Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81089/Gau-28786.inp" -scrdir="/home/rzepa/run/81089/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28787. 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.5460800.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 -1.37375 2.14149 0.92071 O -2.09816 2.47325 -0.25618 C 0.00302 1.69569 0.41436 O -0.12975 1.69114 -0.98158 C 1.83524 -0.03577 0.28411 O 2.48217 -1.06631 0.99066 C 2.83077 1.12351 0.36583 O 3.40304 0.91192 1.645 C 2.22501 2.50625 0.23632 O 0.95837 2.63594 0.86589 C -0.62708 4.04764 -1.37809 C -1.81163 2.20406 -2.61654 C -1.16772 2.62306 -1.31359 C 3.51534 -0.49342 1.81025 C 4.85917 -0.99628 1.29992 C 3.27259 -0.82943 3.26633 H -1.89567 1.33718 1.4374 H -1.26133 3.00457 1.58 H 1.67098 -0.34158 -0.74769 H 3.59508 1.01093 -0.41382 H 2.87666 3.23921 0.7104 H 2.13524 2.75068 -0.82625 H 0.13625 4.11971 -2.15571 H -0.18528 4.33917 -0.42566 H -1.44124 4.73306 -1.62047 H -1.06235 2.1797 -3.40944 H -2.58502 2.92282 -2.89124 H -2.27441 1.22111 -2.52734 H 4.89169 -2.08621 1.35594 H 5.66886 -0.58806 1.90828 H 5.01106 -0.70068 0.25982 H 3.33069 -1.91009 3.41141 H 2.28086 -0.4778 3.54738 H 4.03047 -0.35225 3.8914 O 0.38103 0.22197 2.25183 C -1.92244 -1.13025 -0.5758 H -1.85371 -0.23938 -1.18687 C -0.91953 -2.05674 -0.6711 C 0.49076 0.33272 0.92805 O -0.4754 -0.71207 0.96007 H -0.95709 -2.93405 -0.03482 C -3.13703 -1.25011 0.22598 C -4.00362 -0.15182 0.28281 C -3.47102 -2.41087 0.93527 C -5.1683 -0.20743 1.03591 H -3.74169 0.75649 -0.24995 C -4.63486 -2.46361 1.6866 H -2.82942 -3.28302 0.89676 C -5.48659 -1.36302 1.74042 H -5.82697 0.65239 1.07385 H -4.88274 -3.36814 2.22964 H -6.39637 -1.40952 2.32777 C 0.16347 -2.04777 -1.65052 C 1.23326 -2.93115 -1.46662 C 0.19347 -1.16918 -2.74123 C 2.32309 -2.91258 -2.32474 H 1.21815 -3.61568 -0.62598 C 1.28281 -1.15218 -3.598 H -0.62993 -0.49035 -2.92074 C 2.35433 -2.01687 -3.38792 H 3.15085 -3.59214 -2.16024 H 1.29704 -0.46323 -4.43436 H 3.20638 -1.99727 -4.05742 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 1.373746 2.141493 -0.920708 2 8 0 2.098157 2.473250 0.256183 3 6 0 -0.003016 1.695690 -0.414365 4 8 0 0.129747 1.691138 0.981580 5 6 0 -1.835235 -0.035770 -0.284114 6 8 0 -2.482173 -1.066307 -0.990662 7 6 0 -2.830765 1.123515 -0.365831 8 8 0 -3.403039 0.911917 -1.645001 9 6 0 -2.225011 2.506252 -0.236323 10 8 0 -0.958375 2.635938 -0.865888 11 6 0 0.627079 4.047644 1.378094 12 6 0 1.811628 2.204063 2.616536 13 6 0 1.167720 2.623062 1.313594 14 6 0 -3.515339 -0.493416 -1.810249 15 6 0 -4.859165 -0.996282 -1.299921 16 6 0 -3.272592 -0.829433 -3.266329 17 1 0 1.895672 1.337175 -1.437399 18 1 0 1.261331 3.004571 -1.580004 19 1 0 -1.670982 -0.341582 0.747695 20 1 0 -3.595084 1.010935 0.413819 21 1 0 -2.876659 3.239207 -0.710400 22 1 0 -2.135236 2.750684 0.826245 23 1 0 -0.136248 4.119713 2.155711 24 1 0 0.185284 4.339166 0.425663 25 1 0 1.441242 4.733056 1.620475 26 1 0 1.062348 2.179703 3.409437 27 1 0 2.585017 2.922823 2.891243 28 1 0 2.274409 1.221108 2.527342 29 1 0 -4.891688 -2.086215 -1.355938 30 1 0 -5.668862 -0.588061 -1.908283 31 1 0 -5.011056 -0.700679 -0.259825 32 1 0 -3.330690 -1.910088 -3.411411 33 1 0 -2.280860 -0.477803 -3.547383 34 1 0 -4.030471 -0.352253 -3.891397 35 8 0 -0.381035 0.221971 -2.251834 36 6 0 1.922443 -1.130245 0.575802 37 1 0 1.853707 -0.239377 1.186868 38 6 0 0.919532 -2.056736 0.671095 39 6 0 -0.490760 0.332715 -0.928049 40 8 0 0.475399 -0.712070 -0.960066 41 1 0 0.957090 -2.934049 0.034820 42 6 0 3.137032 -1.250105 -0.225979 43 6 0 4.003621 -0.151822 -0.282813 44 6 0 3.471023 -2.410875 -0.935269 45 6 0 5.168298 -0.207428 -1.035911 46 1 0 3.741695 0.756493 0.249949 47 6 0 4.634858 -2.463610 -1.686602 48 1 0 2.829422 -3.283024 -0.896760 49 6 0 5.486595 -1.363019 -1.740422 50 1 0 5.826970 0.652392 -1.073852 51 1 0 4.882744 -3.368139 -2.229640 52 1 0 6.396366 -1.409518 -2.327768 53 6 0 -0.163468 -2.047773 1.650517 54 6 0 -1.233264 -2.931148 1.466621 55 6 0 -0.193468 -1.169183 2.741233 56 6 0 -2.323093 -2.912581 2.324735 57 1 0 -1.218146 -3.615680 0.625978 58 6 0 -1.282808 -1.152183 3.598000 59 1 0 0.629932 -0.490350 2.920735 60 6 0 -2.354327 -2.016866 3.387919 61 1 0 -3.150852 -3.592143 2.160240 62 1 0 -1.297040 -0.463229 4.434360 63 1 0 -3.206379 -1.997267 4.057422 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1751831 0.1140775 0.1062673 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 3841.9478650017 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 = 3841.8825874325 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= 1.53D-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= 43823052. Iteration 1 A*A^-1 deviation from unit magnitude is 1.62D-14 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3817 453. Iteration 1 A^-1*A deviation from unit magnitude is 1.62D-14 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3628 1499. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.16256177 A.U. after 16 cycles NFock= 16 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 0.13003671D+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= 8.93D-02 7.46D-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= 6.59D-03 1.63D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.23D-04 2.14D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.67D-06 2.08D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.96D-08 1.55D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.25D-10 1.77D-06. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 8.08D-13 1.24D-07. 65 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 5.29D-15 7.34D-09. 19 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.99D-15 2.57D-09. 10 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.25D-15 1.52D-09. 6 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 9.72D-16 1.62D-09. 5 vectors produced by pass 11 Test12= 7.90D-14 1.00D-09 XBig12= 1.00D-15 1.76D-09. 3 vectors produced by pass 12 Test12= 7.90D-14 1.00D-09 XBig12= 6.80D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 1404 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 -- -19.31780 -19.27541 -19.26682 -19.26483 -19.25870 Alpha occ. eigenvalues -- -19.25460 -19.25438 -10.40211 -10.40031 -10.39283 Alpha occ. eigenvalues -- -10.39113 -10.34603 -10.34118 -10.33889 -10.33671 Alpha occ. eigenvalues -- -10.33319 -10.33249 -10.31327 -10.31171 -10.30155 Alpha occ. eigenvalues -- -10.30094 -10.30036 -10.30002 -10.29816 -10.29808 Alpha occ. eigenvalues -- -10.29736 -10.29704 -10.29653 -10.29557 -10.28130 Alpha occ. eigenvalues -- -10.27346 -10.27111 -10.26652 -1.23216 -1.21064 Alpha occ. eigenvalues -- -1.19541 -1.16064 -1.11141 -1.10485 -1.02446 Alpha occ. eigenvalues -- -0.98332 -0.97657 -0.92417 -0.92174 -0.91569 Alpha occ. eigenvalues -- -0.87862 -0.86182 -0.85976 -0.85370 -0.83860 Alpha occ. eigenvalues -- -0.82848 -0.80736 -0.79943 -0.79410 -0.75208 Alpha occ. eigenvalues -- -0.74294 -0.73084 -0.71744 -0.71546 -0.69832 Alpha occ. eigenvalues -- -0.69110 -0.67942 -0.66600 -0.66414 -0.62989 Alpha occ. eigenvalues -- -0.62571 -0.62248 -0.61729 -0.60978 -0.59041 Alpha occ. eigenvalues -- -0.58760 -0.57567 -0.57021 -0.56857 -0.55828 Alpha occ. eigenvalues -- -0.55552 -0.55201 -0.54776 -0.53974 -0.53947 Alpha occ. eigenvalues -- -0.53669 -0.53139 -0.52081 -0.51842 -0.51639 Alpha occ. eigenvalues -- -0.51407 -0.50418 -0.50340 -0.48887 -0.48717 Alpha occ. eigenvalues -- -0.48353 -0.48218 -0.48063 -0.47677 -0.47602 Alpha occ. eigenvalues -- -0.47479 -0.46313 -0.45998 -0.45709 -0.45094 Alpha occ. eigenvalues -- -0.44862 -0.44723 -0.44213 -0.43867 -0.43677 Alpha occ. eigenvalues -- -0.43456 -0.42845 -0.42816 -0.41793 -0.41528 Alpha occ. eigenvalues -- -0.39301 -0.38340 -0.37340 -0.37014 -0.35696 Alpha occ. eigenvalues -- -0.35167 -0.34728 -0.34392 -0.34339 -0.33070 Alpha occ. eigenvalues -- -0.29185 Alpha virt. eigenvalues -- -0.05154 -0.00761 0.04823 0.04987 0.06824 Alpha virt. eigenvalues -- 0.10698 0.11783 0.12107 0.12811 0.13530 Alpha virt. eigenvalues -- 0.13969 0.14305 0.15024 0.15859 0.16128 Alpha virt. eigenvalues -- 0.16493 0.16617 0.16889 0.17228 0.17522 Alpha virt. eigenvalues -- 0.18103 0.18258 0.18858 0.19196 0.19537 Alpha virt. eigenvalues -- 0.20158 0.20683 0.20791 0.21019 0.21267 Alpha virt. eigenvalues -- 0.21766 0.22010 0.22367 0.22776 0.22862 Alpha virt. eigenvalues -- 0.23160 0.23766 0.23952 0.24224 0.24537 Alpha virt. eigenvalues -- 0.25443 0.25817 0.26307 0.26483 0.27571 Alpha virt. eigenvalues -- 0.28514 0.28840 0.29608 0.30367 0.30773 Alpha virt. eigenvalues -- 0.31146 0.31338 0.31652 0.31901 0.32269 Alpha virt. eigenvalues -- 0.33402 0.34356 0.34573 0.35012 0.35327 Alpha virt. eigenvalues -- 0.36101 0.36119 0.36568 0.36982 0.37558 Alpha virt. eigenvalues -- 0.37853 0.38055 0.38623 0.38991 0.39229 Alpha virt. eigenvalues -- 0.39819 0.40472 0.40730 0.41868 0.42766 Alpha virt. eigenvalues -- 0.43305 0.44209 0.44951 0.45067 0.45818 Alpha virt. eigenvalues -- 0.46387 0.46936 0.47299 0.47831 0.48155 Alpha virt. eigenvalues -- 0.48396 0.48686 0.48990 0.49252 0.49787 Alpha virt. eigenvalues -- 0.50347 0.50479 0.50833 0.51148 0.51433 Alpha virt. eigenvalues -- 0.51751 0.52054 0.52234 0.52478 0.53214 Alpha virt. eigenvalues -- 0.53440 0.54266 0.54482 0.54664 0.54717 Alpha virt. eigenvalues -- 0.55537 0.55928 0.56380 0.56638 0.56805 Alpha virt. eigenvalues -- 0.57883 0.58461 0.58726 0.59309 0.59498 Alpha virt. eigenvalues -- 0.59964 0.60465 0.60969 0.61573 0.62160 Alpha virt. eigenvalues -- 0.62294 0.62701 0.63737 0.63939 0.64345 Alpha virt. eigenvalues -- 0.65052 0.65669 0.65969 0.66203 0.66441 Alpha virt. eigenvalues -- 0.66965 0.67202 0.67307 0.67514 0.67857 Alpha virt. eigenvalues -- 0.68063 0.68501 0.68640 0.69015 0.69237 Alpha virt. eigenvalues -- 0.69482 0.69955 0.70254 0.70403 0.70479 Alpha virt. eigenvalues -- 0.71236 0.71449 0.71844 0.72240 0.72531 Alpha virt. eigenvalues -- 0.72780 0.73687 0.74105 0.74806 0.75482 Alpha virt. eigenvalues -- 0.75875 0.76182 0.76912 0.77763 0.78124 Alpha virt. eigenvalues -- 0.78543 0.80136 0.80332 0.80722 0.81222 Alpha virt. eigenvalues -- 0.81585 0.82137 0.82525 0.82949 0.83212 Alpha virt. eigenvalues -- 0.84383 0.85279 0.85975 0.86507 0.86986 Alpha virt. eigenvalues -- 0.88057 0.88442 0.89276 0.89612 0.90158 Alpha virt. eigenvalues -- 0.91426 0.92531 0.92896 0.93178 0.94023 Alpha virt. eigenvalues -- 0.94254 0.94750 0.95661 0.96405 0.97062 Alpha virt. eigenvalues -- 0.97633 0.98574 0.98940 0.99592 1.00194 Alpha virt. eigenvalues -- 1.00642 1.00872 1.01702 1.02315 1.03537 Alpha virt. eigenvalues -- 1.03954 1.05091 1.05342 1.06320 1.07206 Alpha virt. eigenvalues -- 1.08223 1.09017 1.09269 1.10036 1.10477 Alpha virt. eigenvalues -- 1.11086 1.11855 1.12329 1.13325 1.13936 Alpha virt. eigenvalues -- 1.14498 1.15261 1.15963 1.16499 1.16913 Alpha virt. eigenvalues -- 1.17613 1.17951 1.19137 1.19320 1.19729 Alpha virt. eigenvalues -- 1.19893 1.20976 1.21665 1.22120 1.23177 Alpha virt. eigenvalues -- 1.23555 1.24567 1.25121 1.26171 1.26753 Alpha virt. eigenvalues -- 1.28203 1.28743 1.29940 1.30714 1.32275 Alpha virt. eigenvalues -- 1.33127 1.33377 1.34210 1.35218 1.36513 Alpha virt. eigenvalues -- 1.37712 1.38044 1.38831 1.40894 1.42219 Alpha virt. eigenvalues -- 1.43434 1.43938 1.45724 1.45946 1.47549 Alpha virt. eigenvalues -- 1.47909 1.48461 1.49153 1.49680 1.50646 Alpha virt. eigenvalues -- 1.51728 1.52478 1.52795 1.53088 1.53480 Alpha virt. eigenvalues -- 1.54084 1.54364 1.54602 1.54757 1.54872 Alpha virt. eigenvalues -- 1.55830 1.56198 1.56721 1.57182 1.57405 Alpha virt. eigenvalues -- 1.58465 1.58802 1.59353 1.60224 1.60413 Alpha virt. eigenvalues -- 1.60648 1.61345 1.61890 1.62931 1.63118 Alpha virt. eigenvalues -- 1.63501 1.63925 1.63934 1.64577 1.64820 Alpha virt. eigenvalues -- 1.65192 1.65526 1.65846 1.66710 1.67386 Alpha virt. eigenvalues -- 1.67578 1.67950 1.68597 1.69338 1.69531 Alpha virt. eigenvalues -- 1.69853 1.70223 1.70423 1.71226 1.71416 Alpha virt. eigenvalues -- 1.71917 1.72898 1.73188 1.73565 1.74104 Alpha virt. eigenvalues -- 1.75168 1.75880 1.76246 1.76327 1.77278 Alpha virt. eigenvalues -- 1.77488 1.77893 1.78465 1.79392 1.79718 Alpha virt. eigenvalues -- 1.80993 1.81082 1.81986 1.82432 1.82896 Alpha virt. eigenvalues -- 1.83545 1.83955 1.84326 1.85002 1.85489 Alpha virt. eigenvalues -- 1.86452 1.86650 1.87309 1.87468 1.88016 Alpha virt. eigenvalues -- 1.88386 1.89121 1.90290 1.91085 1.91532 Alpha virt. eigenvalues -- 1.92384 1.93578 1.93890 1.94376 1.95248 Alpha virt. eigenvalues -- 1.95626 1.96041 1.97183 1.97287 1.97970 Alpha virt. eigenvalues -- 1.98188 1.98721 1.99170 1.99316 1.99706 Alpha virt. eigenvalues -- 1.99974 2.00272 2.00685 2.00818 2.01071 Alpha virt. eigenvalues -- 2.01291 2.01680 2.01915 2.02890 2.03262 Alpha virt. eigenvalues -- 2.03920 2.04262 2.05269 2.06245 2.06656 Alpha virt. eigenvalues -- 2.07243 2.08744 2.09380 2.09930 2.10210 Alpha virt. eigenvalues -- 2.11257 2.13136 2.14024 2.15607 2.16201 Alpha virt. eigenvalues -- 2.16548 2.17309 2.18336 2.19862 2.20285 Alpha virt. eigenvalues -- 2.21754 2.22406 2.23179 2.24093 2.24826 Alpha virt. eigenvalues -- 2.25531 2.26370 2.27408 2.28357 2.28897 Alpha virt. eigenvalues -- 2.29477 2.30823 2.33382 2.33581 2.34297 Alpha virt. eigenvalues -- 2.35742 2.37222 2.37982 2.38140 2.38797 Alpha virt. eigenvalues -- 2.39330 2.40259 2.40706 2.41504 2.41797 Alpha virt. eigenvalues -- 2.42494 2.42969 2.43300 2.44356 2.45185 Alpha virt. eigenvalues -- 2.45666 2.46482 2.46999 2.47791 2.49016 Alpha virt. eigenvalues -- 2.50076 2.50507 2.51528 2.51753 2.53176 Alpha virt. eigenvalues -- 2.53483 2.54132 2.56119 2.56624 2.57334 Alpha virt. eigenvalues -- 2.57750 2.59986 2.60685 2.61466 2.61929 Alpha virt. eigenvalues -- 2.62128 2.63560 2.63824 2.64660 2.64762 Alpha virt. eigenvalues -- 2.65212 2.65545 2.66872 2.67436 2.67837 Alpha virt. eigenvalues -- 2.68000 2.68789 2.69321 2.69967 2.70257 Alpha virt. eigenvalues -- 2.70480 2.70705 2.71417 2.72210 2.72498 Alpha virt. eigenvalues -- 2.72706 2.73776 2.74121 2.74404 2.75208 Alpha virt. eigenvalues -- 2.75700 2.76005 2.76726 2.77535 2.77964 Alpha virt. eigenvalues -- 2.78887 2.81185 2.81394 2.81697 2.82335 Alpha virt. eigenvalues -- 2.84026 2.85203 2.85918 2.86143 2.86555 Alpha virt. eigenvalues -- 2.87152 2.88055 2.89385 2.90312 2.91533 Alpha virt. eigenvalues -- 2.91805 2.92081 2.92822 2.93322 2.93796 Alpha virt. eigenvalues -- 2.94504 2.95338 2.95889 2.96356 2.96652 Alpha virt. eigenvalues -- 2.97524 2.98383 2.98757 3.00273 3.00412 Alpha virt. eigenvalues -- 3.00687 3.01165 3.01623 3.03992 3.04171 Alpha virt. eigenvalues -- 3.06127 3.06989 3.07405 3.08506 3.08764 Alpha virt. eigenvalues -- 3.09329 3.10731 3.12449 3.12858 3.14321 Alpha virt. eigenvalues -- 3.16135 3.17133 3.17426 3.18297 3.18646 Alpha virt. eigenvalues -- 3.19735 3.20624 3.20944 3.21577 3.23342 Alpha virt. eigenvalues -- 3.25146 3.26434 3.27707 3.28325 3.29084 Alpha virt. eigenvalues -- 3.29741 3.30234 3.31372 3.33186 3.33730 Alpha virt. eigenvalues -- 3.34831 3.36272 3.36565 3.37657 3.39491 Alpha virt. eigenvalues -- 3.40913 3.43109 3.44039 3.44918 3.46235 Alpha virt. eigenvalues -- 3.46772 3.46875 3.48203 3.50001 3.51353 Alpha virt. eigenvalues -- 3.52856 3.54873 3.57055 3.59367 3.60338 Alpha virt. eigenvalues -- 3.61773 3.62424 3.63620 3.64378 3.70331 Alpha virt. eigenvalues -- 3.73920 3.76255 3.77609 3.80784 3.87534 Alpha virt. eigenvalues -- 3.87754 3.88499 3.89093 3.90236 3.91717 Alpha virt. eigenvalues -- 3.92726 3.92942 3.94749 3.95698 3.99256 Alpha virt. eigenvalues -- 4.01592 4.05011 4.06202 4.07889 4.09198 Alpha virt. eigenvalues -- 4.10971 4.11782 4.12485 4.13593 4.14274 Alpha virt. eigenvalues -- 4.20429 4.22277 4.23031 4.23472 4.23927 Alpha virt. eigenvalues -- 4.24447 4.26430 4.28091 4.28586 4.31919 Alpha virt. eigenvalues -- 4.34107 4.37898 4.38715 4.44013 4.44174 Alpha virt. eigenvalues -- 4.45677 4.68829 4.93127 4.93958 5.03473 Alpha virt. eigenvalues -- 5.12453 5.15973 5.17800 5.18722 5.19693 Alpha virt. eigenvalues -- 5.23368 5.25941 5.28457 5.35004 5.42658 Alpha virt. eigenvalues -- 5.43499 5.45472 5.50798 5.55002 5.65599 Alpha virt. eigenvalues -- 5.69747 5.79000 5.86790 5.94324 5.97348 Alpha virt. eigenvalues -- 23.64546 23.73840 23.76047 23.80230 23.81105 Alpha virt. eigenvalues -- 23.85329 23.96024 23.97711 24.00475 24.01033 Alpha virt. eigenvalues -- 24.03439 24.04558 24.05185 24.06015 24.06615 Alpha virt. eigenvalues -- 24.06973 24.08295 24.08525 24.08830 24.19381 Alpha virt. eigenvalues -- 24.19526 24.23502 24.23710 24.25512 24.32509 Alpha virt. eigenvalues -- 24.32664 49.98444 50.06156 50.07684 50.07860 Alpha virt. eigenvalues -- 50.11526 50.13426 50.15037 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.054903 2 O -0.383177 3 C 0.064447 4 O -0.363897 5 C 0.010342 6 O -0.387618 7 C -0.036518 8 O -0.381319 9 C 0.016531 10 O -0.375990 11 C -0.249796 12 C -0.288639 13 C 0.118417 14 C 0.146980 15 C -0.243511 16 C -0.265993 17 H 0.152066 18 H 0.147712 19 H 0.189441 20 H 0.149794 21 H 0.145245 22 H 0.147076 23 H 0.135423 24 H 0.134298 25 H 0.133444 26 H 0.148142 27 H 0.144337 28 H 0.136359 29 H 0.127795 30 H 0.125083 31 H 0.119667 32 H 0.121902 33 H 0.128718 34 H 0.123447 35 O -0.384401 36 C -0.121363 37 H 0.150895 38 C -0.022172 39 C 0.440661 40 O -0.299108 41 H 0.151904 42 C -0.002450 43 C -0.123026 44 C -0.088660 45 C -0.129918 46 H 0.148398 47 C -0.123916 48 H 0.130818 49 C -0.105774 50 H 0.131723 51 H 0.133192 52 H 0.134582 53 C -0.108881 54 C -0.079578 55 C -0.100710 56 C -0.112734 57 H 0.125921 58 C -0.118396 59 H 0.135216 60 C -0.111705 61 H 0.134596 62 H 0.133750 63 H 0.136030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354681 2 O -0.383177 3 C 0.064447 4 O -0.363897 5 C 0.199783 6 O -0.387618 7 C 0.113276 8 O -0.381319 9 C 0.308852 10 O -0.375990 11 C 0.153369 12 C 0.140199 13 C 0.118417 14 C 0.146980 15 C 0.129034 16 C 0.108075 35 O -0.384401 36 C 0.029531 38 C 0.129731 39 C 0.440661 40 O -0.299108 42 C -0.002450 43 C 0.025372 44 C 0.042158 45 C 0.001805 47 C 0.009275 49 C 0.028808 53 C -0.108881 54 C 0.046343 55 C 0.034506 56 C 0.021862 58 C 0.015354 60 C 0.024324 APT charges: 1 1 C -0.715833 2 O -0.134307 3 C 0.102674 4 O -0.188767 5 C -0.005255 6 O -0.176519 7 C -0.472275 8 O -0.138517 9 C -1.129138 10 O -0.200214 11 C -1.394835 12 C -1.169162 13 C -0.083905 14 C -0.124440 15 C -1.437302 16 C -1.191840 17 H 0.236073 18 H 0.630531 19 H 0.277882 20 H 0.537727 21 H 0.839032 22 H 0.336640 23 H 0.413614 24 H 0.269291 25 H 0.796599 26 H 0.394099 27 H 0.838307 28 H 0.097367 29 H 0.472847 30 H 0.878629 31 H 0.184265 32 H 0.511497 33 H -0.069790 34 H 0.850804 35 O -0.154222 36 C -0.200327 37 H 0.182820 38 C -0.440186 39 C 0.049963 40 O -0.166887 41 H 0.544993 42 C -0.432033 43 C -0.417970 44 C -0.517077 45 C -0.566434 46 H 0.089452 47 C -0.615898 48 H 0.294317 49 C -0.812849 50 H 0.833925 51 H 1.002328 52 H 1.288293 53 C -0.230493 54 C -0.572932 55 C -0.524438 56 C -0.623007 57 H 0.429826 58 C -0.523258 59 H 0.213430 60 C -0.698568 61 H 0.872128 62 H 0.666025 63 H 0.993301 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.150770 2 O -0.134307 3 C 0.102674 4 O -0.188767 5 C 0.272626 6 O -0.176519 7 C 0.065452 8 O -0.138517 9 C 0.046534 10 O -0.200214 11 C 0.084668 12 C 0.160611 13 C -0.083905 14 C -0.124440 15 C 0.098440 16 C 0.100671 35 O -0.154222 36 C -0.017506 38 C 0.104807 39 C 0.049963 40 O -0.166887 42 C -0.432033 43 C -0.328517 44 C -0.222760 45 C 0.267491 47 C 0.386430 49 C 0.475444 53 C -0.230493 54 C -0.143105 55 C -0.311008 56 C 0.249121 58 C 0.142767 60 C 0.294733 Electronic spatial extent (au): = 12306.4523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2320 Y= -0.7126 Z= 7.0168 Tot= 7.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.3241 YY= -178.5099 ZZ= -191.2833 XY= 1.9407 XZ= -12.2503 YZ= 12.0682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7150 YY= 1.5292 ZZ= -11.2442 XY= 1.9407 XZ= -12.2503 YZ= 12.0682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6436 YYY= 13.5345 ZZZ= 39.9293 XYY= -6.8180 XXY= -17.3935 XXZ= -31.8224 XZZ= -13.2347 YZZ= 19.6394 YYZ= -5.6087 XYZ= 20.4074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7887.7923 YYYY= -4192.0328 ZZZZ= -3545.6796 XXXY= 68.7121 XXXZ= -292.4768 YYYX= -3.4706 YYYZ= 161.4057 ZZZX= -34.2727 ZZZY= 107.6826 XXYY= -2025.1927 XXZZ= -1843.0744 YYZZ= -1329.9725 XXYZ= 111.3257 YYXZ= -66.7581 ZZXY= 59.4895 N-N= 3.841882587433D+03 E-N=-1.127138520730D+04 KE= 1.529558029733D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 391.642 8.608 342.552 -14.719 -5.199 371.942 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 -0.000001041 -0.000001989 -0.000004801 2 8 0.000002395 0.000005362 0.000001947 3 6 0.000003069 -0.000004270 -0.000004060 4 8 -0.000000246 -0.000004715 0.000002787 5 6 -0.000012416 -0.000008398 0.000027991 6 8 -0.000004063 0.000008419 -0.000015300 7 6 0.000001405 -0.000001734 -0.000005479 8 8 0.000002835 0.000007736 0.000000192 9 6 -0.000001471 0.000002210 0.000000170 10 8 0.000004026 -0.000002240 -0.000000454 11 6 0.000000027 0.000006308 -0.000002481 12 6 -0.000001336 0.000004423 0.000007619 13 6 -0.000003894 -0.000004081 -0.000009187 14 6 0.000004376 -0.000005529 0.000007278 15 6 -0.000003597 0.000000864 -0.000000217 16 6 -0.000001962 0.000000531 0.000002515 17 1 0.000001925 -0.000000178 -0.000000686 18 1 -0.000002453 -0.000000770 0.000000874 19 1 0.000001782 -0.000001394 0.000002210 20 1 0.000000428 -0.000001667 -0.000000170 21 1 0.000001535 -0.000000188 -0.000002143 22 1 0.000000191 -0.000000552 -0.000001643 23 1 -0.000000114 0.000000090 -0.000003460 24 1 -0.000002312 -0.000000530 -0.000006531 25 1 -0.000000879 -0.000001724 -0.000003690 26 1 -0.000001795 -0.000005718 -0.000003833 27 1 0.000001969 0.000000468 -0.000000766 28 1 0.000006603 -0.000000005 -0.000000894 29 1 -0.000000225 0.000000544 0.000001550 30 1 0.000000102 0.000000173 0.000000754 31 1 -0.000000412 0.000000525 0.000000995 32 1 0.000000368 0.000002417 0.000001330 33 1 -0.000000263 0.000001712 -0.000000280 34 1 0.000000332 0.000003227 -0.000000374 35 8 -0.000909866 -0.000991896 -0.001369834 36 6 0.000578996 0.000184063 0.000626031 37 1 -0.000006422 -0.000004989 -0.000005106 38 6 -0.000700636 -0.002111304 -0.002540718 39 6 0.000016548 0.000018779 -0.000006137 40 8 0.001023189 0.002923054 0.003292492 41 1 0.000000569 -0.000007928 -0.000010929 42 6 0.000001133 -0.000002055 -0.000002337 43 6 0.000001140 0.000001790 0.000002258 44 6 -0.000000579 0.000001525 0.000001995 45 6 -0.000002383 0.000000927 0.000001002 46 1 -0.000000444 0.000000183 -0.000001705 47 6 0.000002661 0.000000111 0.000000656 48 1 -0.000001437 0.000000049 0.000003044 49 6 -0.000000560 0.000003114 -0.000000290 50 1 0.000000472 0.000001170 -0.000000441 51 1 -0.000000537 0.000001748 0.000001590 52 1 0.000000084 0.000002094 0.000000994 53 6 -0.000008763 0.000007635 0.000016540 54 6 0.000006791 0.000002169 -0.000006828 55 6 0.000003739 -0.000003008 -0.000002116 56 6 0.000001016 -0.000006368 0.000000130 57 1 0.000002051 -0.000002413 0.000002850 58 6 -0.000003112 -0.000000028 0.000000621 59 1 0.000002098 -0.000005774 -0.000001814 60 6 0.000002375 -0.000004455 0.000000700 61 1 -0.000001771 -0.000001444 0.000002527 62 1 0.000000671 -0.000003384 0.000001403 63 1 -0.000001912 -0.000002693 0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292492 RMS 0.000438181 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 --- -0.11933 0.00019 0.00025 0.00044 0.00051 Eigenvalues --- 0.00053 0.00086 0.00092 0.00110 0.00122 Eigenvalues --- 0.00149 0.00170 0.00184 0.00219 0.00253 Eigenvalues --- 0.00276 0.00302 0.00390 0.00476 0.00494 Eigenvalues --- 0.00645 0.00748 0.00848 0.00879 0.00925 Eigenvalues --- 0.01197 0.01251 0.01470 0.01534 0.01554 Eigenvalues --- 0.01633 0.01699 0.01903 0.01957 0.02410 Eigenvalues --- 0.02615 0.02794 0.03041 0.03117 0.03212 Eigenvalues --- 0.03356 0.03462 0.03520 0.03828 0.04051 Eigenvalues --- 0.04511 0.04688 0.05066 0.05076 0.05142 Eigenvalues --- 0.05257 0.05304 0.05345 0.05480 0.05530 Eigenvalues --- 0.05649 0.05925 0.05930 0.06053 0.06292 Eigenvalues --- 0.06331 0.06461 0.06554 0.06772 0.06987 Eigenvalues --- 0.07231 0.07484 0.07572 0.07720 0.08132 Eigenvalues --- 0.08478 0.08882 0.08923 0.09499 0.09650 Eigenvalues --- 0.09779 0.09937 0.10353 0.10380 0.10412 Eigenvalues --- 0.10539 0.10654 0.10745 0.11229 0.11556 Eigenvalues --- 0.11850 0.12104 0.12351 0.12795 0.13154 Eigenvalues --- 0.13251 0.13787 0.14624 0.14954 0.15601 Eigenvalues --- 0.16126 0.17735 0.17860 0.18369 0.18563 Eigenvalues --- 0.18659 0.19755 0.20182 0.20555 0.20664 Eigenvalues --- 0.20690 0.21214 0.21980 0.22357 0.22430 Eigenvalues --- 0.23378 0.23644 0.24526 0.24970 0.25650 Eigenvalues --- 0.26222 0.26982 0.29789 0.30729 0.33325 Eigenvalues --- 0.34188 0.36564 0.37767 0.37976 0.41063 Eigenvalues --- 0.42884 0.44308 0.44649 0.45656 0.46041 Eigenvalues --- 0.49191 0.50287 0.53246 0.55347 0.56869 Eigenvalues --- 0.56983 0.58038 0.60006 0.61582 0.63176 Eigenvalues --- 0.64530 0.66854 0.68529 0.68661 0.69138 Eigenvalues --- 0.72376 0.74692 0.75824 0.76419 0.78680 Eigenvalues --- 0.78773 0.79285 0.79415 0.80658 0.81173 Eigenvalues --- 0.83087 0.83849 0.83944 0.84959 0.85347 Eigenvalues --- 0.85706 0.85930 0.86949 0.87740 0.88652 Eigenvalues --- 0.89733 0.90136 0.91037 0.93614 0.94989 Eigenvalues --- 0.98476 1.01446 1.02159 1.02859 1.10796 Eigenvalues --- 1.10928 1.13628 1.14180 1.25809 1.30473 Eigenvalues --- 1.30623 1.30842 1.33497 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Y35 Z36 1 0.69056 0.34362 0.30991 -0.23389 -0.21336 X35 Z39 X38 Y36 Z38 1 -0.20698 -0.19168 -0.18226 -0.16762 -0.14935 RFO step: Lambda0=1.702269139D-04 Lambda=-3.61590653D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.980 TrRot= -0.000171 0.001327 0.001041 0.000059 -0.000014 0.000059 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.59600 0.00000 0.00000 -0.00004 -0.00071 -2.59672 Y1 4.04684 0.00000 0.00000 0.03439 0.03541 4.08224 Z1 1.73989 0.00000 0.00000 0.00600 0.00700 1.74689 X2 -3.96494 0.00000 0.00000 -0.00354 -0.00426 -3.96920 Y2 4.67377 0.00001 0.00000 0.02254 0.02340 4.69716 Z2 -0.48412 0.00000 0.00000 0.00456 0.00555 -0.47857 X3 0.00570 0.00000 0.00000 -0.00652 -0.00708 -0.00138 Y3 3.20439 0.00000 0.00000 0.01498 0.01630 3.22069 Z3 0.78304 0.00000 0.00000 0.00623 0.00728 0.79031 X4 -0.24519 0.00000 0.00000 -0.01153 -0.01205 -0.25724 Y4 3.19579 0.00000 0.00000 0.00138 0.00268 3.19847 Z4 -1.85492 0.00000 0.00000 0.00563 0.00667 -1.84825 X5 3.46809 -0.00001 0.00000 -0.02908 -0.02925 3.43884 Y5 -0.06760 -0.00001 0.00000 -0.00520 -0.00347 -0.07107 Z5 0.53690 0.00003 0.00000 0.01695 0.01804 0.55493 X6 4.69063 0.00000 0.00000 -0.03113 -0.03109 4.65954 Y6 -2.01503 0.00001 0.00000 -0.00651 -0.00463 -2.01966 Z6 1.87208 -0.00002 0.00000 0.01801 0.01912 1.89120 X7 5.34937 0.00000 0.00000 -0.01558 -0.01600 5.33337 Y7 2.12314 0.00000 0.00000 -0.01553 -0.01358 2.10956 Z7 0.69132 -0.00001 0.00000 -0.00252 -0.00141 0.68991 X8 6.43081 0.00000 0.00000 -0.00666 -0.00708 6.42374 Y8 1.72327 0.00001 0.00000 -0.00961 -0.00752 1.71575 Z8 3.10860 0.00000 0.00000 -0.00550 -0.00437 3.10423 X9 4.20466 0.00000 0.00000 0.00016 -0.00057 4.20409 Y9 4.73613 0.00000 0.00000 -0.00941 -0.00758 4.72855 Z9 0.44659 0.00000 0.00000 -0.01205 -0.01095 0.43564 X10 1.81107 0.00000 0.00000 0.00361 0.00283 1.81389 Y10 4.98120 0.00000 0.00000 0.01208 0.01362 4.99482 Z10 1.63629 0.00000 0.00000 -0.01018 -0.00912 1.62718 X11 -1.18501 0.00000 0.00000 0.00148 0.00044 -1.18457 Y11 7.64894 0.00001 0.00000 -0.00033 0.00086 7.64979 Z11 -2.60422 0.00000 0.00000 -0.02024 -0.01921 -2.62343 X12 -3.42348 0.00000 0.00000 -0.01493 -0.01552 -3.43901 Y12 4.16508 0.00000 0.00000 -0.01004 -0.00912 4.15596 Z12 -4.94454 0.00001 0.00000 0.00735 0.00835 -4.93619 X13 -2.20667 0.00000 0.00000 -0.00671 -0.00743 -2.21410 Y13 4.95687 0.00000 0.00000 0.00383 0.00489 4.96176 Z13 -2.48233 -0.00001 0.00000 -0.00117 -0.00016 -2.48250 X14 6.64303 0.00000 0.00000 -0.02049 -0.02059 6.62243 Y14 -0.93242 -0.00001 0.00000 -0.00940 -0.00730 -0.93972 Z14 3.42088 0.00001 0.00000 0.00632 0.00745 3.42832 X15 9.18249 0.00000 0.00000 -0.02791 -0.02789 9.15460 Y15 -1.88270 0.00000 0.00000 -0.02613 -0.02372 -1.90642 Z15 2.45650 0.00000 0.00000 0.00291 0.00408 2.46057 X16 6.18430 0.00000 0.00000 -0.01602 -0.01609 6.16821 Y16 -1.56740 0.00000 0.00000 0.00622 0.00827 -1.55913 Z16 6.17247 0.00000 0.00000 0.01062 0.01174 6.18421 X17 -3.58230 0.00000 0.00000 -0.00341 -0.00392 -3.58622 Y17 2.52690 0.00000 0.00000 0.04633 0.04724 2.57413 Z17 2.71629 0.00000 0.00000 0.02105 0.02204 2.73834 X18 -2.38357 0.00000 0.00000 0.00978 0.00890 -2.37467 Y18 5.67782 0.00000 0.00000 0.04330 0.04435 5.72217 Z18 2.98578 0.00000 0.00000 -0.00740 -0.00639 2.97938 X19 3.15770 0.00000 0.00000 -0.03961 -0.03969 3.11801 Y19 -0.64550 0.00000 0.00000 -0.01196 -0.01026 -0.65576 Z19 -1.41294 0.00000 0.00000 0.02058 0.02166 -1.39128 X20 6.79373 0.00000 0.00000 -0.02284 -0.02322 6.77050 Y20 1.91039 0.00000 0.00000 -0.03169 -0.02957 1.88082 Z20 -0.78200 0.00000 0.00000 -0.00752 -0.00639 -0.78839 X21 5.43610 0.00000 0.00000 0.01065 0.00974 5.44583 Y21 6.12121 0.00000 0.00000 -0.01317 -0.01120 6.11001 Z21 1.34246 0.00000 0.00000 -0.02049 -0.01937 1.32309 X22 4.03501 0.00000 0.00000 0.00020 -0.00056 4.03446 Y22 5.19804 0.00000 0.00000 -0.01746 -0.01566 5.18238 Z22 -1.56138 0.00000 0.00000 -0.01397 -0.01288 -1.57425 X23 0.25747 0.00000 0.00000 -0.00133 -0.00236 0.25511 Y23 7.78513 0.00000 0.00000 -0.01379 -0.01243 7.77270 Z23 -4.07370 0.00000 0.00000 -0.02420 -0.02316 -4.09686 X24 -0.35014 0.00000 0.00000 0.00750 0.00638 -0.34376 Y24 8.19983 0.00000 0.00000 0.00728 0.00857 8.20840 Z24 -0.80439 -0.00001 0.00000 -0.02532 -0.02428 -0.82867 X25 -2.72355 0.00000 0.00000 0.00452 0.00334 -2.72021 Y25 8.94418 0.00000 0.00000 0.00186 0.00287 8.94705 Z25 -3.06225 0.00000 0.00000 -0.02432 -0.02332 -3.08557 X26 -2.00755 0.00000 0.00000 -0.02008 -0.02065 -2.02820 Y26 4.11904 -0.00001 0.00000 -0.01786 -0.01677 4.10227 Z26 -6.44290 0.00000 0.00000 0.00266 0.00368 -6.43923 X27 -4.88497 0.00000 0.00000 -0.01738 -0.01812 -4.90310 Y27 5.52333 0.00000 0.00000 -0.01369 -0.01294 5.51039 Z27 -5.46366 0.00000 0.00000 0.00472 0.00569 -5.45797 X28 -4.29801 0.00001 0.00000 -0.01289 -0.01327 -4.31128 Y28 2.30756 0.00000 0.00000 -0.01003 -0.00921 2.29835 Z28 -4.77598 0.00000 0.00000 0.02145 0.02243 -4.75355 X29 9.24395 0.00000 0.00000 -0.03707 -0.03681 9.20714 Y29 -3.94237 0.00000 0.00000 -0.02599 -0.02358 -3.96596 Z29 2.56235 0.00000 0.00000 0.01079 0.01196 2.57431 X30 10.71260 0.00000 0.00000 -0.02094 -0.02103 10.69157 Y30 -1.11127 0.00000 0.00000 -0.02874 -0.02616 -1.13743 Z30 3.60613 0.00000 0.00000 -0.00451 -0.00332 3.60281 X31 9.46952 0.00000 0.00000 -0.03065 -0.03066 9.43886 Y31 -1.32409 0.00000 