46179 Eigenvalues --- 0.49302 0.50356 0.53239 0.55339 0.56882 Eigenvalues --- 0.56957 0.58037 0.60083 0.61597 0.63207 Eigenvalues --- 0.64450 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75849 0.76479 0.78665 Eigenvalues --- 0.78721 0.79293 0.79340 0.80600 0.81177 Eigenvalues --- 0.83062 0.83843 0.83978 0.84977 0.85373 Eigenvalues --- 0.85738 0.85941 0.86957 0.87721 0.88605 Eigenvalues --- 0.89693 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98424 1.01449 1.02136 1.02787 1.10732 Eigenvalues --- 1.11028 1.13522 1.14151 1.25719 1.30441 Eigenvalues --- 1.30585 1.30775 1.33486 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69158 0.32971 -0.30043 -0.25543 0.23308 X35 Z39 Y36 X38 X36 1 -0.21323 -0.18593 0.18161 -0.15957 -0.12256 RFO step: Lambda0=3.074989013D-10 Lambda=-2.59599945D-07. Linear search not attempted -- option 19 set. TrRot= -0.000009 0.000081 -0.000015 -0.000005 -0.000004 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61771 0.00000 0.00000 -0.00092 -0.00088 2.61683 Y1 4.03948 0.00000 0.00000 0.00237 0.00242 4.04191 Z1 -1.82800 0.00000 0.00000 0.00033 0.00033 -1.82768 X2 3.98212 0.00000 0.00000 -0.00043 -0.00039 3.98173 Y2 4.69698 0.00000 0.00000 0.00089 0.00093 4.69790 Z2 0.39007 0.00001 0.00000 0.00043 0.00043 0.39050 X3 0.01726 0.00000 0.00000 -0.00054 -0.00052 0.01674 Y3 3.20052 0.00000 0.00000 0.00131 0.00139 3.20191 Z3 -0.86512 0.00000 0.00000 0.00039 0.00038 -0.86474 X4 0.26149 0.00000 0.00000 -0.00031 -0.00029 0.26120 Y4 3.23347 0.00000 0.00000 0.00062 0.00070 3.23417 Z4 1.77462 0.00000 0.00000 0.00037 0.00036 1.77498 X5 -3.42930 0.00000 0.00000 0.00037 0.00036 -3.42894 Y5 -0.08243 0.00000 0.00000 0.00037 0.00049 -0.08194 Z5 -0.58484 0.00000 0.00000 -0.00050 -0.00053 -0.58537 X6 -4.64287 0.00000 0.00000 0.00110 0.00108 -4.64179 Y6 -2.05684 0.00001 0.00000 0.00023 0.00036 -2.05648 Z6 -1.88929 -0.00001 0.00000 -0.00092 -0.00095 -1.89024 X7 -5.32084 0.00000 0.00000 -0.00030 -0.00029 -5.32113 Y7 2.09575 0.00000 0.00000 -0.00026 -0.00012 2.09563 Z7 -0.77460 0.00000 0.00000 -0.00021 -0.00024 -0.77484 X8 -6.39598 0.00000 0.00000 0.00001 0.00003 -6.39595 Y8 1.65538 -0.00001 0.00000 -0.00012 0.00002 1.65540 Z8 -3.18768 0.00000 0.00000 -0.00038 -0.00042 -3.18810 X9 -4.18945 0.00000 0.00000 -0.00108 -0.00104 -4.19049 Y9 4.71759 0.00000 0.00000 -0.00002 0.00011 4.71770 Z9 -0.56353 0.00000 0.00000 0.00062 0.00059 -0.56295 X10 -1.79241 0.00000 0.00000 -0.00106 -0.00101 -1.79342 Y10 4.95845 0.00000 0.00000 0.00104 0.00114 4.95959 Z10 -1.74678 0.00000 0.00000 0.00093 0.00091 -1.74587 X11 1.19346 0.00000 0.00000 -0.00024 -0.00018 1.19328 Y11 7.69762 0.00000 0.00000 0.00038 0.00045 7.69807 Z11 2.46292 0.00000 0.00000 0.00139 0.00138 2.46430 X12 3.43405 0.00000 0.00000 0.00000 0.00002 3.43407 Y12 4.24886 -0.00001 0.00000 -0.00023 -0.00019 4.24867 Z12 4.85495 0.00000 0.00000 0.00031 0.00031 4.85526 X13 2.21939 0.00000 0.00000 -0.00023 -0.00020 2.21919 Y13 5.00593 0.00000 0.00000 0.00042 0.00048 5.00641 Z13 2.38069 0.00000 0.00000 0.00067 0.00066 2.38135 X14 -6.59296 0.00000 0.00000 0.00084 0.00083 -6.59213 Y14 -1.00598 0.00000 0.00000 -0.00012 0.00003 -1.00594 Z14 -3.46244 0.00000 0.00000 -0.00082 -0.00085 -3.46329 X15 -9.13228 0.00000 0.00000 0.00112 0.00110 -9.13118 Y15 -1.95441 0.00000 0.00000 -0.00107 -0.00089 -1.95530 Z15 -2.49583 0.00000 0.00000 -0.00109 -0.00114 -2.49697 X16 -6.11784 0.00001 0.00000 0.00116 0.00115 -6.11669 Y16 -1.67743 0.00000 0.00000 0.00044 0.00058 -1.67685 Z16 -6.20262 0.00000 0.00000 -0.00087 -0.00091 -6.20353 X17 3.60916 0.00000 0.00000 -0.00097 -0.00094 3.60821 Y17 2.51066 0.00001 0.00000 0.00332 0.00336 2.51403 Z17 -2.78507 0.00000 0.00000 -0.00115 -0.00115 -2.78623 X18 2.40273 0.00000 0.00000 -0.00155 -0.00149 2.40124 Y18 5.65465 0.00000 0.00000 0.00328 0.00334 5.65799 Z18 -3.09393 0.00000 0.00000 0.00164 0.00163 -3.09230 X19 -3.12127 0.00000 0.00000 0.00042 0.00040 -3.12087 Y19 -0.62847 0.00000 0.00000 0.00022 0.00033 -0.62814 Z19 1.37450 0.00000 0.00000 -0.00057 -0.00059 1.37391 X20 -6.76757 0.00000 0.00000 -0.00036 -0.00035 -6.76792 Y20 1.89727 0.00000 0.00000 -0.00104 -0.00089 1.89638 Z20 0.69863 0.00000 0.00000 -0.00039 -0.00042 0.69821 X21 -5.42431 0.00000 0.00000 -0.00139 -0.00133 -5.42564 Y21 6.08398 0.00000 0.00000 -0.00009 0.00004 6.08402 Z21 -1.48322 0.00000 0.00000 0.00093 0.00090 -1.48233 X22 -4.02996 0.00000 0.00000 -0.00139 -0.00135 -4.03131 Y22 5.20849 0.00000 0.00000 -0.00058 -0.00046 5.20804 Z22 1.43848 0.00000 0.00000 0.00078 0.00075 1.43923 X23 -0.25113 0.00000 0.00000 0.00001 0.00007 -0.25105 Y23 7.85222 0.00000 0.00000 0.00005 0.00013 7.85236 Z23 3.92850 0.00000 0.00000 0.00166 0.00165 3.93015 X24 0.35950 0.00000 0.00000 -0.00062 -0.00054 0.35896 Y24 8.22056 0.00000 0.00000 0.00073 0.00081 8.22137 Z24 0.65429 0.00000 0.00000 0.00167 0.00166 0.65595 X25 2.72924 0.00000 0.00000 -0.00020 -0.00013 2.72911 Y25 9.00201 0.00000 0.00000 0.00033 0.00039 9.00240 Z25 2.90405 0.00000 0.00000 0.00138 0.00137 2.90542 X26 2.01802 0.00000 0.00000 0.00014 0.00015 2.01817 Y26 4.22829 0.00000 0.00000 -0.00075 -0.00069 4.22760 Z26 6.35389 0.00000 0.00000 0.00039 0.00039 6.35428 X27 4.89829 0.00000 0.00000 0.00001 0.00003 4.89833 Y27 5.61174 0.00000 0.00000 -0.00035 -0.00032 5.61142 Z27 5.35380 0.00000 0.00000 0.00061 0.00061 5.35441 X28 4.30463 -0.00001 0.00000 0.00003 0.00003 4.30465 Y28 2.38683 0.00001 0.00000 -0.00013 -0.00010 2.38673 Z28 4.71378 0.00000 0.00000 -0.00039 -0.00039 4.71338 X29 -9.18361 0.00000 0.00000 0.00179 0.00175 -9.18186 Y29 -4.01574 0.00001 0.00000 -0.00105 -0.00087 -4.01661 Z29 -2.57146 0.00000 0.00000 -0.00142 -0.00147 -2.57292 X30 -10.66082 0.00000 0.00000 0.00092 0.00091 -10.65991 Y30 -1.20740 0.00000 0.00000 -0.00139 -0.00120 -1.20859 Z30 -3.66357 0.00000 0.00000 -0.00103 -0.00108 -3.66465 X31 -9.43078 0.00000 0.00000 0.00087 0.00085 -9.42993 Y31 -1.36802 0.00000 0.00000 -0.00149 -0.00131 -1.36933 Z31 -0.54010 -0.00001 0.00000 -0.00102 -0.00107 -0.54117 X32 -6.21911 0.00000 0.00000 0.00225 0.00222 -6.21689 Y32 -3.72359 0.00002 0.00000 0.00046 0.00061 -3.72298 Z32 -6.44930 0.00000 0.00000 -0.00105 -0.00109 -6.45039 X33 -4.24281 -0.00002 0.00000 0.00075 0.00075 -4.24206 Y33 -1.01327 0.00000 0.00000 0.00149 0.00161 -1.01165 Z33 -6.73120 0.00000 0.00000 -0.00079 -0.00082 -6.73201 X34 -7.54668 0.00001 0.00000 0.00073 0.00074 -7.54594 Y34 -0.79687 0.00000 0.00000 -0.00024 -0.00008 -0.79695 Z34 -7.40379 0.00000 0.00000 -0.00082 -0.00086 -7.40465 X35 -0.66795 0.00000 0.00000 0.00053 0.00054 -0.66741 Y35 0.36894 0.00000 0.00000 0.00190 0.00199 0.37094 Z35 -4.29804 0.00000 0.00000 -0.00021 -0.00022 -4.29826 X36 3.53395 0.00001 0.00000 0.00023 0.00019 3.53414 Y36 -2.10547 0.00001 0.00000 -0.00035 -0.00030 -2.10577 Z36 1.09489 0.00001 0.00000 0.00022 0.00022 1.09511 X37 3.39001 0.00000 0.00000 0.00112 0.00110 3.39111 Y37 -0.37560 0.00001 0.00000 -0.00073 -0.00069 -0.37628 Z37 2.17631 0.00001 0.00000 0.00108 0.00108 2.17739 X38 1.69218 -0.00002 0.00000 -0.00123 -0.00128 1.69089 Y38 -3.90160 0.00000 0.00000 0.00068 0.00074 -3.90086 Z38 1.41504 0.00001 0.00000 -0.00131 -0.00132 1.41372 X39 -0.88735 0.00000 0.00000 0.00023 0.00023 -0.88712 Y39 0.60535 0.00000 0.00000 0.00129 0.00138 0.60673 Z39 -1.80612 0.00001 0.00000 -0.00018 -0.00019 -1.80632 X40 0.94931 0.00000 0.00000 0.00068 0.00066 0.94997 Y40 -1.36858 0.00000 0.00000 0.00175 0.00182 -1.36676 Z40 -1.79549 -0.00001 0.00000 -0.00030 -0.00031 -1.79580 X41 1.78200 -0.00001 0.00000 -0.00277 -0.00284 1.77917 Y41 -5.61295 -0.00001 0.00000 0.00157 0.00163 -5.61132 Z41 0.29072 -0.00001 0.00000 -0.00294 -0.00295 0.28777 X42 -0.35717 0.00001 0.00000 -0.00063 -0.00069 -0.35786 Y42 -3.80528 -0.00001 0.00000 0.00043 0.00052 -3.80476 Z42 3.24937 -0.00001 0.00000 -0.00067 -0.00069 3.24868 X43 -0.41792 0.00000 0.00000 0.00058 0.00053 -0.41739 Y43 -2.05764 0.00000 0.00000 -0.00060 -0.00052 -2.05815 Z43 5.23855 0.00000 0.00000 0.00034 0.00032 5.23887 X44 -2.38145 0.00001 0.00000 -0.00112 -0.00120 -2.38266 Y44 -5.48528 0.00000 0.00000 0.00105 0.00115 -5.48413 Z44 2.96242 0.00000 0.00000 -0.00074 -0.00076 2.96166 X45 -2.48250 -0.00001 0.00000 0.00133 0.00127 -2.48123 Y45 -1.95391 -0.00001 0.00000 -0.00107 -0.00097 -1.95488 Z45 6.84560 0.00000 0.00000 0.00137 0.00135 6.84695 X46 1.14146 0.00000 0.00000 0.00097 0.00093 1.14239 Y46 -0.76736 0.00000 0.00000 -0.00109 -0.00102 -0.76838 Z46 5.52923 0.00000 0.00000 0.00038 0.00037 5.52960 X47 -4.44809 0.00000 0.00000 -0.00036 -0.00045 -4.44853 Y47 -5.37485 -0.00001 0.00000 0.00056 0.00069 -5.37416 Z47 4.57027 -0.00001 0.00000 0.00031 0.00028 4.57055 X48 -2.34709 0.00000 0.00000 -0.00207 -0.00216 -2.34925 Y48 -6.84640 0.00000 0.00000 0.00189 0.00200 -6.84440 Z48 1.43150 -0.00001 0.00000 -0.00156 -0.00158 1.42992 X49 -4.50958 0.00000 0.00000 0.00088 0.00081 -4.50877 Y49 -3.59860 0.00000 0.00000 -0.00052 -0.00040 -3.59900 Z49 6.50635 0.00001 0.00000 0.00142 0.00139 6.50774 X50 -2.51359 0.00000 0.00000 0.00229 0.00224 -2.51135 Y50 -0.58812 0.00000 0.00000 -0.00193 -0.00183 -0.58995 Z50 8.37093 0.00001 0.00000 0.00221 0.00218 8.37311 X51 -6.01502 0.00000 0.00000 -0.00072 -0.00081 -6.01583 Y51 -6.66626 0.00000 0.00000 0.00101 0.00115 -6.66511 Z51 4.30763 0.00000 0.00000 0.00031 0.00028 4.30791 X52 -6.12516 0.00000 0.00000 0.00151 0.00144 -6.12373 Y52 -3.50469 0.00000 0.00000 -0.00094 -0.00080 -3.50549 Z52 7.76152 0.00001 0.00000 0.00230 0.00227 7.76379 X53 5.85948 0.00000 0.00000 0.00012 0.00008 5.85956 Y53 -2.39806 0.00000 0.00000 -0.00103 -0.00101 -2.39907 Z53 -0.37165 0.00000 0.00000 0.00020 0.00021 -0.37145 X54 7.51687 0.00001 0.00000 -0.00180 -0.00181 7.51505 Y54 -0.34144 0.00001 0.00000 0.00037 0.00037 -0.34107 Z54 -0.50483 0.00000 0.00000 -0.00428 -0.00427 -0.50910 X55 6.49412 0.00001 0.00000 0.00199 0.00193 6.49605 Y55 -4.63197 0.00001 0.00000 -0.00315 -0.00313 -4.63511 Z55 -1.63919 -0.00001 0.00000 0.00462 0.00463 -1.63457 X56 9.74572 -0.00001 0.00000 -0.00230 -0.00231 9.74341 Y56 -0.50642 0.00001 0.00000 -0.00006 -0.00008 -0.50650 Z56 -1.87882 0.00001 0.00000 -0.00500 -0.00498 -1.88380 X57 7.02021 0.00000 0.00000 -0.00287 -0.00287 7.01734 Y57 1.40678 0.00000 0.00000 0.00163 0.00164 1.40842 Z57 0.44500 0.00000 0.00000 -0.00701 -0.00700 0.43800 X58 8.72054 -0.00001 0.00000 0.00155 0.00150 8.72204 Y58 -4.79134 0.00000 0.00000 -0.00359 -0.00360 -4.79493 Z58 -3.01142 0.00000 0.00000 0.00393 0.00395 -3.00748 X59 5.26315 0.00000 0.00000 0.00414 0.00407 5.26722 Y59 -6.26548 -0.00002 0.00000 -0.00473 -0.00471 -6.27019 Z59 -1.55235 0.00000 0.00000 0.00906 0.00906 -1.54329 X60 10.35297 0.00001 0.00000 -0.00069 -0.00071 10.35226 Y60 -2.73118 0.00001 0.00000 -0.00198 -0.00201 -2.73319 Z60 -3.13702 0.00000 0.00000 -0.00103 -0.00101 -3.13803 X61 11.00718 0.00000 0.00000 -0.00386 -0.00386 11.00332 Y61 1.10451 0.00001 0.00000 0.00107 0.00103 1.10554 Z61 -1.96918 0.00000 0.00000 -0.00861 -0.00858 -1.97776 X62 9.19061 0.00000 0.00000 0.00302 0.00295 9.19356 Y62 -6.53204 -0.00001 0.00000 -0.00528 -0.00529 -6.53733 Z62 -3.98263 0.00000 0.00000 0.00747 0.00749 -3.97515 X63 12.09299 0.00000 0.00000 -0.00103 -0.00106 12.09194 Y63 -2.86567 0.00000 0.00000 -0.00232 -0.00236 -2.86804 Z63 -4.20921 0.00000 0.00000 -0.00155 -0.00152 -4.21072 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.009060 0.001800 NO RMS Displacement 0.001899 0.001200 NO Predicted change in Energy=-1.271454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.375750 2.165149 -0.923728 2 8 0 2.102492 2.486987 0.254524 3 6 0 0.003286 1.705430 -0.418384 4 8 0 0.138962 1.690604 0.977920 5 6 0 -1.815057 -0.039985 -0.302510 6 8 0 -2.457402 -1.070320 -1.014065 7 6 0 -2.819676 1.111737 -0.371648 8 8 0 -3.393670 0.906827 -1.651159 9 6 0 -2.224325 2.497868 -0.230208 10 8 0 -0.959035 2.643572 -0.858755 11 6 0 0.627964 4.045026 1.394906 12 6 0 1.824034 2.194060 2.612333 13 6 0 1.174195 2.623470 1.315703 14 6 0 -3.494639 -0.498025 -1.828788 15 6 0 -4.834646 -1.015556 -1.323134 16 6 0 -3.248762 -0.818846 -3.287783 17 1 0 1.900066 1.369915 -1.451851 18 1 0 1.256488 3.035256 -1.572499 19 1 0 -1.646597 -0.352446 0.726601 20 1 0 -3.581463 0.986352 0.408644 21 1 0 -2.881946 3.230228 -0.696962 22 1 0 -2.135916 2.733046 0.834618 23 1 0 -0.133009 4.106766 2.175703 24 1 0 0.181419 4.342801 0.446610 25 1 0 1.440021 4.731785 1.640554 26 1 0 1.078419 2.162664 3.408470 27 1 0 2.598275 2.910921 2.889566 28 1 0 2.286833 1.211959 2.512463 29 1 0 -4.858929 -2.105204 -1.388378 30 1 0 -5.647402 -0.608369 -1.928118 31 1 0 -4.988800 -0.729849 -0.280590 32 1 0 -3.299678 -1.898448 -3.443137 33 1 0 -2.258913 -0.457907 -3.563699 34 1 0 -4.009135 -0.340650 -3.909068 35 8 0 -0.363279 0.248729 -2.267778 36 6 0 1.876314 -1.121610 0.545238 37 1 0 1.800953 -0.220062 1.139265 38 6 0 0.904058 -2.077697 0.696245 39 6 0 -0.473854 0.342746 -0.946061 40 8 0 0.500912 -0.698905 -0.968974 41 1 0 0.950315 -2.968721 0.079479 42 6 0 -0.175788 -2.052078 1.673043 43 6 0 -0.204801 -1.152443 2.747392 44 6 0 -1.245726 -2.939800 1.505496 45 6 0 -1.293184 -1.120279 3.604283 46 1 0 0.619586 -0.471512 2.913241 47 6 0 -2.335197 -2.904104 2.362902 48 1 0 -1.229942 -3.640684 0.678466 49 6 0 -2.364746 -1.988721 3.409565 50 1 0 -1.307253 -0.416859 4.428415 51 1 0 -3.163493 -3.586013 2.211917 52 1 0 -3.216433 -1.956808 4.079035 53 6 0 3.103711 -1.255674 -0.239729 54 6 0 3.976702 -0.162966 -0.291347 55 6 0 3.440431 -2.422316 -0.936786 56 6 0 5.152790 -0.230636 -1.025921 57 1 0 3.713300 0.750329 0.232253 58 6 0 4.615261 -2.487046 -1.670342 59 1 0 2.792545 -3.290134 -0.905550 60 6 0 5.474889 -1.392480 -1.718097 61 1 0 5.817143 0.625069 -1.058937 62 1 0 4.864744 -3.396372 -2.204674 63 1 0 6.393069 -1.448329 -2.291369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741777 0.1144175 0.1067479 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3842.5180762070 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.4527605403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.54D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000014 -0.000115 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44052672. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3816. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 3806 456. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3816. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2033 733. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270152 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001001 0.000001843 0.000004120 2 8 -0.000000801 0.000002068 0.000005076 3 6 -0.000000347 -0.000000009 0.000002200 4 8 -0.000002116 0.000001120 0.000002531 5 6 0.000000973 0.000000831 0.000000067 6 8 0.000000049 -0.000004300 -0.000005801 7 6 0.000000392 -0.000001401 -0.000000191 8 8 0.000000394 0.000000931 -0.000001369 9 6 -0.000001579 0.000001298 0.000001894 10 8 0.000000395 0.000003048 0.000000425 11 6 -0.000001902 -0.000000736 0.000004058 12 6 -0.000001657 -0.000001721 0.000003282 13 6 -0.000001463 -0.000001062 0.000002725 14 6 0.000001486 0.000001091 -0.000003034 15 6 -0.000000429 -0.000000406 -0.000003455 16 6 0.000001183 0.000002561 -0.000001910 17 1 0.000002460 -0.000005934 -0.000001639 18 1 -0.000000742 0.000005615 -0.000002683 19 1 -0.000000037 0.000000073 -0.000000766 20 1 -0.000002333 -0.000001292 0.000001695 21 1 -0.000000941 0.000000478 0.000000825 22 1 -0.000000672 0.000000110 0.000002206 23 1 -0.000001327 -0.000001069 0.000002284 24 1 -0.000000596 0.000000657 0.000001554 25 1 -0.000001168 -0.000000393 0.000002128 26 1 -0.000000868 -0.000001916 0.000001385 27 1 -0.000000635 -0.000000869 0.000001745 28 1 0.000000720 -0.000001569 -0.000000487 29 1 0.000000503 -0.000002453 -0.000002471 30 1 0.000000268 -0.000000396 -0.000001350 31 1 -0.000000001 -0.000000805 -0.000000526 32 1 0.000001278 -0.000001709 -0.000002346 33 1 0.000002308 0.000003569 -0.000002138 34 1 -0.000000211 0.000001459 -0.000001425 35 8 -0.000001041 0.000004607 -0.000006091 36 6 -0.000021681 -0.000020950 -0.000004257 37 1 -0.000002319 -0.000010001 -0.000001123 38 6 0.000025677 0.000011768 -0.000008096 39 6 0.000004237 0.000000824 -0.000001511 40 8 0.000000107 -0.000004702 0.000007287 41 1 0.000007555 0.000016958 0.000009893 42 6 0.000000762 0.000004451 0.000002168 43 6 -0.000003852 -0.000006196 -0.000005516 44 6 -0.000004217 -0.000004377 0.000000042 45 6 0.000003151 -0.000001666 -0.000001856 46 1 0.000000564 -0.000002835 0.000001609 47 6 0.000002456 0.000002886 0.000001446 48 1 -0.000001181 0.000005561 0.000004860 49 6 -0.000002756 -0.000011085 -0.000009075 50 1 0.000000448 -0.000006635 -0.000006016 51 1 -0.000000822 -0.000000726 -0.000000510 52 1 0.000002076 -0.000003110 -0.000003705 53 6 0.000017601 -0.000006692 -0.000011145 54 6 -0.000014414 -0.000013601 0.000004945 55 6 -0.000018962 0.000009132 0.000014912 56 6 0.000010747 -0.000015966 -0.000012901 57 1 -0.000000907 -0.000015498 -0.000004104 58 6 0.000024326 0.000018600 -0.000006138 59 1 0.000010882 0.000036349 0.000003363 60 6 -0.000019083 0.000001688 0.000012069 61 1 -0.000010934 -0.000017352 -0.000000453 62 1 -0.000000315 0.000027387 0.000010845 63 1 0.000000316 0.000002468 0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036349 RMS 0.000007298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12835 0.00024 0.00026 0.00038 0.00045 Eigenvalues --- 0.00051 0.00076 0.00082 0.00105 0.00123 Eigenvalues --- 0.00153 0.00176 0.00183 0.00196 0.00242 Eigenvalues --- 0.00273 0.00292 0.00365 0.00447 0.00459 Eigenvalues --- 0.00620 0.00775 0.00818 0.00871 0.00905 Eigenvalues --- 0.01138 0.01199 0.01461 0.01499 0.01528 Eigenvalues --- 0.01607 0.01659 0.01900 0.01934 0.02435 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03346 0.03440 0.03528 0.03720 0.04185 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05521 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06319 0.06438 0.06566 0.06755 0.06986 Eigenvalues --- 0.07200 0.07507 0.07560 0.07767 0.08283 Eigenvalues --- 0.08343 0.08842 0.08939 0.09510 0.09628 Eigenvalues --- 0.09753 0.09905 0.10337 0.10365 0.10378 Eigenvalues --- 0.10538 0.10628 0.10717 0.11230 0.11579 Eigenvalues --- 0.11841 0.12085 0.12329 0.12797 0.13150 Eigenvalues --- 0.13216 0.13801 0.14621 0.14971 0.15565 Eigenvalues --- 0.16265 0.17726 0.17884 0.18362 0.18544 Eigenvalues --- 0.18633 0.19767 0.20141 0.20555 0.20659 Eigenvalues --- 0.20674 0.21208 0.21957 0.22374 0.22480 Eigenvalues --- 0.23553 0.23671 0.24531 0.24960 0.25621 Eigenvalues --- 0.26264 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34183 0.36557 0.37756 0.38008 0.41041 Eigenvalues --- 0.42877 0.44313 0.44651 0.46001 0.46179 Eigenvalues --- 0.49302 0.50356 0.53239 0.55339 0.56882 Eigenvalues --- 0.56957 0.58037 0.60083 0.61597 0.63207 Eigenvalues --- 0.64450 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75849 0.76479 0.78666 Eigenvalues --- 0.78721 0.79293 0.79340 0.80600 0.81177 Eigenvalues --- 0.83062 0.83843 0.83978 0.84977 0.85373 Eigenvalues --- 0.85738 0.85941 0.86957 0.87721 0.88605 Eigenvalues --- 0.89693 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98424 1.01449 1.02136 1.02787 1.10732 Eigenvalues --- 1.11028 1.13522 1.14151 1.25718 1.30441 Eigenvalues --- 1.30585 1.30775 1.33486 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69159 0.32970 -0.30038 -0.25542 0.23311 X35 Z39 Y36 X38 X36 1 -0.21323 -0.18594 0.18159 -0.15959 -0.12251 RFO step: Lambda0=2.206605593D-10 Lambda=-7.13166261D-08. Linear search not attempted -- option 19 set. TrRot= -0.000009 -0.000005 0.000016 0.000001 0.000003 0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61683 0.00000 0.00000 -0.00013 -0.00016 2.61668 Y1 4.04191 0.00000 0.00000 -0.00031 -0.00031 4.04160 Z1 -1.82768 0.00000 0.00000 -0.00017 -0.00016 -1.82784 X2 3.98173 0.00000 0.00000 -0.00015 -0.00016 3.98157 Y2 4.69790 0.00000 0.00000 0.00015 0.00015 4.69805 Z2 0.39050 0.00001 0.00000 -0.00028 -0.00028 0.39022 X3 0.01674 0.00000 0.00000 -0.00006 -0.00007 0.01666 Y3 3.20191 0.00000 0.00000 -0.00036 -0.00036 3.20154 Z3 -0.86474 0.00000 0.00000 -0.00001 0.00001 -0.86473 X4 0.26120 0.00000 0.00000 0.00014 0.00013 0.26133 Y4 3.23417 0.00000 0.00000 -0.00045 -0.00046 3.23371 Z4 1.77498 0.00000 0.00000 -0.00003 -0.00002 1.77496 X5 -3.42894 0.00000 0.00000 -0.00014 -0.00015 -3.42908 Y5 -0.08194 0.00000 0.00000 -0.00047 -0.00048 -0.08242 Z5 -0.58537 0.00000 0.00000 -0.00039 -0.00036 -0.58573 X6 -4.64179 0.00000 0.00000 -0.00008 -0.00009 -4.64189 Y6 -2.05648 0.00000 0.00000 -0.00021 -0.00023 -2.05670 Z6 -1.89024 -0.00001 0.00000 -0.00086 -0.00083 -1.89107 X7 -5.32113 0.00000 0.00000 -0.00012 -0.00013 -5.32126 Y7 2.09563 0.00000 0.00000 -0.00042 -0.00044 2.09519 Z7 -0.77484 0.00000 0.00000 -0.00003 0.00000 -0.77484 X8 -6.39595 0.00000 0.00000 -0.00005 -0.00007 -6.39602 Y8 1.65540 0.00000 0.00000 0.00007 0.00005 1.65545 Z8 -3.18810 0.00000 0.00000 -0.00015 -0.00011 -3.18821 X9 -4.19049 0.00000 0.00000 -0.00006 -0.00008 -4.19057 Y9 4.71770 0.00000 0.00000 -0.00048 -0.00049 4.71721 Z9 -0.56295 0.00000 0.00000 0.00041 0.00043 -0.56251 X10 -1.79342 0.00000 0.00000 -0.00016 -0.00018 -1.79360 Y10 4.95959 0.00000 0.00000 -0.00034 -0.00035 4.95924 Z10 -1.74587 0.00000 0.00000 0.00022 0.00024 -1.74563 X11 1.19328 0.00000 0.00000 -0.00028 -0.00030 1.19298 Y11 7.69807 0.00000 0.00000 -0.00043 -0.00044 7.69763 Z11 2.46430 0.00000 0.00000 0.00038 0.00039 2.46469 X12 3.43407 0.00000 0.00000 0.00041 0.00040 3.43448 Y12 4.24867 0.00000 0.00000 -0.00046 -0.00046 4.24821 Z12 4.85526 0.00000 0.00000 -0.00029 -0.00029 4.85497 X13 2.21919 0.00000 0.00000 0.00002 0.00001 2.21920 Y13 5.00641 0.00000 0.00000 -0.00030 -0.00030 5.00611 Z13 2.38135 0.00000 0.00000 -0.00007 -0.00006 2.38129 X14 -6.59213 0.00000 0.00000 0.00007 0.00005 -6.59208 Y14 -1.00594 0.00000 0.00000 0.00013 0.00011 -1.00583 Z14 -3.46329 0.00000 0.00000 -0.00083 -0.00080 -3.46409 X15 -9.13118 0.00000 0.00000 0.00000 -0.00002 -9.13120 Y15 -1.95530 0.00000 0.00000 -0.00023 -0.00025 -1.95555 Z15 -2.49697 0.00000 0.00000 -0.00137 -0.00133 -2.49830 X16 -6.11669 0.00000 0.00000 0.00037 0.00034 -6.11635 Y16 -1.67685 0.00000 0.00000 0.00090 0.00088 -1.67597 Z16 -6.20353 0.00000 0.00000 -0.00098 -0.00094 -6.20447 X17 3.60821 0.00000 0.00000 -0.00006 -0.00008 3.60813 Y17 2.51403 -0.00001 0.00000 -0.00045 -0.00045 2.51358 Z17 -2.78623 0.00000 0.00000 0.00008 0.00009 -2.78614 X18 2.40124 0.00000 0.00000 -0.00024 -0.00027 2.40097 Y18 5.65799 0.00001 0.00000 -0.00052 -0.00052 5.65747 Z18 -3.09230 0.00000 0.00000 -0.00045 -0.00044 -3.09274 X19 -3.12087 0.00000 0.00000 -0.00023 -0.00024 -3.12111 Y19 -0.62814 0.00000 0.00000 -0.00089 -0.00090 -0.62905 Z19 1.37391 0.00000 0.00000 -0.00048 -0.00046 1.37345 X20 -6.76792 0.00000 0.00000 -0.00016 -0.00017 -6.76809 Y20 1.89638 0.00000 0.00000 -0.00067 -0.00069 1.89569 Z20 0.69821 0.00000 0.00000 -0.00010 -0.00006 0.69815 X21 -5.42564 0.00000 0.00000 -0.00011 -0.00013 -5.42577 Y21 6.08402 0.00000 0.00000 -0.00027 -0.00029 6.08373 Z21 -1.48233 0.00000 0.00000 0.00077 0.00080 -1.48153 X22 -4.03131 0.00000 0.00000 0.00012 0.00011 -4.03120 Y22 5.20804 0.00000 0.00000 -0.00085 -0.00086 5.20717 Z22 1.43923 0.00000 0.00000 0.00048 0.00051 1.43974 X23 -0.25105 0.00000 0.00000 -0.00014 -0.00015 -0.25121 Y23 7.85236 0.00000 0.00000 -0.00079 -0.00080 7.85156 Z23 3.93015 0.00000 0.00000 0.00056 0.00058 3.93072 X24 0.35896 0.00000 0.00000 -0.00052 -0.00054 0.35842 Y24 8.22137 0.00000 0.00000 -0.00030 -0.00030 8.22106 Z24 0.65595 0.00000 0.00000 0.00053 0.00054 0.65649 X25 2.72911 0.00000 0.00000 -0.00039 -0.00041 2.72871 Y25 9.00240 0.00000 0.00000 -0.00031 -0.00031 9.00208 Z25 2.90542 0.00000 0.00000 0.00039 0.00040 2.90582 X26 2.01817 0.00000 0.00000 0.00054 0.00055 2.01872 Y26 4.22760 0.00000 0.00000 -0.00108 -0.00109 4.22651 Z26 6.35428 0.00000 0.00000 -0.00017 -0.00016 6.35412 X27 4.89833 0.00000 0.00000 0.00013 0.00013 4.89845 Y27 5.61142 0.00000 0.00000 -0.00021 -0.00021 5.61121 Z27 5.35441 0.00000 0.00000 -0.00016 -0.00016 5.35425 X28 4.30465 0.00000 0.00000 0.00085 0.00085 4.30551 Y28 2.38673 0.00000 0.00000 -0.00022 -0.00022 2.38651 Z28 4.71338 0.00000 0.00000 -0.00073 -0.00072 4.71266 X29 -9.18186 0.00000 0.00000 0.00004 0.00003 -9.18183 Y29 -4.01661 0.00000 0.00000 -0.00021 -0.00023 -4.01684 Z29 -2.57292 0.00000 0.00000 -0.00205 -0.00200 -2.57493 X30 -10.65991 0.00000 0.00000 0.00009 0.00007 -10.65984 Y30 -1.20859 0.00000 0.00000 0.00012 0.00009 -1.20850 Z30 -3.66465 0.00000 0.00000 -0.00127 -0.00122 -3.66587 X31 -9.42993 0.00000 0.00000 -0.00018 -0.00019 -9.43012 Y31 -1.36933 0.00000 0.00000 -0.00086 -0.00088 -1.37021 Z31 -0.54117 0.00000 0.00000 -0.00121 -0.00117 -0.54234 X32 -6.21689 0.00000 0.00000 0.00076 0.00074 -6.21615 Y32 -3.72298 0.00000 0.00000 0.00094 0.00092 -3.72206 Z32 -6.45039 0.00000 0.00000 -0.00151 -0.00148 -6.45187 X33 -4.24206 0.00000 0.00000 0.00027 0.00025 -4.24181 Y33 -1.01165 0.00000 0.00000 0.00138 0.00136 -1.01029 Z33 -6.73201 0.00000 0.00000 -0.00072 -0.00069 -6.73270 X34 -7.54594 0.00000 0.00000 0.00027 0.00024 -7.54570 Y34 -0.79695 0.00000 0.00000 0.00095 0.00093 -0.79602 Z34 -7.40465 0.00000 0.00000 -0.00083 -0.00079 -7.40544 X35 -0.66741 0.00000 0.00000 0.00021 0.00018 -0.66723 Y35 0.37094 0.00000 0.00000 -0.00038 -0.00039 0.37055 Z35 -4.29826 -0.00001 0.00000 -0.00009 -0.00007 -4.29833 X36 3.53414 -0.00002 0.00000 -0.00027 -0.00027 3.53387 Y36 -2.10577 -0.00002 0.00000 0.00013 0.00014 -2.10564 Z36 1.09511 0.00000 0.00000 0.00002 0.00003 1.09514 X37 3.39111 0.00000 0.00000 -0.00048 -0.00048 3.39064 Y37 -0.37628 -0.00001 0.00000 0.00027 0.00027 -0.37601 Z37 2.17739 0.00000 0.00000 -0.00029 -0.00028 2.17711 X38 1.69089 0.00003 0.00000 0.00025 0.00026 1.69115 Y38 -3.90086 0.00001 0.00000 -0.00012 -0.00013 -3.90098 Z38 1.41372 -0.00001 0.00000 0.00083 0.00084 1.41456 X39 -0.88712 0.00000 0.00000 -0.00002 -0.00004 -0.88716 Y39 0.60673 0.00000 0.00000 -0.00036 -0.00036 0.60637 Z39 -1.80632 0.00000 0.00000 -0.00011 -0.00009 -1.80640 X40 0.94997 0.00000 0.00000 -0.00007 -0.00008 0.94989 Y40 -1.36676 0.00000 0.00000 -0.00040 -0.00041 -1.36717 Z40 -1.79580 0.00001 0.00000 0.00011 0.00012 -1.79568 X41 1.77917 0.00001 0.00000 0.00062 0.00062 1.77979 Y41 -5.61132 0.00002 0.00000 -0.00044 -0.00044 -5.61176 Z41 0.28777 0.00001 0.00000 0.00146 0.00147 0.28924 X42 -0.35786 0.00000 0.00000 0.00027 0.00028 -0.35758 Y42 -3.80476 0.00000 0.00000 0.00019 0.00018 -3.80458 Z42 3.24868 0.00000 0.00000 0.00083 0.00085 3.24953 X43 -0.41739 0.00000 0.00000 0.00045 0.00046 -0.41693 Y43 -2.05815 -0.00001 0.00000 0.00043 0.00042 -2.05773 Z43 5.23887 -0.00001 0.00000 0.00060 0.00061 5.23949 X44 -2.38266 0.00000 0.00000 0.00016 0.00017 -2.38248 Y44 -5.48413 0.00000 0.00000 0.00026 0.00025 -5.48388 Z44 2.96166 0.00000 0.00000 0.00114 0.00116 2.96282 X45 -2.48123 0.00000 0.00000 0.00053 0.00054 -2.48068 Y45 -1.95488 0.00000 0.00000 0.00074 0.00073 -1.95415 Z45 6.84695 0.00000 0.00000 0.00066 0.00068 6.84764 X46 1.14239 0.00000 0.00000 0.00060 0.00061 1.14300 Y46 -0.76838 0.00000 0.00000 0.00027 0.00027 -0.76810 Z46 5.52960 0.00000 0.00000 0.00047 0.00048 5.53008 X47 -4.44853 0.00000 0.00000 0.00022 0.00024 -4.44830 Y47 -5.37416 0.00000 0.00000 0.00060 0.00059 -5.37357 Z47 4.57055 0.00000 0.00000 0.00118 0.00121 4.57176 X48 -2.34925 0.00000 0.00000 0.00000 0.00001 -2.34924 Y48 -6.84440 0.00001 0.00000 0.00008 0.00007 -6.84433 Z48 1.42992 0.00000 0.00000 0.00133 0.00135 1.43127 X49 -4.50877 0.00000 0.00000 0.00041 0.00043 -4.50834 Y49 -3.59900 -0.00001 0.00000 0.00083 0.00082 -3.59818 Z49 6.50774 -0.00001 0.00000 0.00094 0.00097 6.50871 X50 -2.51135 0.00000 0.00000 0.00071 0.00072 -2.51063 Y50 -0.58995 -0.00001 0.00000 0.00089 0.00088 -0.58907 Z50 8.37311 -0.00001 0.00000 0.00051 0.00053 8.37365 X51 -6.01583 0.00000 0.00000 0.00013 0.00014 -6.01569 Y51 -6.66511 0.00000 0.00000 0.00067 0.00065 -6.66446 Z51 4.30791 0.00000 0.00000 0.00142 0.00145 4.30937 X52 -6.12373 0.00000 0.00000 0.00048 0.00050 -6.12323 Y52 -3.50549 0.00000 0.00000 0.00107 0.00105 -3.50444 Z52 7.76379 0.00000 0.00000 0.00100 0.00104 7.76482 X53 5.85956 0.00002 0.00000 -0.00030 -0.00030 5.85926 Y53 -2.39907 -0.00001 0.00000 0.00020 0.00021 -2.39886 Z53 -0.37145 -0.00001 0.00000 -0.00004 -0.00004 -0.37149 X54 7.51505 -0.00001 0.00000 0.00003 0.00002 7.51508 Y54 -0.34107 -0.00001 0.00000 -0.00012 -0.00011 -0.34119 Z54 -0.50910 0.00000 0.00000 0.00059 0.00058 -0.50852 X55 6.49605 -0.00002 0.00000 -0.00078 -0.00078 6.49527 Y55 -4.63511 0.00001 0.00000 0.00063 0.00063 -4.63447 Z55 -1.63457 0.00001 0.00000 -0.00080 -0.00081 -1.63537 X56 9.74341 0.00001 0.00000 0.00000 -0.00001 9.74340 Y56 -0.50650 -0.00002 0.00000 -0.00011 -0.00009 -0.50660 Z56 -1.88380 -0.00001 0.00000 0.00053 0.00052 -1.88328 X57 7.01734 0.00000 0.00000 0.00029 0.00028 7.01763 Y57 1.40842 -0.00002 0.00000 -0.00035 -0.00035 1.40807 Z57 0.43800 0.00000 0.00000 0.00105 0.00105 0.43905 X58 8.72204 0.00002 0.00000 -0.00078 -0.00079 8.72125 Y58 -4.79493 0.00002 0.00000 0.00062 0.00063 -4.79430 Z58 -3.00748 -0.00001 0.00000 -0.00081 -0.00082 -3.00830 X59 5.26722 0.00001 0.00000 -0.00129 -0.00129 5.26593 Y59 -6.27019 0.00004 0.00000 0.00110 0.00111 -6.26908 Z59 -1.54329 0.00000 0.00000 -0.00151 -0.00151 -1.54480 X60 10.35226 -0.00002 0.00000 -0.00039 -0.00040 10.35185 Y60 -2.73319 0.00000 0.00000 0.00025 0.00026 -2.73293 Z60 -3.13803 0.00001 0.00000 -0.00013 -0.00014 -3.13817 X61 11.00332 -0.00001 0.00000 0.00026 0.00024 11.00356 Y61 1.10554 -0.00002 0.00000 -0.00035 -0.00034 1.10520 Z61 -1.97776 0.00000 0.00000 0.00098 0.00097 -1.97680 X62 9.19356 0.00000 0.00000 -0.00112 -0.00113 9.19243 Y62 -6.53733 0.00003 0.00000 0.00096 0.00097 -6.53636 Z62 -3.97515 0.00001 0.00000 -0.00143 -0.00144 -3.97658 X63 12.09194 0.00000 0.00000 -0.00042 -0.00044 12.09150 Y63 -2.86804 0.00000 0.00000 0.00027 0.00029 -2.86775 Z63 -4.21072 0.00000 0.00000 -0.00018 -0.00020 -4.21092 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002005 0.001800 NO RMS Displacement 0.000610 0.001200 YES Predicted change in Energy=-3.506402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.375628 2.165017 -0.923848 2 8 0 2.102432 2.487066 0.254315 3 6 0 0.003235 1.705255 -0.418353 4 8 0 0.139096 1.690344 0.977931 5 6 0 -1.815144 -0.040217 -0.302618 6 8 0 -2.457505 -1.070390 -1.014410 7 6 0 -2.819757 1.111528 -0.371477 8 8 0 -3.393793 0.906913 -1.651014 9 6 0 -2.224366 2.497621 -0.229805 10 8 0 -0.959165 2.643416 -0.858520 11 6 0 0.627902 4.044759 1.395171 12 6 0 1.824406 2.193756 2.612119 13 6 0 1.174285 2.623282 1.315660 14 6 0 -3.494709 -0.497893 -1.829039 15 6 0 -4.834726 -1.015619 -1.323608 16 6 0 -3.248763 -0.818267 -3.288124 17 1 0 1.899954 1.369720 -1.451893 18 1 0 1.256272 3.035034 -1.572738 19 1 0 -1.646675 -0.352927 0.726419 20 1 0 -3.581521 0.985992 0.408819 21 1 0 -2.882039 3.230096 -0.696306 22 1 0 -2.135795 2.732572 0.835059 23 1 0 -0.132950 4.106286 2.176104 24 1 0 0.181178 4.342628 0.446989 25 1 0 1.439918 4.731575 1.640796 26 1 0 1.078913 2.162007 3.408355 27 1 0 2.598519 2.910737 2.889399 28 1 0 2.287434 1.211791 2.511968 29 1 0 -4.858990 -2.105246 -1.389237 30 1 0 -5.647471 -0.608234 -1.928474 31 1 0 -4.988910 -0.730276 -0.280968 32 1 0 -3.299482 -1.897836 -3.443788 33 1 0 -2.258979 -0.457069 -3.563945 34 1 0 -4.009224 -0.340028 -3.909273 35 8 0 -0.363301 0.248593 -2.267804 36 6 0 1.876204 -1.121550 0.545108 37 1 0 1.800769 -0.219943 1.139000 38 6 0 0.904239 -2.077787 0.696569 39 6 0 -0.473918 0.342590 -0.946088 40 8 0 0.500821 -0.699089 -0.968975 41 1 0 0.950652 -2.968969 0.080103 42 6 0 -0.175540 -2.052028 1.673435 43 6 0 -0.204398 -1.152291 2.747688 44 6 0 -1.245547 -2.939711 1.506093 45 6 0 -1.292689 -1.119986 3.604683 46 1 0 0.620079 -0.471446 2.913439 47 6 0 -2.334935 -2.903860 2.363591 48 1 0 -1.229895 -3.640672 0.679139 49 6 0 -2.364324 -1.988377 3.410156 50 1 0 -1.306613 -0.416507 4.428755 51 1 0 -3.163290 -3.585733 2.212764 52 1 0 -3.215935 -1.956357 4.079711 53 6 0 3.103543 -1.255556 -0.239966 54 6 0 3.976706 -0.163025 -0.291281 55 6 0 3.439963 -2.421948 -0.937474 56 6 0 5.152734 -0.230668 -1.025956 57 1 0 3.713476 0.750127 0.232602 58 6 0 4.614747 -2.486661 -1.671106 59 1 0 2.791806 -3.289506 -0.906589 60 6 0 5.474583 -1.392299 -1.718525 61 1 0 5.817222 0.624902 -1.058753 62 1 0 4.864017 -3.395787 -2.205796 63 1 0 6.392712 -1.448120 -2.291880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741732 0.1144136 0.1067572 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3842.5271507114 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.4618342549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.54D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000030 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44029683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3813. Iteration 1 A*A^-1 deviation from orthogonality is 5.47D-15 for 3814 461. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3825. Iteration 1 A^-1*A deviation from orthogonality is 8.74D-15 for 3813 2166. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270154 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000045 0.000001260 0.000002279 2 8 -0.000000944 0.000000511 0.000002727 3 6 -0.000000502 0.000000456 0.000001405 4 8 -0.000001226 -0.000001379 0.000001829 5 6 -0.000000011 -0.000000057 -0.000001020 6 8 0.000000876 -0.000000702 -0.000001711 7 6 0.000000347 -0.000000531 0.000000102 8 8 0.000000924 0.000000963 -0.000000847 9 6 -0.000000922 -0.000000479 0.000001246 10 8 -0.000000523 0.000000817 0.000001965 11 6 -0.000001959 -0.000000439 0.000003804 12 6 -0.000001793 -0.000001238 0.000002569 13 6 -0.000001520 -0.000000669 0.000002926 14 6 0.000001017 -0.000000149 -0.000001955 15 6 0.000000712 -0.000000500 -0.000003723 16 6 0.000001840 0.000001816 -0.000003339 17 1 -0.000000212 0.000001863 0.000001057 18 1 -0.000000042 0.000000210 0.000001808 19 1 -0.000000248 -0.000000334 -0.000000171 20 1 -0.000000457 -0.000000786 0.000000172 21 1 -0.000000292 -0.000000002 0.000000573 22 1 -0.000000596 -0.000000573 0.000001002 23 1 -0.000001399 -0.000000725 0.000001907 24 1 -0.000000914 -0.000000139 0.000001352 25 1 -0.000001037 -0.000000357 0.000001976 26 1 -0.000001382 -0.000001014 0.000001536 27 1 -0.000001001 -0.000000569 0.000001461 28 1 -0.000000321 -0.000000871 0.000001040 29 1 0.000000523 -0.000001189 -0.000001765 30 1 0.000000741 -0.000000290 -0.000001211 31 1 -0.000000010 -0.000000424 -0.000000028 32 1 0.000000989 0.000000232 -0.000001553 33 1 0.000000915 0.000000789 -0.000001005 34 1 0.000001245 0.000000556 -0.000000569 35 8 0.000001648 0.000002346 -0.000000770 36 6 0.000005577 0.000002978 0.000001619 37 1 0.000000238 0.000002563 0.000001742 38 6 -0.000006240 -0.000001051 0.000000684 39 6 0.000001388 0.000000096 0.000001223 40 8 0.000000640 0.000002290 -0.000001998 41 1 -0.000001240 -0.000004053 -0.000004713 42 6 0.000000971 -0.000000453 -0.000001440 43 6 -0.000000727 -0.000002823 -0.000001354 44 6 -0.000000219 -0.000002303 -0.000003592 45 6 -0.000000694 -0.000002856 -0.000001256 46 1 -0.000000378 -0.000001208 -0.000000007 47 6 -0.000000136 -0.000002172 -0.000003093 48 1 0.000000414 0.000000204 -0.000000666 49 6 -0.000001220 -0.000004732 -0.000002780 50 1 -0.000000721 -0.000002586 -0.000001294 51 1 0.000000011 -0.000001285 -0.000001618 52 1 -0.000000293 -0.000002033 -0.000001589 53 6 0.000000507 0.000002004 0.000000191 54 6 0.000000643 0.000002670 0.000001273 55 6 0.000002589 0.000003101 -0.000001335 56 6 0.000000187 0.000003699 0.000002162 57 1 0.000000035 0.000000605 0.000001010 58 6 0.000000589 0.000002831 -0.000000195 59 1 0.000000122 -0.000002449 -0.000000150 60 6 0.000001805 0.000004282 0.000000800 61 1 0.000000169 0.000001604 0.000001462 62 1 0.000000906 0.000000658 -0.000000756 63 1 0.000000565 0.000002014 0.000000600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12835 0.00023 0.00026 0.00039 0.00048 Eigenvalues --- 0.00052 0.00076 0.00082 0.00105 0.00123 Eigenvalues --- 0.00155 0.00177 0.00183 0.00197 0.00243 Eigenvalues --- 0.00273 0.00292 0.00368 0.00449 0.00459 Eigenvalues --- 0.00620 0.00774 0.00819 0.00871 0.00905 Eigenvalues --- 0.01139 0.01199 0.01461 0.01500 0.01528 Eigenvalues --- 0.01607 0.01660 0.01900 0.01934 0.02435 Eigenvalues --- 0.02624 0.02789 0.03039 0.03066 0.03196 Eigenvalues --- 0.03346 0.03440 0.03528 0.03720 0.04185 Eigenvalues --- 0.04519 0.04672 0.05044 0.05075 0.05122 Eigenvalues --- 0.05244 0.05293 0.05328 0.05473 0.05522 Eigenvalues --- 0.05643 0.05915 0.05920 0.06039 0.06295 Eigenvalues --- 0.06319 0.06438 0.06566 0.06755 0.06986 Eigenvalues --- 0.07200 0.07507 0.07560 0.07767 0.08283 Eigenvalues --- 0.08343 0.08842 0.08939 0.09510 0.09628 Eigenvalues --- 0.09753 0.09905 0.10337 0.10365 0.10378 Eigenvalues --- 0.10538 0.10628 0.10717 0.11230 0.11579 Eigenvalues --- 0.11841 0.12085 0.12329 0.12797 0.13150 Eigenvalues --- 0.13215 0.13800 0.14621 0.14971 0.15565 Eigenvalues --- 0.16265 0.17726 0.17886 0.18362 0.18544 Eigenvalues --- 0.18633 0.19767 0.20141 0.20555 0.20659 Eigenvalues --- 0.20674 0.21208 0.21957 0.22374 0.22480 Eigenvalues --- 0.23553 0.23671 0.24531 0.24960 0.25621 Eigenvalues --- 0.26264 0.26994 0.29880 0.30791 0.33322 Eigenvalues --- 0.34183 0.36557 0.37756 0.38008 0.41041 Eigenvalues --- 0.42877 0.44313 0.44651 0.46001 0.46179 Eigenvalues --- 0.49302 0.50356 0.53239 0.55339 0.56882 Eigenvalues --- 0.56957 0.58037 0.60083 0.61597 0.63207 Eigenvalues --- 0.64450 0.66863 0.68540 0.68618 0.69198 Eigenvalues --- 0.72345 0.74743 0.75849 0.76479 0.78666 Eigenvalues --- 0.78721 0.79293 0.79340 0.80600 0.81177 Eigenvalues --- 0.83062 0.83843 0.83978 0.84977 0.85373 Eigenvalues --- 0.85738 0.85941 0.86957 0.87721 0.88605 Eigenvalues --- 0.89693 0.90115 0.91056 0.93626 0.94928 Eigenvalues --- 0.98425 1.01449 1.02136 1.02787 1.10732 Eigenvalues --- 1.11028 1.13522 1.14151 1.25718 1.30441 Eigenvalues --- 1.30585 1.30775 1.33486 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69159 0.32972 -0.30035 -0.25544 0.23311 X35 Z39 Y36 X38 X36 1 -0.21321 -0.18596 0.18155 -0.15962 -0.12251 RFO step: Lambda0=1.021756291D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= 0.000003 0.000006 0.000005 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61668 0.00000 0.00000 0.00000 0.00000 2.61668 Y1 4.04160 0.00000 0.00000 0.00016 0.00017 4.04176 Z1 -1.82784 0.00000 0.00000 0.00015 0.00016 -1.82768 X2 3.98157 0.00000 0.00000 -0.00002 -0.00001 3.98156 Y2 4.69805 0.00000 0.00000 0.00008 0.00008 4.69813 Z2 0.39022 0.00000 0.00000 0.00019 0.00019 0.39041 X3 0.01666 0.00000 0.00000 0.00001 0.00001 0.01668 Y3 3.20154 0.00000 0.00000 0.00008 0.00008 3.20163 Z3 -0.86473 0.00000 0.00000 0.00011 0.00011 -0.86462 X4 0.26133 0.00000 0.00000 -0.00003 -0.00002 0.26131 Y4 3.23371 0.00000 0.00000 0.00002 0.00003 3.23374 Z4 1.77496 0.00000 0.00000 0.00011 0.00011 1.77508 X5 -3.42908 0.00000 0.00000 0.00009 0.00009 -3.42899 Y5 -0.08242 0.00000 0.00000 0.00000 0.00001 -0.08241 Z5 -0.58573 0.00000 0.00000 -0.00002 -0.00002 -0.58574 X6 -4.64189 0.00000 0.00000 0.00019 0.00019 -4.64170 Y6 -2.05670 0.00000 0.00000 -0.00006 -0.00005 -2.05675 Z6 -1.89107 0.00000 0.00000 -0.00003 -0.00003 -1.89109 X7 -5.32126 0.00000 0.00000 0.00002 0.00003 -5.32123 Y7 2.09519 0.00000 0.00000 -0.00008 -0.00006 2.09513 Z7 -0.77484 0.00000 0.00000 -0.00008 -0.00008 -0.77492 X8 -6.39602 0.00000 0.00000 0.00013 0.00013 -6.39589 Y8 1.65545 0.00000 0.00000 -0.00011 -0.00010 1.65535 Z8 -3.18821 0.00000 0.00000 -0.00013 -0.00012 -3.18833 X9 -4.19057 0.00000 0.00000 -0.00006 -0.00005 -4.19062 Y9 4.71721 0.00000 0.00000 -0.00005 -0.00003 4.71717 Z9 -0.56251 0.00000 0.00000 0.00000 0.00001 -0.56250 X10 -1.79360 0.00000 0.00000 -0.00002 -0.00001 -1.79361 Y10 4.95924 0.00000 0.00000 0.00005 0.00006 4.95930 Z10 -1.74563 0.00000 0.00000 0.00010 0.00011 -1.74552 X11 1.19298 0.00000 0.00000 -0.00009 -0.00008 1.19290 Y11 7.69763 0.00000 0.00000 0.00002 0.00002 7.69765 Z11 2.46469 0.00000 0.00000 0.00019 0.00020 2.46489 X12 3.43448 0.00000 0.00000 -0.00008 -0.00007 3.43441 Y12 4.24821 0.00000 0.00000 0.00001 0.00001 4.24822 Z12 4.85497 0.00000 0.00000 0.00017 0.00018 4.85515 X13 2.21920 0.00000 0.00000 -0.00005 -0.00004 2.21915 Y13 5.00611 0.00000 0.00000 0.00003 0.00003 5.00615 Z13 2.38129 0.00000 0.00000 0.00017 0.00017 2.38146 X14 -6.59208 0.00000 0.00000 0.00023 0.00023 -6.59185 Y14 -1.00583 0.00000 0.00000 -0.00013 -0.00011 -1.00594 Z14 -3.46409 0.00000 0.00000 -0.00012 -0.00012 -3.46421 X15 -9.13120 0.00000 0.00000 0.00021 0.00022 -9.13098 Y15 -1.95555 0.00000 0.00000 -0.00021 -0.00019 -1.95574 Z15 -2.49830 0.00000 0.00000 -0.00023 -0.00022 -2.49852 X16 -6.11635 0.00000 0.00000 0.00036 0.00036 -6.11599 Y16 -1.67597 0.00000 0.00000 -0.00013 -0.00012 -1.67609 Z16 -6.20447 0.00000 0.00000 -0.00010 -0.00010 -6.20457 X17 3.60813 0.00000 0.00000 0.00002 0.00003 3.60816 Y17 2.51358 0.00000 0.00000 0.00023 0.00023 2.51381 Z17 -2.78614 0.00000 0.00000 0.00008 0.00008 -2.78606 X18 2.40097 0.00000 0.00000 -0.00003 -0.00002 2.40095 Y18 5.65747 0.00000 0.00000 0.00022 0.00022 5.65769 Z18 -3.09274 0.00000 0.00000 0.00023 0.00024 -3.09250 X19 -3.12111 0.00000 0.00000 0.00005 0.00006 -3.12105 Y19 -0.62905 0.00000 0.00000 0.00004 0.00005 -0.62900 Z19 1.37345 0.00000 0.00000 -0.00001 0.00000 1.37345 X20 -6.76809 0.00000 0.00000 -0.00003 -0.00002 -6.76811 Y20 1.89569 0.00000 0.00000 -0.00013 -0.00012 1.89557 Z20 0.69815 0.00000 0.00000 -0.00014 -0.00013 0.69801 X21 -5.42577 0.00000 0.00000 -0.00006 -0.00005 -5.42582 Y21 6.08373 0.00000 0.00000 -0.00006 -0.00004 6.08369 Z21 -1.48153 0.00000 0.00000 -0.00001 -0.00001 -1.48154 X22 -4.03120 0.00000 0.00000 -0.00015 -0.00014 -4.03134 Y22 5.20717 0.00000 0.00000 -0.00009 -0.00008 5.20709 Z22 1.43974 0.00000 0.00000 0.00002 0.00003 1.43977 X23 -0.25121 0.00000 0.00000 -0.00010 -0.00008 -0.25129 Y23 7.85156 0.00000 0.00000 -0.00002 -0.00002 7.85154 Z23 3.93072 0.00000 0.00000 0.00020 0.00020 3.93093 X24 0.35842 0.00000 0.00000 -0.00011 -0.00010 0.35832 Y24 8.22106 0.00000 0.00000 0.00002 0.00002 8.22109 Z24 0.65649 0.00000 0.00000 0.00020 0.00021 0.65670 X25 2.72871 0.00000 0.00000 -0.00012 -0.00010 2.72861 Y25 9.00208 0.00000 0.00000 0.00004 0.00004 9.00213 Z25 2.90582 0.00000 0.00000 0.00020 0.00021 2.90603 X26 2.01872 0.00000 0.00000 -0.00011 -0.00010 2.01862 Y26 4.22651 0.00000 0.00000 -0.00009 -0.00008 4.22643 Z26 6.35412 0.00000 0.00000 0.00014 0.00015 6.35426 X27 4.89845 0.00000 0.00000 -0.00014 -0.00013 4.89832 Y27 5.61121 0.00000 0.00000 0.00006 0.00006 5.61127 Z27 5.35425 0.00000 0.00000 0.00024 0.00025 5.35450 X28 4.30551 0.00000 0.00000 0.00001 0.00001 4.30552 Y28 2.38651 0.00000 0.00000 0.00005 0.00005 2.38657 Z28 4.71266 0.00000 0.00000 0.00014 0.00014 4.71280 X29 -9.18183 0.00000 0.00000 0.00028 0.00028 -9.18155 Y29 -4.01684 0.00000 0.00000 -0.00021 -0.00019 -4.01704 Z29 -2.57493 0.00000 0.00000 -0.00023 -0.00022 -2.57515 X30 -10.65984 0.00000 0.00000 0.00024 0.00024 -10.65960 Y30 -1.20850 0.00000 0.00000 -0.00026 -0.00024 -1.20874 Z30 -3.66587 0.00000 0.00000 -0.00030 -0.00029 -3.66616 X31 -9.43012 0.00000 0.00000 0.00011 0.00011 -9.43001 Y31 -1.37021 0.00000 0.00000 -0.00021 -0.00020 -1.37041 Z31 -0.54234 0.00000 0.00000 -0.00024 -0.00023 -0.54257 X32 -6.21615 0.00000 0.00000 0.00044 0.00043 -6.21571 Y32 -3.72206 0.00000 0.00000 -0.00014 -0.00013 -3.72219 Z32 -6.45187 0.00000 0.00000 -0.00009 -0.00008 -6.45195 X33 -4.24181 0.00000 0.00000 0.00036 0.00036 -4.24145 Y33 -1.01029 0.00000 0.00000 -0.00008 -0.00007 -1.01036 Z33 -6.73270 0.00000 0.00000 -0.00004 -0.00004 -6.73273 X34 -7.54570 0.00000 0.00000 0.00038 0.00038 -7.54532 Y34 -0.79602 0.00000 0.00000 -0.00019 -0.00018 -0.79620 Z34 -7.40544 0.00000 0.00000 -0.00017 -0.00016 -7.40560 X35 -0.66723 0.00000 0.00000 0.00017 0.00017 -0.66705 Y35 0.37055 0.00000 0.00000 0.00014 0.00014 0.37069 Z35 -4.29833 0.00000 0.00000 0.00004 0.00005 -4.29828 X36 3.53387 0.00001 0.00000 0.00006 0.00006 3.53393 Y36 -2.10564 0.00000 0.00000 -0.00010 -0.00010 -2.10574 Z36 1.09514 0.00000 0.00000 0.00015 0.00015 1.09529 X37 3.39064 0.00000 0.00000 0.00022 0.00022 3.39085 Y37 -0.37601 0.00000 0.00000 -0.00017 -0.00017 -0.37619 Z37 2.17711 0.00000 0.00000 0.00030 0.00031 2.17742 X38 1.69115 -0.00001 0.00000 -0.00017 -0.00017 1.69098 Y38 -3.90098 0.00000 0.00000 0.00004 0.00005 -3.90094 Z38 1.41456 0.00000 0.00000 -0.00007 -0.00007 1.41450 X39 -0.88716 0.00000 0.00000 0.00009 0.00010 -0.88706 Y39 0.60637 0.00000 0.00000 0.00008 0.00008 0.60645 Z39 -1.80640 0.00000 0.00000 0.00004 0.00005 -1.80636 X40 0.94989 0.00000 0.00000 0.00013 0.00013 0.95002 Y40 -1.36717 0.00000 0.00000 0.00013 0.00013 -1.36704 Z40 -1.79568 0.00000 0.00000 0.00007 0.00008 -1.79561 X41 1.77979 0.00000 0.00000 -0.00043 -0.00043 1.77935 Y41 -5.61176 0.00000 0.00000 0.00016 0.00017 -5.61159 Z41 0.28924 0.00000 0.00000 -0.00031 -0.00030 0.28893 X42 -0.35758 0.00000 0.00000 -0.00009 -0.00010 -0.35767 Y42 -3.80458 0.00000 0.00000 0.00008 0.00009 -3.80449 Z42 3.24953 0.00000 0.00000 0.00001 0.00002 3.24955 X43 -0.41693 0.00000 0.00000 0.00009 0.00009 -0.41684 Y43 -2.05773 0.00000 0.00000 -0.00001 0.00000 -2.05773 Z43 5.23949 0.00000 0.00000 0.00010 0.00011 5.23959 X44 -2.38248 0.00000 0.00000 -0.00022 -0.00022 -2.38270 Y44 -5.48388 0.00000 0.00000 0.00023 0.00023 -5.48364 Z44 2.96282 0.00000 0.00000 0.00001 0.00001 2.96283 X45 -2.48068 0.00000 0.00000 0.00015 0.00015 -2.48053 Y45 -1.95415 0.00000 0.00000 0.00006 0.00007 -1.95408 Z45 6.84764 0.00000 0.00000 0.00017 0.00018 6.84781 X46 1.14300 0.00000 0.00000 0.00018 0.00018 1.14318 Y46 -0.76810 0.00000 0.00000 -0.00013 -0.00012 -0.76823 Z46 5.53008 0.00000 0.00000 0.00012 0.00012 5.53020 X47 -4.44830 0.00000 0.00000 -0.00015 -0.00015 -4.44845 Y47 -5.37357 0.00000 0.00000 0.00028 0.00029 -5.37328 Z47 4.57176 0.00000 0.00000 0.00009 0.00009 4.57185 X48 -2.34924 0.00000 0.00000 -0.00036 -0.00036 -2.34960 Y48 -6.84433 0.00000 0.00000 0.00029 0.00030 -6.84403 Z48 1.43127 0.00000 0.00000 -0.00006 -0.00005 1.43122 X49 -4.50834 0.00000 0.00000 0.00003 0.00003 -4.50831 Y49 -3.59818 0.00000 0.00000 0.00020 0.00021 -3.59797 Z49 6.50871 0.00000 0.00000 0.00017 0.00017 6.50889 X50 -2.51063 0.00000 0.00000 0.00029 0.00029 -2.51034 Y50 -0.58907 0.00000 0.00000 -0.00001 0.00000 -0.58906 Z50 8.37365 0.00000 0.00000 0.00023 0.00023 8.37388 X51 -6.01569 0.00000 0.00000 -0.00024 -0.00024 -6.01593 Y51 -6.66446 0.00000 0.00000 0.00039 0.00040 -6.66406 Z51 4.30937 0.00000 0.00000 0.00009 0.00010 4.30946 X52 -6.12323 0.00000 0.00000 0.00008 0.00008 -6.12315 Y52 -3.50444 0.00000 0.00000 0.00026 0.00027 -3.50417 Z52 7.76482 0.00000 0.00000 0.00022 0.00023 7.76505 X53 5.85926 0.00000 0.00000 -0.00002 -0.00002 5.85924 Y53 -2.39886 0.00000 0.00000 -0.00013 -0.00013 -2.39900 Z53 -0.37149 0.00000 0.00000 0.00003 0.00004 -0.37145 X54 7.51508 0.00000 0.00000 -0.00015 -0.00014 7.51493 Y54 -0.34119 0.00000 0.00000 -0.00005 -0.00005 -0.34124 Z54 -0.50852 0.00000 0.00000 -0.00029 -0.00028 -0.50880 X55 6.49527 0.00000 0.00000 -0.00001 -0.00001 6.49526 Y55 -4.63447 0.00000 0.00000 -0.00021 -0.00022 -4.63469 Z55 -1.63537 0.00000 0.00000 0.00018 0.00018 -1.63519 X56 9.74340 0.00000 0.00000 -0.00030 -0.00030 9.74310 Y56 -0.50660 0.00000 0.00000 -0.00001 -0.00001 -0.50661 Z56 -1.88328 0.00000 0.00000 -0.00054 -0.00053 -1.88381 X57 7.01763 0.00000 0.00000 -0.00013 -0.00013 7.01750 Y57 1.40807 0.00000 0.00000 -0.00001 -0.00001 1.40806 Z57 0.43905 0.00000 0.00000 -0.00034 -0.00034 0.43871 X58 8.72125 0.00000 0.00000 -0.00017 -0.00017 8.72108 Y58 -4.79430 0.00000 0.00000 -0.00017 -0.00017 -4.79447 Z58 -3.00830 0.00000 0.00000 -0.00008 -0.00008 -3.00838 X59 5.26593 0.00000 0.00000 0.00014 0.00014 5.26606 Y59 -6.26908 0.00000 0.00000 -0.00033 -0.00033 -6.26941 Z59 -1.54480 0.00000 0.00000 0.00052 0.00052 -1.54428 X60 10.35185 0.00000 0.00000 -0.00032 -0.00032 10.35153 Y60 -2.73293 0.00000 0.00000 -0.00006 -0.00007 -2.73300 Z60 -3.13817 0.00000 0.00000 -0.00046 -0.00045 -3.13862 X61 11.00356 0.00000 0.00000 -0.00040 -0.00040 11.00317 Y61 1.10520 0.00000 0.00000 0.00006 0.00005 1.10525 Z61 -1.97680 0.00000 0.00000 -0.00079 -0.00079 -1.97759 X62 9.19243 0.00000 0.00000 -0.00016 -0.00017 9.19226 Y62 -6.53636 0.00000 0.00000 -0.00023 -0.00023 -6.53659 Z62 -3.97658 0.00000 0.00000 0.00002 0.00002 -3.97656 X63 12.09150 0.00000 0.00000 -0.00045 -0.00045 12.09105 Y63 -2.86775 0.00000 0.00000 -0.00002 -0.00003 -2.86778 Z63 -4.21092 0.00000 0.00000 -0.00066 -0.00066 -4.21158 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.757617D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.375628 2.165017 -0.923848 2 8 0 2.102432 2.487066 0.254315 3 6 0 0.003235 1.705255 -0.418353 4 8 0 0.139096 1.690344 0.977931 5 6 0 -1.815144 -0.040217 -0.302618 6 8 0 -2.457505 -1.070390 -1.014410 7 6 0 -2.819757 1.111528 -0.371477 8 8 0 -3.393793 0.906913 -1.651014 9 6 0 -2.224366 2.497621 -0.229805 10 8 0 -0.959165 2.643416 -0.858520 11 6 0 0.627902 4.044759 1.395171 12 6 0 1.824406 2.193756 2.612119 13 6 0 1.174285 2.623282 1.315660 14 6 0 -3.494709 -0.497893 -1.829039 15 6 0 -4.834726 -1.015619 -1.323608 16 6 0 -3.248763 -0.818267 -3.288124 17 1 0 1.899954 1.369720 -1.451893 18 1 0 1.256272 3.035034 -1.572738 19 1 0 -1.646675 -0.352927 0.726419 20 1 0 -3.581521 0.985992 0.408819 21 1 0 -2.882039 3.230096 -0.696306 22 1 0 -2.135795 2.732572 0.835059 23 1 0 -0.132950 4.106286 2.176104 24 1 0 0.181178 4.342628 0.446989 25 1 0 1.439918 4.731575 1.640796 26 1 0 1.078913 2.162007 3.408355 27 1 0 2.598519 2.910737 2.889399 28 1 0 2.287434 1.211791 2.511968 29 1 0 -4.858990 -2.105246 -1.389237 30 1 0 -5.647471 -0.608234 -1.928474 31 1 0 -4.988910 -0.730276 -0.280968 32 1 0 -3.299482 -1.897836 -3.443788 33 1 0 -2.258979 -0.457069 -3.563945 34 1 0 -4.009224 -0.340028 -3.909273 35 8 0 -0.363301 0.248593 -2.267804 36 6 0 1.876204 -1.121550 0.545108 37 1 0 1.800769 -0.219943 1.139000 38 6 0 0.904239 -2.077787 0.696569 39 6 0 -0.473918 0.342590 -0.946088 40 8 0 0.500821 -0.699089 -0.968975 41 1 0 0.950652 -2.968969 0.080103 42 6 0 -0.175540 -2.052028 1.673435 43 6 0 -0.204398 -1.152291 2.747688 44 6 0 -1.245547 -2.939711 1.506093 45 6 0 -1.292689 -1.119986 3.604683 46 1 0 0.620079 -0.471446 2.913439 47 6 0 -2.334935 -2.903860 2.363591 48 1 0 -1.229895 -3.640672 0.679139 49 6 0 -2.364324 -1.988377 3.410156 50 1 0 -1.306613 -0.416507 4.428755 51 1 0 -3.163290 -3.585733 2.212764 52 1 0 -3.215935 -1.956357 4.079711 53 6 0 3.103543 -1.255556 -0.239966 54 6 0 3.976706 -0.163025 -0.291281 55 6 0 3.439963 -2.421948 -0.937474 56 6 0 5.152734 -0.230668 -1.025956 57 1 0 3.713476 0.750127 0.232602 58 6 0 4.614747 -2.486661 -1.671106 59 1 0 2.791806 -3.289506 -0.906589 60 6 0 5.474583 -1.392299 -1.718525 61 1 0 5.817222 0.624902 -1.058753 62 1 0 4.864017 -3.395787 -2.205796 63 1 0 6.392712 -1.448120 -2.291880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741732 0.1144136 0.1067572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31571 -19.27522 -19.26634 -19.26485 -19.25830 Alpha occ. eigenvalues -- -19.25419 -19.24853 -10.40206 -10.39954 -10.39108 Alpha occ. eigenvalues -- -10.39081 -10.34556 -10.34028 -10.33858 -10.33675 Alpha occ. eigenvalues -- -10.33642 -10.33541 -10.31492 -10.31174 -10.30355 Alpha occ. eigenvalues -- -10.30314 -10.30196 -10.30002 -10.29933 -10.29868 Alpha occ. eigenvalues -- -10.29764 -10.29658 -10.29631 -10.29533 -10.28137 Alpha occ. eigenvalues -- -10.27346 -10.27098 -10.26620 -1.23137 -1.20899 Alpha occ. eigenvalues -- -1.19201 -1.16015 -1.11114 -1.10437 -1.02503 Alpha occ. eigenvalues -- -0.98454 -0.97680 -0.92510 -0.92134 -0.91528 Alpha occ. eigenvalues -- -0.87955 -0.86346 -0.85950 -0.85332 -0.83783 Alpha occ. eigenvalues -- -0.82921 -0.80730 -0.79915 -0.79382 -0.75331 Alpha occ. eigenvalues -- -0.74218 -0.73039 -0.71855 -0.71581 -0.69887 Alpha occ. eigenvalues -- -0.69067 -0.67901 -0.66548 -0.66524 -0.63052 Alpha occ. eigenvalues -- -0.62477 -0.62299 -0.61679 -0.60992 -0.58997 Alpha occ. eigenvalues -- -0.58712 -0.57637 -0.57091 -0.56881 -0.55783 Alpha occ. eigenvalues -- -0.55605 -0.55170 -0.54714 -0.54034 -0.53939 Alpha occ. eigenvalues -- -0.53632 -0.53195 -0.52103 -0.51905 -0.51687 Alpha occ. eigenvalues -- -0.51452 -0.50389 -0.50318 -0.48879 -0.48688 Alpha occ. eigenvalues -- -0.48374 -0.48207 -0.48049 -0.47648 -0.47546 Alpha occ. eigenvalues -- -0.47532 -0.46291 -0.45966 -0.45607 -0.45117 Alpha occ. eigenvalues -- -0.44835 -0.44759 -0.44166 -0.43914 -0.43752 Alpha occ. eigenvalues -- -0.43472 -0.42874 -0.42797 -0.41714 -0.41508 Alpha occ. eigenvalues -- -0.39221 -0.38280 -0.37275 -0.36913 -0.35692 Alpha occ. eigenvalues -- -0.35153 -0.34784 -0.34383 -0.34330 -0.32877 Alpha occ. eigenvalues -- -0.29261 Alpha virt. eigenvalues -- -0.05384 -0.00696 0.04708 0.04987 0.06771 Alpha virt. eigenvalues -- 0.10672 0.11779 0.12084 0.12778 0.13516 Alpha virt. eigenvalues -- 0.13985 0.14320 0.15014 0.15864 0.16155 Alpha virt. eigenvalues -- 0.16542 0.16648 0.16898 0.17242 0.17564 Alpha virt. eigenvalues -- 0.18074 0.18269 0.18896 0.19205 0.19562 Alpha virt. eigenvalues -- 0.20180 0.20690 0.20807 0.21032 0.21275 Alpha virt. eigenvalues -- 0.21783 0.22023 0.22312 0.22703 0.22876 Alpha virt. eigenvalues -- 0.23186 0.23744 0.23919 0.24262 0.24548 Alpha virt. eigenvalues -- 0.25457 0.25847 0.26324 0.26474 0.27586 Alpha virt. eigenvalues -- 0.28490 0.28837 0.29597 0.30336 0.30783 Alpha virt. eigenvalues -- 0.31133 0.31293 0.31689 0.31821 0.32257 Alpha virt. eigenvalues -- 0.33435 0.34315 0.34554 0.34959 0.35291 Alpha virt. eigenvalues -- 0.36098 0.36104 0.36546 0.36908 0.37575 Alpha virt. eigenvalues -- 0.37831 0.38036 0.38641 0.38985 0.39296 Alpha virt. eigenvalues -- 0.39767 0.40491 0.40693 0.41899 0.42718 Alpha virt. eigenvalues -- 0.43313 0.44272 0.44900 0.45088 0.45862 Alpha virt. eigenvalues -- 0.46387 0.46902 0.47278 0.47893 0.48125 Alpha virt. eigenvalues -- 0.48434 0.48538 0.48901 0.49414 0.49780 Alpha virt. eigenvalues -- 0.50331 0.50442 0.50890 0.51135 0.51385 Alpha virt. eigenvalues -- 0.51652 0.52100 0.52314 0.52513 0.52959 Alpha virt. eigenvalues -- 0.53463 0.54215 0.54606 0.54713 0.54797 Alpha virt. eigenvalues -- 0.55490 0.55865 0.56542 0.56666 0.56848 Alpha virt. eigenvalues -- 0.57910 0.58469 0.58703 0.59316 0.59522 Alpha virt. eigenvalues -- 0.60004 0.60460 0.60882 0.61581 0.62159 Alpha virt. eigenvalues -- 0.62310 0.62697 0.63711 0.63893 0.64341 Alpha virt. eigenvalues -- 0.65081 0.65729 0.65932 0.66157 0.66434 Alpha virt. eigenvalues -- 0.67023 0.67206 0.67349 0.67518 0.67826 Alpha virt. eigenvalues -- 0.68066 0.68464 0.68610 0.69002 0.69242 Alpha virt. eigenvalues -- 0.69452 0.69886 0.70188 0.70397 0.70554 Alpha virt. eigenvalues -- 0.71242 0.71483 0.71812 0.72196 0.72502 Alpha virt. eigenvalues -- 0.72784 0.73670 0.74024 0.74738 0.75471 Alpha virt. eigenvalues -- 0.75930 0.76108 0.76918 0.77724 0.77934 Alpha virt. eigenvalues -- 0.78535 0.80024 0.80263 0.80806 0.81170 Alpha virt. eigenvalues -- 0.81691 0.82127 0.82634 0.83175 0.83286 Alpha virt. eigenvalues -- 0.84065 0.84884 0.85876 0.86435 0.86978 Alpha virt. eigenvalues -- 0.88192 0.88695 0.89226 0.89634 0.90315 Alpha virt. eigenvalues -- 0.91476 0.92378 0.92921 0.93097 0.94191 Alpha virt. eigenvalues -- 0.94307 0.94689 0.95644 0.96201 0.96998 Alpha virt. eigenvalues -- 0.97722 0.98527 0.98776 0.99318 0.99839 Alpha virt. eigenvalues -- 1.00834 1.00914 1.02041 1.02272 1.03675 Alpha virt. eigenvalues -- 1.04042 1.04982 1.05651 1.06986 1.07500 Alpha virt. eigenvalues -- 1.07901 1.09167 1.09555 1.10190 1.10539 Alpha virt. eigenvalues -- 1.11246 1.11748 1.12449 1.13626 1.13946 Alpha virt. eigenvalues -- 1.14580 1.15224 1.15889 1.16283 1.17111 Alpha virt. eigenvalues -- 1.17534 1.18234 1.19020 1.19109 1.19612 Alpha virt. eigenvalues -- 1.19860 1.21165 1.21779 1.22163 1.22930 Alpha virt. eigenvalues -- 1.23419 1.24647 1.25074 1.26261 1.26976 Alpha virt. eigenvalues -- 1.27769 1.28391 1.29862 1.31264 1.32308 Alpha virt. eigenvalues -- 1.33066 1.33685 1.33763 1.35198 1.36654 Alpha virt. eigenvalues -- 1.37778 1.38234 1.38846 1.41101 1.42299 Alpha virt. eigenvalues -- 1.43379 1.43888 1.45595 1.46000 1.47600 Alpha virt. eigenvalues -- 1.47875 1.48446 1.49188 1.49562 1.50763 Alpha virt. eigenvalues -- 1.51718 1.52391 1.52656 1.53088 1.53358 Alpha virt. eigenvalues -- 1.53995 1.54372 1.54591 1.54683 1.54939 Alpha virt. eigenvalues -- 1.55787 1.56065 1.56651 1.57062 1.57350 Alpha virt. eigenvalues -- 1.58436 1.58843 1.59404 1.60162 1.60557 Alpha virt. eigenvalues -- 1.60688 1.61361 1.61924 1.62886 1.63001 Alpha virt. eigenvalues -- 1.63397 1.63849 1.63946 1.64481 1.64869 Alpha virt. eigenvalues -- 1.65169 1.65529 1.65936 1.66661 1.67347 Alpha virt. eigenvalues -- 1.67584 1.67951 1.68599 1.69353 1.69529 Alpha virt. eigenvalues -- 1.69901 1.70262 1.70463 1.71244 1.71326 Alpha virt. eigenvalues -- 1.71979 1.72985 1.73301 1.73557 1.74132 Alpha virt. eigenvalues -- 1.75022 1.75793 1.76236 1.76448 1.77349 Alpha virt. eigenvalues -- 1.77502 1.77955 1.78432 1.79270 1.79672 Alpha virt. eigenvalues -- 1.80846 1.81152 1.81991 1.82442 1.82948 Alpha virt. eigenvalues -- 1.83557 1.83978 1.84339 1.85141 1.85534 Alpha virt. eigenvalues -- 1.86428 1.86522 1.87294 1.87610 1.88085 Alpha virt. eigenvalues -- 1.88314 1.89257 1.90337 1.90955 1.91591 Alpha virt. eigenvalues -- 1.92398 1.93582 1.94005 1.94537 1.94954 Alpha virt. eigenvalues -- 1.95266 1.95972 1.97207 1.97359 1.98102 Alpha virt. eigenvalues -- 1.98211 1.98762 1.99130 1.99239 1.99714 Alpha virt. eigenvalues -- 1.99941 2.00352 2.00662 2.00948 2.01094 Alpha virt. eigenvalues -- 2.01134 2.01668 2.01934 2.02743 2.03369 Alpha virt. eigenvalues -- 2.03811 2.04252 2.05311 2.06401 2.06632 Alpha virt. eigenvalues -- 2.07316 2.08842 2.09496 2.09732 2.09926 Alpha virt. eigenvalues -- 2.11324 2.12981 2.13922 2.15423 2.16250 Alpha virt. eigenvalues -- 2.16497 2.17338 2.18381 2.19629 2.20330 Alpha virt. eigenvalues -- 2.21988 2.22527 2.23279 2.24002 2.24843 Alpha virt. eigenvalues -- 2.25496 2.26455 2.27135 2.28357 2.28851 Alpha virt. eigenvalues -- 2.29597 2.30768 2.33567 2.33813 2.34328 Alpha virt. eigenvalues -- 2.35839 2.37228 2.37974 2.38174 2.38780 Alpha virt. eigenvalues -- 2.39354 2.40200 2.40642 2.41468 2.41821 Alpha virt. eigenvalues -- 2.42451 2.42810 2.43354 2.44312 2.45439 Alpha virt. eigenvalues -- 2.45724 2.46540 2.46908 2.47683 2.49085 Alpha virt. eigenvalues -- 2.50020 2.50516 2.51568 2.51831 2.53141 Alpha virt. eigenvalues -- 2.53511 2.54212 2.56190 2.56627 2.57576 Alpha virt. eigenvalues -- 2.57892 2.59997 2.60786 2.61507 2.61975 Alpha virt. eigenvalues -- 2.62380 2.63522 2.63621 2.64697 2.64742 Alpha virt. eigenvalues -- 2.65267 2.65518 2.66921 2.67611 2.67898 Alpha virt. eigenvalues -- 2.67968 2.68837 2.69280 2.69943 2.70280 Alpha virt. eigenvalues -- 2.70520 2.70614 2.71541 2.72351 2.72552 Alpha virt. eigenvalues -- 2.72585 2.73715 2.74029 2.74505 2.75168 Alpha virt. eigenvalues -- 2.75766 2.75885 2.76730 2.77558 2.77860 Alpha virt. eigenvalues -- 2.79034 2.80712 2.81353 2.81813 2.82364 Alpha virt. eigenvalues -- 2.84228 2.85198 2.85740 2.86369 2.86482 Alpha virt. eigenvalues -- 2.87193 2.87961 2.89415 2.89999 2.91361 Alpha virt. eigenvalues -- 2.91694 2.91993 2.92683 2.93163 2.93579 Alpha virt. eigenvalues -- 2.94519 2.95353 2.95982 2.96278 2.96534 Alpha virt. eigenvalues -- 2.97388 2.98184 2.98788 3.00101 3.00363 Alpha virt. eigenvalues -- 3.00572 3.01097 3.01664 3.03634 3.04459 Alpha virt. eigenvalues -- 3.06227 3.06459 3.07323 3.08540 3.09004 Alpha virt. eigenvalues -- 3.09854 3.11842 3.12406 3.13081 3.15124 Alpha virt. eigenvalues -- 3.16174 3.17159 3.17299 3.18489 3.18838 Alpha virt. eigenvalues -- 3.19832 3.20527 3.21056 3.21636 3.23350 Alpha virt. eigenvalues -- 3.25087 3.26182 3.27639 3.28096 3.28918 Alpha virt. eigenvalues -- 3.29916 3.30802 3.31447 3.33105 3.33573 Alpha virt. eigenvalues -- 3.34798 3.36436 3.36693 3.38230 3.39451 Alpha virt. eigenvalues -- 3.40940 3.42725 3.44163 3.44844 3.46214 Alpha virt. eigenvalues -- 3.46715 3.46820 3.48190 3.49933 3.51400 Alpha virt. eigenvalues -- 3.52979 3.55064 3.57064 3.59385 3.60192 Alpha virt. eigenvalues -- 3.61712 3.62439 3.63447 3.64337 3.70306 Alpha virt. eigenvalues -- 3.73693 3.76163 3.77772 3.80835 3.87537 Alpha virt. eigenvalues -- 3.87749 3.88457 3.89122 3.90227 3.91724 Alpha virt. eigenvalues -- 3.92727 3.92953 3.94858 3.95708 3.99860 Alpha virt. eigenvalues -- 4.01633 4.05038 4.06136 4.07851 4.09257 Alpha virt. eigenvalues -- 4.10961 4.11754 4.12478 4.13473 4.14395 Alpha virt. eigenvalues -- 4.20409 4.22234 4.22952 4.23560 4.23838 Alpha virt. eigenvalues -- 4.24522 4.26346 4.28061 4.28635 4.31610 Alpha virt. eigenvalues -- 4.34073 4.37895 4.38705 4.43831 4.44078 Alpha virt. eigenvalues -- 4.45663 4.68251 4.92959 4.94002 5.03839 Alpha virt. eigenvalues -- 5.12662 5.15998 5.17633 5.18923 5.19849 Alpha virt. eigenvalues -- 5.23731 5.26027 5.28433 5.35117 5.42597 Alpha virt. eigenvalues -- 5.43637 5.45578 5.51046 5.55715 5.65681 Alpha virt. eigenvalues -- 5.69768 5.79067 5.86833 5.94301 5.97385 Alpha virt. eigenvalues -- 23.64565 23.73632 23.76383 23.80330 23.81163 Alpha virt. eigenvalues -- 23.85376 23.96095 23.97727 24.00454 24.01192 Alpha virt. eigenvalues -- 24.03442 24.04573 24.05214 24.06035 24.06589 Alpha virt. eigenvalues -- 24.06749 24.08295 24.08523 24.08844 24.19064 Alpha virt. eigenvalues -- 24.19691 24.23208 24.23652 24.24701 24.32337 Alpha virt. eigenvalues -- 24.32732 49.98903 50.06273 50.07787 50.07916 Alpha virt. eigenvalues -- 50.11717 50.13466 50.15156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.053536 2 O -0.383141 3 C 0.065406 4 O -0.364958 5 C 0.011250 6 O -0.388333 7 C -0.036480 8 O -0.381668 9 C 0.016555 10 O -0.376125 11 C -0.248573 12 C -0.289806 13 C 0.116794 14 C 0.147497 15 C -0.243647 16 C -0.266257 17 H 0.151576 18 H 0.147805 19 H 0.187981 20 H 0.149059 21 H 0.144832 22 H 0.146585 23 H 0.135353 24 H 0.134105 25 H 0.133361 26 H 0.148526 27 H 0.144686 28 H 0.136447 29 H 0.127563 30 H 0.124889 31 H 0.119530 32 H 0.121496 33 H 0.128460 34 H 0.123071 35 O -0.393491 36 C -0.165132 37 H 0.155738 38 C 0.021444 39 C 0.435855 40 O -0.303099 41 H 0.154054 42 C -0.117461 43 C -0.097165 44 C -0.077794 45 C -0.117684 46 H 0.137334 47 C -0.111762 48 H 0.128212 49 C -0.108638 50 H 0.135002 51 H 0.135878 52 H 0.137636 53 C 0.013549 54 C -0.122904 55 C -0.092857 56 C -0.131018 57 H 0.148317 58 C -0.123730 59 H 0.130229 60 C -0.106345 61 H 0.131433 62 H 0.132892 63 H 0.134133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352917 2 O -0.383141 3 C 0.065406 4 O -0.364958 5 C 0.199231 6 O -0.388333 7 C 0.112579 8 O -0.381668 9 C 0.307971 10 O -0.376125 11 C 0.154246 12 C 0.139852 13 C 0.116794 14 C 0.147497 15 C 0.128335 16 C 0.106770 35 O -0.393491 36 C -0.009393 38 C 0.175498 39 C 0.435855 40 O -0.303099 42 C -0.117461 43 C 0.040170 44 C 0.050418 45 C 0.017318 47 C 0.024116 49 C 0.028998 53 C 0.013549 54 C 0.025413 55 C 0.037372 56 C 0.000415 58 C 0.009162 60 C 0.027787 Electronic spatial extent (au): = 12288.2682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0986 Y= -1.0550 Z= 7.5263 Tot= 7.6005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.7265 YY= -177.8385 ZZ= -191.3238 XY= 2.1866 XZ= -12.4783 YZ= 11.5605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2364 YY= 2.1245 ZZ= -11.3609 XY= 2.1866 XZ= -12.4783 YZ= 11.5605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4837 YYY= 9.1081 ZZZ= 44.1105 XYY= -7.0222 XXY= -18.7372 XXZ= -28.8285 XZZ= -15.6154 YZZ= 18.7615 YYZ= -3.6814 XYZ= 20.8951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7828.9158 YYYY= -4189.1731 ZZZZ= -3577.3255 XXXY= 66.9372 XXXZ= -289.7682 YYYX= -1.5319 YYYZ= 154.9003 ZZZX= -37.4604 ZZZY= 105.6615 XXYY= -2014.8201 XXZZ= -1838.8293 YYZZ= -1334.1489 XXYZ= 107.9164 YYXZ= -69.1887 ZZXY= 63.2323 N-N= 3.842461834255D+03 E-N=-1.127259758898D+04 KE= 1.529553433539D+03 1\1\GINC-CX1-1-11-4\FTS\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\21-Oct-2013 \0\\# wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq scr f=(cpcm,solvent=water) # integral=grid=ultrafine output=wfn\\Title Car d Required\\0,1\C,1.3846857034,2.138722135,-0.9672498305\O,2.106955656 7,2.4861023567,0.2064964857\C,0.0088184479,1.6941836841,-0.4575975558\ O,0.1382874421,1.7112076117,0.9392692758\C,-1.8145923777,-0.0436150052 ,-0.3099531615\O,-2.456381331,-1.0883606214,-1.0007108432\C,-2.8158889 374,1.1087287138,-0.4100267648\O,-3.3846284498,0.8760266039,-1.6871271 764\C,-2.2175533471,2.4962396172,-0.2976687049\O,-0.9491306703,2.62431 41644,-0.9237481515\C,0.6313000391,4.0734122976,1.3042596363\C,1.81744 78038,2.2480557366,2.569140868\C,1.1743480028,2.6491214728,1.260123899 \C,-3.4883790874,-0.53226278,-1.8331173501\C,-4.8320202884,-1.03483090 72,-1.3220411981\C,-3.2366309951,-0.8868835836,-3.2832640174\H,1.90934 21194,1.3301305655,-1.4743613046\H,1.2705408584,2.9938041598,-1.636606 6163\H,-1.6516183704,-0.3328776981,0.7267978747\H,-3.5815181789,1.0031 572362,0.3694427344\H,-2.8711937289,3.2193725244,-0.7839907848\H,-2.13 32174408,2.7555161194,0.7618801625\H,-0.1329344579,4.154866148,2.08004 92473\H,0.1896677751,4.3503999916,0.3474021397\H,1.4439702128,4.763697 9063,1.5376931123\H,1.0682600571,2.23657321,3.3624538122\H,2.592149916 9,2.9693240273,2.8333484989\H,2.2783754418,1.262888422,2.4938333874\H, -4.8588141839,-2.125620707,-1.3625939373\H,-5.6409455168,-0.6395118774 ,-1.9398944946\H,-4.9902045553,-0.725085029,-0.2869929482\H,-3.2894436 325,-1.96963195,-3.4141805916\H,-2.244668695,-0.5346225088,-3.56279130 68\H,-3.9930150163,-0.421235977,-3.9187917543\O,-0.3530808052,0.196084 829,-2.2745765355\C,1.8700424258,-1.114254376,0.5795239373\H,1.7942470 536,-0.1989779058,1.1520764248\C,0.8949191276,-2.0643123019,0.74855319 42\C,-0.4694643759,0.3208775908,-0.955907577\O,0.5026619828,-0.7234757 992,-0.9502355016\H,0.9418231062,-2.969616672,0.1530576069\C,-0.189221 3239,-2.0132953022,1.7195778355\C,-0.2206304954,-1.0889027563,2.772616 6934\C,-1.2607566412,-2.9019425112,1.5678573883\C,-1.3127204826,-1.034 0906382,3.6236130932\H,0.604848909,-0.4064634568,2.9263924182\C,-2.353 9367694,-2.8435704992,2.4192695926\H,-1.2431626173,-3.6218643927,0.757 3964799\C,-2.3857103136,-1.9040748986,3.4442616776\H,-1.3285674713,-0. 3117214386,4.4311423203\H,-3.1833646193,-3.5266824041,2.2804185663\H,- 3.240271762,-1.8544688454,4.1089674614\C,3.1005871574,-1.2694242564,-0 .1965822271\C,3.9768078615,-0.1805482842,-0.2690965092\C,3.437148609,- 2.4524582686,-0.8654030832\C,5.1559854817,-0.2680797202,-0.9965871836\ H,3.7135681913,0.7451203501,0.2323350704\C,4.615085376,-2.5370341395,- 1.5919246095\H,2.7866077222,-3.317454848,-0.8174733983\C,5.4779652563, -1.4462050863,-1.6606473671\H,5.8228349635,0.5848465585,-1.0460760102\ H,4.8644242453,-3.4588921359,-2.1043173744\H,6.3985454416,-1.517547701 ,-2.2283232549\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1627015\RM SD=7.453e-09\RMSF=1.681e-06\Dipole=0.0242434,-0.3466232,2.9700171\Quad rupole=6.9593216,1.9643134,-8.923635,1.3599845,-9.2187524,8.3836502\PG =C01 [X(C26H30O7)]\\@ Writing a WFN file to "a.wfn" A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 2 days 0 hours 16 minutes 17.8 seconds. File lengths (MBytes): RWF= 3467 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:28:09 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 1.384685703405 2.138722135025 -0.967249830491 O 2.106955656657 2.486102356726 0.206496485671 C 0.008818447868 1.694183684109 -0.457597555773 O 0.138287442137 1.711207611670 0.939269275849 C -1.814592377650 -0.043615005170 -0.309953161538 O -2.456381331045 -1.088360621385 -1.000710843216 C -2.815888937406 1.108728713752 -0.410026764834 O -3.384628449785 0.876026603936 -1.687127176395 C -2.217553347106 2.496239617249 -0.297668704907 O -0.949130670270 2.624314164408 -0.923748151470 C 0.631300039090 4.073412297605 1.304259636328 C 1.817447803820 2.248055736573 2.569140867959 C 1.174348002809 2.649121472837 1.260123899048 C -3.488379087385 -0.532262780000 -1.833117350077 C -4.832020288439 -1.034830907198 -1.322041198099 C -3.236630995063 -0.886883583575 -3.283264017436 H 1.909342119406 1.330130565473 -1.474361304598 H 1.270540858384 2.993804159840 -1.636606616278 H -1.651618370431 -0.332877698125 0.726797874711 H -3.581518178897 1.003157236171 0.369442734352 H -2.871193728861 3.219372524401 -0.783990784753 H -2.133217440840 2.755516119384 0.761880162451 H -0.132934457884 4.154866147975 2.080049247280 H 0.189667775138 4.350399991556 0.347402139702 H 1.443970212827 4.763697906326 1.537693112267 H 1.068260057148 2.236573210018 3.362453812150 H 2.592149916932 2.969324027346 2.833348498913 H 2.278375441764 1.262888421968 2.493833387365 H -4.858814183921 -2.125620706954 -1.362593937276 H -5.640945516792 -0.639511877367 -1.939894494636 H -4.990204555277 -0.725085028993 -0.286992948153 H -3.289443632526 -1.969631949999 -3.414180591595 H -2.244668695010 -0.534622508763 -3.562791306839 H -3.993015016319 -0.421235976959 -3.918791754319 O -0.353080805220 0.196084829043 -2.274576535521 C 1.870042425810 -1.114254375979 0.579523937272 H 1.794247053625 -0.198977905817 1.152076424845 C 0.894919127559 -2.064312301853 0.748553194201 C -0.469464375937 0.320877590801 -0.955907577036 O 0.502661982815 -0.723475799185 -0.950235501612 H 0.941823106177 -2.969616672006 0.153057606858 C -0.189221323929 -2.013295302232 1.719577835484 C -0.220630495409 -1.088902756310 2.772616693434 C -1.260756641210 -2.901942511181 1.567857388311 C -1.312720482578 -1.034090638246 3.623613093198 H 0.604848908990 -0.406463456806 2.926392418181 C -2.353936769382 -2.843570499156 2.419269592648 H -1.243162617286 -3.621864392723 0.757396479887 C -2.385710313586 -1.904074898616 3.444261677636 H -1.328567471311 -0.311721438613 4.431142320329 H -3.183364619273 -3.526682404121 2.280418566325 H -3.240271761994 -1.854468845410 4.108967461371 C 3.100587157384 -1.269424256391 -0.196582227146 C 3.976807861453 -0.180548284168 -0.269096509152 C 3.437148609000 -2.452458268637 -0.865403083184 C 5.155985481655 -0.268079720231 -0.996587183621 H 3.713568191283 0.745120350117 0.232335070413 C 4.615085375983 -2.537034139472 -1.591924609529 H 2.786607722245 -3.317454847997 -0.817473398325 C 5.477965256293 -1.446205086315 -1.660647367112 H 5.822834963520 0.584846558499 -1.046076010198 H 4.864424245269 -3.458892135901 -2.104317374404 H 6.398545441567 -1.517547700966 -2.228323254918 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 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 1.375628 2.165017 -0.923848 2 8 0 2.102432 2.487066 0.254315 3 6 0 0.003235 1.705255 -0.418353 4 8 0 0.139096 1.690344 0.977931 5 6 0 -1.815144 -0.040217 -0.302618 6 8 0 -2.457505 -1.070390 -1.014410 7 6 0 -2.819757 1.111528 -0.371477 8 8 0 -3.393793 0.906913 -1.651014 9 6 0 -2.224366 2.497621 -0.229805 10 8 0 -0.959165 2.643416 -0.858520 11 6 0 0.627902 4.044759 1.395171 12 6 0 1.824406 2.193756 2.612119 13 6 0 1.174285 2.623282 1.315660 14 6 0 -3.494709 -0.497893 -1.829039 15 6 0 -4.834726 -1.015619 -1.323608 16 6 0 -3.248763 -0.818267 -3.288124 17 1 0 1.899954 1.369720 -1.451893 18 1 0 1.256272 3.035034 -1.572738 19 1 0 -1.646675 -0.352927 0.726419 20 1 0 -3.581521 0.985992 0.408819 21 1 0 -2.882039 3.230096 -0.696306 22 1 0 -2.135795 2.732572 0.835059 23 1 0 -0.132950 4.106286 2.176104 24 1 0 0.181178 4.342628 0.446989 25 1 0 1.439918 4.731575 1.640796 26 1 0 1.078913 2.162007 3.408355 27 1 0 2.598519 2.910737 2.889399 28 1 0 2.287434 1.211791 2.511968 29 1 0 -4.858990 -2.105246 -1.389237 30 1 0 -5.647471 -0.608234 -1.928474 31 1 0 -4.988910 -0.730276 -0.280968 32 1 0 -3.299482 -1.897836 -3.443788 33 1 0 -2.258979 -0.457069 -3.563945 34 1 0 -4.009224 -0.340028 -3.909273 35 8 0 -0.363301 0.248593 -2.267804 36 6 0 1.876204 -1.121550 0.545108 37 1 0 1.800769 -0.219943 1.139000 38 6 0 0.904239 -2.077787 0.696569 39 6 0 -0.473918 0.342590 -0.946088 40 8 0 0.500821 -0.699089 -0.968975 41 1 0 0.950652 -2.968969 0.080103 42 6 0 -0.175540 -2.052028 1.673435 43 6 0 -0.204398 -1.152291 2.747688 44 6 0 -1.245547 -2.939711 1.506093 45 6 0 -1.292689 -1.119986 3.604683 46 1 0 0.620079 -0.471446 2.913439 47 6 0 -2.334935 -2.903860 2.363591 48 1 0 -1.229895 -3.640672 0.679139 49 6 0 -2.364324 -1.988377 3.410156 50 1 0 -1.306613 -0.416507 4.428755 51 1 0 -3.163290 -3.585733 2.212764 52 1 0 -3.215935 -1.956357 4.079711 53 6 0 3.103543 -1.255556 -0.239966 54 6 0 3.976706 -0.163025 -0.291281 55 6 0 3.439963 -2.421948 -0.937474 56 6 0 5.152734 -0.230668 -1.025956 57 1 0 3.713476 0.750127 0.232602 58 6 0 4.614747 -2.486661 -1.671106 59 1 0 2.791806 -3.289506 -0.906589 60 6 0 5.474583 -1.392299 -1.718525 61 1 0 5.817222 0.624902 -1.058753 62 1 0 4.864017 -3.395787 -2.205796 63 1 0 6.392712 -1.448120 -2.291880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741732 0.1144136 0.1067572 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3842.5271507114 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3842.4618342549 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= 63. 