0.00000 -0.03492 -0.03248 -1.35657 Z31 0.49100 0.00000 0.00000 -0.00003 0.00114 0.49214 X32 6.29409 0.00000 0.00000 -0.02255 -0.02238 6.27171 Y32 -3.60954 0.00000 0.00000 0.00720 0.00926 -3.60028 Z32 6.44663 0.00000 0.00000 0.02082 0.02195 6.46858 X33 4.31020 0.00000 0.00000 -0.01297 -0.01312 4.29708 Y33 -0.90292 0.00000 0.00000 0.01601 0.01784 -0.88507 Z33 6.70358 0.00000 0.00000 0.00953 0.01063 6.71421 X34 7.61649 0.00000 0.00000 -0.01037 -0.01056 7.60593 Y34 -0.66566 0.00000 0.00000 0.00733 0.00955 -0.65611 Z34 7.35367 0.00000 0.00000 0.00297 0.00412 7.35779 X35 0.72005 -0.00091 0.00000 -0.01530 -0.01558 0.70447 Y35 0.41946 -0.00099 0.00000 0.03938 0.04079 0.46026 Z35 4.25535 -0.00137 0.00000 0.02071 0.02176 4.27711 X36 -3.63289 0.00058 0.00000 0.06283 0.06293 -3.56996 Y36 -2.13585 0.00018 0.00000 0.02000 0.02090 -2.11495 Z36 -1.08811 0.00063 0.00000 0.05619 0.05718 -1.03092 X37 -3.50300 -0.00001 0.00000 0.07863 0.07854 -3.42446 Y37 -0.45236 0.00000 0.00000 0.03356 0.03449 -0.41787 Z37 -2.24286 -0.00001 0.00000 0.07816 0.07915 -2.16370 X38 -1.73766 -0.00070 0.00000 0.01479 0.01510 -1.72256 Y38 -3.88667 -0.00211 0.00000 -0.03204 -0.03092 -3.91759 Z38 -1.26819 -0.00254 0.00000 -0.02172 -0.02070 -1.28889 X39 0.92740 0.00002 0.00000 -0.02132 -0.02159 0.90581 Y39 0.62874 0.00002 0.00000 0.01462 0.01605 0.64479 Z39 1.75376 -0.00001 0.00000 0.02462 0.02567 1.77943 X40 -0.89837 0.00102 0.00000 -0.03883 -0.03887 -0.93724 Y40 -1.34562 0.00292 0.00000 0.02043 0.02165 -1.32397 Z40 1.81426 0.00329 0.00000 0.01015 0.01118 1.82544 X41 -1.80864 0.00000 0.00000 -0.00166 -0.00117 -1.80981 Y41 -5.54455 -0.00001 0.00000 -0.04856 -0.04744 -5.59199 Z41 -0.06580 -0.00001 0.00000 -0.04508 -0.04406 -0.10986 X42 -5.92813 0.00000 0.00000 0.04321 0.04331 -5.88482 Y42 -2.36236 0.00000 0.00000 0.00731 0.00794 -2.35441 Z42 0.42704 0.00000 0.00000 0.03130 0.03226 0.45930 X43 -7.56575 0.00000 0.00000 0.03699 0.03685 -7.52890 Y43 -0.28690 0.00000 0.00000 0.00213 0.00258 -0.28433 Z43 0.53444 0.00000 0.00000 0.01723 0.01816 0.55260 X44 -6.55928 0.00000 0.00000 0.03461 0.03495 -6.52433 Y44 -4.55589 0.00000 0.00000 0.00328 0.00384 -4.55206 Z44 1.76740 0.00000 0.00000 0.01902 0.01998 1.78738 X45 -9.76667 0.00000 0.00000 0.02006 0.01991 -9.74676 Y45 -0.39198 0.00000 0.00000 -0.00744 -0.00726 -0.39925 Z45 1.95759 0.00000 0.00000 -0.00909 -0.00818 1.94941 X46 -7.07078 0.00000 0.00000 0.04176 0.04143 -7.02935 Y46 1.42956 0.00000 0.00000 0.00542 0.00592 1.43548 Z46 -0.47233 0.00000 0.00000 0.02514 0.02609 -0.44624 X47 -8.75861 0.00000 0.00000 0.01837 0.01870 -8.73991 Y47 -4.65555 0.00000 0.00000 -0.00609 -0.00579 -4.66134 Z47 3.18722 0.00000 0.00000 -0.00619 -0.00527 3.18195 X48 -5.34683 0.00000 0.00000 0.04046 0.04100 -5.30583 Y48 -6.20402 0.00000 0.00000 0.00703 0.00773 -6.19628 Z48 1.69463 0.00000 0.00000 0.03357 0.03454 1.72917 X49 -10.36816 0.00000 0.00000 0.01094 0.01103 -10.35713 Y49 -2.57573 0.00000 0.00000 -0.01141 -0.01130 -2.58703 Z49 3.28892 0.00000 0.00000 -0.02016 -0.01926 3.26966 X50 -11.01138 0.00000 0.00000 0.01454 0.01420 -10.99718 Y50 1.23284 0.00000 0.00000 -0.01112 -0.01109 1.22176 Z50 2.02929 0.00000 0.00000 -0.02080 -0.01991 2.00938 X51 -9.22705 0.00000 0.00000 0.01270 0.01322 -9.21383 Y51 -6.36486 0.00000 0.00000 -0.00924 -0.00900 -6.37386 Z51 4.21341 0.00000 0.00000 -0.01402 -0.01310 4.20030 X52 -12.08738 0.00000 0.00000 -0.00105 -0.00096 -12.08834 Y52 -2.66360 0.00000 0.00000 -0.01839 -0.01848 -2.68209 Z52 4.39884 0.00000 0.00000 -0.03927 -0.03839 4.36045 X53 0.30891 -0.00001 0.00000 0.00882 0.00915 0.31806 Y53 -3.86973 0.00001 0.00000 -0.01749 -0.01613 -3.88586 Z53 -3.11902 0.00002 0.00000 -0.01936 -0.01832 -3.13734 X54 2.33053 0.00001 0.00000 0.01048 0.01100 2.34153 Y54 -5.53907 0.00000 0.00000 -0.01990 -0.01829 -5.55736 Z54 -2.77151 -0.00001 0.00000 -0.03293 -0.03186 -2.80337 X55 0.36560 0.00000 0.00000 0.00424 0.00440 0.37000 Y55 -2.20944 0.00000 0.00000 0.00017 0.00154 -2.20790 Z55 -5.18018 0.00000 0.00000 -0.00631 -0.00526 -5.18544 X56 4.39001 0.00000 0.00000 0.00901 0.00954 4.39955 Y56 -5.50398 -0.00001 0.00000 -0.00370 -0.00185 -5.50583 Z56 -4.39311 0.00000 0.00000 -0.03336 -0.03226 -4.42537 X57 2.30196 0.00000 0.00000 0.01159 0.01225 2.31421 Y57 -6.83265 0.00000 0.00000 -0.03260 -0.03100 -6.86365 Z57 -1.18293 0.00000 0.00000 -0.04335 -0.04228 -1.22520 X58 2.42416 0.00000 0.00000 0.00190 0.00208 2.42623 Y58 -2.17731 0.00000 0.00000 0.01314 0.01475 -2.16256 Z58 -6.79923 0.00000 0.00000 -0.00822 -0.00715 -6.80638 X59 -1.19040 0.00000 0.00000 0.00079 0.00081 -1.18959 Y59 -0.92663 -0.00001 0.00000 -0.00083 0.00036 -0.92627 Z59 -5.51939 0.00000 0.00000 0.00581 0.00683 -5.51256 X60 4.44903 0.00000 0.00000 0.00358 0.00394 4.45298 Y60 -3.81132 0.00000 0.00000 0.01184 0.01369 -3.79764 Z60 -6.40224 0.00000 0.00000 -0.02084 -0.01974 -6.42198 X61 5.95425 0.00000 0.00000 0.01136 0.01204 5.96629 Y61 -6.78817 0.00000 0.00000 -0.00341 -0.00138 -6.78955 Z61 -4.08226 0.00000 0.00000 -0.04491 -0.04379 -4.12605 X62 2.45105 0.00000 0.00000 -0.00044 -0.00040 2.45066 Y62 -0.87538 0.00000 0.00000 0.02350 0.02512 -0.85026 Z62 -8.37973 0.00000 0.00000 0.00047 0.00155 -8.37818 X63 6.05918 0.00000 0.00000 0.00220 0.00258 6.06176 Y63 -3.77429 0.00000 0.00000 0.02263 0.02467 -3.74961 Z63 -7.66742 0.00000 0.00000 -0.02220 -0.02108 -7.68850 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.079150 0.001800 NO RMS Displacement 0.021795 0.001200 NO Predicted change in Energy=-1.115297D-04 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 1.381088 2.159030 -0.912361 2 8 0 2.106291 2.477681 0.267811 3 6 0 0.005650 1.704723 -0.410282 4 8 0 0.138708 1.686900 0.986143 5 6 0 -1.819672 -0.032827 -0.295831 6 8 0 -2.467213 -1.059356 -1.008219 7 6 0 -2.819016 1.124064 -0.364188 8 8 0 -3.394457 0.922429 -1.643577 9 6 0 -2.217961 2.507812 -0.222989 10 8 0 -0.951715 2.647913 -0.850867 11 6 0 0.635023 4.039429 1.406779 12 6 0 1.821068 2.182410 2.625028 13 6 0 1.176158 2.615850 1.327282 14 6 0 -3.503063 -0.481787 -1.820991 15 6 0 -4.845228 -0.991850 -1.313173 16 6 0 -3.261163 -0.804250 -3.280275 17 1 0 1.903449 1.361725 -1.439408 18 1 0 1.266975 3.029805 -1.561209 19 1 0 -1.652423 -0.346887 0.733064 20 1 0 -3.581126 1.001860 0.416346 21 1 0 -2.872339 3.242516 -0.690695 22 1 0 -2.129313 2.743388 0.841718 23 1 0 -0.127934 4.103318 2.185495 24 1 0 0.192444 4.340094 0.457520 25 1 0 1.449073 4.722729 1.655469 26 1 0 1.073115 2.152747 3.419053 27 1 0 2.597281 2.895941 2.905338 28 1 0 2.280195 1.198582 2.525123 29 1 0 -4.875837 -2.081376 -1.377857 30 1 0 -5.656471 -0.580284 -1.917285 31 1 0 -4.996597 -0.704737 -0.270591 32 1 0 -3.318561 -1.883608 -3.435259 33 1 0 -2.269594 -0.449058 -3.557655 34 1 0 -4.019668 -0.321833 -3.900596 35 8 0 -0.368712 0.252511 -2.261983 36 6 0 1.884942 -1.127721 0.545025 37 1 0 1.809345 -0.231916 1.148004 38 6 0 0.904577 -2.079569 0.676030 39 6 0 -0.477179 0.345050 -0.940055 40 8 0 0.495384 -0.699264 -0.967058 41 1 0 0.949417 -2.963193 0.048577 42 6 0 3.110870 -1.254490 -0.242070 43 6 0 3.983874 -0.161182 -0.285538 44 6 0 3.447344 -2.415454 -0.949047 45 6 0 5.158570 -0.222111 -1.023012 46 1 0 3.721076 0.747438 0.246309 47 6 0 4.620839 -2.473400 -1.685328 48 1 0 2.800179 -3.283935 -0.922859 49 6 0 5.479631 -1.377835 -1.725851 50 1 0 5.822596 0.634039 -1.050155 51 1 0 4.870100 -3.378086 -2.227505 52 1 0 6.396564 -1.428225 -2.301772 53 6 0 -0.176841 -2.063889 1.652477 54 6 0 -1.249674 -2.944819 1.470378 55 6 0 -0.203748 -1.180313 2.739859 56 6 0 -2.340071 -2.918148 2.327019 57 1 0 -1.235676 -3.632696 0.632454 58 6 0 -1.293207 -1.156914 3.595927 59 1 0 0.623068 -0.505020 2.917083 60 6 0 -2.367678 -2.018457 3.387218 61 1 0 -3.170696 -3.594594 2.164491 62 1 0 -1.305655 -0.465845 4.430494 63 1 0 -3.220043 -1.993507 4.056130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1746092 0.1143707 0.1065235 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 3842.5160669624 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 = 3842.4507521900 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= 0.999997 -0.002055 0.000842 0.001431 Ang= -0.30 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= 43937787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3801. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 3810 466. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3801. Iteration 1 A^-1*A deviation from orthogonality is 4.68D-15 for 3809 2167. Error on total polarization charges = 0.01513 SCF Done: E(RwB97XD) = -1535.16268823 A.U. after 13 cycles NFock= 13 Conv=0.90D-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 0.000011640 0.000013167 0.000008139 2 8 0.000003937 -0.000009429 -0.000023454 3 6 0.000010160 -0.000001285 0.000036751 4 8 -0.000018051 0.000021842 -0.000013489 5 6 -0.000015569 0.000015087 0.000009452 6 8 0.000026792 0.000016960 0.000007755 7 6 -0.000012411 -0.000001730 -0.000003643 8 8 -0.000003120 -0.000025410 -0.000020502 9 6 -0.000011317 -0.000013405 0.000004660 10 8 0.000013875 -0.000003422 -0.000041902 11 6 0.000002427 -0.000012002 -0.000012158 12 6 -0.000007159 -0.000007213 0.000008887 13 6 -0.000005865 0.000006925 -0.000010114 14 6 -0.000017768 -0.000003755 0.000007405 15 6 -0.000018279 -0.000009041 0.000010246 16 6 -0.000006754 0.000004839 0.000007793 17 1 0.000008395 0.000035916 -0.000008804 18 1 0.000000677 -0.000006869 -0.000021469 19 1 -0.000005383 -0.000009585 0.000004988 20 1 -0.000026927 -0.000007479 0.000016948 21 1 -0.000005276 -0.000017477 -0.000012109 22 1 -0.000002784 -0.000008174 0.000000808 23 1 -0.000010970 -0.000008345 0.000002169 24 1 0.000001920 -0.000006975 -0.000019169 25 1 0.000001797 -0.000004416 -0.000012139 26 1 -0.000011016 -0.000006685 0.000008883 27 1 -0.000004192 -0.000005456 0.000002385 28 1 0.000004857 0.000021161 -0.000008731 29 1 -0.000015098 0.000002824 0.000005749 30 1 -0.000014249 -0.000014504 -0.000004520 31 1 -0.000015530 -0.000013710 0.000008737 32 1 -0.000007461 0.000016698 0.000008186 33 1 0.000002061 -0.000003162 -0.000010142 34 1 -0.000006735 -0.000000728 -0.000002090 35 8 0.000123017 0.000148139 0.000004116 36 6 0.000831726 -0.000367107 0.000251975 37 1 -0.000021665 -0.000136915 0.000002964 38 6 -0.000525563 0.000330086 -0.000314310 39 6 -0.000041656 0.000017741 0.000176916 40 8 -0.000137054 -0.000023385 0.000006150 41 1 -0.000051970 0.000089294 -0.000056955 42 6 -0.000111902 -0.000000743 -0.000018041 43 6 -0.000041976 -0.000021555 0.000032494 44 6 -0.000010346 0.000014544 0.000022469 45 6 0.000067061 0.000000118 -0.000025485 46 1 0.000011610 0.000006516 0.000020805 47 6 0.000041877 0.000020551 -0.000024049 48 1 -0.000004162 0.000012366 0.000018284 49 6 0.000009612 -0.000014560 -0.000007660 50 1 0.000021855 -0.000009718 -0.000013443 51 1 0.000013113 0.000001774 -0.000011188 52 1 0.000042172 -0.000004490 -0.000042073 53 6 -0.000099793 -0.000016008 0.000064647 54 6 0.000043456 -0.000048380 -0.000020212 55 6 0.000027596 0.000034030 -0.000024265 56 6 -0.000006805 0.000000931 0.000007115 57 1 0.000007484 0.000004711 -0.000036863 58 6 -0.000029384 0.000004257 0.000004686 59 1 0.000016871 0.000003744 0.000023617 60 6 -0.000006497 -0.000008770 0.000020153 61 1 -0.000006445 0.000009680 -0.000017103 62 1 -0.000001467 -0.000006606 0.000016739 63 1 -0.000007390 0.000004591 0.000003011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000831726 RMS 0.000091187 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 --- -0.11941 0.00019 0.00025 0.00044 0.00051 Eigenvalues --- 0.00053 0.00085 0.00092 0.00109 0.00122 Eigenvalues --- 0.00148 0.00169 0.00183 0.00218 0.00253 Eigenvalues --- 0.00276 0.00302 0.00384 0.00474 0.00493 Eigenvalues --- 0.00645 0.00748 0.00847 0.00878 0.00925 Eigenvalues --- 0.01197 0.01251 0.01470 0.01534 0.01554 Eigenvalues --- 0.01633 0.01698 0.01903 0.01956 0.02409 Eigenvalues --- 0.02615 0.02795 0.03041 0.03117 0.03212 Eigenvalues --- 0.03356 0.03462 0.03520 0.03827 0.04053 Eigenvalues --- 0.04511 0.04687 0.05066 0.05076 0.05142 Eigenvalues --- 0.05257 0.05304 0.05345 0.05480 0.05530 Eigenvalues --- 0.05649 0.05925 0.05930 0.06053 0.06292 Eigenvalues --- 0.06331 0.06461 0.06555 0.06772 0.06987 Eigenvalues --- 0.07230 0.07485 0.07571 0.07719 0.08132 Eigenvalues --- 0.08477 0.08882 0.08922 0.09499 0.09651 Eigenvalues --- 0.09778 0.09937 0.10353 0.10379 0.10412 Eigenvalues --- 0.10539 0.10654 0.10744 0.11229 0.11556 Eigenvalues --- 0.11850 0.12103 0.12352 0.12794 0.13154 Eigenvalues --- 0.13251 0.13787 0.14624 0.14955 0.15601 Eigenvalues --- 0.16123 0.17735 0.17861 0.18369 0.18564 Eigenvalues --- 0.18659 0.19755 0.20182 0.20555 0.20665 Eigenvalues --- 0.20690 0.21213 0.21980 0.22357 0.22430 Eigenvalues --- 0.23377 0.23644 0.24527 0.24969 0.25651 Eigenvalues --- 0.26223 0.26981 0.29789 0.30729 0.33325 Eigenvalues --- 0.34189 0.36564 0.37767 0.37975 0.41064 Eigenvalues --- 0.42885 0.44310 0.44645 0.45656 0.46041 Eigenvalues --- 0.49191 0.50287 0.53246 0.55348 0.56869 Eigenvalues --- 0.56983 0.58038 0.60007 0.61582 0.63176 Eigenvalues --- 0.64530 0.66854 0.68529 0.68661 0.69138 Eigenvalues --- 0.72376 0.74692 0.75824 0.76419 0.78681 Eigenvalues --- 0.78774 0.79283 0.79415 0.80659 0.81173 Eigenvalues --- 0.83087 0.83850 0.83945 0.84958 0.85345 Eigenvalues --- 0.85706 0.85932 0.86949 0.87739 0.88652 Eigenvalues --- 0.89734 0.90136 0.91036 0.93614 0.94989 Eigenvalues --- 0.98476 1.01446 1.02159 1.02859 1.10796 Eigenvalues --- 1.10929 1.13628 1.14181 1.25808 1.30473 Eigenvalues --- 1.30623 1.30842 1.33497 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Y35 Z36 1 0.69017 0.34384 0.30971 -0.23412 -0.21396 X35 Z39 X38 Y36 Z38 1 -0.20705 -0.19188 -0.18208 -0.16779 -0.14893 RFO step: Lambda0=5.947607131D-08 Lambda=-2.91188504D-05. Linear search not attempted -- option 19 set. TrRot= 0.000230 0.000835 0.000113 -1.134042 0.000129 1.134146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.59672 0.00001 0.00000 0.00785 0.00774 -2.58898 Y1 4.08224 0.00001 0.00000 0.02216 0.02252 4.10477 Z1 1.74689 0.00001 0.00000 -0.00291 -0.00218 1.74471 X2 -3.96920 0.00000 0.00000 0.00365 0.00336 -3.96583 Y2 4.69716 -0.00001 0.00000 0.01350 0.01398 4.71114 Z2 -0.47857 -0.00002 0.00000 -0.00253 -0.00166 -0.48022 X3 -0.00138 0.00001 0.00000 0.00248 0.00242 0.00104 Y3 3.22069 0.00000 0.00000 0.00790 0.00864 3.22934 Z3 0.79031 0.00004 0.00000 -0.00510 -0.00461 0.78570 X4 -0.25724 -0.00002 0.00000 -0.00323 -0.00343 -0.26067 Y4 3.19847 0.00002 0.00000 -0.00225 -0.00123 3.19724 Z4 -1.84825 -0.00001 0.00000 -0.00455 -0.00405 -1.85230 X5 3.43884 -0.00002 0.00000 -0.00834 -0.00807 3.43077 Y5 -0.07107 0.00002 0.00000 -0.00628 -0.00515 -0.07622 Z5 0.55493 0.00001 0.00000 0.01060 0.01051 0.56545 X6 4.65954 0.00003 0.00000 -0.01732 -0.01678 4.64276 Y6 -2.01966 0.00002 0.00000 -0.00515 -0.00406 -2.02372 Z6 1.89120 0.00001 0.00000 0.02033 0.01996 1.91116 X7 5.33337 -0.00001 0.00000 0.00037 0.00041 5.33378 Y7 2.10956 0.00000 0.00000 -0.01412 -0.01281 2.09675 Z7 0.68991 0.00000 0.00000 -0.00043 -0.00036 0.68955 X8 6.42374 0.00000 0.00000 -0.00262 -0.00240 6.42134 Y8 1.71575 -0.00003 0.00000 -0.00572 -0.00458 1.71117 Z8 3.10423 -0.00002 0.00000 0.00228 0.00225 3.10648 X9 4.20409 -0.00001 0.00000 0.00935 0.00911 4.21320 Y9 4.72855 -0.00001 0.00000 -0.01180 -0.01058 4.71797 Z9 0.43564 0.00000 0.00000 -0.01649 -0.01606 0.41958 X10 1.81389 0.00001 0.00000 0.01106 0.01086 1.82475 Y10 4.99482 0.00000 0.00000 0.00439 0.00523 5.00005 Z10 1.62718 -0.00004 0.00000 -0.01632 -0.01573 1.61145 X11 -1.18457 0.00000 0.00000 0.00691 0.00620 -1.17837 Y11 7.64979 -0.00001 0.00000 -0.00420 -0.00318 7.64662 Z11 -2.62343 -0.00001 0.00000 -0.02411 -0.02304 -2.64647 X12 -3.43901 -0.00001 0.00000 -0.01016 -0.01063 -3.44964 Y12 4.15596 -0.00001 0.00000 -0.00872 -0.00767 4.14829 Z12 -4.93619 0.00001 0.00000 -0.00074 0.00004 -4.93615 X13 -2.21410 -0.00001 0.00000 -0.00071 -0.00113 -2.21523 Y13 4.96176 0.00001 0.00000 -0.00038 0.00052 4.96228 Z13 -2.48250 -0.00001 0.00000 -0.00814 -0.00733 -2.48983 X14 6.62243 -0.00002 0.00000 -0.01547 -0.01495 6.60748 Y14 -0.93972 0.00000 0.00000 -0.00514 -0.00402 -0.94373 Z14 3.42832 0.00001 0.00000 0.01796 0.01761 3.44593 X15 9.15460 -0.00002 0.00000 -0.01892 -0.01836 9.13624 Y15 -1.90642 -0.00001 0.00000 -0.02346 -0.02196 -1.92838 Z15 2.46057 0.00001 0.00000 0.02758 0.02697 2.48754 X16 6.16821 -0.00001 0.00000 -0.02292 -0.02219 6.14602 Y16 -1.55913 0.00000 0.00000 0.01337 0.01413 -1.54500 Z16 6.18421 0.00001 0.00000 0.02101 0.02061 6.20482 X17 -3.58622 0.00001 0.00000 0.00549 0.00559 -3.58063 Y17 2.57413 0.00004 0.00000 0.03151 0.03166 2.60579 Z17 2.73834 -0.00001 0.00000 0.00905 0.00966 2.74799 X18 -2.37467 0.00000 0.00000 0.01705 0.01684 -2.35783 Y18 5.72217 -0.00001 0.00000 0.02877 0.02901 5.75118 Z18 2.97938 -0.00002 0.00000 -0.01321 -0.01230 2.96709 X19 3.11801 -0.00001 0.00000 -0.01049 -0.01026 3.10775 Y19 -0.65576 -0.00001 0.00000 -0.01479 -0.01347 -0.66923 Z19 -1.39128 0.00000 0.00000 0.01355 0.01341 -1.37787 X20 6.77050 -0.00003 0.00000 0.00015 0.00015 6.77065 Y20 1.88082 -0.00001 0.00000 -0.02786 -0.02622 1.85460 Z20 -0.78839 0.00002 0.00000 0.00148 0.00144 -0.78695 X21 5.44583 -0.00001 0.00000 0.01464 0.01431 5.46014 Y21 6.11001 -0.00002 0.00000 -0.00987 -0.00861 6.10140 Z21 1.32309 -0.00001 0.00000 -0.02694 -0.02641 1.29668 X22 4.03446 0.00000 0.00000 0.00921 0.00881 4.04327 Y22 5.18238 -0.00001 0.00000 -0.02493 -0.02349 5.15890 Z22 -1.57425 0.00000 0.00000 -0.01952 -0.01903 -1.59328 X23 0.25511 -0.00001 0.00000 0.00225 0.00144 0.25655 Y23 7.77270 -0.00001 0.00000 -0.01595 -0.01461 7.75809 Z23 -4.09686 0.00000 0.00000 -0.02971 -0.02871 -4.12557 X24 -0.34376 0.00000 0.00000 0.01520 0.01453 -0.32923 Y24 8.20840 -0.00001 0.00000 0.00140 0.00230 8.21070 Z24 -0.82867 -0.00002 0.00000 -0.02968 -0.02859 -0.85726 X25 -2.72021 0.00000 0.00000 0.00952 0.00865 -2.71157 Y25 8.94705 0.00000 0.00000 -0.00144 -0.00053 8.94652 Z25 -3.08557 -0.00001 0.00000 -0.02503 -0.02372 -3.10929 X26 -2.02820 -0.00001 0.00000 -0.01486 -0.01541 -2.04360 Y26 4.10227 -0.00001 0.00000 -0.02074 -0.01937 4.08290 Z26 -6.43923 0.00001 0.00000 -0.00476 -0.00406 -6.44329 X27 -4.90310 0.00000 0.00000 -0.00721 -0.00785 -4.91095 Y27 5.51039 -0.00001 0.00000 -0.00643 -0.00547 5.50492 Z27 -5.45797 0.00000 0.00000 -0.00304 -0.00202 -5.45999 X28 -4.31128 0.00000 0.00000 -0.01610 -0.01637 -4.32765 Y28 2.29835 0.00002 0.00000 -0.00480 -0.00386 2.29449 Z28 -4.75355 -0.00001 0.00000 0.01108 0.01169 -4.74186 X29 9.20714 -0.00002 0.00000 -0.02991 -0.02912 9.17802 Y29 -3.96596 0.00000 0.00000 -0.02312 -0.02164 -3.98759 Z29 2.57431 0.00001 0.00000 0.04038 0.03953 2.61383 X30 10.69157 -0.00001 0.00000 -0.01650 -0.01595 10.67561 Y30 -1.13743 -0.00001 0.00000 -0.02443 -0.02290 -1.16034 Z30 3.60281 0.00000 0.00000 0.02487 0.02426 3.62707 X31 9.43886 -0.00002 0.00000 -0.01381 -0.01341 9.42545 Y31 -1.35657 -0.00001 0.00000 -0.03719 -0.03543 -1.39200 Z31 0.49214 0.00001 0.00000 0.02446 0.02390 0.51603 X32 6.27171 -0.00001 0.00000 -0.03296 -0.03200 6.23970 Y32 -3.60028 0.00002 0.00000 0.01458 0.01530 -3.58498 Z32 6.46858 0.00001 0.00000 0.03356 0.03292 6.50150 X33 4.29708 0.00000 0.00000 -0.02057 -0.01988 4.27719 Y33 -0.88507 0.00000 0.00000 0.02519 0.02569 -0.85939 Z33 6.71421 -0.00001 0.00000 0.01415 0.01393 6.72814 X34 7.60593 -0.00001 0.00000 -0.02059 -0.01989 7.58603 Y34 -0.65611 0.00000 0.00000 0.01381 0.01458 -0.64153 Z34 7.35779 0.00000 0.00000 0.01780 0.01743 7.37522 X35 0.70447 0.00012 0.00000 -0.01086 -0.01045 0.69402 Y35 0.46026 0.00015 0.00000 0.01902 0.01943 0.47969 Z35 4.27711 0.00000 0.00000 0.00613 0.00626 4.28337 X36 -3.56996 0.00083 0.00000 0.01595 0.01635 -3.55362 Y36 -2.11495 -0.00037 0.00000 0.00162 0.00221 -2.11274 Z36 -1.03092 0.00025 0.00000 0.01177 0.01183 -1.01910 X37 -3.42446 -0.00002 0.00000 0.01283 0.01298 -3.41147 Y37 -0.41787 -0.00014 0.00000 0.00452 0.00525 -0.41262 Z37 -2.16370 0.00000 0.00000 0.01644 0.01669 -2.14702 X38 -1.72256 -0.00053 0.00000 0.00495 0.00552 -1.71704 Y38 -3.91759 0.00033 0.00000 -0.00447 -0.00367 -3.92125 Z38 -1.28889 -0.00031 0.00000 -0.01105 -0.01130 -1.30019 X39 0.90581 -0.00004 0.00000 -0.00622 -0.00596 0.89985 Y39 0.64479 0.00002 0.00000 0.00857 0.00929 0.65409 Z39 1.77943 0.00018 0.00000 0.00534 0.00548 1.78492 X40 -0.93724 -0.00014 0.00000 -0.00855 -0.00808 -0.94533 Y40 -1.32397 -0.00002 0.00000 0.01253 0.01305 -1.31092 Z40 1.82544 0.00001 0.00000 0.01077 0.01078 1.83622 X41 -1.80981 -0.00005 0.00000 0.00645 0.00726 -1.80256 Y41 -5.59199 0.00009 0.00000 -0.00900 -0.00834 -5.60033 Z41 -0.10986 -0.00006 0.00000 -0.01749 -0.01793 -0.12779 X42 -5.88482 -0.00011 0.00000 0.01494 0.01544 -5.86938 Y42 -2.35441 0.00000 0.00000 -0.00435 -0.00418 -2.35859 Z42 0.45930 -0.00002 0.00000 0.01161 0.01177 0.47107 X43 -7.52890 -0.00004 0.00000 0.01549 0.01578 -7.51312 Y43 -0.28433 -0.00002 0.00000 -0.00488 -0.00490 -0.28923 Z43 0.55260 0.00003 0.00000 0.01939 0.01988 0.57248 X44 -6.52433 -0.00001 0.00000 0.01561 0.01641 -6.50791 Y44 -4.55206 0.00001 0.00000 -0.00888 -0.00893 -4.56099 Z44 1.78738 0.00002 0.00000 0.00357 0.00350 1.79088 X45 -9.74676 0.00007 0.00000 0.01472 0.01510 -9.73167 Y45 -0.39925 0.00000 0.00000 -0.01085 -0.01126 -0.41051 Z45 1.94941 -0.00003 0.00000 0.01748 0.01807 1.96748 X46 -7.02935 0.00001 0.00000 0.01560 0.01566 -7.01369 Y46 1.43548 0.00001 0.00000 -0.00085 -0.00070 1.43478 Z46 -0.44624 0.00002 0.00000 0.02615 0.02681 -0.41943 X47 -8.73991 0.00004 0.00000 0.01483 0.01572 -8.72419 Y47 -4.66134 0.00002 0.00000 -0.01498 -0.01543 -4.67676 Z47 3.18195 -0.00002 0.00000 0.00181 0.00185 3.18380 X48 -5.30583 0.00000 0.00000 0.01650 0.01747 -5.28836 Y48 -6.19628 0.00001 0.00000 -0.00799 -0.00791 -6.20419 Z48 1.72917 0.00002 0.00000 -0.00070 -0.00102 1.72815 X49 -10.35713 0.00001 0.00000 0.01394 0.01462 -10.34252 Y49 -2.58703 -0.00001 0.00000 -0.01622 -0.01685 -2.60388 Z49 3.26966 -0.00001 0.00000 0.00818 0.00855 3.27820 X50 -10.99718 0.00002 0.00000 0.01454 0.01475 -10.98243 Y50 1.22176 -0.00001 0.00000 -0.01128 -0.01183 1.20993 Z50 2.00938 -0.00001 0.00000 0.02276 0.02361 2.03299 X51 -9.21383 0.00001 0.00000 0.01514 0.01626 -9.19757 Y51 -6.37386 0.00000 0.00000 -0.01903 -0.01964 -6.39350 Z51 4.20030 -0.00001 0.00000 -0.00480 -0.00493 4.19537 X52 -12.08834 0.00004 0.00000 0.01290 0.01365 -12.07470 Y52 -2.68209 0.00000 0.00000 -0.02123 -0.02217 -2.70425 Z52 4.36045 -0.00004 0.00000 0.00582 0.00628 4.36673 X53 0.31806 -0.00010 0.00000 0.00113 0.00160 0.31966 Y53 -3.88586 -0.00002 0.00000 0.00401 0.00525 -3.88061 Z53 -3.13734 0.00006 0.00000 -0.01334 -0.01370 -3.15104 X54 2.34153 0.00004 0.00000 0.00080 0.00146 2.34299 Y54 -5.55736 -0.00005 0.00000 -0.00003 0.00138 -5.55598 Z54 -2.80337 -0.00002 0.00000 -0.02765 -0.02831 -2.83168 X55 0.37000 0.00003 0.00000 -0.00127 -0.00109 0.36891 Y55 -2.20790 0.00003 0.00000 0.01656 0.01804 -2.18986 Z55 -5.18544 -0.00002 0.00000 -0.00368 -0.00384 -5.18929 X56 4.39955 -0.00001 0.00000 -0.00207 -0.00150 4.39805 Y56 -5.50583 0.00000 0.00000 0.00915 0.01097 -5.49487 Z56 -4.42537 0.00001 0.00000 -0.03098 -0.03174 -4.45711 X57 2.31421 0.00001 0.00000 0.00247 0.00335 2.31756 Y57 -6.86365 0.00000 0.00000 -0.01084 -0.00962 -6.87326 Z57 -1.22520 -0.00004 0.00000 -0.03652 -0.03733 -1.26253 X58 2.42623 -0.00003 0.00000 -0.00429 -0.00421 2.42202 Y58 -2.16256 0.00000 0.00000 0.02549 0.02737 -2.13519 Z58 -6.80638 0.00000 0.00000 -0.00689 -0.00716 -6.81354 X59 -1.18959 0.00002 0.00000 -0.00153 -0.00151 -1.19110 Y59 -0.92627 0.00000 0.00000 0.01851 0.01986 -0.90641 Z59 -5.51256 0.00002 0.00000 0.00631 0.00638 -5.50618 X60 4.45298 -0.00001 0.00000 -0.00452 -0.00424 4.44873 Y60 -3.79764 -0.00001 0.00000 0.02198 0.02403 -3.77361 Z60 -6.42198 0.00002 0.00000 -0.02024 -0.02081 -6.44279 X61 5.96629 -0.00001 0.00000 -0.00245 -0.00174 5.96455 Y61 -6.78955 0.00001 0.00000 0.00596 0.00790 -6.78165 Z61 -4.12605 -0.00002 0.00000 -0.04258 -0.04358 -4.16963 X62 2.45066 0.00000 0.00000 -0.00634 -0.00648 2.44417 Y62 -0.85026 -0.00001 0.00000 0.03515 0.03722 -0.81304 Z62 -8.37818 0.00002 0.00000 0.00113 0.00101 -8.37717 X63 6.06176 -0.00001 0.00000 -0.00663 -0.00643 6.05532 Y63 -3.74961 0.00000 0.00000 0.02909 0.03146 -3.71816 Z63 -7.68850 0.00000 0.00000 -0.02268 -0.02333 -7.71183 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.043584 0.001800 NO RMS Displacement 0.015868 0.001200 NO Predicted change in Energy=-1.509539D-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 1.375813 2.164762 -0.925830 2 8 0 2.102369 2.487984 0.252179 3 6 0 0.003283 1.705529 -0.419967 4 8 0 0.138637 1.692625 0.976354 5 6 0 -1.815045 -0.040078 -0.302046 6 8 0 -2.456663 -1.071705 -1.012400 7 6 0 -2.819861 1.111397 -0.373524 8 8 0 -3.392889 0.904422 -1.653152 9 6 0 -2.224706 2.497860 -0.233637 10 8 0 -0.959128 2.642916 -0.861986 11 6 0 0.627549 4.047554 1.390399 12 6 0 1.823432 2.197936 2.610449 13 6 0 1.173866 2.625835 1.313131 14 6 0 -3.493515 -0.500864 -1.828648 15 6 0 -4.833733 -1.017951 -1.322865 16 6 0 -3.246644 -0.824004 -3.287049 17 1 0 1.900330 1.368957 -1.453112 18 1 0 1.256499 3.034211 -1.575648 19 1 0 -1.646961 -0.351003 0.727656 20 1 0 -3.582183 0.987038 0.406499 21 1 0 -2.882210 3.229677 -0.701510 22 1 0 -2.136733 2.734329 0.830994 23 1 0 -0.133411 4.110325 2.171225 24 1 0 0.180849 4.343921 0.441673 25 1 0 1.439570 4.734736 1.634993 26 1 0 1.077556 2.167139 3.406435 27 1 0 2.597393 2.915307 2.887152 28 1 0 2.286522 1.215805 2.511711 29 1 0 -4.857650 -2.107798 -1.386371 30 1 0 -5.646261 -0.611933 -1.928952 31 1 0 -4.988587 -0.730604 -0.280817 32 1 0 -3.297807 -1.903901 -3.440813 33 1 0 -2.256441 -0.463819 -3.562896 34 1 0 -4.006428 -0.346467 -3.909574 35 8 0 -0.361922 0.245405 -2.267154 36 6 0 1.877118 -1.121762 0.548032 37 1 0 1.802187 -0.220114 1.141943 38 6 0 0.903199 -2.076578 0.697574 39 6 0 -0.473617 0.341985 -0.945567 40 8 0 0.500999 -0.699672 -0.967321 41 1 0 0.948238 -2.967105 0.080024 42 6 0 3.104082 -1.256494 -0.237392 43 6 0 3.975992 -0.163161 -0.292504 44 6 0 3.441442 -2.424713 -0.931437 45 6 0 5.151521 -0.231726 -1.027885 46 1 0 3.712177 0.751239 0.228974 47 6 0 4.615771 -2.490360 -1.665729 48 1 0 2.794450 -3.292997 -0.896987 49 6 0 5.474227 -1.395131 -1.717170 50 1 0 5.815010 0.624475 -1.063728 51 1 0 4.865829 -3.400919 -2.197652 52 1 0 6.392039 -1.451670 -2.290981 53 6 0 -0.176712 -2.050108 1.674525 54 6 0 -1.248623 -2.935282 1.505885 55 6 0 -0.203565 -1.152016 2.750282 56 6 0 -2.337964 -2.898330 2.363495 57 1 0 -1.234569 -3.634951 0.677722 58 6 0 -1.291882 -1.118478 3.607279 59 1 0 0.622798 -0.473804 2.917710 60 6 0 -2.365488 -1.984179 3.411383 61 1 0 -3.167799 -3.578250 2.211627 62 1 0 -1.304189 -0.416246 4.432517 63 1 0 -3.217096 -1.951234 4.080936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741576 0.1144282 0.1067527 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 3842.4818022563 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 = 3842.4164932403 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= 0.999993 0.003685 0.000243 -0.000348 Ang= 0.43 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 7.77D-15 for 3806. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2023 730. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3806. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3262 2008. Error on total polarization charges = 0.01512 SCF Done: E(RwB97XD) = -1535.16270002 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 0.000007209 0.000001009 -0.000001034 2 8 0.000026020 0.000010356 -0.000025283 3 6 0.000016212 -0.000007991 0.000014364 4 8 -0.000010781 0.000006359 0.000029063 5 6 -0.000013265 0.000023289 -0.000008118 6 8 0.000001143 0.000055272 0.000005657 7 6 -0.000010124 -0.000012827 -0.000009879 8 8 0.000011374 -0.000072987 0.000003681 9 6 -0.000014848 -0.000010301 0.000006492 10 8 0.000027428 -0.000038590 -0.000040569 11 6 0.000018897 -0.000030634 -0.000005318 12 6 0.000013486 -0.000018974 0.000006407 13 6 -0.000001900 0.000004234 0.000015212 14 6 0.000004492 0.000022886 0.000004117 15 6 -0.000019808 -0.000013395 0.000004031 16 6 -0.000003690 -0.000011213 -0.000020784 17 1 0.000038451 0.000039874 -0.000038633 18 1 -0.000003062 -0.000047249 -0.000039536 19 1 0.000001686 0.000032049 0.000038771 20 1 -0.000026162 0.000003491 0.000029413 21 1 -0.000015170 -0.000028737 -0.000008025 22 1 -0.000007779 -0.000005314 0.000033639 23 1 -0.000030899 -0.000004894 0.000030892 24 1 -0.000016251 -0.000004989 -0.000032759 25 1 0.000002722 -0.000002715 -0.000001421 26 1 -0.000019376 0.000000368 0.000029575 27 1 -0.000001885 -0.000002825 -0.000005495 28 1 0.000020016 0.000028188 0.000006006 29 1 -0.000000588 0.000057291 0.000001180 30 1 -0.000002055 -0.000007133 0.000001375 31 1 -0.000012192 -0.000009571 0.000036594 32 1 -0.000001371 0.000050377 -0.000007899 33 1 0.000037030 -0.000000526 -0.000015225 34 1 -0.000001872 -0.000006964 0.000000834 35 8 0.000059506 0.000048273 -0.000002539 36 6 0.000168916 -0.000214609 0.000004169 37 1 0.000006757 -0.000005000 -0.000025897 38 6 -0.000198942 0.000133771 -0.000084400 39 6 -0.000018221 -0.000027631 0.000031099 40 8 0.000040219 0.000083120 0.000073760 41 1 -0.000021106 0.000008916 -0.000032115 42 6 0.000015138 -0.000043790 -0.000021316 43 6 -0.000023994 0.000014837 0.000004121 44 6 -0.000001477 0.000022605 -0.000001827 45 6 0.000000322 -0.000018020 0.000003285 46 1 -0.000003749 -0.000014655 -0.000001520 47 6 0.000006734 -0.000008803 -0.000000683 48 1 0.000004881 -0.000007486 0.000000951 49 6 -0.000009925 0.000039159 -0.000007725 50 1 -0.000011792 0.000009466 0.000002448 51 1 0.000004484 0.000013046 -0.000006592 52 1 0.000003374 0.000007843 -0.000004835 53 6 0.000000451 0.000002394 -0.000034134 54 6 -0.000004406 0.000005469 -0.000010239 55 6 0.000011463 -0.000036411 0.000016451 56 6 -0.000011457 0.000021566 -0.000011439 57 1 -0.000001496 0.000030524 -0.000042130 58 6 0.000009745 -0.000017651 0.000012417 59 1 0.000010589 -0.000002552 0.000021655 60 6 -0.000016230 -0.000030271 0.000041854 61 1 -0.000022557 0.000022576 -0.000006305 62 1 0.000001731 -0.000028310 0.000030994 63 1 -0.000012045 -0.000005586 0.000013169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214609 RMS 0.000035245 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 --- -0.11940 0.00021 0.00027 0.00044 0.00050 Eigenvalues --- 0.00053 0.00084 0.00093 0.00109 0.00122 Eigenvalues --- 0.00148 0.00169 0.00183 0.00219 0.00253 Eigenvalues --- 0.00276 0.00302 0.00383 0.00474 0.00492 Eigenvalues --- 0.00645 0.00748 0.00846 0.00878 0.00925 Eigenvalues --- 0.01196 0.01251 0.01470 0.01534 0.01554 Eigenvalues --- 0.01632 0.01698 0.01903 0.01956 0.02409 Eigenvalues --- 0.02615 0.02795 0.03041 0.03117 0.03212 Eigenvalues --- 0.03355 0.03462 0.03520 0.03827 0.04054 Eigenvalues --- 0.04511 0.04686 0.05066 0.05076 0.05142 Eigenvalues --- 0.05257 0.05304 0.05345 0.05480 0.05530 Eigenvalues --- 0.05649 0.05925 0.05930 0.06054 0.06292 Eigenvalues --- 0.06331 0.06461 0.06555 0.06772 0.06987 Eigenvalues --- 0.07230 0.07485 0.07571 0.07718 0.08132 Eigenvalues --- 0.08477 0.08882 0.08922 0.09499 0.09651 Eigenvalues --- 0.09778 0.09938 0.10353 0.10379 0.10411 Eigenvalues --- 0.10539 0.10654 0.10744 0.11229 0.11556 Eigenvalues --- 0.11850 0.12103 0.12352 0.12795 0.13154 Eigenvalues --- 0.13251 0.13788 0.14624 0.14955 0.15601 Eigenvalues --- 0.16122 0.17735 0.17861 0.18369 0.18564 Eigenvalues --- 0.18659 0.19756 0.20182 0.20555 0.20665 Eigenvalues --- 0.20690 0.21213 0.21981 0.22357 0.22430 Eigenvalues --- 0.23376 0.23643 0.24527 0.24969 0.25651 Eigenvalues --- 0.26223 0.26981 0.29789 0.30729 0.33325 Eigenvalues --- 0.34189 0.36565 0.37767 0.37974 0.41067 Eigenvalues --- 0.42883 0.44311 0.44644 0.45657 0.46041 Eigenvalues --- 0.49192 0.50286 0.53246 0.55349 0.56869 Eigenvalues --- 0.56983 0.58038 0.60007 0.61582 0.63175 Eigenvalues --- 0.64530 0.66854 0.68529 0.68661 0.69138 Eigenvalues --- 0.72377 0.74692 0.75824 0.76419 0.78681 Eigenvalues --- 0.78773 0.79283 0.79415 0.80659 0.81174 Eigenvalues --- 0.83088 0.83850 0.83945 0.84958 0.85344 Eigenvalues --- 0.85703 0.85934 0.86949 0.87738 0.88652 Eigenvalues --- 0.89735 0.90136 0.91037 0.93614 0.94990 Eigenvalues --- 0.98476 1.01446 1.02159 1.02859 1.10796 Eigenvalues --- 1.10930 1.13627 1.14182 1.25808 1.30473 Eigenvalues --- 1.30624 1.30842 1.33497 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Y35 Z36 1 0.69027 0.34374 0.30985 -0.23391 -0.21386 X35 Z39 X38 Y36 Z38 1 -0.20728 -0.19184 -0.18194 -0.16777 -0.14897 RFO step: Lambda0=1.198130248D-07 Lambda=-1.38162950D-06. Linear search not attempted -- option 19 set. TrRot= 0.000022 -0.000001 0.000052 -0.000002 -0.000003 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58898 0.00001 0.00000 -0.00021 -0.00018 -2.58915 Y1 4.10477 0.00000 0.00000 -0.00101 -0.00100 4.10377 Z1 1.74471 0.00000 0.00000 0.00110 0.00114 1.74586 X2 -3.96583 0.00003 0.00000 -0.00012 -0.00008 -3.96591 Y2 4.71114 0.00001 0.00000 -0.00013 -0.00012 4.71102 Z2 -0.48022 -0.00003 0.00000 0.00133 0.00137 -0.47885 X3 0.00104 0.00002 0.00000 -0.00030 -0.00027 0.00077 Y3 3.22934 -0.00001 0.00000 -0.00083 -0.00083 3.22850 Z3 0.78570 0.00001 0.00000 0.00126 0.00131 0.78701 X4 -0.26067 -0.00001 0.00000 -0.00057 -0.00053 -0.26120 Y4 3.19724 0.00001 0.00000 -0.00112 -0.00112 3.19612 Z4 -1.85230 0.00003 0.00000 0.00130 0.00135 -1.85095 X5 3.43077 -0.00001 0.00000 -0.00031 -0.00029 3.43048 Y5 -0.07622 0.00002 0.00000 -0.00028 -0.00030 -0.07652 Z5 0.56545 -0.00001 0.00000 0.00159 0.00165 0.56710 X6 4.64276 0.00000 0.00000 0.00051 0.00052 4.64328 Y6 -2.02372 0.00006 0.00000 0.00040 0.00038 -2.02333 Z6 1.91116 0.00001 0.00000 0.00182 0.00188 1.91304 X7 5.33378 -0.00001 0.00000 -0.00054 -0.00051 5.33327 Y7 2.09675 -0.00001 0.00000 -0.00017 -0.00019 2.09656 Z7 0.68955 -0.00001 0.00000 0.00023 0.00029 0.68984 X8 6.42134 0.00001 0.00000 0.00077 0.00079 6.42213 Y8 1.71117 -0.00007 0.00000 0.00070 0.00068 1.71185 Z8 3.10648 0.00000 0.00000 -0.00024 -0.00017 3.10631 X9 4.21320 -0.00001 0.00000 -0.00080 -0.00077 4.21243 Y9 4.71797 -0.00001 0.00000 -0.00043 -0.00044 4.71752 Z9 0.41958 0.00001 0.00000 0.00029 0.00035 0.41994 X10 1.82475 0.00003 0.00000 -0.00043 -0.00039 1.82436 Y10 5.00005 -0.00004 0.00000 -0.00058 -0.00059 4.99946 Z10 1.61145 -0.00004 0.00000 0.00067 0.00073 1.61218 X11 -1.17837 0.00002 0.00000 -0.00026 -0.00021 -1.17857 Y11 7.64662 -0.00003 0.00000 -0.00128 -0.00127 7.64534 Z11 -2.64647 -0.00001 0.00000 0.00020 0.00025 -2.64622 X12 -3.44964 0.00001 0.00000 -0.00091 -0.00086 -3.45050 Y12 4.14829 -0.00002 0.00000 -0.00148 -0.00147 4.14681 Z12 -4.93615 0.00001 0.00000 0.00169 0.00173 -4.93442 X13 -2.21523 0.00000 0.00000 -0.00039 -0.00035 -2.21558 Y13 4.96228 0.00000 0.00000 -0.00100 -0.00099 4.96129 Z13 -2.48983 0.00002 0.00000 0.00119 0.00123 -2.48860 X14 6.60748 0.00000 0.00000 0.00089 0.00090 6.60838 Y14 -0.94373 0.00002 0.00000 0.00110 0.00108 -0.94265 Z14 3.44593 0.00000 0.00000 0.00082 0.00089 3.44682 X15 9.13624 -0.00002 0.00000 0.00060 0.00061 9.13684 Y15 -1.92838 -0.00001 0.00000 0.00084 0.00080 -1.92758 Z15 2.48754 0.00000 0.00000 0.00076 0.00083 2.48837 X16 6.14602 0.00000 0.00000 0.00181 0.00181 6.14783 Y16 -1.54500 -0.00001 0.00000 0.00251 0.00248 -1.54252 Z16 6.20482 -0.00002 0.00000 0.00114 0.00121 6.20603 X17 -3.58063 0.00004 0.00000 -0.00014 -0.00012 -3.58075 Y17 2.60579 0.00004 0.00000 -0.00136 -0.00135 2.60444 Z17 2.74799 -0.00004 0.00000 0.00025 0.00029 2.74828 X18 -2.35783 0.00000 0.00000 -0.00036 -0.00033 -2.35816 Y18 5.75118 -0.00005 0.00000 -0.00163 -0.00163 5.74955 Z18 2.96709 -0.00004 0.00000 0.00164 0.00168 2.96877 X19 3.10775 0.00000 0.00000 -0.00072 -0.00070 3.10705 Y19 -0.66923 0.00003 0.00000 -0.00078 -0.00079 -0.67002 Z19 -1.37787 0.00004 0.00000 0.00190 0.00196 -1.37590 X20 6.77065 -0.00003 0.00000 -0.00127 -0.00124 6.76941 Y20 1.85460 0.00000 0.00000 -0.00039 -0.00041 1.85419 Z20 -0.78695 0.00003 0.00000 -0.00029 -0.00022 -0.78717 X21 5.46014 -0.00002 0.00000 -0.00067 -0.00063 5.45951 Y21 6.10140 -0.00003 0.00000 -0.00050 -0.00052 6.10088 Z21 1.29668 -0.00001 0.00000 0.00002 0.00009 1.29676 X22 4.04327 -0.00001 0.00000 -0.00132 -0.00127 4.04199 Y22 5.15890 -0.00001 0.00000 -0.00044 -0.00045 5.15844 Z22 -1.59328 0.00003 0.00000 0.00043 0.00049 -1.59278 X23 0.25655 -0.00003 0.00000 -0.00028 -0.00022 0.25634 Y23 7.75809 0.00000 0.00000 -0.00189 -0.00189 7.75620 Z23 -4.12557 0.00003 0.00000 0.00031 0.00036 -4.12521 X24 -0.32923 -0.00002 0.00000 -0.00044 -0.00039 -0.32962 Y24 8.21070 0.00000 0.00000 -0.00057 -0.00057 8.21013 Z24 -0.85726 -0.00003 0.00000 -0.00004 0.00001 -0.85726 X25 -2.71157 0.00000 0.00000 -0.00017 -0.00011 -2.71168 Y25 8.94652 0.00000 0.00000 -0.00139 -0.00139 8.94513 Z25 -3.10929 0.00000 0.00000 -0.00040 -0.00036 -3.10965 X26 -2.04360 -0.00002 0.00000 -0.00132 -0.00126 -2.04487 Y26 4.08290 0.00000 0.00000 -0.00169 -0.00168 4.08122 Z26 -6.44329 0.00003 0.00000 0.00145 0.00150 -6.44179 X27 -4.91095 0.00000 0.00000 -0.00119 -0.00113 -4.91208 Y27 5.50492 0.00000 0.00000 -0.00177 -0.00175 5.50317 Z27 -5.45999 -0.00001 0.00000 0.00171 0.00175 -5.45823 X28 -4.32765 0.00002 0.00000 -0.00067 -0.00062 -4.32828 Y28 2.29449 0.00003 0.00000 -0.00143 -0.00141 2.29307 Z28 -4.74186 0.00001 0.00000 0.00230 0.00235 -4.73952 X29 9.17802 0.00000 0.00000 0.00086 0.00087 9.17889 Y29 -3.98759 0.00006 0.00000 0.00106 0.00103 -3.98656 Z29 2.61383 0.00000 0.00000 0.00190 0.00197 2.61581 X30 10.67561 0.00000 0.00000 0.00084 0.00085 10.67647 Y30 -1.16034 -0.00001 0.00000 0.00155 0.00151 -1.15883 Z30 3.62707 0.00000 0.00000 -0.00008 0.00000 3.62707 X31 9.42545 -0.00001 0.00000 -0.00010 -0.00008 9.42537 Y31 -1.39200 -0.00001 0.00000 -0.00025 -0.00029 -1.39229 Z31 0.51603 0.00004 0.00000 0.00046 0.00053 0.51657 X32 6.23970 0.00000 0.00000 0.00022 0.00022 6.23992 Y32 -3.58498 0.00005 0.00000 0.00266 0.00264 -3.58234 Z32 6.50150 -0.00001 0.00000 0.00181 0.00188 6.50337 X33 4.27719 0.00004 0.00000 0.00271 0.00272 4.27991 Y33 -0.85939 0.00000 0.00000 0.00430 0.00429 -0.85510 Z33 6.72814 -0.00002 0.00000 0.00168 0.00175 6.72989 X34 7.58603 0.00000 0.00000 0.00313 0.00313 7.58916 Y34 -0.64153 -0.00001 0.00000 0.00167 0.00165 -0.63988 Z34 7.37522 0.00000 0.00000 0.00017 0.00024 7.37546 X35 0.69402 0.00006 0.00000 0.00111 0.00112 0.69515 Y35 0.47969 0.00005 0.00000 0.00083 0.00083 0.48052 Z35 4.28337 0.00000 0.00000 0.00187 0.00193 4.28530 X36 -3.55362 0.00017 0.00000 0.00186 0.00187 -3.55174 Y36 -2.11274 -0.00021 0.00000 0.00052 0.00053 -2.11221 Z36 -1.01910 0.00000 0.00000 0.00100 0.00104 -1.01806 X37 -3.41147 0.00001 0.00000 0.00267 0.00270 -3.40878 Y37 -0.41262 -0.00001 0.00000 0.00102 0.00103 -0.41159 Z37 -2.14702 -0.00003 0.00000 0.00181 0.00185 -2.14517 X38 -1.71704 -0.00020 0.00000 -0.00022 -0.00021 -1.71725 Y38 -3.92125 0.00013 0.00000 -0.00083 -0.00082 -3.92207 Z38 -1.30019 -0.00008 0.00000 -0.00194 -0.00190 -1.30209 X39 0.89985 -0.00002 0.00000 -0.00012 -0.00010 0.89975 Y39 0.65409 -0.00003 0.00000 -0.00053 -0.00054 0.65355 Z39 1.78492 0.00003 0.00000 0.00192 0.00197 1.78689 X40 -0.94533 0.00004 0.00000 -0.00015 -0.00014 -0.94546 Y40 -1.31092 0.00008 0.00000 -0.00076 -0.00076 -1.31167 Z40 1.83622 0.00007 0.00000 0.00089 0.00094 1.83716 X41 -1.80256 -0.00002 0.00000 -0.00170 -0.00170 -1.80426 Y41 -5.60033 0.00001 0.00000 -0.00234 -0.00234 -5.60267 Z41 -0.12779 -0.00003 0.00000 -0.00420 -0.00416 -0.13195 X42 -5.86938 0.00002 0.00000 0.00110 0.00111 -5.86827 Y42 -2.35859 -0.00004 0.00000 0.00050 0.00052 -2.35808 Z42 0.47107 -0.00002 0.00000 -0.00014 -0.00010 0.47098 X43 -7.51312 -0.00002 0.00000 -0.00019 -0.00017 -7.51328 Y43 -0.28923 0.00001 0.00000 -0.00030 -0.00027 -0.28950 Z43 0.57248 0.00000 0.00000 -0.00351 -0.00348 0.56900 X44 -6.50791 0.00000 0.00000 0.00183 0.00183 -6.50608 Y44 -4.56099 0.00002 0.00000 0.00195 0.00197 -4.55902 Z44 1.79088 0.00000 0.00000 0.00247 0.00250 1.79338 X45 -9.73167 0.00000 0.00000 -0.00097 -0.00095 -9.73262 Y45 -0.41051 -0.00002 0.00000 0.00026 0.00029 -0.41022 Z45 1.96748 0.00000 0.00000 -0.00471 -0.00468 1.96280 X46 -7.01369 0.00000 0.00000 -0.00044 -0.00041 -7.01410 Y46 1.43478 -0.00001 0.00000 -0.00121 -0.00118 1.43360 Z46 -0.41943 0.00000 0.00000 -0.00508 -0.00505 -0.42448 X47 -8.72419 0.00001 0.00000 0.00111 0.00110 -8.72309 Y47 -4.67676 -0.00001 0.00000 0.00252 0.00255 -4.67421 Z47 3.18380 0.00000 0.00000 0.00136 0.00139 3.18519 X48 -5.28836 0.00000 0.00000 0.00305 0.00305 -5.28531 Y48 -6.20419 -0.00001 0.00000 0.00267 0.00269 -6.20150 Z48 1.72815 0.00000 0.00000 0.00578 0.00582 1.73397 X49 -10.34252 -0.00001 0.00000 -0.00032 -0.00031 -10.34283 Y49 -2.60388 0.00004 0.00000 0.00166 0.00170 -2.60218 Z49 3.27820 -0.00001 0.00000 -0.00227 -0.00224 3.27596 X50 -10.98243 -0.00001 0.00000 -0.00199 -0.00197 -10.98440 Y50 1.20993 0.00001 0.00000 -0.00037 -0.00033 1.20960 Z50 2.03299 0.00000 0.00000 -0.00740 -0.00737 2.02561 X51 -9.19757 0.00000 0.00000 0.00175 0.00174 -9.19583 Y51 -6.39350 0.00001 0.00000 0.00369 0.00372 -6.38978 Z51 4.19537 -0.00001 0.00000 0.00352 0.00354 4.19891 X52 -12.07470 0.00000 0.00000 -0.00082 -0.00082 -12.07551 Y52 -2.70425 0.00001 0.00000 0.00209 0.00213 -2.70212 Z52 4.36673 0.00000 0.00000 -0.00305 -0.00302 4.36371 X53 0.31966 0.00000 0.00000 -0.00049 -0.00047 0.31919 Y53 -3.88061 0.00000 0.00000 -0.00038 -0.00039 -3.88100 Z53 -3.15104 -0.00003 0.00000 -0.00190 -0.00185 -3.15289 X54 2.34299 0.00000 0.00000 -0.00189 -0.00188 2.34111 Y54 -5.55598 0.00001 0.00000 -0.00238 -0.00239 -5.55837 Z54 -2.83168 -0.00001 0.00000 -0.00379 -0.00373 -2.83541 X55 0.36891 0.00001 0.00000 0.00076 0.00078 0.36969 Y55 -2.18986 -0.00004 0.00000 0.00167 0.00167 -2.18819 Z55 -5.18929 0.00002 0.00000 -0.00004 0.00001 -5.18928 X56 4.39805 -0.00001 0.00000 -0.00206 -0.00205 4.39600 Y56 -5.49487 0.00002 0.00000 -0.00250 -0.00252 -5.49739 Z56 -4.45711 -0.00001 0.00000 -0.00382 -0.00376 -4.46087 X57 2.31756 0.00000 0.00000 -0.00301 -0.00301 2.31455 Y57 -6.87326 0.00003 0.00000 -0.00412 -0.00413 -6.87739 Z57 -1.26253 -0.00004 0.00000 -0.00540 -0.00535 -1.26788 X58 2.42202 0.00001 0.00000 0.00054 0.00057 2.42259 Y58 -2.13519 -0.00002 0.00000 0.00140 0.00139 -2.13379 Z58 -6.81354 0.00001 0.00000 -0.00020 -0.00014 -6.81368 X59 -1.19110 0.00001 0.00000 0.00195 0.00198 -1.18912 Y59 -0.90641 0.00000 0.00000 0.00348 0.00348 -0.90293 Z59 -5.50618 0.00002 0.00000 0.00169 0.00174 -5.50444 X60 4.44873 -0.00002 0.00000 -0.00092 -0.00090 4.44784 Y60 -3.77361 -0.00003 0.00000 -0.00073 -0.00075 -3.77436 Z60 -6.44279 0.00004 0.00000 -0.00209 -0.00202 -6.44481 X61 5.96455 -0.00002 0.00000 -0.00317 -0.00316 5.96139 Y61 -6.78165 0.00002 0.00000 -0.00407 -0.00409 -6.78574 Z61 -4.16963 -0.00001 0.00000 -0.00536 -0.00529 -4.17492 X62 2.44417 0.00000 0.00000 0.00154 0.00158 2.44575 Y62 -0.81304 -0.00003 0.00000 0.00288 0.00287 -0.81017 Z62 -8.37717 0.00003 0.00000 0.00118 0.00124 -8.37592 X63 6.05532 -0.00001 0.00000 -0.00111 -0.00108 6.05424 Y63 -3.71816 -0.00001 0.00000 -0.00092 -0.00095 -3.71910 Z63 -7.71183 0.00001 0.00000 -0.00225 -0.00218 -7.71401 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007373 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-6.333506D-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 1.375947 2.165749 -0.922796 2 8 0 2.102730 2.487262 0.255513 3 6 0 0.003525 1.705836 -0.417556 4 8 0 0.139310 1.690270 0.978691 5 6 0 -1.814937 -0.039517 -0.302554 6 8 0 -2.457234 -1.069448 -1.014739 7 6 0 -2.819537 1.112241 -0.371042 8 8 0 -3.393544 0.908071 -1.650673 9 6 0 -2.224083 2.498258 -0.228834 10 8 0 -0.958820 2.644236 -0.857387 11 6 0 0.628369 4.044328 1.397426 12 6 0 1.824675 2.192309 2.613133 13 6 0 1.174607 2.622843 1.316981 14 6 0 -3.494402 -0.496679 -1.829220 15 6 0 -4.834408 -1.014684 -1.324051 16 6 0 -3.248350 -0.816492 -3.288421 17 1 0 1.900243 1.370654 -1.451159 18 1 0 1.256661 3.036039 -1.571318 19 1 0 -1.646449 -0.352558 0.726392 20 1 0 -3.581326 0.986444 0.409192 21 1 0 -2.881684 3.230936 -0.695120 22 1 0 -2.135594 2.732810 0.836125 23 1 0 -0.132416 4.105452 2.178461 24 1 0 0.181595 4.342805 0.449451 25 1 0 1.440459 4.730934 1.643398 26 1 0 1.079175 2.160051 3.409343 27 1 0 2.598905 2.908961 2.890943 28 1 0 2.287522 1.210340 2.512216 29 1 0 -4.858582 -2.104294 -1.390105 30 1 0 -5.647156 -0.607129 -1.928800 31 1 0 -4.988653 -0.729762 -0.281299 32 1 0 -3.298806 -1.896030 -3.444455 33 1 0 -2.258645 -0.454956 -3.564119 34 1 0 -4.008915 -0.338210 -3.909418 35 8 0 -0.362946 0.249932 -2.267600 36 6 0 1.876154 -1.122640 0.545134 37 1 0 1.801001 -0.221785 1.140242 38 6 0 0.903270 -2.078342 0.694732 39 6 0 -0.473705 0.343437 -0.945843 40 8 0 0.500821 -0.698390 -0.969115 41 1 0 0.948877 -2.968572 0.076781 42 6 0 3.103342 -1.256096 -0.240183 43 6 0 3.976021 -0.163169 -0.291733 44 6 0 3.440065 -2.422340 -0.937764 45 6 0 5.151803 -0.230236 -1.026847 46 1 0 3.712531 0.749843 0.232265 47 6 0 4.614617 -2.486478 -1.671830 48 1 0 2.792354 -3.290240 -0.906488 49 6 0 5.473915 -1.391696 -1.719570 50 1 0 5.815905 0.625635 -1.059872 51 1 0 4.864141 -3.395491 -2.206573 52 1 0 6.391867 -1.447068 -2.293259 53 6 0 -0.176295 -2.053282 1.671931 54 6 0 -1.247584 -2.939108 1.502932 55 6 0 -0.203493 -1.156023 2.748310 56 6 0 -2.336654 -2.903651 2.360850 57 1 0 -1.233179 -3.638216 0.674375 58 6 0 -1.291513 -1.124057 3.605674 59 1 0 0.622341 -0.477236 2.915857 60 6 0 -2.364473 -1.990435 3.409456 61 1 0 -3.166002 -3.584051 2.208757 62 1 0 -1.304110 -0.422520 4.431436 63 1 0 -3.215842 -1.958707 4.079332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741513 0.1144214 0.1067580 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 3842.4846917876 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 = 3842.4193815846 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 -0.000885 -0.000103 0.000046 Ang= -0.10 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= 43960752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2660 939. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3610 3503. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270170 A.U. after 10 cycles NFock= 10 Conv=0.28D-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 0.000002216 0.000000113 -0.000003050 2 8 0.000002906 0.000001862 -0.000010884 3 6 0.000002140 -0.000000709 0.000000886 4 8 0.000000933 -0.000006261 -0.000008496 5 6 0.000003006 -0.000000642 0.000000994 6 8 0.000004391 0.000003522 0.000001148 7 6 0.000001892 -0.000000996 0.000001917 8 8 -0.000001067 0.000000818 -0.000004584 9 6 0.000001240 0.000000105 -0.000001254 10 8 -0.000001464 0.000001760 -0.000003515 11 6 0.000001236 -0.000002257 -0.000003904 12 6 0.000002966 -0.000000850 -0.000001872 13 6 0.000000273 0.000001096 -0.000005739 14 6 -0.000004261 -0.000001333 0.000004539 15 6 0.000000413 -0.000000172 0.000002433 16 6 -0.000003369 0.000000531 0.000003804 17 1 -0.000001122 -0.000004254 0.000003725 18 1 0.000000770 0.000004611 0.000001509 19 1 0.000001902 -0.000002924 -0.000002004 20 1 -0.000000305 -0.000000219 0.000002289 21 1 -0.000000084 0.000000023 -0.000000988 22 1 0.000000274 -0.000000292 -0.000000874 23 1 0.000000358 -0.000001601 0.000000005 24 1 0.000000868 -0.000001367 -0.000002326 25 1 0.000000548 -0.000001583 -0.000001814 26 1 0.000000521 -0.000000670 0.000000193 27 1 0.000001534 -0.000000207 -0.000001269 28 1 0.000001453 0.000001069 -0.000002460 29 1 -0.000000130 0.000002532 0.000001641 30 1 -0.000000126 -0.000000013 0.000000053 31 1 -0.000000280 -0.000000804 0.000004641 32 1 -0.000000269 0.000007475 0.000001029 33 1 0.000004055 -0.000004030 -0.000003294 34 1 -0.000002475 -0.000001682 -0.000000880 35 8 0.000005017 0.000007796 -0.000001153 36 6 0.000056840 -0.000034347 0.000017999 37 1 0.000000786 -0.000010258 0.000003926 38 6 -0.000049674 0.000017921 -0.000021883 39 6 -0.000003973 0.000002893 0.000009469 40 8 -0.000004378 0.000008844 0.000002982 41 1 -0.000008794 0.000017490 -0.000010523 42 6 -0.000006979 0.000016416 -0.000006379 43 6 0.000000661 -0.000000629 -0.000002899 44 6 -0.000003967 -0.000010694 0.000006463 45 6 0.000003901 0.000013089 -0.000008241 46 1 -0.000003673 0.000002736 -0.000004887 47 6 -0.000003409 0.000009175 -0.000001332 48 1 -0.000006400 0.000006086 0.000001519 49 6 0.000001079 -0.000012775 0.000003087 50 1 0.000004522 -0.000001450 -0.000002893 51 1 -0.000003853 -0.000004451 0.000004260 52 1 0.000001781 -0.000000382 -0.000000847 53 6 -0.000002995 -0.000003114 0.000003109 54 6 -0.000007250 -0.000004729 0.000005224 55 6 -0.000001452 -0.000008408 0.000005955 56 6 0.000004831 0.000001489 -0.000001203 57 1 -0.000000949 0.000008702 -0.000006531 58 6 0.000006114 -0.000006410 0.000001152 59 1 0.000006156 0.000005036 0.000012460 60 6 -0.000003920 -0.000004851 0.000010217 61 1 -0.000004438 0.000004038 0.000000257 62 1 0.000002075 -0.000008870 0.000007047 63 1 0.000001403 -0.000002993 0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056840 RMS 0.000007957 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 --- -0.11941 0.00022 0.00026 0.00042 0.00047 Eigenvalues --- 0.00053 0.00077 0.00094 0.00110 0.00122 Eigenvalues --- 0.00150 0.00169 0.00184 0.00219 0.00254 Eigenvalues --- 0.00276 0.00302 0.00380 0.00473 0.00492 Eigenvalues --- 0.00645 0.00748 0.00844 0.00877 0.00925 Eigenvalues --- 0.01196 0.01251 0.01470 0.01532 0.01553 Eigenvalues --- 0.01632 0.01698 0.01903 0.01956 0.02409 Eigenvalues --- 0.02615 0.02795 0.03041 0.03117 0.03211 Eigenvalues --- 0.03355 0.03461 0.03520 0.03826 0.04053 Eigenvalues --- 0.04511 0.04686 0.05066 0.05076 0.05142 Eigenvalues --- 0.05257 0.05304 0.05345 0.05480 0.05530 Eigenvalues --- 0.05649 0.05925 0.05930 0.06054 0.06292 Eigenvalues --- 0.06331 0.06461 0.06555 0.06772 0.06986 Eigenvalues --- 0.07230 0.07485 0.07571 0.07718 0.08132 Eigenvalues --- 0.08476 0.08882 0.08921 0.09499 0.09651 Eigenvalues --- 0.09778 0.09938 0.10353 0.10379 0.10411 Eigenvalues --- 0.10539 0.10654 0.10744 0.11229 0.11556 Eigenvalues --- 0.11850 0.12103 0.12352 0.12795 0.13154 Eigenvalues --- 0.13251 0.13788 0.14624 0.14955 0.15601 Eigenvalues --- 0.16121 0.17735 0.17858 0.18368 0.18565 Eigenvalues --- 0.18658 0.19756 0.20181 0.20555 0.20665 Eigenvalues --- 0.20690 0.21213 0.21981 0.22357 0.22430 Eigenvalues --- 0.23376 0.23643 0.24527 0.24969 0.25652 Eigenvalues --- 0.26223 0.26981 0.29789 0.30729 0.33325 Eigenvalues --- 0.34189 0.36565 0.37767 0.37974 0.41067 Eigenvalues --- 0.42883 0.44311 0.44644 0.45657 0.46041 Eigenvalues --- 0.49192 0.50286 0.53246 0.55349 0.56869 Eigenvalues --- 0.56983 0.58038 0.60007 0.61582 0.63175 Eigenvalues --- 0.64530 0.66854 0.68529 0.68661 0.69138 Eigenvalues --- 0.72377 0.74692 0.75824 0.76419 0.78681 Eigenvalues --- 0.78773 0.79283 0.79415 0.80659 0.81174 Eigenvalues --- 0.83088 0.83850 0.83945 0.84958 0.85344 Eigenvalues --- 0.85703 0.85934 0.86949 0.87739 0.88652 Eigenvalues --- 0.89735 0.90136 0.91036 0.93614 0.94990 Eigenvalues --- 0.98476 1.01446 1.02159 1.02859 1.10796 Eigenvalues --- 1.10930 1.13627 1.14181 1.25806 1.30473 Eigenvalues --- 1.30624 1.30842 1.33496 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Y35 Z36 1 0.69032 0.34376 0.30981 -0.23388 -0.21392 X35 Z39 X38 Y36 Z38 1 -0.20731 -0.19178 -0.18185 -0.16775 -0.14899 RFO step: Lambda0=4.450549235D-10 Lambda=-1.64284610D-07. Linear search not attempted -- option 19 set. TrRot= 0.000005 -0.000025 0.000004 -0.000001 0.000003 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58915 0.00000 0.00000 0.00005 0.00007 -2.58908 Y1 4.10377 0.00000 0.00000 -0.00057 -0.00059 4.10318 Z1 1.74586 0.00000 0.00000 0.00023 0.00024 1.74610 X2 -3.96591 0.00000 0.00000 -0.00004 -0.00003 -3.96594 Y2 4.71102 0.00000 0.00000 -0.00041 -0.00043 4.71059 Z2 -0.47885 -0.00001 0.00000 0.00030 0.00032 -0.47853 X3 0.00077 0.00000 0.00000 0.00004 0.00005 0.00083 Y3 3.22850 0.00000 0.00000 -0.00045 -0.00047 3.22803 Z3 0.78701 0.00000 0.00000 0.00005 0.00005 0.78706 X4 -0.26120 0.00000 0.00000 -0.00019 -0.00019 -0.26139 Y4 3.19612 -0.00001 0.00000 -0.00050 -0.00052 3.19560 Z4 -1.85095 -0.00001 0.00000 0.00004 0.00005 -1.85090 X5 3.43048 0.00000 0.00000 0.00026 0.00027 3.43075 Y5 -0.07652 0.00000 0.00000 -0.00035 -0.00039 -0.07690 Z5 0.56710 0.00000 0.00000 -0.00003 -0.00004 0.56706 X6 4.64328 0.00000 0.00000 0.00067 0.00068 4.64396 Y6 -2.02333 0.00000 0.00000 -0.00004 -0.00008 -2.02341 Z6 1.91304 0.00000 0.00000 0.00007 0.00006 1.91310 X7 5.33327 0.00000 0.00000 0.00004 0.00005 5.33332 Y7 2.09656 0.00000 0.00000 -0.00011 -0.00015 2.09641 Z7 0.68984 0.00000 0.00000 -0.00044 -0.00046 0.68939 X8 6.42213 0.00000 0.00000 0.00023 0.00026 6.42238 Y8 1.71185 0.00000 0.00000 0.00032 0.00028 1.71213 Z8 3.10631 0.00000 0.00000 -0.00048 -0.00049 3.10581 X9 4.21243 0.00000 0.00000 -0.00017 -0.00015 4.21228 Y9 4.71752 0.00000 0.00000 -0.00022 -0.00026 4.71726 Z9 0.41994 0.00000 0.00000 -0.00060 -0.00061 0.41933 X10 1.82436 0.00000 0.00000 0.00000 0.00002 1.82438 Y10 4.99946 0.00000 0.00000 -0.00030 -0.00033 4.99913 Z10 1.61218 0.00000 0.00000 -0.00023 -0.00024 1.61194 X11 -1.17857 0.00000 0.00000 -0.00011 -0.00009 -1.17866 Y11 7.64534 0.00000 0.00000 -0.00042 -0.00044 7.64490 Z11 -2.64622 0.00000 0.00000 0.00024 0.00024 -2.64598 X12 -3.45050 0.00000 0.00000 -0.00037 -0.00037 -3.45087 Y12 4.14681 0.00000 0.00000 -0.00017 -0.00018 4.14663 Z12 -4.93442 0.00000 0.00000 0.00025 0.00027 -4.93415 X13 -2.21558 0.00000 0.00000 -0.00017 -0.00016 -2.21574 Y13 4.96129 0.00000 0.00000 -0.00038 -0.00040 4.96089 Z13 -2.48860 -0.00001 0.00000 0.00022 0.00023 -2.48837 X14 6.60838 0.00000 0.00000 0.00061 0.00062 6.60901 Y14 -0.94265 0.00000 0.00000 0.00039 0.00035 -0.94231 Z14 3.44682 0.00000 0.00000 -0.00015 -0.00017 3.44664 X15 9.13684 0.00000 0.00000 0.00072 0.00073 9.13757 Y15 -1.92758 0.00000 0.00000 0.00068 0.00063 -1.92695 Z15 2.48837 0.00000 0.00000 -0.00015 -0.00018 2.48819 X16 6.14783 0.00000 0.00000 0.00087 0.00090 6.14873 Y16 -1.54252 0.00000 0.00000 0.00065 0.00060 -1.54192 Z16 6.20603 0.00000 0.00000 -0.00006 -0.00008 6.20595 X17 -3.58075 0.00000 0.00000 0.00011 0.00013 -3.58062 Y17 2.60444 0.00000 0.00000 -0.00068 -0.00070 2.60374 Z17 2.74828 0.00000 0.00000 0.00015 0.00017 2.74845 X18 -2.35816 0.00000 0.00000 0.00007 0.00010 -2.35806 Y18 5.74955 0.00000 0.00000 -0.00065 -0.00066 5.74889 Z18 2.96877 0.00000 0.00000 0.00035 0.00036 2.96913 X19 3.10705 0.00000 0.00000 0.00021 0.00021 3.10726 Y19 -0.67002 0.00000 0.00000 -0.00070 -0.00073 -0.67075 Z19 -1.37590 0.00000 0.00000 0.00008 0.00007 -1.37583 X20 6.76941 0.00000 0.00000 -0.00005 -0.00004 6.76937 Y20 1.85419 0.00000 0.00000 -0.00014 -0.00019 1.85400 Z20 -0.78717 0.00000 0.00000 -0.00051 -0.00053 -0.78770 X21 5.45951 0.00000 0.00000 -0.00014 -0.00011 5.45940 Y21 6.10088 0.00000 0.00000 -0.00003 -0.00007 6.10081 Z21 1.29676 0.00000 0.00000 -0.00095 -0.00096 1.29580 X22 4.04199 0.00000 0.00000 -0.00053 -0.00052 4.04148 Y22 5.15844 0.00000 0.00000 -0.00046 -0.00050 5.15794 Z22 -1.59278 0.00000 0.00000 -0.00062 -0.00063 -1.59341 X23 0.25634 0.00000 0.00000 -0.00011 -0.00010 0.25624 Y23 7.75620 0.00000 0.00000 -0.00046 -0.00048 7.75571 Z23 -4.12521 0.00000 0.00000 0.00023 0.00024 -4.12497 X24 -0.32962 0.00000 0.00000 -0.00009 -0.00006 -0.32968 Y24 8.21013 0.00000 0.00000 -0.00044 -0.00046 8.20967 Z24 -0.85726 0.00000 0.00000 0.00022 0.00023 -0.85703 X25 -2.71168 0.00000 0.00000 -0.00009 -0.00007 -2.71176 Y25 8.94513 0.00000 0.00000 -0.00041 -0.00042 8.94471 Z25 -3.10965 0.00000 0.00000 0.00024 0.00025 -3.10940 X26 -2.04487 0.00000 0.00000 -0.00052 -0.00053 -2.04540 Y26 4.08122 0.00000 0.00000 0.00015 0.00013 4.08135 Z26 -6.44179 0.00000 0.00000 0.00010 0.00011 -6.44168 X27 -4.91208 0.00000 0.00000 -0.00050 -0.00049 -4.91257 Y27 5.50317 0.00000 0.00000 -0.00017 -0.00019 5.50298 Z27 -5.45823 0.00000 0.00000 0.00061 0.00063 -5.45761 X28 -4.32828 0.00000 0.00000 -0.00024 -0.00025 -4.32852 Y28 2.29307 0.00000 0.00000 -0.00024 -0.00026 2.29281 Z28 -4.73952 0.00000 0.00000 0.00004 0.00006 -4.73945 X29 9.17889 0.00000 0.00000 0.00109 0.00109 9.17998 Y29 -3.98656 0.00000 0.00000 0.00072 0.00067 -3.98590 Z29 2.61581 0.00000 0.00000 0.00012 0.00009 2.61589 X30 10.67647 0.00000 0.00000 0.00064 0.00065 10.67712 Y30 -1.15883 0.00000 0.00000 0.00110 0.00104 -1.15778 Z30 3.62707 0.00000 0.00000 -0.00033 -0.00036 3.62671 X31 9.42537 0.00000 0.00000 0.00054 0.00054 9.42591 Y31 -1.39229 0.00000 0.00000 0.00049 0.00044 -1.39185 Z31 0.51657 0.00000 0.00000 -0.00022 -0.00025 0.51632 X32 6.23992 0.00000 0.00000 0.00175 0.00177 6.24169 Y32 -3.58234 0.00001 0.00000 0.00076 0.00072 -3.58162 Z32 6.50337 0.00000 0.00000 0.00029 0.00027 6.50365 X33 4.27991 0.00000 0.00000 0.00060 0.00063 4.28054 Y33 -0.85510 0.00000 0.00000 -0.00008 -0.00012 -0.85522 Z33 6.72989 0.00000 0.00000 -0.00020 -0.00021 6.72968 X34 7.58916 0.00000 0.00000 0.00050 0.00053 7.58969 Y34 -0.63988 0.00000 0.00000 0.00143 0.00138 -0.63850 Z34 7.37546 0.00000 0.00000 -0.00022 -0.00025 7.37521 X35 0.69515 0.00001 0.00000 0.00055 0.00057 0.69572 Y35 0.48052 0.00001 0.00000 -0.00023 -0.00025 0.48026 Z35 4.28530 0.00000 0.00000 0.00013 0.00013 4.28542 X36 -3.55174 0.00006 0.00000 0.00045 0.00044 -3.55130 Y36 -2.11221 -0.00003 0.00000 0.00059 0.00058 -2.11164 Z36 -1.01806 0.00002 0.00000 0.00096 0.00098 -1.01708 X37 -3.40878 0.00000 0.00000 0.00095 0.00095 -3.40783 Y37 -0.41159 -0.00001 0.00000 0.00110 0.00109 -0.41050 Z37 -2.14517 0.00000 0.00000 0.00183 0.00184 -2.14332 X38 -1.71725 -0.00005 0.00000 -0.00085 -0.00086 -1.71811 Y38 -3.92207 0.00002 0.00000 -0.00038 -0.00040 -3.92248 Z38 -1.30209 -0.00002 0.00000 -0.00075 -0.00074 -1.30283 X39 0.89975 0.00000 0.00000 0.00025 0.00026 0.90001 Y39 0.65355 0.00000 0.00000 -0.00039 -0.00042 0.65313 Z39 1.78689 0.00001 0.00000 0.00011 0.00012 1.78701 X40 -0.94546 0.00000 0.00000 0.00020 0.00021 -0.94526 Y40 -1.31167 0.00001 0.00000 -0.00040 -0.00042 -1.31209 Z40 1.83716 0.00000 0.00000 0.00037 0.00038 1.83754 X41 -1.80426 -0.00001 0.00000 -0.00184 -0.00185 -1.80611 Y41 -5.60267 0.00002 0.00000 -0.00107 -0.00109 -5.60376 Z41 -0.13195 -0.00001 0.00000 -0.00185 -0.00184 -0.13378 X42 -5.86827 -0.00001 0.00000 0.00009 0.00009 -5.86818 Y42 -2.35808 0.00002 0.00000 0.00049 0.00048 -2.35760 Z42 0.47098 -0.00001 0.00000 0.00052 0.00055 0.47152 X43 -7.51328 0.00000 0.00000 -0.00067 -0.00066 -7.51395 Y43 -0.28950 0.00000 0.00000 -0.00007 -0.00008 -0.28958 Z43 0.56900 0.00000 0.00000 -0.00097 -0.00093 0.56806 X44 -6.50608 0.00000 0.00000 0.00041 0.00041 -6.50567 Y44 -4.55902 -0.00001 0.00000 0.00086 0.00085 -4.55817 Z44 1.79338 0.00001 0.00000 0.00136 0.00138 1.79477 X45 -9.73262 0.00000 0.00000 -0.00121 -0.00119 -9.73381 Y45 -0.41022 0.00001 0.00000 -0.00031 -0.00031 -0.41053 Z45 1.96280 -0.00001 0.00000 -0.00181 -0.00178 1.96103 X46 -7.01410 0.00000 0.00000 -0.00097 -0.00096 -7.01506 Y46 1.43360 0.00000 0.00000 -0.00030 -0.00031 1.43329 Z46 -0.42448 0.00000 0.00000 -0.00151 -0.00149 -0.42596 X47 -8.72309 0.00000 0.00000 -0.00008 -0.00007 -8.72316 Y47 -4.67421 0.00001 0.00000 0.00064 0.00064 -4.67357 Z47 3.18519 0.00000 0.00000 0.00055 0.00059 3.18578 X48 -5.28531 -0.00001 0.00000 0.00110 0.00109 -5.28422 Y48 -6.20150 0.00001 0.00000 0.00133 0.00132 -6.20018 Z48 1.73397 0.00000 0.00000 0.00277 0.00280 1.73677 X49 -10.34283 0.00000 0.00000 -0.00093 -0.00092 -10.34375 Y49 -2.60218 -0.00001 0.00000 0.00003 0.00004 -2.60215 Z49 3.27596 0.00000 0.00000 -0.00108 -0.00104 3.27492 X50 -10.98440 0.00000 0.00000 -0.00183 -0.00181 -10.98622 Y50 1.20960 0.00000 0.00000 -0.00076 -0.00075 1.20885 Z50 2.02561 0.00000 0.00000 -0.00308 -0.00304 2.02257 X51 -9.19583 0.00000 0.00000 0.00021 0.00021 -9.19561 Y51 -6.38978 0.00000 0.00000 0.00094 0.00094 -6.38884 Z51 4.19891 0.00000 0.00000 0.00123 0.00127 4.20018 X52 -12.07551 0.00000 0.00000 -0.00133 -0.00131 -12.07683 Y52 -2.70212 0.00000 0.00000 -0.00015 -0.00014 -2.70226 Z52 4.36371 0.00000 0.00000 -0.00173 -0.00168 4.36202 X53 0.31919 0.00000 0.00000 -0.00057 -0.00059 0.31860 Y53 -3.88100 0.00000 0.00000 -0.00016 -0.00019 -3.88118 Z53 -3.15289 0.00000 0.00000 -0.00031 -0.00031 -3.15320 X54 2.34111 -0.00001 0.00000 -0.00162 -0.00164 2.33947 Y54 -5.55837 0.00000 0.00000 -0.00159 -0.00162 -5.56000 Z54 -2.83541 0.00001 0.00000 -0.00121 -0.00122 -2.83663 X55 0.36969 0.00000 0.00000 0.00092 0.00090 0.37060 Y55 -2.18819 -0.00001 0.00000 0.00156 0.00153 -2.18666 Z55 -5.18928 0.00001 0.00000 0.00115 0.00116 -5.18812 X56 4.39600 0.00000 0.00000 -0.00117 -0.00119 4.39481 Y56 -5.49739 0.00000 0.00000 -0.00138 -0.00142 -5.49880 Z56 -4.46087 0.00000 0.00000 -0.00064 -0.00065 -4.46152 X57 2.31455 0.00000 0.00000 -0.00278 -0.00280 2.31175 Y57 -6.87739 0.00001 0.00000 -0.00291 -0.00294 -6.88033 Z57 -1.26788 -0.00001 0.00000 -0.00235 -0.00236 -1.27023 X58 2.42259 0.00001 0.00000 0.00133 0.00130 2.42390 Y58 -2.13379 -0.00001 0.00000 0.00171 0.00168 -2.13211 Z58 -6.81368 0.00000 0.00000 0.00169 0.00168 -6.81199 X59 -1.18912 0.00001 0.00000 0.00192 0.00191 -1.18721 Y59 -0.90293 0.00001 0.00000 0.00298 0.00296 -0.89997 Z59 -5.50444 0.00001 0.00000 0.00215 0.00216 -5.50227 X60 4.44784 0.00000 0.00000 0.00028 0.00026 4.44809 Y60 -3.77436 0.00000 0.00000 0.00023 0.00020 -3.77416 Z60 -6.44481 0.00001 0.00000 0.00081 0.00080 -6.44402 X61 5.96139 0.00000 0.00000 -0.00197 -0.00200 5.95939 Y61 -6.78574 0.00000 0.00000 -0.00249 -0.00253 -6.78827 Z61 -4.17492 0.00000 0.00000 -0.00134 -0.00135 -4.17627 X62 2.44575 0.00000 0.00000 0.00253 0.00251 2.44826 Y62 -0.81017 -0.00001 0.00000 0.00306 0.00303 -0.80714 Z62 -8.37592 0.00001 0.00000 0.00285 0.00285 -8.37307 X63 6.05424 0.00000 0.00000 0.00064 0.00060 6.05485 Y63 -3.71910 0.00000 0.00000 0.00038 0.00034 -3.71876 Z63 -7.71401 0.00000 0.00000 0.00126 0.00124 -7.71277 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003039 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-8.136842D-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 1.375845 2.165466 -0.923011 2 8 0 2.102704 2.487111 0.255230 3 6 0 0.003456 1.705598 -0.417624 4 8 0 0.139403 1.690048 0.978622 5 6 0 -1.815078 -0.039745 -0.302481 6 8 0 -2.457591 -1.069544 -1.014675 7 6 0 -2.819592 1.112117 -0.370756 8 8 0 -3.393733 0.908125 -1.650347 9 6 0 -2.224055 2.498091 -0.228520 10 8 0 -0.958904 2.644041 -0.857305 11 6 0 0.628371 4.044170 1.397176 12 6 0 1.824894 2.192345 2.612890 13 6 0 1.174673 2.622717 1.316764 14 6 0 -3.494760 -0.496594 -1.829025 15 6 0 -4.834797 -1.014463 -1.323806 16 6 0 -3.248882 -0.816304 -3.288273 17 1 0 1.900115 1.370309 -1.451329 18 1 0 1.256511 3.035696 -1.571616 19 1 0 -1.646528 -0.352938 0.726409 20 1 0 -3.581311 0.986304 0.409539 21 1 0 -2.881704 3.230843 -0.694622 22 1 0 -2.135353 2.732547 0.836443 23 1 0 -0.132390 4.105275 2.178233 24 1 0 0.181552 4.342599 0.449213 25 1 0 1.440445 4.730808 1.643107 26 1 0 1.079501 2.160260 3.409205 27 1 0 2.599184 2.909018 2.890472 28 1 0 2.287696 1.210344 2.512098 29 1 0 -4.859141 -2.104057 -1.389971 30 1 0 -5.647530 -0.606724 -1.928448 31 1 0 -4.988924 -0.729621 -0.281019 32 1 0 -3.299779 -1.895785 -3.444465 33 1 0 -2.259051 -0.455139 -3.563938 34 1 0 -4.009277 -0.337644 -3.909176 35 8 0 -0.363301 0.249754 -2.267661 36 6 0 1.875965 -1.122257 0.544602 37 1 0 1.800544 -0.221117 1.139229 38 6 0 0.903791 -2.078494 0.695162 39 6 0 -0.473869 0.343206 -0.945897 40 8 0 0.500710 -0.698605 -0.969304 41 1 0 0.949925 -2.969103 0.077814 42 6 0 3.103325 -1.255760 -0.240514 43 6 0 3.976373 -0.163109 -0.291329 44 6 0 3.439883 -2.421817 -0.938513 45 6 0 5.152419 -0.230295 -1.026025 46 1 0 3.713033 0.749789 0.232943 47 6 0 4.614675 -2.486065 -1.672186 48 1 0 2.791835 -3.289481 -0.907947 49 6 0 5.474393 -1.391583 -1.719115 50 1 0 5.816827 0.625357 -1.058419 51 1 0 4.864054 -3.394929 -2.207272 52 1 0 6.392540 -1.447045 -2.292484 53 6 0 -0.175892 -2.053315 1.672157 54 6 0 -1.246615 -2.939931 1.503693 55 6 0 -0.203869 -1.155119 2.747737 56 6 0 -2.335897 -2.904364 2.361335 57 1 0 -1.231601 -3.639757 0.675758 58 6 0 -1.292079 -1.123073 3.604847 59 1 0 0.621427 -0.475555 2.914710 60 6 0 -2.364474 -1.990266 3.409151 61 1 0 -3.164810 -3.585376 2.209655 62 1 0 -1.305304 -0.420802 4.429971 63 1 0 -3.216009 -1.958463 4.078811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741698 0.1144174 0.1067533 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 3842.5014851489 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 = 3842.4361716918 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 0.000013 -0.000016 -0.000013 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= 44006700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3806. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3829 453. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3777. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2441 1137. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270178 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 0.000000446 0.000001496 -0.000002637 2 8 0.000000885 -0.000001036 -0.000003530 3 6 0.000001177 0.000000020 -0.000000552 4 8 0.000001692 -0.000007629 -0.000007321 5 6 -0.000000798 0.000000099 0.000000023 6 8 -0.000001492 -0.000000435 0.000003117 7 6 0.000000422 -0.000000876 0.000000534 8 8 -0.000000430 0.000000710 0.000000854 9 6 0.000000954 0.000000126 -0.000001358 10 8 -0.000000216 0.000000450 -0.000003232 11 6 0.000002298 -0.000000597 -0.000003963 12 6 0.000002297 -0.000000899 -0.000003162 13 6 0.000001001 -0.000000246 -0.000003364 14 6 -0.000001133 0.000000969 0.000001861 15 6 -0.000000144 -0.000000182 0.000002357 16 6 0.000000451 0.000001951 0.000000228 17 1 0.000000875 0.000001972 -0.000000868 18 1 -0.000000168 0.000000418 -0.000001545 19 1 0.000000514 0.000000755 0.000001627 20 1 0.000000778 -0.000000459 0.000000351 21 1 -0.000000189 -0.000000739 -0.000000921 22 1 0.000000599 -0.000000272 0.000000321 23 1 0.000001084 -0.000000351 -0.000001548 24 1 0.000000808 -0.000000067 -0.000000958 25 1 0.000001005 -0.000000038 -0.000001818 26 1 0.000001602 -0.000000670 -0.000001899 27 1 0.000001068 -0.000000159 -0.000001928 28 1 0.000000154 -0.000001685 -0.000001275 29 1 -0.000000305 -0.000000891 0.000001264 30 1 -0.000000172 0.000000007 0.000001253 31 1 0.000000135 -0.000000304 0.000001098 32 1 -0.000000813 -0.000002207 0.000001000 33 1 -0.000004778 0.000002544 0.000001685 34 1 -0.000000273 0.000001315 0.000000662 35 8 0.000004128 0.000007762 0.000002652 36 6 0.000021308 -0.000023795 -0.000001524 37 1 0.000000814 -0.000006585 0.000001149 38 6 -0.000022960 0.000020758 0.000001598 39 6 -0.000000642 -0.000000847 0.000003695 40 8 -0.000004135 0.000000368 -0.000000222 41 1 -0.000003865 0.000007044 -0.000004785 42 6 -0.000002121 0.000004191 -0.000001275 43 6 -0.000003302 0.000000564 0.000000413 44 6 -0.000003906 0.000000056 0.000003477 45 6 0.000002857 0.000004033 -0.000004307 46 1 -0.000001011 0.000000741 -0.000001432 47 6 -0.000000363 0.000004870 -0.000001751 48 1 -0.000003669 0.000002661 0.000001240 49 6 -0.000000355 0.000000717 -0.000000194 50 1 0.000001946 -0.000000041 -0.000001051 51 1 -0.000001182 0.000000703 0.000000362 52 1 0.000002418 0.000001211 -0.000001833 53 6 0.000000985 0.000001031 -0.000003169 54 6 -0.000002770 -0.000000910 0.000003977 55 6 -0.000000805 -0.000010662 0.000003517 56 6 0.000001257 0.000001648 -0.000002043 57 1 -0.000000188 0.000005490 -0.000003587 58 6 0.000003642 -0.000005126 0.000000904 59 1 0.000002279 0.000007125 0.000009843 60 6 -0.000000671 -0.000007792 0.000009263 61 1 -0.000001057 0.000001457 0.000001209 62 1 0.000000997 -0.000006993 0.000005412 63 1 0.000001035 -0.000002772 0.000002108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023795 RMS 0.000004229 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11942 0.00021 0.00025 0.00043 0.00047 Eigenvalues --- 0.00053 0.00074 0.00093 0.00111 0.00122 Eigenvalues --- 0.00151 0.00169 0.00184 0.00219 0.00254 Eigenvalues --- 0.00276 0.00302 0.00381 0.00474 0.00493 Eigenvalues --- 0.00645 0.00748 0.00844 0.00877 0.00924 Eigenvalues --- 0.01196 0.01251 0.01470 0.01531 0.01553 Eigenvalues --- 0.01631 0.01698 0.01903 0.01956 0.02409 Eigenvalues --- 0.02615 0.02795 0.03041 0.03117 0.03211 Eigenvalues --- 0.03355 0.03461 0.03520 0.03826 0.04053 Eigenvalues --- 0.04511 0.04686 0.05066 0.05076 0.05142 Eigenvalues --- 0.05257 0.05304 0.05345 0.05480 0.05530 Eigenvalues --- 0.05649 0.05925 0.05930 0.06054 0.06292 Eigenvalues --- 0.06331 0.06461 0.06555 0.06772 0.06986 Eigenvalues --- 0.07230 0.07485 0.07571 0.07718 0.08132 Eigenvalues --- 0.08475 0.08882 0.08921 0.09499 0.09651 Eigenvalues --- 0.09778 0.09938 0.10353 0.10379 0.10411 Eigenvalues --- 0.10539 0.10654 0.10744 0.11229 0.11556 Eigenvalues --- 0.11850 0.12103 0.12351 0.12795 0.13154 Eigenvalues --- 0.13251 0.13788 0.14624 0.14955 0.15601 Eigenvalues --- 0.16121 0.17736 0.17857 0.18368 0.18565 Eigenvalues --- 0.18658 0.19755 0.20181 0.20555 0.20665 Eigenvalues --- 0.20690 0.21213 0.21981 0.22357 0.22430 Eigenvalues --- 0.23376 0.23643 0.24527 0.24969 0.25652 Eigenvalues --- 0.26223 0.26981 0.29789 0.30729 0.33325 Eigenvalues --- 0.34189 0.36565 0.37767 0.37974 0.41067 Eigenvalues --- 0.42883 0.44311 0.44644 0.45657 0.46041 Eigenvalues --- 0.49192 0.50286 0.53246 0.55349 0.56869 Eigenvalues --- 0.56983 0.58038 0.60007 0.61582 0.63175 Eigenvalues --- 0.64530 0.66854 0.68529 0.68661 0.69138 Eigenvalues --- 0.72377 0.74692 0.75824 0.76419 0.78681 Eigenvalues --- 0.78773 0.79283 0.79415 0.80659 0.81174 Eigenvalues --- 0.83088 0.83850 0.83945 0.84958 0.85344 Eigenvalues --- 0.85703 0.85934 0.86949 0.87739 0.88652 Eigenvalues --- 0.89735 0.90136 0.91036 0.93614 0.94990 Eigenvalues --- 0.98476 1.01446 1.02159 1.02859 1.10796 Eigenvalues --- 1.10930 1.13627 1.14181 1.25805 1.30473 Eigenvalues --- 1.30624 1.30842 1.33496 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Y35 Z36 1 0.69028 0.34381 0.30977 -0.23391 -0.21399 X35 Z39 X38 Y36 Z38 1 -0.20727 -0.19178 -0.18186 -0.16775 -0.14899 RFO step: Lambda0=5.363071098D-14 Lambda=-2.92062201D-08. Linear search not attempted -- option 19 set. TrRot= -0.000009 -0.000002 -0.000004 0.000001 0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58908 0.00000 0.00000 -0.00007 -0.00008 -2.58916 Y1 4.10318 0.00000 0.00000 -0.00002 -0.00002 4.10316 Z1 1.74610 0.00000 0.00000 -0.00036 -0.00036 1.74574 X2 -3.96594 0.00000 0.00000 -0.00003 -0.00005 -3.96598 Y2 4.71059 0.00000 0.00000 -0.00035 -0.00036 4.71023 Z2 -0.47853 0.00000 0.00000 -0.00047 -0.00047 -0.47900 X3 0.00083 0.00000 0.00000 0.00000 -0.00002 0.00081 Y3 3.22803 0.00000 0.00000 -0.00004 -0.00004 3.22799 Z3 0.78706 0.00000 0.00000 -0.00019 -0.00020 0.78687 X4 -0.26139 0.00000 0.00000 0.00012 0.00010 -0.26128 Y4 3.19560 -0.00001 0.00000 -0.00014 -0.00014 3.19546 Z4 -1.85090 -0.00001 0.00000 -0.00022 -0.00023 -1.85113 X5 3.43075 0.00000 0.00000 -0.00002 -0.00003 3.43071 Y5 -0.07690 0.00000 0.00000 -0.00005 -0.00004 -0.07695 Z5 0.56706 0.00000 0.00000 0.00005 0.00005 0.56710 X6 4.64396 0.00000 0.00000 -0.00007 -0.00007 4.64389 Y6 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3.62675 X31 9.42591 0.00000 0.00000 -0.00004 -0.00005 9.42586 Y31 -1.39185 0.00000 0.00000 0.00003 0.00004 -1.39181 Z31 0.51632 0.00000 0.00000 0.00006 0.00005 0.51636 X32 6.24169 0.00000 0.00000 -0.00009 -0.00009 6.24160 Y32 -3.58162 0.00000 0.00000 -0.00009 -0.00008 -3.58170 Z32 6.50365 0.00000 0.00000 0.00002 0.00001 6.50366 X33 4.28054 0.00000 0.00000 -0.00003 -0.00003 4.28051 Y33 -0.85522 0.00000 0.00000 -0.00003 -0.00002 -0.85524 Z33 6.72968 0.00000 0.00000 0.00009 0.00008 6.72976 X34 7.58969 0.00000 0.00000 -0.00001 -0.00001 7.58968 Y34 -0.63850 0.00000 0.00000 -0.00013 -0.00012 -0.63863 Z34 7.37521 0.00000 0.00000 0.00007 0.00006 7.37527 X35 0.69572 0.00000 0.00000 -0.00002 -0.00002 0.69569 Y35 0.48026 0.00001 0.00000 0.00020 0.00020 0.48047 Z35 4.28542 0.00000 0.00000 -0.00001 -0.00001 4.28541 X36 -3.55130 0.00002 0.00000 -0.00015 -0.00015 -3.55145 Y36 -2.11164 -0.00002 0.00000 0.00011 0.00010 -2.11154 Z36 -1.01708 0.00000 0.00000 0.00004 0.00004 -1.01704 X37 -3.40783 0.00000 0.00000 -0.00027 -0.00028 -3.40811 Y37 -0.41050 -0.00001 0.00000 0.00017 0.00016 -0.41034 Z37 -2.14332 0.00000 0.00000 0.00015 0.00015 -2.14318 X38 -1.71811 -0.00002 0.00000 -0.00020 -0.00020 -1.71831 Y38 -3.92248 0.00002 0.00000 0.00019 0.00019 -3.92229 Z38 -1.30283 0.00000 0.00000 -0.00019 -0.00019 -1.30302 X39 0.90001 0.00000 0.00000 -0.00004 -0.00005 0.89996 Y39 0.65313 0.00000 0.00000 0.00001 0.00001 0.65314 Z39 1.78701 0.00000 0.00000 -0.00002 -0.00002 1.78699 X40 -0.94526 0.00000 0.00000 -0.00010 -0.00011 -0.94537 Y40 -1.31209 0.00000 0.00000 0.00006 0.00005 -1.31204 Z40 1.83754 0.00000 0.00000 0.00002 0.00002 1.83756 X41 -1.80611 0.00000 0.00000 -0.00032 -0.00032 -1.80643 Y41 -5.60376 0.00001 0.00000 0.00005 0.00004 -5.60371 Z41 -0.13378 0.00000 0.00000 -0.00043 -0.00044 -0.13422 X42 -5.86818 0.00000 0.00000 -0.00008 -0.00009 -5.86827 Y42 -2.35760 0.00000 0.00000 -0.00003 -0.00004 -2.35764 Z42 0.47152 0.00000 0.00000 0.00012 0.00013 0.47165 X43 -7.51395 0.00000 0.00000 -0.00023 -0.00024 -7.51418 Y43 -0.28958 0.00000 0.00000 -0.00015 -0.00017 -0.28975 Z43 0.56806 0.00000 0.00000 0.00012 0.00012 0.56818 X44 -6.50567 0.00000 0.00000 0.00017 0.00017 -6.50550 Y44 -4.55817 0.00000 0.00000 -0.00001 -0.00002 -4.55819 Z44 1.79477 0.00000 0.00000 0.00029 0.00029 1.79506 X45 -9.73381 0.00000 0.00000 -0.00010 -0.00011 -9.73392 Y45 -0.41053 0.00000 0.00000 -0.00024 -0.00026 -0.41079 Z45 1.96103 0.00000 0.00000 0.00029 0.00030 1.96132 X46 -7.01506 0.00000 0.00000 -0.00044 -0.00045 -7.01551 Y46 1.43329 0.00000 0.00000 -0.00018 -0.00019 1.43310 Z46 -0.42596 0.00000 0.00000 -0.00003 -0.00003 -0.42599 X47 -8.72316 0.00000 0.00000 0.00028 0.00029 -8.72288 Y47 -4.67357 0.00000 0.00000 -0.00011 -0.00012 -4.67370 Z47 3.18578 0.00000 0.00000 0.00044 0.00044 3.18622 X48 -5.28422 0.00000 0.00000 0.00028 0.00028 -5.28394 Y48 -6.20018 0.00000 0.00000 0.00008 0.00007 -6.20011 Z48 1.73677 0.00000 0.00000 0.00034 0.00034 1.73710 X49 -10.34375 0.00000 0.00000 0.00016 0.00016 -10.34359 Y49 -2.60215 0.00000 0.00000 -0.00022 -0.00024 -2.60238 Z49 3.27492 0.00000 0.00000 0.00045 0.00046 3.27538 X50 -10.98622 0.00000 0.00000 -0.00020 -0.00021 -10.98642 Y50 1.20885 0.00000 0.00000 -0.00033 -0.00035 1.20850 Z50 2.02257 0.00000 0.00000 0.00031 0.00031 2.02289 X51 -9.19561 0.00000 0.00000 0.00048 0.00049 -9.19513 Y51 -6.38884 0.00000 0.00000 -0.00009 -0.00011 -6.38895 Z51 4.20018 0.00000 0.00000 0.00056 0.00057 4.20075 X52 -12.07683 0.00000 0.00000 0.00027 0.00027 -12.07656 Y52 -2.70226 0.00000 0.00000 -0.00028 -0.00030 -2.70257 Z52 4.36202 0.00000 0.00000 0.00060 0.00061 4.36263 X53 0.31860 0.00000 0.00000 -0.00012 -0.00013 0.31847 Y53 -3.88118 0.00000 0.00000 0.00028 0.00027 -3.88091 Z53 -3.15320 0.00000 0.00000 -0.00009 -0.00010 -3.15330 X54 2.33947 0.00000 0.00000 -0.00055 -0.00055 2.33892 Y54 -5.56000 0.00000 0.00000 -0.00030 -0.00030 -5.56030 Z54 -2.83663 0.00000 0.00000 -0.00047 -0.00048 -2.83710 X55 0.37060 0.00000 0.00000 0.00045 0.00044 0.37103 Y55 -2.18666 -0.00001 0.00000 0.00090 0.00090 -2.18575 Z55 -5.18812 0.00000 0.00000 0.00046 0.00046 -5.18766 X56 4.39481 0.00000 0.00000 -0.00045 -0.00045 4.39436 Y56 -5.49880 0.00000 0.00000 -0.00036 -0.00036 -5.49916 Z56 -4.46152 0.00000 0.00000 -0.00034 -0.00035 -4.46186 X57 2.31175 0.00000 0.00000 -0.00096 -0.00095 2.31079 Y57 -6.88033 0.00001 0.00000 -0.00073 -0.00073 -6.88106 Z57 -1.27023 0.00000 0.00000 -0.00086 -0.00086 -1.27110 X58 2.42390 0.00000 0.00000 0.00052 0.00051 2.42441 Y58 -2.13211 -0.00001 0.00000 0.00081 0.00082 -2.13129 Z58 -6.81199 0.00000 0.00000 0.00057 0.00056 -6.81143 X59 -1.18721 0.00000 0.00000 0.00097 0.00096 -1.18625 Y59 -0.89997 0.00001 0.00000 0.00167 0.00167 -0.89830 Z59 -5.50227 0.00001 0.00000 0.00103 0.00102 -5.50125 X60 4.44809 0.00000 0.00000 0.00007 0.00006 4.44815 Y60 -3.77416 -0.00001 0.00000 0.00016 0.00016 -3.77400 Z60 -6.44402 0.00001 0.00000 0.00015 0.00014 -6.44387 X61 5.95939 0.00000 0.00000 -0.00077 -0.00077 5.95861 Y61 -6.78827 0.00000 0.00000 -0.00081 -0.00080 -6.78908 Z61 -4.17627 0.00000 0.00000 -0.00061 -0.00062 -4.17690 X62 2.44826 0.00000 0.00000 0.00098 0.00096 2.44922 Y62 -0.80714 -0.00001 0.00000 0.00131 0.00131 -0.80583 Z62 -8.37307 0.00001 0.00000 0.00101 0.00100 -8.37207 X63 6.05485 0.00000 0.00000 0.00014 0.00013 6.05498 Y63 -3.71876 0.00000 0.00000 0.00011 0.00012 -3.71865 Z63 -7.71277 0.00000 0.00000 0.00025 0.00024 -7.71253 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001669 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.351075D-08 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 1.375845 2.165466 -0.923011 2 8 0 2.102704 2.487111 0.255230 3 6 0 0.003456 1.705598 -0.417624 4 8 0 0.139403 1.690048 0.978622 5 6 0 -1.815078 -0.039745 -0.302481 6 8 0 -2.457591 -1.069544 -1.014675 7 6 0 -2.819592 1.112117 -0.370756 8 8 0 -3.393733 0.908125 -1.650347 9 6 0 -2.224055 2.498091 -0.228520 10 8 0 -0.958904 2.644041 -0.857305 11 6 0 0.628371 4.044170 1.397176 12 6 0 1.824894 2.192345 2.612890 13 6 0 1.174673 2.622717 1.316764 14 6 0 -3.494760 -0.496594 -1.829025 15 6 0 -4.834797 -1.014463 -1.323806 16 6 0 -3.248882 -0.816304 -3.288273 17 1 0 1.900115 1.370309 -1.451329 18 1 0 1.256511 3.035696 -1.571616 19 1 0 -1.646528 -0.352938 0.726409 20 1 0 -3.581311 0.986304 0.409539 21 1 0 -2.881704 3.230843 -0.694622 22 1 0 -2.135353 2.732547 0.836443 23 1 0 -0.132390 4.105275 2.178233 24 1 0 0.181552 4.342599 0.449213 25 1 0 1.440445 4.730808 1.643107 26 1 0 1.079501 2.160260 3.409205 27 1 0 2.599184 2.909018 2.890472 28 1 0 2.287696 1.210344 2.512098 29 1 0 -4.859141 -2.104057 -1.389971 30 1 0 -5.647530 -0.606724 -1.928448 31 1 0 -4.988924 -0.729621 -0.281019 32 1 0 -3.299779 -1.895785 -3.444465 33 1 0 -2.259051 -0.455139 -3.563938 34 1 0 -4.009277 -0.337644 -3.909176 35 8 0 -0.363301 0.249754 -2.267661 36 6 0 1.875965 -1.122257 0.544602 37 1 0 1.800544 -0.221117 1.139229 38 6 0 0.903791 -2.078494 0.695162 39 6 0 -0.473869 0.343206 -0.945897 40 8 0 0.500710 -0.698605 -0.969304 41 1 0 0.949925 -2.969103 0.077814 42 6 0 3.103325 -1.255760 -0.240514 43 6 0 3.976373 -0.163109 -0.291329 44 6 0 3.439883 -2.421817 -0.938513 45 6 0 5.152419 -0.230295 -1.026025 46 1 0 3.713033 0.749789 0.232943 47 6 0 4.614675 -2.486065 -1.672186 48 1 0 2.791835 -3.289481 -0.907947 49 6 0 5.474393 -1.391583 -1.719115 50 1 0 5.816827 0.625357 -1.058419 51 1 0 4.864054 -3.394929 -2.207272 52 1 0 6.392540 -1.447045 -2.292484 53 6 0 -0.175892 -2.053315 1.672157 54 6 0 -1.246615 -2.939931 1.503693 55 6 0 -0.203869 -1.155119 2.747737 56 6 0 -2.335897 -2.904364 2.361335 57 1 0 -1.231601 -3.639757 0.675758 58 6 0 -1.292079 -1.123073 3.604847 59 1 0 0.621427 -0.475555 2.914710 60 6 0 -2.364474 -1.990266 3.409151 61 1 0 -3.164810 -3.585376 2.209655 62 1 0 -1.305304 -0.420802 4.429971 63 1 0 -3.216009 -1.958463 4.078811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741698 0.1144174 0.1067533 ********************************************************************** 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 -19.26484 -19.25830 Alpha occ. eigenvalues -- -19.25419 -19.24852 -10.40206 -10.39954 -10.39107 Alpha occ. eigenvalues -- -10.39081 -10.34556 -10.34028 -10.33858 -10.33676 Alpha occ. eigenvalues -- -10.33642 -10.33542 -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 -10.28136 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 -- -0.98453 -0.97679 -0.92509 -0.92134 -0.91528 Alpha occ. eigenvalues -- -0.87954 -0.86346 -0.85950 -0.85331 -0.83783 Alpha occ. eigenvalues -- -0.82920 -0.80730 -0.79915 -0.79382 -0.75331 Alpha occ. eigenvalues -- -0.74218 -0.73038 -0.71855 -0.71581 -0.69887 Alpha occ. eigenvalues -- -0.69066 -0.67901 -0.66548 -0.66524 -0.63051 Alpha occ. eigenvalues -- -0.62477 -0.62298 -0.61679 -0.60991 -0.58996 Alpha occ. eigenvalues -- -0.58712 -0.57637 -0.57091 -0.56880 -0.55783 Alpha occ. eigenvalues -- -0.55605 -0.55170 -0.54714 -0.54034 -0.53939 Alpha occ. eigenvalues -- -0.53631 -0.53195 -0.52103 -0.51905 -0.51688 Alpha occ. eigenvalues -- -0.51451 -0.50389 -0.50317 -0.48878 -0.48687 Alpha occ. eigenvalues -- -0.48374 -0.48207 -0.48049 -0.47648 -0.47546 Alpha occ. eigenvalues -- -0.47532 -0.46290 -0.45965 -0.45607 -0.45116 Alpha occ. eigenvalues -- -0.44835 -0.44759 -0.44166 -0.43914 -0.43752 Alpha occ. eigenvalues -- -0.43472 -0.42874 -0.42797 -0.41715 -0.41508 Alpha occ. eigenvalues -- -0.39221 -0.38280 -0.37275 -0.36913 -0.35691 Alpha occ. eigenvalues -- -0.35152 -0.34784 -0.34383 -0.34330 -0.32877 Alpha occ. eigenvalues -- -0.29261 Alpha virt. eigenvalues -- -0.05383 -0.00696 0.04708 0.04987 0.06770 Alpha virt. eigenvalues -- 0.10672 0.11778 0.12082 0.12778 0.13517 Alpha virt. eigenvalues -- 0.13985 0.14320 0.15015 0.15864 0.16153 Alpha virt. eigenvalues -- 0.16541 0.16647 0.16898 0.17241 0.17564 Alpha virt. eigenvalues -- 0.18075 0.18269 0.18896 0.19206 0.19562 Alpha virt. eigenvalues -- 0.20180 0.20688 0.20806 0.21033 0.21274 Alpha virt. eigenvalues -- 0.21782 0.22023 0.22312 0.22702 0.22876 Alpha virt. eigenvalues -- 0.23185 0.23745 0.23920 0.24262 0.24547 Alpha virt. eigenvalues -- 0.25457 0.25846 0.26324 0.26476 0.27586 Alpha virt. eigenvalues -- 0.28489 0.28837 0.29596 0.30336 0.30784 Alpha virt. eigenvalues -- 0.31132 0.31294 0.31688 0.31820 0.32257 Alpha virt. eigenvalues -- 0.33436 0.34313 0.34555 0.34960 0.35290 Alpha virt. eigenvalues -- 0.36098 0.36104 0.36545 0.36907 0.37573 Alpha virt. eigenvalues -- 0.37832 0.38035 0.38640 0.38985 0.39290 Alpha virt. eigenvalues -- 0.39767 0.40489 0.40693 0.41900 0.42723 Alpha virt. eigenvalues -- 0.43313 0.44267 0.44904 0.45086 0.45863 Alpha virt. eigenvalues -- 0.46386 0.46902 0.47278 0.47892 0.48125 Alpha virt. eigenvalues -- 0.48434 0.48540 0.48902 0.49413 0.49780 Alpha virt. eigenvalues -- 0.50330 0.50443 0.50888 0.51133 0.51385 Alpha virt. eigenvalues -- 0.51652 0.52099 0.52312 0.52511 0.52959 Alpha virt. eigenvalues -- 0.53462 0.54213 0.54602 0.54710 0.54795 Alpha virt. eigenvalues -- 0.55489 0.55865 0.56542 0.56665 0.56848 Alpha virt. eigenvalues -- 0.57909 0.58469 0.58702 0.59316 0.59521 Alpha virt. eigenvalues -- 0.60001 0.60459 0.60882 0.61581 0.62160 Alpha virt. eigenvalues -- 0.62311 0.62695 0.63711 0.63892 0.64340 Alpha virt. eigenvalues -- 0.65081 0.65727 0.65931 0.66155 0.66434 Alpha virt. eigenvalues -- 0.67023 0.67202 0.67349 0.67518 0.67826 Alpha virt. eigenvalues -- 0.68066 0.68464 0.68612 0.69003 0.69242 Alpha virt. eigenvalues -- 0.69452 0.69886 0.70185 0.70396 0.70552 Alpha virt. eigenvalues -- 0.71242 0.71482 0.71811 0.72196 0.72501 Alpha virt. eigenvalues -- 0.72783 0.73668 0.74024 0.74739 0.75468 Alpha virt. eigenvalues -- 0.75930 0.76108 0.76917 0.77725 0.77934 Alpha virt. eigenvalues -- 0.78531 0.80020 0.80259 0.80799 0.81160 Alpha virt. eigenvalues -- 0.81686 0.82125 0.82637 0.83170 0.83276 Alpha virt. eigenvalues -- 0.84065 0.84878 0.85874 0.86433 0.86971 Alpha virt. eigenvalues -- 0.88190 0.88692 0.89224 0.89631 0.90312 Alpha virt. eigenvalues -- 0.91473 0.92377 0.92915 0.93097 0.94191 Alpha virt. eigenvalues -- 0.94303 0.94692 0.95646 0.96197 0.96997 Alpha virt. eigenvalues -- 0.97722 0.98520 0.98775 0.99314 0.99833 Alpha virt. eigenvalues -- 1.00833 1.00916 1.02039 1.02270 1.03671 Alpha virt. eigenvalues -- 1.04037 1.04978 1.05651 1.06986 1.07495 Alpha virt. eigenvalues -- 1.07898 1.09164 1.09555 1.10190 1.10539 Alpha virt. eigenvalues -- 1.11245 1.11743 1.12452 1.13621 1.13948 Alpha virt. eigenvalues -- 1.14580 1.15221 1.15889 1.16281 1.17110 Alpha virt. eigenvalues -- 1.17536 1.18227 1.19019 1.19111 1.19611 Alpha virt. eigenvalues -- 1.19859 1.21166 1.21781 1.22165 1.22938 Alpha virt. eigenvalues -- 1.23420 1.24646 1.25074 1.26262 1.26975 Alpha virt. eigenvalues -- 1.27771 1.28391 1.29861 1.31262 1.32309 Alpha virt. eigenvalues -- 1.33071 1.33689 1.33756 1.35195 1.36658 Alpha virt. eigenvalues -- 1.37774 1.38235 1.38846 1.41098 1.42300 Alpha virt. eigenvalues -- 1.43381 1.43891 1.45597 1.46000 1.47600 Alpha virt. eigenvalues -- 1.47875 1.48447 1.49190 1.49562 1.50765 Alpha virt. eigenvalues -- 1.51717 1.52393 1.52655 1.53086 1.53360 Alpha virt. eigenvalues -- 1.53998 1.54374 1.54590 1.54684 1.54940 Alpha virt. eigenvalues -- 1.55786 1.56065 1.56650 1.57065 1.57349 Alpha virt. eigenvalues -- 1.58434 1.58842 1.59401 1.60163 1.60559 Alpha virt. eigenvalues -- 1.60688 1.61360 1.61925 1.62884 1.63001 Alpha virt. eigenvalues -- 1.63398 1.63849 1.63949 1.64481 1.64869 Alpha virt. eigenvalues -- 1.65168 1.65529 1.65931 1.66661 1.67348 Alpha virt. eigenvalues -- 1.67582 1.67953 1.68600 1.69353 1.69527 Alpha virt. eigenvalues -- 1.69900 1.70260 1.70463 1.71241 1.71326 Alpha virt. eigenvalues -- 1.71978 1.72984 1.73299 1.73553 1.74131 Alpha virt. eigenvalues -- 1.75022 1.75790 1.76235 1.76446 1.77347 Alpha virt. eigenvalues -- 1.77501 1.77956 1.78432 1.79268 1.79667 Alpha virt. eigenvalues -- 1.80844 1.81151 1.81992 1.82439 1.82951 Alpha virt. eigenvalues -- 1.83555 1.83973 1.84339 1.85141 1.85534 Alpha virt. eigenvalues -- 1.86429 1.86523 1.87294 1.87609 1.88086 Alpha virt. eigenvalues -- 1.88315 1.89257 1.90337 1.90952 1.91592 Alpha virt. eigenvalues -- 1.92399 1.93583 1.94004 1.94537 1.94960 Alpha virt. eigenvalues -- 1.95268 1.95971 1.97209 1.97358 1.98103 Alpha virt. eigenvalues -- 1.98209 1.98762 1.99134 1.99240 1.99715 Alpha virt. eigenvalues -- 1.99941 2.00351 2.00660 2.00945 2.01096 Alpha virt. eigenvalues -- 2.01136 2.01669 2.01933 2.02742 2.03368 Alpha virt. eigenvalues -- 2.03807 2.04252 2.05307 2.06396 2.06631 Alpha virt. eigenvalues -- 2.07314 2.08841 2.09492 2.09728 2.09925 Alpha virt. eigenvalues -- 2.11323 2.12982 2.13920 2.15419 2.16250 Alpha virt. eigenvalues -- 2.16497 2.17338 2.18382 2.19627 2.20329 Alpha virt. eigenvalues -- 2.21985 2.22527 2.23275 2.24000 2.24844 Alpha virt. eigenvalues -- 2.25496 2.26456 2.27136 2.28357 2.28852 Alpha virt. eigenvalues -- 2.29597 2.30770 2.33564 2.33814 2.34328 Alpha virt. eigenvalues -- 2.35838 2.37227 2.37970 2.38171 2.38780 Alpha virt. eigenvalues -- 2.39357 2.40199 2.40641 2.41466 2.41820 Alpha virt. eigenvalues -- 2.42449 2.42810 2.43352 2.44309 2.45434 Alpha virt. eigenvalues -- 2.45723 2.46538 2.46902 2.47682 2.49082 Alpha virt. eigenvalues -- 2.50018 2.50517 2.51568 2.51830 2.53141 Alpha virt. eigenvalues -- 2.53509 2.54211 2.56190 2.56628 2.57574 Alpha virt. eigenvalues -- 2.57892 2.59998 2.60784 2.61508 2.61976 Alpha virt. eigenvalues -- 2.62378 2.63519 2.63620 2.64696 2.64741 Alpha virt. eigenvalues -- 2.65267 2.65516 2.66918 2.67609 2.67895 Alpha virt. eigenvalues -- 2.67969 2.68835 2.69279 2.69943 2.70279 Alpha virt. eigenvalues -- 2.70518 2.70613 2.71538 2.72349 2.72551 Alpha virt. eigenvalues -- 2.72584 2.73717 2.74031 2.74505 2.75163 Alpha virt. eigenvalues -- 2.75765 2.75883 2.76725 2.77549 2.77858 Alpha virt. eigenvalues -- 2.79036 2.80712 2.81349 2.81807 2.82371 Alpha virt. eigenvalues -- 2.84220 2.85195 2.85744 2.86367 2.86482 Alpha virt. eigenvalues -- 2.87184 2.87954 2.89410 2.89998 2.91360 Alpha virt. eigenvalues -- 2.91694 2.91995 2.92684 2.93164 2.93579 Alpha virt. eigenvalues -- 2.94518 2.95353 2.95981 2.96279 2.96534 Alpha virt. eigenvalues -- 2.97387 2.98182 2.98787 3.00100 3.00360 Alpha virt. eigenvalues -- 3.00572 3.01097 3.01667 3.03633 3.04456 Alpha virt. eigenvalues -- 3.06227 3.06460 3.07323 3.08541 3.09003 Alpha virt. eigenvalues -- 3.09834 3.11838 3.12407 3.13080 3.15119 Alpha virt. eigenvalues -- 3.16173 3.17160 3.17294 3.18487 3.18837 Alpha virt. eigenvalues -- 3.19832 3.20528 3.21056 3.21635 3.23348 Alpha virt. eigenvalues -- 3.25086 3.26181 3.27636 3.28094 3.28918 Alpha virt. eigenvalues -- 3.29915 3.30802 3.31446 3.33104 3.33571 Alpha virt. eigenvalues -- 3.34797 3.36435 3.36691 3.38227 3.39451 Alpha virt. eigenvalues -- 3.40939 3.42727 3.44162 3.44841 3.46213 Alpha virt. eigenvalues -- 3.46713 3.46819 3.48191 3.49936 3.51402 Alpha virt. eigenvalues -- 3.52980 3.55065 3.57063 3.59383 3.60190 Alpha virt. eigenvalues -- 3.61708 3.62440 3.63437 3.64336 3.70305 Alpha virt. eigenvalues -- 3.73687 3.76163 3.77768 3.80831 3.87537 Alpha virt. eigenvalues -- 3.87749 3.88459 3.89122 3.90227 3.91724 Alpha virt. eigenvalues -- 3.92727 3.92953 3.94858 3.95708 3.99861 Alpha virt. eigenvalues -- 4.01632 4.05036 4.06136 4.07847 4.09255 Alpha virt. eigenvalues -- 4.10963 4.11752 4.12478 4.13471 4.14391 Alpha virt. eigenvalues -- 4.20408 4.22233 4.22947 4.23558 4.23838 Alpha virt. eigenvalues -- 4.24521 4.26346 4.28063 4.28626 4.31616 Alpha virt. eigenvalues -- 4.34073 4.37896 4.38705 4.43823 4.44078 Alpha virt. eigenvalues -- 4.45663 4.68242 4.92957 4.94001 5.03840 Alpha virt. eigenvalues -- 5.12664 5.16000 5.17634 5.18927 5.19847 Alpha virt. eigenvalues -- 5.23733 5.26030 5.28437 5.35113 5.42601 Alpha virt. eigenvalues -- 5.43635 5.45580 5.51044 5.55711 5.65682 Alpha virt. eigenvalues -- 5.69769 5.79067 5.86834 5.94302 5.97389 Alpha virt. eigenvalues -- 23.64565 23.73631 23.76380 23.80328 23.81163 Alpha virt. eigenvalues -- 23.85377 23.96095 23.97727 24.00455 24.01191 Alpha virt. eigenvalues -- 24.03443 24.04573 24.05213 24.06034 24.06588 Alpha virt. eigenvalues -- 24.06748 24.08295 24.08521 24.08844 24.19061 Alpha virt. eigenvalues -- 24.19690 24.23202 24.23651 24.24689 24.32335 Alpha virt. eigenvalues -- 24.32731 49.98904 50.06272 50.07787 50.07916 Alpha virt. eigenvalues -- 50.11716 50.13466 50.15156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.053597 2 O -0.383165 3 C 0.065364 4 O -0.364917 5 C 0.011210 6 O -0.388323 7 C -0.036454 8 O -0.381674 9 C 0.016546 10 O -0.376129 11 C -0.248581 12 C -0.289730 13 C 0.116816 14 C 0.147505 15 C -0.243652 16 C -0.266257 17 H 0.151564 18 H 0.147791 19 H 0.187973 20 H 0.149063 21 H 0.144832 22 H 0.146585 23 H 0.135347 24 H 0.134099 25 H 0.133357 26 H 0.148497 27 H 0.144659 28 H 0.136427 29 H 0.127565 30 H 0.124889 31 H 0.119533 32 H 0.121494 33 H 0.128461 34 H 0.123071 35 O -0.393501 36 C -0.165108 37 H 0.155757 38 C 0.021416 39 C 0.435892 40 O -0.303114 41 H 0.154090 42 C 0.013526 43 C -0.122903 44 C -0.092858 45 C -0.131029 46 H 0.148331 47 C -0.123734 48 H 0.130228 49 C -0.106348 50 H 0.131431 51 H 0.132894 52 H 0.134134 53 C -0.117432 54 C -0.077812 55 C -0.097260 56 C -0.111752 57 H 0.128205 58 C -0.117646 59 H 0.137378 60 C -0.108680 61 H 0.135879 62 H 0.135016 63 H 0.137636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352952 2 O -0.383165 3 C 0.065364 4 O -0.364917 5 C 0.199183 6 O -0.388323 7 C 0.112609 8 O -0.381674 9 C 0.307962 10 O -0.376129 11 C 0.154222 12 C 0.139853 13 C 0.116816 14 C 0.147505 15 C 0.128335 16 C 0.106769 35 O -0.393501 36 C -0.009350 38 C 0.175506 39 C 0.435892 40 O -0.303114 42 C 0.013526 43 C 0.025429 44 C 0.037370 45 C 0.000403 47 C 0.009160 49 C 0.027785 53 C -0.117432 54 C 0.050393 55 C 0.040118 56 C 0.024127 58 C 0.017370 60 C 0.028955 Electronic spatial extent (au): = 12288.3417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0984 Y= -1.0605 Z= 7.5257 Tot= 7.6007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.7257 YY= -177.8629 ZZ= -191.3042 XY= 2.1925 XZ= -12.4698 YZ= 11.5679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2386 YY= 2.1014 ZZ= -11.3399 XY= 2.1925 XZ= -12.4698 YZ= 11.5679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5112 YYY= 9.1688 ZZZ= 44.2004 XYY= -7.0373 XXY= -18.7395 XXZ= -28.8373 XZZ= -15.5703 YZZ= 18.7218 YYZ= -3.7357 XYZ= 20.8870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7828.9216 YYYY= -4190.1969 ZZZZ= -3576.5149 XXXY= 67.1107 XXXZ= -289.7102 YYYX= -1.5448 YYYZ= 155.1996 ZZZX= -37.3092 ZZZY= 105.5205 XXYY= -2014.9853 XXZZ= -1838.7180 YYZZ= -1334.2264 XXYZ= 107.9028 YYXZ= -69.1868 ZZXY= 63.1552 N-N= 3.842436171692D+03 E-N=-1.127254620139D+04 KE= 1.529553097280D+03 1\1\GINC-CX1-1-11-3\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,-1.3700816279,2.171308336,0.9239947201\O,-2.09868353 44,2.4927384233,-0.253227846\C,0.000436648,1.7081987317,0.416495625\O, -0.1383203248,1.6910370011,-0.9794554157\C,1.8154729645,-0.0406961388, 0.3000741838\O,2.4574775345,-1.0707430085,1.0123672282\C,2.8222713645, 1.1093746336,0.3648071696\O,3.3985781292,0.9060184891,1.6435259873\C,2 .2290436802,2.4962683459,0.2218993263\O,0.9654221241,2.6454255246,0.85 30031761\C,-0.6237208047,4.0455092573,-1.4001900822\C,-1.8261208518,2. 1943031883,-2.6110394293\C,-1.1725166976,2.6251893222,-1.3167870748\C, 3.4973352103,-0.4986472727,1.8238846092\C,4.8353939012,-1.0196972191,1 .3166947821\C,3.2537678719,-0.8159469063,3.2840456617\H,-1.8947833859, 1.3778404754,1.4544193936\H,-1.247830403,3.0421796398,1.571194421\H,1. 6442889706,-0.3549476122,-0.7280581999\H,3.5821984883,0.981093302,-0.4 168327721\H,2.8889877016,3.2284108661,0.68571007\H,2.1386581501,2.7294 669078,-0.8431984654\H,0.1355958864,4.1041468937,-2.1828399342\H,-0.17 44584895,4.3443679392,-0.453518132\H,-1.4349991662,4.7333354528,-1.645 4248139\H,-1.0823772141,2.1597597435,-3.4087914532\H,-2.5996219244,2.9 120525407,-2.8880407523\H,-2.2905550679,1.2133053664,-2.5080108545\H,4 .8578338124,-2.1092457925,1.3842716609\H,5.650089919,-0.6126720688,1.9 191723171\H,4.9879750322,-0.7365376629,0.273223345\H,3.3029583068,-1.8 953111216,3.4415828102\H,2.265164332,-0.452562536,3.5611943996\H,4.016 2910299,-0.3378814879,3.9027931236\O,0.3681569204,0.2541443038,2.26774 83762\C,-1.879265756,-1.1174306353,-0.5382137637\H,-1.8033452113,-0.21 72291123,-1.1341972141\C,-0.909182395,-2.0756859429,-0.6894261283\C,0. 4762661702,0.3456233043,0.9456431261\O,-0.5002092048,-0.6943302027,0.9 723845058\H,-0.955750271,-2.9653807151,-0.070795333\C,-3.1053066651,-1 .2475880093,0.2495198999\C,-3.9762091692,-0.1532379831,0.3006067936\C, -3.4426524548,-2.4120794255,0.949749154\C,-5.1509124425,-0.2172414956, 1.0377300799\H,-3.7122085371,0.7584644227,-0.2254104534\C,-4.616099276 ,-2.4731491375,1.6858423867\H,-2.7962891251,-3.2809945814,0.919056568\ C,-5.4736750818,-1.3769982394,1.7330148633\H,-5.8136550506,0.639694701 6,1.0703000033\H,-4.8661098205,-3.3808283275,2.2226403602\H,-6.3907807 86,-1.4299758603,2.3082834772\C,0.1685978726,-2.0538327483,-1.66860026 28\C,1.2379958106,-2.9422240297,-1.5010781584\C,0.1961105977,-1.157128 016,-2.7454355308\C,2.3256325603,-2.9098417398,-2.3609326084\H,1.22332 37782,-3.640914401,-0.6721785994\C,1.282670091,-1.1282642501,-3.604751 5277\H,-0.6282450222,-0.4762446474,-2.9116773198\C,2.353829859,-1.9971 995297,-3.4100270062\H,3.1535713391,-3.5922004096,-2.2099889726\H,1.29 55637597,-0.4271221808,-4.4308400612\H,3.2040881545,-1.9678851152,-4.0 8142127\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1627018\RMSD=4.22 4e-09\RMSF=4.229e-06\Dipole=-0.0453983,-0.4211256,-2.9601867\Quadrupol e=6.8254833,1.5454796,-8.3709629,-1.6695247,-9.3152104,-8.5931023\PG=C 01 [X(C26H30O7)]\\@ Writing a WFN file to "a.wfn" STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 2 days 0 hours 0 minutes 17.9 seconds. File lengths (MBytes): RWF= 3465 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 17:22:57 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 -1.370081627871 2.171308336035 0.923994720067 O -2.098683534430 2.492738423336 -0.253227846035 C 0.000436648037 1.708198731653 0.416495625034 O -0.138320324761 1.691037001108 -0.979455415650 C 1.815472964538 -0.040696138788 0.300074183850 O 2.457477534527 -1.070743008518 1.012367228201 C 2.822271364491 1.109374633559 0.364807169649 O 3.398578129241 0.906018489096 1.643525987332 C 2.229043680246 2.496268345936 0.221899326349 O 0.965422124146 2.645425524601 0.853003176143 C -0.623720804707 4.045509257303 -1.400190082157 C -1.826120851829 2.194303188296 -2.611039429291 C -1.172516697579 2.625189322224 -1.316787074781 C 3.497335210344 -0.498647272718 1.823884609200 C 4.835393901237 -1.019697219067 1.316694782113 C 3.253767871905 -0.815946906260 3.284045661705 H -1.894783385863 1.377840475449 1.454419393626 H -1.247830403002 3.042179639845 1.571194420993 H 1.644288970562 -0.354947612199 -0.728058199884 H 3.582198488337 0.981093301976 -0.416832772087 H 2.888987701648 3.228410866087 0.685710070011 H 2.138658150147 2.729466907810 -0.843198465386 H 0.135595886377 4.104146893732 -2.182839934232 H -0.174458489546 4.344367939221 -0.453518131972 H -1.434999166213 4.733335452780 -1.645424813912 H -1.082377214102 2.159759743498 -3.408791453222 H -2.599621924430 2.912052540697 -2.888040752305 H -2.290555067903 1.213305366384 -2.508010854486 H 4.857833812359 -2.109245792469 1.384271660905 H 5.650089918952 -0.612672068785 1.919172317052 H 4.987975032206 -0.736537662871 0.273223344952 H 3.302958306780 -1.895311121575 3.441582810246 H 2.265164332019 -0.452562535951 3.561194399615 H 4.016291029897 -0.337881487921 3.902793123613 O 0.368156920416 0.254144303792 2.267748376229 C -1.879265756030 -1.117430635321 -0.538213763729 H -1.803345211302 -0.217229112338 -1.134197214073 C -0.909182395024 -2.075685942904 -0.689426128255 C 0.476266170221 0.345623304274 0.945643126095 O -0.500209204766 -0.694330202695 0.972384505797 H -0.955750270996 -2.965380715142 -0.070795333030 C -3.105306665111 -1.247588009345 0.249519899904 C -3.976209169217 -0.153237983125 0.300606793576 C -3.442652454808 -2.412079425473 0.949749154020 C -5.150912442539 -0.217241495553 1.037730079883 H -3.712208537053 0.758464422654 -0.225410453404 C -4.616099276015 -2.473149137514 1.685842386730 H -2.796289125105 -3.280994581423 0.919056568000 C -5.473675081776 -1.376998239448 1.733014863348 H -5.813655050604 0.639694701643 1.070300003306 H -4.866109820456 -3.380828327535 2.222640360239 H -6.390780786034 -1.429975860324 2.308283477226 C 0.168597872576 -2.053832748341 -1.668600262780 C 1.237995810552 -2.942224029742 -1.501078158356 C 0.196110597733 -1.157128015971 -2.745435530840 C 2.325632560302 -2.909841739771 -2.360932608378 H 1.223323778173 -3.640914401024 -0.672178599398 C 1.282670090989 -1.128264250085 -3.604751527666 H -0.628245022167 -0.476244647436 -2.911677319788 C 2.353829859000 -1.997199529694 -3.410027006161 H 3.153571339109 -3.592200409634 -2.209988972553 H 1.295563759725 -0.427122180769 -4.430840061171 H 3.204088154453 -1.967885115218 -4.081421270011 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 1.375845 2.165466 -0.923011 2 8 0 2.102704 2.487111 0.255230 3 6 0 0.003456 1.705598 -0.417624 4 8 0 0.139403 1.690048 0.978622 5 6 0 -1.815078 -0.039745 -0.302481 6 8 0 -2.457591 -1.069544 -1.014675 7 6 0 -2.819592 1.112117 -0.370756 8 8 0 -3.393733 0.908125 -1.650347 9 6 0 -2.224055 2.498091 -0.228520 10 8 0 -0.958904 2.644041 -0.857305 11 6 0 0.628371 4.044170 1.397176 12 6 0 1.824894 2.192345 2.612890 13 6 0 1.174673 2.622717 1.316764 14 6 0 -3.494760 -0.496594 -1.829025 15 6 0 -4.834797 -1.014463 -1.323806 16 6 0 -3.248882 -0.816304 -3.288273 17 1 0 1.900115 1.370309 -1.451329 18 1 0 1.256511 3.035696 -1.571616 19 1 0 -1.646528 -0.352938 0.726409 20 1 0 -3.581311 0.986304 0.409539 21 1 0 -2.881704 3.230843 -0.694622 22 1 0 -2.135353 2.732547 0.836443 23 1 0 -0.132390 4.105275 2.178233 24 1 0 0.181552 4.342599 0.449213 25 1 0 1.440445 4.730808 1.643107 26 1 0 1.079501 2.160260 3.409205 27 1 0 2.599184 2.909018 2.890472 28 1 0 2.287696 1.210344 2.512098 29 1 0 -4.859141 -2.104057 -1.389971 30 1 0 -5.647530 -0.606724 -1.928448 31 1 0 -4.988924 -0.729621 -0.281019 32 1 0 -3.299779 -1.895785 -3.444465 33 1 0 -2.259051 -0.455139 -3.563938 34 1 0 -4.009277 -0.337644 -3.909176 35 8 0 -0.363301 0.249754 -2.267661 36 6 0 1.875965 -1.122257 0.544602 37 1 0 1.800544 -0.221117 1.139229 38 6 0 0.903791 -2.078494 0.695162 39 6 0 -0.473869 0.343206 -0.945897 40 8 0 0.500710 -0.698605 -0.969304 41 1 0 0.949925 -2.969103 0.077814 42 6 0 3.103325 -1.255760 -0.240514 43 6 0 3.976373 -0.163109 -0.291329 44 6 0 3.439883 -2.421817 -0.938513 45 6 0 5.152419 -0.230295 -1.026025 46 1 0 3.713033 0.749789 0.232943 47 6 0 4.614675 -2.486065 -1.672186 48 1 0 2.791835 -3.289481 -0.907947 49 6 0 5.474393 -1.391583 -1.719115 50 1 0 5.816827 0.625357 -1.058419 51 1 0 4.864054 -3.394929 -2.207272 52 1 0 6.392540 -1.447045 -2.292484 53 6 0 -0.175892 -2.053315 1.672157 54 6 0 -1.246615 -2.939931 1.503693 55 6 0 -0.203869 -1.155119 2.747737 56 6 0 -2.335897 -2.904364 2.361335 57 1 0 -1.231601 -3.639757 0.675758 58 6 0 -1.292079 -1.123073 3.604847 59 1 0 0.621427 -0.475555 2.914710 60 6 0 -2.364474 -1.990266 3.409151 61 1 0 -3.164810 -3.585376 2.209655 62 1 0 -1.305304 -0.420802 4.429971 63 1 0 -3.216009 -1.958463 4.078811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1741698 0.1144174 0.1067533 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 3842.5014851489 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 = 3842.4361716918 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= 44006700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3806. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3829 453. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3806. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2441 1137. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.16270178 A.U. after 1 cycles NFock= 1 Conv=0.32D-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 0.14784336D+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. 190 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= 7.94D-01 9.54D-02. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 8.71D-03 9.01D-03. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 7.37D-05 8.10D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 5.20D-07 6.41D-05. 181 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 3.45D-09 4.18D-06. 62 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 2.21D-11 2.65D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 1.28D-13 2.11D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 8.48D-16 2.43D-09. 1 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 2.04D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 1385 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 -- -19.31571 -19.27522 -19.26634 -19.26484 -19.25830 Alpha occ. eigenvalues -- -19.25419 -19.24852 -10.40206 -10.39954 -10.39107 Alpha occ. eigenvalues -- -10.39081 -10.34556 -10.34028 -10.33858 -10.33676 Alpha occ. eigenvalues -- -10.33642 -10.33542 -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 -10.28136 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 -- -0.98453 -0.97679 -0.92509 -0.92134 -0.91528 Alpha occ. eigenvalues -- -0.87954 -0.86346 -0.85950 -0.85331 -0.83783 Alpha occ. eigenvalues -- -0.82920 -0.80730 -0.79915 -0.79382 -0.75331 Alpha occ. eigenvalues -- -0.74218 -0.73038 -0.71855 -0.71581 -0.69887 Alpha occ. eigenvalues -- -0.69066 -0.67901 -0.66548 -0.66524 -0.63051 Alpha occ. eigenvalues -- -0.62477 -0.62298 -0.61679 -0.60991 -0.58996 Alpha occ. eigenvalues -- -0.58712 -0.57637 -0.57091 -0.56880 -0.55783 Alpha occ. eigenvalues -- -0.55605 -0.55170 -0.54714 -0.54034 -0.53939 Alpha occ. eigenvalues -- -0.53631 -0.53195 -0.52103 -0.51905 -0.51688 Alpha occ. eigenvalues -- -0.51451 -0.50389 -0.50317 -0.48878 -0.48687 Alpha occ. eigenvalues -- -0.48374 -0.48207 -0.48049 -0.47648 -0.47546 Alpha occ. eigenvalues -- -0.47532 -0.46290 -0.45965 -0.45607 -0.45116 Alpha occ. eigenvalues -- -0.44835 -0.44759 -0.44166 -0.43914 -0.43752 Alpha occ. eigenvalues -- -0.43472 -0.42874 -0.42797 -0.41715 -0.41508 Alpha occ. eigenvalues -- -0.39221 -0.38280 -0.37275 -0.36913 -0.35691 Alpha occ. eigenvalues -- -0.35152 -0.34784 -0.34383 -0.34330 -0.32877 Alpha occ. eigenvalues -- -0.29261 Alpha virt. eigenvalues -- -0.05383 -0.00696 0.04708 0.04987 0.06770 Alpha virt. eigenvalues -- 0.10672 0.11778 0.12082 0.12778 0.13517 Alpha virt. eigenvalues -- 0.13985 0.14320 0.15015 0.15864 0.16153 Alpha virt. eigenvalues -- 0.16541 0.16647 0.16898 0.17241 0.17564 Alpha virt. eigenvalues -- 0.18075 0.18269 0.18896 0.19206 0.19562 Alpha virt. eigenvalues -- 0.20180 0.20688 0.20806 0.21033 0.21274 Alpha virt. eigenvalues -- 0.21782 0.22023 0.22312 0.22702 0.22876 Alpha virt. eigenvalues -- 0.23185 0.23745 0.23920 0.24262 0.24547 Alpha virt. eigenvalues -- 0.25457 0.25846 0.26324 0.26476 0.27586 Alpha virt. eigenvalues -- 0.28489 0.28837 0.29596 0.30336 0.30784 Alpha virt. eigenvalues -- 0.31132 0.31294 0.31688 0.31820 0.32257 Alpha virt. eigenvalues -- 0.33436 0.34313 0.34555 0.34960 0.35290 Alpha virt. eigenvalues -- 0.36098 0.36104 0.36545 0.36907 0.37573 Alpha virt. eigenvalues -- 0.37832 0.38035 0.38640 0.38985 0.39290 Alpha virt. eigenvalues -- 0.39767 0.40489 0.40693 0.41900 0.42723 Alpha virt. eigenvalues -- 0.43313 0.44267 0.44904 0.45086 0.45863 Alpha virt. eigenvalues -- 0.46386 0.46902 0.47278 0.47892 0.48125 Alpha virt. eigenvalues -- 0.48434 0.48540 0.48902 0.49413 0.49780 Alpha virt. eigenvalues -- 0.50330 0.50443 0.50888 0.51133 0.51385 Alpha virt. eigenvalues -- 0.51652 0.52099 0.52312 0.52511 0.52959 Alpha virt. eigenvalues -- 0.53462 0.54213 0.54602 0.54710 0.54795 Alpha virt. eigenvalues -- 0.55489 0.55865 0.56542 0.56665 0.56848 Alpha virt. eigenvalues -- 0.57909 0.58469 0.58702 0.59316 0.59521 Alpha virt. eigenvalues -- 0.60001 0.60459 0.60882 0.61581 0.62160 Alpha virt. eigenvalues -- 0.62311 0.62695 0.63711 0.63892 0.64340 Alpha virt. eigenvalues -- 0.65081 0.65727 0.65931 0.66155 0.66434 Alpha virt. eigenvalues -- 0.67023 0.67202 0.67349 0.67518 0.67826 Alpha virt. eigenvalues -- 0.68066 0.68464 0.68612 0.69003 0.69242 Alpha virt. eigenvalues -- 0.69452 0.69886 0.70185 0.70396 0.70552 Alpha virt. eigenvalues -- 0.71242 0.71482 0.71811 0.72196 0.72501 Alpha virt. eigenvalues -- 0.72783 0.73668 0.74024 0.74739 0.75468 Alpha virt. eigenvalues -- 0.75930 0.76108 0.76917 0.77725 0.77934 Alpha virt. eigenvalues -- 0.78531 0.80020 0.80259 0.80799 0.81160 Alpha virt. eigenvalues -- 0.81686 0.82125 0.82637 0.83170 0.83276 Alpha virt. eigenvalues -- 0.84065 0.84878 0.85874 0.86433 0.86971 Alpha virt. eigenvalues -- 0.88190 0.88692 0.89224 0.89631 0.90312 Alpha virt. eigenvalues -- 0.91473 0.92377 0.92915 0.93097 0.94191 Alpha virt. eigenvalues -- 0.94303 0.94692 0.95646 0.96197 0.96997 Alpha virt. eigenvalues -- 0.97722 0.98520 0.98775 0.99314 0.99833 Alpha virt. eigenvalues -- 1.00833 1.00916 1.02039 1.02270 1.03671 Alpha virt. eigenvalues -- 1.04037 1.04978 1.05651 1.06986 1.07495 Alpha virt. eigenvalues -- 1.07898 1.09164 1.09555 1.10190 1.10539 Alpha virt. eigenvalues -- 1.11245 1.11743 1.12452 1.13621 1.13948 Alpha virt. eigenvalues -- 1.14580 1.15221 1.15889 1.16281 1.17110 Alpha virt. eigenvalues -- 1.17536 1.18227 1.19019 1.19111 1.19611 Alpha virt. eigenvalues -- 1.19859 1.21166 1.21781 1.22165 1.22938 Alpha virt. eigenvalues -- 1.23420 1.24646 1.25074 1.26262 1.26975 Alpha virt. eigenvalues -- 1.27771 1.28391 1.29861 1.31262 1.32309 Alpha virt. eigenvalues -- 1.33071 1.33689 1.33756 1.35195 1.36658 Alpha virt. eigenvalues -- 1.37774 1.38235 1.38846 1.41098 1.42300 Alpha virt. eigenvalues -- 1.43381 1.43891 1.45597 1.46000 1.47600 Alpha virt. eigenvalues -- 1.47875 1.48447 1.49190 1.49562 1.50765 Alpha virt. eigenvalues -- 1.51717 1.52393 1.52655 1.53086 1.53360 Alpha virt. eigenvalues -- 1.53998 1.54374 1.54590 1.54684 1.54940 Alpha virt. eigenvalues -- 1.55786 1.56065 1.56650 1.57065 1.57349 Alpha virt. eigenvalues -- 1.58434 1.58842 1.59401 1.60163 1.60559 Alpha virt. eigenvalues -- 1.60688 1.61360 1.61925 1.62884 1.63001 Alpha virt. eigenvalues -- 1.63398 1.63849 1.63949 1.64481 1.64869 Alpha virt. eigenvalues -- 1.65168 1.65529 1.65931 1.66661 1.67348 Alpha virt. eigenvalues -- 1.67582 1.67953 1.68600 1.69353 1.69527 Alpha virt. eigenvalues -- 1.69900 1.70260 1.70463 1.71241 1.71326 Alpha virt. eigenvalues -- 1.71978 1.72984 1.73299 1.73553 1.74131 Alpha virt. eigenvalues -- 1.75022 1.75790 1.76235 1.76446 1.77347 Alpha virt. eigenvalues -- 1.77501 1.77956 1.78432 1.79268 1.79667 Alpha virt. eigenvalues -- 1.80844 1.81151 1.81992 1.82439 1.82951 Alpha virt. eigenvalues -- 1.83555 1.83973 1.84339 1.85141 1.85534 Alpha virt. eigenvalues -- 1.86429 1.86523 1.87294 1.87609 1.88086 Alpha virt. eigenvalues -- 1.88315 1.89257 1.90337 1.90952 1.91592 Alpha virt. eigenvalues -- 1.92399 1.93583 1.94004 1.94537 1.94960 Alpha virt. eigenvalues -- 1.95268 1.95971 1.97209 1.97358 1.98103 Alpha virt. eigenvalues -- 1.98209 1.98762 1.99134 1.99240 1.99715 Alpha virt. eigenvalues -- 1.99941 2.00351 2.00660 2.00945 2.01096 Alpha virt. eigenvalues -- 2.01136 2.01669 2.01933 2.02742 2.03368 Alpha virt. eigenvalues -- 2.03807 2.04252 2.05307 2.06396 2.06631 Alpha virt. eigenvalues -- 2.07314 2.08841 2.09492 2.09728 2.09925 Alpha virt. eigenvalues -- 2.11323 2.12982 2.13920 2.15418 2.16250 Alpha virt. eigenvalues -- 2.16497 2.17338 2.18382 2.19627 2.20328 Alpha virt. eigenvalues -- 2.21985 2.22527 2.23275 2.24000 2.24844 Alpha virt. eigenvalues -- 2.25496 2.26456 2.27136 2.28357 2.28852 Alpha virt. eigenvalues -- 2.29597 2.30770 2.33564 2.33814 2.34328 Alpha virt. eigenvalues -- 2.35838 2.37227 2.37970 2.38171 2.38780 Alpha virt. eigenvalues -- 2.39357 2.40199 2.40641 2.41466 2.41820 Alpha virt. eigenvalues -- 2.42449 2.42810 2.43352 2.44309 2.45434 Alpha virt. eigenvalues -- 2.45723 2.46538 2.46902 2.47682 2.49082 Alpha virt. eigenvalues -- 2.50018 2.50517 2.51568 2.51830 2.53141 Alpha virt. eigenvalues -- 2.53509 2.54211 2.56190 2.56628 2.57574 Alpha virt. eigenvalues -- 2.57892 2.59998 2.60784 2.61508 2.61976 Alpha virt. eigenvalues -- 2.62378 2.63519 2.63620 2.64696 2.64741 Alpha virt. eigenvalues -- 2.65267 2.65516 2.66918 2.67609 2.67895 Alpha virt. eigenvalues -- 2.67969 2.68835 2.69279 2.69943 2.70279 Alpha virt. eigenvalues -- 2.70518 2.70613 2.71538 2.72349 2.72551 Alpha virt. eigenvalues -- 2.72584 2.73717 2.74031 2.74505 2.75163 Alpha virt. eigenvalues -- 2.75765 2.75883 2.76725 2.77549 2.77858 Alpha virt. eigenvalues -- 2.79036 2.80712 2.81349 2.81807 2.82371 Alpha virt. eigenvalues -- 2.84220 2.85195 2.85744 2.86367 2.86482 Alpha virt. eigenvalues -- 2.87184 2.87954 2.89410 2.89998 2.91360 Alpha virt. eigenvalues -- 2.91694 2.91995 2.92684 2.93164 2.93579 Alpha virt. eigenvalues -- 2.94518 2.95353 2.95981 2.96279 2.96534 Alpha virt. eigenvalues -- 2.97387 2.98182 2.98787 3.00100 3.00360 Alpha virt. eigenvalues -- 3.00572 3.01097 3.01667 3.03633 3.04456 Alpha virt. eigenvalues -- 3.06227 3.06460 3.07323 3.08541 3.09003 Alpha virt. eigenvalues -- 3.09834 3.11838 3.12407 3.13080 3.15119 Alpha virt. eigenvalues -- 3.16173 3.17160 3.17294 3.18487 3.18837 Alpha virt. eigenvalues -- 3.19832 3.20528 3.21056 3.21635 3.23348 Alpha virt. eigenvalues -- 3.25086 3.26181 3.27636 3.28094 3.28918 Alpha virt. eigenvalues -- 3.29915 3.30802 3.31446 3.33104 3.33571 Alpha virt. eigenvalues -- 3.34797 3.36435 3.36691 3.38227 3.39451 Alpha virt. eigenvalues -- 3.40939 3.42727 3.44162 3.44841 3.46213 Alpha virt. eigenvalues -- 3.46713 3.46819 3.48191 3.49936 3.51402 Alpha virt. eigenvalues -- 3.52980 3.55065 3.57063 3.59383 3.60190 Alpha virt. eigenvalues -- 3.61708 3.62440 3.63437 3.64336 3.70305 Alpha virt. eigenvalues -- 3.73687 3.76163 3.77768 3.80831 3.87537 Alpha virt. eigenvalues -- 3.87749 3.88459 3.89122 3.90227 3.91724 Alpha virt. eigenvalues -- 3.92727 3.92953 3.94858 3.95708 3.99861 Alpha virt. eigenvalues -- 4.01632 4.05036 4.06136 4.07847 4.09255 Alpha virt. eigenvalues -- 4.10963 4.11752 4.12478 4.13471 4.14391 Alpha virt. eigenvalues -- 4.20408 4.22233 4.22947 4.23558 4.23838 Alpha virt. eigenvalues -- 4.24521 4.26346 4.28063 4.28626 4.31616 Alpha virt. eigenvalues -- 4.34073 4.37896 4.38705 4.43823 4.44078 Alpha virt. eigenvalues -- 4.45663 4.68242 4.92957 4.94001 5.03840 Alpha virt. eigenvalues -- 5.12664 5.16000 5.17634 5.18927 5.19847 Alpha virt. eigenvalues -- 5.23733 5.26030 5.28437 5.35113 5.42601 Alpha virt. eigenvalues -- 5.43635 5.45580 5.51044 5.55711 5.65682 Alpha virt. eigenvalues -- 5.69769 5.79067 5.86834 5.94302 5.97389 Alpha virt. eigenvalues -- 23.64565 23.73631 23.76380 23.80328 23.81163 Alpha virt. eigenvalues -- 23.85377 23.96095 23.97727 24.00455 24.01191 Alpha virt. eigenvalues -- 24.03443 24.04573 24.05213 24.06034 24.06588 Alpha virt. eigenvalues -- 24.06748 24.08295 24.08521 24.08844 24.19061 Alpha virt. eigenvalues -- 24.19690 24.23202 24.23651 24.24689 24.32335 Alpha virt. eigenvalues -- 24.32731 49.98904 50.06272 50.07787 50.07916 Alpha virt. eigenvalues -- 50.11716 50.13466 50.15156 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.053597 2 O -0.383165 3 C 0.065363 4 O -0.364917 5 C 0.011210 6 O -0.388323 7 C -0.036454 8 O -0.381674 9 C 0.016546 10 O -0.376129 11 C -0.248581 12 C -0.289730 13 C 0.116817 14 C 0.147505 15 C -0.243652 16 C -0.266257 17 H 0.151564 18 H 0.147791 19 H 0.187973 20 H 0.149063 21 H 0.144832 22 H 0.146585 23 H 0.135347 24 H 0.134099 25 H 0.133357 26 H 0.148497 27 H 0.144659 28 H 0.136427 29 H 0.127565 30 H 0.124889 31 H 0.119533 32 H 0.121494 33 H 0.128461 34 H 0.123071 35 O -0.393499 36 C -0.165108 37 H 0.155757 38 C 0.021416 39 C 0.435891 40 O -0.303114 41 H 0.154090 42 C 0.013526 43 C -0.122902 44 C -0.092858 45 C -0.131029 46 H 0.148331 47 C -0.123733 48 H 0.130228 49 C -0.106348 50 H 0.131431 51 H 0.132894 52 H 0.134133 53 C -0.117432 54 C -0.077812 55 C -0.097260 56 C -0.111752 57 H 0.128205 58 C -0.117646 59 H 0.137378 60 C -0.108680 61 H 0.135879 62 H 0.135016 63 H 0.137636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352952 2 O -0.383165 3 C 0.065363 4 O -0.364917 5 C 0.199183 6 O -0.388323 7 C 0.112609 8 O -0.381674 9 C 0.307962 10 O -0.376129 11 C 0.154222 12 C 0.139853 13 C 0.116817 14 C 0.147505 15 C 0.128335 16 C 0.106769 35 O -0.393499 36 C -0.009351 38 C 0.175506 39 C 0.435891 40 O -0.303114 42 C 0.013526 43 C 0.025429 44 C 0.037370 45 C 0.000403 47 C 0.009160 49 C 0.027785 53 C -0.117432 54 C 0.050394 55 C 0.040118 56 C 0.024127 58 C 0.017370 60 C 0.028956 APT charges: 1 1 C 0.450921 2 O -0.990789 3 C 0.922232 4 O -1.079105 5 C 0.449565 6 O -1.043091 7 C 0.542863 8 O -1.047163 9 C 0.608997 10 O -1.050978 11 C -0.112601 12 C -0.054191 13 C 1.243104 14 C 1.261143 15 C -0.069031 16 C -0.080869 17 H 0.030129 18 H -0.028563 19 H 0.010472 20 H -0.093081 21 H -0.012183 22 H -0.023258 23 H 0.003430 24 H 0.043633 25 H 0.000141 26 H 0.017649 27 H 0.011676 28 H 0.001064 29 H -0.000621 30 H -0.013446 31 H -0.004108 32 H -0.003743 33 H 0.070368 34 H -0.010676 35 O -1.460203 36 C -0.005978 37 H 0.092291 38 C 0.155457 39 C 0.682873 40 O 0.675060 41 H 0.051890 42 C -0.025049 43 C -0.093035 44 C -0.038662 45 C -0.058662 46 H 0.129085 47 C -0.094458 48 H 0.061916 49 C -0.047801 50 H 0.038834 51 H 0.039734 52 H 0.043016 53 C -0.125604 54 C -0.010805 55 C -0.040207 56 C -0.087103 57 H 0.067297 58 C -0.105908 59 H 0.076821 60 C -0.013212 61 H 0.046033 62 H 0.048126 63 H 0.048364 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.452486 2 O -0.990789 3 C 0.922232 4 O -1.079105 5 C 0.460038 6 O -1.043091 7 C 0.449782 8 O -1.047163 9 C 0.573556 10 O -1.050978 11 C -0.065398 12 C -0.023801 13 C 1.243104 14 C 1.261143 15 C -0.087206 16 C -0.024921 35 O -1.460203 36 C 0.086313 38 C 0.207347 39 C 0.682873 40 O 0.675060 42 C -0.025049 43 C 0.036050 44 C 0.023254 45 C -0.019828 47 C -0.054723 49 C -0.004785 53 C -0.125604 54 C 0.056491 55 C 0.036614 56 C -0.041070 58 C -0.057782 60 C 0.035152 Electronic spatial extent (au): = 12288.3416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0984 Y= -1.0605 Z= 7.5257 Tot= 7.6007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.7258 YY= -177.8629 ZZ= -191.3042 XY= 2.1926 XZ= -12.4698 YZ= 11.5679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2385 YY= 2.1014 ZZ= -11.3399 XY= 2.1926 XZ= -12.4698 YZ= 11.5679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5115 YYY= 9.1687 ZZZ= 44.2004 XYY= -7.0374 XXY= -18.7394 XXZ= -28.8372 XZZ= -15.5704 YZZ= 18.7218 YYZ= -3.7357 XYZ= 20.8870 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7828.9224 YYYY= -4190.1966 ZZZZ= -3576.5141 XXXY= 67.1112 XXXZ= -289.7102 YYYX= -1.5446 YYYZ= 155.1994 ZZZX= -37.3094 ZZZY= 105.5203 XXYY= -2014.9853 XXZZ= -1838.7179 YYZZ= -1334.2262 XXYZ= 107.9027 YYXZ= -69.1869 ZZXY= 63.1554 N-N= 3.842436171692D+03 E-N=-1.127254620047D+04 KE= 1.529553091360D+03 Exact polarizability: 512.693 13.564 408.719 -47.706 -6.387 433.525 Approx polarizability: 386.908 8.323 346.309 -16.385 -9.567 377.252 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 --- -473.9744 -0.0005 -0.0002 0.0007 2.9850 5.5237 Low frequencies --- 8.7820 30.1006 38.1532 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 200.6866118 189.5524891 201.0701782 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 -- -473.9742 30.0793 38.1370 Red. masses -- 13.5115 5.1803 3.9906 Frc consts -- 1.7884 0.0028 0.0034 IR Inten -- 1902.3231 0.1648 0.8239 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 0.06 -0.03 2 8 0.01 0.00 0.00 0.03 0.02 -0.10 -0.03 0.06 -0.05 3 6 0.01 -0.04 -0.03 0.02 0.01 -0.05 -0.03 0.02 0.01 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 -0.03 0.03 0.08 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 -0.03 0.02 0.07 -0.03 0.01 0.04 9 6 0.02 -0.01 -0.01 0.03 0.04 -0.02 -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 0.05 0.04 -0.09 -0.02 -0.01 0.05 12 6 0.00 0.00 0.00 0.06 0.04 -0.09 0.08 -0.01 -0.04 13 6 -0.01 -0.01 0.00 0.04 0.03 -0.08 0.01 0.01 -0.01 14 6 0.00 -0.01 0.00 -0.06 0.02 0.10 -0.01 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 -0.02 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 0.07 -0.01 19 1 0.03 0.00 -0.03 0.03 0.05 0.04 0.00 -0.06 -0.03 20 1 0.05 -0.03 0.01 0.04 0.08 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 0.16 22 1 0.00 -0.01 0.00 0.06 0.08 -0.03 -0.02 -0.09 0.11 23 1 0.00 0.00 0.00 0.06 0.05 -0.09 0.01 -0.05 0.08 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 0.11 -0.04 -0.01 27 1 0.00 0.00 0.00 0.09 0.02 -0.12 0.07 0.00 -0.06 28 1 0.01 0.00 0.01 0.02 0.02 -0.08 0.09 0.00 -0.09 29 1 -0.01 0.00 0.00 -0.06 0.05 0.20 0.02 -0.02 -0.10 30 1 -0.01 0.00 0.00 -0.06 0.05 0.19 0.00 -0.01 -0.03 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 -0.02 0.13 0.01 0.10 -0.09 33 1 0.01 0.01 0.06 -0.12 -0.04 0.06 -0.01 0.11 -0.03 34 1 0.01 0.01 0.00 -0.13 -0.02 0.12 -0.01 0.11 -0.02 35 8 -0.18 0.20 -0.08 -0.05 -0.02 -0.01 -0.01 0.04 -0.01 36 6 -0.12 0.20 -0.26 -0.02 -0.01 0.00 0.01 0.01 -0.02 37 1 -0.06 0.12 -0.13 -0.05 -0.02 0.01 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 -0.02 -0.01 -0.02 0.01 0.04 -0.02 41 1 -0.13 0.08 -0.14 0.01 -0.01 -0.07 -0.01 0.01 -0.03 42 6 0.00 0.02 -0.02 0.01 0.02 0.04 0.02 -0.02 0.00 43 6 0.01 0.02 0.00 -0.01 0.03 0.07 -0.05 0.03 -0.15 44 6 -0.02 0.00 0.01 0.06 0.02 0.06 0.10 -0.10 0.18 45 6 0.00 0.00 0.01 0.03 0.05 0.12 -0.04 -0.01 -0.13 46 1 0.00 0.03 -0.02 -0.05 0.03 0.04 -0.10 0.08 -0.27 47 6 -0.01 -0.01 0.02 0.10 0.03 0.12 0.11 -0.14 0.20 48 1 -0.03 0.01 -0.01 0.08 0.01 0.04 0.16 -0.14 0.31 49 6 -0.01 0.00 0.01 0.08 0.04 0.15 0.04 -0.09 0.05 50 1 0.01 0.00 0.00 0.02 0.06 0.15 -0.09 0.03 -0.24 51 1 -0.01 -0.01 0.02 0.14 0.03 0.14 0.18 -0.20 0.34 52 1 -0.02 -0.01 0.00 0.11 0.05 0.20 0.05 -0.12 0.07 53 6 -0.02 0.01 -0.02 -0.02 -0.06 -0.06 0.01 0.01 -0.02 54 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.12 0.01 0.00 -0.01 55 6 0.01 0.02 -0.02 -0.03 -0.11 -0.02 0.00 0.02 -0.03 56 6 0.00 -0.01 0.00 -0.04 -0.08 -0.13 0.02 -0.01 0.00 57 1 -0.02 -0.01 -0.01 -0.02 0.00 -0.15 0.02 -0.01 0.00 58 6 0.02 0.00 0.00 -0.04 -0.15 -0.03 0.01 0.02 -0.02 59 1 -0.01 0.04 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.04 60 6 0.02 0.00 -0.01 -0.04 -0.13 -0.08 0.02 0.00 -0.01 61 1 0.00 0.00 0.01 -0.04 -0.06 -0.17 0.02 -0.02 0.01 62 1 0.02 -0.01 0.00 -0.04 -0.19 0.01 0.00 0.03 -0.03 63 1 0.02 0.01 -0.01 -0.05 -0.16 -0.09 0.02 0.00 0.00 4 5 6 A A A Frequencies -- 46.6995 49.4264 51.6759 Red. masses -- 4.5813 4.5712 4.7751 Frc consts -- 0.0059 0.0066 0.0075 IR Inten -- 0.1854 1.2699 0.7364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.03 0.06 0.01 0.02 0.00 -0.01 2 8 -0.01 -0.02 0.05 0.01 0.05 0.03 0.04 0.03 -0.03 3 6 -0.01 -0.01 0.02 0.02 0.06 -0.01 0.03 -0.01 0.03 4 8 -0.02 -0.02 0.02 -0.01 0.08 -0.01 0.06 0.01 0.02 5 6 0.02 -0.01 0.02 0.04 0.05 0.01 0.03 -0.02 0.04 6 8 0.02 -0.03 0.04 0.06 0.01 0.04 0.04 -0.02 0.04 7 6 0.00 -0.03 0.02 0.02 0.03 -0.05 0.03 -0.03 0.04 8 8 -0.02 -0.05 0.03 0.05 -0.02 -0.05 0.03 -0.03 0.04 9 6 -0.01 -0.02 0.00 0.00 0.04 -0.08 0.03 -0.03 0.05 10 8 -0.01 -0.01 0.01 0.02 0.04 -0.05 0.02 -0.02 0.04 11 6 -0.02 -0.03 0.05 0.00 0.07 -0.01 0.05 0.02 -0.01 12 6 -0.04 -0.05 0.05 -0.04 0.06 0.02 0.10 0.04 -0.02 13 6 -0.03 -0.03 0.04 -0.01 0.07 0.01 0.06 0.02 -0.01 14 6 0.00 -0.06 0.06 0.07 -0.03 0.00 0.04 -0.03 0.04 15 6 0.02 -0.07 0.10 0.07 -0.03 0.00 0.04 -0.04 0.03 16 6 -0.03 -0.08 0.06 0.09 -0.09 0.02 0.05 -0.02 0.04 17 1 0.00 0.02 0.02 0.03 0.06 0.02 0.02 -0.01 0.00 18 1 0.00 0.02 0.06 0.03 0.06 0.02 0.00 -0.02 -0.02 19 1 0.03 0.01 0.03 0.04 0.09 0.03 0.03 -0.02 0.04 20 1 0.01 -0.03 0.03 0.01 0.05 -0.05 0.03 -0.03 0.04 21 1 -0.02 -0.03 -0.02 0.01 0.02 -0.12 0.02 -0.02 0.06 22 1 -0.03 0.00 0.00 -0.03 0.08 -0.09 0.04 -0.04 0.05 23 1 -0.03 -0.04 0.05 -0.01 0.09 -0.02 0.06 0.01 0.01 24 1 -0.02 -0.02 0.05 0.02 0.07 -0.02 0.03 0.01 0.00 25 1 -0.02 -0.03 0.06 0.01 0.07 -0.01 0.04 0.03 -0.02 26 1 -0.06 -0.08 0.03 -0.06 0.07 0.01 0.13 0.08 0.01 27 1 -0.06 -0.04 0.08 -0.04 0.05 0.04 0.13 0.03 -0.07 28 1 -0.02 -0.04 0.03 -0.06 0.05 0.03 0.07 0.03 -0.01 29 1 0.03 -0.07 0.12 0.08 -0.03 0.05 0.05 -0.04 0.03 30 1 0.00 -0.09 0.11 0.07 -0.06 -0.02 0.04 -0.04 0.03 31 1 0.04 -0.05 0.10 0.05 0.01 -0.01 0.04 -0.04 0.03 32 1 -0.02 -0.09 0.08 0.12 -0.10 0.07 0.05 -0.02 0.03 33 1 -0.04 -0.07 0.03 0.09 -0.08 0.02 0.04 -0.02 0.04 34 1 -0.05 -0.11 0.07 0.09 -0.14 -0.01 0.04 -0.03 0.03 35 8 -0.01 0.00 0.01 0.05 0.03 0.01 0.04 -0.03 0.04 36 6 0.03 -0.01 -0.02 -0.02 -0.02 0.05 0.01 -0.01 0.07 37 1 0.03 -0.01 -0.02 0.00 -0.04 0.08 0.01 -0.02 0.07 38 6 0.03 -0.01 -0.03 -0.04 -0.01 0.00 0.02 -0.02 0.07 39 6 0.00 -0.01 0.01 0.03 0.04 0.01 0.03 -0.02 0.04 40 8 0.02 0.00 0.00 0.03 0.04 0.03 0.04 -0.02 0.06 41 1 0.02 0.00 -0.03 -0.07 0.03 -0.05 0.04 -0.03 0.08 42 6 0.04 -0.01 -0.02 -0.03 -0.03 0.03 -0.01 0.00 0.04 43 6 0.02 0.00 -0.03 -0.08 0.00 -0.08 -0.05 0.03 -0.02 44 6 0.05 -0.02 0.00 -0.02 -0.05 0.08 -0.01 0.00 0.03 45 6 0.02 0.00 -0.03 -0.12 0.01 -0.15 -0.10 0.06 -0.11 46 1 0.02 0.00 -0.04 -0.08 0.02 -0.10 -0.04 0.02 -0.02 47 6 0.05 -0.01 0.00 -0.06 -0.05 0.02 -0.06 0.04 -0.05 48 1 0.06 -0.02 0.01 0.02 -0.08 0.18 0.02 -0.02 0.08 49 6 0.04 0.00 -0.02 -0.11 -0.01 -0.10 -0.10 0.07 -0.12 50 1 0.01 0.01 -0.05 -0.16 0.04 -0.23 -0.13 0.09 -0.16 51 1 0.06 -0.02 0.01 -0.05 -0.07 0.06 -0.06 0.04 -0.06 52 1 0.04 0.00 -0.02 -0.15 -0.01 -0.15 -0.15 0.10 -0.19 53 6 0.02 0.02 -0.04 -0.04 -0.04 0.01 -0.02 -0.02 0.02 54 6 -0.08 0.15 -0.13 -0.08 0.03 -0.06 0.03 -0.09 0.01 55 6 0.08 -0.04 0.01 0.02 -0.14 0.10 -0.15 0.07 -0.05 56 6 -0.12 0.25 -0.18 -0.06 -0.01 -0.04 -0.04 -0.07 -0.07 57 1 -0.12 0.19 -0.17 -0.13 0.11 -0.13 0.13 -0.15 0.07 58 6 0.04 0.06 -0.05 0.05 -0.18 0.13 -0.22 0.09 -0.15 59 1 0.17 -0.16 0.09 0.07 -0.21 0.16 -0.20 0.14 -0.06 60 6 -0.06 0.21 -0.15 0.00 -0.12 0.06 -0.17 0.02 -0.16 61 1 -0.19 0.36 -0.26 -0.10 0.04 -0.09 0.01 -0.12 -0.08 62 1 0.09 0.02 -0.01 0.10 -0.27 0.20 -0.32 0.17 -0.21 63 1 -0.09 0.29 -0.19 0.02 -0.15 0.09 -0.22 0.05 -0.23 7 8 9 A A A Frequencies -- 57.3697 67.6398 80.9847 Red. masses -- 4.3912 4.8743 4.2036 Frc consts -- 0.0085 0.0131 0.0162 IR Inten -- 0.2183 5.6344 5.