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= 774 RedAO= T EigKep= 1.54D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44029683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3825. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 3814 461. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3825. Iteration 1 A^-1*A deviation from orthogonality is 9.44D-15 for 3813 2166. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270154 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.14773349D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 191 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 1.88D+02 7.24D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 2.57D+01 1.08D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 7.95D-01 9.53D-02. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 8.72D-03 9.01D-03. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 7.38D-05 8.12D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 5.21D-07 6.42D-05. 182 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 3.45D-09 4.16D-06. 63 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 2.21D-11 2.67D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 1.28D-13 2.13D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 8.51D-16 2.45D-09. 1 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 2.21D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1388 with 192 vectors. Isotropic polarizability for W= 0.000000 451.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31572 -19.27522 -19.26634 -19.26485 -19.25830 Alpha occ. eigenvalues -- -19.25419 -19.24853 -10.40206 -10.39954 -10.39108 Alpha occ. eigenvalues -- -10.39081 -10.34556 -10.34028 -10.33858 -10.33675 Alpha occ. eigenvalues -- -10.33642 -10.33541 -10.31492 -10.31174 -10.30355 Alpha occ. eigenvalues -- -10.30314 -10.30196 -10.30002 -10.29933 -10.29868 Alpha occ. eigenvalues -- -10.29764 -10.29658 -10.29631 -10.29533 -10.28137 Alpha occ. eigenvalues -- -10.27346 -10.27098 -10.26619 -1.23137 -1.20899 Alpha occ. eigenvalues -- -1.19201 -1.16015 -1.11114 -1.10437 -1.02503 Alpha occ. eigenvalues -- -0.98454 -0.97680 -0.92510 -0.92134 -0.91528 Alpha occ. eigenvalues -- -0.87955 -0.86346 -0.85950 -0.85332 -0.83783 Alpha occ. eigenvalues -- -0.82921 -0.80730 -0.79915 -0.79382 -0.75331 Alpha occ. eigenvalues -- -0.74218 -0.73039 -0.71855 -0.71581 -0.69887 Alpha occ. eigenvalues -- -0.69067 -0.67901 -0.66548 -0.66524 -0.63052 Alpha occ. eigenvalues -- -0.62477 -0.62299 -0.61679 -0.60992 -0.58997 Alpha occ. eigenvalues -- -0.58712 -0.57637 -0.57091 -0.56881 -0.55783 Alpha occ. eigenvalues -- -0.55605 -0.55170 -0.54714 -0.54034 -0.53939 Alpha occ. eigenvalues -- -0.53632 -0.53195 -0.52103 -0.51905 -0.51687 Alpha occ. eigenvalues -- -0.51452 -0.50389 -0.50318 -0.48879 -0.48688 Alpha occ. eigenvalues -- -0.48374 -0.48207 -0.48049 -0.47648 -0.47546 Alpha occ. eigenvalues -- -0.47532 -0.46291 -0.45965 -0.45607 -0.45117 Alpha occ. eigenvalues -- -0.44835 -0.44759 -0.44166 -0.43914 -0.43752 Alpha occ. eigenvalues -- -0.43473 -0.42874 -0.42797 -0.41715 -0.41508 Alpha occ. eigenvalues -- -0.39221 -0.38280 -0.37275 -0.36913 -0.35692 Alpha occ. eigenvalues -- -0.35153 -0.34784 -0.34383 -0.34330 -0.32877 Alpha occ. eigenvalues -- -0.29261 Alpha virt. eigenvalues -- -0.05385 -0.00696 0.04708 0.04987 0.06771 Alpha virt. eigenvalues -- 0.10672 0.11779 0.12084 0.12778 0.13516 Alpha virt. eigenvalues -- 0.13985 0.14320 0.15014 0.15864 0.16155 Alpha virt. eigenvalues -- 0.16542 0.16648 0.16898 0.17242 0.17564 Alpha virt. eigenvalues -- 0.18074 0.18269 0.18896 0.19205 0.19562 Alpha virt. eigenvalues -- 0.20180 0.20690 0.20807 0.21032 0.21275 Alpha virt. eigenvalues -- 0.21783 0.22023 0.22312 0.22703 0.22876 Alpha virt. eigenvalues -- 0.23186 0.23744 0.23919 0.24262 0.24548 Alpha virt. eigenvalues -- 0.25457 0.25847 0.26324 0.26474 0.27586 Alpha virt. eigenvalues -- 0.28490 0.28837 0.29597 0.30336 0.30783 Alpha virt. eigenvalues -- 0.31133 0.31293 0.31689 0.31821 0.32257 Alpha virt. eigenvalues -- 0.33435 0.34315 0.34554 0.34959 0.35291 Alpha virt. eigenvalues -- 0.36098 0.36104 0.36546 0.36908 0.37575 Alpha virt. eigenvalues -- 0.37831 0.38036 0.38641 0.38985 0.39296 Alpha virt. eigenvalues -- 0.39767 0.40491 0.40693 0.41899 0.42718 Alpha virt. eigenvalues -- 0.43313 0.44272 0.44900 0.45088 0.45862 Alpha virt. eigenvalues -- 0.46387 0.46902 0.47278 0.47893 0.48125 Alpha virt. eigenvalues -- 0.48434 0.48538 0.48901 0.49414 0.49780 Alpha virt. eigenvalues -- 0.50331 0.50442 0.50890 0.51135 0.51385 Alpha virt. eigenvalues -- 0.51652 0.52100 0.52314 0.52513 0.52959 Alpha virt. eigenvalues -- 0.53463 0.54215 0.54606 0.54713 0.54797 Alpha virt. eigenvalues -- 0.55490 0.55865 0.56542 0.56666 0.56848 Alpha virt. eigenvalues -- 0.57910 0.58469 0.58703 0.59316 0.59522 Alpha virt. eigenvalues -- 0.60004 0.60460 0.60882 0.61581 0.62159 Alpha virt. eigenvalues -- 0.62310 0.62697 0.63711 0.63893 0.64341 Alpha virt. eigenvalues -- 0.65081 0.65729 0.65932 0.66157 0.66434 Alpha virt. eigenvalues -- 0.67023 0.67206 0.67349 0.67518 0.67826 Alpha virt. eigenvalues -- 0.68066 0.68464 0.68610 0.69002 0.69242 Alpha virt. eigenvalues -- 0.69452 0.69886 0.70188 0.70397 0.70554 Alpha virt. eigenvalues -- 0.71242 0.71483 0.71812 0.72196 0.72502 Alpha virt. eigenvalues -- 0.72784 0.73670 0.74024 0.74738 0.75471 Alpha virt. eigenvalues -- 0.75930 0.76108 0.76918 0.77724 0.77934 Alpha virt. eigenvalues -- 0.78535 0.80024 0.80263 0.80806 0.81170 Alpha virt. eigenvalues -- 0.81691 0.82127 0.82634 0.83175 0.83286 Alpha virt. eigenvalues -- 0.84065 0.84884 0.85876 0.86435 0.86978 Alpha virt. eigenvalues -- 0.88192 0.88695 0.89226 0.89634 0.90315 Alpha virt. eigenvalues -- 0.91476 0.92378 0.92921 0.93097 0.94191 Alpha virt. eigenvalues -- 0.94307 0.94689 0.95644 0.96201 0.96998 Alpha virt. eigenvalues -- 0.97722 0.98527 0.98775 0.99318 0.99839 Alpha virt. eigenvalues -- 1.00834 1.00914 1.02041 1.02272 1.03675 Alpha virt. eigenvalues -- 1.04042 1.04982 1.05651 1.06986 1.07500 Alpha virt. eigenvalues -- 1.07901 1.09167 1.09555 1.10190 1.10539 Alpha virt. eigenvalues -- 1.11246 1.11748 1.12449 1.13626 1.13946 Alpha virt. eigenvalues -- 1.14580 1.15224 1.15889 1.16283 1.17111 Alpha virt. eigenvalues -- 1.17534 1.18234 1.19020 1.19109 1.19612 Alpha virt. eigenvalues -- 1.19860 1.21165 1.21779 1.22163 1.22930 Alpha virt. eigenvalues -- 1.23419 1.24647 1.25074 1.26261 1.26976 Alpha virt. eigenvalues -- 1.27769 1.28391 1.29862 1.31264 1.32308 Alpha virt. eigenvalues -- 1.33066 1.33685 1.33763 1.35198 1.36654 Alpha virt. eigenvalues -- 1.37778 1.38234 1.38846 1.41101 1.42299 Alpha virt. eigenvalues -- 1.43379 1.43888 1.45595 1.46000 1.47600 Alpha virt. eigenvalues -- 1.47875 1.48446 1.49188 1.49562 1.50763 Alpha virt. eigenvalues -- 1.51718 1.52391 1.52656 1.53088 1.53358 Alpha virt. eigenvalues -- 1.53995 1.54372 1.54591 1.54683 1.54939 Alpha virt. eigenvalues -- 1.55787 1.56065 1.56651 1.57062 1.57350 Alpha virt. eigenvalues -- 1.58436 1.58843 1.59404 1.60162 1.60557 Alpha virt. eigenvalues -- 1.60688 1.61361 1.61924 1.62886 1.63001 Alpha virt. eigenvalues -- 1.63397 1.63849 1.63946 1.64481 1.64869 Alpha virt. eigenvalues -- 1.65169 1.65529 1.65936 1.66661 1.67347 Alpha virt. eigenvalues -- 1.67584 1.67951 1.68599 1.69353 1.69529 Alpha virt. eigenvalues -- 1.69901 1.70262 1.70463 1.71244 1.71326 Alpha virt. eigenvalues -- 1.71979 1.72985 1.73301 1.73557 1.74132 Alpha virt. eigenvalues -- 1.75022 1.75793 1.76236 1.76448 1.77349 Alpha virt. eigenvalues -- 1.77502 1.77955 1.78432 1.79270 1.79672 Alpha virt. eigenvalues -- 1.80846 1.81152 1.81991 1.82442 1.82948 Alpha virt. eigenvalues -- 1.83557 1.83978 1.84339 1.85141 1.85534 Alpha virt. eigenvalues -- 1.86428 1.86522 1.87294 1.87610 1.88085 Alpha virt. eigenvalues -- 1.88314 1.89257 1.90337 1.90955 1.91591 Alpha virt. eigenvalues -- 1.92398 1.93582 1.94005 1.94537 1.94954 Alpha virt. eigenvalues -- 1.95266 1.95972 1.97207 1.97359 1.98102 Alpha virt. eigenvalues -- 1.98211 1.98762 1.99130 1.99239 1.99714 Alpha virt. eigenvalues -- 1.99941 2.00352 2.00662 2.00948 2.01094 Alpha virt. eigenvalues -- 2.01134 2.01668 2.01934 2.02743 2.03369 Alpha virt. eigenvalues -- 2.03811 2.04252 2.05311 2.06401 2.06632 Alpha virt. eigenvalues -- 2.07316 2.08842 2.09496 2.09731 2.09926 Alpha virt. eigenvalues -- 2.11324 2.12981 2.13922 2.15423 2.16250 Alpha virt. eigenvalues -- 2.16497 2.17338 2.18381 2.19629 2.20330 Alpha virt. eigenvalues -- 2.21988 2.22527 2.23279 2.24002 2.24843 Alpha virt. eigenvalues -- 2.25496 2.26455 2.27135 2.28357 2.28851 Alpha virt. eigenvalues -- 2.29597 2.30768 2.33567 2.33813 2.34328 Alpha virt. eigenvalues -- 2.35839 2.37228 2.37974 2.38174 2.38780 Alpha virt. eigenvalues -- 2.39355 2.40200 2.40642 2.41468 2.41821 Alpha virt. eigenvalues -- 2.42451 2.42810 2.43354 2.44312 2.45439 Alpha virt. eigenvalues -- 2.45724 2.46540 2.46908 2.47683 2.49085 Alpha virt. eigenvalues -- 2.50020 2.50516 2.51568 2.51831 2.53141 Alpha virt. eigenvalues -- 2.53511 2.54212 2.56190 2.56627 2.57576 Alpha virt. eigenvalues -- 2.57892 2.59997 2.60786 2.61507 2.61975 Alpha virt. eigenvalues -- 2.62380 2.63522 2.63621 2.64697 2.64742 Alpha virt. eigenvalues -- 2.65267 2.65518 2.66921 2.67611 2.67898 Alpha virt. eigenvalues -- 2.67968 2.68837 2.69280 2.69943 2.70280 Alpha virt. eigenvalues -- 2.70520 2.70614 2.71541 2.72351 2.72552 Alpha virt. eigenvalues -- 2.72585 2.73715 2.74029 2.74505 2.75168 Alpha virt. eigenvalues -- 2.75766 2.75885 2.76730 2.77558 2.77860 Alpha virt. eigenvalues -- 2.79034 2.80712 2.81353 2.81813 2.82364 Alpha virt. eigenvalues -- 2.84228 2.85198 2.85740 2.86369 2.86482 Alpha virt. eigenvalues -- 2.87193 2.87961 2.89415 2.89999 2.91361 Alpha virt. eigenvalues -- 2.91694 2.91993 2.92683 2.93163 2.93579 Alpha virt. eigenvalues -- 2.94519 2.95353 2.95982 2.96278 2.96534 Alpha virt. eigenvalues -- 2.97388 2.98184 2.98788 3.00101 3.00363 Alpha virt. eigenvalues -- 3.00572 3.01096 3.01664 3.03634 3.04459 Alpha virt. eigenvalues -- 3.06227 3.06459 3.07323 3.08540 3.09004 Alpha virt. eigenvalues -- 3.09854 3.11842 3.12406 3.13081 3.15123 Alpha virt. eigenvalues -- 3.16174 3.17159 3.17299 3.18489 3.18838 Alpha virt. eigenvalues -- 3.19832 3.20527 3.21056 3.21636 3.23350 Alpha virt. eigenvalues -- 3.25087 3.26182 3.27639 3.28096 3.28918 Alpha virt. eigenvalues -- 3.29916 3.30802 3.31447 3.33105 3.33573 Alpha virt. eigenvalues -- 3.34798 3.36436 3.36693 3.38230 3.39451 Alpha virt. eigenvalues -- 3.40940 3.42725 3.44163 3.44844 3.46214 Alpha virt. eigenvalues -- 3.46715 3.46820 3.48190 3.49933 3.51400 Alpha virt. eigenvalues -- 3.52979 3.55064 3.57064 3.59384 3.60192 Alpha virt. eigenvalues -- 3.61712 3.62439 3.63447 3.64337 3.70306 Alpha virt. eigenvalues -- 3.73693 3.76163 3.77772 3.80835 3.87537 Alpha virt. eigenvalues -- 3.87749 3.88457 3.89122 3.90227 3.91724 Alpha virt. eigenvalues -- 3.92727 3.92953 3.94858 3.95708 3.99860 Alpha virt. eigenvalues -- 4.01633 4.05038 4.06136 4.07851 4.09257 Alpha virt. eigenvalues -- 4.10961 4.11753 4.12478 4.13473 4.14395 Alpha virt. eigenvalues -- 4.20409 4.22234 4.22952 4.23560 4.23838 Alpha virt. eigenvalues -- 4.24521 4.26346 4.28061 4.28635 4.31610 Alpha virt. eigenvalues -- 4.34073 4.37895 4.38705 4.43831 4.44078 Alpha virt. eigenvalues -- 4.45663 4.68251 4.92959 4.94002 5.03839 Alpha virt. eigenvalues -- 5.12662 5.15998 5.17632 5.18922 5.19849 Alpha virt. eigenvalues -- 5.23731 5.26027 5.28433 5.35117 5.42597 Alpha virt. eigenvalues -- 5.43637 5.45578 5.51046 5.55715 5.65681 Alpha virt. eigenvalues -- 5.69768 5.79067 5.86833 5.94301 5.97385 Alpha virt. eigenvalues -- 23.64565 23.73632 23.76383 23.80330 23.81163 Alpha virt. eigenvalues -- 23.85376 23.96095 23.97727 24.00454 24.01192 Alpha virt. eigenvalues -- 24.03442 24.04573 24.05214 24.06035 24.06589 Alpha virt. eigenvalues -- 24.06749 24.08295 24.08523 24.08844 24.19064 Alpha virt. eigenvalues -- 24.19691 24.23208 24.23652 24.24701 24.32337 Alpha virt. eigenvalues -- 24.32732 49.98903 50.06273 50.07787 50.07916 Alpha virt. eigenvalues -- 50.11717 50.13466 50.15156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.053537 2 O -0.383142 3 C 0.065406 4 O -0.364957 5 C 0.011251 6 O -0.388333 7 C -0.036480 8 O -0.381668 9 C 0.016554 10 O -0.376125 11 C -0.248573 12 C -0.289806 13 C 0.116795 14 C 0.147497 15 C -0.243647 16 C -0.266256 17 H 0.151576 18 H 0.147805 19 H 0.187981 20 H 0.149059 21 H 0.144832 22 H 0.146585 23 H 0.135353 24 H 0.134105 25 H 0.133361 26 H 0.148526 27 H 0.144686 28 H 0.136447 29 H 0.127563 30 H 0.124889 31 H 0.119530 32 H 0.121496 33 H 0.128460 34 H 0.123070 35 O -0.393488 36 C -0.165132 37 H 0.155738 38 C 0.021444 39 C 0.435856 40 O -0.303105 41 H 0.154054 42 C -0.117460 43 C -0.097164 44 C -0.077794 45 C -0.117684 46 H 0.137334 47 C -0.111762 48 H 0.128212 49 C -0.108637 50 H 0.135002 51 H 0.135878 52 H 0.137636 53 C 0.013549 54 C -0.122904 55 C -0.092857 56 C -0.131018 57 H 0.148317 58 C -0.123730 59 H 0.130229 60 C -0.106346 61 H 0.131433 62 H 0.132892 63 H 0.134133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352917 2 O -0.383142 3 C 0.065406 4 O -0.364957 5 C 0.199232 6 O -0.388333 7 C 0.112579 8 O -0.381668 9 C 0.307971 10 O -0.376125 11 C 0.154246 12 C 0.139852 13 C 0.116795 14 C 0.147497 15 C 0.128335 16 C 0.106770 35 O -0.393488 36 C -0.009394 38 C 0.175499 39 C 0.435856 40 O -0.303105 42 C -0.117460 43 C 0.040170 44 C 0.050418 45 C 0.017318 47 C 0.024116 49 C 0.028998 53 C 0.013549 54 C 0.025413 55 C 0.037372 56 C 0.000415 58 C 0.009163 60 C 0.027787 APT charges: 1 1 C 0.450872 2 O -0.990758 3 C 0.922212 4 O -1.078882 5 C 0.449568 6 O -1.043055 7 C 0.542855 8 O -1.047155 9 C 0.609001 10 O -1.050910 11 C -0.112585 12 C -0.054262 13 C 1.243092 14 C 1.261131 15 C -0.069034 16 C -0.080845 17 H 0.030286 18 H -0.028556 19 H 0.010436 20 H -0.093074 21 H -0.012179 22 H -0.023250 23 H 0.003433 24 H 0.043531 25 H 0.000138 26 H 0.017651 27 H 0.011695 28 H 0.000919 29 H -0.000623 30 H -0.013446 31 H -0.004112 32 H -0.003742 33 H 0.070345 34 H -0.010680 35 O -1.460124 36 C -0.006142 37 H 0.092304 38 C 0.155589 39 C 0.682809 40 O 0.674999 41 H 0.051888 42 C -0.125569 43 C -0.040192 44 C -0.010750 45 C -0.105942 46 H 0.076728 47 C -0.087078 48 H 0.067260 49 C -0.013237 50 H 0.048134 51 H 0.046033 52 H 0.048374 53 C -0.025047 54 C -0.093009 55 C -0.038645 56 C -0.058656 57 H 0.129026 58 C -0.094472 59 H 0.061915 60 C -0.047811 61 H 0.038839 62 H 0.039738 63 H 0.043021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.452602 2 O -0.990758 3 C 0.922212 4 O -1.078882 5 C 0.460004 6 O -1.043055 7 C 0.449781 8 O -1.047155 9 C 0.573571 10 O -1.050910 11 C -0.065482 12 C -0.023997 13 C 1.243092 14 C 1.261131 15 C -0.087215 16 C -0.024921 35 O -1.460124 36 C 0.086162 38 C 0.207477 39 C 0.682809 40 O 0.674999 42 C -0.125569 43 C 0.036535 44 C 0.056510 45 C -0.057808 47 C -0.041046 49 C 0.035137 53 C -0.025047 54 C 0.036017 55 C 0.023270 56 C -0.019817 58 C -0.054734 60 C -0.004790 Electronic spatial extent (au): = 12288.2681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0986 Y= -1.0550 Z= 7.5263 Tot= 7.6005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.7265 YY= -177.8384 ZZ= -191.3237 XY= 2.1866 XZ= -12.4782 YZ= 11.5605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2364 YY= 2.1244 ZZ= -11.3608 XY= 2.1866 XZ= -12.4782 YZ= 11.5605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.4833 YYY= 9.1079 ZZZ= 44.1105 XYY= -7.0221 XXY= -18.7373 XXZ= -28.8285 XZZ= -15.6154 YZZ= 18.7615 YYZ= -3.6814 XYZ= 20.8951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7828.9141 YYYY= -4189.1727 ZZZZ= -3577.3249 XXXY= 66.9368 XXXZ= -289.7690 YYYX= -1.5325 YYYZ= 154.9001 ZZZX= -37.4608 ZZZY= 105.6611 XXYY= -2014.8196 XXZZ= -1838.8290 YYZZ= -1334.1488 XXYZ= 107.9165 YYXZ= -69.1889 ZZXY= 63.2322 N-N= 3.842461834255D+03 E-N=-1.127259764790D+04 KE= 1.529553455125D+03 Exact polarizability: 512.668 13.538 408.759 -47.745 -6.382 433.510 Approx polarizability: 386.893 8.315 346.341 -16.414 -9.555 377.243 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -473.9331 -0.0006 -0.0005 0.0002 3.0315 5.5870 Low frequencies --- 8.7835 30.6247 38.1304 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 200.7142641 188.5019811 201.2503848 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 -- -473.9329 30.6089 38.1103 Red. masses -- 13.5147 5.2265 3.9819 Frc consts -- 1.7885 0.0029 0.0034 IR Inten -- 1902.7154 0.1758 0.8452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.08 -0.06 0.07 -0.02 2 8 0.01 0.00 0.00 0.03 0.02 -0.10 -0.03 0.06 -0.04 3 6 0.01 -0.04 -0.03 0.01 0.01 -0.05 -0.03 0.02 0.02 4 8 0.01 -0.01 0.00 0.04 0.03 -0.05 0.02 -0.01 0.01 5 6 0.05 -0.02 -0.04 0.00 0.03 0.03 -0.01 -0.02 -0.01 6 8 -0.02 -0.01 0.00 -0.04 0.03 0.07 0.00 0.00 -0.05 7 6 0.03 -0.02 -0.01 0.01 0.05 0.04 -0.03 -0.03 0.04 8 8 -0.02 0.00 0.01 -0.04 0.03 0.07 -0.03 0.01 0.03 9 6 0.02 -0.01 -0.01 0.03 0.04 -0.01 -0.05 -0.03 0.10 10 8 0.02 0.00 0.02 0.02 0.01 -0.05 -0.07 0.01 0.07 11 6 0.00 0.00 0.00 0.06 0.04 -0.09 -0.02 -0.01 0.06 12 6 0.00 0.00 0.00 0.06 0.04 -0.09 0.07 -0.01 -0.04 13 6 -0.01 -0.01 0.00 0.05 0.03 -0.08 0.01 0.01 0.00 14 6 0.00 -0.01 0.00 -0.06 0.02 0.10 0.00 0.02 -0.03 15 6 -0.01 0.00 0.00 -0.05 0.05 0.17 0.00 -0.03 -0.05 16 6 0.00 0.00 0.00 -0.12 -0.01 0.10 0.00 0.09 -0.04 17 1 -0.01 0.00 -0.02 0.00 -0.04 -0.06 -0.06 0.09 -0.06 18 1 0.01 0.01 0.00 0.01 -0.04 -0.11 -0.11 0.08 0.00 19 1 0.03 0.00 -0.03 0.03 0.05 0.04 0.00 -0.05 -0.03 20 1 0.05 -0.03 0.01 0.04 0.07 0.07 -0.02 -0.08 0.04 21 1 0.01 -0.01 0.00 0.03 0.04 -0.02 -0.07 -0.02 0.15 22 1 0.00 -0.01 0.00 0.06 0.07 -0.02 -0.02 -0.09 0.11 23 1 0.00 0.00 0.00 0.06 0.05 -0.08 0.01 -0.05 0.09 24 1 0.00 -0.01 0.00 0.05 0.03 -0.09 -0.06 0.01 0.08 25 1 0.00 0.00 0.00 0.06 0.03 -0.11 -0.03 0.00 0.04 26 1 0.00 0.00 0.00 0.08 0.09 -0.07 0.10 -0.05 -0.01 27 1 0.00 0.00 0.00 0.10 0.02 -0.13 0.07 0.00 -0.06 28 1 0.01 0.00 0.01 0.02 0.02 -0.08 0.09 0.00 -0.08 29 1 -0.01 0.00 0.00 -0.06 0.05 0.19 0.02 -0.03 -0.10 30 1 -0.01 0.00 0.00 -0.07 0.05 0.19 0.00 -0.02 -0.04 31 1 0.00 0.00 0.00 0.00 0.08 0.17 0.00 -0.08 -0.04 32 1 0.00 0.00 0.00 -0.14 -0.01 0.12 0.02 0.09 -0.09 33 1 0.01 0.01 0.06 -0.12 -0.03 0.06 0.00 0.11 -0.03 34 1 0.01 0.01 0.00 -0.13 -0.01 0.12 0.00 0.11 -0.02 35 8 -0.18 0.20 -0.08 -0.05 -0.02 -0.01 -0.01 0.05 -0.01 36 6 -0.12 0.20 -0.26 -0.02 0.00 -0.01 0.01 0.00 -0.02 37 1 -0.06 0.12 -0.13 -0.05 -0.01 0.00 0.00 0.01 -0.03 38 6 -0.20 0.09 -0.17 -0.01 -0.02 -0.05 0.00 0.01 -0.02 39 6 0.07 -0.07 -0.20 -0.01 0.00 -0.01 -0.01 0.02 -0.01 40 8 0.31 -0.30 0.61 -0.03 -0.01 -0.02 0.01 0.04 -0.02 41 1 -0.13 0.08 -0.14 0.02 -0.01 -0.06 -0.01 0.02 -0.03 42 6 -0.02 0.01 -0.02 -0.02 -0.06 -0.06 0.01 0.01 -0.02 43 6 0.01 0.02 -0.02 -0.04 -0.10 -0.03 0.01 0.01 -0.02 44 6 -0.01 -0.01 -0.01 -0.02 -0.05 -0.11 0.01 0.00 -0.01 45 6 0.02 0.00 0.00 -0.04 -0.14 -0.04 0.01 0.01 -0.02 46 1 -0.01 0.04 -0.04 -0.04 -0.10 0.01 0.01 0.02 -0.03 47 6 0.00 -0.01 0.00 -0.03 -0.09 -0.12 0.01 0.00 0.00 48 1 -0.02 -0.01 -0.01 -0.01 -0.02 -0.14 0.01 0.00 -0.01 49 6 0.02 0.00 -0.01 -0.04 -0.13 -0.08 0.02 0.01 -0.01 50 1 0.02 -0.01 0.00 -0.06 -0.17 -0.01 0.02 0.02 -0.02 51 1 0.00 0.00 0.01 -0.02 -0.09 -0.15 0.02 0.00 0.01 52 1 0.02 0.01 -0.01 -0.05 -0.16 -0.09 0.02 0.01 0.00 53 6 0.00 0.02 -0.02 0.01 0.02 0.04 0.02 -0.02 0.00 54 6 0.01 0.02 0.00 0.00 0.03 0.06 -0.05 0.03 -0.15 55 6 -0.02 0.00 0.01 0.07 0.02 0.07 0.10 -0.10 0.18 56 6 0.00 0.00 0.01 0.03 0.04 0.12 -0.04 -0.01 -0.13 57 1 0.00 0.03 -0.02 -0.05 0.04 0.04 -0.10 0.08 -0.27 58 6 -0.01 -0.01 0.02 0.10 0.03 0.13 0.11 -0.14 0.20 59 1 -0.03 0.01 -0.01 0.08 0.00 0.05 0.16 -0.14 0.31 60 6 -0.01 0.00 0.01 0.09 0.04 0.16 0.04 -0.09 0.04 61 1 0.01 0.00 0.00 0.02 0.06 0.15 -0.10 0.03 -0.25 62 1 -0.01 -0.01 0.02 0.15 0.02 0.15 0.18 -0.21 0.34 63 1 -0.02 -0.01 0.00 0.12 0.05 0.20 0.05 -0.12 0.06 4 5 6 A A A Frequencies -- 47.2617 50.6302 52.7052 Red. masses -- 5.0457 4.8821 4.3169 Frc consts -- 0.0066 0.0074 0.0071 IR Inten -- 0.4187 1.4675 0.1834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.03 -0.05 -0.02 0.00 -0.03 -0.03 2 8 -0.01 -0.04 0.05 -0.03 -0.05 -0.03 0.03 0.02 -0.07 3 6 -0.01 -0.02 0.02 -0.03 -0.05 -0.01 0.02 -0.04 0.02 4 8 -0.02 -0.04 0.02 -0.01 -0.07 -0.01 0.08 -0.03 0.02 5 6 0.01 -0.03 0.02 -0.05 -0.04 -0.04 0.00 -0.05 0.02 6 8 0.01 -0.04 0.04 -0.08 0.00 -0.07 0.00 -0.02 -0.01 7 6 0.00 -0.04 0.03 -0.04 -0.02 0.02 0.01 -0.04 0.05 8 8 -0.03 -0.05 0.05 -0.05 0.05 0.02 0.01 0.00 0.05 9 6 -0.01 -0.03 0.02 -0.02 -0.03 0.06 0.02 -0.05 0.10 10 8 -0.01 -0.02 0.02 -0.03 -0.03 0.03 0.00 -0.04 0.06 11 6 -0.02 -0.05 0.05 -0.02 -0.07 0.01 0.04 -0.02 -0.01 12 6 -0.03 -0.06 0.04 0.01 -0.06 -0.03 0.14 0.01 -0.06 13 6 -0.02 -0.05 0.04 -0.01 -0.06 -0.02 0.07 -0.01 -0.03 14 6 -0.02 -0.05 0.07 -0.08 0.06 -0.05 0.01 0.01 0.00 15 6 0.00 -0.06 0.11 -0.08 0.06 -0.06 0.00 0.00 -0.03 16 6 -0.06 -0.07 0.06 -0.09 0.12 -0.06 0.01 0.06 -0.01 17 1 0.00 0.00 0.02 -0.04 -0.05 -0.02 -0.01 -0.04 -0.02 18 1 0.00 0.00 0.05 -0.04 -0.05 -0.02 -0.04 -0.06 -0.06 19 1 0.02 -0.01 0.03 -0.05 -0.08 -0.05 0.00 -0.08 0.01 20 1 0.01 -0.04 0.05 -0.03 -0.03 0.02 0.01 -0.06 0.05 21 1 -0.02 -0.04 0.01 -0.02 0.00 0.10 0.01 -0.03 0.15 22 1 -0.02 -0.02 0.02 0.02 -0.07 0.06 0.06 -0.10 0.10 23 1 -0.02 -0.06 0.05 -0.02 -0.09 0.01 0.06 -0.04 0.02 24 1 -0.02 -0.04 0.06 -0.04 -0.06 0.01 0.01 -0.02 0.01 25 1 -0.02 -0.05 0.06 -0.03 -0.07 0.01 0.03 0.00 -0.03 26 1 -0.04 -0.10 0.03 0.02 -0.09 -0.02 0.18 0.05 -0.01 27 1 -0.05 -0.05 0.07 -0.01 -0.05 -0.03 0.16 0.01 -0.12 28 1 0.00 -0.05 0.03 0.04 -0.05 -0.04 0.12 0.00 -0.06 29 1 0.01 -0.06 0.12 -0.10 0.06 -0.11 0.00 0.00 -0.07 30 1 -0.02 -0.08 0.13 -0.08 0.10 -0.04 0.01 0.02 -0.02 31 1 0.03 -0.06 0.11 -0.07 0.01 -0.05 0.00 -0.04 -0.02 32 1 -0.05 -0.07 0.07 -0.12 0.13 -0.12 0.00 0.07 -0.06 33 1 -0.07 -0.06 0.03 -0.08 0.11 -0.05 0.02 0.06 0.01 34 1 -0.08 -0.08 0.08 -0.08 0.18 -0.03 0.02 0.10 0.00 35 8 -0.02 -0.01 0.01 -0.06 -0.02 -0.03 0.02 -0.05 0.03 36 6 0.04 -0.01 -0.03 0.00 0.03 -0.07 0.00 -0.01 0.05 37 1 0.03 0.00 -0.04 -0.01 0.04 -0.10 -0.01 0.00 0.03 38 6 0.04 -0.01 -0.03 0.02 0.01 -0.02 0.02 -0.02 0.07 39 6 0.00 -0.02 0.01 -0.05 -0.03 -0.03 0.01 -0.04 0.03 40 8 0.01 -0.01 -0.01 -0.05 -0.03 -0.05 0.01 -0.04 0.04 41 1 0.04 -0.01 -0.02 0.03 -0.01 0.02 0.05 -0.04 0.10 42 6 0.03 0.03 -0.05 0.04 0.03 0.00 -0.01 -0.01 0.04 43 6 0.06 0.01 -0.03 0.05 0.08 -0.04 -0.13 0.10 -0.06 44 6 -0.05 0.13 -0.11 0.06 0.00 0.07 0.06 -0.09 0.07 45 6 0.01 0.12 -0.10 0.08 0.09 -0.01 -0.19 0.14 -0.14 46 1 0.12 -0.08 0.03 0.04 0.11 -0.10 -0.19 0.19 -0.10 47 6 -0.10 0.24 -0.18 0.09 0.01 0.11 0.00 -0.07 -0.01 48 1 -0.07 0.14 -0.12 0.05 -0.04 0.11 0.15 -0.18 0.14 49 6 -0.07 0.24 -0.18 0.10 0.06 0.07 -0.12 0.05 -0.11 50 1 0.03 0.11 -0.09 0.09 0.13 -0.04 -0.29 0.23 -0.22 51 1 -0.16 0.33 -0.24 0.10 -0.02 0.17 0.05 -0.13 0.01 52 1 -0.12 0.33 -0.24 0.12 0.06 0.09 -0.17 0.08 -0.18 53 6 0.05 0.00 -0.03 0.02 0.02 -0.04 0.00 0.01 0.03 54 6 0.05 0.00 -0.01 0.08 -0.01 0.09 -0.02 0.03 0.03 55 6 0.05 0.00 -0.03 0.01 0.05 -0.08 -0.01 0.04 -0.01 56 6 0.05 0.00 0.00 0.14 -0.04 0.19 -0.05 0.06 -0.01 57 1 0.04 0.00 -0.01 0.08 -0.03 0.11 -0.02 0.02 0.05 58 6 0.06 0.00 -0.01 0.07 0.03 0.01 -0.03 0.07 -0.05 59 1 0.05 0.00 -0.04 -0.04 0.08 -0.19 0.00 0.03 -0.01 60 6 0.06 0.00 0.00 0.14 -0.02 0.15 -0.05 0.09 -0.05 61 1 0.06 0.00 0.01 0.18 -0.07 0.29 -0.06 0.08 -0.02 62 1 0.07 0.01 -0.01 0.06 0.05 -0.03 -0.04 0.09 -0.08 63 1 0.07 0.01 0.02 0.18 -0.03 0.23 -0.07 0.12 -0.09 7 8 9 A A A Frequencies -- 58.6994 67.6631 81.2199 Red. masses -- 4.1845 4.8748 4.1944 Frc consts -- 0.0085 0.0131 0.0163 IR Inten -- 0.2605 5.6482 5.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.06 0.04 -0.11 0.04 -0.06 -0.03 0.01 2 8 0.00 -0.05 0.09 0.01 -0.15 0.06 0.00 -0.07 -0.02 3 6 -0.01 0.04 0.01 0.01 -0.06 0.00 -0.05 0.00 0.05 4 8 -0.06 0.04 0.02 -0.05 -0.04 0.01 -0.03 0.06 0.05 5 6 0.00 0.03 0.01 -0.05 0.00 0.00 -0.06 -0.02 0.05 6 8 0.01 0.01 0.04 -0.10 0.02 0.01 -0.05 -0.01 0.02 7 6 0.00 0.03 -0.01 0.00 0.05 -0.04 -0.06 -0.02 0.04 8 8 -0.01 -0.01 0.00 0.02 0.06 -0.05 -0.03 0.01 0.03 9 6 -0.01 0.04 -0.05 0.04 0.03 -0.06 -0.05 -0.02 0.07 10 8 0.00 0.03 -0.02 0.06 -0.04 -0.05 -0.07 -0.02 0.04 11 6 0.00 0.03 0.00 0.04 -0.05 -0.05 0.07 0.09 -0.17 12 6 -0.11 0.01 0.08 -0.10 -0.05 0.07 -0.01 0.15 0.01 13 6 -0.04 0.01 0.05 -0.02 -0.07 0.02 0.01 0.06 -0.03 14 6 -0.01 -0.02 0.05 -0.06 0.06 -0.02 0.00 0.01 -0.03 15 6 0.00 -0.01 0.10 -0.10 0.15 -0.03 -0.03 -0.01 -0.14 16 6 -0.04 -0.06 0.05 -0.05 0.02 -0.01 0.09 0.07 -0.03 17 1 0.00 0.04 0.03 0.02 -0.12 0.04 -0.10 -0.04 -0.02 18 1 0.04 0.06 0.10 0.09 -0.10 0.05 -0.06 -0.02 0.02 19 1 0.01 0.06 0.02 -0.09 0.01 0.01 -0.09 -0.04 0.05 20 1 0.00 0.05 0.00 -0.02 0.10 -0.05 -0.08 -0.03 0.02 21 1 -0.01 0.02 -0.10 0.08 0.04 -0.10 -0.06 -0.01 0.09 22 1 -0.04 0.08 -0.06 0.04 0.06 -0.07 -0.03 -0.04 0.07 23 1 -0.02 0.07 -0.03 0.01 0.02 -0.08 0.06 0.20 -0.18 24 1 0.04 0.02 -0.02 0.09 -0.06 -0.08 0.09 0.03 -0.19 25 1 0.01 0.01 0.01 0.06 -0.07 -0.05 0.10 0.08 -0.22 26 1 -0.15 0.03 0.05 -0.15 -0.04 0.02 -0.01 0.29 0.02 27 1 -0.12 0.01 0.12 -0.12 -0.05 0.10 0.04 0.13 -0.07 28 1 -0.11 0.01 0.12 -0.09 -0.05 0.12 -0.08 0.11 0.11 29 1 0.01 -0.01 0.13 -0.16 0.15 -0.01 -0.02 -0.01 -0.18 30 1 -0.01 -0.03 0.10 -0.06 0.19 -0.06 0.01 0.00 -0.18 31 1 0.03 0.03 0.09 -0.10 0.19 -0.04 -0.10 -0.05 -0.14 32 1 -0.04 -0.07 0.09 -0.12 0.02 0.01 0.11 0.07 -0.06 33 1 -0.05 -0.07 0.02 -0.02 -0.05 0.00 0.10 0.09 0.04 34 1 -0.06 -0.09 0.05 -0.01 0.06 -0.03 0.11 0.07 -0.05 35 8 -0.02 0.05 0.00 -0.02 -0.10 0.02 -0.04 -0.02 0.08 36 6 0.03 0.04 -0.04 0.06 0.01 0.05 0.08 0.02 0.04 37 1 0.05 0.06 -0.06 0.04 0.02 0.03 0.10 0.02 0.05 38 6 0.03 0.05 -0.02 0.05 0.01 0.03 0.06 0.04 0.01 39 6 0.00 0.04 0.00 -0.03 -0.06 0.02 -0.05 -0.01 0.08 40 8 0.00 0.05 -0.02 -0.03 -0.08 0.06 -0.02 0.00 0.09 41 1 0.04 0.04 -0.01 0.07 0.01 0.04 0.06 0.05 0.00 42 6 0.02 0.04 -0.04 0.04 0.01 0.02 0.04 0.01 0.00 43 6 -0.09 0.12 -0.11 0.02 0.01 0.02 0.03 -0.04 0.04 44 6 0.11 -0.09 0.03 0.05 0.01 0.01 0.04 0.03 -0.07 45 6 -0.10 0.08 -0.13 0.01 0.01 0.00 0.01 -0.06 0.01 46 1 -0.18 0.24 -0.18 0.02 0.01 0.03 0.04 -0.06 0.09 47 6 0.10 -0.14 0.02 0.04 0.00 -0.01 0.01 0.02 -0.11 48 1 0.20 -0.16 0.09 0.06 0.01 0.01 0.05 0.08 -0.11 49 6 0.00 -0.05 -0.06 0.02 0.00 -0.01 -0.01 -0.03 -0.07 50 1 -0.19 0.16 -0.20 0.00 0.01 0.00 -0.01 -0.10 0.04 51 1 0.18 -0.25 0.07 0.04 -0.01 -0.02 0.00 0.04 -0.17 52 1 -0.01 -0.09 -0.07 0.01 -0.01 -0.02 -0.03 -0.05 -0.09 53 6 0.03 0.00 -0.04 0.05 0.03 0.03 0.05 0.00 0.01 54 6 0.07 -0.03 -0.06 -0.03 0.09 -0.08 0.10 -0.04 0.01 55 6 0.00 -0.03 -0.01 0.11 0.00 0.11 -0.01 0.00 -0.02 56 6 0.08 -0.10 -0.04 -0.06 0.13 -0.15 0.09 -0.08 -0.01 57 1 0.09 -0.02 -0.07 -0.06 0.10 -0.12 0.14 -0.03 0.03 58 6 0.01 -0.09 0.01 0.08 0.04 0.06 -0.03 -0.04 -0.04 59 1 -0.03 -0.01 0.00 0.18 -0.05 0.22 -0.04 0.02 -0.03 60 6 0.05 -0.12 0.00 -0.01 0.10 -0.08 0.03 -0.08 -0.03 61 1 0.11 -0.12 -0.04 -0.13 0.18 -0.25 0.13 -0.11 0.00 62 1 -0.02 -0.11 0.04 0.13 0.01 0.12 -0.08 -0.04 -0.07 63 1 0.06 -0.17 0.02 -0.04 0.14 -0.13 0.01 -0.11 -0.05 10 11 12 A A A Frequencies -- 85.9507 100.1622 111.8715 Red. masses -- 4.3872 3.9910 4.2223 Frc consts -- 0.0191 0.0236 0.0311 IR Inten -- 1.5827 3.1058 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.03 -0.02 -0.01 0.02 -0.02 0.04 2 8 0.06 -0.19 -0.02 -0.05 0.14 -0.04 0.01 -0.02 0.05 3 6 -0.04 0.04 0.03 -0.01 -0.01 0.03 0.01 0.00 0.02 4 8 -0.02 0.04 0.03 0.02 -0.01 0.02 -0.02 0.04 0.02 5 6 -0.03 0.02 0.02 -0.06 0.03 0.07 0.01 0.01 0.04 6 8 0.00 -0.02 0.04 -0.08 0.00 0.13 0.00 0.01 0.05 7 6 -0.05 0.00 -0.04 -0.03 0.05 -0.05 0.01 0.01 0.05 8 8 0.00 -0.05 -0.06 0.10 0.01 -0.10 -0.01 0.01 0.06 9 6 -0.07 0.01 -0.02 -0.02 0.03 -0.02 0.02 0.01 0.01 10 8 -0.04 0.04 0.04 0.01 0.02 0.03 0.01 -0.01 -0.01 11 6 0.27 -0.01 0.00 -0.09 -0.01 0.13 0.00 0.07 -0.11 12 6 0.09 -0.13 -0.01 0.10 -0.01 -0.05 -0.09 0.12 0.05 13 6 0.10 -0.08 0.00 -0.01 0.03 0.01 -0.02 0.06 0.01 14 6 0.03 -0.06 -0.02 0.02 0.00 0.00 0.03 0.01 0.02 15 6 0.02 -0.06 -0.05 -0.06 0.14 -0.08 0.02 -0.03 -0.05 16 6 0.08 -0.12 0.01 0.12 -0.16 0.05 0.09 0.05 0.02 17 1 -0.13 0.05 -0.14 0.00 -0.06 0.08 0.02 -0.02 0.04 18 1 -0.03 0.10 0.11 -0.05 -0.09 -0.10 0.04 -0.02 0.03 19 1 -0.04 0.06 0.03 -0.08 0.10 0.09 0.02 0.01 0.04 20 1 -0.08 0.00 -0.07 -0.11 0.08 -0.12 0.02 0.02 0.06 21 1 -0.06 0.00 -0.03 0.01 0.05 -0.03 0.02 0.00 0.00 22 1 -0.12 -0.01 -0.01 -0.06 0.01 -0.01 0.03 0.04 0.00 23 1 0.33 0.10 0.05 -0.06 -0.11 0.17 -0.04 0.14 -0.16 24 1 0.24 0.01 0.02 -0.15 0.01 0.16 0.07 0.03 -0.16 25 1 0.37 -0.10 -0.08 -0.13 0.03 0.13 0.00 0.07 -0.10 26 1 0.10 -0.07 0.00 0.16 -0.06 0.00 -0.11 0.21 0.03 27 1 0.15 -0.19 -0.02 0.09 0.01 -0.08 -0.05 0.09 0.03 28 1 0.02 -0.17 -0.01 0.12 0.01 -0.13 -0.14 0.08 0.12 29 1 0.04 -0.07 -0.01 -0.14 0.14 0.02 0.04 -0.03 -0.08 30 1 0.03 -0.10 -0.10 0.03 0.14 -0.20 0.04 -0.03 -0.07 31 1 -0.03 -0.03 -0.07 -0.15 0.25 -0.12 -0.02 -0.05 -0.05 32 1 0.14 -0.13 0.06 0.11 -0.18 0.17 0.13 0.06 -0.01 33 1 0.07 -0.09 0.01 0.15 -0.22 0.08 0.09 0.09 0.06 34 1 0.07 -0.19 -0.04 0.18 -0.22 -0.06 0.10 0.04 0.01 35 8 -0.06 0.07 0.01 -0.07 -0.03 0.06 -0.02 0.04 0.02 36 6 -0.05 0.04 -0.04 0.02 -0.04 -0.02 -0.06 -0.14 -0.08 37 1 -0.06 0.04 -0.05 0.03 -0.05 0.01 -0.06 -0.16 -0.05 38 6 -0.04 0.03 -0.03 0.00 -0.02 -0.04 -0.05 -0.15 -0.08 39 6 -0.05 0.04 0.02 -0.05 -0.01 0.05 0.00 0.00 0.02 40 8 -0.04 0.05 -0.03 -0.05 -0.02 0.04 -0.02 -0.03 -0.03 41 1 -0.04 0.03 -0.03 -0.01 -0.02 -0.05 -0.08 -0.14 -0.09 42 6 -0.03 0.03 -0.02 0.01 -0.02 -0.03 -0.02 -0.11 -0.05 43 6 -0.02 0.03 -0.02 0.02 0.00 -0.04 0.04 -0.04 -0.10 44 6 -0.02 0.01 0.01 0.01 -0.02 -0.01 -0.05 -0.09 0.05 45 6 0.00 0.02 0.01 0.02 0.02 -0.04 0.06 0.07 -0.08 46 1 -0.03 0.04 -0.03 0.01 0.01 -0.06 0.06 -0.05 -0.17 47 6 -0.01 0.00 0.03 0.02 -0.01 0.00 -0.02 0.01 0.09 48 1 -0.03 0.01 0.01 0.01 -0.03 0.00 -0.10 -0.16 0.11 49 6 0.00 0.00 0.03 0.02 0.01 -0.02 0.03 0.09 0.01 50 1 0.01 0.02 0.00 0.02 0.03 -0.06 0.11 0.14 -0.14 51 1 0.00 -0.01 0.05 0.02 -0.01 0.01 -0.05 0.02 0.17 52 1 0.02 -0.01 0.05 0.02 0.03 -0.02 0.05 0.18 0.03 53 6 -0.04 0.05 -0.03 0.01 -0.03 -0.03 -0.04 -0.09 -0.06 54 6 -0.05 0.05 -0.01 0.01 -0.02 -0.01 -0.11 -0.03 -0.02 55 6 -0.01 0.04 0.00 0.02 -0.02 -0.03 0.06 -0.06 -0.06 56 6 -0.02 0.05 0.03 0.02 -0.02 0.01 -0.08 0.05 0.03 57 1 -0.08 0.06 -0.04 0.01 -0.03 -0.01 -0.18 -0.06 -0.01 58 6 0.02 0.04 0.04 0.04 -0.01 -0.02 0.10 0.02 0.00 59 1 0.00 0.04 -0.01 0.02 -0.02 -0.05 0.11 -0.10 -0.08 60 6 0.01 0.05 0.06 0.04 -0.01 0.01 0.03 0.07 0.04 61 1 -0.03 0.06 0.04 0.02 -0.02 0.02 -0.13 0.10 0.06 62 1 0.04 0.04 0.06 0.04 -0.01 -0.02 0.19 0.04 0.01 63 1 0.03 0.05 0.09 0.05 -0.01 0.02 0.06 0.13 0.08 13 14 15 A A A Frequencies -- 130.1246 142.6914 152.7946 Red. masses -- 4.0261 4.5915 4.6292 Frc consts -- 0.0402 0.0551 0.0637 IR Inten -- 4.1278 7.6560 13.