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.07 0.04 -0.11 0.04 -0.06 -0.03 0.01 2 8 -0.01 -0.05 0.11 0.02 -0.15 0.06 0.00 -0.07 -0.02 3 6 -0.01 0.05 0.01 0.01 -0.06 0.00 -0.05 0.00 0.05 4 8 -0.07 0.05 0.02 -0.04 -0.04 0.01 -0.03 0.06 0.05 5 6 0.01 0.05 0.01 -0.05 0.00 0.00 -0.06 -0.02 0.05 6 8 0.02 0.02 0.05 -0.10 0.02 0.01 -0.05 -0.01 0.02 7 6 0.00 0.04 -0.03 0.00 0.05 -0.04 -0.06 -0.02 0.05 8 8 -0.01 -0.02 -0.01 0.02 0.06 -0.05 -0.03 0.01 0.03 9 6 -0.01 0.06 -0.08 0.04 0.03 -0.06 -0.05 -0.02 0.07 10 8 0.01 0.05 -0.04 0.06 -0.04 -0.05 -0.07 -0.02 0.04 11 6 0.00 0.04 0.00 0.04 -0.05 -0.05 0.07 0.09 -0.17 12 6 -0.14 0.01 0.10 -0.10 -0.05 0.07 -0.02 0.16 0.01 13 6 -0.05 0.01 0.06 -0.02 -0.07 0.02 0.01 0.06 -0.03 14 6 -0.01 -0.03 0.06 -0.06 0.06 -0.02 0.00 0.01 -0.03 15 6 0.01 -0.01 0.12 -0.10 0.15 -0.03 -0.03 -0.01 -0.14 16 6 -0.04 -0.10 0.07 -0.05 0.02 -0.01 0.09 0.07 -0.03 17 1 0.01 0.05 0.04 0.02 -0.12 0.04 -0.10 -0.04 -0.02 18 1 0.06 0.08 0.11 0.09 -0.10 0.05 -0.06 -0.02 0.02 19 1 0.01 0.09 0.02 -0.09 0.00 0.01 -0.09 -0.04 0.05 20 1 0.01 0.07 -0.02 -0.02 0.10 -0.05 -0.07 -0.03 0.03 21 1 -0.01 0.02 -0.15 0.08 0.04 -0.10 -0.06 -0.01 0.09 22 1 -0.06 0.12 -0.09 0.04 0.06 -0.07 -0.03 -0.04 0.07 23 1 -0.03 0.08 -0.03 0.01 0.02 -0.08 0.06 0.20 -0.18 24 1 0.04 0.03 -0.02 0.09 -0.06 -0.08 0.09 0.03 -0.20 25 1 0.01 0.01 0.02 0.06 -0.07 -0.05 0.10 0.08 -0.22 26 1 -0.19 0.02 0.05 -0.15 -0.04 0.02 -0.01 0.29 0.02 27 1 -0.15 0.01 0.15 -0.12 -0.05 0.10 0.03 0.13 -0.07 28 1 -0.14 0.01 0.13 -0.09 -0.05 0.12 -0.09 0.11 0.11 29 1 0.01 -0.01 0.17 -0.16 0.15 -0.01 -0.02 -0.01 -0.18 30 1 -0.01 -0.04 0.12 -0.06 0.19 -0.06 0.01 0.00 -0.18 31 1 0.04 0.04 0.11 -0.10 0.19 -0.04 -0.10 -0.05 -0.14 32 1 -0.03 -0.11 0.12 -0.12 0.02 0.01 0.11 0.07 -0.07 33 1 -0.05 -0.10 0.03 -0.02 -0.05 0.00 0.09 0.09 0.04 34 1 -0.06 -0.14 0.06 -0.01 0.06 -0.03 0.11 0.08 -0.05 35 8 -0.02 0.06 0.00 -0.02 -0.10 0.02 -0.03 -0.02 0.08 36 6 0.03 0.04 -0.05 0.06 0.01 0.05 0.08 0.02 0.04 37 1 0.06 0.05 -0.06 0.04 0.02 0.03 0.10 0.02 0.05 38 6 0.02 0.05 -0.04 0.05 0.01 0.03 0.06 0.04 0.01 39 6 0.00 0.05 0.00 -0.03 -0.06 0.02 -0.05 -0.01 0.08 40 8 0.01 0.06 -0.03 -0.03 -0.08 0.06 -0.02 0.00 0.09 41 1 0.02 0.05 -0.04 0.07 0.01 0.04 0.06 0.05 0.00 42 6 0.03 -0.01 -0.04 0.05 0.03 0.03 0.05 0.00 0.01 43 6 0.06 -0.04 -0.07 -0.03 0.09 -0.08 0.10 -0.04 0.01 44 6 0.00 -0.04 0.00 0.11 0.00 0.12 -0.01 0.00 -0.02 45 6 0.07 -0.10 -0.05 -0.07 0.13 -0.15 0.09 -0.08 -0.01 46 1 0.09 -0.02 -0.09 -0.06 0.10 -0.12 0.15 -0.03 0.03 47 6 0.01 -0.11 0.02 0.08 0.04 0.06 -0.03 -0.04 -0.04 48 1 -0.02 -0.02 0.02 0.19 -0.05 0.22 -0.04 0.03 -0.03 49 6 0.05 -0.14 0.00 -0.01 0.11 -0.08 0.03 -0.08 -0.03 50 1 0.10 -0.12 -0.07 -0.14 0.18 -0.25 0.13 -0.11 0.00 51 1 -0.01 -0.13 0.06 0.13 0.01 0.13 -0.08 -0.04 -0.07 52 1 0.06 -0.19 0.02 -0.05 0.14 -0.13 0.01 -0.11 -0.05 53 6 0.02 0.03 -0.05 0.04 0.01 0.02 0.05 0.01 0.00 54 6 0.09 -0.06 0.00 0.05 0.01 0.01 0.04 0.03 -0.07 55 6 -0.06 0.09 -0.10 0.02 0.01 0.02 0.03 -0.04 0.04 56 6 0.09 -0.12 0.00 0.04 0.00 -0.01 0.01 0.01 -0.11 57 1 0.15 -0.11 0.04 0.06 0.01 0.01 0.06 0.07 -0.10 58 6 -0.07 0.04 -0.10 0.01 0.00 0.01 0.00 -0.06 0.00 59 1 -0.13 0.19 -0.15 0.02 0.01 0.03 0.03 -0.05 0.09 60 6 0.01 -0.07 -0.05 0.02 0.00 -0.01 -0.01 -0.03 -0.07 61 1 0.15 -0.20 0.04 0.04 0.00 -0.02 0.01 0.03 -0.17 62 1 -0.13 0.09 -0.14 0.00 0.00 0.01 -0.02 -0.10 0.04 63 1 0.01 -0.10 -0.05 0.01 -0.01 -0.02 -0.03 -0.05 -0.10 10 11 12 A A A Frequencies -- 85.8254 100.0621 111.8128 Red. masses -- 4.3812 4.0004 4.2143 Frc consts -- 0.0190 0.0236 0.0310 IR Inten -- 1.5816 3.1839 0.2137 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 -0.02 -0.01 0.03 0.01 0.00 0.02 4 8 -0.02 0.04 0.03 0.02 -0.01 0.02 -0.01 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 0.12 0.00 0.07 -0.11 12 6 0.09 -0.13 -0.01 0.09 0.00 -0.05 -0.09 0.12 0.05 13 6 0.10 -0.07 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 0.10 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 0.16 -0.04 0.14 -0.17 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 -0.11 26 1 0.11 -0.07 0.00 0.16 -0.06 0.00 -0.11 0.21 0.03 27 1 0.16 -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 0.13 29 1 0.04 -0.07 -0.01 -0.14 0.14 0.02 0.05 -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 -0.06 -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 0.08 -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 -0.06 -0.03 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 -0.04 0.05 -0.03 0.02 -0.03 -0.03 -0.04 -0.09 -0.06 43 6 -0.05 0.05 -0.01 0.01 -0.02 -0.01 -0.11 -0.03 -0.02 44 6 -0.01 0.04 0.00 0.03 -0.02 -0.03 0.06 -0.06 -0.05 45 6 -0.02 0.05 0.03 0.02 -0.02 0.01 -0.08 0.05 0.03 46 1 -0.07 0.06 -0.04 0.01 -0.03 -0.01 -0.18 -0.06 -0.01 47 6 0.02 0.04 0.04 0.04 -0.01 -0.02 0.10 0.02 0.00 48 1 0.00 0.04 -0.01 0.03 -0.02 -0.05 0.11 -0.10 -0.08 49 6 0.01 0.05 0.06 0.04 -0.01 0.01 0.03 0.08 0.04 50 1 -0.03 0.06 0.04 0.02 -0.02 0.02 -0.13 0.10 0.06 51 1 0.04 0.04 0.06 0.05 -0.01 -0.02 0.18 0.04 0.01 52 1 0.03 0.05 0.09 0.05 -0.01 0.02 0.06 0.13 0.08 53 6 -0.03 0.03 -0.02 0.01 -0.02 -0.03 -0.02 -0.11 -0.05 54 6 -0.03 0.02 0.00 0.01 -0.02 -0.01 -0.05 -0.09 0.05 55 6 -0.02 0.03 -0.02 0.02 0.00 -0.04 0.04 -0.04 -0.10 56 6 -0.01 0.00 0.03 0.02 -0.01 -0.01 -0.02 0.01 0.09 57 1 -0.04 0.02 0.00 0.01 -0.03 0.00 -0.10 -0.15 0.10 58 6 0.00 0.01 0.01 0.02 0.02 -0.04 0.06 0.07 -0.08 59 1 -0.02 0.03 -0.03 0.02 0.01 -0.06 0.06 -0.05 -0.17 60 6 0.00 0.00 0.03 0.02 0.01 -0.02 0.03 0.09 0.01 61 1 0.00 0.00 0.05 0.02 -0.01 0.01 -0.05 0.02 0.17 62 1 0.01 0.01 0.01 0.02 0.03 -0.06 0.11 0.14 -0.14 63 1 0.02 -0.01 0.05 0.02 0.03 -0.02 0.05 0.17 0.03 13 14 15 A A A Frequencies -- 130.0844 142.6778 152.1704 Red. masses -- 4.0227 4.6001 4.6189 Frc consts -- 0.0401 0.0552 0.0630 IR Inten -- 4.1085 7.5921 13.9214 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 -0.05 0.03 4 8 -0.03 -0.02 -0.08 0.06 -0.09 0.02 0.06 -0.08 0.03 5 6 0.02 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 0.04 9 6 0.03 0.06 -0.04 0.06 -0.06 0.11 0.04 -0.01 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 -0.04 -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 0.05 0.00 0.02 17 1 0.03 0.00 -0.03 0.05 -0.03 0.02 0.06 -0.12 0.08 18 1 0.04 0.00 -0.04 0.03 -0.04 0.03 0.06 -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 0.04 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 -0.09 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 0.04 0.07 0.14 0.05 27 1 -0.13 -0.10 0.09 -0.01 0.11 -0.02 0.05 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 -0.04 31 1 -0.11 -0.15 -0.12 0.00 0.13 -0.02 -0.03 -0.10 -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 -0.03 0.02 -0.01 36 6 -0.01 0.05 -0.01 -0.11 0.13 -0.11 0.05 -0.01 0.05 37 1 -0.03 0.06 -0.04 -0.17 0.19 -0.20 0.09 -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 -0.01 -0.08 41 1 0.04 0.01 0.05 0.08 -0.01 0.12 -0.16 0.15 -0.18 42 6 -0.01 0.04 -0.02 -0.10 0.11 -0.10 0.06 -0.02 0.08 43 6 0.00 0.02 -0.02 -0.07 0.09 -0.11 0.05 -0.02 0.07 44 6 -0.03 0.03 0.00 -0.10 0.08 -0.04 0.05 -0.02 0.06 45 6 0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.02 -0.01 46 1 0.01 0.03 -0.04 -0.06 0.12 -0.16 0.07 -0.03 0.09 47 6 -0.02 -0.01 0.01 -0.05 -0.01 0.06 0.01 0.01 -0.01 48 1 -0.04 0.04 0.00 -0.14 0.10 -0.05 0.07 -0.03 0.11 49 6 0.00 -0.02 0.01 0.01 -0.06 0.09 -0.03 0.04 -0.06 50 1 0.03 -0.02 -0.01 0.02 -0.03 -0.02 -0.01 0.03 -0.04 51 1 -0.03 -0.02 0.03 -0.04 -0.05 0.13 -0.01 0.03 -0.03 52 1 0.01 -0.05 0.03 0.06 -0.13 0.18 -0.07 0.07 -0.14 53 6 0.01 0.01 0.02 0.01 0.02 0.03 -0.12 0.15 -0.14 54 6 0.03 0.00 0.00 0.01 0.02 -0.01 -0.11 0.13 -0.10 55 6 -0.01 0.01 0.03 -0.01 0.00 0.05 -0.09 0.12 -0.12 56 6 0.01 -0.01 -0.02 -0.01 0.01 -0.04 -0.01 0.00 0.03 57 1 0.05 0.00 0.00 0.03 0.04 -0.02 -0.16 0.18 -0.14 58 6 -0.03 0.00 0.01 -0.03 -0.03 0.03 0.00 0.00 0.00 59 1 -0.01 0.01 0.05 0.00 -0.01 0.08 -0.14 0.19 -0.19 60 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.06 -0.08 0.11 61 1 0.02 -0.01 -0.04 -0.01 0.02 -0.08 0.01 -0.04 0.08 62 1 -0.05 -0.01 0.01 -0.04 -0.06 0.06 0.04 -0.03 0.04 63 1 -0.03 -0.01 -0.04 -0.05 -0.03 -0.04 0.15 -0.20 0.23 16 17 18 A A A Frequencies -- 168.0440 199.4763 205.8098 Red. masses -- 3.8158 5.1195 1.4572 Frc consts -- 0.0635 0.1200 0.0364 IR Inten -- 1.7673 0.4731 0.6510 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 0.00 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 -0.08 -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 -0.04 -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 0.15 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 -0.09 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 0.07 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 0.00 21 1 -0.10 -0.02 0.29 -0.02 0.00 0.03 -0.01 0.02 -0.04 22 1 0.08 -0.14 0.16 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 -0.17 -0.23 24 1 0.02 -0.03 -0.09 0.04 0.02 -0.01 0.19 0.02 -0.11 25 1 0.01 -0.05 -0.08 -0.01 -0.01 0.05 -0.16 -0.05 0.29 26 1 -0.21 -0.21 -0.11 0.01 0.10 0.02 0.17 0.43 0.13 27 1 -0.22 -0.02 0.13 0.07 -0.08 -0.07 0.32 -0.17 -0.32 28 1 -0.01 -0.01 -0.05 -0.12 -0.06 0.02 -0.28 -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 -0.01 0.01 0.01 0.03 -0.01 -0.05 -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 0.00 0.02 0.01 34 1 0.11 -0.01 0.01 0.02 0.05 0.01 -0.01 -0.06 -0.01 35 8 0.04 -0.02 -0.05 0.04 -0.06 0.02 0.01 0.02 -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 0.04 -0.04 0.07 0.02 -0.08 -0.15 0.01 -0.01 0.02 43 6 0.03 -0.04 0.08 -0.01 -0.04 -0.14 0.01 -0.01 0.02 44 6 0.03 -0.03 0.04 0.11 -0.04 -0.19 0.02 -0.01 0.02 45 6 0.00 0.00 0.02 0.05 0.02 -0.04 0.00 0.00 0.00 46 1 0.03 -0.05 0.09 -0.08 -0.05 -0.14 0.01 -0.02 0.03 47 6 -0.01 0.01 -0.02 0.20 0.01 -0.09 0.00 0.00 -0.01 48 1 0.04 -0.04 0.05 0.13 -0.06 -0.27 0.02 -0.02 0.02 49 6 -0.03 0.03 -0.04 0.18 0.03 0.01 -0.01 0.01 -0.02 50 1 -0.01 0.00 0.02 0.00 0.06 0.02 0.00 0.00 0.00 51 1 -0.02 0.03 -0.06 0.27 0.03 -0.08 0.00 0.01 -0.02 52 1 -0.06 0.06 -0.10 0.25 0.06 0.12 -0.02 0.02 -0.04 53 6 -0.02 0.01 -0.03 -0.07 0.10 0.08 0.02 -0.02 0.02 54 6 -0.03 0.00 -0.01 -0.07 0.10 0.03 0.02 -0.02 0.02 55 6 -0.01 0.01 -0.03 -0.14 0.07 0.10 0.02 -0.02 0.02 56 6 -0.01 0.00 0.02 -0.08 0.01 0.02 0.00 0.00 0.00 57 1 -0.04 0.00 0.00 -0.05 0.14 0.00 0.03 -0.03 0.03 58 6 0.00 0.02 -0.01 -0.15 -0.04 0.12 0.00 0.00 0.00 59 1 -0.02 0.02 -0.05 -0.19 0.12 0.12 0.02 -0.03 0.03 60 6 0.01 0.00 0.02 -0.11 -0.08 0.10 -0.01 0.02 -0.01 61 1 0.00 -0.01 0.04 -0.05 -0.01 -0.04 0.00 0.01 -0.01 62 1 0.02 0.02 -0.02 -0.18 -0.08 0.16 0.00 0.01 0.00 63 1 0.02 0.00 0.04 -0.10 -0.17 0.12 -0.02 0.04 -0.04 19 20 21 A A A Frequencies -- 214.7217 224.7725 227.2706 Red. masses -- 1.1177 1.9810 3.8020 Frc consts -- 0.0304 0.0590 0.1157 IR Inten -- 0.4628 1.4343 4.7071 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 -0.03 -0.06 -0.03 2 8 0.00 -0.01 -0.01 0.03 -0.02 -0.01 -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 -0.01 -0.01 5 6 -0.01 0.01 0.01 -0.02 0.05 -0.01 -0.02 0.03 0.08 6 8 0.03 0.02 -0.03 0.00 0.04 0.00 0.13 0.04 -0.05 7 6 -0.01 0.01 0.00 -0.04 0.04 -0.04 -0.01 0.04 0.00 8 8 0.00 0.01 -0.01 -0.05 0.02 -0.03 0.12 0.03 -0.05 9 6 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.04 0.02 10 8 0.00 0.01 0.01 0.02 0.05 0.08 -0.02 0.02 -0.01 11 6 -0.01 -0.01 -0.01 -0.05 -0.05 -0.09 -0.04 -0.03 -0.02 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 -0.03 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 0.00 0.20 -0.03 0.12 16 6 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.09 -0.05 17 1 -0.01 -0.02 0.00 -0.01 0.01 -0.04 -0.06 -0.10 0.01 18 1 0.00 -0.01 -0.01 0.01 0.03 0.01 0.00 -0.09 -0.07 19 1 -0.02 0.00 0.01 -0.02 0.07 -0.01 -0.08 0.01 0.08 20 1 -0.02 0.02 -0.01 -0.04 0.04 -0.04 -0.08 0.07 -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 -0.06 -0.01 0.03 0.01 0.03 0.02 23 1 -0.02 -0.02 -0.02 -0.04 -0.06 -0.08 -0.15 -0.09 -0.12 24 1 -0.01 -0.02 -0.02 -0.08 -0.12 -0.09 0.09 0.02 -0.06 25 1 -0.02 0.00 -0.01 -0.09 0.01 -0.13 -0.08 -0.04 0.14 26 1 -0.03 -0.06 -0.02 -0.13 -0.36 -0.12 0.00 0.03 -0.01 27 1 -0.05 0.02 0.03 -0.31 0.26 0.26 0.04 -0.10 -0.08 28 1 0.03 0.02 -0.02 0.36 0.21 -0.06 -0.10 -0.08 -0.03 29 1 -0.10 0.03 -0.28 0.19 -0.08 0.23 0.37 -0.05 0.30 30 1 -0.01 0.27 0.24 -0.01 -0.31 -0.13 0.10 -0.26 0.11 31 1 0.20 -0.26 0.12 -0.10 0.13 -0.07 0.23 0.10 0.08 32 1 0.46 -0.05 0.13 -0.01 -0.03 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 0.29 0.04 35 8 -0.03 -0.01 0.01 -0.02 0.05 -0.01 -0.12 -0.10 0.08 36 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 0.02 37 1 0.01 -0.01 0.01 0.03 -0.03 0.03 0.01 -0.02 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 -0.02 0.02 0.02 -0.09 -0.03 0.07 41 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.03 -0.06 42 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 43 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 44 6 0.01 0.00 0.00 0.02 -0.02 -0.01 -0.03 0.02 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 -0.02 47 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.02 48 1 0.01 0.00 0.00 0.03 -0.02 -0.01 -0.04 0.03 0.00 49 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.03 50 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 51 1 0.01 0.00 0.00 0.03 0.01 -0.02 -0.03 -0.01 0.03 52 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.04 0.05 53 6 0.00 0.00 0.01 0.02 -0.02 0.04 -0.01 0.00 -0.03 54 6 0.00 0.00 0.01 0.02 -0.02 0.03 -0.01 0.00 -0.02 55 6 0.00 0.00 0.01 0.01 -0.02 0.04 0.01 0.00 -0.04 56 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 57 1 0.01 -0.01 0.01 0.04 -0.03 0.04 -0.02 0.00 -0.02 58 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.03 59 1 0.00 0.00 0.01 0.01 -0.03 0.06 0.01 0.01 -0.05 60 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.03 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 62 1 -0.01 0.00 0.00 -0.03 -0.01 0.01 0.03 0.02 -0.03 63 1 -0.01 0.01 -0.01 -0.05 0.03 -0.05 0.04 0.00 0.02 22 23 24 A A A Frequencies -- 247.0513 253.5860 256.4611 Red. masses -- 4.8700 1.4757 1.1172 Frc consts -- 0.1751 0.0559 0.0433 IR Inten -- 58.1421 2.1727 2.5501 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 0.03 -0.03 0.01 0.03 0.04 -0.02 -0.02 0.01 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 0.04 10 8 -0.02 -0.02 0.01 0.01 0.00 0.02 -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 0.02 -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 -0.01 -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 -0.15 0.05 -0.02 0.04 0.01 -0.01 0.01 18 1 -0.09 0.24 0.16 0.04 -0.03 -0.05 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 0.15 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 -0.27 -0.04 -0.29 0.18 0.09 0.18 24 1 0.03 -0.05 -0.05 0.48 0.25 -0.12 -0.18 -0.05 0.09 25 1 -0.08 -0.01 0.05 0.00 -0.03 0.49 0.08 0.01 -0.20 26 1 0.03 -0.03 0.01 -0.14 -0.11 -0.06 0.03 0.15 0.05 27 1 -0.03 0.11 0.04 -0.09 -0.08 0.15 0.09 -0.07 -0.10 28 1 0.14 0.08 0.04 -0.06 -0.04 -0.03 -0.13 -0.06 0.05 29 1 0.01 -0.01 0.08 0.05 -0.03 0.10 0.18 -0.02 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 0.09 -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 0.04 -0.05 -0.10 0.23 -0.07 34 1 -0.07 -0.18 -0.02 -0.08 -0.13 -0.01 -0.15 -0.27 -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 -0.08 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 -0.07 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.09 0.07 -0.09 0.00 0.00 0.00 0.01 0.00 0.01 44 6 -0.12 0.07 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 45 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.11 0.10 -0.14 0.01 0.00 0.00 0.01 -0.01 0.01 47 6 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.15 0.10 -0.11 0.00 0.00 0.01 0.01 -0.01 0.01 49 6 0.01 -0.05 0.13 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.06 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.09 -0.13 0.26 0.00 0.00 -0.01 -0.01 0.01 -0.02 53 6 -0.02 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.04 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.03 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.08 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.06 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.05 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.08 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.09 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.14 -0.07 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 279.1851 287.0580 289.2821 Red. masses -- 3.0267 3.6429 2.2106 Frc consts -- 0.1390 0.1769 0.1090 IR Inten -- 23.0352 3.3851 4.6302 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 -0.09 -0.02 2 8 0.06 0.02 0.04 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 0.04 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 -0.02 -0.02 0.00 -0.04 0.00 0.01 -0.06 0.01 17 1 0.08 0.42 -0.22 0.03 -0.06 0.05 0.02 -0.18 0.12 18 1 -0.10 0.39 0.23 0.06 -0.06 -0.06 0.11 -0.17 -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 0.10 0.03 0.06 0.16 0.04 0.11 0.25 22 1 0.07 -0.08 0.04 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 0.06 25 1 0.06 0.02 -0.12 0.07 -0.01 -0.14 0.11 -0.02 -0.22 26 1 -0.03 0.19 0.05 -0.05 0.16 0.02 -0.09 0.21 0.01 27 1 0.04 0.00 0.01 0.06 -0.10 -0.05 0.07 -0.18 -0.07 28 1 -0.11 -0.01 0.16 -0.19 -0.08 0.09 -0.31 -0.14 0.09 29 1 0.00 -0.03 -0.17 0.00 -0.03 -0.11 0.00 -0.05 -0.18 30 1 0.00 0.05 0.05 -0.02 0.02 0.05 -0.03 0.04 0.11 31 1 0.06 -0.18 0.02 0.03 -0.14 0.02 0.08 -0.24 0.05 32 1 -0.17 -0.01 -0.04 -0.10 -0.03 0.02 -0.15 -0.05 0.03 33 1 0.01 -0.13 -0.03 0.03 -0.13 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 -0.03 35 8 -0.13 -0.12 -0.02 0.03 -0.04 -0.01 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 0.15 0.05 -0.04 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 -0.01 -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 0.02 -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 0.01 -0.02 0.02 0.05 0.13 0.01 -0.03 -0.04 -0.01 43 6 0.02 -0.03 0.04 0.13 0.09 -0.06 -0.06 -0.02 0.00 44 6 0.03 -0.03 0.03 0.02 0.12 0.01 -0.03 -0.03 -0.03 45 6 0.01 -0.01 0.02 0.13 -0.01 -0.08 -0.06 0.01 0.02 46 1 0.02 -0.03 0.05 0.20 0.13 -0.09 -0.09 -0.04 0.02 47 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 48 1 0.04 -0.04 0.04 -0.01 0.14 0.05 -0.02 -0.04 -0.04 49 6 -0.02 0.02 -0.04 0.08 -0.05 -0.04 -0.02 0.01 0.04 50 1 0.01 -0.01 0.02 0.17 -0.04 -0.12 -0.07 0.02 0.03 51 1 0.00 0.01 -0.03 -0.07 -0.03 0.03 0.03 0.00 0.01 52 1 -0.05 0.04 -0.09 0.08 -0.13 -0.03 0.00 0.02 0.07 53 6 0.00 0.01 0.00 -0.07 -0.11 -0.03 0.04 0.04 0.01 54 6 0.01 0.01 0.00 -0.11 -0.11 0.08 0.06 0.03 -0.02 55 6 0.00 0.01 0.00 -0.02 -0.14 0.00 0.02 0.04 0.01 56 6 0.00 0.00 -0.01 -0.09 -0.02 0.12 0.05 0.00 -0.04 57 1 0.01 0.01 -0.01 -0.18 -0.16 0.12 0.09 0.05 -0.04 58 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 59 1 0.00 0.01 0.00 0.02 -0.19 0.00 0.01 0.05 0.02 60 6 0.01 -0.01 0.00 -0.09 0.08 0.04 0.03 -0.02 -0.03 61 1 0.00 0.00 -0.01 -0.11 -0.02 0.18 0.06 -0.01 -0.06 62 1 0.00 -0.01 0.01 0.05 0.04 -0.05 -0.02 -0.01 0.01 63 1 0.01 -0.02 0.00 -0.11 0.19 0.01 0.03 -0.04 -0.03 28 29 30 A A A Frequencies -- 310.6482 326.5179 341.4364 Red. masses -- 2.9847 3.8990 3.0043 Frc consts -- 0.1697 0.2449 0.2064 IR Inten -- 4.1720 42.6439 14.7491 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 -0.02 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 -0.03 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 -0.02 0.00 0.01 0.00 -0.11 0.02 -0.03 -0.06 0.07 28 1 0.04 0.00 -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 -0.18 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 -0.05 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 0.35 0.17 -0.13 0.16 -0.07 0.06 -0.07 42 6 0.02 0.03 0.02 0.00 0.01 0.01 0.00 0.00 0.00 43 6 0.07 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 44 6 0.04 0.01 0.06 -0.01 0.02 0.00 0.00 -0.01 0.01 45 6 0.05 -0.02 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 46 1 0.10 0.01 0.03 0.01 0.02 -0.02 0.00 0.00 0.01 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.05 0.01 0.07 -0.02 0.03 -0.02 0.01 -0.01 0.02 49 6 0.00 0.00 -0.08 0.01 -0.01 0.00 -0.01 0.00 0.00 50 1 0.07 -0.03 -0.01 0.01 0.00 -0.03 0.01 0.00 0.01 51 1 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 52 1 -0.05 0.02 -0.16 0.02 -0.03 0.01 -0.01 0.01 -0.01 53 6 -0.03 -0.04 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.00 54 6 -0.07 0.01 -0.04 -0.07 0.02 -0.04 0.03 0.00 0.02 55 6 -0.04 0.02 -0.08 -0.04 0.02 -0.07 0.01 -0.01 0.03 56 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 57 1 -0.11 0.02 -0.05 -0.11 0.03 -0.05 0.04 -0.01 0.02 58 6 0.01 0.00 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.01 59 1 -0.04 0.04 -0.13 -0.05 0.05 -0.12 0.02 -0.02 0.05 60 6 0.03 -0.05 0.06 0.04 -0.04 0.06 -0.02 0.02 -0.02 61 1 -0.07 0.05 0.01 -0.06 0.05 0.01 0.03 -0.02 0.00 62 1 0.04 0.00 -0.01 0.03 0.03 -0.03 -0.01 -0.01 0.02 63 1 0.10 -0.11 0.15 0.09 -0.10 0.13 -0.04 0.04 -0.06 31 32 33 A A A Frequencies -- 350.5834 370.1796 378.0475 Red. masses -- 3.7959 3.2249 3.2545 Frc consts -- 0.2749 0.2604 0.2740 IR Inten -- 5.4331 18.2826 15.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.01 -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 -0.03 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 -0.13 -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 0.04 -0.12 16 6 0.05 -0.02 0.01 -0.13 0.05 -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 0.05 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 0.10 -0.19 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 -0.02 -0.07 -0.14 -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 0.00 -0.13 -0.06 0.11 0.08 -0.26 31 1 0.00 0.15 0.00 -0.07 -0.22 -0.03 -0.17 0.05 -0.15 32 1 0.03 -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 0.17 -0.17 -0.02 -0.34 -0.12 34 1 0.12 -0.01 -0.07 -0.29 0.03 0.16 -0.04 -0.18 -0.03 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 0.02 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 43 6 0.00 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 44 6 -0.02 0.02 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 45 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 46 1 0.00 0.04 -0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 47 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 1 -0.03 0.04 -0.01 0.02 -0.02 0.05 0.03 -0.02 0.04 49 6 0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.02 50 1 0.01 0.00 -0.03 0.02 -0.01 0.04 0.02 -0.01 0.04 51 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 52 1 0.02 -0.04 0.05 -0.03 0.02 -0.04 -0.03 0.03 -0.05 53 6 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 54 6 -0.01 0.02 -0.02 0.02 0.00 0.01 0.01 0.00 0.01 55 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.02 56 6 0.00 0.01 0.00 0.02 -0.02 0.01 0.01 -0.01 0.01 57 1 -0.02 0.03 -0.03 0.04 0.00 0.02 0.02 0.00 0.01 58 6 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 59 1 -0.02 0.02 -0.02 0.03 -0.03 0.06 0.02 -0.03 0.04 60 6 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.01 0.01 -0.02 61 1 0.00 0.01 0.00 0.04 -0.04 0.01 0.03 -0.03 0.02 62 1 0.00 0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.01 63 1 0.03 -0.04 0.04 -0.04 0.04 -0.05 -0.03 0.03 -0.03 34 35 36 A A A Frequencies -- 384.9673 393.6434 401.3057 Red. masses -- 5.5421 3.3702 3.4375 Frc consts -- 0.4839 0.3077 0.3262 IR Inten -- 81.1316 36.0735 8.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.01 -0.06 -0.08 0.14 -0.01 0.06 2 8 -0.05 -0.05 0.00 0.07 -0.06 -0.09 0.09 -0.01 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 0.03 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 -0.06 0.09 -0.13 0.17 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 -0.06 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 -0.05 0.07 -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 -0.08 25 1 0.06 -0.04 0.09 -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 -0.12 0.05 27 1 -0.03 0.11 -0.08 -0.12 0.09 0.13 0.11 -0.10 -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 0.07 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 0.02 -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 0.07 41 1 0.06 -0.10 0.07 0.01 0.01 0.01 0.02 -0.02 0.02 42 6 0.05 0.01 0.07 -0.02 0.01 -0.04 -0.01 0.01 -0.01 43 6 0.01 0.05 -0.03 0.00 -0.02 0.01 0.02 -0.01 0.02 44 6 -0.04 0.06 -0.05 0.03 -0.02 0.03 0.00 0.01 -0.01 45 6 -0.01 0.03 -0.06 0.02 -0.02 0.03 0.00 0.00 -0.01 46 1 0.00 0.08 -0.07 0.01 -0.02 0.02 0.05 -0.03 0.06 47 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.02 48 1 -0.10 0.10 -0.11 0.06 -0.05 0.07 0.00 0.01 -0.02 49 6 0.04 -0.05 0.08 -0.02 0.02 -0.04 0.00 0.01 -0.02 50 1 -0.03 0.03 -0.14 0.03 -0.03 0.08 -0.01 0.01 -0.02 51 1 -0.07 0.01 -0.03 0.02 0.00 0.01 0.03 -0.02 0.05 52 1 0.09 -0.11 0.17 -0.04 0.05 -0.09 -0.01 0.01 -0.03 53 6 0.03 -0.04 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.00 54 6 -0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 55 6 -0.02 0.04 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 56 6 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 57 1 -0.04 0.06 -0.05 0.01 0.00 0.00 -0.01 0.02 -0.02 58 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 -0.07 0.10 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 60 6 0.04 -0.05 0.04 -0.01 0.01 -0.01 0.01 -0.01 0.00 61 1 -0.04 0.07 -0.06 0.02 -0.03 0.02 0.00 0.00 0.00 62 1 -0.02 0.05 -0.04 0.00 0.00 0.00 -0.01 0.02 -0.02 63 1 0.07 -0.10 0.09 -0.01 0.02 -0.03 0.02 -0.02 0.01 37 38 39 A A A Frequencies -- 413.1341 418.4622 433.0727 Red. masses -- 2.7989 2.9473 4.2076 Frc consts -- 0.2815 0.3041 0.4650 IR Inten -- 1.4971 0.0513 17.8721 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 0.01 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 0.01 9 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.16 0.02 0.00 10 8 -0.01 0.00 -0.01 -0.03 -0.03 -0.01 0.18 0.13 0.10 11 6 0.00 -0.01 -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 0.02 0.00 -0.01 0.02 -0.05 0.21 -0.29 18 1 0.02 -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 0.00 -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 -0.02 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 0.00 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 0.01 -0.01 0.01 -0.01 -0.01 -0.09 -0.05 0.06 31 1 -0.01 0.00 -0.01 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 0.02 -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 0.02 -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 0.01 0.01 0.01 0.00 0.00 -0.01 -0.04 0.09 40 8 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.04 -0.04 -0.01 41 1 -0.03 0.01 -0.04 0.03 -0.01 0.04 -0.01 0.01 -0.01 42 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 43 6 0.01 0.00 0.01 0.11 -0.08 0.18 0.02 -0.02 0.04 44 6 -0.01 0.01 0.00 -0.09 0.07 -0.16 -0.02 0.01 -0.02 45 6 0.00 0.00 -0.01 -0.09 0.06 -0.16 -0.01 0.01 -0.02 46 1 0.02 0.00 0.03 0.21 -0.15 0.35 0.04 -0.03 0.07 47 6 0.00 0.00 0.01 0.10 -0.07 0.16 0.02 -0.01 0.04 48 1 -0.01 0.02 0.00 -0.23 0.16 -0.40 -0.04 0.03 -0.06 49 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 50 1 0.00 0.00 -0.02 -0.22 0.15 -0.36 -0.03 0.02 -0.05 51 1 0.01 -0.01 0.03 0.20 -0.14 0.33 0.04 -0.03 0.07 52 1 -0.01 0.00 -0.01 -0.02 0.02 -0.04 -0.02 0.01 -0.03 53 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.02 54 6 0.09 -0.14 0.12 -0.01 0.00 -0.01 0.01 -0.01 0.01 55 6 -0.09 0.12 -0.11 0.01 -0.02 0.01 0.00 0.00 0.00 56 6 -0.08 0.13 -0.11 0.01 -0.01 0.01 0.00 0.00 0.00 57 1 0.21 -0.32 0.28 -0.01 0.00 -0.01 0.03 -0.02 0.03 58 6 0.09 -0.14 0.12 0.00 0.00 -0.01 0.01 -0.01 0.01 59 1 -0.22 0.33 -0.29 0.03 -0.04 0.02 0.00 -0.01 0.01 60 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 61 1 -0.19 0.29 -0.25 0.02 -0.03 0.03 0.01 -0.01 0.00 62 1 0.19 -0.28 0.24 0.00 0.01 -0.01 0.02 -0.04 0.03 63 1 -0.02 0.04 -0.03 -0.01 0.02 -0.01 -0.02 0.03 -0.03 40 41 42 A A A Frequencies -- 461.1077 470.5383 479.7981 Red. masses -- 3.2651 3.2030 3.8866 Frc consts -- 0.4090 0.4178 0.5271 IR Inten -- 14.8845 4.4086 1.8556 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 0.02 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 0.06 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 -0.05 18 1 0.12 -0.04 -0.01 -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 0.00 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 -0.03 -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 0.04 -0.02 0.05 0.04 -0.11 0.09 0.03 0.03 0.03 43 6 -0.01 0.02 -0.02 -0.06 -0.06 -0.04 0.02 0.05 0.00 44 6 -0.01 0.00 0.00 0.00 -0.07 -0.04 -0.01 0.04 0.02 45 6 -0.01 0.01 -0.02 -0.05 0.02 -0.02 0.01 0.01 -0.02 46 1 -0.05 0.04 -0.07 -0.14 -0.04 -0.12 0.02 0.07 -0.02 47 6 -0.03 0.01 -0.03 0.00 0.02 -0.07 -0.03 0.00 0.00 48 1 -0.03 0.02 -0.03 -0.02 -0.06 -0.18 -0.04 0.07 0.03 49 6 0.02 -0.02 0.05 0.05 0.00 0.08 0.00 -0.02 0.02 50 1 -0.03 0.02 -0.06 -0.14 0.08 -0.07 0.02 -0.01 -0.06 51 1 -0.06 0.04 -0.09 -0.03 0.10 -0.20 -0.06 0.00 -0.01 52 1 0.04 -0.04 0.09 0.09 0.00 0.15 0.00 -0.05 0.03 53 6 0.00 0.01 -0.01 -0.11 0.04 -0.11 0.03 0.03 0.02 54 6 0.00 0.00 0.01 -0.04 -0.08 -0.01 0.03 0.04 0.02 55 6 0.00 0.00 0.01 -0.01 -0.06 -0.05 0.01 0.03 0.03 56 6 0.00 0.00 0.01 0.00 -0.04 0.05 0.01 0.00 -0.01 57 1 0.01 -0.01 0.02 -0.01 -0.19 0.07 0.05 0.04 0.02 58 6 0.00 -0.01 0.01 0.06 -0.04 0.02 -0.02 0.00 0.01 59 1 0.00 -0.01 0.03 0.09 -0.18 -0.04 -0.01 0.04 0.08 60 6 -0.01 0.01 0.00 -0.02 0.08 -0.05 -0.01 -0.01 0.00 61 1 0.01 -0.02 0.01 0.02 -0.10 0.17 0.04 -0.02 -0.04 62 1 0.01 -0.02 0.02 0.17 -0.12 0.09 -0.05 -0.01 0.02 63 1 -0.01 0.01 -0.01 -0.04 0.16 -0.07 -0.02 -0.03 -0.01 43 44 45 A A A Frequencies -- 508.2622 515.2836 522.3328 Red. masses -- 3.5120 3.4842 3.5775 Frc consts -- 0.5345 0.5451 0.5751 IR Inten -- 9.8859 12.0337 17.3142 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 0.05 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 -0.04 -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 -0.05 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 0.05 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 0.00 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 -0.03 -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 0.02 0.02 -0.07 -0.10 -0.13 -0.13 31 1 0.10 0.05 -0.01 -0.14 -0.03 -0.02 -0.45 -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 0.10 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 0.25 -0.13 0.02 0.16 -0.11 0.01 0.02 -0.01 42 6 -0.07 0.00 -0.12 -0.03 0.00 -0.06 -0.01 0.00 -0.02 43 6 -0.02 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 44 6 -0.01 -0.05 -0.02 -0.01 -0.03 -0.02 0.00 -0.01 0.00 45 6 0.01 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 46 1 0.01 -0.10 0.10 -0.01 -0.05 0.05 0.00 -0.01 0.01 47 6 0.04 -0.02 0.04 0.02 -0.01 0.02 0.00 0.00 0.01 48 1 0.08 -0.12 0.07 0.03 -0.06 0.02 0.01 -0.01 0.01 49 6 -0.04 0.05 -0.06 -0.03 0.02 -0.02 -0.01 0.01 0.00 50 1 0.05 -0.04 0.19 0.01 -0.01 0.08 0.01 -0.01 0.02 51 1 0.15 -0.05 0.15 0.07 -0.02 0.06 0.01 -0.01 0.02 52 1 -0.06 0.08 -0.09 -0.03 0.04 -0.03 -0.01 0.01 -0.01 53 6 0.05 -0.14 0.06 0.05 -0.10 0.06 0.00 -0.01 0.00 54 6 -0.03 -0.05 