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.04 -0.04 0.02 -0.05 0.09 -0.02 2 8 -0.01 0.00 -0.02 0.03 -0.04 0.03 -0.03 0.01 -0.02 3 6 0.01 0.00 -0.08 0.04 -0.06 0.02 -0.04 0.06 -0.03 4 8 -0.03 -0.02 -0.08 0.06 -0.09 0.02 -0.06 0.08 -0.03 5 6 0.03 0.05 0.05 0.04 -0.04 0.02 0.01 0.00 -0.01 6 8 -0.04 0.03 0.15 0.01 -0.04 0.04 0.01 0.01 -0.04 7 6 0.02 0.05 0.09 0.05 -0.04 0.03 0.00 0.00 -0.02 8 8 -0.08 0.01 0.14 0.12 0.00 0.00 0.04 0.02 -0.03 9 6 0.03 0.06 -0.04 0.06 -0.06 0.11 -0.04 0.02 -0.02 10 8 0.02 0.00 -0.10 0.04 -0.03 0.07 -0.05 0.03 -0.04 11 6 -0.03 -0.06 0.05 -0.08 -0.03 -0.10 0.07 0.05 0.04 12 6 -0.06 -0.13 -0.03 -0.03 0.10 0.05 -0.04 -0.07 -0.02 13 6 -0.03 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 14 6 0.03 0.01 0.06 0.05 0.00 0.01 0.00 0.02 -0.02 15 6 0.01 -0.11 -0.12 0.01 0.10 -0.01 -0.01 0.08 0.02 16 6 0.20 0.12 0.06 0.06 -0.06 0.03 -0.04 0.00 -0.02 17 1 0.03 0.00 -0.03 0.05 -0.03 0.02 -0.06 0.12 -0.09 18 1 0.04 0.00 -0.04 0.03 -0.04 0.03 -0.07 0.13 0.04 19 1 0.09 0.09 0.05 0.07 -0.04 0.02 0.01 -0.03 -0.02 20 1 0.08 0.08 0.15 0.02 -0.06 0.00 -0.02 -0.01 -0.03 21 1 0.02 0.02 -0.09 0.05 -0.01 0.18 -0.06 -0.01 -0.02 22 1 0.07 0.16 -0.07 0.10 -0.13 0.12 -0.03 0.03 -0.02 23 1 -0.02 -0.10 0.06 -0.17 -0.05 -0.19 0.13 0.09 0.10 24 1 -0.04 -0.02 0.06 0.02 -0.07 -0.16 0.01 0.07 0.07 25 1 -0.03 -0.06 0.07 -0.14 0.00 -0.02 0.12 0.00 -0.02 26 1 -0.10 -0.26 -0.08 -0.03 0.20 0.05 -0.07 -0.15 -0.05 27 1 -0.13 -0.10 0.09 -0.01 0.11 -0.02 -0.06 -0.09 0.06 28 1 0.02 -0.08 -0.10 -0.05 0.07 0.15 -0.03 -0.06 -0.09 29 1 0.10 -0.11 -0.16 -0.07 0.10 0.01 -0.05 0.08 0.03 30 1 0.05 -0.14 -0.19 0.05 0.14 -0.03 0.00 0.10 0.03 31 1 -0.11 -0.15 -0.12 0.00 0.13 -0.02 0.03 0.09 0.02 32 1 0.33 0.12 0.00 0.03 -0.06 0.07 -0.11 0.01 -0.02 33 1 0.19 0.23 0.17 0.07 -0.09 0.02 -0.03 -0.05 -0.04 34 1 0.21 0.07 0.02 0.08 -0.06 0.00 -0.03 0.05 -0.01 35 8 -0.03 -0.06 -0.03 -0.05 0.04 -0.04 0.04 -0.02 0.01 36 6 -0.01 0.05 -0.01 -0.11 0.13 -0.11 -0.05 0.01 -0.04 37 1 -0.03 0.06 -0.04 -0.17 0.19 -0.20 -0.08 0.03 -0.08 38 6 0.02 0.02 0.03 0.01 0.04 0.04 0.11 -0.13 0.14 39 6 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.01 0.02 0.00 40 8 -0.02 -0.01 -0.02 -0.03 -0.02 -0.14 0.04 0.02 0.08 41 1 0.04 0.01 0.05 0.09 -0.01 0.12 0.16 -0.15 0.18 42 6 0.01 0.01 0.02 0.01 0.02 0.03 0.12 -0.15 0.14 43 6 -0.01 0.01 0.03 -0.01 -0.01 0.05 0.09 -0.13 0.12 44 6 0.03 0.00 0.00 0.01 0.02 -0.01 0.11 -0.13 0.10 45 6 -0.03 0.00 0.01 -0.03 -0.03 0.03 0.00 -0.01 0.00 46 1 -0.01 0.01 0.05 0.00 -0.02 0.08 0.14 -0.19 0.19 47 6 0.01 -0.01 -0.02 -0.01 0.01 -0.04 0.01 0.00 -0.03 48 1 0.05 0.01 0.00 0.03 0.04 -0.02 0.16 -0.17 0.14 49 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 -0.06 0.08 -0.11 50 1 -0.05 -0.01 0.01 -0.04 -0.06 0.06 -0.04 0.02 -0.03 51 1 0.02 -0.01 -0.04 -0.01 0.02 -0.08 -0.02 0.05 -0.09 52 1 -0.03 -0.01 -0.04 -0.05 -0.02 -0.04 -0.15 0.20 -0.23 53 6 -0.01 0.04 -0.02 -0.10 0.11 -0.10 -0.06 0.02 -0.07 54 6 0.00 0.02 -0.02 -0.07 0.09 -0.11 -0.05 0.02 -0.07 55 6 -0.03 0.03 0.00 -0.10 0.08 -0.04 -0.05 0.02 -0.06 56 6 0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.02 0.01 57 1 0.02 0.04 -0.04 -0.06 0.12 -0.16 -0.07 0.03 -0.09 58 6 -0.02 -0.01 0.01 -0.05 -0.01 0.06 -0.01 -0.01 0.01 59 1 -0.04 0.04 0.00 -0.14 0.10 -0.05 -0.07 0.03 -0.10 60 6 0.00 -0.02 0.01 0.01 -0.06 0.09 0.03 -0.04 0.06 61 1 0.03 -0.02 -0.01 0.02 -0.03 -0.02 0.01 -0.03 0.04 62 1 -0.03 -0.02 0.03 -0.04 -0.05 0.13 0.01 -0.03 0.03 63 1 0.01 -0.05 0.03 0.06 -0.13 0.18 0.07 -0.07 0.14 16 17 18 A A A Frequencies -- 167.8962 199.5987 206.1581 Red. masses -- 3.8159 5.1429 1.4831 Frc consts -- 0.0634 0.1207 0.0371 IR Inten -- 1.7470 0.4861 0.6437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.06 -0.02 0.04 -0.01 -0.01 0.03 0.00 2 8 -0.03 -0.07 -0.04 -0.01 0.00 0.00 0.00 -0.05 0.01 3 6 -0.05 0.04 -0.07 -0.01 0.01 -0.01 -0.01 0.02 -0.01 4 8 -0.04 -0.03 -0.07 -0.01 0.01 -0.01 0.00 -0.05 -0.01 5 6 0.06 -0.02 0.01 0.01 0.00 0.01 0.00 0.03 -0.02 6 8 0.01 -0.02 0.05 0.02 0.00 0.00 -0.01 0.02 0.01 7 6 0.04 -0.04 0.06 0.00 0.00 0.01 -0.01 0.02 -0.01 8 8 0.12 0.02 0.01 0.02 0.01 0.00 -0.03 0.01 -0.01 9 6 -0.03 -0.04 0.15 -0.01 0.00 0.02 -0.02 0.03 -0.02 10 8 -0.10 0.03 0.02 -0.02 0.00 -0.01 0.00 0.04 0.02 11 6 -0.01 -0.03 -0.09 -0.01 0.00 0.00 -0.06 -0.06 -0.02 12 6 -0.12 -0.07 -0.02 -0.01 -0.01 -0.01 0.04 0.02 -0.01 13 6 -0.04 -0.05 -0.05 -0.01 0.00 0.00 -0.01 -0.04 0.00 14 6 0.05 0.02 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 15 6 -0.01 0.16 0.02 0.02 0.01 0.02 -0.01 -0.01 0.00 16 6 0.06 -0.04 0.05 0.00 0.01 0.00 0.01 -0.01 0.01 17 1 -0.08 0.19 -0.19 -0.02 0.06 -0.04 -0.03 0.06 -0.06 18 1 -0.09 0.21 0.07 -0.03 0.06 0.03 -0.01 0.08 0.05 19 1 0.12 -0.01 0.00 0.00 0.00 0.01 0.02 0.04 -0.02 20 1 0.01 -0.12 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 21 1 -0.10 -0.01 0.29 -0.02 0.00 0.03 -0.01 0.02 -0.04 22 1 0.08 -0.14 0.17 0.01 -0.01 0.02 -0.05 0.04 -0.02 23 1 -0.02 0.00 -0.10 -0.04 -0.01 -0.03 -0.29 -0.18 -0.24 24 1 0.02 -0.03 -0.10 0.04 0.02 -0.01 0.19 0.02 -0.12 25 1 0.01 -0.05 -0.08 -0.01 -0.01 0.05 -0.16 -0.05 0.29 26 1 -0.21 -0.20 -0.11 0.01 0.09 0.02 0.17 0.43 0.13 27 1 -0.22 -0.02 0.13 0.06 -0.07 -0.06 0.31 -0.16 -0.31 28 1 -0.01 -0.01 -0.05 -0.11 -0.06 0.02 -0.27 -0.15 0.13 29 1 -0.11 0.16 0.05 0.02 0.01 0.03 0.02 -0.02 0.03 30 1 0.05 0.22 -0.02 0.01 0.01 0.03 -0.01 -0.06 -0.03 31 1 -0.01 0.20 0.00 0.03 0.02 0.02 -0.03 0.02 -0.01 32 1 -0.02 -0.04 0.09 -0.04 0.02 -0.01 0.06 -0.02 0.04 33 1 0.09 -0.12 0.06 0.01 -0.02 0.00 -0.01 0.03 0.01 34 1 0.11 -0.01 0.01 0.02 0.05 0.01 -0.01 -0.06 -0.01 35 8 0.03 -0.02 -0.05 0.04 -0.06 0.02 0.01 0.03 -0.02 36 6 0.03 -0.04 0.05 0.05 -0.07 -0.06 0.01 -0.01 0.01 37 1 0.06 -0.06 0.09 0.15 -0.05 -0.06 0.01 -0.01 0.00 38 6 -0.03 0.01 -0.03 -0.03 0.02 0.07 0.01 -0.01 0.02 39 6 0.02 0.02 -0.06 0.01 0.00 0.01 0.00 0.03 -0.03 40 8 0.09 0.07 0.00 0.02 -0.02 0.06 0.02 0.03 0.01 41 1 -0.06 0.04 -0.08 -0.11 -0.02 0.12 0.01 -0.01 0.01 42 6 -0.02 0.01 -0.03 -0.07 0.10 0.08 0.02 -0.02 0.02 43 6 -0.01 0.01 -0.03 -0.15 0.07 0.10 0.02 -0.02 0.02 44 6 -0.03 0.00 -0.01 -0.07 0.10 0.03 0.02 -0.02 0.02 45 6 0.00 0.02 -0.01 -0.15 -0.04 0.12 0.00 0.00 0.00 46 1 -0.02 0.02 -0.05 -0.19 0.13 0.12 0.02 -0.03 0.04 47 6 -0.01 0.00 0.02 -0.08 0.01 0.02 0.00 0.00 0.00 48 1 -0.04 0.00 0.00 -0.05 0.14 0.00 0.03 -0.03 0.03 49 6 0.01 0.00 0.02 -0.11 -0.08 0.10 -0.01 0.02 -0.01 50 1 0.02 0.02 -0.02 -0.18 -0.08 0.16 -0.01 0.01 0.00 51 1 0.00 -0.01 0.04 -0.05 -0.01 -0.04 0.00 0.01 -0.01 52 1 0.02 0.00 0.04 -0.10 -0.18 0.12 -0.03 0.04 -0.04 53 6 0.04 -0.04 0.07 0.02 -0.08 -0.16 0.01 -0.01 0.02 54 6 0.03 -0.04 0.08 -0.02 -0.04 -0.14 0.01 -0.01 0.02 55 6 0.03 -0.03 0.04 0.11 -0.04 -0.20 0.02 -0.01 0.01 56 6 0.00 0.00 0.02 0.05 0.02 -0.04 0.00 0.00 0.00 57 1 0.03 -0.05 0.09 -0.08 -0.05 -0.14 0.01 -0.02 0.03 58 6 -0.01 0.01 -0.02 0.20 0.01 -0.09 0.00 0.00 -0.01 59 1 0.04 -0.04 0.05 0.13 -0.06 -0.27 0.02 -0.02 0.02 60 6 -0.03 0.03 -0.04 0.18 0.03 0.01 -0.01 0.01 -0.02 61 1 -0.01 0.00 0.02 0.00 0.06 0.02 0.00 0.00 0.00 62 1 -0.02 0.03 -0.06 0.27 0.03 -0.08 0.00 0.01 -0.02 63 1 -0.06 0.06 -0.10 0.25 0.05 0.12 -0.02 0.02 -0.04 19 20 21 A A A Frequencies -- 214.7568 225.3116 227.2920 Red. masses -- 1.1165 1.9410 3.7939 Frc consts -- 0.0303 0.0581 0.1155 IR Inten -- 0.4484 1.2502 4.8838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.04 -0.06 -0.03 2 8 0.00 -0.01 -0.01 -0.03 0.02 0.02 -0.04 -0.03 -0.03 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 -0.01 4 8 0.00 -0.01 0.00 -0.07 0.08 0.00 -0.04 0.00 -0.01 5 6 -0.01 0.01 0.01 0.02 -0.05 0.01 -0.02 0.02 0.08 6 8 0.03 0.02 -0.03 0.00 -0.04 0.01 0.13 0.04 -0.05 7 6 -0.01 0.01 0.00 0.03 -0.04 0.04 -0.01 0.04 0.01 8 8 0.00 0.01 -0.01 0.04 -0.02 0.04 0.12 0.03 -0.05 9 6 0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.02 10 8 0.00 0.01 0.01 -0.02 -0.05 -0.08 -0.02 0.01 -0.01 11 6 -0.01 -0.01 -0.01 0.05 0.05 0.08 -0.04 -0.03 -0.01 12 6 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.05 -0.04 13 6 0.00 -0.01 -0.01 -0.03 0.03 0.02 -0.03 -0.03 -0.02 14 6 0.01 0.01 -0.01 0.01 -0.01 0.01 0.12 0.03 -0.02 15 6 0.03 0.01 0.02 -0.02 0.06 -0.01 0.20 -0.03 0.12 16 6 0.01 -0.01 0.00 0.01 0.02 0.01 0.02 0.09 -0.05 17 1 -0.01 -0.02 0.00 0.01 -0.01 0.03 -0.06 -0.10 0.01 18 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 -0.09 -0.07 19 1 -0.02 0.00 0.01 0.03 -0.07 0.00 -0.08 0.01 0.08 20 1 -0.02 0.02 -0.01 0.04 -0.04 0.04 -0.08 0.06 -0.06 21 1 0.00 0.02 0.02 -0.02 -0.07 -0.02 -0.01 0.04 0.03 22 1 0.00 0.00 0.01 0.05 0.01 -0.03 0.01 0.03 0.02 23 1 -0.02 -0.01 -0.02 0.04 0.06 0.08 -0.15 -0.09 -0.12 24 1 -0.01 -0.01 -0.02 0.08 0.12 0.09 0.10 0.02 -0.06 25 1 -0.02 0.00 -0.01 0.09 -0.01 0.13 -0.08 -0.04 0.15 26 1 -0.03 -0.06 -0.02 0.13 0.36 0.12 0.01 0.05 0.00 27 1 -0.05 0.02 0.03 0.31 -0.26 -0.26 0.07 -0.12 -0.10 28 1 0.03 0.02 -0.02 -0.35 -0.20 0.06 -0.13 -0.10 -0.03 29 1 -0.10 0.03 -0.28 -0.20 0.08 -0.24 0.36 -0.04 0.29 30 1 -0.01 0.27 0.24 0.00 0.32 0.13 0.10 -0.24 0.12 31 1 0.20 -0.26 0.12 0.08 -0.13 0.06 0.24 0.09 0.09 32 1 0.46 -0.05 0.13 0.01 0.02 -0.02 -0.19 0.12 -0.16 33 1 -0.16 0.36 -0.13 0.01 0.03 0.01 0.06 -0.05 -0.06 34 1 -0.24 -0.41 0.00 0.01 0.04 0.02 0.07 0.30 0.04 35 8 -0.03 -0.01 0.01 0.03 -0.04 0.00 -0.12 -0.10 0.08 36 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.02 37 1 0.01 -0.01 0.01 -0.03 0.03 -0.03 0.01 -0.01 0.04 38 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 39 6 -0.01 0.01 0.01 0.02 -0.04 0.01 -0.05 0.00 0.08 40 8 -0.02 0.00 0.01 0.03 -0.02 -0.02 -0.08 -0.03 0.07 41 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.03 -0.06 42 6 0.00 0.00 0.01 -0.02 0.02 -0.04 -0.01 0.00 -0.04 43 6 0.00 0.00 0.01 -0.01 0.02 -0.04 0.01 0.01 -0.04 44 6 0.00 0.00 0.01 -0.02 0.02 -0.03 -0.01 0.00 -0.02 45 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.03 46 1 0.00 0.00 0.01 -0.01 0.03 -0.05 0.01 0.01 -0.06 47 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 48 1 0.01 -0.01 0.01 -0.04 0.03 -0.04 -0.02 0.00 -0.03 49 6 0.00 0.00 0.00 0.03 -0.01 0.02 0.03 0.00 0.00 50 1 -0.01 0.00 0.00 0.03 0.01 -0.01 0.04 0.02 -0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 52 1 -0.01 0.01 -0.01 0.05 -0.03 0.05 0.04 0.00 0.02 53 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.01 54 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 -0.01 55 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.03 0.02 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.03 -0.02 58 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 59 1 0.01 0.00 0.00 -0.03 0.02 0.01 -0.04 0.03 0.00 60 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.03 61 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 62 1 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.03 -0.01 0.03 63 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 -0.04 0.05 22 23 24 A A A Frequencies -- 247.0233 253.8884 256.5451 Red. masses -- 4.8461 1.4812 1.1169 Frc consts -- 0.1742 0.0563 0.0433 IR Inten -- 58.0040 2.2424 2.5202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.01 0.03 0.00 -0.01 0.00 -0.01 0.00 2 8 0.03 -0.04 0.02 0.02 0.07 -0.01 -0.02 0.00 0.01 3 6 0.01 0.01 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 4 8 0.04 -0.03 0.01 0.03 0.04 -0.02 -0.02 0.00 0.00 5 6 -0.01 0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 6 8 -0.02 0.03 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 7 6 -0.03 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 8 8 -0.06 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 9 6 -0.02 0.01 0.00 0.03 -0.03 0.06 0.01 -0.01 0.03 10 8 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 11 6 -0.02 -0.04 -0.02 0.07 0.06 0.02 0.01 0.01 0.02 12 6 0.04 0.03 0.03 -0.06 -0.05 0.01 -0.01 0.00 0.00 13 6 0.03 -0.02 0.01 0.02 0.04 -0.01 -0.02 0.00 0.01 14 6 -0.04 0.01 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.01 15 6 -0.04 -0.01 0.01 -0.02 -0.02 -0.02 0.01 0.01 0.01 16 6 0.00 -0.02 0.02 -0.02 -0.03 -0.01 0.00 0.00 0.00 17 1 -0.01 0.24 -0.16 0.05 -0.03 0.04 0.01 -0.01 0.01 18 1 -0.09 0.24 0.16 0.04 -0.04 -0.06 0.00 -0.01 0.00 19 1 -0.02 0.05 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 -0.02 20 1 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.02 0.01 21 1 0.00 0.03 0.01 0.02 0.02 0.16 0.01 0.02 0.09 22 1 -0.02 -0.01 0.01 0.08 -0.12 0.08 0.06 -0.05 0.04 23 1 -0.09 -0.09 -0.09 -0.26 -0.04 -0.29 0.18 0.09 0.18 24 1 0.03 -0.05 -0.05 0.48 0.25 -0.12 -0.19 -0.05 0.09 25 1 -0.08 0.00 0.05 0.00 -0.03 0.49 0.08 0.01 -0.21 26 1 0.03 -0.04 0.01 -0.14 -0.11 -0.06 0.03 0.15 0.05 27 1 -0.03 0.11 0.04 -0.08 -0.08 0.14 0.09 -0.07 -0.10 28 1 0.14 0.08 0.04 -0.07 -0.05 -0.03 -0.13 -0.06 0.05 29 1 0.01 -0.01 0.08 0.05 -0.03 0.10 0.18 -0.01 0.38 30 1 -0.04 -0.08 -0.04 -0.01 -0.14 -0.12 0.01 -0.32 -0.21 31 1 -0.08 0.06 -0.02 -0.10 0.10 -0.07 -0.15 0.34 -0.10 32 1 0.16 -0.04 0.09 0.07 -0.04 0.04 0.30 -0.03 0.10 33 1 -0.05 0.10 0.00 -0.06 0.05 -0.05 -0.10 0.23 -0.07 34 1 -0.07 -0.18 -0.02 -0.08 -0.13 -0.01 -0.15 -0.26 -0.01 35 8 0.23 -0.21 0.05 -0.02 -0.02 0.00 0.00 -0.01 -0.02 36 6 0.02 -0.02 0.08 0.00 0.00 0.00 -0.01 0.01 -0.01 37 1 0.05 -0.07 0.16 -0.01 0.01 -0.01 -0.02 0.02 -0.03 38 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 39 6 0.04 -0.01 0.03 0.00 -0.01 0.00 0.01 -0.01 -0.02 40 8 0.04 -0.02 0.13 -0.02 -0.03 0.00 0.00 -0.02 -0.01 41 1 0.01 0.02 -0.08 0.01 -0.01 0.01 0.02 -0.02 0.02 42 6 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.03 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.08 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.08 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.09 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.14 -0.07 0.10 0.00 -0.01 0.01 0.00 0.00 0.00 53 6 -0.07 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.09 0.07 -0.09 0.01 0.00 0.00 0.01 0.00 0.01 55 6 -0.12 0.07 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 56 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.11 0.10 -0.14 0.01 0.00 0.00 0.01 -0.01 0.01 58 6 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.15 0.10 -0.11 0.00 0.00 0.01 0.01 -0.01 0.01 60 6 0.01 -0.05 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 61 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.06 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.09 -0.13 0.26 0.00 0.00 -0.01 -0.01 0.01 -0.02 25 26 27 A A A Frequencies -- 278.9241 287.1449 289.4139 Red. masses -- 3.0550 3.6822 2.1795 Frc consts -- 0.1400 0.1789 0.1076 IR Inten -- 23.2791 3.3967 4.2213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.24 0.00 -0.03 0.02 0.01 0.03 -0.08 -0.02 2 8 0.06 0.02 0.05 -0.01 -0.03 0.00 -0.01 0.05 -0.02 3 6 0.05 0.02 -0.04 -0.01 -0.01 0.02 0.01 0.01 -0.02 4 8 0.07 -0.02 -0.03 -0.02 0.02 0.02 0.02 -0.03 -0.03 5 6 -0.02 0.03 0.02 0.01 -0.02 0.02 -0.01 0.05 -0.03 6 8 0.00 0.02 0.01 0.01 -0.01 0.00 -0.01 0.03 0.01 7 6 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.02 0.03 -0.03 8 8 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.02 9 6 0.02 -0.01 0.02 -0.02 0.00 -0.06 0.03 0.01 0.10 10 8 0.00 -0.01 -0.01 -0.01 -0.03 -0.03 0.01 0.06 0.06 11 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.02 0.01 0.00 12 6 -0.02 0.05 0.06 0.05 0.01 -0.01 -0.09 -0.03 0.00 13 6 0.03 0.01 0.02 0.00 0.00 0.01 -0.02 -0.01 -0.02 14 6 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.02 -0.04 -0.03 0.00 0.04 0.01 0.01 -0.06 0.00 16 6 -0.03 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.06 0.01 17 1 0.08 0.42 -0.22 -0.03 0.06 -0.04 0.02 -0.18 0.11 18 1 -0.10 0.39 0.23 -0.06 0.05 0.06 0.11 -0.16 -0.14 19 1 -0.03 0.04 0.02 -0.01 -0.03 0.01 0.01 0.07 -0.03 20 1 -0.04 0.03 -0.04 0.01 -0.01 0.02 -0.02 0.02 -0.03 21 1 0.03 0.05 0.09 -0.03 -0.06 -0.16 0.04 0.11 0.25 22 1 0.07 -0.08 0.03 -0.07 0.11 -0.08 0.09 -0.17 0.13 23 1 0.14 0.03 0.15 -0.13 -0.06 -0.12 0.19 0.11 0.15 24 1 -0.13 -0.03 0.09 0.11 0.03 -0.06 -0.15 -0.03 0.07 25 1 0.05 0.02 -0.12 -0.07 0.01 0.14 0.11 -0.02 -0.22 26 1 -0.03 0.19 0.06 0.05 -0.16 -0.02 -0.09 0.21 0.02 27 1 0.04 0.00 0.01 -0.06 0.10 0.05 0.07 -0.18 -0.07 28 1 -0.10 -0.01 0.16 0.19 0.08 -0.09 -0.31 -0.14 0.10 29 1 0.00 -0.03 -0.17 0.00 0.03 0.11 0.00 -0.05 -0.18 30 1 0.00 0.04 0.05 0.02 -0.02 -0.05 -0.03 0.04 0.11 31 1 0.05 -0.17 0.02 -0.03 0.14 -0.02 0.08 -0.24 0.06 32 1 -0.17 0.00 -0.04 0.10 0.03 -0.02 -0.16 -0.05 0.03 33 1 0.01 -0.13 -0.03 -0.03 0.12 -0.02 0.08 -0.22 0.05 34 1 0.02 0.09 0.00 -0.05 -0.02 0.02 0.11 0.05 -0.04 35 8 -0.14 -0.12 -0.01 -0.03 0.04 0.02 0.05 -0.01 -0.02 36 6 -0.02 0.02 -0.04 -0.03 -0.02 -0.05 0.02 -0.02 0.02 37 1 -0.08 0.07 -0.13 -0.03 0.04 -0.14 0.05 -0.03 0.04 38 6 0.02 -0.01 0.02 0.05 -0.03 0.08 0.01 0.01 0.01 39 6 0.00 -0.02 -0.02 0.01 -0.02 0.02 -0.01 0.03 -0.03 40 8 -0.09 -0.11 -0.02 0.03 -0.01 -0.01 -0.02 0.01 0.04 41 1 0.07 -0.06 0.09 0.08 -0.11 0.20 -0.03 0.01 0.00 42 6 0.00 0.01 0.00 0.07 0.11 0.03 0.03 0.04 0.01 43 6 0.00 0.01 0.00 0.02 0.14 0.00 0.02 0.04 0.01 44 6 0.01 0.01 0.00 0.11 0.11 -0.08 0.06 0.03 -0.02 45 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 46 1 0.00 0.01 0.00 -0.02 0.19 0.01 0.01 0.05 0.02 47 6 0.00 0.00 -0.01 0.09 0.02 -0.12 0.05 0.00 -0.04 48 1 0.01 0.01 -0.01 0.18 0.16 -0.12 0.09 0.05 -0.03 49 6 0.01 -0.01 0.00 0.09 -0.08 -0.04 0.03 -0.02 -0.03 50 1 0.00 -0.01 0.01 -0.05 -0.04 0.05 -0.02 0.00 0.01 51 1 0.00 0.00 -0.01 0.11 0.01 -0.18 0.06 -0.01 -0.06 52 1 0.01 -0.02 0.00 0.11 -0.19 -0.01 0.03 -0.04 -0.03 53 6 0.01 -0.02 0.02 -0.05 -0.13 -0.01 -0.03 -0.04 -0.01 54 6 0.02 -0.03 0.04 -0.13 -0.09 0.06 -0.06 -0.02 0.00 55 6 0.03 -0.03 0.03 -0.02 -0.12 -0.01 -0.03 -0.03 -0.02 56 6 0.01 -0.01 0.02 -0.13 0.01 0.09 -0.06 0.01 0.02 57 1 0.02 -0.03 0.05 -0.20 -0.13 0.09 -0.09 -0.04 0.02 58 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 59 1 0.04 -0.04 0.04 0.01 -0.14 -0.05 -0.02 -0.04 -0.04 60 6 -0.02 0.02 -0.04 -0.08 0.05 0.04 -0.02 0.01 0.04 61 1 0.01 -0.01 0.02 -0.17 0.04 0.12 -0.07 0.02 0.03 62 1 0.00 0.01 -0.03 0.07 0.03 -0.03 0.03 0.00 0.01 63 1 -0.05 0.05 -0.09 -0.08 0.13 0.04 0.00 0.02 0.07 28 29 30 A A A Frequencies -- 310.5648 326.5928 341.4099 Red. masses -- 2.9822 3.9073 3.0080 Frc consts -- 0.1695 0.2456 0.2066 IR Inten -- 4.2105 42.6019 14.8278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 0.02 -0.01 -0.03 -0.05 0.02 -0.01 2 8 -0.03 0.00 -0.01 0.02 0.05 -0.03 -0.02 0.09 -0.05 3 6 -0.02 -0.01 0.03 0.00 0.03 -0.01 -0.02 -0.03 0.03 4 8 -0.03 0.00 0.03 0.06 -0.05 -0.02 0.06 -0.08 0.03 5 6 -0.01 0.05 -0.03 0.02 -0.05 0.06 0.02 -0.02 -0.04 6 8 0.00 0.04 0.00 -0.01 -0.05 0.04 -0.01 -0.04 0.02 7 6 -0.03 0.04 -0.02 0.05 -0.02 0.01 0.00 -0.03 -0.02 8 8 -0.04 0.03 -0.02 0.07 -0.05 0.01 0.01 -0.03 0.00 9 6 -0.03 0.03 0.03 -0.01 0.04 -0.06 -0.11 0.03 -0.10 10 8 -0.02 0.00 0.05 0.06 0.12 0.10 0.01 0.04 0.15 11 6 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.09 0.03 -0.01 12 6 0.00 -0.02 -0.03 -0.08 -0.02 0.02 -0.07 0.00 0.03 13 6 -0.02 0.01 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.03 0.01 0.00 -0.02 0.01 15 6 0.03 -0.01 0.05 -0.04 -0.03 -0.09 0.01 0.05 0.08 16 6 0.06 -0.02 0.02 -0.12 0.04 -0.03 0.07 0.09 0.00 17 1 -0.05 -0.07 0.04 0.01 -0.05 0.02 -0.04 0.02 -0.01 18 1 -0.03 -0.07 -0.04 0.05 -0.05 -0.08 -0.12 -0.01 -0.04 19 1 0.01 0.07 -0.03 -0.02 -0.05 0.06 0.06 0.01 -0.03 20 1 -0.02 0.00 -0.02 0.03 0.02 0.00 0.02 -0.05 -0.01 21 1 -0.01 0.06 0.04 -0.02 -0.08 -0.23 -0.07 -0.13 -0.41 22 1 -0.04 -0.01 0.04 -0.18 0.17 -0.07 -0.38 0.26 -0.13 23 1 -0.03 0.03 -0.05 0.10 0.03 0.07 0.09 0.13 -0.01 24 1 0.04 0.02 -0.04 -0.10 -0.05 0.02 0.14 0.08 -0.02 25 1 0.00 0.00 0.01 0.04 -0.02 -0.14 0.17 -0.06 -0.01 26 1 0.01 -0.10 -0.03 -0.13 0.13 -0.02 -0.14 0.09 -0.02 27 1 -0.03 0.00 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.07 28 1 0.04 0.01 -0.09 -0.22 -0.09 0.11 -0.16 -0.05 0.11 29 1 0.03 -0.01 -0.01 -0.02 -0.03 -0.08 -0.05 0.05 0.17 30 1 -0.02 0.02 0.14 0.03 -0.06 -0.20 -0.01 0.06 0.11 31 1 0.11 -0.08 0.08 -0.17 -0.01 -0.12 0.09 0.14 0.07 32 1 -0.01 -0.02 0.04 -0.04 0.04 -0.08 0.18 0.10 -0.11 33 1 0.11 -0.10 0.10 -0.21 0.16 -0.19 0.06 0.20 0.10 34 1 0.15 0.03 -0.05 -0.28 -0.01 0.12 0.07 0.09 0.01 35 8 0.11 0.02 0.00 -0.12 -0.06 0.04 0.07 -0.06 -0.05 36 6 -0.09 0.05 -0.11 -0.02 0.00 0.00 0.01 0.00 -0.01 37 1 -0.27 0.18 -0.33 -0.06 0.03 -0.04 0.01 0.00 0.00 38 6 0.11 -0.13 0.13 0.08 -0.09 0.10 -0.04 0.05 -0.05 39 6 0.01 0.00 -0.01 -0.01 0.01 0.04 0.00 -0.03 -0.05 40 8 -0.01 -0.08 0.00 0.14 0.14 0.03 -0.06 -0.09 -0.04 41 1 0.32 -0.28 0.36 0.17 -0.13 0.16 -0.07 0.06 -0.07 42 6 -0.03 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.00 43 6 -0.04 0.03 -0.08 -0.04 0.02 -0.07 0.01 -0.01 0.03 44 6 -0.07 0.02 -0.04 -0.07 0.02 -0.04 0.03 0.00 0.02 45 6 0.01 0.00 -0.02 0.01 0.02 -0.02 0.00 -0.01 0.01 46 1 -0.04 0.03 -0.12 -0.05 0.05 -0.12 0.02 -0.02 0.05 47 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 48 1 -0.11 0.02 -0.05 -0.11 0.03 -0.05 0.04 -0.01 0.02 49 6 0.03 -0.05 0.07 0.04 -0.04 0.06 -0.02 0.02 -0.02 50 1 0.04 0.00 -0.01 0.03 0.03 -0.03 -0.01 -0.01 0.02 51 1 -0.07 0.05 0.01 -0.06 0.05 0.01 0.03 -0.02 0.00 52 1 0.10 -0.11 0.15 0.10 -0.10 0.13 -0.04 0.04 -0.06 53 6 0.02 0.03 0.02 0.00 0.01 0.01 0.00 0.00 0.00 54 6 0.07 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 55 6 0.04 0.01 0.06 -0.01 0.02 0.00 0.00 -0.01 0.01 56 6 0.05 -0.02 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 57 1 0.10 0.01 0.03 0.01 0.02 -0.02 0.00 0.00 0.01 58 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.05 0.01 0.07 -0.02 0.03 -0.03 0.01 -0.01 0.02 60 6 0.00 0.00 -0.08 0.01 -0.01 0.00 -0.01 0.00 0.00 61 1 0.07 -0.03 -0.01 0.01 0.00 -0.03 0.01 0.00 0.02 62 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 63 1 -0.05 0.02 -0.16 0.02 -0.02 0.01 -0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 350.7034 370.2274 378.0658 Red. masses -- 3.7798 3.2299 3.2452 Frc consts -- 0.2739 0.2608 0.2733 IR Inten -- 5.4976 17.9677 15.6371 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.02 -0.02 0.05 0.04 0.01 0.00 0.03 2 8 0.05 0.10 -0.03 -0.03 0.04 0.03 -0.02 0.02 0.03 3 6 0.05 -0.03 0.04 0.01 -0.03 0.05 0.00 0.03 0.02 4 8 0.09 -0.03 0.00 -0.03 0.00 0.05 -0.03 0.00 0.02 5 6 -0.03 -0.01 0.04 0.00 0.03 0.04 0.05 0.00 0.01 6 8 0.05 0.01 -0.07 -0.07 -0.01 0.14 0.13 0.05 -0.12 7 6 -0.05 -0.02 0.02 0.02 0.03 -0.04 0.04 0.00 0.11 8 8 -0.07 -0.01 0.03 0.13 0.00 -0.07 -0.04 0.02 0.13 9 6 -0.01 -0.04 -0.06 0.03 0.01 0.02 -0.03 0.06 -0.01 10 8 -0.01 -0.12 -0.06 0.02 -0.04 0.01 0.01 0.06 0.06 11 6 -0.04 -0.04 -0.12 -0.04 0.02 -0.13 -0.02 0.02 -0.08 12 6 -0.09 -0.15 -0.01 0.02 -0.13 -0.06 0.03 -0.06 -0.04 13 6 0.04 -0.01 -0.02 -0.03 0.02 0.02 -0.03 0.01 0.02 14 6 -0.01 0.00 -0.01 0.01 0.00 0.02 0.04 0.03 0.01 15 6 -0.02 0.07 0.02 0.01 -0.09 -0.05 0.00 0.03 -0.13 16 6 0.05 -0.02 0.01 -0.13 0.06 -0.01 -0.06 -0.14 0.02 17 1 0.05 0.15 -0.08 0.01 0.11 -0.01 0.00 -0.04 0.07 18 1 -0.10 0.10 0.03 -0.10 0.07 0.07 0.04 -0.03 -0.01 19 1 -0.10 -0.05 0.03 0.01 0.09 0.06 0.06 -0.09 -0.02 20 1 -0.04 0.01 0.04 -0.05 0.03 -0.10 0.10 -0.02 0.17 21 1 0.02 -0.06 -0.12 0.06 0.06 0.05 -0.05 -0.08 -0.21 22 1 -0.01 0.04 -0.07 0.04 -0.04 0.03 -0.14 0.27 -0.05 23 1 0.00 0.01 -0.08 -0.06 0.15 -0.16 -0.03 0.10 -0.09 24 1 -0.12 -0.21 -0.13 0.00 -0.12 -0.19 -0.01 -0.07 -0.11 25 1 -0.07 0.05 -0.27 -0.03 0.05 -0.22 -0.02 0.03 -0.14 26 1 -0.14 0.02 -0.05 0.09 -0.18 0.00 0.10 -0.12 0.02 27 1 0.10 -0.38 0.05 0.11 -0.23 -0.05 0.07 -0.10 -0.05 28 1 -0.37 -0.28 -0.01 -0.07 -0.15 -0.25 0.01 -0.06 -0.16 29 1 -0.11 0.06 0.10 0.14 -0.09 -0.16 -0.05 0.04 -0.15 30 1 0.01 0.09 0.00 -0.01 -0.13 -0.06 0.11 0.07 -0.26 31 1 0.00 0.15 0.00 -0.07 -0.22 -0.03 -0.17 0.05 -0.15 32 1 0.04 -0.02 0.03 -0.07 0.06 -0.08 -0.21 -0.16 0.24 33 1 0.09 -0.06 0.09 -0.22 0.18 -0.17 -0.03 -0.33 -0.12 34 1 0.12 -0.01 -0.06 -0.29 0.03 0.16 -0.04 -0.18 -0.02 35 8 -0.01 0.20 0.09 0.12 0.03 0.03 0.02 -0.10 0.02 36 6 0.04 -0.04 0.05 -0.02 0.02 -0.05 -0.03 0.02 -0.05 37 1 0.02 -0.05 0.06 -0.04 0.03 -0.06 -0.04 0.04 -0.07 38 6 0.03 -0.03 0.03 -0.04 0.04 -0.05 -0.03 0.04 -0.04 39 6 0.01 0.01 0.10 0.03 -0.02 0.03 0.01 0.02 0.01 40 8 -0.04 -0.01 0.03 -0.01 -0.04 -0.02 -0.05 -0.04 0.00 41 1 0.03 -0.04 0.03 -0.05 0.03 -0.04 -0.04 0.03 -0.04 42 6 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 43 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.02 44 6 -0.01 0.02 -0.02 0.02 0.00 0.01 0.01 0.00 0.01 45 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 46 1 -0.02 0.02 -0.02 0.03 -0.03 0.06 0.02 -0.02 0.04 47 6 0.00 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 48 1 -0.02 0.03 -0.03 0.04 0.00 0.02 0.02 0.00 0.01 49 6 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 50 1 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 51 1 0.00 0.01 0.00 0.04 -0.04 0.01 0.03 -0.03 0.01 52 1 0.03 -0.04 0.04 -0.04 0.04 -0.05 -0.03 0.03 -0.03 53 6 0.01 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 54 6 0.00 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 55 6 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 56 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 57 1 0.00 0.04 -0.03 0.01 0.00 0.01 0.01 -0.02 0.03 58 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 1 -0.03 0.04 -0.01 0.02 -0.02 0.05 0.03 -0.02 0.04 60 6 0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 61 1 0.01 0.00 -0.03 0.02 -0.01 0.04 0.02 -0.01 0.04 62 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 63 1 0.02 -0.04 0.05 -0.03 0.02 -0.04 -0.03 0.03 -0.05 34 35 36 A A A Frequencies -- 384.9583 393.6671 401.3683 Red. masses -- 5.5498 3.3767 3.4307 Frc consts -- 0.4846 0.3083 0.3256 IR Inten -- 81.3023 36.3594 8.3991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.05 -0.08 0.14 -0.01 0.06 2 8 -0.05 -0.05 0.00 0.07 -0.06 -0.09 0.09 0.00 0.09 3 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 0.01 0.11 -0.05 4 8 -0.06 0.00 -0.01 0.06 0.03 -0.04 -0.01 0.08 -0.04 5 6 0.08 0.02 -0.04 0.00 0.03 0.05 -0.01 -0.01 -0.03 6 8 0.03 -0.02 0.05 0.04 0.00 0.04 0.02 -0.08 0.02 7 6 0.08 -0.01 0.04 -0.03 -0.01 0.05 -0.03 -0.06 -0.03 8 8 0.09 -0.02 0.04 0.06 -0.03 0.01 -0.01 -0.10 -0.01 9 6 0.01 0.03 0.00 -0.06 0.00 -0.01 -0.04 -0.05 0.02 10 8 0.01 0.06 0.03 -0.06 -0.02 -0.05 -0.03 0.12 0.01 11 6 0.02 0.02 0.04 -0.03 -0.08 0.11 -0.08 -0.01 -0.07 12 6 0.01 0.04 -0.03 -0.08 0.08 0.06 0.06 -0.06 -0.02 13 6 -0.04 -0.01 -0.01 0.09 -0.01 -0.06 0.02 0.02 0.03 14 6 0.05 -0.01 0.03 0.04 -0.02 0.02 0.00 -0.10 0.01 15 6 0.01 -0.01 -0.08 0.00 0.01 -0.06 -0.06 0.06 0.05 16 6 -0.09 -0.01 0.01 -0.09 0.01 0.00 0.04 0.08 -0.03 17 1 -0.05 0.04 -0.06 -0.07 -0.12 -0.05 0.09 -0.12 0.18 18 1 -0.05 0.05 0.03 0.06 -0.07 -0.10 0.33 -0.05 -0.03 19 1 0.21 0.03 -0.07 0.03 0.03 0.04 0.06 0.02 -0.03 20 1 0.09 -0.04 0.05 -0.06 -0.03 0.02 -0.02 -0.05 -0.02 21 1 -0.03 -0.04 -0.07 -0.07 -0.04 -0.05 -0.09 -0.03 0.12 22 1 -0.04 0.10 -0.01 -0.04 0.06 -0.02 -0.01 -0.16 0.04 23 1 0.02 0.02 0.04 0.03 -0.34 0.19 -0.07 -0.02 -0.06 24 1 0.05 0.11 0.05 -0.16 0.01 0.20 -0.16 -0.17 -0.09 25 1 0.06 -0.04 0.10 -0.12 0.01 0.17 -0.16 0.12 -0.18 26 1 0.05 0.01 0.01 -0.25 0.22 -0.09 0.14 -0.13 0.05 27 1 -0.03 0.11 -0.07 -0.12 0.09 0.13 0.11 -0.11 -0.04 28 1 0.08 0.08 -0.02 -0.11 0.04 0.30 0.04 -0.06 -0.16 29 1 0.02 -0.01 -0.13 -0.03 0.01 -0.08 -0.24 0.06 0.17 30 1 0.08 0.00 -0.17 0.07 0.04 -0.15 0.01 0.13 0.01 31 1 -0.11 -0.05 -0.09 -0.12 0.01 -0.08 -0.02 0.21 0.01 32 1 -0.11 -0.02 0.02 -0.08 0.01 -0.02 0.15 0.11 -0.24 33 1 -0.14 0.00 -0.16 -0.14 0.05 -0.14 0.00 0.25 0.06 34 1 -0.20 -0.03 0.12 -0.20 -0.01 0.12 0.01 0.14 0.05 35 8 -0.01 0.19 -0.11 0.15 0.05 0.06 0.01 -0.04 -0.02 36 6 0.13 -0.12 0.18 -0.05 0.04 -0.07 -0.01 0.00 -0.01 37 1 0.11 -0.15 0.23 -0.07 0.08 -0.13 -0.03 0.01 -0.03 38 6 0.06 -0.09 0.06 -0.02 0.03 -0.03 0.00 -0.01 0.01 39 6 0.00 0.02 -0.12 0.00 0.05 0.05 -0.04 0.08 -0.04 40 8 -0.20 -0.21 0.03 -0.09 -0.02 0.04 -0.12 -0.01 0.06 41 1 0.06 -0.10 0.08 0.01 0.01 0.01 0.02 -0.02 0.02 42 6 0.03 -0.04 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.00 43 6 -0.02 0.04 -0.04 0.01 -0.01 0.01 0.00 0.00 -0.01 44 6 -0.02 0.03 -0.03 0.01 0.00 0.00 0.00 0.01 -0.01 45 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 46 1 -0.07 0.10 -0.08 0.02 -0.03 0.02 0.00 0.00 -0.01 47 6 -0.02 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 48 1 -0.04 0.06 -0.05 0.01 0.00 0.00 -0.01 0.02 -0.02 49 6 0.04 -0.05 0.04 -0.01 0.01 -0.01 0.01 -0.01 0.00 50 1 -0.02 0.05 -0.04 0.00 -0.01 0.00 -0.01 0.01 -0.01 51 1 -0.04 0.07 -0.06 0.02 -0.03 0.01 0.00 0.00 -0.01 52 1 0.08 -0.10 0.09 -0.01 0.02 -0.03 0.02 -0.02 0.01 53 6 0.05 0.01 0.07 -0.02 0.01 -0.04 -0.01 0.01 -0.01 54 6 0.01 0.05 -0.03 0.00 -0.02 0.01 0.02 -0.01 0.02 55 6 -0.04 0.06 -0.05 0.03 -0.02 0.03 0.00 0.01 -0.01 56 6 -0.01 0.03 -0.06 0.02 -0.02 0.03 0.00 0.00 -0.01 57 1 0.00 0.08 -0.07 0.01 -0.02 0.02 0.05 -0.03 0.06 58 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.02 59 1 -0.10 0.10 -0.11 0.06 -0.05 0.07 0.00 0.01 -0.02 60 6 0.04 -0.05 0.08 -0.02 0.02 -0.04 0.00 0.01 -0.02 61 1 -0.03 0.03 -0.14 0.03 -0.03 0.08 -0.01 0.01 -0.02 62 1 -0.07 0.01 -0.03 0.02 0.00 0.01 0.03 -0.02 0.05 63 1 0.09 -0.11 0.17 -0.05 0.05 -0.09 -0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 414.1746 418.4411 433.0291 Red. masses -- 2.8111 2.9466 4.2144 Frc consts -- 0.2841 0.3040 0.4656 IR Inten -- 1.0810 0.0472 18.1427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.06 -0.06 2 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.15 -0.06 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.04 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.04 0.08 0.02 5 6 0.00 0.00 -0.01 0.00 0.02 0.01 -0.02 -0.10 -0.01 6 8 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 -0.06 -0.07 7 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.10 0.01 -0.03 8 8 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.02 9 6 0.01 0.00 0.00 -0.03 0.00 0.00 0.16 0.02 0.00 10 8 0.01 0.01 0.01 -0.03 -0.03 -0.01 0.18 0.13 0.10 11 6 0.00 0.00 0.01 0.01 -0.01 0.00 -0.09 0.04 0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.07 -0.01 -0.11 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.06 -0.08 14 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 -0.03 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 -0.03 0.04 16 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.05 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.05 0.21 -0.29 18 1 -0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.21 0.19 0.14 19 1 0.00 0.00 0.00 0.00 0.02 0.01 -0.10 -0.13 -0.01 20 1 0.01 0.00 0.00 -0.02 -0.02 0.00 0.12 0.12 0.01 21 1 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.16 0.03 0.03 22 1 0.01 -0.01 0.00 -0.04 0.04 -0.01 0.11 -0.06 0.02 23 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.18 0.15 24 1 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.25 0.13 0.15 25 1 0.00 0.00 0.01 0.01 -0.01 0.00 -0.16 0.11 0.09 26 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.12 -0.01 -0.15 27 1 -0.01 0.02 -0.01 -0.01 0.01 0.02 -0.03 -0.09 -0.02 28 1 0.01 0.01 -0.01 0.00 0.00 0.03 -0.16 -0.04 -0.16 29 1 0.00 0.00 0.01 0.04 0.00 -0.03 -0.05 -0.03 0.07 30 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.09 -0.05 0.06 31 1 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.04 32 1 0.01 0.00 0.00 -0.03 -0.01 0.03 0.11 0.00 -0.02 33 1 0.01 0.00 0.01 -0.02 -0.02 -0.03 0.08 0.03 0.14 34 1 0.01 0.00 -0.01 -0.03 -0.01 0.01 0.12 -0.01 -0.09 35 8 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.04 0.03 0.09 36 6 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.02 37 1 -0.02 0.03 -0.03 -0.01 0.03 -0.03 -0.03 0.02 -0.05 38 6 0.02 -0.01 0.03 0.00 0.01 0.01 -0.02 0.02 -0.03 39 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.04 0.09 40 8 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.04 -0.04 -0.01 41 1 0.03 -0.01 0.03 0.03 -0.01 0.04 -0.01 0.01 -0.01 42 6 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 43 6 0.09 -0.12 0.12 0.01 -0.02 0.01 0.00 0.00 0.00 44 6 -0.09 0.14 -0.12 -0.01 0.00 -0.01 0.01 0.00 0.01 45 6 -0.09 0.14 -0.12 0.00 0.01 -0.01 0.01 -0.01 0.01 46 1 0.22 -0.33 0.29 0.03 -0.05 0.03 0.00 -0.01 0.01 47 6 0.08 -0.13 0.11 0.01 -0.02 0.01 0.01 0.00 0.00 48 1 -0.21 0.33 -0.28 -0.02 0.01 -0.02 0.03 -0.02 0.03 49 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 50 1 -0.20 0.28 -0.24 0.00 0.01 -0.01 0.02 -0.04 0.03 51 1 0.19 -0.29 0.25 0.02 -0.04 0.04 0.01 -0.01 0.00 52 1 0.02 -0.04 0.02 -0.01 0.02 -0.01 -0.02 0.03 -0.03 53 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 54 6 -0.01 0.00 -0.02 0.10 -0.08 0.18 0.02 -0.02 0.04 55 6 0.01 -0.01 0.01 -0.09 0.06 -0.16 -0.02 0.01 -0.02 56 6 0.00 -0.01 0.01 -0.09 0.06 -0.16 -0.01 0.01 -0.02 57 1 -0.03 0.00 -0.03 0.21 -0.15 0.35 0.04 -0.03 0.07 58 6 0.00 0.01 -0.02 0.10 -0.07 0.16 0.02 -0.02 0.04 59 1 0.02 -0.02 0.01 -0.23 0.16 -0.40 -0.04 0.03 -0.06 60 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 61 1 0.01 -0.01 0.03 -0.22 0.15 -0.36 -0.03 0.02 -0.05 62 1 -0.01 0.01 -0.04 0.20 -0.14 0.33 0.04 -0.03 0.07 63 1 0.01 0.00 0.01 -0.02 0.02 -0.04 -0.02 0.01 -0.03 40 41 42 A A A Frequencies -- 461.1677 470.6015 479.7971 Red. masses -- 3.2609 3.2087 3.8869 Frc consts -- 0.4086 0.4187 0.5272 IR Inten -- 14.6079 4.4395 1.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.02 -0.01 -0.01 0.00 -0.01 -0.04 -0.01 2 8 0.11 -0.06 0.00 -0.01 -0.01 -0.01 0.00 -0.08 -0.01 3 6 0.00 0.02 0.03 0.01 -0.01 0.01 0.03 -0.05 0.04 4 8 0.03 0.15 0.02 -0.01 0.00 0.01 0.00 0.03 0.03 5 6 0.02 -0.02 -0.02 0.02 0.04 0.00 0.05 0.13 0.02 6 8 -0.09 0.04 0.01 0.05 0.01 0.02 0.15 0.06 0.06 7 6 0.00 -0.02 0.03 -0.02 0.01 -0.03 -0.07 0.05 -0.11 8 8 0.04 0.08 -0.01 -0.04 -0.03 -0.01 -0.14 -0.06 -0.03 9 6 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.02 10 8 -0.07 -0.01 0.06 0.01 -0.01 0.01 0.00 -0.07 0.07 11 6 -0.10 0.02 0.01 -0.01 0.01 0.00 -0.03 0.06 0.04 12 6 -0.02 -0.05 -0.01 0.00 -0.01 -0.01 -0.04 0.00 -0.06 13 6 0.10 0.09 -0.02 -0.01 0.01 0.00 0.00 0.05 -0.03 14 6 -0.03 0.10 -0.03 0.03 -0.04 0.02 0.07 -0.09 0.05 15 6 0.04 -0.03 0.02 -0.01 0.02 -0.01 -0.01 0.07 -0.04 16 6 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.03 0.04 0.01 17 1 -0.01 -0.09 0.03 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 18 1 0.12 -0.04 0.00 -0.02 -0.01 -0.01 -0.05 -0.02 0.02 19 1 0.03 -0.05 -0.03 0.00 0.09 0.02 -0.01 0.26 0.07 20 1 -0.01 -0.13 0.00 0.00 0.01 -0.02 -0.03 -0.01 -0.07 21 1 -0.12 -0.12 -0.19 0.03 0.05 0.06 0.07 0.16 0.12 22 1 -0.24 0.17 -0.02 0.02 -0.07 0.02 -0.03 -0.17 0.06 23 1 -0.08 -0.23 0.05 0.00 0.01 0.00 -0.01 -0.05 0.07 24 1 -0.26 -0.08 0.05 -0.01 0.02 0.00 -0.09 0.12 0.08 25 1 -0.28 0.24 -0.01 -0.01 0.01 0.00 -0.06 0.07 0.08 26 1 -0.09 -0.04 -0.08 0.00 -0.02 -0.01 -0.05 -0.02 -0.08 27 1 0.06 -0.19 0.14 0.01 -0.02 -0.01 0.00 -0.06 0.00 28 1 -0.15 -0.11 -0.08 -0.01 -0.01 -0.03 -0.09 -0.02 -0.13 29 1 0.23 -0.03 -0.05 -0.11 0.02 0.01 -0.28 0.07 0.01 30 1 -0.09 -0.14 0.12 0.06 0.09 -0.07 0.18 0.25 -0.17 31 1 0.10 -0.15 0.05 -0.05 0.07 -0.03 -0.10 0.19 -0.08 32 1 -0.02 -0.04 0.14 -0.01 0.03 -0.07 -0.05 0.07 -0.18 33 1 0.04 -0.11 0.01 -0.03 0.05 -0.02 -0.09 0.12 -0.08 34 1 0.06 -0.08 -0.10 -0.05 0.05 0.07 -0.13 0.14 0.20 35 8 -0.05 -0.03 -0.05 -0.01 0.01 0.00 -0.05 -0.04 0.00 36 6 0.03 -0.02 0.02 0.05 0.15 0.07 -0.01 -0.10 -0.03 37 1 0.00 -0.02 0.01 0.03 0.33 -0.20 -0.06 -0.17 0.06 38 6 0.00 -0.01 0.00 0.07 0.14 0.10 -0.03 -0.09 -0.05 39 6 0.04 -0.05 -0.04 0.02 0.00 0.00 0.08 -0.03 0.00 40 8 0.07 -0.06 -0.07 0.00 -0.03 -0.01 0.11 -0.04 -0.07 41 1 0.01 -0.02 0.02 0.35 0.05 0.25 -0.15 -0.09 -0.06 42 6 0.00 0.01 -0.01 -0.11 0.04 -0.11 0.03 0.03 0.02 43 6 0.00 0.00 0.01 -0.01 -0.06 -0.05 0.01 0.03 0.03 44 6 0.00 0.00 0.01 -0.04 -0.08 -0.01 0.03 0.04 0.02 45 6 0.00 0.00 0.01 0.06 -0.04 0.02 -0.02 0.00 0.01 46 1 0.00 -0.01 0.03 0.09 -0.18 -0.04 -0.01 0.04 0.08 47 6 0.00 0.00 0.01 0.00 -0.04 0.05 0.01 0.00 -0.01 48 1 0.01 -0.01 0.01 -0.01 -0.18 0.07 0.05 0.04 0.02 49 6 -0.01 0.01 0.00 -0.02 0.08 -0.05 -0.01 -0.01 0.00 50 1 0.00 -0.02 0.02 0.17 -0.12 0.09 -0.05 -0.01 0.02 51 1 0.01 -0.02 0.01 0.02 -0.10 0.18 0.04 -0.02 -0.04 52 1 -0.01 0.01 -0.01 -0.04 0.16 -0.08 -0.02 -0.03 -0.01 53 6 0.04 -0.02 0.05 0.04 -0.11 0.09 0.03 0.03 0.03 54 6 -0.01 0.02 -0.02 -0.06 -0.06 -0.04 0.02 0.05 0.00 55 6 -0.01 0.00 0.00 0.00 -0.07 -0.04 -0.01 0.04 0.02 56 6 -0.01 0.01 -0.02 -0.05 0.02 -0.02 0.01 0.01 -0.02 57 1 -0.05 0.04 -0.07 -0.14 -0.04 -0.12 0.02 0.07 -0.02 58 6 -0.03 0.01 -0.03 0.00 0.02 -0.07 -0.03 0.00 0.00 59 1 -0.03 0.02 -0.03 -0.02 -0.06 -0.18 -0.04 0.07 0.03 60 6 0.02 -0.02 0.05 0.05 0.00 0.08 0.00 -0.02 0.02 61 1 -0.03 0.02 -0.06 -0.14 0.08 -0.07 0.02 -0.01 -0.06 62 1 -0.06 0.04 -0.09 -0.03 0.10 -0.20 -0.06 0.00 -0.01 63 1 0.04 -0.04 0.09 0.09 0.00 0.15 0.00 -0.05 0.03 43 44 45 A A A Frequencies -- 508.3758 515.3700 522.3474 Red. masses -- 3.5159 3.4849 3.5770 Frc consts -- 0.5354 0.5454 0.5750 IR Inten -- 9.6436 12.2778 17.3096 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 -0.13 -0.02 -0.01 0.06 0.00 0.01 2 8 0.02 -0.07 0.04 -0.01 0.06 -0.09 0.01 -0.03 0.04 3 6 0.04 -0.06 0.00 -0.04 0.01 0.07 0.02 0.00 -0.03 4 8 0.03 -0.03 -0.01 -0.05 0.11 0.09 0.02 -0.05 -0.04 5 6 0.00 0.03 0.00 0.06 0.02 -0.05 0.02 0.02 0.00 6 8 -0.02 0.02 0.05 0.06 0.01 -0.03 0.11 0.06 -0.13 7 6 -0.05 -0.01 0.02 0.06 0.03 -0.07 -0.01 -0.01 -0.04 8 8 -0.03 0.01 0.01 0.00 -0.01 -0.03 0.14 0.02 -0.09 9 6 -0.03 -0.03 -0.01 0.04 0.03 0.01 -0.06 -0.03 -0.01 10 8 0.02 -0.09 0.06 0.00 0.02 -0.03 -0.04 -0.04 0.02 11 6 -0.03 0.10 0.04 -0.01 -0.09 -0.05 0.01 0.04 0.02 12 6 -0.03 -0.01 -0.11 0.03 -0.04 0.14 -0.02 0.02 -0.06 13 6 -0.04 0.06 -0.04 0.12 -0.01 0.04 -0.05 0.00 -0.02 14 6 0.03 0.01 -0.02 -0.01 -0.03 0.05 -0.09 0.03 0.12 15 6 0.06 0.03 -0.01 -0.05 -0.02 -0.01 -0.17 -0.09 0.00 16 6 -0.01 -0.01 -0.04 0.01 0.03 0.06 0.02 0.07 0.21 17 1 0.08 0.06 -0.05 -0.17 -0.05 -0.01 0.06 -0.02 0.03 18 1 0.02 0.05 0.09 -0.19 -0.07 -0.06 0.11 0.00 0.00 19 1 0.04 0.05 0.00 0.06 0.06 -0.04 -0.04 -0.02 0.00 20 1 -0.04 -0.03 0.02 0.09 0.01 -0.04 -0.09 -0.07 -0.13 21 1 0.04 -0.05 -0.12 0.03 0.11 0.14 -0.04 -0.05 -0.06 22 1 -0.11 0.05 -0.02 0.12 -0.10 0.03 -0.11 0.00 -0.01 23 1 0.02 0.04 0.09 -0.07 -0.15 -0.10 0.03 0.06 0.04 24 1 -0.06 0.22 0.09 -0.04 -0.30 -0.10 0.02 0.13 0.05 25 1 0.01 0.05 0.09 -0.16 0.10 -0.11 0.07 -0.04 0.05 26 1 0.01 -0.07 -0.07 -0.10 0.04 0.02 0.04 -0.02 -0.01 27 1 0.02 -0.07 -0.09 0.03 -0.09 0.25 -0.01 0.03 -0.11 28 1 -0.08 -0.01 -0.25 -0.04 -0.09 0.27 0.01 0.03 -0.12 29 1 0.03 0.03 0.02 -0.09 -0.02 -0.04 -0.02 -0.08 -0.17 30 1 0.04 0.04 0.02 0.01 0.02 -0.07 -0.10 -0.13 -0.13 31 1 0.10 0.05 -0.01 -0.14 -0.03 -0.02 -0.44 -0.26 0.01 32 1 -0.05 -0.01 -0.02 0.03 0.03 -0.01 0.12 0.08 0.16 33 1 -0.03 -0.03 -0.12 0.01 0.06 0.12 0.06 0.13 0.45 34 1 -0.05 -0.01 0.01 0.02 0.06 0.07 0.13 0.08 0.09 35 8 0.00 0.01 -0.04 -0.04 -0.05 -0.04 -0.03 0.01 0.02 36 6 0.06 0.11 0.07 0.05 0.06 0.04 0.01 0.01 0.01 37 1 0.23 0.09 0.11 0.15 0.04 0.08 0.02 0.01 0.01 38 6 0.04 0.13 0.04 0.02 0.08 0.00 0.01 0.01 0.00 39 6 0.00 0.00 -0.03 0.02 -0.02 -0.03 0.03 0.01 0.02 40 8 -0.01 0.04 0.02 0.00 -0.04 -0.03 0.00 -0.01 0.00 41 1 0.06 0.24 -0.13 0.02 0.16 -0.11 0.01 0.02 -0.01 42 6 0.05 -0.14 0.06 0.06 -0.10 0.06 0.00 -0.01 0.00 43 6 -0.02 -0.05 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 44 6 -0.03 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 45 6 -0.02 0.04 -0.04 -0.02 0.03 -0.03 0.00 0.00 0.00 46 1 -0.08 0.06 -0.16 -0.07 0.06 -0.10 -0.01 0.00 -0.01 47 6 -0.05 0.05 -0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 48 1 -0.13 0.03 -0.08 -0.09 0.04 -0.06 -0.01 0.00 0.00 49 6 0.04 -0.04 0.07 0.03 -0.04 0.06 0.00 0.00 0.01 50 1 -0.05 0.17 -0.16 -0.06 0.14 -0.12 0.00 0.01 -0.01 51 1 -0.14 0.18 -0.09 -0.10 0.14 -0.08 -0.01 0.01 0.00 52 1 0.07 -0.06 0.11 0.04 -0.06 0.08 0.00 0.00 0.01 53 6 -0.07 0.00 -0.12 -0.03 0.00 -0.06 -0.01 0.00 -0.02 54 6 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 55 6 -0.01 -0.05 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 0.00 56 6 0.01 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 57 1 0.01 -0.10 0.10 -0.01 -0.05 0.05 0.00 -0.01 0.01 58 6 0.04 -0.02 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 59 1 0.08 -0.12 0.07 0.03 -0.06 0.03 0.01 -0.01 0.01 60 6 -0.04 0.05 -0.06 -0.03 0.02 -0.02 -0.01 0.01 0.00 61 1 0.05 -0.04 0.19 0.02 -0.01 0.08 0.01 -0.01 0.02 62 1 0.15 -0.05 0.15 0.08 -0.02 0.07 0.01 -0.01 0.02 63 1 -0.06 0.08 -0.09 -0.04 0.04 -0.03 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 544.4319 553.2182 579.3947 Red. masses -- 3.6248 5.7776 6.0471 Frc consts -- 0.6330 1.0418 1.1960 IR Inten -- 88.2357 48.6024 17.6237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.02 -0.01 0.11 0.04 -0.04 2 8 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.03 0.06 -0.07 4 8 0.01 -0.02 0.00 -0.02 -0.01 -0.06 -0.11 0.06 -0.10 5 6 -0.03 -0.01 0.03 -0.03 -0.03 0.06 0.03 -0.03 0.09 6 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.03 0.03 7 6 -0.02 0.01 0.02 -0.02 0.01 0.00 0.01 0.00 -0.05 8 8 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.07 0.01 -0.02 9 6 0.01 0.01 0.00 -0.03 0.03 0.02 -0.09 0.01 0.03 10 8 0.01 -0.01 0.00 -0.02 0.07 0.00 -0.04 0.11 0.06 11 6 0.00 0.01 0.00 0.02 -0.04 0.00 0.05 -0.14 -0.02 12 6 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.03 -0.02 13 6 -0.01 0.00 0.00 -0.05 -0.05 0.00 -0.07 -0.11 -0.02 14 6 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.04 17 1 0.01 0.01 -0.01 0.05 -0.03 0.05 0.11 -0.03 0.06 18 1 0.00 0.01 0.01 0.14 0.00 -0.05 0.23 0.00 -0.12 19 1 -0.03 -0.03 0.02 -0.11 -0.05 0.07 -0.17 -0.01 0.13 20 1 -0.04 0.04 0.00 -0.04 0.03 -0.01 0.02 -0.06 -0.05 21 1 0.02 0.01 0.00 -0.05 0.03 0.05 -0.10 0.01 0.05 22 1 0.02 0.01 0.00 -0.02 0.00 0.02 -0.14 -0.05 0.05 23 1 0.01 0.02 0.01 0.03 0.03 0.00 0.05 -0.05 -0.02 24 1 0.00 0.03 0.01 0.06 -0.01 -0.01 0.09 -0.12 -0.03 25 1 0.01 -0.01 0.01 0.08 -0.11 -0.01 0.12 -0.23 -0.03 26 1 0.00 0.00 0.00 0.05 0.01 0.03 0.07 0.09 0.05 27 1 0.00 -0.01 -0.01 -0.05 0.11 -0.10 -0.09 0.20 -0.21 28 1 -0.01 0.00 -0.03 0.09 0.06 0.02 0.15 0.09 0.13 29 1 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.01 0.00 0.03 30 1 0.00 0.00 0.00 -0.02 0.00 0.03 -0.03 0.00 0.04 31 1 -0.01 0.00 0.00 0.04 0.02 0.01 0.05 0.02 0.01 32 1 0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.01 -0.04 33 1 0.00 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 -0.04 34 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.01 -0.05 35 8 0.05 -0.03 0.02 0.04 0.03 0.09 0.00 0.08 0.14 36 6 -0.14 0.07 -0.04 0.15 0.04 -0.17 -0.03 0.01 0.12 37 1 -0.18 0.11 -0.09 0.10 0.08 -0.23 0.06 0.00 0.16 38 6 -0.13 0.06 -0.04 0.15 0.04 -0.18 -0.09 0.07 0.06 39 6 -0.02 0.01 0.02 0.03 -0.03 0.07 0.16 -0.11 0.15 40 8 -0.02 0.03 -0.02 0.05 -0.08 -0.07 0.11 -0.20 -0.14 41 1 -0.13 0.11 -0.11 0.20 0.02 -0.15 -0.09 0.11 0.00 42 6 0.06 -0.11 0.14 0.17 -0.07 -0.04 -0.06 -0.03 0.06 43 6 0.03 0.01 0.04 -0.05 -0.09 -0.02 0.02 0.02 0.02 44 6 0.01 -0.03 0.00 0.03 0.06 0.07 -0.02 -0.06 -0.03 45 6 -0.02 0.08 -0.05 -0.11 -0.04 -0.03 0.04 0.05 0.00 46 1 -0.04 0.13 -0.10 -0.16 0.04 0.01 0.04 0.02 -0.07 47 6 -0.03 0.04 -0.08 -0.02 0.10 0.06 -0.01 -0.02 -0.04 48 1 -0.03 0.11 -0.12 -0.15 0.08 0.05 0.02 -0.01 -0.07 49 6 0.09 -0.08 0.03 -0.14 -0.03 0.16 0.09 -0.01 -0.04 50 1 -0.16 0.22 -0.17 -0.05 0.10 -0.15 -0.04 0.07 -0.01 51 1 -0.15 0.21 -0.19 -0.02 0.13 -0.12 -0.08 0.04 0.00 52 1 0.11 -0.12 0.06 -0.14 -0.03 0.15 0.09 -0.01 -0.05 53 6 0.04 -0.08 0.20 0.16 -0.05 -0.01 -0.09 0.02 -0.03 54 6 0.01 -0.06 0.00 0.01 0.07 0.05 -0.02 -0.05 -0.04 55 6 0.04 0.02 0.03 -0.04 -0.10 0.00 -0.01 0.03 -0.01 56 6 -0.04 0.00 -0.10 -0.05 0.10 0.01 0.03 -0.04 0.01 57 1 -0.04 0.03 -0.17 -0.15 0.04 0.02 0.07 -0.05 0.02 58 6 -0.01 0.07 -0.09 -0.09 -0.06 -0.03 0.04 0.03 0.03 59 1 -0.04 0.06 -0.19 -0.14 -0.01 -0.02 0.08 -0.03 0.04 60 6 0.14 -0.05 0.06 -0.13 -0.01 0.15 0.04 0.02 -0.08 61 1 -0.20 0.12 -0.27 -0.04 0.08 -0.15 0.04 -0.05 0.15 62 1 -0.18 0.14 -0.29 -0.04 0.04 -0.16 0.06 -0.03 0.15 63 1 0.17 -0.06 0.11 -0.12 -0.02 0.17 0.04 0.02 -0.08 49 50 51 A A A Frequencies -- 619.2528 632.1125 635.1701 Red. masses -- 5.3639 5.1639 6.4125 Frc consts -- 1.2119 1.2157 1.5243 IR Inten -- 37.7487 18.1707 0.2687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.04 -0.09 -0.03 -0.01 0.01 0.00 0.00 2 8 0.00 -0.06 0.04 -0.06 -0.08 0.00 0.00 0.00 0.00 3 6 -0.07 0.02 0.00 -0.04 0.11 0.00 0.00 -0.01 0.00 4 8 0.18 -0.14 -0.01 0.16 -0.13 0.01 -0.01 0.01 0.00 5 6 -0.04 -0.03 0.04 0.15 -0.03 -0.06 -0.01 0.00 0.00 6 8 0.01 -0.06 -0.06 -0.04 0.03 0.07 0.00 0.00 0.00 7 6 -0.01 0.14 0.07 0.18 -0.12 -0.16 -0.01 0.01 0.01 8 8 0.06 -0.06 0.03 -0.11 0.06 -0.02 0.01 0.00 0.00 9 6 -0.03 0.28 0.07 -0.02 -0.17 -0.09 0.00 0.01 0.01 10 8 -0.12 0.09 -0.15 -0.06 0.11 -0.11 0.00 -0.01 0.01 11 6 -0.04 0.15 0.02 -0.04 0.12 0.01 0.00 0.00 0.00 12 6 0.02 -0.03 0.03 0.02 -0.02 0.04 0.00 0.00 0.00 13 6 0.03 0.08 0.03 -0.01 0.04 0.04 0.00 0.00 0.00 14 6 -0.01 -0.09 -0.02 -0.01 0.10 0.00 0.00 -0.01 0.00 15 6 -0.08 -0.04 0.03 0.07 0.04 -0.03 -0.01 0.00 0.00 16 6 0.02 -0.03 -0.09 -0.02 0.02 0.06 0.00 0.00 -0.01 17 1 -0.14 -0.09 0.07 -0.20 -0.15 0.07 0.01 0.01 -0.01 18 1 0.02 -0.03 0.03 0.07 -0.06 -0.07 0.00 0.00 0.00 19 1 -0.08 -0.13 0.01 0.06 0.10 -0.01 0.00 0.00 0.00 20 1 -0.05 0.18 0.05 0.30 -0.22 -0.05 -0.02 0.01 0.00 21 1 -0.08 0.35 0.24 -0.20 -0.20 0.13 0.01 0.01 -0.01 22 1 0.19 0.20 0.07 0.07 -0.36 -0.06 -0.01 0.02 0.00 23 1 -0.04 0.15 0.02 -0.04 0.18 0.01 0.00 0.00 0.00 24 1 -0.04 0.16 0.02 -0.01 0.14 0.00 0.00 0.00 0.00 25 1 -0.05 0.16 0.02 -0.01 0.09 0.01 0.00 0.00 0.00 26 1 0.02 -0.09 0.03 0.04 -0.08 0.06 0.00 -0.01 0.00 27 1 0.10 -0.15 0.12 0.07 -0.10 0.09 -0.01 0.01 0.00 28 1 -0.07 -0.05 -0.13 -0.04 -0.04 -0.08 0.01 0.00 0.00 29 1 -0.18 -0.04 0.10 0.18 0.04 -0.09 -0.01 0.00 0.01 30 1 -0.07 0.00 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.00 31 1 -0.02 0.04 0.02 0.06 -0.03 -0.01 0.00 0.00 0.00 32 1 0.07 -0.02 -0.19 -0.06 0.01 0.17 0.00 0.00 -0.01 33 1 0.02 0.03 -0.02 -0.02 -0.04 -0.01 0.00 0.00 0.00 34 1 0.04 0.00 -0.10 -0.03 -0.02 0.05 0.00 0.00 -0.01 35 8 0.02 0.03 0.00 -0.03 0.00 0.11 0.00 0.00 0.00 36 6 0.02 -0.01 0.05 -0.01 0.01 0.00 -0.02 0.00 0.01 37 1 0.04 0.00 0.03 -0.04 0.03 -0.05 -0.05 -0.02 0.05 38 6 -0.02 0.02 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.02 39 6 0.01 -0.07 0.00 0.06 0.03 0.10 0.00 0.00 -0.01 40 8 0.09 -0.10 -0.07 -0.05 -0.02 0.00 0.01 0.00 0.00 41 1 -0.02 0.02 0.02 -0.01 0.02 -0.02 0.04 0.01 -0.05 42 6 -0.03 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.07 -0.07 43 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.21 -0.12 0.03 44 6 -0.01 -0.03 -0.02 0.01 -0.01 0.00 0.08 -0.11 -0.19 45 6 0.01 0.02 0.01 -0.01 0.01 0.00 -0.08 0.13 0.22 46 1 0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.15 -0.16 -0.06 47 6 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.24 0.14 -0.02 48 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.04 -0.14 -0.16 49 6 0.03 0.00 -0.01 0.00 0.00 0.01 0.03 0.08 0.06 50 1 -0.02 0.03 0.01 -0.01 0.02 -0.01 0.04 0.18 0.18 51 1 -0.03 0.02 0.01 0.00 0.03 -0.02 0.19 0.18 0.06 52 1 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.11 -0.16 -0.11 53 6 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 0.08 0.03 54 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.11 0.12 0.12 55 6 -0.02 0.00 -0.01 0.01 0.01 0.00 0.16 0.13 -0.04 56 6 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.18 -0.15 0.04 57 1 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.17 0.07 58 6 0.00 0.00 0.02 0.00 0.00 0.00 0.11 -0.14 -0.13 59 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.10 0.17 0.02 60 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 -0.09 -0.03 61 1 0.04 -0.02 0.06 -0.02 0.00 -0.01 -0.13 -0.19 -0.01 62 1 0.04 -0.02 0.07 -0.01 0.00 -0.01 0.01 -0.19 -0.09 63 1 -0.01 0.00 -0.02 0.01 0.01 -0.01 0.06 0.17 0.04 52 53 54 A A A Frequencies -- 638.8503 652.2910 657.1400 Red. masses -- 6.3943 4.5055 5.7254 Frc consts -- 1.5376 1.1295 1.4567 IR Inten -- 0.4678 13.1799 0.8160 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.03 -0.04 0.01 0.01 0.01 4 8 0.01 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 0.01 5 6 0.00 0.00 0.00 -0.16 -0.14 0.02 0.02 0.03 0.00 6 8 0.00 0.00 0.00 0.02 -0.17 -0.05 0.00 0.04 0.01 7 6 0.00 0.01 0.00 -0.14 0.03 -0.06 0.02 -0.02 0.01 8 8 0.00 0.00 0.00 -0.08 0.06 -0.02 0.01 -0.01 0.00 9 6 0.00 0.01 0.00 0.00 0.01 -0.03 0.01 -0.03 -0.01 10 8 0.00 0.00 0.00 0.02 0.07 0.00 0.01 -0.01 0.00 11 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 12 6 0.00 -0.01 0.01 0.02 -0.01 0.04 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 0.09 0.04 0.08 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.20 0.08 -0.07 -0.03 -0.01 0.01 16 6 0.00 0.00 -0.01 -0.04 0.05 0.25 0.00 -0.01 -0.04 17 1 0.00 -0.01 0.00 0.05 0.05 -0.03 -0.02 -0.01 0.00 18 1 0.01 0.00 -0.01 -0.01 0.04 0.05 0.00 -0.01 -0.01 19 1 -0.01 -0.01 0.00 -0.20 -0.10 0.03 0.03 0.02 0.00 20 1 0.00 0.00 0.00 -0.19 0.18 -0.08 0.02 -0.03 0.01 21 1 0.00 0.01 0.01 0.01 0.08 0.05 0.00 -0.05 -0.02 22 1 0.00 0.01 0.00 0.02 -0.09 -0.01 0.00 -0.01 -0.01 23 1 0.00 0.01 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 25 1 0.00 0.01 0.00 -0.04 0.07 -0.02 0.01 -0.01 0.00 26 1 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.01 27 1 0.01 -0.01 0.00 0.03 -0.02 0.05 -0.01 0.01 0.00 28 1 0.00 -0.01 0.00 0.02 -0.01 0.03 0.00 0.00 -0.01 29 1 -0.01 0.00 0.00 0.27 0.08 -0.16 -0.03 -0.01 0.02 30 1 0.00 0.00 0.00 0.30 0.08 -0.19 -0.05 -0.02 0.03 31 1 0.00 0.00 0.00 0.03 0.01 -0.08 0.00 0.00 0.01 32 1 0.00 0.00 -0.01 -0.11 0.04 0.33 0.01 -0.01 -0.04 33 1 0.00 0.00 0.00 -0.06 0.00 0.11 0.01 0.00 -0.02 34 1 0.00 0.00 -0.01 -0.11 0.04 0.34 0.02 -0.01 -0.05 35 8 0.00 0.00 0.00 0.06 0.03 -0.05 0.01 -0.02 0.01 36 6 0.02 0.05 0.03 0.02 -0.02 0.00 0.09 -0.09 -0.14 37 1 0.03 0.08 -0.01 0.04 0.00 -0.01 0.19 -0.01 -0.24 38 6 0.01 0.06 0.03 -0.01 0.01 0.02 -0.09 0.07 0.13 39 6 0.01 -0.01 0.00 -0.09 -0.09 -0.03 0.01 0.03 0.01 40 8 0.00 -0.01 -0.01 0.05 -0.02 -0.02 -0.03 0.03 0.00 41 1 0.06 0.06 0.04 -0.02 0.00 0.04 -0.26 0.04 0.15 42 6 0.04 0.05 0.05 -0.02 0.00 0.02 -0.16 -0.02 0.11 43 6 0.17 0.09 -0.03 0.00 0.01 0.01 0.02 0.04 0.08 44 6 -0.07 0.08 0.16 -0.02 -0.02 -0.01 -0.10 -0.16 -0.07 45 6 0.07 -0.11 -0.19 0.01 0.02 0.01 0.05 0.12 0.07 46 1 0.12 0.14 0.04 0.01 0.00 -0.02 0.10 0.00 -0.14 47 6 -0.21 -0.11 0.02 -0.01 -0.01 -0.01 -0.07 -0.09 -0.07 48 1 0.02 0.12 0.13 0.00 -0.01 -0.02 0.01 -0.10 -0.12 49 6 -0.03 -0.07 -0.04 0.03 0.00 -0.01 0.17 -0.01 -0.10 50 1 -0.03 -0.14 -0.17 -0.02 0.02 0.01 -0.12 0.11 0.07 51 1 -0.17 -0.13 -0.06 -0.03 0.01 0.01 -0.21 0.04 0.09 52 1 0.09 0.14 0.10 0.02 0.00 -0.02 0.17 0.00 -0.11 53 6 0.02 0.10 0.02 0.02 0.00 -0.02 0.18 0.01 -0.10 54 6 -0.12 0.15 0.13 0.01 0.02 0.00 0.09 0.18 0.05 55 6 0.19 0.13 -0.06 0.00 -0.01 -0.01 0.01 -0.09 -0.03 56 6 -0.21 -0.16 0.06 0.01 0.01 0.01 0.05 0.14 0.02 57 1 -0.04 0.20 0.09 -0.01 0.02 0.01 -0.05 0.13 0.06 58 6 0.13 -0.19 -0.15 0.00 -0.02 0.00 -0.04 -0.13 -0.05 59 1 0.11 0.19 0.02 -0.01 0.00 0.01 -0.16 0.04 0.08 60 6 -0.03 -0.09 -0.03 -0.02 0.00 0.01 -0.17 -0.01 0.12 61 1 -0.13 -0.23 0.00 0.04 -0.01 0.00 0.18 0.03 -0.17 62 1 0.04 -0.24 -0.11 0.02 -0.02 0.01 0.08 -0.04 -0.14 63 1 0.04 0.22 0.06 -0.02 0.00 0.01 -0.18 -0.02 0.10 55 56 57 A A A Frequencies -- 672.2954 702.5532 716.1283 Red. masses -- 4.4929 1.7900 1.8289 Frc consts -- 1.1965 0.5205 0.5526 IR Inten -- 3.4192 63.0726 86.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 2 8 -0.14 -0.09 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.07 -0.01 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.04 0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.06 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.15 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.12 -0.08 0.26 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.05 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 0.02 -0.19 0.00 0.00 0.00 -0.02 -0.01 0.01 18 1 0.05 0.01 -0.18 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 -0.04 0.01 0.07 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.13 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.08 -0.10 -0.15 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.10 0.04 -0.02 0.00 0.01 0.00 0.01 -0.01 0.00 23 1 -0.15 0.32 -0.08 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 -0.01 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.11 0.23 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.20 -0.11 0.34 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.14 -0.09 0.23 0.00 0.01 0.00 0.00 0.00 -0.01 28 1 0.13 -0.08 0.22 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 37 1 -0.01 0.00 0.00 -0.03 0.01 -0.02 -0.02 0.00 -0.01 38 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 -0.03 0.04 42 6 0.00 0.00 0.00 -0.04 0.07 -0.06 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.03 -0.05 0.04 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.04 -0.05 0.05 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.07 0.09 -0.08 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.24 -0.37 0.31 -0.03 0.05 -0.04 47 6 0.00 0.00 0.00 -0.06 0.10 -0.08 0.01 0.00 0.01 48 1 0.00 0.00 0.00 0.23 -0.34 0.30 -0.03 0.05 -0.04 49 6 0.00 0.00 0.00 0.03 -0.05 0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.07 -0.11 0.09 -0.03 0.04 -0.04 51 1 0.00 0.00 0.00 0.06 -0.08 0.07 -0.02 0.04 -0.04 52 1 0.00 0.00 0.00 0.24 -0.39 0.34 -0.03 0.05 -0.04 53 6 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.04 0.09 54 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.08 55 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.05 56 6 0.01 0.00 0.01 0.01 0.00 0.01 0.07 -0.05 0.11 57 1 -0.02 0.00 -0.03 -0.02 0.01 -0.02 -0.23 0.16 -0.38 58 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.07 -0.05 0.12 59 1 -0.01 0.00 -0.02 -0.02 0.01 -0.03 -0.26 0.18 -0.44 60 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.04 0.03 -0.06 61 1 0.01 0.00 0.01 0.01 -0.01 0.02 -0.05 0.04 -0.10 62 1 0.00 0.00 0.02 0.01 -0.01 0.01 -0.08 0.06 -0.14 63 1 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.29 0.20 -0.47 58 59 60 A A A Frequencies -- 747.9480 770.5874 790.2476 Red. masses -- 5.3726 1.6434 1.9775 Frc consts -- 1.7708 0.5750 0.7276 IR Inten -- 39.7366 31.8520 77.3435 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.09 0.01 0.00 -0.01 -0.01 0.00 0.01 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.02 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 -0.01 0.04 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.12 -0.05 -0.19 0.01 0.00 -0.03 -0.01 0.00 0.01 6 8 -0.02 -0.19 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.17 0.09 -0.10 0.01 0.00 0.00 -0.01 0.00 0.00 8 8 -0.07 0.07 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 -0.05 0.24 0.14 0.00 0.01 0.01 0.00 -0.01 -0.01 10 8 -0.09 -0.16 0.07 0.00 -0.02 0.01 0.00 0.01 0.00 11 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.18 0.06 -0.09 0.02 0.00 0.00 0.00 0.01 0.00 18 1 0.07 0.03 -0.05 0.01 0.00 -0.01 -0.02 0.00 0.01 19 1 0.07 0.03 -0.16 0.01 0.01 -0.03 -0.01 0.00 0.01 20 1 0.28 -0.19 -0.05 0.02 -0.02 0.00 -0.01 0.01 0.00 21 1 0.05 0.19 -0.10 0.01 0.00 -0.02 -0.01 -0.01 0.01 22 1 -0.18 0.40 0.11 -0.01 0.04 0.01 0.01 -0.02 0.00 23 1 -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 26 1 0.10 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.08 0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.02 0.06 0.00 0.00 0.01 0.00 0.00 0.00 35 8 -0.04 0.01 0.08 -0.01 0.00 0.01 0.00 0.01 -0.01 36 6 -0.02 0.01 -0.03 0.01 -0.03 0.01 0.02 -0.02 0.01 37 1 0.01 -0.01 0.00 -0.12 0.07 -0.16 0.10 -0.06 0.08 38 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.03 39 6 0.03 -0.04 0.09 -0.01 0.02 0.00 0.00 -0.01 -0.01 40 8 -0.10 0.09 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 41 1 -0.07 0.05 -0.07 0.11 -0.14 0.18 0.00 -0.02 0.05 42 6 0.01 -0.01 0.01 -0.06 0.09 -0.07 -0.06 0.09 -0.07 43 6 -0.01 0.01 -0.01 0.04 -0.06 0.05 0.03 -0.05 0.03 44 6 0.00 0.01 -0.01 0.04 -0.04 0.05 0.03 -0.03 0.03 45 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 46 1 0.01 -0.02 0.01 -0.06 0.09 -0.09 -0.03 0.04 -0.05 47 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 48 1 0.00 -0.01 0.01 -0.05 0.10 -0.07 -0.01 0.02 -0.01 49 6 -0.01 0.01 -0.01 0.04 -0.06 0.06 0.03 -0.04 0.04 50 1 0.03 -0.04 0.03 -0.19 0.30 -0.27 -0.12 0.21 -0.20 51 1 0.02 -0.03 0.03 -0.18 0.29 -0.28 -0.12 0.19 -0.18 52 1 0.01 -0.02 0.02 -0.16 0.23 -0.21 -0.11 0.18 -0.14 53 6 0.00 0.01 -0.02 0.03 -0.02 0.06 -0.09 0.06 -0.14 54 6 0.02 0.00 0.02 -0.02 0.02 -0.03 0.03 -0.04 0.06 55 6 0.01 -0.02 0.02 -0.02 0.02 -0.04 0.04 -0.01 0.08 56 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 57 1 -0.04 0.03 -0.06 0.05 -0.03 0.07 -0.02 0.00 -0.03 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 59 1 -0.06 0.03 -0.08 0.05 -0.03 0.08 -0.04 0.04 -0.06 60 6 0.00 -0.01 0.03 -0.03 0.02 -0.05 0.06 -0.04 0.08 61 1 -0.07 0.06 -0.15 0.15 -0.11 0.25 -0.25 0.16 -0.36 62 1 -0.08 0.06 -0.16 0.14 -0.10 0.25 -0.26 0.17 -0.37 63 1 -0.09 0.05 -0.13 0.13 -0.10 0.21 -0.19 0.14 -0.34 61 62 63 A A A Frequencies -- 812.2110 817.0613 828.7748 Red. masses -- 5.5739 6.0162 7.0393 Frc consts -- 2.1664 2.3664 2.8487 IR Inten -- 37.5739 29.6893 3.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 -0.15 -0.01 -0.04 0.04 0.19 0.01 -0.15 2 8 -0.11 -0.06 -0.07 0.08 0.03 0.02 0.27 0.05 -0.16 3 6 0.10 0.18 0.07 -0.04 -0.11 -0.02 0.00 -0.06 0.05 4 8 0.05 0.00 0.22 -0.05 -0.01 -0.11 -0.30 -0.22 0.21 5 6 -0.02 0.05 -0.17 -0.03 0.05 -0.10 0.03 -0.01 0.02 6 8 -0.15 -0.02 -0.07 -0.22 0.30 -0.12 0.03 -0.02 0.02 7 6 -0.13 0.00 0.07 0.12 0.00 -0.03 -0.01 -0.02 0.00 8 8 0.06 -0.11 0.02 0.07 -0.24 0.07 -0.01 0.01 0.00 9 6 0.00 0.05 0.02 -0.02 0.02 0.00 -0.07 0.01 0.00 10 8 0.03 -0.04 -0.04 -0.04 0.01 0.03 -0.02 0.08 -0.07 11 6 -0.01 -0.05 0.01 -0.01 0.05 0.00 -0.09 0.20 0.01 12 6 -0.04 0.02 -0.04 0.02 -0.02 0.04 0.05 -0.04 0.08 13 6 -0.08 -0.03 0.04 0.03 0.00 -0.02 -0.02 -0.05 -0.01 14 6 0.00 -0.05 0.00 0.05 -0.11 0.04 -0.01 0.04 -0.01 15 6 0.11 0.03 -0.04 0.14 0.01 -0.05 -0.02 0.01 0.01 16 6 -0.02 0.01 0.11 0.00 -0.01 0.12 0.00 0.01 -0.02 17 1 -0.05 -0.15 0.03 0.10 0.12 -0.09 0.17 0.13 -0.36 18 1 0.37 -0.01 -0.33 -0.20 0.02 0.16 -0.04 0.07 -0.03 19 1 0.05 -0.15 -0.25 -0.12 -0.19 -0.16 0.04 0.02 0.03 20 1 -0.14 -0.02 0.07 0.22 -0.04 0.06 0.00 -0.08 -0.01 21 1 0.10 0.14 0.01 -0.06 0.06 0.11 -0.15 0.05 0.16 22 1 0.10 0.08 0.00 -0.04 -0.12 0.04 0.05 -0.11 0.01 23 1 -0.01 0.07 0.00 -0.01 0.01 0.01 -0.05 0.23 0.05 24 1 0.07 -0.02 -0.02 -0.03 0.04 0.01 -0.09 0.36 0.06 25 1 0.08 -0.15 -0.01 -0.03 0.07 0.01 -0.02 0.11 0.07 26 1 -0.05 -0.02 -0.06 0.06 0.00 0.07 0.01 -0.01 0.06 27 1 -0.02 -0.02 -0.01 0.01 0.02 -0.01 0.03 -0.03 0.11 28 1 -0.09 0.00 -0.11 0.07 0.00 0.09 0.06 -0.05 0.19 29 1 0.09 0.03 0.00 -0.08 0.01 0.05 0.04 0.00 -0.02 30 1 0.10 0.05 -0.02 0.25 0.17 -0.07 -0.05 -0.04 0.02 31 1 0.18 0.07 -0.04 0.24 0.18 -0.08 -0.03 -0.04 0.02 32 1 0.00 0.02 0.09 -0.01 0.02 -0.06 0.00 0.00 0.04 33 1 -0.02 0.04 0.16 -0.04 0.10 0.13 0.01 -0.03 -0.02 34 1 -0.01 0.04 0.12 -0.07 0.11 0.29 0.02 -0.03 -0.07 35 8 -0.05 -0.04 0.06 0.00 0.02 0.05 0.00 0.00 0.01 36 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 37 1 0.05 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.10 0.16 -0.01 -0.05 -0.09 0.04 -0.01 0.01 0.00 40 8 0.04 -0.06 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 41 1 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.01 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 -0.02 0.03 -0.03 47 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 49 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 51 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.02 -0.03 0.03 52 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 53 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 54 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 56 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 58 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 60 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 -0.05 0.01 -0.03 0.03 -0.01 0.03 0.00 0.00 0.01 62 1 -0.05 0.02 -0.01 0.03 -0.01 0.02 0.01 -0.01 0.03 63 1 -0.01 0.01 -0.04 0.01 -0.01 0.03 0.01 -0.01 0.01 64 65 66 A A A Frequencies -- 845.7731 857.9993 872.7507 Red. masses -- 4.8495 1.3200 2.0616 Frc consts -- 2.0439 0.5725 0.9252 IR Inten -- 11.3890 0.6958 84.1416 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 -0.09 -0.01 0.04 2 8 0.02 0.01 0.00 0.01 0.00 0.00 0.14 0.01 -0.04 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.07 0.01 4 8 -0.01 0.00 -0.04 0.00 0.00 0.00 0.03 0.03 -0.04 5 6 0.00 0.01 -0.03 0.00 0.00 0.00 -0.02 0.02 -0.03 6 8 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 8 8 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.05 -0.03 0.00 10 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.04 0.02 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.03 0.01 12 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.03 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.06 0.02 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 15 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.35 -0.15 0.00 18 1 -0.06 0.00 0.04 -0.01 0.00 0.01 -0.04 -0.04 -0.01 19 1 0.05 0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.04 20 1 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.05 0.01 21 1 0.01 -0.05 -0.05 0.00 0.00 0.00 0.09 -0.06 -0.09 22 1 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.07 -0.02 23 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.17 0.02 24 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.02 0.10 0.00 25 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.06 -0.09 -0.02 26 1 0.02 0.00 0.03 0.01 -0.01 0.02 0.18 -0.03 0.23 27 1 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.06 0.10 -0.27 28 1 0.02 0.00 0.02 0.00 0.00 0.00 0.13 0.05 -0.01 29 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 31 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 32 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 33 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 34 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.05 35 8 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 36 6 0.19 -0.03 -0.13 0.01 0.00 0.02 -0.02 0.01 -0.01 37 1 0.18 0.01 -0.19 -0.05 0.02 -0.01 0.06 -0.05 0.09 38 6 0.16 -0.01 -0.16 0.01 0.00 -0.04 0.00 0.00 0.03 39 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.04 -0.01 40 8 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.02 41 1 0.27 -0.06 -0.09 0.09 -0.04 0.02 -0.06 0.04 -0.04 42 6 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 43 6 0.03 0.07 0.12 -0.04 0.08 -0.04 0.00 -0.01 -0.01 44 6 -0.10 -0.07 -0.03 0.03 -0.06 0.05 0.00 0.00 0.00 45 6 -0.01 0.11 0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 46 1 -0.02 0.18 -0.03 0.26 -0.36 0.33 0.00 -0.01 0.00 47 6 -0.16 -0.10 -0.03 0.01 -0.06 0.04 0.01 0.01 0.00 48 1 0.01 -0.17 0.04 -0.23 0.34 -0.30 0.01 -0.02 0.02 49 6 0.07 0.00 -0.07 0.01 -0.01 0.00 0.00 0.00 0.01 50 1 -0.24 0.09 0.18 0.14 -0.27 0.27 0.00 0.02 -0.03 51 1 -0.19 -0.14 0.23 -0.24 0.31 -0.27 0.01 0.01 -0.01 52 1 0.09 -0.04 -0.03 -0.02 0.03 -0.05 -0.02 0.02 -0.01 53 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 54 6 -0.07 -0.10 0.00 0.00 0.00 0.00 0.02 -0.01 0.04 55 6 -0.02 0.12 0.06 0.00 0.00 0.00 -0.03 0.02 -0.05 56 6 -0.12 -0.14 0.01 0.00 0.00 0.00 0.03 -0.01 0.04 57 1 -0.04 -0.08 -0.03 0.00 -0.01 0.01 -0.17 0.11 -0.27 58 6 -0.06 0.15 0.10 0.00 0.00 0.00 -0.02 0.01 -0.04 59 1 0.03 0.10 0.02 0.01 -0.01 0.00 0.17 -0.12 0.30 60 6 0.08 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 61 1 -0.24 -0.05 0.13 -0.01 0.01 -0.01 -0.16 0.12 -0.28 62 1 -0.23 0.06 0.19 0.00 0.01 -0.02 0.16 -0.11 0.24 63 1 0.08 -0.02 -0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.03 67 68 69 A A A Frequencies -- 878.0428 880.8265 883.4977 Red. masses -- 1.7814 2.6445 3.1068 Frc consts -- 0.8092 1.2088 1.4288 IR Inten -- 4.9750 66.6040 22.5474 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.05 0.05 -0.05 0.01 0.03 -0.06 2 8 -0.06 -0.01 0.02 -0.02 -0.01 0.00 0.08 -0.01 -0.04 3 6 0.02 -0.05 0.00 -0.03 0.04 -0.02 -0.03 0.05 0.00 4 8 0.02 0.01 0.05 -0.01 -0.02 0.08 0.08 0.07 0.09 5 6 0.02 -0.02 0.05 -0.05 -0.07 0.07 0.00 -0.07 0.14 6 8 0.01 0.01 0.00 -0.05 0.08 -0.03 0.00 0.04 -0.02 7 6 0.02 0.01 -0.03 0.09 0.00 0.01 0.08 0.05 -0.08 8 8 0.00 -0.06 0.02 -0.05 0.15 -0.07 -0.01 -0.06 0.04 9 6 -0.05 0.03 -0.02 0.05 -0.04 0.05 -0.01 0.02 -0.05 10 8 -0.02 0.02 -0.01 -0.03 -0.01 -0.02 -0.05 -0.05 0.04 11 6 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.03 -0.03 0.02 12 6 0.00 0.02 -0.01 0.01 0.02 -0.02 -0.06 0.00 0.00 13 6 0.01 0.02 0.01 0.01 0.01 0.00 -0.12 -0.04 0.05 14 6 -0.02 0.04 -0.01 0.09 -0.11 0.04 -0.01 0.03 0.00 15 6 0.00 0.02 -0.01 -0.01 -0.07 0.03 0.00 0.01 -0.01 16 6 -0.01 0.02 -0.01 0.04 -0.06 0.02 0.00 0.01 -0.01 17 1 0.19 0.08 -0.04 0.02 -0.05 0.07 -0.15 -0.10 -0.03 18 1 0.03 0.02 0.00 0.23 0.02 -0.13 0.14 0.00 -0.13 19 1 -0.03 -0.01 0.07 -0.13 -0.18 0.05 -0.15 -0.09 0.16 20 1 0.03 0.01 -0.02 0.04 0.04 -0.04 0.08 0.22 -0.05 21 1 -0.06 0.12 0.12 -0.07 -0.27 -0.17 0.02 0.15 0.11 22 1 0.00 -0.14 0.02 -0.05 0.23 0.00 0.01 -0.20 0.00 23 1 0.01 -0.06 -0.01 0.01 -0.03 0.00 -0.02 0.16 0.01 24 1 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 25 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.10 -0.17 -0.02 26 1 -0.05 -0.01 -0.06 -0.06 -0.01 -0.08 0.16 -0.08 0.20 27 1 0.03 -0.05 0.08 0.03 -0.05 0.09 -0.03 0.05 -0.21 28 1 -0.07 -0.01 -0.06 -0.07 -0.02 -0.05 0.03 0.06 -0.15 29 1 0.08 0.02 -0.02 -0.32 -0.07 0.09 0.04 0.01 -0.01 30 1 -0.04 -0.03 0.02 0.14 0.13 -0.06 -0.03 -0.02 0.01 31 1 0.02 -0.02 0.00 -0.06 0.08 -0.02 0.03 0.00 0.00 32 1 0.00 0.00 0.09 -0.02 0.00 -0.34 0.00 0.00 0.07 33 1 0.02 -0.03 0.02 -0.06 0.11 -0.13 0.01 -0.03 0.00 34 1 0.03 -0.04 -0.10 -0.11 0.15 0.37 0.02 -0.03 -0.07 35 8 0.01 0.00 -0.05 0.02 0.01 -0.05 0.02 0.00 -0.13 36 6 -0.01 0.02 -0.03 0.00 0.01 0.03 0.03 -0.02 -0.06 37 1 0.03 -0.03 0.05 -0.09 0.04 -0.04 0.10 -0.03 -0.04 38 6 0.03 -0.02 0.00 0.00 -0.01 -0.04 0.01 0.01 0.04 39 6 0.01 -0.05 0.01 -0.02 -0.04 -0.01 0.03 -0.09 0.01 40 8 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.05 0.04 0.03 41 1 -0.03 0.04 -0.09 0.10 -0.05 0.03 -0.11 0.04 -0.03 42 6 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 43 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 44 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 45 6 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.01 46 1 0.01 -0.01 0.03 0.00 0.02 0.01 0.02 -0.04 0.00 47 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 48 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 49 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 50 1 -0.03 0.02 0.01 -0.03 0.01 0.02 0.03 -0.01 -0.01 51 1 -0.04 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.03 -0.03 52 1 -0.02 0.03 -0.03 0.00 -0.01 -0.01 -0.01 0.02 0.00 53 6 0.01 -0.01 0.02 -0.01 0.01 0.00 0.02 -0.01 0.00 54 6 0.02 -0.02 0.04 0.01 0.00 0.01 -0.02 0.00 -0.02 55 6 -0.04 0.03 -0.07 -0.01 -0.01 -0.02 0.02 0.01 0.06 56 6 0.03 -0.03 0.06 0.02 0.00 0.01 -0.05 -0.01 -0.04 57 1 -0.19 0.13 -0.32 -0.03 0.02 -0.05 0.08 -0.07 0.14 58 6 -0.03 0.02 -0.04 0.00 -0.01 -0.02 0.00 0.02 0.05 59 1 0.23 -0.16 0.38 0.06 -0.06 0.08 -0.16 0.14 -0.25 60 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 61 1 -0.23 0.16 -0.36 -0.04 0.04 -0.10 0.12 -0.13 0.29 62 1 0.19 -0.13 0.32 0.05 -0.02 0.03 -0.15 0.08 -0.12 63 1 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.08 -0.06 0.09 70 71 72 A A A Frequencies -- 887.5408 897.3947 900.6154 Red. masses -- 3.0126 2.3860 1.8701 Frc consts -- 1.3982 1.1321 0.8937 IR Inten -- 13.2722 117.1079 20.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.09 -0.03 -0.02 0.03 0.03 2 8 -0.03 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.01 3 6 0.01 -0.01 0.00 0.05 -0.09 0.03 -0.01 0.04 0.00 4 8 -0.02 -0.02 -0.01 0.09 0.08 0.04 -0.04 -0.04 -0.03 5 6 -0.01 0.00 -0.01 0.00 0.02 -0.06 0.00 -0.01 0.03 6 8 -0.01 0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 7 6 -0.01 -0.02 0.03 -0.04 -0.05 0.04 0.00 0.01 0.00 8 8 -0.01 0.04 -0.03 0.00 0.06 -0.02 -0.01 -0.01 -0.01 9 6 0.00 -0.01 0.03 -0.06 0.00 0.03 0.03 0.00 0.00 10 8 0.01 0.02 -0.02 0.02 0.10 -0.08 0.00 -0.03 0.02 11 6 0.01 0.01 0.00 -0.01 -0.05 0.01 0.00 0.04 0.00 12 6 0.02 0.01 0.00 -0.05 0.01 0.01 0.03 -0.01 -0.01 13 6 0.04 0.01 -0.01 -0.08 0.00 0.04 0.05 -0.01 -0.03 14 6 0.02 -0.03 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 15 6 0.00 -0.01 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 16 6 0.01 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 17 1 0.06 0.03 0.01 0.20 0.21 -0.29 -0.09 -0.09 0.13 18 1 -0.02 0.00 0.03 -0.36 0.03 0.20 0.13 -0.02 -0.07 19 1 -0.01 -0.03 -0.02 0.07 0.03 -0.07 -0.04 -0.05 0.02 20 1 -0.03 -0.06 0.00 -0.03 -0.22 0.03 -0.03 0.06 -0.01 21 1 -0.03 -0.09 -0.05 -0.17 -0.09 0.04 0.06 0.00 -0.04 22 1 -0.01 0.10 0.00 0.00 0.07 0.01 0.00 0.03 0.00 23 1 0.01 -0.05 0.00 -0.01 0.09 0.00 0.00 -0.03 0.00 24 1 -0.02 -0.01 0.01 0.07 -0.06 -0.03 -0.04 0.03 0.01 25 1 -0.03 0.05 0.01 0.08 -0.15 -0.02 -0.06 0.10 0.01 26 1 -0.06 0.02 -0.08 0.13 -0.07 0.17 -0.08 0.06 -0.10 27 1 0.01 -0.02 0.09 -0.01 0.02 -0.15 -0.01 -0.01 0.06 28 1 -0.03 -0.02 0.03 0.01 0.05 -0.16 0.01 -0.03 0.12 29 1 -0.07 -0.01 0.02 -0.09 -0.02 0.01 0.01 0.00 0.00 30 1 0.04 0.03 -0.01 0.04 0.03 -0.02 0.00 0.00 0.01 31 1 -0.01 0.02 0.00 -0.07 -0.01 0.01 0.03 0.01 -0.01 32 1 0.00 0.00 -0.09 -0.01 0.00 -0.10 0.01 0.00 0.00 33 1 -0.02 0.03 -0.01 -0.02 0.02 -0.07 0.00 0.01 0.04 34 1 -0.03 0.04 0.10 -0.03 0.04 0.11 0.00 0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 36 6 0.07 -0.08 -0.18 -0.04 0.05 -0.02 -0.07 0.10 -0.05 37 1 0.39 -0.12 -0.08 0.11 -0.12 0.25 0.19 -0.21 0.46 38 6 -0.03 0.08 0.19 0.05 -0.04 0.02 0.11 -0.08 0.04 39 6 0.02 0.01 0.01 -0.05 -0.04 0.00 0.06 0.01 0.01 40 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 41 1 -0.48 0.21 -0.03 -0.10 0.11 -0.21 -0.21 0.24 -0.44 42 6 -0.03 0.01 0.03 0.00 0.02 -0.02 -0.01 0.04 -0.05 43 6 -0.03 -0.06 -0.08 0.00 0.02 0.00 -0.01 0.03 0.01 44 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 45 6 0.01 -0.05 -0.10 0.00 0.01 0.02 0.00 0.02 0.03 46 1 0.06 -0.18 -0.04 0.03 -0.03 0.07 0.06 -0.08 0.15 47 6 0.07 0.04 0.02 -0.01 -0.01 0.00 -0.03 -0.03 0.01 48 1 -0.07 0.11 -0.09 0.04 -0.07 0.06 0.05 -0.12 0.09 49 6 -0.03 0.01 0.04 0.02 -0.02 0.01 0.03 -0.03 0.01 50 1 0.21 -0.13 -0.04 -0.05 0.06 -0.03 -0.08 0.08 -0.02 51 1 0.03 0.11 -0.11 -0.05 0.03 -0.02 -0.11 0.08 -0.05 52 1 -0.01 0.03 0.07 -0.05 0.08 -0.08 -0.09 0.16 -0.15 53 6 0.06 -0.03 0.01 0.01 0.00 0.02 0.02 -0.01 0.05 54 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 55 6 -0.01 0.10 0.03 0.01 -0.02 0.01 0.01 -0.03 0.00 56 6 -0.06 -0.07 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 57 1 -0.07 0.02 -0.09 0.00 -0.01 0.01 -0.01 0.00 -0.02 58 6 -0.04 0.10 0.06 0.01 -0.02 0.00 0.02 -0.03 -0.01 59 1 -0.05 0.14 0.08 -0.06 0.03 -0.12 -0.07 0.02 -0.13 60 6 0.03 -0.01 -0.05 -0.01 0.01 -0.01 -0.02 0.01 -0.01 61 1 -0.11 -0.04 0.06 0.08 -0.04 0.11 0.08 -0.04 0.11 62 1 -0.11 0.00 0.21 0.01 0.01 -0.06 0.03 0.00 -0.05 63 1 0.08 -0.08 0.04 0.04 -0.02 0.08 0.06 -0.02 0.11 73 74 75 A A A Frequencies -- 919.7892 938.2446 940.7025 Red. masses -- 3.5511 1.5847 1.5071 Frc consts -- 1.7701 0.8219 0.7858 IR Inten -- 52.5504 12.9781 13.