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 55 6 -0.02 -0.05 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 56 6 -0.05 0.05 -0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 57 1 -0.13 0.03 -0.08 -0.09 0.04 -0.06 -0.01 0.00 0.00 58 6 -0.02 0.04 -0.04 -0.02 0.03 -0.03 0.00 0.00 0.00 59 1 -0.08 0.06 -0.16 -0.07 0.06 -0.10 -0.01 0.00 -0.01 60 6 0.04 -0.04 0.07 0.02 -0.04 0.06 0.00 0.00 0.01 61 1 -0.14 0.18 -0.09 -0.10 0.14 -0.08 -0.01 0.01 0.00 62 1 -0.05 0.18 -0.16 -0.06 0.14 -0.12 0.00 0.01 -0.01 63 1 0.07 -0.06 0.11 0.04 -0.06 0.08 0.00 0.00 0.01 46 47 48 A A A Frequencies -- 544.2842 553.1957 579.3896 Red. masses -- 3.6202 5.7760 6.0459 Frc consts -- 0.6319 1.0414 1.1958 IR Inten -- 88.9521 48.6444 17.6054 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 0.00 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 -0.06 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 -0.04 0.11 -0.10 -0.09 0.20 -0.22 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 0.00 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 -0.10 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 0.10 -0.11 0.20 0.02 -0.15 -0.09 0.11 0.00 42 6 0.04 -0.08 0.20 0.16 -0.05 -0.01 -0.09 0.02 -0.03 43 6 0.01 -0.06 0.00 0.01 0.07 0.05 -0.02 -0.05 -0.04 44 6 0.04 0.02 0.03 -0.04 -0.10 0.00 -0.01 0.03 -0.01 45 6 -0.04 0.00 -0.10 -0.05 0.10 0.01 0.03 -0.04 0.01 46 1 -0.04 0.03 -0.17 -0.15 0.04 0.02 0.07 -0.05 0.02 47 6 -0.01 0.07 -0.09 -0.09 -0.06 -0.03 0.04 0.03 0.03 48 1 -0.04 0.06 -0.19 -0.14 -0.01 -0.02 0.08 -0.03 0.04 49 6 0.14 -0.05 0.06 -0.13 -0.01 0.15 0.04 0.02 -0.08 50 1 -0.20 0.12 -0.27 -0.04 0.08 -0.15 0.04 -0.05 0.15 51 1 -0.18 0.14 -0.29 -0.04 0.04 -0.16 0.06 -0.03 0.15 52 1 0.17 -0.06 0.11 -0.12 -0.02 0.17 0.04 0.02 -0.08 53 6 0.06 -0.11 0.14 0.17 -0.07 -0.04 -0.06 -0.03 0.06 54 6 0.01 -0.03 0.00 0.03 0.06 0.07 -0.02 -0.06 -0.03 55 6 0.04 0.01 0.04 -0.05 -0.09 -0.02 0.02 0.02 0.02 56 6 -0.03 0.04 -0.08 -0.02 0.09 0.06 -0.01 -0.02 -0.04 57 1 -0.03 0.11 -0.12 -0.15 0.08 0.05 0.02 -0.01 -0.07 58 6 -0.02 0.08 -0.04 -0.11 -0.04 -0.03 0.04 0.05 0.00 59 1 -0.04 0.13 -0.10 -0.16 0.04 0.01 0.04 0.02 -0.07 60 6 0.09 -0.08 0.03 -0.14 -0.03 0.16 0.09 -0.01 -0.04 61 1 -0.15 0.21 -0.19 -0.02 0.13 -0.12 -0.08 0.04 0.00 62 1 -0.16 0.22 -0.17 -0.05 0.10 -0.15 -0.04 0.07 -0.01 63 1 0.11 -0.11 0.05 -0.14 -0.03 0.15 0.09 -0.01 -0.05 49 50 51 A A A Frequencies -- 619.2312 632.1140 635.1661 Red. masses -- 5.3637 5.1611 6.4129 Frc consts -- 1.2118 1.2150 1.5243 IR Inten -- 37.6441 18.3249 0.2653 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 0.00 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 -0.10 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 0.00 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 0.00 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 0.25 -0.20 -0.20 0.13 -0.01 -0.01 0.01 22 1 0.19 0.20 0.07 0.06 -0.36 -0.06 0.01 -0.02 0.00 23 1 -0.04 0.15 0.03 -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 -0.07 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 -0.02 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.08 -0.03 43 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.11 -0.12 -0.11 44 6 -0.02 0.00 -0.01 0.01 0.01 0.00 -0.16 -0.13 0.04 45 6 0.02 0.00 0.01 -0.01 -0.01 0.00 0.18 0.15 -0.04 46 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.17 -0.07 47 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.11 0.14 0.13 48 1 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.10 -0.17 -0.02 49 6 -0.01 0.01 -0.02 0.01 0.00 0.00 0.00 0.09 0.03 50 1 0.04 -0.02 0.06 -0.02 0.00 -0.01 0.13 0.19 0.01 51 1 0.04 -0.02 0.07 -0.01 0.00 -0.01 -0.01 0.19 0.09 52 1 -0.01 0.00 -0.02 0.01 0.01 -0.01 -0.06 -0.17 -0.04 53 6 -0.03 -0.01 0.02 0.00 -0.01 0.00 0.03 0.07 0.07 54 6 -0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.08 0.11 0.19 55 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.21 0.12 -0.03 56 6 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.24 -0.14 0.02 57 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.04 0.15 0.16 58 6 0.01 0.02 0.01 -0.01 0.01 0.00 0.08 -0.13 -0.22 59 1 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.15 0.17 0.06 60 6 0.03 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.08 -0.07 61 1 -0.03 0.01 0.01 0.00 0.03 -0.02 -0.19 -0.18 -0.07 62 1 -0.02 0.03 0.01 -0.01 0.02 -0.01 -0.04 -0.18 -0.18 63 1 0.02 0.00 -0.02 0.00 -0.01 0.00 0.11 0.16 0.11 52 53 54 A A A Frequencies -- 638.8476 652.2852 657.1195 Red. masses -- 6.3940 4.5059 5.7215 Frc consts -- 1.5375 1.1296 1.4556 IR Inten -- 0.4695 13.1863 0.8749 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 0.00 0.02 -0.01 0.04 0.00 0.01 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 -0.02 -0.10 -0.02 0.02 0.00 -0.02 0.18 0.01 -0.10 43 6 0.12 -0.15 -0.13 0.01 0.02 0.00 0.08 0.18 0.05 44 6 -0.19 -0.13 0.06 0.00 -0.01 -0.01 0.01 -0.09 -0.03 45 6 0.21 0.16 -0.06 0.01 0.01 0.01 0.05 0.14 0.02 46 1 0.04 -0.20 -0.09 -0.01 0.02 0.01 -0.05 0.13 0.06 47 6 -0.13 0.19 0.15 0.00 -0.02 0.00 -0.04 -0.13 -0.05 48 1 -0.11 -0.19 -0.02 -0.01 0.00 0.01 -0.16 0.04 0.08 49 6 0.03 0.09 0.03 -0.03 0.00 0.01 -0.17 -0.01 0.12 50 1 0.13 0.23 0.00 0.04 -0.01 0.00 0.18 0.03 -0.17 51 1 -0.04 0.24 0.11 0.02 -0.02 0.01 0.08 -0.04 -0.14 52 1 -0.04 -0.22 -0.06 -0.02 0.00 0.01 -0.18 -0.02 0.10 53 6 -0.04 -0.05 -0.05 -0.02 0.00 0.02 -0.16 -0.02 0.11 54 6 0.07 -0.08 -0.16 -0.02 -0.02 -0.01 -0.10 -0.16 -0.07 55 6 -0.17 -0.09 0.03 0.00 0.01 0.01 0.02 0.04 0.08 56 6 0.21 0.11 -0.02 -0.01 -0.01 -0.01 -0.07 -0.09 -0.07 57 1 -0.02 -0.12 -0.13 0.00 -0.01 -0.02 0.01 -0.10 -0.12 58 6 -0.07 0.11 0.19 0.01 0.02 0.01 0.05 0.12 0.07 59 1 -0.12 -0.14 -0.04 0.01 0.00 -0.02 0.10 0.00 -0.14 60 6 0.03 0.07 0.04 0.03 0.00 -0.02 0.17 -0.01 -0.10 61 1 0.17 0.13 0.06 -0.03 0.01 0.01 -0.21 0.04 0.09 62 1 0.03 0.14 0.17 -0.02 0.02 0.01 -0.12 0.11 0.07 63 1 -0.09 -0.14 -0.10 0.02 0.00 -0.02 0.16 0.00 -0.11 55 56 57 A A A Frequencies -- 672.2799 700.9930 716.1316 Red. masses -- 4.4942 1.7689 1.8335 Frc consts -- 1.1967 0.5121 0.5540 IR Inten -- 3.4128 65.7247 84.8917 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 -0.01 -0.01 0.00 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 0.02 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 0.00 0.00 0.01 0.05 -0.04 0.09 43 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.08 44 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.02 -0.05 45 6 0.01 0.00 0.01 0.01 0.00 0.01 0.07 -0.05 0.12 46 1 -0.02 0.00 -0.03 -0.01 0.01 -0.02 -0.23 0.16 -0.38 47 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.07 -0.05 0.12 48 1 -0.01 0.00 -0.02 -0.01 0.01 -0.02 -0.26 0.18 -0.44 49 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.04 0.03 -0.06 50 1 0.01 0.00 0.01 0.01 -0.01 0.02 -0.05 0.04 -0.10 51 1 0.00 0.00 0.02 0.01 -0.01 0.01 -0.08 0.06 -0.14 52 1 -0.01 0.00 -0.03 -0.02 0.01 -0.02 -0.29 0.20 -0.47 53 6 0.00 0.00 0.00 -0.04 0.07 -0.06 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.04 -0.05 0.05 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.03 -0.04 0.03 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.06 0.10 -0.08 0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.23 -0.34 0.30 -0.02 0.04 -0.03 58 6 0.00 0.00 0.00 -0.07 0.09 -0.08 0.00 -0.01 0.00 59 1 0.00 0.00 0.00 0.25 -0.38 0.32 -0.03 0.04 -0.03 60 6 0.00 0.00 0.00 0.03 -0.05 0.05 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.06 -0.08 0.06 -0.02 0.04 -0.04 62 1 0.00 0.00 0.00 0.07 -0.11 0.09 -0.03 0.04 -0.04 63 1 0.00 0.00 0.00 0.24 -0.39 0.34 -0.03 0.04 -0.04 58 59 60 A A A Frequencies -- 747.9343 770.4488 790.2214 Red. masses -- 5.3696 1.6578 1.9815 Frc consts -- 1.7698 0.5798 0.7290 IR Inten -- 39.7941 31.8813 76.9295 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 0.01 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 -0.02 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 -0.07 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 0.00 0.01 -0.02 -0.03 0.02 -0.06 -0.09 0.06 -0.14 43 6 0.02 0.00 0.02 0.02 -0.02 0.03 0.03 -0.04 0.06 44 6 0.01 -0.02 0.02 0.02 -0.02 0.04 0.04 -0.01 0.08 45 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 1 -0.04 0.03 -0.06 -0.05 0.03 -0.07 -0.02 0.00 -0.03 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 48 1 -0.06 0.03 -0.08 -0.05 0.03 -0.08 -0.04 0.04 -0.06 49 6 0.00 -0.01 0.03 0.03 -0.02 0.05 0.06 -0.04 0.08 50 1 -0.07 0.06 -0.15 -0.15 0.11 -0.25 -0.25 0.16 -0.36 51 1 -0.08 0.06 -0.16 -0.14 0.10 -0.25 -0.27 0.18 -0.38 52 1 -0.09 0.06 -0.13 -0.13 0.10 -0.21 -0.19 0.14 -0.34 53 6 0.01 -0.01 0.01 0.06 -0.09 0.08 -0.06 0.09 -0.07 54 6 0.00 0.01 -0.01 -0.04 0.04 -0.05 0.03 -0.03 0.03 55 6 -0.01 0.01 -0.01 -0.04 0.06 -0.05 0.03 -0.05 0.03 56 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 57 1 0.00 0.00 0.00 0.05 -0.09 0.07 -0.01 0.02 -0.01 58 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 59 1 0.01 -0.02 0.01 0.06 -0.10 0.09 -0.03 0.04 -0.05 60 6 -0.01 0.01 -0.01 -0.04 0.06 -0.06 0.03 -0.04 0.04 61 1 0.02 -0.03 0.02 0.18 -0.29 0.27 -0.12 0.19 -0.18 62 1 0.03 -0.04 0.03 0.19 -0.30 0.27 -0.12 0.21 -0.20 63 1 0.01 -0.02 0.02 0.16 -0.23 0.21 -0.11 0.17 -0.14 61 62 63 A A A Frequencies -- 812.2277 817.0635 828.7318 Red. masses -- 5.5776 6.0176 7.0009 Frc consts -- 2.1680 2.3669 2.8329 IR Inten -- 37.3004 29.6718 3.5143 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 -0.12 -0.30 -0.22 0.20 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 -0.21 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 0.06 -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 -0.35 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 -0.03 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 0.11 0.05 -0.02 0.24 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 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 43 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 47 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 49 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 -0.05 0.01 -0.03 0.03 -0.01 0.03 0.00 0.00 0.01 51 1 -0.05 0.02 -0.01 0.03 -0.01 0.02 0.01 -0.01 0.03 52 1 -0.01 0.01 -0.04 0.01 -0.01 0.03 0.01 -0.01 0.01 53 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 56 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 57 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.03 58 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 -0.04 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.02 -0.04 0.04 62 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 63 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.02 0.02 64 65 66 A A A Frequencies -- 845.7151 855.8199 872.7597 Red. masses -- 4.7400 1.3317 2.0653 Frc consts -- 1.9974 0.5747 0.9269 IR Inten -- 11.4454 1.0074 84.4718 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 -0.01 0.01 0.00 -0.01 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 -0.01 -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 -0.01 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 -0.02 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 0.00 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 -0.04 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 -0.02 0.00 0.00 0.00 -0.01 0.02 0.05 35 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 36 6 -0.18 0.03 0.13 0.01 0.00 0.01 -0.02 0.01 -0.01 37 1 -0.18 -0.01 0.19 -0.04 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 -0.26 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 0.00 -0.01 0.01 0.00 0.01 43 6 0.07 0.10 0.00 0.00 -0.01 0.00 0.02 -0.01 0.04 44 6 0.02 -0.12 -0.05 0.00 0.00 0.00 -0.03 0.02 -0.05 45 6 0.12 0.14 -0.01 0.00 0.00 0.00 0.03 -0.01 0.04 46 1 0.04 0.08 0.03 0.00 -0.01 0.00 -0.17 0.11 -0.27 47 6 0.05 -0.15 -0.10 0.00 0.00 0.00 -0.02 0.01 -0.04 48 1 -0.03 -0.10 -0.02 0.01 -0.01 0.00 0.17 -0.12 0.30 49 6 -0.08 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.24 0.05 -0.13 -0.02 0.01 -0.01 -0.16 0.12 -0.28 51 1 0.23 -0.06 -0.18 -0.01 0.01 -0.01 0.16 -0.11 0.24 52 1 -0.08 0.02 0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.03 53 6 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 54 6 0.10 0.06 0.04 0.03 -0.06 0.04 0.00 0.01 0.00 55 6 -0.03 -0.07 -0.12 -0.04 0.09 -0.04 0.00 -0.01 -0.01 56 6 0.16 0.10 0.03 0.01 -0.06 0.04 0.01 0.01 0.00 57 1 -0.03 0.18 -0.06 -0.23 0.33 -0.29 0.02 -0.02 0.02 58 6 0.01 -0.11 -0.16 -0.02 0.05 -0.01 0.00 -0.01 -0.01 59 1 0.03 -0.20 0.05 0.26 -0.37 0.34 0.00 -0.01 0.00 60 6 -0.07 0.00 0.07 0.01 -0.01 0.00 0.00 0.00 0.01 61 1 0.17 0.15 -0.24 -0.24 0.31 -0.27 0.01 0.00 -0.01 62 1 0.25 -0.10 -0.17 0.13 -0.26 0.26 0.00 0.02 -0.04 63 1 -0.10 0.05 0.03 -0.03 0.04 -0.06 -0.02 0.02 -0.01 67 68 69 A A A Frequencies -- 878.0701 880.8235 883.5089 Red. masses -- 1.7804 2.6381 3.1078 Frc consts -- 0.8088 1.2059 1.4293 IR Inten -- 4.9430 66.1052 22.8173 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 0.04 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 -0.18 -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 -0.02 0.02 0.04 0.04 -0.03 0.08 0.22 -0.05 21 1 0.06 -0.12 -0.12 -0.06 -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 -0.19 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 -0.03 26 1 0.05 0.01 0.06 -0.06 -0.01 -0.08 0.15 -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 0.02 0.00 0.00 32 1 0.00 0.00 -0.09 -0.02 0.00 -0.34 0.00 0.00 0.06 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 0.05 -0.04 0.11 -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 -0.06 0.03 -0.11 0.04 -0.03 42 6 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.02 -0.01 0.00 43 6 -0.02 0.02 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.02 44 6 0.04 -0.03 0.07 -0.01 -0.01 -0.02 0.02 0.01 0.06 45 6 -0.03 0.03 -0.06 0.02 0.00 0.01 -0.05 -0.01 -0.04 46 1 0.19 -0.13 0.32 -0.03 0.02 -0.05 0.08 -0.07 0.14 47 6 0.03 -0.02 0.04 0.00 -0.01 -0.02 0.00 0.02 0.05 48 1 -0.23 0.16 -0.38 0.07 -0.06 0.08 -0.16 0.14 -0.25 49 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 50 1 0.23 -0.16 0.36 -0.04 0.05 -0.10 0.12 -0.13 0.29 51 1 -0.19 0.13 -0.32 0.05 -0.02 0.03 -0.15 0.08 -0.12 52 1 0.03 -0.02 0.06 -0.03 0.02 -0.04 0.08 -0.06 0.09 53 6 0.00 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 54 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 56 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 57 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 58 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 59 1 -0.01 0.01 -0.03 0.00 0.02 0.01 0.02 -0.04 0.00 60 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 61 1 0.04 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.03 62 1 0.03 -0.02 -0.01 -0.02 0.00 0.03 0.03 -0.01 -0.01 63 1 0.02 -0.03 0.03 0.00 -0.01 -0.01 -0.01 0.02 0.00 70 71 72 A A A Frequencies -- 887.5059 897.4694 900.5002 Red. masses -- 3.0198 2.3578 1.8828 Frc consts -- 1.4014 1.1189 0.8995 IR Inten -- 13.4881 115.4786 21.8348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.03 -0.08 -0.02 -0.02 0.04 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 0.07 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 -0.01 -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 0.20 -0.29 -0.10 -0.09 0.14 18 1 -0.02 0.00 0.03 -0.35 0.03 0.20 0.14 -0.02 -0.08 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 -0.02 0.07 -0.01 21 1 -0.03 -0.09 -0.05 -0.17 -0.09 0.04 0.06 0.01 -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 -0.06 0.00 -0.01 0.09 0.00 0.00 -0.04 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 0.11 0.01 26 1 -0.06 0.02 -0.08 0.12 -0.07 0.16 -0.08 0.06 -0.11 27 1 0.01 -0.02 0.09 -0.01 0.02 -0.15 -0.01 -0.01 0.07 28 1 -0.03 -0.02 0.03 0.01 0.05 -0.15 0.01 -0.03 0.13 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 0.10 0.01 0.00 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 -0.05 0.06 -0.02 -0.07 0.10 -0.05 37 1 0.39 -0.12 -0.07 0.11 -0.12 0.27 0.19 -0.21 0.45 38 6 -0.03 0.08 0.19 0.05 -0.04 0.02 0.10 -0.08 0.04 39 6 0.02 0.01 0.01 -0.04 -0.03 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 0.12 -0.22 -0.21 0.24 -0.43 42 6 0.06 -0.03 0.01 0.01 -0.01 0.02 0.02 -0.01 0.05 43 6 -0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 44 6 -0.01 0.10 0.03 0.01 -0.02 0.01 0.01 -0.03 0.00 45 6 -0.06 -0.07 0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 46 1 -0.07 0.02 -0.09 0.00 -0.01 0.01 -0.01 0.00 -0.02 47 6 -0.04 0.10 0.06 0.01 -0.02 0.00 0.02 -0.03 -0.01 48 1 -0.05 0.14 0.08 -0.07 0.03 -0.13 -0.06 0.02 -0.13 49 6 0.03 -0.01 -0.05 -0.01 0.01 -0.01 -0.02 0.01 -0.01 50 1 -0.11 -0.04 0.06 0.08 -0.04 0.11 0.08 -0.04 0.11 51 1 -0.11 0.00 0.21 0.01 0.01 -0.06 0.03 0.00 -0.05 52 1 0.08 -0.08 0.04 0.04 -0.02 0.09 0.05 -0.02 0.11 53 6 -0.03 0.01 0.03 0.00 0.02 -0.03 -0.01 0.04 -0.05 54 6 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 55 6 -0.03 -0.06 -0.08 0.00 0.02 0.00 -0.01 0.03 0.01 56 6 0.07 0.04 0.02 -0.01 -0.01 0.00 -0.03 -0.03 0.01 57 1 -0.06 0.10 -0.08 0.04 -0.08 0.06 0.05 -0.12 0.09 58 6 0.01 -0.05 -0.10 0.00 0.01 0.02 0.00 0.02 0.04 59 1 0.06 -0.18 -0.04 0.03 -0.04 0.08 0.06 -0.08 0.15 60 6 -0.03 0.01 0.04 0.02 -0.02 0.01 0.03 -0.03 0.01 61 1 0.04 0.11 -0.11 -0.05 0.03 -0.02 -0.11 0.08 -0.05 62 1 0.21 -0.12 -0.05 -0.06 0.06 -0.03 -0.09 0.09 -0.02 63 1 -0.01 0.03 0.06 -0.05 0.09 -0.08 -0.09 0.16 -0.15 73 74 75 A A A Frequencies -- 919.7729 938.2067 940.6200 Red. masses -- 3.5535 1.5821 1.5081 Frc consts -- 1.7712 0.8205 0.7861 IR Inten -- 52.5927 12.7729 12.8141 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 0.03 0.04 16 6 0.07 0.02 -0.04 -0.06 -0.05 -0.07 -0.03 -0.03 -0.05 17 1 0.11 0.01 0.02 0.00 -0.02 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 -0.03 0.04 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 -0.16 0.26 -0.10 24 1 0.00 -0.01 0.00 -0.04 0.14 0.05 0.08 -0.25 -0.08 25 1 0.00 0.00 0.01 0.06 -0.15 0.07 -0.09 0.23 -0.12 26 1 -0.02 -0.01 -0.02 0.08 -0.14 0.12 -0.13 0.22 -0.20 27 1 0.03 -0.03 0.06 0.14 -0.14 0.14 -0.21 0.20 -0.20 28 1 -0.03 -0.01 -0.03 -0.11 0.02 -0.25 0.15 -0.03 0.36 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 0.25 0.03 -0.21 0.18 0.02 -0.15 31 1 -0.08 -0.01 0.02 -0.28 -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 -0.19 33 1 0.02 -0.16 -0.42 0.00 0.10 0.32 0.00 0.06 0.16 34 1 -0.10 -0.08 0.09 0.16 0.02 -0.27 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 -0.01 0.00 -0.01 37 1 0.08 -0.06 0.11 0.01 -0.01 0.02 0.05 -0.03 0.06 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 0.05 -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 0.01 0.00 0.01 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 -0.01 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 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 1 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 53 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 54 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 55 6 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.02 -0.03 0.03 0.04 -0.06 0.05 -0.05 0.08 -0.07 58 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 59 1 0.02 -0.04 0.03 0.03 -0.06 0.04 -0.05 0.07 -0.06 60 6 0.01 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 61 1 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 62 1 0.00 0.01 -0.01 -0.01 0.03 -0.03 0.03 -0.05 0.04 63 1 -0.02 0.04 -0.03 -0.03 0.05 -0.04 0.05 -0.07 0.06 76 77 78 A A A Frequencies -- 946.4545 957.5095 966.1538 Red. masses -- 1.4361 2.7857 1.4050 Frc consts -- 0.7579 1.5048 0.7727 IR Inten -- 3.8817 71.5903 1.0130 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 -0.02 -0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 12 6 0.00 0.01 0.03 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 -0.01 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 0.05 -0.08 0.03 0.05 -0.09 0.03 0.00 0.02 0.00 24 1 -0.03 0.08 0.02 -0.05 0.12 0.03 0.01 0.01 0.00 25 1 0.03 -0.06 0.04 0.02 -0.04 0.05 0.01 -0.02 0.00 26 1 0.04 -0.06 0.06 0.03 -0.03 0.05 0.01 -0.01 0.01 27 1 0.06 -0.07 0.05 0.03 -0.02 0.03 0.00 0.00 -0.01 28 1 -0.04 0.01 -0.10 0.01 0.00 -0.01 0.01 0.00 0.00 29 1 0.00 0.00 0.01 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 -0.12 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 0.02 0.00 -0.03 -0.04 0.03 -0.07 -0.14 0.11 -0.18 42 6 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 0.05 43 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.02 -0.07 44 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.08 45 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 46 1 -0.04 0.03 -0.07 0.05 -0.03 0.07 0.25 -0.17 0.40 47 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.02 0.03 48 1 -0.03 0.01 -0.07 0.04 -0.03 0.07 0.25 -0.16 0.44 49 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.04 -0.03 0.07 50 1 0.02 0.00 0.01 0.00 0.00 0.01 0.06 -0.04 0.12 51 1 0.03 -0.01 0.01 -0.02 0.01 -0.03 -0.11 0.08 -0.19 52 1 0.04 -0.02 0.07 -0.04 0.03 -0.07 -0.25 0.19 -0.40 53 6 -0.03 0.05 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.01 54 6 0.04 -0.07 0.06 0.00 -0.01 0.00 0.00 -0.01 0.01 55 6 0.04 -0.06 0.06 0.01 0.00 0.01 0.01 -0.01 0.01 56 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 -0.24 0.36 -0.31 -0.03 0.03 -0.03 -0.03 0.04 -0.04 58 6 -0.02 0.03 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 59 1 -0.23 0.35 -0.26 -0.02 0.04 -0.03 -0.03 0.05 -0.04 60 6 -0.03 0.05 -0.05 -0.01 0.00 0.00 -0.01 0.01 0.00 61 1 0.01 -0.03 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.01 62 1 0.10 -0.17 0.16 -0.01 0.00 0.02 0.02 -0.03 0.03 63 1 0.20 -0.30 0.27 0.01 -0.03 0.02 0.02 -0.04 0.03 79 80 81 A A A Frequencies -- 988.4305 994.0476 1000.8676 Red. masses -- 2.4089 1.7752 1.9416 Frc consts -- 1.3866 1.0335 1.1459 IR Inten -- 23.7048 160.2961 54.6044 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 -0.01 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 -0.01 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 0.12 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 -0.07 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 -0.08 -0.02 -0.08 0.29 0.06 -0.15 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 -0.05 -0.01 -0.02 30 1 -0.07 0.00 0.08 -0.05 0.00 0.05 0.07 0.03 -0.04 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 0.15 33 1 0.00 0.04 0.26 -0.02 0.07 0.17 0.02 -0.07 -0.09 34 1 0.06 0.00 -0.10 0.03 0.04 0.01 0.00 -0.06 -0.07 35 8 -0.01 0.01 -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 -0.23 0.28 -0.23 0.37 -0.10 0.08 -0.13 42 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 43 6 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 44 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.01 0.01 45 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 46 1 -0.02 0.03 -0.06 0.04 -0.03 0.05 0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 -0.05 0.02 -0.09 0.05 -0.01 0.06 -0.04 0.02 -0.06 49 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 50 1 -0.03 0.02 -0.05 0.01 -0.01 0.02 -0.04 0.03 -0.06 51 1 0.02 -0.01 0.02 0.00 -0.01 0.02 0.02 -0.02 0.04 52 1 0.06 -0.03 0.08 -0.06 0.02 -0.07 0.03 -0.02 0.04 53 6 0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 54 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 55 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.01 56 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 57 1 -0.03 0.02 -0.02 0.01 0.01 0.00 0.05 -0.08 0.07 58 6 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 59 1 -0.01 0.05 -0.04 0.03 -0.07 0.07 -0.04 0.07 -0.07 60 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.01 -0.02 0.04 -0.05 0.06 -0.06 0.10 -0.09 62 1 -0.01 0.00 0.02 -0.02 0.05 -0.06 0.06 -0.11 0.10 63 1 0.01 -0.05 0.03 -0.01 0.04 -0.03 -0.01 0.00 -0.01 82 83 84 A A A Frequencies -- 1003.8608 1007.2031 1012.7312 Red. masses -- 1.4222 1.3690 1.7004 Frc consts -- 0.8444 0.8182 1.0275 IR Inten -- 2.2139 36.8226 20.4216 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 -0.01 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 -0.01 -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 0.01 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 0.02 0.01 0.01 -0.03 -0.02 -0.02 15 6 0.00 0.01 -0.02 0.04 -0.08 0.05 0.04 -0.07 -0.02 16 6 0.00 -0.02 0.01 -0.03 0.09 -0.03 -0.05 0.02 0.01 17 1 0.01 0.01 -0.03 -0.04 -0.02 0.00 0.08 0.07 -0.08 18 1 -0.04 0.00 0.01 -0.01 -0.01 -0.02 -0.12 0.01 0.10 19 1 0.04 -0.03 0.01 -0.09 0.01 0.00 0.20 -0.17 -0.01 20 1 0.01 0.05 0.01 -0.03 -0.03 -0.04 -0.01 0.17 -0.01 21 1 0.00 0.03 0.03 -0.01 -0.08 -0.05 0.00 0.09 0.08 22 1 0.00 -0.06 -0.01 -0.03 0.09 0.01 0.01 -0.15 -0.02 23 1 -0.01 0.00 -0.01 -0.02 0.02 -0.02 -0.01 0.16 0.02 24 1 0.01 -0.06 -0.01 0.03 -0.09 -0.02 0.06 0.06 -0.02 25 1 -0.01 0.02 -0.01 -0.02 0.04 -0.02 0.10 -0.17 -0.03 26 1 0.01 -0.01 0.02 0.00 -0.02 0.00 -0.06 0.02 -0.09 27 1 0.01 -0.01 -0.01 0.02 -0.02 0.01 0.01 -0.02 0.09 28 1 -0.01 0.01 -0.04 -0.04 0.01 -0.08 -0.02 -0.03 0.06 29 1 0.06 0.01 0.01 -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 0.08 0.00 0.00 -0.15 0.13 -0.04 0.12 0.18 -0.08 32 1 0.02 -0.01 -0.11 -0.02 0.02 0.42 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 0.06 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 0.01 0.00 0.01 0.13 -0.11 0.17 -0.19 0.16 -0.25 38 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.02 -0.02 0.03 39 6 0.00 0.03 -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 0.03 -0.02 0.04 0.15 -0.12 0.18 -0.21 0.17 -0.27 42 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 45 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.06 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 48 1 0.00 0.00 0.00 0.04 -0.02 0.05 -0.07 0.05 -0.10 49 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 50 1 0.00 0.00 0.00 0.03 -0.02 0.05 -0.07 0.06 -0.11 51 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.05 -0.04 0.07 52 1 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 -0.01 0.05 53 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 54 6 -0.04 0.07 -0.05 -0.01 0.02 -0.01 0.00 -0.01 0.00 55 6 0.02 -0.06 0.04 0.00 -0.01 0.00 0.01 0.01 0.00 56 6 0.04 -0.06 0.05 0.01 -0.01 0.01 0.00 0.00 0.00 57 1 0.21 -0.30 0.27 0.05 -0.06 0.06 -0.03 0.02 -0.03 58 6 -0.04 0.07 -0.06 -0.01 0.01 -0.01 0.00 0.00 0.01 59 1 -0.16 0.23 -0.21 -0.03 0.02 -0.02 0.01 0.02 -0.01 60 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 61 1 -0.21 0.33 -0.29 -0.03 0.04 -0.03 0.00 0.00 -0.01 62 1 0.24 -0.38 0.33 0.05 -0.07 0.05 -0.02 0.02 -0.02 63 1 -0.03 0.06 -0.06 -0.01 0.03 -0.03 0.01 -0.04 0.03 85 86 87 A A A Frequencies -- 1013.8287 1018.4380 1023.6999 Red. masses -- 1.3825 1.8955 4.8906 Frc consts -- 0.8373 1.1583 3.0196 IR Inten -- 13.8413 11.7796 24.1548 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 -0.02 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 0.02 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 -0.01 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 -0.10 -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 -0.11 -0.05 22 1 -0.03 0.05 0.01 0.02 -0.05 -0.01 -0.07 0.08 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 0.05 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 0.03 -0.06 -0.06 -0.01 0.04 0.10 0.02 -0.07 30 1 -0.05 -0.06 0.00 0.01 0.03 0.01 0.00 -0.04 -0.04 31 1 -0.09 -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 -0.16 34 1 -0.03 0.01 0.07 0.02 0.01 -0.03 -0.04 -0.02 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 0.05 -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 -0.01 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 0.05 -0.04 0.06 0.01 -0.01 0.02 0.05 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.08 0.13 0.01 -0.02 0.01 44 6 0.00 0.00 0.00 -0.11 -0.08 -0.06 0.00 0.02 -0.01 45 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 -0.01 46 1 0.00 -0.01 0.01 -0.26 0.28 -0.32 -0.06 0.03 -0.10 47 6 0.00 0.00 0.00 0.04 -0.01 0.09 0.02 -0.02 0.02 48 1 0.00 0.00 0.00 0.13 -0.25 0.27 0.05 -0.02 0.08 49 6 0.00 0.00 0.00 0.08 0.01 -0.09 -0.02 0.01 -0.01 50 1 0.00 0.00 0.00 0.16 -0.13 0.23 0.02 0.00 0.03 51 1 0.01 -0.01 0.01 -0.26 0.21 -0.43 -0.08 0.05 -0.13 52 1 -0.01 0.00 -0.01 0.20 -0.09 0.10 0.04 -0.04 0.09 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 54 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.22 -0.25 55 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.25 0.21 0.07 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.02 57 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.07 -0.29 -0.22 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.06 59 1 -0.02 0.00 0.00 0.00 -0.01 0.00 0.16 0.32 0.14 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.23 0.00 0.19 61 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.09 62 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.14 0.04 63 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.29 0.09 0.13 88 89 90 A A A Frequencies -- 1023.8536 1024.7669 1030.3189 Red. masses -- 2.8817 2.2541 1.3220 Frc consts -- 1.7798 1.3946 0.8268 IR Inten -- 137.5671 59.7457 0.9039 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 -0.15 -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 0.06 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 0.05 -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 0.01 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 43 6 -0.05 0.15 0.05 -0.05 0.13 0.02 0.00 0.00 0.00 44 6 -0.08 -0.15 0.02 -0.05 -0.12 0.04 0.00 0.00 0.00 45 6 -0.01 -0.04 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 46 1 0.09 0.11 0.22 0.12 0.04 0.28 -0.01 0.00 -0.01 47 6 -0.03 0.04 -0.02 -0.05 0.06 -0.05 0.00 0.00 0.00 48 1 -0.15 -0.11 -0.20 -0.16 -0.05 -0.25 0.00 0.00 0.00 49 6 0.13 -0.01 -0.06 0.12 -0.03 -0.01 0.00 0.00 0.01 50 1 -0.03 -0.01 -0.09 0.01 -0.04 -0.03 0.02 -0.01 0.03 51 1 0.15 -0.06 0.22 0.24 -0.13 0.40 0.01 -0.01 0.02 52 1 0.06 0.05 -0.19 -0.08 0.11 -0.35 -0.02 0.01 -0.03 53 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 6 0.00 0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 -0.03 55 6 -0.03 -0.03 -0.01 0.04 0.04 0.01 0.01 0.02 -0.01 56 6 0.00 -0.02 0.00 0.00 0.02 0.00 0.04 -0.06 0.05 57 1 0.02 0.03 0.04 -0.02 -0.05 -0.05 0.09 -0.16 0.11 58 6 0.00 0.01 0.02 -0.01 0.00 -0.02 0.03 -0.05 0.04 59 1 -0.02 -0.03 -0.04 0.03 0.06 0.05 0.07 -0.07 0.08 60 6 0.02 0.01 -0.03 -0.03 -0.01 0.05 -0.06 0.08 -0.05 61 1 -0.03 0.03 -0.05 0.03 -0.03 0.07 -0.23 0.36 -0.32 62 1 -0.01 0.04 -0.02 0.02 -0.06 0.03 -0.19 0.30 -0.26 63 1 0.07 -0.06 0.02 -0.08 0.08 -0.02 0.27 -0.43 0.40 91 92 93 A A A Frequencies -- 1039.2538 1061.2183 1065.2704 Red. masses -- 1.3391 2.1990 2.1526 Frc consts -- 0.8522 1.4591 1.4393 IR Inten -- 5.5481 0.7824 10.8857 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 0.02 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 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 43 6 0.04 -0.05 0.05 0.02 0.01 -0.01 -0.06 -0.04 0.01 44 6 0.02 0.02 0.01 0.01 -0.02 -0.01 -0.03 