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.05 0.01 0.01 -0.03 0.02 0.00 0.00 2 8 -0.02 0.00 0.02 0.01 0.00 0.00 -0.02 -0.01 0.00 3 6 -0.04 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.01 4 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.03 0.02 0.02 5 6 -0.10 0.09 -0.13 -0.04 0.03 -0.02 -0.02 0.01 -0.01 6 8 -0.01 -0.06 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.04 0.10 -0.10 0.04 0.01 0.00 0.02 0.01 -0.01 8 8 0.10 0.08 0.18 0.00 0.00 0.01 0.01 0.01 0.02 9 6 -0.01 -0.10 -0.12 0.03 -0.02 0.01 -0.01 -0.01 -0.01 10 8 -0.07 -0.02 0.06 -0.02 -0.01 0.01 -0.01 0.01 0.00 11 6 0.01 -0.01 0.00 0.01 -0.04 -0.04 -0.01 0.06 0.07 12 6 0.01 0.01 0.00 0.00 0.04 0.05 -0.01 -0.06 -0.09 13 6 0.00 0.01 0.00 -0.02 0.05 -0.01 0.02 -0.07 0.02 14 6 0.10 -0.02 0.04 -0.06 -0.02 0.05 -0.02 -0.01 0.04 15 6 -0.08 -0.06 0.03 0.07 0.05 0.04 0.04 0.02 0.04 16 6 0.07 0.02 -0.04 -0.06 -0.05 -0.07 -0.03 -0.03 -0.05 17 1 0.10 0.01 0.02 0.00 -0.01 0.01 0.05 0.02 -0.01 18 1 0.16 0.03 -0.07 0.06 0.01 -0.04 0.02 0.01 0.02 19 1 -0.12 0.23 -0.09 -0.02 0.10 0.00 -0.02 0.03 0.00 20 1 0.15 0.28 0.06 0.05 0.04 0.01 0.03 0.02 0.01 21 1 -0.05 0.01 0.11 -0.01 -0.10 -0.06 -0.04 -0.03 0.01 22 1 -0.03 -0.40 -0.05 -0.02 0.05 0.00 -0.01 -0.03 0.00 23 1 0.01 -0.04 0.00 0.10 -0.16 0.06 -0.17 0.27 -0.10 24 1 0.00 -0.01 0.00 -0.04 0.14 0.05 0.08 -0.26 -0.08 25 1 0.00 0.00 0.01 0.06 -0.14 0.07 -0.10 0.23 -0.12 26 1 -0.02 -0.01 -0.02 0.08 -0.14 0.11 -0.14 0.22 -0.20 27 1 0.03 -0.03 0.06 0.14 -0.13 0.13 -0.21 0.21 -0.20 28 1 -0.03 -0.01 -0.03 -0.11 0.02 -0.25 0.15 -0.03 0.37 29 1 -0.19 -0.06 0.09 0.20 0.06 -0.22 0.10 0.03 -0.14 30 1 -0.07 -0.01 0.04 0.26 0.03 -0.22 0.18 0.02 -0.15 31 1 -0.08 -0.01 0.02 -0.29 -0.12 0.03 -0.22 -0.09 0.03 32 1 -0.13 -0.01 0.16 0.19 -0.03 -0.27 0.11 -0.02 -0.18 33 1 0.02 -0.16 -0.42 0.00 0.10 0.33 0.00 0.06 0.16 34 1 -0.10 -0.08 0.09 0.16 0.02 -0.28 0.09 0.02 -0.15 35 8 0.00 0.01 0.07 0.01 0.00 0.02 0.00 0.00 0.00 36 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 -0.06 0.11 0.02 -0.02 0.03 0.04 -0.03 0.05 38 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 39 6 -0.11 -0.01 -0.02 -0.06 0.00 -0.01 -0.03 -0.01 -0.01 40 8 0.04 -0.03 -0.03 0.02 -0.02 -0.01 0.01 0.00 0.00 41 1 -0.08 0.07 -0.08 -0.03 0.03 -0.03 0.02 -0.02 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 43 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 44 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 46 1 0.02 -0.04 0.03 0.03 -0.05 0.04 -0.04 0.06 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 -0.03 0.02 0.03 -0.05 0.04 -0.04 0.07 -0.06 49 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 50 1 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.02 -0.04 0.03 51 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 52 1 -0.02 0.03 -0.02 -0.03 0.04 -0.04 0.04 -0.06 0.05 53 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 947.8798 957.5163 966.1443 Red. masses -- 1.4264 2.7870 1.4060 Frc consts -- 0.7551 1.5055 0.7732 IR Inten -- 3.6738 71.4541 1.0050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 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 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.08 -0.05 -0.03 0.01 -0.01 0.00 6 8 0.00 0.00 0.00 -0.08 -0.01 -0.03 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.13 0.02 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.03 0.09 0.05 0.00 0.01 0.00 9 6 0.00 0.00 0.00 -0.09 0.01 -0.09 -0.01 0.00 -0.01 10 8 0.00 0.00 0.00 0.05 0.01 0.01 0.01 0.00 0.00 11 6 0.00 -0.01 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 12 6 0.00 0.01 0.02 0.01 0.00 0.03 0.00 0.00 0.00 13 6 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.07 -0.03 0.08 0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.02 -0.04 -0.06 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 -0.06 -0.02 0.03 -0.01 -0.01 0.01 18 1 0.00 0.00 -0.01 -0.07 -0.03 0.02 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.03 -0.28 -0.10 0.02 -0.04 -0.01 20 1 0.00 0.01 0.00 -0.12 -0.03 0.02 -0.01 -0.01 0.00 21 1 0.00 -0.01 -0.01 0.06 0.32 0.20 0.01 0.05 0.02 22 1 0.00 0.01 0.00 0.07 -0.32 -0.03 0.01 -0.04 0.00 23 1 0.04 -0.07 0.02 0.05 -0.09 0.03 0.00 -0.02 0.00 24 1 -0.02 0.07 0.02 -0.05 0.12 0.03 -0.01 -0.01 0.00 25 1 0.02 -0.05 0.03 0.02 -0.04 0.05 -0.01 0.02 0.00 26 1 0.03 -0.05 0.05 0.03 -0.03 0.05 -0.01 0.01 -0.01 27 1 0.05 -0.06 0.05 0.03 -0.02 0.03 0.00 0.00 0.01 28 1 -0.03 0.01 -0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.01 -0.14 0.00 0.00 -0.01 30 1 -0.01 0.00 0.01 0.23 0.04 -0.19 0.02 0.00 -0.02 31 1 0.01 0.01 0.00 -0.39 -0.13 0.06 -0.04 -0.01 0.01 32 1 0.00 0.00 0.01 0.04 -0.02 -0.22 0.00 0.00 -0.02 33 1 0.00 0.00 0.00 0.00 0.02 -0.09 0.00 0.00 -0.02 34 1 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.01 35 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 36 6 -0.03 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.02 37 1 0.12 -0.13 0.24 -0.12 0.10 -0.17 0.04 -0.04 0.06 38 6 0.03 -0.02 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.03 39 6 0.00 0.00 0.00 0.18 -0.04 0.06 0.01 0.00 0.00 40 8 0.00 -0.01 0.00 -0.06 0.05 0.04 0.00 0.01 0.00 41 1 0.03 -0.01 -0.01 -0.04 0.03 -0.07 0.14 -0.11 0.18 42 6 -0.03 0.04 -0.04 0.00 0.01 -0.01 0.01 -0.01 0.01 43 6 0.04 -0.06 0.06 0.01 0.00 0.01 -0.01 0.01 -0.01 44 6 0.04 -0.07 0.06 0.00 -0.01 0.00 -0.01 0.01 -0.01 45 6 -0.02 0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 46 1 -0.24 0.36 -0.26 -0.02 0.05 -0.03 0.03 -0.06 0.05 47 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.25 0.36 -0.32 -0.03 0.03 -0.03 0.04 -0.05 0.04 49 6 -0.03 0.05 -0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 50 1 0.09 -0.16 0.14 -0.01 0.00 0.02 -0.02 0.03 -0.03 51 1 0.01 -0.04 0.05 0.00 -0.01 0.01 0.01 -0.01 0.01 52 1 0.21 -0.30 0.27 0.01 -0.03 0.02 -0.03 0.04 -0.04 53 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 -0.05 54 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.04 -0.02 0.07 55 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.05 -0.04 0.08 56 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 57 1 -0.04 0.03 -0.07 0.05 -0.02 0.07 -0.25 0.17 -0.40 58 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.02 -0.03 59 1 -0.03 0.01 -0.07 0.04 -0.03 0.06 -0.24 0.16 -0.44 60 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.04 0.03 -0.07 61 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.06 0.04 -0.12 62 1 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.11 -0.08 0.19 63 1 0.04 -0.03 0.08 -0.04 0.03 -0.07 0.25 -0.19 0.40 79 80 81 A A A Frequencies -- 988.4998 994.1197 1000.9832 Red. masses -- 2.4198 1.7734 1.9598 Frc consts -- 1.3931 1.0326 1.1569 IR Inten -- 24.4598 160.6912 55.6759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.03 -0.03 0.05 0.03 0.03 0.07 2 8 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.04 0.01 -0.01 3 6 0.04 -0.01 -0.01 0.06 0.00 0.06 -0.04 0.01 -0.02 4 8 -0.02 -0.02 0.00 0.02 0.02 -0.01 0.06 0.05 0.06 5 6 -0.08 0.15 -0.02 -0.01 0.02 0.06 -0.03 0.01 -0.04 6 8 0.00 -0.07 -0.02 -0.02 -0.04 -0.03 0.02 0.02 0.02 7 6 0.01 0.02 0.00 0.04 0.03 -0.02 -0.01 -0.03 0.00 8 8 0.04 0.04 0.05 0.01 0.04 0.03 0.00 -0.03 -0.01 9 6 0.01 -0.06 0.04 -0.02 -0.02 -0.02 0.01 0.01 0.04 10 8 -0.02 0.05 -0.02 -0.04 0.01 0.00 0.02 0.01 -0.02 11 6 0.00 0.00 0.02 -0.03 0.02 -0.05 -0.05 0.03 -0.09 12 6 0.00 0.01 -0.01 0.02 -0.04 0.03 0.05 -0.07 0.03 13 6 0.00 0.01 0.02 -0.01 -0.03 -0.06 -0.03 -0.08 -0.10 14 6 -0.04 -0.07 -0.03 -0.03 -0.05 -0.01 0.01 0.03 0.01 15 6 0.02 -0.01 -0.06 0.01 0.00 -0.04 0.00 -0.01 0.03 16 6 -0.05 0.00 0.03 -0.03 -0.03 0.02 0.01 0.03 -0.02 17 1 -0.04 0.00 -0.03 0.09 0.07 -0.04 0.03 0.00 0.11 18 1 -0.09 -0.03 0.02 -0.15 -0.01 0.12 0.13 0.03 0.04 19 1 -0.33 0.31 0.07 -0.08 -0.01 0.06 -0.07 0.10 -0.01 20 1 0.03 0.08 0.04 0.03 0.17 0.00 0.01 -0.13 -0.01 21 1 -0.13 -0.28 -0.10 -0.09 -0.05 0.04 0.00 -0.06 -0.05 22 1 -0.08 0.11 0.01 -0.05 -0.08 0.00 0.01 0.12 0.01 23 1 -0.03 0.05 -0.02 0.09 -0.08 0.07 0.14 -0.13 0.12 24 1 0.03 -0.07 -0.02 -0.09 0.29 0.06 -0.16 0.52 0.11 25 1 0.00 0.01 -0.02 0.06 -0.13 0.08 0.09 -0.21 0.14 26 1 -0.02 0.00 -0.03 0.01 0.03 0.03 -0.04 0.08 -0.04 27 1 0.00 -0.01 0.02 -0.02 0.02 0.00 -0.07 0.06 0.02 28 1 -0.03 0.00 -0.04 0.08 -0.03 0.18 0.14 -0.07 0.37 29 1 -0.02 -0.01 0.09 0.00 -0.01 0.05 -0.06 -0.01 -0.02 30 1 -0.07 0.00 0.08 -0.05 0.00 0.05 0.07 0.04 -0.05 31 1 0.27 0.10 -0.05 0.17 0.06 -0.03 -0.11 -0.01 0.01 32 1 0.07 -0.01 0.00 0.06 -0.01 -0.12 -0.04 0.01 0.16 33 1 0.00 0.04 0.26 -0.02 0.07 0.17 0.03 -0.08 -0.09 34 1 0.06 0.00 -0.10 0.03 0.04 0.01 0.00 -0.06 -0.08 35 8 -0.01 0.00 -0.07 0.00 -0.02 -0.03 0.00 0.01 -0.01 36 6 0.03 -0.01 0.03 -0.02 0.01 -0.04 0.01 -0.01 0.02 37 1 -0.23 0.20 -0.32 0.26 -0.22 0.34 -0.11 0.10 -0.17 38 6 0.02 -0.03 0.00 -0.03 0.03 -0.03 0.01 -0.01 0.01 39 6 0.16 -0.09 0.07 0.06 0.07 0.00 -0.03 -0.07 0.02 40 8 -0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 41 1 -0.15 0.12 -0.22 0.28 -0.23 0.37 -0.10 0.08 -0.13 42 6 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 43 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 44 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 45 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 46 1 -0.01 0.05 -0.04 0.03 -0.07 0.07 -0.04 0.06 -0.06 47 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 48 1 -0.03 0.02 -0.03 0.02 0.00 0.01 0.03 -0.06 0.05 49 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 50 1 -0.02 0.01 0.02 -0.02 0.04 -0.05 0.05 -0.08 0.08 51 1 -0.01 0.00 -0.01 0.03 -0.05 0.05 -0.05 0.08 -0.08 52 1 0.01 -0.05 0.03 -0.01 0.04 -0.03 0.00 -0.01 0.00 53 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 54 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 55 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 56 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 57 1 -0.02 0.03 -0.06 0.04 -0.03 0.05 0.01 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 59 1 -0.05 0.02 -0.09 0.05 -0.01 0.06 -0.04 0.02 -0.06 60 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 61 1 -0.03 0.02 -0.05 0.01 -0.01 0.02 -0.04 0.03 -0.06 62 1 0.02 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.01 0.04 63 1 0.06 -0.03 0.08 -0.06 0.03 -0.07 0.03 -0.02 0.04 82 83 84 A A A Frequencies -- 1004.6078 1007.2167 1012.7528 Red. masses -- 1.4088 1.3695 1.7029 Frc consts -- 0.8377 0.8186 1.0291 IR Inten -- 0.8073 36.5071 20.6085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 0.00 -0.01 0.02 -0.04 0.01 2 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 3 6 -0.01 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.03 4 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.02 5 6 -0.01 0.00 -0.02 -0.02 0.00 -0.01 0.04 -0.05 0.06 6 8 0.00 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.02 0.03 0.01 8 8 0.00 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.05 -0.02 9 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.01 0.00 -0.05 10 8 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.02 0.02 11 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 -0.04 -0.02 0.01 12 6 0.01 0.00 0.00 -0.01 0.02 -0.01 0.03 0.00 0.00 13 6 0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 14 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.03 -0.02 -0.02 15 6 0.00 -0.01 0.02 0.04 -0.08 0.04 0.04 -0.07 -0.02 16 6 0.00 0.03 -0.01 -0.03 0.09 -0.03 -0.05 0.02 0.01 17 1 -0.01 -0.01 0.02 -0.04 -0.02 0.00 0.08 0.07 -0.08 18 1 0.03 0.00 -0.01 -0.01 -0.01 -0.02 -0.12 0.01 0.10 19 1 -0.04 0.03 0.00 -0.09 0.01 0.00 0.20 -0.17 -0.01 20 1 -0.01 -0.04 -0.01 -0.03 -0.02 -0.04 -0.01 0.17 -0.01 21 1 0.00 -0.03 -0.03 -0.01 -0.07 -0.05 0.00 0.09 0.08 22 1 0.00 0.05 0.01 -0.03 0.09 0.01 0.01 -0.15 -0.02 23 1 0.01 0.00 0.01 -0.02 0.03 -0.02 -0.01 0.15 0.02 24 1 -0.01 0.04 0.01 0.03 -0.09 -0.02 0.06 0.06 -0.02 25 1 0.01 -0.02 0.01 -0.01 0.04 -0.02 0.10 -0.16 -0.02 26 1 -0.01 0.01 -0.02 0.00 -0.02 0.00 -0.06 0.02 -0.08 27 1 0.00 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 0.09 28 1 0.00 -0.01 0.03 -0.04 0.01 -0.08 -0.02 -0.03 0.06 29 1 -0.07 -0.01 0.00 -0.40 -0.07 0.05 -0.31 -0.06 0.11 30 1 0.07 0.04 -0.04 0.33 0.23 -0.14 0.17 0.17 -0.03 31 1 -0.07 0.01 0.00 -0.15 0.13 -0.04 0.12 0.18 -0.08 32 1 -0.02 0.01 0.12 -0.02 0.02 0.41 0.06 0.00 0.09 33 1 0.02 -0.05 -0.05 0.07 -0.17 -0.01 0.02 -0.01 0.20 34 1 0.00 -0.05 -0.07 0.06 -0.18 -0.34 0.08 -0.04 -0.19 35 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 36 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.04 37 1 0.00 -0.01 0.01 0.13 -0.11 0.17 -0.19 0.16 -0.25 38 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.02 -0.02 0.03 39 6 0.00 -0.02 0.01 0.04 -0.01 0.02 -0.05 0.10 -0.05 40 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 -0.01 41 1 -0.02 0.01 -0.02 0.14 -0.12 0.18 -0.21 0.17 -0.27 42 6 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 43 6 -0.03 0.06 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 44 6 0.04 -0.07 0.04 -0.01 0.02 -0.01 0.00 -0.01 0.00 45 6 0.04 -0.07 0.06 -0.01 0.01 -0.01 0.00 0.00 0.01 46 1 0.17 -0.25 0.22 -0.03 0.03 -0.02 0.01 0.02 -0.01 47 6 -0.04 0.06 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 48 1 -0.21 0.30 -0.27 0.05 -0.07 0.07 -0.03 0.02 -0.03 49 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 50 1 -0.24 0.38 -0.33 0.05 -0.08 0.06 -0.02 0.02 -0.02 51 1 0.21 -0.33 0.30 -0.04 0.05 -0.04 0.00 0.00 -0.01 52 1 0.03 -0.05 0.05 -0.01 0.03 -0.03 0.01 -0.04 0.03 53 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 55 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 56 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.06 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 59 1 0.00 0.00 0.01 0.04 -0.02 0.05 -0.07 0.05 -0.10 60 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 61 1 0.00 0.00 0.01 0.03 -0.02 0.05 -0.07 0.06 -0.11 62 1 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.05 -0.04 0.07 63 1 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 -0.01 0.05 85 86 87 A A A Frequencies -- 1013.8681 1018.4425 1023.7091 Red. masses -- 1.3818 1.8951 4.8693 Frc consts -- 0.8369 1.1582 3.0066 IR Inten -- 13.7208 11.7718 25.8450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.00 0.01 0.01 -0.03 0.01 2 8 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 0.01 0.01 0.00 -0.01 0.00 -0.01 0.05 0.00 0.04 4 8 -0.01 0.02 -0.03 0.01 0.01 0.00 -0.01 -0.01 -0.02 5 6 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.03 0.00 0.02 6 8 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 7 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.02 8 8 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.02 -0.04 -0.01 9 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 0.03 10 8 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.01 11 6 -0.10 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.08 0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 14 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.03 15 6 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.02 0.03 16 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 0.01 -0.02 17 1 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.03 0.03 -0.05 18 1 -0.04 0.00 0.04 0.02 0.01 0.02 -0.11 -0.01 0.05 19 1 -0.06 0.02 0.00 0.06 -0.02 -0.01 -0.09 -0.03 0.02 20 1 0.00 -0.01 -0.02 0.00 0.00 0.02 -0.01 0.10 -0.05 21 1 0.01 -0.04 -0.04 0.01 0.05 0.03 -0.04 -0.12 -0.06 22 1 -0.03 0.05 0.01 0.02 -0.05 -0.01 -0.07 0.09 0.02 23 1 -0.06 0.49 0.03 0.01 0.03 0.01 0.00 0.01 0.00 24 1 0.20 0.05 -0.07 0.00 0.06 0.00 0.01 0.00 0.00 25 1 0.25 -0.40 -0.11 0.03 -0.06 0.00 0.01 -0.01 0.00 26 1 -0.23 0.03 -0.31 -0.04 0.02 -0.06 0.01 0.01 0.01 27 1 0.09 -0.13 0.38 0.00 -0.01 0.06 0.00 0.00 -0.01 28 1 -0.17 -0.08 0.03 -0.01 -0.02 0.05 0.01 0.01 0.00 29 1 0.12 0.02 -0.06 -0.06 -0.01 0.04 0.10 0.02 -0.08 30 1 -0.04 -0.06 0.00 0.01 0.03 0.01 0.01 -0.04 -0.04 31 1 -0.08 -0.08 0.04 0.07 0.05 -0.02 -0.15 -0.09 0.04 32 1 -0.03 0.00 -0.02 0.03 0.00 -0.02 -0.05 0.01 0.06 33 1 0.00 -0.01 -0.11 0.00 0.02 0.09 0.01 -0.05 -0.17 34 1 -0.03 0.01 0.07 0.02 0.01 -0.03 -0.04 -0.03 0.04 35 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 36 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 37 1 0.04 -0.04 0.06 -0.03 0.01 -0.02 0.01 0.01 -0.02 38 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.02 0.00 0.01 -0.02 0.00 0.00 0.03 0.06 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 1 0.04 -0.03 0.05 0.01 -0.01 0.02 0.05 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 43 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.25 0.21 0.07 44 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.22 -0.25 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 46 1 -0.02 0.00 0.00 0.00 -0.01 0.00 0.16 0.32 0.14 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.02 48 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.06 -0.29 -0.21 49 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.22 0.00 0.19 50 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.13 0.04 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.09 52 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.29 0.09 0.13 53 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 54 6 0.00 0.00 0.00 0.01 0.08 0.13 0.01 -0.01 0.01 55 6 0.00 0.00 0.00 -0.11 -0.08 -0.06 0.00 0.01 -0.01 56 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 -0.01 57 1 0.00 -0.01 0.01 -0.26 0.28 -0.32 -0.05 0.03 -0.10 58 6 0.00 0.00 0.00 0.04 -0.01 0.09 0.01 -0.02 0.02 59 1 0.00 0.00 0.00 0.13 -0.25 0.27 0.05 -0.02 0.08 60 6 0.00 0.00 0.00 0.08 0.01 -0.09 -0.02 0.01 -0.01 61 1 0.00 0.00 0.00 0.16 -0.13 0.23 0.02 0.00 0.02 62 1 0.01 -0.01 0.01 -0.26 0.21 -0.43 -0.08 0.05 -0.13 63 1 -0.01 0.00 -0.01 0.20 -0.09 0.10 0.04 -0.04 0.09 88 89 90 A A A Frequencies -- 1023.8507 1024.7602 1030.4125 Red. masses -- 2.8859 2.2548 1.3208 Frc consts -- 1.7824 1.3951 0.8263 IR Inten -- 134.9708 60.2347 0.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 2 8 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 3 6 0.09 0.01 0.07 0.06 0.00 0.05 -0.01 0.00 0.00 4 8 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 6 -0.05 -0.01 0.04 -0.03 -0.01 0.03 0.00 0.00 0.00 6 8 -0.04 -0.02 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 7 6 0.06 0.02 -0.04 0.04 0.02 -0.03 0.00 0.00 0.00 8 8 -0.03 -0.07 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 9 6 0.03 -0.01 0.05 0.02 -0.01 0.03 0.00 0.00 0.00 10 8 -0.06 0.01 -0.01 -0.04 0.00 -0.01 0.01 0.00 0.00 11 6 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 6 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.05 0.04 0.04 0.03 0.03 0.03 0.00 0.00 0.00 15 6 -0.02 0.03 0.05 -0.01 0.02 0.03 0.00 0.00 0.00 16 6 0.05 0.02 -0.02 0.03 0.01 -0.02 0.00 0.00 0.00 17 1 0.06 0.06 -0.09 0.04 0.04 -0.07 -0.01 -0.01 0.01 18 1 -0.20 -0.02 0.08 -0.14 -0.01 0.07 0.02 0.00 -0.01 19 1 -0.14 -0.06 0.04 -0.10 -0.05 0.03 0.01 0.01 0.00 20 1 -0.02 0.18 -0.09 -0.01 0.13 -0.06 0.00 -0.02 0.01 21 1 -0.07 -0.18 -0.08 -0.05 -0.12 -0.05 0.01 0.02 0.01 22 1 -0.11 0.13 0.03 -0.08 0.08 0.02 0.01 -0.01 0.00 23 1 0.01 -0.09 -0.01 0.02 -0.07 0.00 0.00 0.01 0.00 24 1 -0.03 -0.02 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 25 1 -0.04 0.07 0.02 -0.02 0.03 0.02 0.00 0.00 0.00 26 1 0.07 -0.01 0.10 0.04 0.00 0.06 -0.01 0.00 -0.01 27 1 -0.03 0.04 -0.11 -0.02 0.03 -0.07 0.00 0.00 0.01 28 1 0.05 0.03 -0.02 0.04 0.01 0.01 -0.01 0.00 0.00 29 1 0.14 0.04 -0.12 0.09 0.02 -0.08 -0.01 0.00 0.01 30 1 0.02 -0.06 -0.07 0.02 -0.04 -0.05 0.00 0.00 0.00 31 1 -0.25 -0.14 0.07 -0.16 -0.09 0.04 0.01 0.01 0.00 32 1 -0.09 0.01 0.09 -0.06 0.01 0.06 0.00 0.00 -0.01 33 1 0.02 -0.08 -0.28 0.01 -0.05 -0.18 0.00 0.00 0.02 34 1 -0.06 -0.04 0.06 -0.04 -0.03 0.04 0.00 0.00 0.00 35 8 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 36 6 0.01 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 37 1 -0.11 0.06 -0.10 -0.11 0.11 -0.17 0.03 -0.03 0.05 38 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 39 6 0.05 0.12 -0.03 0.03 0.08 -0.02 0.00 -0.01 0.00 40 8 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 -0.09 0.06 -0.10 -0.08 0.07 -0.12 0.03 -0.03 0.04 42 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 6 -0.03 -0.03 -0.01 -0.05 -0.04 -0.01 0.01 0.02 -0.01 44 6 0.00 0.03 0.03 0.00 0.05 0.05 -0.01 0.01 -0.03 45 6 0.00 0.01 0.02 0.01 0.00 0.02 0.03 -0.05 0.04 46 1 -0.03 -0.03 -0.04 -0.03 -0.06 -0.05 0.07 -0.08 0.09 47 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.04 -0.06 0.05 48 1 0.02 0.03 0.04 0.02 0.05 0.05 0.09 -0.16 0.11 49 6 0.02 0.01 -0.03 0.03 0.01 -0.05 -0.06 0.08 -0.05 50 1 -0.01 0.04 -0.02 -0.02 0.06 -0.03 -0.19 0.30 -0.27 51 1 -0.03 0.03 -0.05 -0.03 0.03 -0.07 -0.23 0.35 -0.32 52 1 0.07 -0.06 0.02 0.08 -0.08 0.02 0.27 -0.43 0.40 53 6 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 54 6 -0.05 0.15 0.05 0.05 -0.13 -0.02 0.00 0.00 0.00 55 6 -0.08 -0.15 0.02 0.05 0.12 -0.04 0.00 0.00 0.00 56 6 -0.01 -0.04 0.01 0.01 0.03 0.00 0.00 0.00 0.00 57 1 0.10 0.11 0.22 -0.12 -0.04 -0.28 -0.01 0.00 -0.01 58 6 -0.03 0.05 -0.02 0.05 -0.06 0.05 0.00 0.00 0.00 59 1 -0.15 -0.11 -0.20 0.16 0.05 0.25 0.00 0.00 0.00 60 6 0.14 -0.01 -0.06 -0.12 0.03 0.01 0.00 0.00 0.01 61 1 -0.03 -0.01 -0.09 -0.01 0.04 0.02 0.02 -0.01 0.03 62 1 0.16 -0.06 0.22 -0.24 0.13 -0.39 0.01 -0.01 0.02 63 1 0.06 0.05 -0.19 0.08 -0.11 0.35 -0.02 0.01 -0.03 91 92 93 A A A Frequencies -- 1039.2604 1061.2773 1065.2955 Red. masses -- 1.3392 2.2004 2.1517 Frc consts -- 0.8522 1.4602 1.4387 IR Inten -- 5.5831 0.7662 10.9124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 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 -0.01 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 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.01 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 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 18 1 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 0.01 20 1 0.00 -0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.01 21 1 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 26 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 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 0.01 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 0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 37 1 0.07 -0.06 0.09 0.06 -0.02 0.01 0.01 0.00 -0.03 38 6 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 0.01 -0.01 39 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.05 -0.04 0.07 -0.01 -0.01 0.05 0.00 -0.01 0.02 42 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.02 -0.04 -0.06 -0.01 0.01 0.02 44 6 0.00 0.00 0.00 0.06 0.03 -0.02 -0.02 -0.01 0.00 45 6 0.00 0.00 0.00 0.06 0.13 0.10 -0.02 -0.04 -0.03 46 1 0.00 0.00 0.02 0.15 -0.14 -0.30 -0.06 0.04 0.12 47 6 0.00 0.00 0.00 -0.09 -0.13 -0.08 0.02 0.04 0.03 48 1 0.01 -0.01 0.01 0.35 0.14 -0.11 -0.13 -0.06 0.04 49 6 0.00 0.00 0.00 -0.12 0.01 0.09 0.05 0.00 -0.03 50 1 -0.01 0.01 -0.01 0.43 0.26 0.01 -0.16 -0.09 0.00 51 1 -0.01 0.02 0.00 0.07 -0.29 -0.37 -0.05 0.10 0.15 52 1 0.01 -0.01 0.02 -0.13 0.02 0.11 0.05 0.00 -0.03 53 6 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 54 6 -0.04 0.05 -0.05 -0.02 -0.01 0.01 -0.06 -0.04 0.01 55 6 -0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.03 0.05 0.04 56 6 0.04 -0.04 0.08 0.03 0.06 0.01 0.05 0.16 0.04 57 1 0.24 -0.12 0.40 -0.09 -0.05 0.05 -0.29 -0.16 0.12 58 6 0.02 -0.01 0.04 -0.01 -0.06 -0.02 -0.03 -0.16 -0.06 59 1 0.04 -0.07 0.09 -0.07 0.07 0.07 -0.23 0.20 0.19 60 6 -0.02 0.03 -0.08 0.04 -0.01 -0.03 0.13 -0.01 -0.08 61 1 -0.29 0.20 -0.48 -0.05 0.13 0.08 -0.19 0.37 0.27 62 1 -0.15 0.11 -0.25 -0.12 -0.12 0.03 -0.35 -0.35 0.09 63 1 0.26 -0.17 0.38 0.04 -0.02 -0.04 0.13 0.00 -0.10 94 95 96 A A A Frequencies -- 1070.2463 1088.4504 1103.5821 Red. masses -- 3.6580 3.0560 5.7435 Frc consts -- 2.4686 2.1331 4.1213 IR Inten -- 101.9431 55.6452 146.7639 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.08 -0.06 0.12 -0.14 -0.16 -0.17 -0.33 2 8 0.00 0.00 0.05 0.01 -0.03 0.09 0.07 0.09 0.34 3 6 -0.02 -0.05 0.08 0.12 -0.09 0.26 -0.09 0.06 -0.11 4 8 0.01 0.01 -0.01 -0.03 0.00 -0.09 0.02 0.01 0.10 5 6 0.03 -0.03 -0.14 -0.05 0.00 0.02 0.06 0.04 0.07 6 8 0.05 0.02 0.06 0.01 0.01 0.01 -0.06 -0.03 -0.05 7 6 -0.04 0.12 0.18 0.02 -0.07 0.00 -0.03 0.00 -0.06 8 8 -0.03 -0.05 -0.11 0.01 0.02 0.01 0.00 0.00 0.02 9 6 0.16 -0.08 -0.10 -0.02 0.05 -0.02 0.01 -0.02 0.04 10 8 -0.16 0.07 0.05 0.02 0.03 -0.03 0.02 -0.02 0.00 11 6 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 -0.02 0.00 -0.06 12 6 -0.01 -0.02 0.00 -0.03 -0.05 0.01 0.02 -0.04 -0.05 13 6 0.02 0.01 -0.02 0.07 0.05 -0.03 0.06 -0.02 -0.04 14 6 -0.01 0.06 -0.02 -0.01 0.01 -0.01 0.02 -0.04 0.02 15 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 16 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 17 1 0.14 0.03 -0.02 -0.13 -0.21 0.29 0.18 0.13 -0.40 18 1 0.03 0.00 -0.08 0.15 -0.12 -0.48 -0.30 0.04 0.01 19 1 0.30 -0.25 -0.26 -0.13 0.12 0.07 0.02 0.01 0.06 20 1 -0.15 0.60 0.14 0.07 -0.30 0.01 -0.04 0.01 -0.07 21 1 -0.07 -0.21 0.01 -0.12 0.07 0.13 0.13 -0.03 -0.13 22 1 0.11 -0.02 -0.09 0.02 -0.05 0.00 -0.01 0.09 0.01 23 1 0.02 0.04 0.02 0.04 0.13 0.06 0.10 -0.09 0.07 24 1 0.02 0.07 0.00 0.07 0.13 -0.02 -0.07 0.28 0.05 25 1 0.05 -0.09 0.00 0.14 -0.24 0.00 0.04 -0.10 0.06 26 1 0.02 0.03 0.03 0.08 0.06 0.11 -0.08 0.12 -0.14 27 1 -0.04 0.04 -0.07 -0.07 0.08 -0.18 -0.08 0.08 -0.06 28 1 0.07 0.01 0.07 0.15 0.03 0.09 0.09 -0.03 0.19 29 1 -0.01 0.00 -0.01 -0.06 -0.01 0.02 0.08 0.02 -0.02 30 1 -0.01 0.00 0.00 0.03 0.03 0.00 -0.02 -0.04 -0.01 31 1 -0.02 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.05 0.02 32 1 -0.01 0.00 -0.04 0.01 0.00 -0.04 -0.01 0.00 0.09 33 1 -0.01 0.03 -0.02 -0.01 0.02 0.02 0.02 -0.06 -0.02 34 1 -0.01 0.03 0.04 0.00 0.02 0.02 0.00 -0.05 -0.05 35 8 -0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 37 1 0.03 -0.01 0.01 -0.02 0.03 -0.05 0.03 -0.02 0.04 38 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.08 -0.11 0.05 -0.05 0.00 -0.02 0.05 0.07 0.00 40 8 -0.03 0.03 0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 41 1 0.04 -0.04 0.06 -0.02 0.02 -0.03 0.01 -0.01 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 51 1 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 56 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 1 -0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.03 0.04 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 0.01 0.02 -0.01 0.01 0.00 0.03 -0.01 -0.02 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 1 -0.01 0.02 0.03 0.00 0.00 0.02 0.02 -0.01 -0.03 62 1 -0.03 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 63 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.04 -0.01 97 98 99 A A A Frequencies -- 1120.9632 1124.3587 1145.1459 Red. masses -- 1.5725 1.5977 2.3995 Frc consts -- 1.1642 1.1900 1.8539 IR Inten -- 14.2555 2.3920 64.6634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.07 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.01 0.02 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.11 -0.08 -0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.14 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.07 0.10 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.20 -0.15 0.22 18 1 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.11 -0.25 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.28 -0.25 -0.13 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 0.49 -0.08 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.31 -0.27 0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.25 -0.06 0.10 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.06 0.00 24 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.07 27 1 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.05 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.02 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.05 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 36 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 1 -0.18 -0.04 0.02 0.01 -0.01 0.04 0.01 0.00 0.01 38 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 41 1 -0.11 -0.05 0.07 -0.06 -0.07 0.07 0.00 0.00 0.01 42 6 0.04 0.04 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 43 6 -0.09 -0.03 0.03 0.04 0.01 -0.02 0.00 0.00 0.00 44 6 0.05 -0.03 -0.08 -0.03 0.01 0.03 0.00 0.00 0.00 45 6 0.01 -0.04 -0.05 0.00 0.02 0.02 0.00 0.00 0.00 46 1 -0.25 0.09 0.31 0.12 -0.05 -0.16 0.01 -0.01 -0.01 47 6 -0.07 -0.04 0.00 0.04 0.02 -0.01 0.00 0.00 0.00 48 1 0.35 0.08 -0.18 -0.17 -0.04 0.08 -0.01 0.00 0.00 49 6 0.04 0.06 0.04 -0.02 -0.03 -0.01 0.00 0.00 0.00 50 1 0.18 0.02 -0.11 -0.05 0.00 0.04 0.00 0.00 0.00 51 1 -0.19 0.05 0.20 0.10 -0.04 -0.11 0.01 0.00 -0.01 52 1 0.24 0.40 0.28 -0.12 -0.19 -0.13 0.00 -0.01 0.00 53 6 0.01 0.03 0.00 0.04 0.05 0.00 0.00 0.00 0.00 54 6 0.03 -0.03 -0.03 0.07 -0.04 -0.06 0.00 0.00 0.00 55 6 -0.04 -0.02 0.02 -0.09 -0.04 0.04 0.00 0.00 0.00 56 6 -0.03 -0.03 0.00 -0.06 -0.05 0.01 0.00 0.00 0.00 57 1 0.14 0.04 -0.09 0.32 0.09 -0.18 0.01 0.00 0.01 58 6 0.01 -0.02 -0.02 0.02 -0.05 -0.03 0.00 0.00 0.00 59 1 -0.14 0.05 0.10 -0.31 0.13 0.23 -0.01 0.01 0.01 60 6 0.01 0.04 0.01 0.03 0.07 0.02 0.00 0.00 0.00 61 1 -0.09 0.02 0.07 -0.22 0.07 0.17 0.00 0.00 0.00 62 1 0.10 0.02 -0.05 0.16 0.01 -0.09 0.01 0.00 0.00 63 1 0.06 0.24 0.07 0.14 0.53 0.15 0.00 0.02 0.01 100 101 102 A A A Frequencies -- 1147.4825 1153.9236 1183.3592 Red. masses -- 4.2663 2.8472 3.0437 Frc consts -- 3.3097 2.2337 2.5112 IR Inten -- 261.2549 34.6241 73.3373 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.04 -0.04 -0.01 0.00 -0.03 0.03 0.00 2 8 0.00 -0.02 -0.04 0.02 0.01 0.03 0.05 0.00 0.02 3 6 -0.03 -0.08 0.00 0.05 -0.01 -0.08 0.18 -0.07 -0.04 4 8 0.01 0.01 0.01 0.00 0.01 0.02 0.01 0.02 0.01 5 6 0.19 0.23 0.19 -0.08 0.09 0.02 0.02 -0.02 0.01 6 8 -0.15 -0.11 -0.16 -0.01 -0.08 -0.03 -0.01 0.02 0.00 7 6 -0.02 0.01 0.06 0.14 -0.01 0.18 -0.07 -0.06 -0.07 8 8 -0.04 0.01 -0.09 -0.03 -0.03 -0.11 0.02 0.02 0.04 9 6 0.06 -0.03 -0.04 -0.09 0.03 -0.10 0.14 0.04 -0.04 10 8 -0.04 0.03 0.01 0.02 -0.03 0.04 -0.15 0.05 0.02 11 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.07 0.03 -0.05 12 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.08 0.02 -0.05 13 6 0.02 0.02 -0.01 -0.05 -0.03 0.02 -0.17 -0.05 0.09 14 6 0.07 -0.12 0.05 -0.06 0.10 -0.06 0.00 -0.01 0.00 15 6 -0.01 0.05 0.02 0.04 -0.04 0.05 0.00 0.00 0.00 16 6 0.00 0.07 -0.01 0.05 -0.03 0.03 -0.01 0.00 0.00 17 1 0.07 -0.01 0.20 -0.13 -0.05 -0.02 -0.25 -0.15 0.06 18 1 0.15 -0.02 -0.11 -0.09 -0.04 -0.03 -0.26 -0.17 -0.23 19 1 0.54 0.16 0.11 -0.19 0.24 0.09 0.09 0.00 0.01 20 1 0.04 -0.09 0.09 0.24 -0.08 0.25 -0.04 -0.23 -0.06 21 1 -0.04 -0.09 0.01 -0.21 0.16 0.28 0.20 0.09 -0.08 22 1 0.11 0.01 -0.05 0.21 -0.24 -0.06 -0.03 0.09 -0.02 23 1 -0.01 0.08 0.01 0.01 -0.11 -0.01 0.05 -0.31 -0.02 24 1 0.05 -0.01 -0.02 -0.08 0.01 0.03 -0.20 0.00 0.07 25 1 0.04 -0.07 -0.03 -0.05 0.08 0.04 -0.11 0.16 0.14 26 1 0.05 0.00 0.08 -0.08 0.00 -0.11 -0.19 0.04 -0.28 27 1 -0.01 0.01 -0.07 0.01 -0.02 0.11 -0.01 -0.01 0.25 28 1 0.05 0.02 -0.01 -0.07 -0.04 0.03 -0.16 -0.11 0.13 29 1 0.19 0.04 -0.06 -0.15 -0.02 -0.07 0.00 0.00 0.01 30 1 -0.04 -0.11 -0.04 0.21 0.11 -0.10 0.00 0.00 0.01 31 1 -0.07 -0.15 0.06 -0.20 0.06 -0.01 0.02 0.00 0.00 32 1 -0.03 0.02 0.29 -0.09 0.00 -0.10 0.01 0.00 -0.01 33 1 0.07 -0.16 -0.07 -0.04 0.08 -0.15 0.00 0.00 0.02 34 1 -0.02 -0.13 -0.13 -0.07 0.08 0.26 0.01 0.00 -0.01 35 8 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.07 -0.09 -0.04 0.02 0.03 0.00 -0.03 -0.02 -0.03 40 8 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 0.00 41 1 -0.01 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 -0.01 51 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 52 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.03 -0.04 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 63 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.09 0.03 103 104 105 A A A Frequencies -- 1186.5496 1187.2952 1198.8284 Red. masses -- 1.1219 1.1303 2.2439 Frc consts -- 0.9307 0.9387 1.9001 IR Inten -- 0.3343 1.0727 60.6688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.06 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.07 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.04 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.15 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.07 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.08 0.02 17 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.13 0.04 0.15 18 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.04 -0.07 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.21 0.34 0.12 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.18 0.12 -0.17 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.14 -0.04 -0.15 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.07 0.04 23 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.11 0.02 24 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.03 -0.02 25 1 0.00 0.00 0.00 0.00 0.01 0.01 0.05 -0.08 -0.04 26 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.06 0.00 0.10 27 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.11 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.04 -0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.05 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.19 -0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.19 -0.07 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.02 -0.28 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.16 -0.18 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 0.31 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 41 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 0.05 0.11 0.00 0.00 0.01 0.01 -0.01 -0.01 47 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.20 0.08 -0.06 -0.02 -0.01 0.00 0.02 0.01 -0.01 49 6 -0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.42 0.16 -0.13 -0.01 0.00 0.00 -0.01 0.00 0.00 51 1 -0.25 0.21 0.42 0.00 0.00 -0.01 -0.01 0.01 0.02 52 1 -0.28 -0.48 -0.33 0.00 0.01 0.00 0.00 0.00 0.00 53 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 0.17 0.09 -0.07 0.00 0.01 -0.01 58 6 0.00 0.00 0.00 0.04 0.02 -0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.10 0.08 0.09 0.01 -0.01 -0.01 60 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 61 1 -0.01 0.01 0.01 -0.33 0.27 0.32 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.41 0.20 -0.16 -0.02 -0.01 0.01 63 1 0.00 -0.01 0.00 -0.14 -0.60 -0.17 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1213.3679 1215.8672 1220.9509 Red. masses -- 1.1340 2.4235 1.4018 Frc consts -- 0.9836 2.1109 1.2312 IR Inten -- 10.3492 133.0829 3.9266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.04 -0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 0.09 0.19 0.00 0.01 0.01 4 8 0.00 0.00 0.00 0.01 -0.01 -0.09 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.06 0.01 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.11 0.00 0.04 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.05 0.05 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.38 -0.10 -0.41 -0.04 -0.01 -0.03 18 1 -0.01 0.00 0.00 0.24 0.21 0.26 0.02 0.02 0.03 19 1 -0.01 0.00 0.00 0.25 0.21 0.06 0.02 0.01 0.00 20 1 0.00 0.00 0.01 -0.08 0.13 -0.05 -0.01 0.01 -0.01 21 1 0.00 0.00 0.00 -0.05 -0.10 -0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.09 0.01 0.03 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.02 -0.20 -0.03 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 -0.10 -0.08 0.03 -0.01 0.00 0.00 25 1 0.00 0.00 0.00 -0.07 0.11 0.06 -0.01 0.01 0.00 26 1 0.00 0.00 -0.01 -0.09 0.02 -0.15 -0.01 0.00 -0.01 27 1 0.01 -0.01 0.00 0.00 -0.01 0.18 0.00 0.00 0.01 28 1 0.00 0.00 0.00 -0.08 -0.07 0.10 -0.01 0.00 -0.01 29 1 0.01 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.08 0.07 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.07 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.01 -0.05 0.00 -0.08 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 -0.02 0.04 -0.08 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 -0.03 0.02 0.10 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 37 1 0.15 0.04 -0.05 0.05 0.02 -0.03 -0.03 0.03 0.03 38 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 39 6 0.00 0.00 0.00 -0.06 -0.08 0.03 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.14 0.06 -0.10 0.00 0.00 0.00 0.12 0.03 -0.12 42 6 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.08 -0.02 0.04 43 6 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.02 0.03 44 6 0.05 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 45 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.01 -0.03 46 1 0.22 -0.18 -0.37 0.00 0.00 -0.01 -0.08 0.06 0.13 47 6 -0.01 0.02 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 48 1 0.48 0.19 -0.14 0.02 0.01 -0.01 0.02 0.02 0.01 49 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.41 -0.16 0.12 -0.02 -0.01 0.01 0.21 0.06 -0.09 51 1 -0.16 0.15 0.28 -0.01 0.01 0.02 0.15 -0.08 -0.20 52 1 0.01 0.04 0.04 0.00 0.00 0.00 0.02 0.04 0.03 53 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 0.06 0.01 -0.03 54 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.04 0.01 -0.02 55 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.05 -0.03 -0.04 56 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 57 1 0.17 0.09 -0.07 -0.01 -0.02 0.04 0.25 0.12 -0.10 58 6 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.05 0.00 0.03 59 1 0.08 -0.07 -0.08 -0.04 0.03 0.04 0.28 -0.22 -0.25 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 1 -0.07 0.06 0.07 0.03 -0.02 -0.04 -0.32 0.22 0.29 62 1 -0.09 -0.05 0.03 0.07 0.03 -0.03 -0.44 -0.19 0.18 63 1 0.00 0.03 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 109 110 111 A A A Frequencies -- 1229.2951 1241.9782 1246.7507 Red. masses -- 1.9966 2.6147 1.7367 Frc consts -- 1.7777 2.3763 1.5905 IR Inten -- 7.3302 106.2996 152.3725 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 0.02 0.02 0.05 -0.01 2 8 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.05 -0.05 -0.01 3 6 0.00 0.00 -0.01 0.03 -0.01 -0.09 -0.15 0.02 0.05 4 8 0.00 -0.01 0.00 -0.02 -0.05 0.03 0.02 -0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.01 11 6 0.00 -0.01 0.00 0.00 -0.07 -0.02 0.03 -0.01 0.00 12 6 0.00 -0.02 -0.01 0.01 -0.13 -0.04 0.04 -0.02 -0.01 13 6 -0.01 0.05 0.01 -0.04 0.31 0.07 -0.11 0.07 0.02 14 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.02 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 17 1 -0.01 0.00 -0.01 -0.26 -0.06 -0.19 0.51 0.17 0.31 18 1 0.01 0.00 0.00 0.18 0.10 0.16 -0.44 -0.27 -0.37 19 1 -0.01 0.00 0.00 -0.03 -0.04 -0.01 -0.06 0.07 0.04 20 1 0.00 0.00 0.00 0.02 -0.04 0.01 -0.03 0.09 -0.01 21 1 0.01 0.00 0.00 0.05 0.04 -0.02 -0.03 -0.04 0.00 22 1 0.00 0.00 0.00 -0.04 -0.04 0.01 0.08 0.05 -0.01 23 1 0.02 -0.03 0.01 0.10 -0.18 0.07 0.00 -0.13 -0.02 24 1 0.01 -0.02 -0.01 0.09 -0.10 -0.06 -0.03 -0.12 0.00 25 1 0.03 -0.05 0.00 0.15 -0.28 0.03 0.00 0.01 0.01 26 1 0.01 0.04 0.00 0.05 0.30 0.03 -0.02 0.06 -0.06 27 1 -0.04 0.02 0.00 -0.25 0.18 -0.06 -0.06 0.03 0.12 28 1 0.05 -0.01 0.08 0.26 -0.04 0.41 -0.01 -0.06 0.18 29 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 0.01 -0.01 31 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.00 -0.03 34 1 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 36 6 0.00 0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 37 1 -0.22 0.00 0.15 0.06 -0.01 0.01 0.08 0.02 -0.03 38 6 0.00 -0.07 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 39 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 0.01 40 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 1 0.08 -0.03 -0.10 -0.06 -0.02 0.06 0.04 0.01 -0.02 42 6 -0.13 -0.03 0.07 0.03 0.01 -0.01 -0.01 0.00 0.00 43 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 44 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 46 1 0.06 -0.05 -0.12 0.00 -0.01 0.02 -0.02 0.01 0.03 47 6 0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.32 0.14 -0.08 -0.07 -0.03 0.02 0.00 0.00 0.00 49 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.03 0.01 -0.01 51 1 0.09 -0.02 -0.08 -0.03 0.01 0.03 0.01 -0.01 -0.02 52 1 0.02 0.05 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 53 6 0.17 0.04 -0.08 -0.03 -0.01 0.01 -0.01 -0.01 0.01 54 6 -0.04 -0.04 0.00 0.01 0.01 0.00 0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.54 -0.31 0.21 0.13 0.06 -0.03 0.03 0.03 -0.02 58 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.24 0.20 0.22 0.06 -0.05 -0.06 0.00 0.00 0.00 60 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 61 1 0.01 -0.08 -0.05 -0.03 0.03 0.03 0.00 0.00 0.00 62 1 0.15 0.12 -0.04 -0.06 -0.03 0.02 0.00 0.00 0.00 63 1 0.00 -0.10 -0.04 0.00 0.02 0.01 0.00 0.02 0.00 112 113 114 A A A Frequencies -- 1252.6924 1257.1067 1278.2097 Red. masses -- 2.9207 1.5817 2.7413 Frc consts -- 2.7004 1.4727 2.6389 IR Inten -- 209.9545 35.0951 206.9206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.03 0.05 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 5 6 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.02 6 8 -0.05 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.04 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.04 8 8 -0.03 -0.06 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.06 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 -0.03 0.00 0.01 0.01 -0.01 0.04 -0.01 0.06 14 6 0.30 0.19 -0.08 0.00 -0.01 0.00 0.00 0.11 0.32 15 6 -0.05 -0.05 0.01 0.00 0.00 0.00 0.00 -0.04 -0.11 16 6 -0.12 -0.08 0.03 0.00 0.00 0.00 0.00 -0.02 -0.05 17 1 0.05 0.02 0.03 -0.04 -0.01 -0.02 0.07 0.03 0.02 18 1 -0.05 -0.03 -0.04 0.06 0.03 0.04 -0.16 -0.06 -0.05 19 1 -0.03 0.11 0.04 0.00 -0.02 -0.01 -0.16 0.15 0.06 20 1 -0.07 -0.01 -0.09 0.01 -0.01 0.00 0.03 -0.22 0.02 21 1 0.01 -0.02 -0.03 0.01 0.01 0.00 0.08 0.06 -0.01 22 1 -0.06 -0.02 0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.02 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.01 0.04 24 1 -0.02 0.02 0.01 0.01 0.00 -0.01 -0.02 0.10 0.01 25 1 -0.02 0.03 0.00 0.01 -0.02 -0.01 0.00 -0.04 0.05 26 1 -0.01 -0.02 -0.01 0.02 0.00 0.02 -0.03 0.03 -0.04 27 1 0.02 -0.01 0.01 -0.01 0.01 -0.02 -0.03 0.04 -0.07 28 1 -0.03 0.00 -0.03 0.01 0.01 0.00 0.00 0.01 -0.06 29 1 -0.30 -0.06 0.14 0.01 0.00 0.00 0.04 -0.05 0.30 30 1 -0.20 -0.07 0.17 0.00 0.00 0.00 -0.11 0.19 0.20 31 1 -0.22 -0.05 0.00 0.00 0.00 0.00 0.38 0.14 -0.09 32 1 0.33 -0.06 -0.14 0.00 0.00 0.01 0.09 0.01 -0.32 33 1 -0.07 0.19 0.49 0.00 0.00 -0.01 -0.03 -0.08 -0.27 34 1 0.21 0.28 -0.08 0.00 -0.01 0.00 0.15 -0.07 -0.30 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.00 0.00 37 1 0.02 0.01 -0.01 0.44 0.13 -0.23 -0.01 -0.01 0.01 38 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 39 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 0.01 -0.01 0.47 0.18 -0.30 0.02 0.01 -0.01 42 6 -0.01 0.00 0.00 -0.11 -0.04 0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.04 0.03 0.06 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.08 0.06 0.17 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 48 1 0.01 0.01 0.00 0.12 0.06 -0.02 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.19 0.05 -0.09 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.15 -0.08 -0.20 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.05 0.07 0.04 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.09 -0.05 0.03 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.05 0.04 0.05 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 0.10 0.07 -0.03 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 59 1 -0.01 0.01 0.01 -0.12 0.09 0.09 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 61 1 0.01 -0.01 -0.01 0.16 -0.09 -0.13 0.00 0.00 0.00 62 1 0.02 0.01 -0.01 0.19 0.06 -0.08 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.03 0.09 0.02 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1283.1755 1306.6064 1307.7415 Red. masses -- 2.3982 1.6162 3.4693 Frc consts -- 2.3266 1.6256 3.4957 IR Inten -- 45.3198 13.9332 81.9779 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.02 -0.02 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.06 0.16 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 4 8 -0.03 -0.03 -0.03 0.00 0.01 -0.02 0.00 0.00 0.00 5 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 6 8 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.06 0.02 0.00 -0.08 -0.02 0.00 0.00 0.00 8 8 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 9 6 -0.02 -0.04 0.02 0.00 0.06 -0.02 0.00 0.00 0.00 10 8 0.00 -0.01 -0.02 0.02 -0.02 0.04 0.00 0.00 0.00 11 6 -0.04 0.00 -0.07 -0.02 0.00 -0.06 0.00 0.00 0.00 12 6 -0.03 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 13 6 0.11 -0.01 0.18 0.06 -0.02 0.16 -0.01 0.00 -0.01 14 6 -0.01 -0.04 -0.10 0.01 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.18 0.08 0.04 0.01 0.01 -0.03 -0.01 0.00 0.00 18 1 -0.40 -0.16 -0.12 0.11 0.03 0.03 0.00 0.00 0.00 19 1 0.12 -0.05 -0.03 0.13 0.23 0.05 0.00 -0.01 -0.01 20 1 0.19 -0.08 0.19 -0.29 0.25 -0.25 -0.01 0.00 -0.01 21 1 0.30 0.15 -0.12 -0.44 -0.19 0.18 -0.02 -0.01 0.01 22 1 -0.25 -0.12 0.06 0.41 0.16 -0.09 0.02 0.01 0.00 23 1 0.15 0.01 0.12 0.13 0.00 0.10 -0.01 -0.01 -0.01 24 1 -0.05 0.26 0.03 -0.06 0.17 0.02 0.00 -0.01 0.00 25 1 0.00 -0.11 0.15 -0.02 -0.06 0.16 0.00 0.00 0.00 26 1 -0.10 0.10 -0.11 -0.12 0.08 -0.13 0.00 0.01 0.00 27 1 -0.07 0.10 -0.19 -0.06 0.10 -0.13 0.00 0.00 0.01 28 1 -0.01 0.03 -0.16 -0.05 0.00 -0.14 0.00 0.00 0.01 29 1 0.00 0.02 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.04 -0.06 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.11 -0.04 0.03 0.00 -0.02 0.01 0.00 0.00 0.00 32 1 -0.04 0.00 0.11 0.01 0.00 0.02 0.00 0.00 0.00 33 1 0.02 0.02 0.08 0.01 -0.01 0.02 0.00 0.00 0.00 34 1 -0.06 0.01 0.10 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.01 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 36 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.13 0.01 -0.08 37 1 -0.03 -0.03 0.02 -0.03 -0.03 0.02 -0.17 -0.12 0.07 38 6 0.01 0.01 0.00 0.00 0.01 0.00 0.12 0.00 -0.09 39 6 -0.09 -0.09 0.05 0.03 0.01 -0.02 0.00 0.00 0.00 40 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 1 0.03 0.02 -0.01 0.04 0.02 -0.01 -0.25 -0.14 0.07 42 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.09 0.10 0.20 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.04 46 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.18 -0.18 -0.32 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.05 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.03 50 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.33 0.07 -0.15 51 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.05 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.15 0.14 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.06 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.05 57 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.04 0.01 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.23 -0.24 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 61 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.04 0.00 62 1 0.00 0.00 0.00 0.01 0.00 0.00 0.32 0.09 -0.16 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.03 118 119 120 A A A Frequencies -- 1328.0028 1330.9069 1332.9071 Red. masses -- 1.6582 1.8557 1.8672 Frc consts -- 1.7230 1.9367 1.9545 IR Inten -- 31.8236 2.7337 25.4466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.02 -0.01 0.01 0.02 0.00 0.01 2 8 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 3 6 0.08 0.08 -0.02 0.05 0.10 -0.01 0.04 0.08 -0.01 4 8 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 5 6 0.05 -0.13 -0.04 -0.07 0.06 0.01 -0.07 0.06 0.01 6 8 -0.02 0.04 -0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 7 6 -0.03 0.01 0.03 0.04 -0.06 -0.02 0.04 -0.05 -0.02 8 8 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 9 6 -0.02 0.00 -0.01 0.00 0.04 -0.01 0.00 0.03 -0.01 10 8 -0.01 -0.02 0.02 0.00 -0.03 0.02 0.00 -0.02 0.01 11 6 0.00 -0.01 0.03 0.00 -0.01 0.02 0.01 -0.01 0.03 12 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 0.02 -0.09 0.01 0.01 -0.05 -0.01 0.03 -0.07 14 6 0.03 -0.05 -0.01 0.00 0.02 0.02 0.00 0.02 0.01 15 6 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 16 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 -0.11 -0.06 -0.03 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 18 1 -0.28 -0.08 -0.04 -0.28 -0.09 -0.04 -0.27 -0.08 -0.04 19 1 -0.02 0.75 0.26 0.39 -0.16 -0.14 0.38 -0.22 -0.15 20 1 0.03 0.23 0.14 -0.21 0.03 -0.25 -0.17 -0.01 -0.23 21 1 -0.08 0.00 0.07 -0.12 -0.02 0.05 -0.09 -0.02 0.03 22 1 0.14 0.10 -0.04 0.14 0.01 -0.02 0.09 -0.01 -0.01 23 1 -0.06 0.01 -0.04 -0.04 0.02 -0.02 -0.06 0.00 -0.04 24 1 0.06 -0.06 -0.02 0.04 -0.02 -0.01 0.05 -0.05 -0.01 25 1 0.02 0.02 -0.10 0.01 0.02 -0.07 0.02 0.02 -0.09 26 1 0.08 -0.03 0.09 0.07 -0.05 0.07 0.06 0.01 0.07 27 1 0.03 -0.05 0.05 0.04 -0.06 0.03 0.00 -0.02 0.05 28 1 0.06 0.02 0.07 0.05 0.02 0.07 0.04 0.00 0.05 29 1 0.04 0.01 -0.02 -0.01 0.00 0.03 -0.01 -0.01 0.03 30 1 -0.01 -0.05 -0.03 -0.01 0.02 0.02 -0.01 0.02 0.02 31 1 0.01 -0.05 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 32 1 0.02 0.00 0.09 0.00 0.00 -0.03 0.01 0.00 -0.04 33 1 0.03 -0.04 0.07 -0.01 0.00 -0.02 -0.01 0.01 -0.02 34 1 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 36 6 0.00 -0.01 0.00 0.01 0.09 0.04 -0.02 -0.10 -0.05 37 1 -0.03 -0.02 0.01 0.35 0.22 -0.10 -0.38 -0.24 0.11 38 6 0.00 0.01 0.00 -0.02 -0.09 -0.05 0.01 0.10 0.05 39 6 -0.03 -0.03 -0.01 -0.02 -0.06 0.03 -0.02 -0.06 0.03 40 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 41 1 0.02 0.02 -0.01 -0.33 -0.23 0.13 0.34 0.24 -0.13 42 6 0.00 0.00 0.00 0.01 0.04 0.03 -0.01 -0.04 -0.04 43 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 44 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 45 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 46 1 0.00 0.00 0.01 0.04 -0.05 -0.08 -0.04 0.04 0.07 47 6 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.02 0.01 0.03 48 1 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.06 0.03 -0.01 49 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 50 1 0.00 0.00 0.00 0.12 0.04 -0.05 -0.12 -0.04 0.05 51 1 0.00 0.00 0.00 -0.04 0.04 0.08 0.05 -0.04 -0.08 52 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.02 53 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 54 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 55 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 56 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.03 -0.02 -0.02 57 1 0.00 0.00 -0.01 0.03 0.03 -0.02 -0.04 -0.03 0.01 58 6 0.00 0.00 0.00 0.03 0.03 -0.01 -0.03 -0.02 0.01 59 1 0.00 0.00 0.00 -0.06 0.06 0.06 0.05 -0.05 -0.05 60 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 61 1 0.00 0.00 0.00 0.08 -0.06 -0.07 -0.07 0.06 0.07 62 1 0.00 0.00 0.00 -0.12 -0.05 0.05 0.11 0.05 -0.05 63 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 121 122 123 A A A Frequencies -- 1345.6515 1354.0689 1364.8050 Red. masses -- 3.3411 1.4873 2.3887 Frc consts -- 3.5646 1.6067 2.6215 IR Inten -- 7.8412 27.0418 15.0880 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 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.09 0.02 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 -0.07 0.10 -0.06 0.00 0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 17 1 0.02 0.01 0.00 -0.11 -0.06 -0.03 0.01 0.00 0.01 18 1 -0.01 0.00 0.00 -0.17 -0.04 -0.03 -0.01 0.00 0.01 19 1 0.03 0.04 0.01 -0.35 -0.33 -0.03 -0.01 -0.02 0.00 20 1 -0.02 0.03 -0.01 0.16 -0.27 0.11 0.01 -0.02 0.00 21 1 0.03 0.03 -0.01 -0.39 -0.31 0.09 -0.02 -0.01 0.00 22 1 -0.03 -0.02 0.01 0.46 0.24 -0.12 0.03 0.01 -0.01 23 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.01 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 25 1 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 26 1 0.01 -0.02 0.00 0.02 0.00 0.02 0.01 -0.01 0.01 27 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 28 1 0.00 0.00 0.01 0.02 0.01 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.06 0.01 0.00 0.00 0.00 34 1 -0.01 -0.01 0.00 -0.01 0.03 0.05 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 36 6 0.05 0.06 0.00 0.00 0.00 0.00 -0.04 -0.01 0.02 37 1 0.48 0.21 -0.17 0.01 0.00 0.00 0.39 0.16 -0.17 38 6 -0.05 -0.06 0.01 0.00 0.00 0.00 -0.06 -0.03 0.02 39 6 0.00 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 -0.42 -0.24 0.23 -0.02 -0.01 0.01 0.22 0.07 -0.11 42 6 -0.03 -0.12 -0.11 0.00 0.00 0.00 0.05 0.03 -0.02 43 6 -0.06 0.04 0.10 -0.01 0.00 0.01 0.07 -0.04 -0.10 44 6 0.13 0.05 -0.04 0.01 0.00 0.00 -0.10 -0.03 0.05 45 6 0.11 0.05 -0.02 0.01 0.00 0.00 -0.08 -0.02 0.04 46 1 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.20 0.18 0.40 47 6 -0.07 0.05 0.10 0.00 0.00 0.01 0.03 -0.04 -0.07 48 1 -0.09 -0.05 0.03 -0.02 -0.01 0.01 0.29 0.13 -0.08 49 6 -0.06 -0.10 -0.07 0.00 -0.01 -0.01 0.06 0.10 0.07 50 1 -0.17 -0.05 0.06 0.00 0.00 0.00 -0.07 -0.01 0.04 51 1 0.04 -0.04 -0.07 0.00 0.00 0.00 0.01 -0.02 -0.03 52 1 0.09 0.16 0.11 0.01 0.01 0.01 -0.11 -0.19 -0.13 53 6 -0.01 0.13 0.06 0.00 0.00 0.00 0.04 0.05 0.00 54 6 -0.11 -0.05 0.04 0.00 0.00 0.00 -0.08 -0.03 0.04 55 6 0.07 -0.05 -0.06 0.00 0.00 0.00 0.07 -0.04 -0.06 56 6 0.07 -0.05 -0.07 0.00 0.00 0.00 0.05 -0.05 -0.05 57 1 0.10 0.06 -0.04 0.01 0.01 -0.01 0.18 0.11 -0.06 58 6 -0.09 -0.06 0.03 0.00 0.00 0.00 -0.08 -0.03 0.03 59 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.19 0.17 0.18 60 6 0.03 0.11 0.03 0.00 0.00 0.00 0.03 0.10 0.03 61 1 -0.05 0.05 0.05 0.01 0.00 -0.01 -0.03 0.01 0.02 62 1 0.14 0.06 -0.06 -0.01 0.00 0.00 0.02 0.02 0.00 63 1 -0.04 -0.18 -0.05 0.00 -0.01 0.00 -0.04 -0.17 -0.05 124 125 126 A A A Frequencies -- 1374.8476 1383.9743 1389.3365 Red. masses -- 1.3926 1.3159 1.3812 Frc consts -- 1.5509 1.4850 1.5708 IR Inten -- 5.5544 6.7711 16.1662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 -0.10 -0.05 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 0.03 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 17 1 -0.01 0.00 0.00 0.06 0.03 0.02 0.21 0.11 0.07 18 1 -0.01 0.00 0.00 0.04 0.01 0.01 0.21 0.05 0.06 19 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.59 0.11 -0.03 20 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.47 -0.16 0.42 21 1 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.16 -0.12 0.04 22 1 0.01 0.00 0.00 0.03 0.02 -0.01 0.09 0.09 -0.02 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.00 0.01 0.00 0.03 -0.04 0.03 0.03 -0.01 0.01 27 1 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.01 -0.01 0.05 28 1 0.00 0.00 -0.01 -0.01 0.00 0.04 -0.01 -0.01 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 36 6 0.07 0.04 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 -0.12 -0.03 0.06 0.31 0.12 -0.14 -0.02 0.00 0.01 38 6 0.02 0.01 0.00 -0.05 -0.03 0.02 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.02 0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.37 -0.16 0.20 0.05 0.01 -0.04 -0.02 -0.01 0.01 42 6 -0.04 -0.07 -0.04 0.03 0.01 -0.02 0.00 0.00 0.00 43 6 0.03 -0.01 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.04 0.02 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 46 1 -0.20 0.17 0.35 -0.04 0.03 0.07 0.00 0.00 -0.01 47 6 -0.01 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 48 1 0.42 0.17 -0.13 -0.02 -0.01 0.01 0.01 0.00 0.00 49 6 0.02 0.03 0.02 0.01 0.01 0.01 0.00 0.00 0.00 50 1 -0.30 -0.11 0.10 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.17 -0.12 -0.26 -0.04 0.02 0.05 0.00 0.00 -0.01 52 1 -0.12 -0.20 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.05 -0.02 0.02 0.02 0.07 0.02 0.00 0.00 0.00 54 6 0.02 0.00 -0.01 0.05 0.02 -0.02 0.00 0.00 0.00 55 6 -0.03 0.02 0.02 -0.04 0.03 0.04 0.00 0.00 0.00 56 6 -0.01 0.03 0.02 0.01 -0.02 -0.02 0.00 0.00 0.00 57 1 -0.03 -0.02 0.01 -0.43 -0.23 0.17 0.02 0.01 -0.01 58 6 0.04 0.01 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 59 1 0.11 -0.09 -0.10 0.31 -0.25 -0.28 -0.01 0.01 0.01 60 6 -0.01 -0.04 -0.01 -0.01 -0.06 -0.02 0.00 0.00 0.00 61 1 0.05 -0.02 -0.04 -0.20 0.16 0.19 0.01 -0.01 -0.01 62 1 0.00 -0.01 -0.01 0.28 0.13 -0.11 -0.02 -0.01 0.01 63 1 0.01 0.04 0.01 0.07 0.29 0.08 0.00 -0.01 0.00 127 128 129 A A A Frequencies -- 1397.6868 1403.8164 1413.6718 Red. masses -- 1.6422 1.4828 1.3671 Frc consts -- 1.8901 1.7217 1.6097 IR Inten -- 3.5213 63.2277 47.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 2 8 0.03 0.00 -0.03 0.00 0.00 -0.01 0.01 0.00 0.00 3 6 0.10 0.08 0.03 0.03 0.03 0.01 0.02 0.01 0.00 4 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.04 0.00 -0.01 0.03 0.03 0.00 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.02 0.03 0.03 -0.02 -0.06 -0.02 0.00 0.01 0.00 8 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.02 -0.01 0.02 0.01 0.01 0.01 0.00 10 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.00 0.01 0.00 0.06 -0.14 -0.01 12 6 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.02 -0.03 0.03 13 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.04 0.05 -0.03 14 6 -0.02 -0.01 0.00 0.03 0.01 -0.06 0.00 -0.01 -0.01 15 6 0.02 0.01 -0.01 -0.08 -0.03 0.05 0.02 0.01 0.00 16 6 0.01 0.00 -0.02 -0.03 0.02 0.13 0.00 0.01 0.03 17 1 0.53 0.29 0.16 0.10 0.06 0.03 0.06 0.02 0.04 18 1 0.44 0.11 0.13 0.07 0.02 0.02 0.05 0.02 0.03 19 1 -0.20 -0.01 0.02 -0.15 -0.09 -0.01 0.00 0.02 0.01 20 1 -0.22 -0.08 -0.24 0.07 0.26 0.12 -0.01 -0.04 -0.01 21 1 -0.04 0.00 0.04 -0.01 0.02 0.02 -0.05 -0.03 0.01 22 1 0.08 0.02 -0.03 0.01 0.05 0.00 -0.04 -0.03 0.01 23 1 -0.03 -0.07 -0.03 0.00 -0.03 0.00 0.00 0.54 -0.11 24 1 -0.03 -0.05 0.00 0.00 -0.03 -0.01 -0.10 0.41 0.23 25 1 0.03 -0.02 -0.01 0.02 -0.02 0.00 -0.39 0.39 0.03 26 1 0.14 -0.04 0.10 0.05 -0.01 0.04 -0.08 0.09 -0.06 27 1 -0.01 -0.07 0.18 0.00 -0.03 0.05 -0.05 0.10 -0.06 28 1 -0.01 -0.01 0.16 0.01 0.00 0.05 -0.02 -0.03 -0.10 29 1 -0.08 0.01 0.04 0.27 -0.02 -0.18 -0.11 0.01 0.00 30 1 -0.05 -0.06 0.04 0.20 0.13 -0.21 -0.06 -0.09 0.03 31 1 -0.06 -0.06 0.00 0.24 0.17 0.03 -0.07 -0.05 0.00 32 1 -0.04 -0.01 0.08 0.12 0.08 -0.38 0.00 0.03 -0.11 33 1 0.03 0.03 0.08 -0.11 -0.12 -0.37 -0.02 -0.04 -0.10 34 1 -0.06 0.01 0.07 0.25 -0.12 -0.32 0.05 -0.07 -0.09 35 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.07 -0.03 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.05 -0.05 -0.03 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 40 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 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 -0.01 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.05 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1413.7666 1423.4679 1424.6829 Red. masses -- 1.2903 1.3819 1.5452 Frc consts -- 1.5195 1.6498 1.8478 IR Inten -- 68.1310 70.2406 12.6467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 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 0.01 0.00 0.00 0.02 0.02 0.00 0.02 0.01 0.03 4 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 5 6 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.02 0.03 0.02 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 7 6 0.01 -0.01 0.01 0.01 0.05 0.02 0.01 -0.06 -0.05 8 8 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.09 -0.08 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 11 6 0.01 -0.04 0.00 0.00 0.03 0.03 0.00 -0.01 0.00 12 6 0.01 -0.01 0.01 0.06 -0.04 0.13 0.02 -0.01 0.03 13 6 -0.01 0.01 -0.01 -0.04 0.02 -0.05 -0.01 0.01 -0.02 14 6 0.02 0.02 0.02 0.00 -0.01 -0.02 -0.01 0.02 0.02 15 6 -0.11 -0.05 0.02 -0.01 0.00 0.01 0.02 0.00 -0.01 16 6 0.00 -0.02 -0.08 0.00 0.01 0.02 0.00 -0.01 -0.03 17 1 0.02 0.01 0.02 0.10 0.06 0.03 0.01 0.01 -0.01 18 1 0.03 0.01 0.01 0.07 0.01 0.02 0.01 0.00 0.00 19 1 -0.04 -0.02 -0.01 0.04 0.06 0.02 -0.05 -0.15 -0.04 20 1 -0.07 0.00 -0.07 -0.10 -0.19 -0.14 0.18 0.33 0.18 21 1 0.03 0.02 0.00 -0.04 -0.04 0.00 0.36 0.31 0.01 22 1 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.41 0.49 -0.14 23 1 0.00 0.14 -0.03 -0.11 -0.23 -0.06 0.00 0.02 0.00 24 1 -0.03 0.10 0.06 0.03 -0.11 -0.04 0.00 -0.01 0.00 25 1 -0.10 0.10 0.01 0.17 -0.11 -0.16 -0.01 0.01 0.01 26 1 -0.02 0.02 -0.01 -0.42 0.06 -0.33 -0.11 0.03 -0.08 27 1 -0.01 0.02 -0.01 0.01 0.24 -0.46 0.00 0.06 -0.12 28 1 -0.01 -0.01 -0.02 -0.08 -0.05 -0.37 -0.02 -0.01 -0.10 29 1 0.47 -0.05 -0.06 0.04 0.00 -0.01 -0.07 0.00 0.00 30 1 0.27 0.34 -0.20 0.04 0.01 -0.05 -0.06 -0.02 0.08 31 1 0.33 0.19 0.02 0.04 0.00 0.01 -0.07 0.02 -0.03 32 1 0.01 -0.08 0.32 0.01 0.02 -0.05 0.00 -0.03 0.09 33 1 0.06 0.10 0.27 -0.01 -0.02 -0.05 0.01 0.05 0.06 34 1 -0.12 0.19 0.24 0.03 -0.03 -0.05 -0.02 0.08 0.07 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.03 -0.06 -0.10 40 8 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 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 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1426.3670 1431.6890 1471.8130 Red. masses -- 1.7864 3.4972 1.0498 Frc consts -- 2.1413 4.2235 1.3399 IR Inten -- 21.1635 88.2158 1.8175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 0.02 -0.02 0.04 -0.10 -0.04 0.00 0.00 0.00 4 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.05 -0.02 0.04 0.00 -0.04 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.06 -0.15 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 8 8 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.10 0.01 -0.08 -0.08 0.01 0.00 0.00 0.00 10 8 0.01 -0.03 0.00 -0.03 0.04 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.02 0.05 0.01 -0.01 0.01 0.02 0.00 -0.01 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 0.01 -0.04 0.00 16 6 0.01 -0.01 -0.05 0.00 0.01 0.02 0.01 0.04 0.00 17 1 0.08 0.04 0.05 -0.01 -0.03 0.10 0.00 0.00 0.00 18 1 0.05 0.02 0.03 0.17 0.08 0.06 0.00 0.00 0.00 19 1 -0.20 -0.12 -0.03 0.17 0.11 -0.03 0.00 0.01 0.00 20 1 0.22 0.55 0.37 -0.13 0.25 -0.14 -0.01 0.00 -0.01 21 1 -0.23 -0.11 0.06 0.39 0.31 -0.02 0.00 0.00 0.00 22 1 -0.30 -0.19 0.11 0.37 0.38 -0.13 0.00 0.00 0.00 23 1 -0.05 -0.06 -0.04 0.01 0.04 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 25 1 0.05 -0.02 -0.07 -0.02 0.01 0.05 0.00 0.00 0.00 26 1 -0.11 0.02 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.02 -0.01 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 29 1 -0.11 0.00 0.04 -0.04 0.00 0.03 0.26 -0.03 -0.13 30 1 -0.09 -0.03 0.11 -0.02 -0.04 0.00 -0.13 0.27 0.37 31 1 -0.10 -0.01 -0.03 -0.01 -0.05 0.01 -0.33 0.33 -0.15 32 1 -0.02 -0.03 0.12 0.00 0.03 -0.11 -0.09 0.07 -0.28 33 1 0.03 0.05 0.10 0.00 -0.05 -0.06 0.17 -0.22 0.26 34 1 -0.07 0.06 0.10 0.02 -0.08 -0.08 -0.28 -0.37 0.05 35 8 0.01 0.00 -0.04 0.01 -0.01 -0.18 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.06 0.00 0.06 -0.12 0.14 0.32 0.00 0.00 0.00 40 8 0.01 -0.01 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.04 -0.01 0.01 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 0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1476.6431 1477.0455 1478.5576 Red. masses -- 1.0573 1.0545 1.0492 Frc consts -- 1.3583 1.3554 1.3515 IR Inten -- 2.0840 4.9104 2.1589 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 -0.01 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 0.00 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 0.01 0.01 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 -0.01 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 0.01 0.01 0.02 0.00 0.00 0.00 0.03 0.02 -0.03 12 6 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.02 13 6 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 14 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.02 0.02 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.04 -0.04 -0.04 0.00 0.00 0.00 21 1 -0.01 0.03 0.07 0.01 -0.01 -0.02 0.01 -0.05 -0.10 22 1 -0.04 0.07 -0.02 0.01 -0.03 0.00 0.07 -0.09 0.02 23 1 -0.24 -0.11 -0.22 -0.02 -0.02 -0.02 -0.04 0.25 -0.09 24 1 -0.15 0.13 0.13 -0.01 0.02 0.01 -0.40 -0.32 0.07 25 1 0.14 -0.07 -0.21 0.01 0.00 -0.03 0.04 -0.18 0.44 26 1 0.12 0.58 0.13 0.02 0.05 0.02 -0.16 0.16 -0.11 27 1 -0.20 0.04 0.38 -0.03 0.01 0.04 0.25 -0.28 -0.03 28 1 0.12 0.07 -0.39 0.00 0.00 -0.04 0.39 0.19 -0.05 29 1 0.01 0.00 0.04 -0.06 0.02 -0.42 0.00 0.00 0.00 30 1 0.01 0.01 -0.01 -0.15 -0.16 0.13 0.00 0.00 0.00 31 1 0.00 -0.03 0.01 -0.04 0.38 -0.10 0.00 0.00 0.00 32 1 -0.05 0.00 -0.01 0.51 -0.05 0.15 0.01 0.00 0.00 33 1 0.00 0.03 0.02 0.03 -0.31 -0.20 0.00 0.00 0.00 34 1 0.00 -0.03 -0.01 0.06 0.36 0.15 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.02 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 139 140 141 A A A Frequencies -- 1484.7511 1489.9053 1491.1300 Red. masses -- 1.0873 1.0998 2.2016 Frc consts -- 1.4123 1.4385 2.8842 IR Inten -- 10.3241 11.7616 9.5012 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 -0.01 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 -0.03 -0.04 -0.04 -0.01 -0.01 -0.01 15 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.01 17 1 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.02 -0.02 18 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 19 1 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 20 1 -0.02 -0.05 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 21 1 -0.15 0.21 0.63 0.01 -0.01 -0.04 -0.01 0.00 0.02 22 1 -0.49 0.47 -0.09 0.03 -0.03 0.01 -0.02 0.01 0.00 23 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.10 0.04 0.09 24 1 -0.04 -0.03 0.01 0.00 0.00 0.00 0.06 -0.08 -0.06 25 1 0.00 -0.02 0.04 0.00 0.00 0.00 -0.05 0.02 0.09 26 1 -0.06 -0.05 -0.05 0.01 0.01 0.01 0.01 0.00 0.01 27 1 0.10 -0.09 -0.06 -0.01 0.01 0.01 -0.02 0.02 0.00 28 1 0.09 0.04 0.06 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 29 1 0.02 0.00 0.00 0.30 -0.04 0.42 0.07 -0.01 0.09 30 1 0.00 0.02 0.02 0.02 0.45 0.26 0.00 0.10 0.06 31 1 -0.02 0.01 -0.01 -0.38 -0.20 -0.03 -0.09 -0.04 -0.01 32 1 0.04 0.00 0.02 0.20 -0.03 0.16 0.06 -0.01 0.04 33 1 -0.01 -0.01 -0.03 -0.10 0.00 -0.25 -0.03 0.00 -0.08 34 1 0.02 0.04 0.01 0.20 0.27 -0.02 0.06 0.08 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 -0.01 0.00 0.00 0.05 0.00 -0.03 37 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 0.01 38 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.04 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.08 -0.06 43 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.02 -0.04 44 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.06 45 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.02 0.07 46 1 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.13 0.18 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 -0.01 -0.08 48 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.08 0.05 49 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.06 -0.03 50 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.18 0.12 0.00 51 1 0.00 0.00 -0.01 0.02 -0.02 -0.04 -0.13 0.17 0.29 52 1 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 0.17 0.31 0.23 53 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.10 0.03 54 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 -0.04 55 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.02 0.03 56 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.02 0.06 57 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.10 -0.02 58 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 -0.02 -0.05 59 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.10 -0.16 -0.12 60 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.07 0.01 61 1 0.00 0.01 0.01 -0.02 0.03 0.03 0.18 -0.20 -0.19 62 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.14 -0.14 0.03 63 1 0.00 0.01 0.00 0.01 0.05 0.01 -0.07 -0.37 -0.11 142 143 144 A A A Frequencies -- 1496.7401 1498.8882 1499.4310 Red. masses -- 1.1229 1.0621 2.1340 Frc consts -- 1.4822 1.4059 2.8269 IR Inten -- 0.6523 14.2431 33.6446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 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 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 -0.01 -0.02 -0.06 0.00 0.00 0.00 0.01 0.00 -0.02 14 6 0.00 0.00 0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 -0.01 0.00 17 1 0.02 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 19 1 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.01 0.00 20 1 -0.01 -0.01 0.00 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 21 1 -0.03 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.02 22 1 -0.07 0.02 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 23 1 0.37 0.14 0.35 0.02 0.01 0.02 0.01 0.07 0.00 24 1 0.21 -0.33 -0.23 0.02 -0.02 -0.01 -0.09 -0.11 0.00 25 1 -0.17 0.06 0.38 -0.01 0.01 0.02 0.01 -0.05 0.13 26 1 0.09 0.26 0.10 0.00 0.01 0.00 0.05 0.05 0.05 27 1 -0.22 0.18 0.18 -0.01 0.01 0.01 -0.10 0.09 0.05 28 1 -0.13 -0.06 -0.27 -0.01 0.00 -0.01 -0.09 -0.04 -0.07 29 1 -0.01 0.00 0.01 0.08 0.01 -0.30 0.01 0.00 -0.05 30 1 0.01 -0.01 -0.02 -0.14 -0.02 0.20 -0.02 0.00 0.03 31 1 0.02 -0.02 0.01 -0.12 0.34 -0.11 -0.02 0.05 -0.02 32 1 0.02 0.00 -0.02 -0.40 -0.03 0.21 -0.06 -0.01 0.03 33 1 0.02 -0.04 0.02 -0.22 0.54 -0.10 -0.04 0.08 -0.02 34 1 -0.03 -0.01 0.02 0.27 0.06 -0.25 0.04 0.01 -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 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.18 0.06 -0.09 38 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.17 0.05 -0.09 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.08 0.05 43 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.06 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 -0.06 46 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.10 -0.11 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.06 48 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.13 -0.10 -0.02 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.06 0.04 50 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.21 -0.12 0.02 51 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.07 -0.14 -0.21 52 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.17 -0.29 -0.21 53 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.04 0.11 0.02 54 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.04 -0.04 55 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.07 -0.03 0.03 56 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.09 0.00 0.05 57 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.11 -0.13 0.01 58 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.07 -0.02 -0.05 59 1 -0.01 0.03 0.02 -0.01 0.01 0.01 0.06 -0.14 -0.10 60 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.03 0.08 0.02 61 1 -0.03 0.04 0.03 -0.01 0.02 0.02 0.13 -0.19 -0.16 62 1 0.04 0.03 -0.01 0.02 0.01 0.00 -0.17 -0.15 0.04 63 1 0.02 0.08 0.02 0.01 0.04 0.01 -0.08 -0.38 -0.11 145 146 147 A A A Frequencies -- 1504.0719 1518.2149 1539.5589 Red. masses -- 1.0664 1.0865 2.2085 Frc consts -- 1.4214 1.4755 3.0842 IR Inten -- 21.0289 9.6025 2.6160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 -0.08 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 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 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.11 -0.13 0.06 -0.38 0.58 0.00 0.00 0.00 18 1 0.09 -0.08 -0.12 -0.25 0.37 0.50 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.19 -0.17 0.22 0.08 -0.05 0.08 0.00 0.00 0.00 24 1 0.41 0.17 -0.14 0.12 0.01 -0.06 0.00 0.01 0.00 25 1 -0.14 0.21 -0.22 -0.04 0.05 -0.03 0.00 0.00 -0.01 26 1 -0.16 0.23 -0.12 -0.05 0.04 -0.04 -0.01 -0.02 -0.01 27 1 0.25 -0.31 0.05 0.06 -0.06 0.00 0.02 -0.02 -0.01 28 1 0.43 0.21 -0.07 0.09 0.04 -0.01 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.00 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 0.03 0.03 0.00 37 1 0.02 0.01 -0.02 0.00 0.00 0.00 -0.09 -0.01 0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 39 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.09 0.01 -0.08 42 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.09 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.07 44 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.06 -0.01 45 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 0.06 -0.02 46 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.21 0.08 0.28 47 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.07 -0.10 48 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.12 0.15 49 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.02 0.07 50 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.39 -0.13 0.14 51 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.21 0.10 0.27 52 1 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.12 -0.06 0.02 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.02 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 56 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.06 0.03 57 1 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.24 0.11 -0.10 58 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 59 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.14 -0.05 -0.10 60 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 61 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.14 -0.06 -0.11 62 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.22 0.10 -0.09 63 1 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.07 0.07 -0.01 148 149 150 A A A Frequencies -- 1550.4218 1638.5815 1653.2238 Red. masses -- 2.3030 4.6715 5.3874 Frc consts -- 3.2617 7.3900 8.6754 IR Inten -- 10.5247 88.3679 6.8799 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 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.02 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 0.00 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 -0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 28 1 0.03 0.01 -0.01 -0.02 -0.01 0.02 0.01 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 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 6 0.02 -0.01 -0.02 0.23 0.12 -0.08 0.03 0.01 -0.02 37 1 0.07 0.01 -0.05 -0.31 -0.11 0.21 0.06 0.03 -0.03 38 6 0.03 0.00 -0.02 -0.21 -0.12 0.10 -0.07 -0.05 0.01 39 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 41 1 0.02 0.00 -0.02 0.32 0.07 -0.15 0.23 0.06 -0.12 42 6 -0.07 0.00 0.06 0.00 -0.08 -0.11 0.11 0.17 0.10 43 6 0.00 -0.03 -0.04 0.00 0.07 0.08 0.00 -0.10 -0.12 44 6 0.04 0.03 0.01 0.10 0.06 -0.01 -0.12 -0.10 -0.02 45 6 0.07 0.04 -0.01 -0.10 -0.09 -0.03 0.10 0.11 0.05 46 1 -0.13 0.06 0.19 0.15 -0.04 -0.20 -0.16 0.01 0.15 47 6 0.02 -0.04 -0.06 -0.05 -0.07 -0.04 0.02 0.11 0.11 48 1 -0.18 -0.05 0.09 -0.15 -0.04 0.07 0.17 0.01 -0.12 49 6 -0.04 0.00 0.03 0.10 0.15 0.09 -0.11 -0.19 -0.13 50 1 -0.21 -0.06 0.08 0.11 -0.02 -0.10 -0.12 0.04 0.13 51 1 -0.12 0.07 0.17 -0.09 -0.06 0.00 0.15 0.02 -0.09 52 1 -0.05 0.00 0.04 -0.11 -0.22 -0.16 0.15 0.25 0.17 53 6 -0.11 0.02 0.07 -0.04 0.08 0.05 0.04 0.18 0.06 54 6 0.07 0.07 -0.01 -0.09 -0.06 0.03 -0.10 -0.11 0.01 55 6 0.02 -0.08 -0.04 0.01 -0.07 -0.04 0.02 -0.12 -0.07 56 6 0.06 -0.10 -0.08 0.04 0.07 0.00 0.01 0.12 0.05 57 1 -0.36 -0.14 0.16 0.14 0.06 -0.06 0.18 0.03 -0.11 58 6 0.12 0.08 -0.04 0.08 0.10 -0.01 0.08 0.13 0.01 59 1 -0.29 0.14 0.22 -0.17 0.07 0.12 -0.20 0.05 0.13 60 6 -0.07 0.02 0.05 -0.06 -0.15 -0.03 -0.06 -0.22 -0.06 61 1 -0.27 0.15 0.22 0.05 0.08 0.01 0.13 0.05 -0.05 62 1 -0.36 -0.16 0.15 -0.12 0.01 0.08 -0.14 0.03 0.10 63 1 -0.11 -0.04 0.05 0.03 0.23 0.08 0.06 0.30 0.09 151 152 153 A A A Frequencies -- 1665.2651 1674.5124 1678.5607 Red. masses -- 5.1795 5.6966 5.5852 Frc consts -- 8.4625 9.4111 9.2718 IR Inten -- 97.4785 13.9320 7.6296 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 0.00 0.00 0.00 -0.01 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 0.00 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.22 0.15 -0.06 -0.03 -0.01 0.01 0.06 0.02 -0.03 37 1 -0.40 -0.09 0.25 0.06 0.03 -0.04 -0.05 -0.03 0.03 38 6 -0.21 -0.15 0.07 0.05 0.01 -0.03 -0.03 -0.03 0.01 39 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.36 0.06 -0.21 -0.07 -0.02 0.00 0.09 0.02 -0.05 42 6 0.10 0.12 0.04 -0.16 0.00 0.13 -0.04 0.01 0.04 43 6 0.00 -0.06 -0.07 0.19 -0.06 -0.22 0.05 -0.02 -0.07 44 6 -0.04 -0.06 -0.03 0.26 0.05 -0.14 0.07 0.01 -0.04 45 6 0.03 0.05 0.03 -0.24 -0.04 0.13 -0.07 -0.01 0.04 46 1 -0.06 -0.01 0.01 -0.11 0.19 0.33 -0.04 0.05 0.09 47 6 -0.01 0.07 0.09 -0.18 0.06 0.20 -0.05 0.02 0.06 48 1 0.06 -0.02 -0.08 -0.33 -0.19 0.05 -0.09 -0.06 0.01 49 6 -0.04 -0.10 -0.08 0.10 0.00 -0.08 0.03 -0.01 -0.03 50 1 -0.04 0.03 0.06 0.27 0.16 -0.01 0.07 0.05 0.00 51 1 0.10 -0.02 -0.09 0.07 -0.17 -0.24 0.03 -0.05 -0.08 52 1 0.08 0.11 0.06 0.12 -0.01 -0.09 0.04 0.01 -0.02 53 6 -0.08 -0.20 -0.04 0.06 0.00 -0.03 -0.19 0.00 0.11 54 6 0.03 0.10 0.02 -0.07 -0.02 0.04 0.26 0.07 -0.13 55 6 -0.04 0.12 0.08 -0.07 0.02 0.05 0.22 -0.09 -0.17 56 6 0.05 -0.13 -0.09 0.06 -0.02 -0.04 -0.20 0.07 0.15 57 1 -0.10 0.05 0.08 0.09 0.07 -0.03 -0.32 -0.23 0.09 58 6 -0.02 -0.09 -0.03 0.07 0.02 -0.04 -0.23 -0.05 0.12 59 1 0.12 0.00 -0.08 0.06 -0.08 -0.07 -0.22 0.27 0.24 60 6 0.02 0.18 0.07 -0.03 0.00 0.02 0.11 -0.01 -0.07 61 1 -0.16 0.03 0.11 -0.03 0.06 0.05 0.12 -0.20 -0.16 62 1 0.07 -0.06 -0.07 -0.07 -0.06 0.02 0.22 0.19 -0.05 63 1 -0.08 -0.21 -0.04 -0.04 0.00 0.02 0.12 0.00 -0.08 154 155 156 A A A Frequencies -- 3027.5704 3055.8773 3062.8038 Red. masses -- 1.0831 1.0356 1.0363 Frc consts -- 5.8494 5.6979 5.7276 IR Inten -- 49.2930 17.7827 19.6054 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 -0.06 -0.01 0.06 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 0.00 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 0.02 -0.04 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.04 -0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 19 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.69 0.12 -0.69 0.05 0.01 -0.04 0.00 0.00 0.00 21 1 -0.03 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.03 0.14 0.00 0.01 0.03 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.03 0.44 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.12 -0.40 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.36 0.13 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 -0.11 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 -0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.12 0.02 29 1 0.00 -0.04 0.00 0.00 0.54 0.04 0.00 0.01 0.00 30 1 -0.02 0.01 -0.02 0.41 -0.21 0.32 0.01 0.00 0.00 31 1 -0.01 0.02 0.06 0.07 -0.15 -0.52 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 -0.01 -0.18 -0.02 0.00 0.03 0.00 33 1 0.00 0.00 0.00 0.12 0.04 -0.03 -0.02 -0.01 0.01 34 1 0.00 0.00 0.00 -0.13 0.08 -0.10 0.02 -0.02 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 3063.1311 3070.9485 3071.5197 Red. masses -- 1.0364 1.0369 1.0651 Frc consts -- 5.7296 5.7614 5.9202 IR Inten -- 33.1671 12.8157 71.9324 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 0.01 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 -0.01 -0.01 0.01 -0.04 -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 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.01 0.04 0.00 0.00 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.11 -0.02 0.10 21 1 -0.01 0.01 -0.01 -0.03 0.04 -0.02 -0.23 0.25 -0.17 22 1 0.00 0.01 0.03 0.01 0.03 0.12 0.09 0.19 0.87 23 1 0.02 0.00 -0.03 0.11 -0.01 -0.12 -0.01 0.00 0.01 24 1 0.01 -0.01 0.02 0.05 -0.03 0.11 -0.01 0.01 -0.02 25 1 -0.02 -0.02 -0.01 -0.12 -0.09 -0.03 0.01 0.01 0.00 26 1 -0.01 0.00 0.01 0.40 0.02 -0.42 -0.06 0.00 0.06 27 1 0.01 0.01 0.00 -0.39 -0.37 -0.13 0.06 0.05 0.02 28 1 0.00 -0.01 0.00 -0.22 0.47 0.06 0.03 -0.07 -0.01 29 1 0.00 0.16 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 30 1 0.12 -0.06 0.09 0.00 0.00 0.00 -0.02 0.01 -0.01 31 1 0.02 -0.05 -0.16 0.00 0.00 0.00 0.00 0.00 0.02 32 1 0.02 0.59 0.08 0.00 0.00 0.00 0.00 -0.02 0.00 33 1 -0.39 -0.14 0.10 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.43 -0.28 0.34 0.00 0.00 0.00 -0.01 0.01 -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 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 3086.0467 3138.1357 3141.0687 Red. masses -- 1.0619 1.1031 1.1034 Frc consts -- 5.9583 6.4006 6.4143 IR Inten -- 45.4421 1.3295 41.8071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.06 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 -0.02 0.05 -0.01 -0.02 -0.03 -0.08 16 6 0.00 0.00 0.00 0.03 -0.06 0.02 0.01 -0.01 0.00 17 1 0.22 -0.35 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.71 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 -0.49 -0.03 0.00 0.37 0.01 30 1 0.00 0.00 0.00 0.28 -0.13 0.21 0.32 -0.17 0.23 31 1 0.00 0.00 0.00 0.01 -0.02 -0.10 -0.11 0.21 0.77 32 1 0.00 0.00 0.00 0.03 0.55 0.08 0.01 0.10 0.02 33 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 34 1 0.00 0.00 0.00 -0.38 0.23 -0.31 -0.06 0.04 -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 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 3142.8059 3144.4872 3146.6427 Red. masses -- 1.1033 1.1028 1.1014 Frc consts -- 6.4209 6.4247 6.4250 IR Inten -- 15.5481 58.1854 26.1843 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 0.05 -0.05 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.08 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.01 0.01 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 0.03 -0.06 0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 -0.03 0.04 -0.02 0.01 -0.01 0.01 -0.55 0.62 -0.40 22 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.03 -0.09 -0.36 23 1 -0.47 0.04 0.49 0.00 0.00 0.00 0.03 0.00 -0.03 24 1 0.04 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.49 -0.42 -0.16 0.00 0.00 0.00 0.03 0.03 0.01 26 1 0.12 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 0.01 27 1 0.14 0.13 0.05 0.00 0.00 0.00 -0.02 -0.01 -0.01 28 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.02 0.54 0.04 0.00 0.01 0.00 30 1 0.00 0.00 0.00 -0.42 0.21 -0.32 -0.01 0.01 -0.01 31 1 0.00 0.00 0.00 0.01 -0.02 -0.04 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.02 0.44 0.07 0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.30 0.18 -0.24 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 3154.6875 3158.0376 3158.4492 Red. masses -- 1.1026 1.1050 1.0856 Frc consts -- 6.4654 6.4928 6.3805 IR Inten -- 33.2096 18.6029 5.4634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.08 -0.01 -0.01 0.02 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 0.01 -0.02 -0.01 0.03 -0.08 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 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.07 -0.06 0.01 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 0.02 -0.03 -0.02 -0.43 0.63 0.41 0.09 -0.13 -0.09 18 1 0.00 -0.02 0.01 -0.04 0.35 -0.26 0.01 -0.07 0.05 19 1 0.00 0.00 0.01 0.03 -0.06 0.19 0.15 -0.30 0.91 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 21 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 1 0.14 -0.01 -0.15 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.03 0.02 -0.06 0.02 -0.02 0.05 0.00 0.00 -0.01 25 1 0.12 0.10 0.04 0.03 0.02 0.01 -0.01 -0.01 0.00 26 1 0.36 0.01 -0.40 0.02 0.00 -0.02 -0.01 0.00 0.01 27 1 0.54 0.50 0.20 0.02 0.02 0.01 -0.01 -0.01 -0.01 28 1 -0.10 0.18 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 -0.01 -0.01 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3159.4249 3165.8574 3176.0930 Red. masses -- 1.1033 1.1028 1.1021 Frc consts -- 6.4885 6.5122 6.5500 IR Inten -- 36.7602 14.1004 9.1699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.04 0.00 -0.08 0.00 0.00 0.00 12 6 0.05 -0.07 -0.04 0.00 -0.01 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 -0.08 -0.04 0.00 17 1 0.00 0.01 0.00 0.03 -0.04 -0.03 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 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 0.01 0.00 0.00 0.00 23 1 -0.01 0.00 0.01 -0.20 0.01 0.18 0.00 0.00 0.00 24 1 -0.02 0.01 -0.05 0.36 -0.24 0.76 0.00 0.00 0.00 25 1 -0.04 -0.03 -0.01 0.29 0.24 0.08 0.00 0.00 0.00 26 1 -0.38 -0.03 0.40 -0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.14 0.11 0.04 0.04 0.03 0.01 0.00 0.00 0.00 28 1 -0.33 0.73 0.08 -0.02 0.05 0.01 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 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.04 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.30 -0.23 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.15 0.18 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 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3189.2870 3194.9024 3195.7652 Red. masses -- 1.0885 1.0867 1.0889 Frc consts -- 6.5230 6.5352 6.5524 IR Inten -- 4.0764 1.8933 7.5588 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 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.03 0.02 0.00 -0.02 -0.01 0.01 -0.19 -0.14 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 -0.03 -0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.06 -0.05 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.35 0.41 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.24 0.28 0.00 -0.01 -0.01 51 1 0.00 0.00 0.00 -0.41 -0.34 -0.08 0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.41 -0.02 -0.32 -0.01 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 -0.06 -0.03 0.00 0.00 0.00 0.01 -0.04 -0.02 55 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 56 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.18 0.64 0.37 0.00 0.01 0.00 -0.12 0.41 0.24 58 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.04 0.02 59 1 -0.06 -0.08 0.00 0.01 0.01 0.00 0.19 0.25 -0.01 60 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.04 0.00 -0.02 61 1 -0.30 -0.39 0.01 0.00 0.00 0.00 0.05 0.06 0.00 62 1 -0.05 0.18 0.11 0.00 -0.01 0.00 0.13 -0.48 -0.28 63 1 0.29 -0.02 -0.18 0.00 0.00 0.00 -0.43 0.03 0.27 175 176 177 A A A Frequencies -- 3199.2793 3200.9959 3204.8164 Red. masses -- 1.0905 1.0898 1.0916 Frc consts -- 6.5761 6.5790 6.6059 IR Inten -- 11.6678 1.9155 4.2501 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.08 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.01 38 6 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 0.74 0.51 0.00 0.00 0.00 -0.01 0.24 0.17 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 -0.01 -0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 46 1 0.02 0.02 0.00 0.10 0.09 0.02 0.01 0.01 0.00 47 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.01 0.42 0.50 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 -0.36 -0.42 0.00 0.00 0.00 51 1 -0.02 -0.01 0.00 -0.14 -0.12 -0.03 -0.01 0.00 0.00 52 1 0.01 0.00 -0.01 -0.35 0.01 0.28 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 55 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 56 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 0.04 0.00 57 1 -0.04 0.15 0.08 0.00 0.00 0.00 0.07 -0.25 -0.15 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.02 59 1 -0.12 -0.16 0.01 0.00 0.00 0.00 0.23 0.31 -0.01 60 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 61 1 0.09 0.12 -0.01 0.00 0.00 0.00 -0.33 -0.42 0.02 62 1 0.02 -0.05 -0.03 0.00 0.00 0.00 0.12 -0.44 -0.26 63 1 -0.24 0.01 0.15 0.00 0.00 0.00 0.27 -0.01 -0.17 178 179 180 A A A Frequencies -- 3210.1384 3213.4369 3220.2641 Red. masses -- 1.0937 1.0951 1.0980 Frc consts -- 6.6401 6.6626 6.7087 IR Inten -- 25.6957 37.7623 36.2612 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 1 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 -0.05 -0.03 38 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.01 -0.01 0.12 0.08 0.00 -0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 44 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.02 45 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.02 46 1 -0.15 -0.13 -0.03 0.00 0.00 0.00 0.19 0.15 0.04 47 6 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 48 1 -0.01 0.27 0.32 0.00 0.00 0.00 -0.01 0.20 0.24 49 6 0.03 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.03 50 1 -0.01 0.40 0.47 0.00 0.01 0.01 0.00 -0.17 -0.19 51 1 0.36 0.30 0.06 0.01 0.00 0.00 0.50 0.41 0.09 52 1 -0.32 0.01 0.25 0.00 0.00 0.00 0.45 -0.02 -0.36 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.05 0.17 0.10 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 59 1 0.00 -0.01 0.00 0.36 0.48 -0.02 -0.03 -0.04 0.00 60 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 0.36 0.46 -0.02 0.01 0.02 0.00 62 1 0.00 0.00 0.00 -0.03 0.08 0.05 0.01 -0.04 -0.02 63 1 0.00 0.00 0.00 0.40 -0.03 -0.25 0.03 0.00 -0.02 181 182 183 A A A Frequencies -- 3221.2756 3232.6447 3243.4137 Red. masses -- 1.0984 1.0936 1.0876 Frc consts -- 6.7152 6.7330 6.7409 IR Inten -- 27.7548 6.6172 14.5141 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 -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 0.00 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.04 37 1 0.00 0.00 0.00 0.03 -0.34 -0.22 -0.06 0.75 0.50 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.07 0.05 0.00 -0.06 -0.04 0.00 0.07 0.05 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 -0.06 -0.05 -0.01 -0.03 -0.02 -0.01 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 -0.02 -0.02 0.00 0.00 -0.01 46 1 0.02 0.02 0.00 0.64 0.52 0.12 0.31 0.26 0.06 47 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 -0.01 -0.02 -0.01 0.20 0.23 0.00 0.05 0.06 51 1 0.04 0.03 0.01 -0.07 -0.06 -0.01 -0.01 -0.01 0.00 52 1 0.04 0.00 -0.03 -0.11 0.00 0.08 -0.02 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.07 -0.04 0.00 -0.02 -0.01 -0.01 0.03 0.02 58 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.35 0.46 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.19 -0.25 0.01 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.13 0.48 0.28 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.39 0.02 0.24 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Molecular mass: 454.19915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99986 0.01523 0.00689 Y -0.01592 0.99339 0.11371 Z -0.00511 -0.11380 0.99349 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00836 0.00549 0.00512 Rotational constants (GHZ): 0.17417 0.11441 0.10676 1 imaginary frequencies ignored. Zero-point vibrational energy 1369601.3 (Joules/Mol) 327.34256 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 44.04 54.83 68.00 72.85 75.83 (Kelvin) 84.46 97.35 116.86 123.66 144.11 160.96 187.22 205.30 219.84 241.56 287.18 296.62 308.99 324.17 327.02 355.41 365.29 369.11 401.31 413.14 416.40 446.83 469.89 491.21 504.58 532.67 543.95 553.87 566.40 577.48 595.90 602.04 623.03 663.52 677.09 690.32 731.44 741.50 751.54 783.32 795.96 833.62 890.97 909.47 913.87 919.16 938.50 945.48 967.28 1010.82 1030.35 1076.13 1108.70 1136.99 1168.59 1175.57 1192.42 1216.88 1234.47 1255.69 1263.31 1267.31 1271.15 1276.97 1291.15 1295.78 1323.37 1349.92 1353.46 1363.79 1377.65 1390.06 1422.23 1430.31 1440.19 1445.40 1449.16 1457.12 1458.73 1465.31 1472.89 1473.09 1474.40 1482.53 1495.26 1526.94 1532.72 1539.84 1566.04 1587.81 1612.81 1617.70 1647.61 1650.97 1660.24 1702.59 1707.18 1708.25 1724.84 1745.76 1749.36 1756.67 1768.68 1786.93 1793.79 1802.34 1808.69 1839.06 1846.20 1879.91 1881.55 1910.70 1914.88 1917.75 1936.09 1948.20 1963.65 1978.10 1991.23 1998.94 2010.96 2019.78 2033.96 2034.09 2048.05 2049.80 2052.22 2059.88 2117.61 2124.56 2125.14 2127.31 2136.22 2143.64 2145.40 2153.47 2156.56 2157.34 2164.02 2184.37 2215.08 2230.71 2357.55 2378.62 2395.94 2409.25 2415.07 4355.99 4396.72 4406.69 4407.16 4418.40 4419.23 4440.13 4515.07 4519.29 4521.79 4524.21 4527.31 4538.89 4543.71 4544.30 4545.70 4554.96 4569.68 4588.67 4596.75 4597.99 4603.04 4605.51 4611.01 4618.67 4623.41 4633.24 4634.69 4651.05 4666.54 Zero-point correction= 0.521654 (Hartree/Particle) Thermal correction to Energy= 0.550922 Thermal correction to Enthalpy= 0.551866 Thermal correction to Gibbs Free Energy= 0.462800 Sum of electronic and zero-point Energies= -1534.641048 Sum of electronic and thermal Energies= -1534.611779 Sum of electronic and thermal Enthalpies= -1534.610835 Sum of electronic and thermal Free Energies= -1534.699901 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.709 117.022 187.455 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.267 Vibrational 343.931 111.061 106.959 Vibration 1 0.594 1.984 5.790 Vibration 2 0.594 1.982 5.355 Vibration 3 0.595 1.979 4.929 Vibration 4 0.595 1.977 4.793 Vibration 5 0.596 1.977 4.713 Vibration 6 0.596 1.974 4.500 Vibration 7 0.598 1.970 4.220 Vibration 8 0.600 1.962 3.861 Vibration 9 0.601 1.959 3.750 Vibration 10 0.604 1.949 3.451 Vibration 11 0.607 1.940 3.236 Vibration 12 0.612 1.923 2.944 Vibration 13 0.616 1.911 2.767 Vibration 14 0.619 1.900 2.637 Vibration 15 0.625 1.882 2.459 Vibration 16 0.638 1.840 2.137 Vibration 17 0.641 1.831 2.077 Vibration 18 0.645 1.819 2.003 Vibration 19 0.650 1.802 1.916 Vibration 20 0.651 1.799 1.900 Vibration 21 0.661 1.768 1.752 Vibration 22 0.665 1.756 1.703 Vibration 23 0.666 1.752 1.685 Vibration 24 0.679 1.713 1.540 Vibration 25 0.684 1.698 1.491 Vibration 26 0.686 1.693 1.477 Vibration 27 0.699 1.654 1.359 Vibration 28 0.710 1.622 1.277 Vibration 29 0.721 1.593 1.206 Vibration 30 0.728 1.574 1.163 Vibration 31 0.742 1.533 1.079 Vibration 32 0.748 1.517 1.047 Vibration 33 0.754 1.502 1.020 Vibration 34 0.761 1.484 0.986 Vibration 35 0.767 1.467 0.958 Vibration 36 0.778 1.439 0.912 Vibration 37 0.781 1.430 0.897 Vibration 38 0.794 1.398 0.849 Vibration 39 0.819 1.336 0.763 Vibration 40 0.828 1.315 0.736 Vibration 41 0.836 1.295 0.711 Vibration 42 0.864 1.231 0.638 Vibration 43 0.870 1.216 0.621 Vibration 44 0.877 1.201 0.605 Vibration 45 0.900 1.152 0.556 Vibration 46 0.909 1.133 0.538 Vibration 47 0.936 1.076 0.486 Vibration 48 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.133989-212 -212.872930 -490.158036 Total V=0 0.117637D+28 27.070544 62.332231 Vib (Bot) 0.187156-228 -228.727796 -526.665213 Vib (Bot) 1 0.676393D+01 0.830199 1.911605 Vib (Bot) 2 0.542985D+01 0.734788 1.691911 Vib (Bot) 3 0.437514D+01 0.640992 1.475938 Vib (Bot) 4 0.408275D+01 0.610952 1.406770 Vib (Bot) 5 0.392119D+01 0.593418 1.366396 Vib (Bot) 6 0.351850D+01 0.546357 1.258034 Vib (Bot) 7 0.304903D+01 0.484162 1.114825 Vib (Bot) 8 0.253515D+01 0.404003 0.930252 Vib (Bot) 9 0.239378D+01 0.379084 0.872873 Vib (Bot) 10 0.204889D+01 0.311519 0.717298 Vib (Bot) 11 0.183004D+01 0.262461 0.604339 Vib (Bot) 12 0.156664D+01 0.194971 0.448936 Vib (Bot) 13 0.142396D+01 0.153498 0.353442 Vib (Bot) 14 0.132599D+01 0.122540 0.282159 Vib (Bot) 15 0.120112D+01 0.079587 0.183255 Vib (Bot) 16 0.999134D+00 -0.000376 -0.000866 Vib (Bot) 17 0.964888D+00 -0.015523 -0.035743 Vib (Bot) 18 0.923063D+00 -0.034769 -0.080058 Vib (Bot) 19 0.875937D+00 -0.057527 -0.132461 Vib (Bot) 20 0.867565D+00 -0.061698 -0.142065 Vib (Bot) 21 0.791203D+00 -0.101712 -0.234200 Vib (Bot) 22 0.767305D+00 -0.115032 -0.264871 Vib (Bot) 23 0.758385D+00 -0.120110 -0.276564 Vib (Bot) 24 0.689689D+00 -0.161347 -0.371515 Vib (Bot) 25 0.667015D+00 -0.175865 -0.404943 Vib (Bot) 26 0.660972D+00 -0.179817 -0.414044 Vib (Bot) 27 0.608668D+00 -0.215619 -0.496482 Vib (Bot) 28 0.573302D+00 -0.241617 -0.556343 Vib (Bot) 29 0.543392D+00 -0.264887 -0.609924 Vib (Bot) 30 0.525844D+00 -0.279143 -0.642750 Vib (Bot) 31 0.491673D+00 -0.308324 -0.709942 Vib (Bot) 32 0.478884D+00 -0.319770 -0.736297 Vib (Bot) 33 0.468041D+00 -0.329716 -0.759199 Vib (Bot) 34 0.454848D+00 -0.342134 -0.787792 Vib (Bot) 35 0.443627D+00 -0.352982 -0.812772 Vib (Bot) 36 0.425830D+00 -0.370764 -0.853715 Vib (Bot) 37 0.420127D+00 -0.376620 -0.867198 Vib (Bot) 38 0.401419D+00 -0.396402 -0.912749 Vib (Bot) 39 0.368464D+00 -0.433605 -0.998412 Vib (Bot) 40 0.358241D+00 -0.445825 -1.026549 Vib (Bot) 41 0.348638D+00 -0.457625 -1.053720 Vib (Bot) 42 0.320880D+00 -0.493658 -1.136689 Vib (Bot) 43 0.314527D+00 -0.502341 -1.156684 Vib (Bot) 44 0.308351D+00 -0.510955 -1.176518 Vib (Bot) 45 0.289788D+00 -0.537919 -1.238604 Vib (Bot) 46 0.282795D+00 -0.548528 -1.263033 Vib (Bot) 47 0.263162D+00 -0.579777 -1.334987 Vib (Bot) 48 0.236343D+00 -0.626457 -1.442471 Vib (V=0) 0.164315D+12 11.215678 25.825054 Vib (V=0) 1 0.728239D+01 0.862274 1.985459 Vib (V=0) 2 0.595282D+01 0.774723 1.783865 Vib (V=0) 3 0.490362D+01 0.690516 1.589973 Vib (V=0) 4 0.461325D+01 0.664007 1.528932 Vib (V=0) 5 0.445294D+01 0.648647 1.493565 Vib (V=0) 6 0.405385D+01 0.607867 1.399666 Vib (V=0) 7 0.358976D+01 0.555065 1.278085 Vib (V=0) 8 0.308398D+01 0.489112 1.126222 Vib (V=0) 9 0.294544D+01 0.469150 1.080258 Vib (V=0) 10 0.260902D+01 0.416477 0.958973 Vib (V=0) 11 0.239712D+01 0.379689 0.874267 Vib (V=0) 12 0.214450D+01 0.331326 0.762906 Vib (V=0) 13 0.200919D+01 0.303022 0.697733 Vib (V=0) 14 0.191713D+01 0.282651 0.650828 Vib (V=0) 15 0.180103D+01 0.255522 0.588361 Vib (V=0) 16 0.161726D+01 0.208780 0.480733 Vib (V=0) 17 0.158674D+01 0.200506 0.461683 Vib (V=0) 18 0.154978D+01 0.190271 0.438115 Vib (V=0) 19 0.150860D+01 0.178573 0.411179 Vib (V=0) 20 0.150133D+01 0.176477 0.406354 Vib (V=0) 21 0.143595D+01 0.157139 0.361827 Vib (V=0) 22 0.141584D+01 0.151013 0.347721 Vib (V=0) 23 0.140838D+01 0.148719 0.342438 Vib (V=0) 24 0.135186D+01 0.130933 0.301484 Vib (V=0) 25 0.133361D+01 0.125029 0.287891 Vib (V=0) 26 0.132878D+01 0.123455 0.284265 Vib (V=0) 27 0.128770D+01 0.109816 0.252860 Vib (V=0) 28 0.126071D+01 0.100614 0.231673 Vib (V=0) 29 0.123843D+01 0.092871 0.213842 Vib (V=0) 30 0.122561D+01 0.088353 0.203440 Vib (V=0) 31 0.120124D+01 0.079631 0.183357 Vib (V=0) 32 0.119234D+01 0.076399 0.175915 Vib (V=0) 33 0.118488D+01 0.073675 0.169643 Vib (V=0) 34 0.117593D+01 0.070383 0.162063 Vib (V=0) 35 0.116843D+01 0.067604 0.155665 Vib (V=0) 36 0.115676D+01 0.063243 0.145621 Vib (V=0) 37 0.115307D+01 0.061857 0.142432 Vib (V=0) 38 0.114120D+01 0.057362 0.132080 Vib (V=0) 39 0.112110D+01 0.049645 0.114311 Vib (V=0) 40 0.111509D+01 0.047310 0.108936 Vib (V=0) 41 0.110955D+01 0.045146 0.103953 Vib (V=0) 42 0.109411D+01 0.039060 0.089939 Vib (V=0) 43 0.109070D+01 0.037706 0.086821 Vib (V=0) 44 0.108744D+01 0.036403 0.083822 Vib (V=0) 45 0.107791D+01 0.032582 0.075022 Vib (V=0) 46 0.107443D+01 0.031179 0.071793 Vib (V=0) 47 0.106503D+01 0.027360 0.062999 Vib (V=0) 48 0.105304D+01 0.022447 0.051685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.188166D+08 7.274541 16.750249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000031 0.000001329 0.000002271 2 8 -0.000000932 0.000000482 0.000002719 3 6 -0.000000291 0.000000419 0.000001603 4 8 -0.000001166 -0.000001287 0.000001787 5 6 0.000000078 -0.000000171 -0.000000940 6 8 0.000000821 -0.000000583 -0.000001703 7 6 0.000000444 -0.000000672 0.000000153 8 8 0.000000905 0.000000887 -0.000000907 9 6 -0.000000900 -0.000000400 0.000001256 10 8 -0.000000441 0.000000661 0.000001923 11 6 -0.000001940 -0.000000454 0.000003780 12 6 -0.000001816 -0.000001247 0.000002534 13 6 -0.000001637 -0.000000766 0.000002975 14 6 0.000001040 -0.000000218 -0.000002072 15 6 0.000000741 -0.000000469 -0.000003695 16 6 0.000001844 0.000001837 -0.000003308 17 1 -0.000000168 0.000001837 0.000001029 18 1 -0.000000026 0.000000164 0.000001835 19 1 -0.000000225 -0.000000341 -0.000000151 20 1 -0.000000459 -0.000000776 0.000000186 21 1 -0.000000328 0.000000034 0.000000547 22 1 -0.000000605 -0.000000573 0.000001014 23 1 -0.000001392 -0.000000718 0.000001895 24 1 -0.000000899 -0.000000143 0.000001378 25 1 -0.000001039 -0.000000346 0.000001977 26 1 -0.000001360 -0.000001012 0.000001516 27 1 -0.000001007 -0.000000590 0.000001460 28 1 -0.000000339 -0.000000851 0.000001044 29 1 0.000000520 -0.000001184 -0.000001753 30 1 0.000000733 -0.000000298 -0.000001202 31 1 -0.000000013 -0.000000425 -0.000000037 32 1 0.000000987 0.000000272 -0.000001546 33 1 0.000000866 0.000000763 -0.000000992 34 1 0.000001276 0.000000532 -0.000000555 35 8 0.000001818 0.000002174 -0.000000634 36 6 0.000005787 0.000002942 0.000001733 37 1 0.000000214 0.000002709 0.000001778 38 6 -0.000006441 -0.000001099 0.000000829 39 6 0.000000479 0.000001030 0.000000831 40 8 0.000001024 0.000001900 -0.000001955 41 1 -0.000001187 -0.000004199 -0.000004746 42 6 0.000000980 -0.000000391 -0.000001434 43 6 -0.000000720 -0.000002791 -0.000001359 44 6 -0.000000185 -0.000002304 -0.000003677 45 6 -0.000000686 -0.000002847 -0.000001263 46 1 -0.000000382 -0.000001218 -0.000000009 47 6 -0.000000143 -0.000002196 -0.000003124 48 1 0.000000415 0.000000185 -0.000000671 49 6 -0.000001204 -0.000004653 -0.000002717 50 1 -0.000000726 -0.000002608 -0.000001317 51 1 -0.000000008 -0.000001308 -0.000001626 52 1 -0.000000286 -0.000002041 -0.000001604 53 6 0.000000323 0.000002017 0.000000147 54 6 0.000000655 0.000002777 0.000001306 55 6 0.000002597 0.000002967 -0.000001374 56 6 0.000000246 0.000003825 0.000002177 57 1 0.000000025 0.000000629 0.000001049 58 6 0.000000561 0.000002695 -0.000000224 59 1 0.000000089 -0.000002448 -0.000000192 60 6 0.000001861 0.000004286 0.000000779 61 1 0.000000165 0.000001581 0.000001477 62 1 0.000000889 0.000000682 -0.000000777 63 1 0.000000595 0.000002013 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006441 RMS 0.000001688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12495 0.00018 0.00022 0.00037 0.00046 Eigenvalues --- 0.00050 0.00059 0.00087 0.00104 0.00119 Eigenvalues --- 0.00150 0.00171 0.00185 0.00215 0.00249 Eigenvalues --- 0.00276 0.00300 0.00352 0.00451 0.00465 Eigenvalues --- 0.00623 0.00763 0.00826 0.00870 0.00921 Eigenvalues --- 0.01172 0.01226 0.01444 0.01470 0.01528 Eigenvalues --- 0.01612 0.01680 0.01897 0.01950 0.02410 Eigenvalues --- 0.02613 0.02767 0.03039 0.03106 0.03189 Eigenvalues --- 0.03312 0.03400 0.03521 0.03782 0.04179 Eigenvalues --- 0.04531 0.04683 0.05071 0.05081 0.05126 Eigenvalues --- 0.05260 0.05302 0.05346 0.05474 0.05538 Eigenvalues --- 0.05642 0.05915 0.05926 0.06081 0.06299 Eigenvalues --- 0.06323 0.06464 0.06585 0.06762 0.06964 Eigenvalues --- 0.07197 0.07501 0.07580 0.07730 0.08179 Eigenvalues --- 0.08332 0.08883 0.08915 0.09513 0.09605 Eigenvalues --- 0.09732 0.09925 0.10353 0.10364 0.10379 Eigenvalues --- 0.10538 0.10638 0.10712 0.11239 0.11565 Eigenvalues --- 0.11846 0.12088 0.12349 0.12767 0.13155 Eigenvalues --- 0.13249 0.13797 0.14613 0.14973 0.15573 Eigenvalues --- 0.16022 0.17726 0.17848 0.18363 0.18546 Eigenvalues --- 0.18636 0.19768 0.20165 0.20560 0.20666 Eigenvalues --- 0.20694 0.21211 0.21960 0.22362 0.22427 Eigenvalues --- 0.23328 0.23654 0.24530 0.24961 0.25663 Eigenvalues --- 0.26253 0.26996 0.29826 0.30745 0.33265 Eigenvalues --- 0.34190 0.36534 0.37762 0.37960 0.41058 Eigenvalues --- 0.42875 0.44287 0.44634 0.45432 0.46025 Eigenvalues --- 0.49141 0.50211 0.53191 0.55323 0.56826 Eigenvalues --- 0.56966 0.58025 0.60027 0.61534 0.63191 Eigenvalues --- 0.64545 0.66826 0.68547 0.68648 0.69120 Eigenvalues --- 0.72350 0.74697 0.75826 0.76310 0.78665 Eigenvalues --- 0.78843 0.79272 0.79456 0.80784 0.81146 Eigenvalues --- 0.83092 0.83798 0.83909 0.84952 0.85337 Eigenvalues --- 0.85692 0.85913 0.86926 0.87693 0.88623 Eigenvalues --- 0.89711 0.90124 0.91084 0.93583 0.95004 Eigenvalues --- 0.98567 1.01675 1.02174 1.02967 1.10768 Eigenvalues --- 1.10982 1.13558 1.14247 1.25111 1.30507 Eigenvalues --- 1.30626 1.30830 1.33197 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.70056 0.33366 -0.30568 -0.23403 0.21853 X35 Z39 X38 Y36 Z38 1 -0.19715 -0.18919 -0.17859 0.17297 -0.14278 Angle between quadratic step and forces= 86.19 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000002 0.000007 0.000004 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.61668 0.00000 0.00000 -0.00001 -0.00001 2.61667 Y1 4.04160 0.00000 0.00000 0.00019 0.00019 4.04179 Z1 -1.82784 0.00000 0.00000 0.00011 0.00012 -1.82772 X2 3.98157 0.00000 0.00000 -0.00002 -0.00001 3.98156 Y2 4.69805 0.00000 0.00000 0.00012 0.00012 4.69817 Z2 0.39022 0.00000 0.00000 0.00013 0.00014 0.39036 X3 0.01666 0.00000 0.00000 0.00001 0.00001 0.01668 Y3 3.20154 0.00000 0.00000 0.00010 0.00010 3.20165 Z3 -0.86473 0.00000 0.00000 0.00009 0.00009 -0.86464 X4 0.26133 0.00000 0.00000 -0.00001 0.00000 0.26133 Y4 3.23371 0.00000 0.00000 0.00004 0.00005 3.23376 Z4 1.77496 0.00000 0.00000 0.00009 0.00009 1.77506 X5 -3.42908 0.00000 0.00000 0.00009 0.00009 -3.42899 Y5 -0.08242 0.00000 0.00000 0.00001 0.00002 -0.08240 Z5 -0.58573 0.00000 0.00000 -0.00001 -0.00001 -0.58574 X6 -4.64189 0.00000 0.00000 0.00019 0.00019 -4.64170 Y6 -2.05670 0.00000 0.00000 -0.00004 -0.00003 -2.05673 Z6 -1.89107 0.00000 0.00000 -0.00002 -0.00002 -1.89109 X7 -5.32126 0.00000 0.00000 0.00002 0.00003 -5.32123 Y7 2.09519 0.00000 0.00000 -0.00006 -0.00005 2.09514 Z7 -0.77484 0.00000 0.00000 -0.00006 -0.00006 -0.77490 X8 -6.39602 0.00000 0.00000 0.00012 0.00012 -6.39590 Y8 1.65545 0.00000 0.00000 -0.00010 -0.00008 1.65537 Z8 -3.18821 0.00000 0.00000 -0.00010 -0.00010 -3.18831 X9 -4.19057 0.00000 0.00000 -0.00006 -0.00005 -4.19062 Y9 4.71721 0.00000 0.00000 -0.00003 -0.00002 4.71719 Z9 -0.56251 0.00000 0.00000 0.00002 0.00002 -0.56249 X10 -1.79360 0.00000 0.00000 -0.00003 -0.00002 -1.79362 Y10 4.95924 0.00000 0.00000 0.00007 0.00008 4.95931 Z10 -1.74563 0.00000 0.00000 0.00010 0.00010 -1.74553 X11 1.19298 0.00000 0.00000 -0.00007 -0.00006 1.19293 Y11 7.69763 0.00000 0.00000 0.00003 0.00004 7.69767 Z11 2.46469 0.00000 0.00000 0.00020 0.00020 2.46489 X12 3.43448 0.00000 0.00000 -0.00002 -0.00002 3.43446 Y12 4.24821 0.00000 0.00000 0.00001 0.00001 4.24822 Z12 4.85497 0.00000 0.00000 0.00012 0.00013 4.85510 X13 2.21920 0.00000 0.00000 -0.00003 -0.00002 2.21918 Y13 5.00611 0.00000 0.00000 0.00005 0.00005 5.00617 Z13 2.38129 0.00000 0.00000 0.00014 0.00014 2.38143 X14 -6.59208 0.00000 0.00000 0.00022 0.00022 -6.59186 Y14 -1.00583 0.00000 0.00000 -0.00011 -0.00010 -1.00593 Z14 -3.46409 0.00000 0.00000 -0.00010 -0.00010 -3.46419 X15 -9.13120 0.00000 0.00000 0.00021 0.00021 -9.13098 Y15 -1.95555 0.00000 0.00000 -0.00020 -0.00018 -1.95573 Z15 -2.49830 0.00000 0.00000 -0.00019 -0.00019 -2.49849 X16 -6.11635 0.00000 0.00000 0.00034 0.00034 -6.11601 Y16 -1.67597 0.00000 0.00000 -0.00011 -0.00010 -1.67607 Z16 -6.20447 0.00000 0.00000 -0.00009 -0.00008 -6.20455 X17 3.60813 0.00000 0.00000 0.00001 0.00001 3.60815 Y17 2.51358 0.00000 0.00000 0.00026 0.00026 2.51384 Z17 -2.78614 0.00000 0.00000 0.00004 0.00004 -2.78610 X18 2.40097 0.00000 0.00000 -0.00005 -0.00004 2.40093 Y18 5.65747 0.00000 0.00000 0.00024 0.00024 5.65771 Z18 -3.09274 0.00000 0.00000 0.00019 0.00019 -3.09255 X19 -3.12111 0.00000 0.00000 0.00007 0.00007 -3.12104 Y19 -0.62905 0.00000 0.00000 0.00005 0.00006 -0.62899 Z19 1.37345 0.00000 0.00000 0.00000 0.00000 1.37345 X20 -6.76809 0.00000 0.00000 -0.00002 -0.00002 -6.76810 Y20 1.89569 0.00000 0.00000 -0.00012 -0.00011 1.89558 Z20 0.69815 0.00000 0.00000 -0.00011 -0.00011 0.69804 X21 -5.42577 0.00000 0.00000 -0.00007 -0.00006 -5.42583 Y21 6.08373 0.00000 0.00000 -0.00004 -0.00003 6.08370 Z21 -1.48153 0.00000 0.00000 0.00001 0.00001 -1.48151 X22 -4.03120 0.00000 0.00000 -0.00014 -0.00013 -4.03133 Y22 5.20717 0.00000 0.00000 -0.00008 -0.00006 5.20711 Z22 1.43974 0.00000 0.00000 0.00003 0.00004 1.43978 X23 -0.25121 0.00000 0.00000 -0.00006 -0.00004 -0.25125 Y23 7.85156 0.00000 0.00000 -0.00002 -0.00001 7.85155 Z23 3.93072 0.00000 0.00000 0.00022 0.00022 3.93094 X24 0.35842 0.00000 0.00000 -0.00010 -0.00009 0.35833 Y24 8.22106 0.00000 0.00000 0.00005 0.00005 8.22112 Z24 0.65649 0.00000 0.00000 0.00021 0.00022 0.65671 X25 2.72871 0.00000 0.00000 -0.00009 -0.00007 2.72863 Y25 9.00208 0.00000 0.00000 0.00005 0.00006 9.00214 Z25 2.90582 0.00000 0.00000 0.00020 0.00020 2.90602 X26 2.01872 0.00000 0.00000 -0.00004 -0.00003 2.01869 Y26 4.22651 0.00000 0.00000 -0.00009 -0.00009 4.22643 Z26 6.35412 0.00000 0.00000 0.00011 0.00012 6.35423 X27 4.89845 0.00000 0.00000 -0.00007 -0.00006 4.89839 Y27 5.61121 0.00000 0.00000 0.00004 0.00004 5.61125 Z27 5.35425 0.00000 0.00000 0.00018 0.00018 5.35444 X28 4.30551 0.00000 0.00000 0.00004 0.00005 4.30555 Y28 2.38651 0.00000 0.00000 0.00004 0.00004 2.38656 Z28 4.71266 0.00000 0.00000 0.00007 0.00007 4.71273 X29 -9.18183 0.00000 0.00000 0.00029 0.00029 -9.18154 Y29 -4.01684 0.00000 0.00000 -0.00021 -0.00019 -4.01703 Z29 -2.57493 0.00000 0.00000 -0.00020 -0.00020 -2.57513 X30 -10.65984 0.00000 0.00000 0.00023 0.00023 -10.65961 Y30 -1.20850 0.00000 0.00000 -0.00026 -0.00024 -1.20874 Z30 -3.66587 0.00000 0.00000 -0.00025 -0.00025 -3.66611 X31 -9.43012 0.00000 0.00000 0.00012 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FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 1 days 15 hours 25 minutes 19.3 seconds. File lengths (MBytes): RWF= 3467 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 20:46:27 2013.