0.05 0.04 45 6 -0.04 0.04 -0.08 -0.03 -0.06 -0.01 0.05 0.16 0.04 46 1 -0.24 0.12 -0.40 0.09 0.05 -0.05 -0.29 -0.16 0.12 47 6 -0.02 0.01 -0.04 0.01 0.06 0.02 -0.03 -0.16 -0.06 48 1 -0.04 0.07 -0.09 0.07 -0.07 -0.07 -0.23 0.20 0.19 49 6 0.02 -0.03 0.08 -0.04 0.01 0.03 0.13 -0.01 -0.08 50 1 0.29 -0.20 0.48 0.05 -0.13 -0.08 -0.19 0.37 0.27 51 1 0.15 -0.11 0.25 0.12 0.12 -0.03 -0.35 -0.35 0.09 52 1 -0.26 0.17 -0.38 -0.04 0.02 0.04 0.13 0.00 -0.10 53 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 54 6 0.00 0.00 0.00 -0.06 -0.03 0.01 -0.02 -0.01 0.00 55 6 0.00 0.00 0.00 -0.02 0.04 0.06 -0.01 0.01 0.02 56 6 0.00 0.00 0.00 0.09 0.13 0.08 0.02 0.04 0.03 57 1 -0.01 0.01 0.00 -0.35 -0.14 0.11 -0.13 -0.06 0.04 58 6 0.00 0.00 0.00 -0.06 -0.13 -0.10 -0.02 -0.04 -0.03 59 1 0.00 0.00 -0.02 -0.15 0.14 0.30 -0.06 0.04 0.11 60 6 0.00 0.00 0.00 0.12 -0.01 -0.09 0.04 0.00 -0.03 61 1 0.01 -0.02 0.00 -0.07 0.29 0.37 -0.05 0.10 0.14 62 1 0.01 -0.01 0.01 -0.43 -0.26 0.00 -0.15 -0.09 0.00 63 1 -0.01 0.01 -0.01 0.13 -0.02 -0.11 0.05 0.01 -0.03 94 95 96 A A A Frequencies -- 1070.2359 1088.5265 1103.5975 Red. masses -- 3.6581 3.0560 5.7331 Frc consts -- 2.4687 2.1334 4.1139 IR Inten -- 102.0662 55.3119 147.0848 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 0.16 -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 -0.02 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 0.11 -0.14 27 1 -0.04 0.04 -0.07 -0.07 0.08 -0.18 -0.08 0.07 -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 0.01 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 -0.01 0.00 0.00 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 45 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.03 0.04 47 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.00 0.01 0.02 -0.01 0.01 0.00 0.03 -0.01 -0.02 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 -0.01 0.02 0.03 0.00 0.00 0.02 0.02 -0.01 -0.03 51 1 -0.03 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 52 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.04 -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 0.00 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 62 1 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 63 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 97 98 99 A A A Frequencies -- 1120.8872 1124.3182 1145.1642 Red. masses -- 1.5718 1.5981 2.3967 Frc consts -- 1.1635 1.1902 1.8518 IR Inten -- 14.1342 2.5117 64.0791 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 0.01 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 -0.02 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 0.06 -0.06 -0.07 0.08 0.00 0.00 0.01 42 6 0.01 0.03 0.00 0.04 0.05 0.00 0.00 0.00 0.00 43 6 0.03 -0.02 -0.03 0.07 -0.04 -0.06 0.00 0.00 0.00 44 6 -0.04 -0.02 0.02 -0.09 -0.04 0.04 0.00 0.00 0.00 45 6 -0.03 -0.03 0.00 -0.07 -0.05 0.01 0.00 0.00 0.00 46 1 0.14 0.03 -0.09 0.32 0.09 -0.18 0.01 0.00 0.01 47 6 0.01 -0.02 -0.02 0.02 -0.05 -0.03 0.00 0.00 0.00 48 1 -0.13 0.05 0.09 -0.31 0.13 0.23 -0.01 0.01 0.01 49 6 0.01 0.04 0.01 0.03 0.07 0.02 0.00 0.00 0.00 50 1 -0.09 0.02 0.07 -0.22 0.07 0.18 0.00 0.00 0.00 51 1 0.10 0.02 -0.05 0.16 0.02 -0.09 0.01 0.00 0.00 52 1 0.06 0.24 0.07 0.14 0.53 0.15 0.00 0.02 0.01 53 6 0.04 0.04 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 54 6 0.05 -0.03 -0.08 -0.03 0.01 0.03 0.00 0.00 0.00 55 6 -0.09 -0.03 0.03 0.04 0.01 -0.02 0.00 0.00 0.00 56 6 -0.07 -0.04 0.00 0.03 0.02 -0.01 0.00 0.00 0.00 57 1 0.35 0.08 -0.18 -0.16 -0.04 0.08 -0.01 0.00 0.00 58 6 0.01 -0.04 -0.05 0.00 0.02 0.02 0.00 0.00 0.00 59 1 -0.25 0.09 0.31 0.12 -0.05 -0.16 0.01 -0.01 -0.01 60 6 0.04 0.06 0.04 -0.02 -0.03 -0.01 0.00 0.00 0.00 61 1 -0.19 0.05 0.20 0.10 -0.04 -0.11 0.01 0.00 -0.01 62 1 0.19 0.02 -0.11 -0.05 0.00 0.04 0.00 0.00 0.00 63 1 0.24 0.40 0.28 -0.12 -0.19 -0.13 0.00 -0.01 0.00 100 101 102 A A A Frequencies -- 1147.4698 1153.9153 1183.3516 Red. masses -- 4.2620 2.8515 3.0420 Frc consts -- 3.3063 2.2370 2.5098 IR Inten -- 261.8398 34.5752 73.2597 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 0.00 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 -0.07 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 0.09 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 -0.01 -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 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -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 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.03 -0.04 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 52 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.09 0.03 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 0.00 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 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 0.02 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.01 -0.01 63 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 103 104 105 A A A Frequencies -- 1186.5428 1187.3000 1198.8272 Red. masses -- 1.1220 1.1303 2.2443 Frc consts -- 0.9307 0.9388 1.9004 IR Inten -- 0.3412 1.0664 60.7085 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.04 -0.02 -0.03 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 -0.17 -0.09 0.07 0.00 0.01 -0.01 47 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.10 -0.08 -0.09 0.01 -0.01 -0.01 49 6 0.00 0.00 0.00 0.01 0.06 0.02 0.00 0.00 0.00 50 1 -0.01 0.01 0.01 0.33 -0.27 -0.32 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.41 -0.20 0.16 -0.02 -0.01 0.01 52 1 0.00 -0.01 0.00 0.14 0.60 0.17 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.20 0.08 -0.06 0.02 0.01 0.00 0.02 0.01 -0.01 58 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.07 0.05 0.11 0.00 0.00 -0.01 0.01 -0.01 -0.01 60 6 -0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.25 0.21 0.42 0.00 0.00 0.01 -0.01 0.01 0.02 62 1 0.42 0.16 -0.13 0.01 0.00 0.00 -0.01 0.00 0.00 63 1 -0.28 -0.48 -0.34 0.00 -0.01 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1213.2743 1215.8766 1220.9350 Red. masses -- 1.1338 2.4254 1.3988 Frc consts -- 0.9833 2.1126 1.2286 IR Inten -- 10.6486 132.7651 3.9594 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 0.00 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 -0.01 0.24 0.21 0.26 -0.02 -0.02 -0.02 19 1 -0.01 -0.01 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 0.00 -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 -0.09 -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 -0.01 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 -0.09 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 0.03 -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 0.00 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 0.05 -0.10 0.01 0.00 0.00 -0.12 -0.03 0.12 42 6 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.06 -0.01 0.03 43 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.02 44 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.03 0.04 45 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 0.00 -0.02 46 1 0.17 0.09 -0.07 -0.01 -0.02 0.04 -0.25 -0.12 0.10 47 6 0.00 -0.01 0.00 0.01 0.00 -0.01 0.05 0.00 -0.03 48 1 0.08 -0.07 -0.08 -0.04 0.03 0.04 -0.28 0.22 0.26 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 50 1 -0.07 0.06 0.07 0.03 -0.02 -0.04 0.32 -0.22 -0.29 51 1 -0.09 -0.05 0.03 0.07 0.03 -0.03 0.44 0.19 -0.18 52 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.02 0.00 53 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.08 0.02 -0.04 54 6 0.05 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 55 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.02 -0.02 -0.03 56 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.03 -0.01 0.01 57 1 0.48 0.19 -0.14 0.02 0.01 -0.01 -0.02 -0.02 -0.01 58 6 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 0.01 0.03 59 1 0.22 -0.18 -0.37 0.00 0.00 -0.02 0.08 -0.06 -0.13 60 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.16 0.15 0.28 -0.01 0.01 0.02 -0.14 0.08 0.20 62 1 -0.41 -0.16 0.12 -0.03 -0.01 0.01 -0.21 -0.06 0.09 63 1 0.01 0.04 0.04 0.00 0.00 0.00 -0.02 -0.04 -0.03 109 110 111 A A A Frequencies -- 1229.2428 1241.9842 1246.7411 Red. masses -- 2.0016 2.6160 1.7355 Frc consts -- 1.7820 2.3775 1.5894 IR Inten -- 7.2736 106.4894 151.8192 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 -0.02 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 0.01 -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 -0.23 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 0.17 0.04 -0.08 -0.03 -0.01 0.01 -0.01 -0.01 0.01 43 6 -0.04 -0.04 0.00 0.01 0.01 0.00 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 46 1 -0.54 -0.31 0.21 0.13 0.06 -0.03 0.03 0.03 -0.02 47 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.24 0.19 0.22 0.06 -0.05 -0.06 0.00 0.00 0.00 49 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.01 -0.08 -0.05 -0.03 0.03 0.03 0.00 0.00 0.00 51 1 0.15 0.12 -0.04 -0.06 -0.03 0.02 0.01 0.00 0.00 52 1 0.00 -0.10 -0.04 0.00 0.02 0.01 0.00 0.02 0.00 53 6 -0.13 -0.03 0.07 0.03 0.01 -0.01 -0.01 0.00 0.00 54 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 56 6 0.03 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.32 0.14 -0.08 -0.07 -0.03 0.02 0.00 0.00 0.00 58 6 0.01 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 59 1 0.06 -0.05 -0.12 0.00 -0.01 0.02 -0.02 0.01 0.03 60 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.09 -0.02 -0.08 -0.03 0.01 0.03 0.01 -0.01 -0.02 62 1 -0.02 -0.03 -0.02 0.00 0.01 0.01 0.02 0.01 -0.01 63 1 0.02 0.05 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 112 113 114 A A A Frequencies -- 1252.6988 1256.9276 1278.1990 Red. masses -- 2.9206 1.5793 2.7417 Frc consts -- 2.7003 1.4701 2.6391 IR Inten -- 210.1140 35.1151 206.9285 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 0.00 -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 0.01 0.05 0.01 0.04 24 1 -0.02 0.02 0.01 0.02 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 -0.02 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 0.00 0.00 0.00 -0.09 -0.05 0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.05 0.04 0.05 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.10 0.07 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 48 1 -0.01 0.01 0.01 -0.12 0.09 0.09 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 50 1 0.01 -0.01 -0.01 0.16 -0.09 -0.13 0.00 0.00 0.00 51 1 0.02 0.01 -0.01 0.19 0.06 -0.08 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.03 0.09 0.02 0.00 0.00 0.00 53 6 -0.01 0.00 0.00 -0.11 -0.04 0.03 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.04 0.03 0.06 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 57 1 0.01 0.01 0.00 0.12 0.06 -0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.08 0.06 0.17 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.15 -0.08 -0.20 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 0.19 0.05 -0.09 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.05 0.07 0.04 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1283.1699 1306.6045 1307.6836 Red. masses -- 2.3985 1.6163 3.4689 Frc consts -- 2.3267 1.6258 3.4950 IR Inten -- 45.4962 13.9274 82.1531 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 0.06 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.15 0.14 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.06 0.03 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.05 46 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.04 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.08 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.23 -0.24 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.02 50 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.32 0.09 -0.16 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.03 53 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.09 0.10 0.20 54 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.05 0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.05 57 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.04 59 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.18 -0.18 -0.32 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.03 61 1 0.01 0.00 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.01 62 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.33 0.07 -0.15 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -0.05 118 119 120 A A A Frequencies -- 1327.9906 1330.8430 1332.8470 Red. masses -- 1.6568 1.8541 1.8665 Frc consts -- 1.7216 1.9348 1.9537 IR Inten -- 31.6983 2.6683 25.7583 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 0.07 -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 -0.06 0.05 0.00 -0.07 0.06 0.01 6 8 -0.02 0.04 -0.02 0.01 0.00 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 -0.08 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 -0.03 -0.02 18 1 -0.28 -0.08 -0.04 -0.28 -0.08 -0.04 -0.27 -0.08 -0.04 19 1 -0.02 0.75 0.26 0.39 -0.15 -0.14 0.38 -0.21 -0.15 20 1 0.03 0.23 0.14 -0.20 0.04 -0.25 -0.18 0.00 -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 0.10 -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 0.05 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 0.36 0.23 -0.10 -0.37 -0.24 0.11 38 6 0.00 0.01 0.00 -0.02 -0.09 -0.05 0.01 0.09 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 -0.24 0.13 0.34 0.24 -0.12 42 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 0.06 0.02 43 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 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 -0.03 0.02 0.03 0.02 -0.02 -0.02 46 1 0.00 0.00 -0.01 0.03 0.03 -0.02 -0.04 -0.03 0.01 47 6 0.00 0.00 0.00 0.03 0.03 -0.01 -0.03 -0.02 0.01 48 1 0.00 0.00 0.00 -0.06 0.06 0.06 0.05 -0.05 -0.05 49 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 50 1 0.00 0.00 0.00 0.08 -0.06 -0.07 -0.07 0.06 0.07 51 1 0.00 0.00 0.00 -0.12 -0.05 0.05 0.11 0.05 -0.05 52 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 53 6 0.00 0.00 0.00 0.01 0.04 0.03 -0.01 -0.04 -0.04 54 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 55 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.02 0.01 0.03 57 1 -0.01 0.00 0.00 -0.04 -0.02 0.00 0.06 0.03 -0.01 58 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 59 1 0.00 0.00 0.01 0.04 -0.05 -0.08 -0.04 0.04 0.07 60 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 61 1 0.00 0.00 0.00 -0.05 0.04 0.08 0.05 -0.04 -0.08 62 1 0.00 0.00 0.00 0.12 0.04 -0.05 -0.12 -0.04 0.05 63 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.01 -0.03 -0.02 121 122 123 A A A Frequencies -- 1345.5816 1354.0808 1364.6208 Red. masses -- 3.3535 1.4873 2.3873 Frc consts -- 3.5774 1.6067 2.6193 IR Inten -- 7.7778 27.0320 15.0275 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 0.02 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 -0.21 -0.07 0.11 42 6 0.01 -0.13 -0.06 0.00 0.00 0.00 -0.04 -0.05 0.00 43 6 0.11 0.05 -0.04 0.00 0.00 0.00 0.08 0.03 -0.04 44 6 -0.07 0.05 0.06 0.00 0.00 0.00 -0.07 0.04 0.06 45 6 -0.07 0.05 0.07 0.00 0.00 0.00 -0.05 0.05 0.05 46 1 -0.10 -0.06 0.04 0.01 0.01 -0.01 -0.17 -0.10 0.06 47 6 0.09 0.06 -0.03 0.00 0.00 0.00 0.08 0.03 -0.03 48 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.19 -0.17 -0.18 49 6 -0.03 -0.11 -0.03 0.00 0.00 0.00 -0.03 -0.10 -0.03 50 1 0.05 -0.05 -0.05 0.01 0.00 -0.01 0.03 -0.02 -0.03 51 1 -0.14 -0.06 0.06 -0.01 0.00 0.00 -0.02 -0.02 0.00 52 1 0.04 0.18 0.05 0.00 -0.01 0.00 0.04 0.17 0.05 53 6 0.03 0.12 0.11 0.00 0.00 0.00 -0.05 -0.03 0.02 54 6 -0.13 -0.05 0.04 0.01 0.00 0.00 0.10 0.03 -0.05 55 6 0.06 -0.04 -0.10 -0.01 0.00 0.01 -0.07 0.04 0.10 56 6 0.07 -0.05 -0.10 0.00 0.00 0.01 -0.03 0.04 0.07 57 1 0.09 0.05 -0.03 -0.02 -0.01 0.01 -0.30 -0.14 0.09 58 6 -0.12 -0.05 0.02 0.01 0.00 0.00 0.08 0.02 -0.04 59 1 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.21 -0.19 -0.40 60 6 0.06 0.10 0.07 0.00 -0.01 -0.01 -0.06 -0.10 -0.07 61 1 -0.04 0.04 0.07 0.00 0.00 0.00 -0.01 0.02 0.03 62 1 0.17 0.05 -0.06 0.00 0.00 0.00 0.07 0.02 -0.04 63 1 -0.09 -0.16 -0.11 0.01 0.01 0.01 0.11 0.19 0.13 124 125 126 A A A Frequencies -- 1374.7261 1383.9201 1389.3190 Red. masses -- 1.3963 1.3156 1.3812 Frc consts -- 1.5547 1.4846 1.5707 IR Inten -- 5.5607 6.6857 16.2201 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 -0.02 -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 0.02 -0.01 0.01 27 1 0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.04 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 -0.06 -0.01 0.04 -0.02 -0.01 0.01 42 6 0.05 0.02 -0.02 -0.02 -0.07 -0.02 0.00 0.00 0.00 43 6 -0.02 0.00 0.01 -0.05 -0.02 0.02 0.00 0.00 0.00 44 6 0.03 -0.02 -0.03 0.04 -0.03 -0.04 0.00 0.00 0.00 45 6 0.02 -0.03 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 46 1 0.03 0.02 -0.01 0.43 0.23 -0.17 0.02 0.01 -0.01 47 6 -0.04 -0.01 0.02 0.02 0.02 -0.01 0.00 0.00 0.00 48 1 -0.11 0.10 0.10 -0.31 0.25 0.28 -0.01 0.01 0.01 49 6 0.01 0.04 0.01 0.01 0.06 0.02 0.00 0.00 0.00 50 1 -0.05 0.02 0.04 0.20 -0.16 -0.19 0.01 -0.01 -0.01 51 1 0.00 0.01 0.01 -0.28 -0.13 0.11 -0.02 -0.01 0.01 52 1 -0.01 -0.04 -0.01 -0.07 -0.29 -0.08 0.00 -0.01 0.00 53 6 0.04 0.07 0.04 -0.03 -0.01 0.02 0.00 0.00 0.00 54 6 0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.03 0.01 0.04 -0.01 0.01 0.01 0.00 0.00 0.00 56 6 0.01 -0.02 -0.03 0.00 0.01 0.02 0.00 0.00 0.00 57 1 -0.42 -0.17 0.13 0.03 0.01 -0.01 0.01 0.00 0.00 58 6 -0.04 -0.02 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 59 1 0.20 -0.17 -0.35 0.03 -0.03 -0.07 0.00 0.00 -0.01 60 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 1 -0.17 0.12 0.26 0.04 -0.02 -0.05 0.00 0.00 -0.01 62 1 0.30 0.11 -0.10 -0.01 -0.01 -0.01 0.00 0.00 0.00 63 1 0.12 0.20 0.14 0.00 -0.01 -0.01 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1397.7360 1403.8206 1413.5381 Red. masses -- 1.6414 1.4829 1.3701 Frc consts -- 1.8893 1.7218 1.6130 IR Inten -- 3.4974 63.1684 48.0601 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 0.03 -0.03 0.04 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 0.01 0.00 0.00 16 6 0.01 0.00 -0.02 -0.03 0.02 0.13 0.00 0.01 0.02 17 1 0.53 0.29 0.17 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 -0.01 0.02 0.01 20 1 -0.22 -0.08 -0.23 0.07 0.26 0.12 -0.02 -0.04 -0.02 21 1 -0.04 0.00 0.04 -0.01 0.02 0.02 -0.04 -0.03 0.01 22 1 0.08 0.02 -0.03 0.01 0.05 0.00 -0.04 -0.04 0.01 23 1 -0.03 -0.07 -0.03 0.00 -0.03 0.00 0.00 0.55 -0.11 24 1 -0.03 -0.06 0.00 0.00 -0.03 -0.01 -0.10 0.42 0.24 25 1 0.04 -0.02 -0.01 0.02 -0.02 0.00 -0.41 0.40 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 0.06 -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 -0.03 0.00 0.00 30 1 -0.05 -0.06 0.04 0.20 0.14 -0.21 -0.01 -0.03 0.00 31 1 -0.06 -0.06 0.00 0.24 0.17 0.03 -0.02 -0.02 0.00 32 1 -0.04 -0.01 0.08 0.12 0.08 -0.38 0.00 0.02 -0.06 33 1 0.03 0.03 0.08 -0.11 -0.12 -0.37 -0.01 -0.02 -0.05 34 1 -0.06 0.01 0.07 0.25 -0.12 -0.32 0.03 -0.04 -0.05 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 0.00 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 0.00 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 0.00 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 0.05 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.03 -0.01 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 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1413.7631 1423.4582 1424.6920 Red. masses -- 1.2872 1.3829 1.5442 Frc consts -- 1.5159 1.6510 1.8467 IR Inten -- 67.6091 70.3742 12.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.00 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 0.04 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 -0.08 -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 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.06 -0.04 0.13 0.02 -0.01 0.03 13 6 0.00 0.00 0.00 -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 -0.09 0.00 0.01 0.02 0.00 -0.01 -0.03 17 1 0.01 0.00 0.01 0.10 0.06 0.03 0.02 0.01 -0.01 18 1 0.02 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 0.03 -0.01 -0.04 -0.04 0.00 0.36 0.31 0.01 22 1 0.01 0.00 0.00 0.01 -0.04 -0.01 0.41 0.49 -0.14 23 1 0.00 0.06 -0.01 -0.11 -0.23 -0.06 0.00 0.02 0.00 24 1 -0.01 0.04 0.02 0.03 -0.11 -0.04 0.00 -0.01 0.00 25 1 -0.04 0.04 0.00 0.17 -0.11 -0.16 -0.01 0.01 0.01 26 1 -0.01 0.01 -0.01 -0.42 0.06 -0.33 -0.11 0.03 -0.08 27 1 -0.01 0.01 0.00 0.01 0.24 -0.46 0.00 0.06 -0.12 28 1 0.00 0.00 -0.01 -0.08 -0.05 -0.37 -0.02 -0.01 -0.10 29 1 0.48 -0.05 -0.06 0.04 0.00 -0.01 -0.07 0.00 0.00 30 1 0.27 0.35 -0.20 0.04 0.01 -0.05 -0.06 -0.02 0.08 31 1 0.34 0.19 0.02 0.04 0.00 0.01 -0.07 0.02 -0.03 32 1 0.01 -0.08 0.33 0.01 0.02 -0.06 0.00 -0.03 0.09 33 1 0.06 0.10 0.28 -0.01 -0.02 -0.05 0.01 0.05 0.06 34 1 -0.13 0.20 0.25 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 -0.01 -0.01 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 0.01 -0.01 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1426.3647 1431.6990 1471.8160 Red. masses -- 1.7879 3.4969 1.0498 Frc consts -- 2.1432 4.2232 1.3399 IR Inten -- 21.2767 88.2418 1.8136 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 0.07 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 0.05 0.39 0.31 -0.02 0.00 0.00 0.00 22 1 -0.31 -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 0.25 -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 0.11 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.01 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 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1476.6088 1477.0489 1478.2644 Red. masses -- 1.0572 1.0545 1.0493 Frc consts -- 1.3581 1.3554 1.3510 IR Inten -- 2.0547 4.9220 2.0920 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 0.00 0.02 13 6 0.01 -0.03 0.01 0.00 0.00 0.00 -0.01 0.01 -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 -0.10 -0.22 -0.02 -0.02 -0.02 -0.04 0.26 -0.09 24 1 -0.16 0.12 0.13 -0.01 0.02 0.01 -0.39 -0.32 0.07 25 1 0.14 -0.07 -0.20 0.01 0.00 -0.03 0.04 -0.18 0.44 26 1 0.12 0.58 0.13 0.02 0.05 0.01 -0.16 0.15 -0.11 27 1 -0.20 0.03 0.38 -0.02 0.01 0.03 0.26 -0.28 -0.04 28 1 0.12 0.07 -0.39 0.00 0.00 -0.03 0.39 0.19 -0.04 29 1 0.00 0.00 0.03 -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 -0.04 0.00 -0.01 0.51 -0.05 0.15 0.01 0.00 0.00 33 1 0.00 0.03 0.01 0.03 -0.31 -0.20 0.00 0.00 -0.01 34 1 0.00 -0.03 -0.01 0.07 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 0.00 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 139 140 141 A A A Frequencies -- 1484.7628 1489.9037 1491.1100 Red. masses -- 1.0874 1.1002 2.1990 Frc consts -- 1.4124 1.4389 2.8806 IR Inten -- 10.3922 11.7982 9.4397 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 -0.03 -0.02 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 0.03 0.00 28 1 0.09 0.04 0.06 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 29 1 0.02 0.00 0.00 0.30 -0.04 0.42 0.07 -0.01 0.10 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 0.05 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 0.00 0.02 0.10 0.03 43 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.05 -0.04 44 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.02 0.03 45 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.08 0.02 0.06 46 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.10 -0.02 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 -0.02 -0.05 48 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.10 -0.16 -0.12 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.07 0.01 50 1 0.00 0.01 0.01 -0.02 0.03 0.03 0.18 -0.20 -0.19 51 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.14 -0.14 0.03 52 1 0.00 0.01 0.00 0.01 0.05 0.01 -0.07 -0.37 -0.11 53 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.08 -0.06 54 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.04 0.06 55 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.02 -0.04 56 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 -0.01 -0.08 57 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 0.08 0.05 58 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.07 0.02 0.07 59 1 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.13 0.18 60 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.06 -0.03 61 1 0.00 0.00 -0.01 0.02 -0.02 -0.04 -0.13 0.17 0.29 62 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.18 0.12 0.00 63 1 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 0.17 0.31 0.23 142 143 144 A A A Frequencies -- 1496.6581 1498.8919 1499.4122 Red. masses -- 1.1224 1.0622 2.1338 Frc consts -- 1.4813 1.4061 2.8264 IR Inten -- 0.7802 14.2788 33.6965 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 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 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 0.36 0.14 0.35 0.02 0.01 0.02 0.00 0.07 -0.01 24 1 0.20 -0.33 -0.23 0.01 -0.02 -0.01 -0.09 -0.11 0.00 25 1 -0.17 0.06 0.38 -0.01 0.00 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 -0.23 0.19 0.18 -0.01 0.01 0.01 -0.10 0.09 0.04 28 1 -0.14 -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 -0.01 0.01 -0.12 0.33 -0.11 -0.02 0.06 -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 0.09 -0.02 34 1 -0.03 -0.01 0.02 0.27 0.06 -0.25 0.05 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 -0.02 -0.01 0.00 -0.01 0.00 0.04 0.11 0.02 43 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.04 -0.04 -0.04 44 6 0.01 0.01 -0.01 0.01 0.00 0.00 -0.07 -0.03 0.03 45 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.09 0.00 0.05 46 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.11 -0.13 0.01 47 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.07 -0.02 -0.05 48 1 -0.01 0.03 0.02 -0.01 0.01 0.01 0.06 -0.14 -0.10 49 6 0.00 -0.02 0.00 0.00 -0.01 0.00 0.03 0.08 0.02 50 1 -0.03 0.04 0.03 -0.01 0.02 0.02 0.13 -0.19 -0.16 51 1 0.03 0.03 -0.01 0.02 0.01 0.00 -0.17 -0.15 0.04 52 1 0.02 0.08 0.02 0.01 0.04 0.01 -0.08 -0.38 -0.11 53 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.08 0.05 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.06 55 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 -0.03 0.02 56 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.06 57 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.13 -0.10 -0.02 58 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 -0.01 -0.06 59 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.10 -0.11 60 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 0.06 0.04 61 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.07 -0.14 -0.21 62 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.21 -0.12 0.02 63 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.17 -0.29 -0.21 145 146 147 A A A Frequencies -- 1503.8546 1518.5919 1539.5040 Red. masses -- 1.0670 1.0865 2.2092 Frc consts -- 1.4218 1.4762 3.0849 IR Inten -- 20.6159 9.7548 2.5786 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 0.02 0.10 -0.12 0.06 -0.38 0.58 0.00 0.00 0.00 18 1 0.09 -0.08 -0.11 -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 0.01 -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 -0.16 0.22 0.07 -0.05 0.08 0.00 0.00 0.00 24 1 0.41 0.16 -0.14 0.12 0.01 -0.06 0.00 0.01 0.00 25 1 -0.14 0.22 -0.22 -0.04 0.05 -0.03 0.00 0.00 -0.01 26 1 -0.16 0.23 -0.11 -0.04 0.04 -0.04 -0.01 -0.02 -0.01 27 1 0.25 -0.31 0.05 0.05 -0.06 0.00 0.02 -0.01 -0.01 28 1 0.42 0.21 -0.07 0.08 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 -0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.02 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 45 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.06 0.03 46 1 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.24 0.11 -0.10 47 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 48 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.14 -0.05 -0.10 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.03 -0.03 50 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.14 -0.06 -0.11 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.22 0.10 -0.09 52 1 -0.01 -0.04 -0.01 0.00 -0.01 0.00 0.07 0.07 -0.01 53 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.09 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.09 0.06 -0.01 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.07 56 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.07 -0.10 57 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.12 0.15 58 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.12 0.06 -0.02 59 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.21 0.08 0.27 60 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.02 0.07 61 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.21 0.10 0.27 62 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.39 -0.13 0.14 63 1 -0.02 -0.04 -0.03 0.00 0.00 0.00 -0.12 -0.06 0.02 148 149 150 A A A Frequencies -- 1550.3767 1638.4703 1653.1830 Red. masses -- 2.3030 4.6712 5.3882 Frc consts -- 3.2615 7.3885 8.6763 IR Inten -- 10.5491 88.8607 6.9600 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 -0.22 -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 -0.11 0.02 0.07 -0.04 0.08 0.05 0.04 0.18 0.06 43 6 0.07 0.07 -0.01 -0.09 -0.06 0.03 -0.10 -0.11 0.01 44 6 0.02 -0.08 -0.04 0.01 -0.07 -0.04 0.02 -0.12 -0.07 45 6 0.06 -0.10 -0.08 0.04 0.07 0.00 0.01 0.12 0.05 46 1 -0.36 -0.14 0.16 0.14 0.06 -0.06 0.18 0.03 -0.11 47 6 0.12 0.08 -0.04 0.08 0.10 -0.01 0.08 0.13 0.01 48 1 -0.29 0.14 0.22 -0.17 0.07 0.12 -0.20 0.05 0.13 49 6 -0.07 0.02 0.05 -0.06 -0.15 -0.03 -0.06 -0.22 -0.06 50 1 -0.27 0.15 0.22 0.04 0.08 0.01 0.13 0.05 -0.05 51 1 -0.36 -0.16 0.15 -0.12 0.01 0.08 -0.14 0.03 0.10 52 1 -0.11 -0.04 0.05 0.03 0.23 0.08 0.06 0.30 0.09 53 6 -0.07 0.00 0.06 0.00 -0.08 -0.11 0.11 0.17 0.10 54 6 0.04 0.03 0.01 0.10 0.06 -0.01 -0.12 -0.10 -0.02 55 6 0.00 -0.03 -0.04 0.00 0.07 0.08 0.00 -0.10 -0.12 56 6 0.02 -0.04 -0.06 -0.05 -0.07 -0.04 0.02 0.11 0.11 57 1 -0.18 -0.05 0.08 -0.15 -0.04 0.07 0.17 0.01 -0.12 58 6 0.07 0.04 -0.01 -0.10 -0.09 -0.03 0.10 0.11 0.05 59 1 -0.13 0.06 0.18 0.15 -0.04 -0.20 -0.16 0.01 0.15 60 6 -0.04 0.00 0.03 0.10 0.15 0.09 -0.11 -0.19 -0.14 61 1 -0.12 0.07 0.17 -0.09 -0.06 0.00 0.16 0.02 -0.09 62 1 -0.20 -0.06 0.08 0.11 -0.02 -0.10 -0.12 0.04 0.13 63 1 -0.05 0.00 0.04 -0.11 -0.21 -0.16 0.15 0.25 0.17 151 152 153 A A A Frequencies -- 1665.1768 1674.4759 1678.5352 Red. masses -- 5.1832 5.7006 5.5856 Frc consts -- 8.4677 9.4173 9.2721 IR Inten -- 96.9789 13.8253 7.5848 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 -0.02 -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 -0.08 -0.20 -0.04 0.05 0.00 -0.03 -0.19 0.01 0.11 43 6 0.03 0.10 0.02 -0.07 -0.02 0.04 0.26 0.07 -0.13 44 6 -0.04 0.12 0.08 -0.07 0.02 0.05 0.22 -0.09 -0.17 45 6 0.05 -0.13 -0.09 0.06 -0.02 -0.04 -0.20 0.07 0.15 46 1 -0.10 0.05 0.09 0.09 0.07 -0.03 -0.32 -0.23 0.09 47 6 -0.02 -0.09 -0.03 0.07 0.02 -0.04 -0.23 -0.05 0.12 48 1 0.12 0.00 -0.08 0.06 -0.08 -0.07 -0.22 0.27 0.24 49 6 0.02 0.19 0.07 -0.03 0.00 0.02 0.11 -0.01 -0.07 50 1 -0.16 0.03 0.11 -0.03 0.06 0.05 0.12 -0.20 -0.16 51 1 0.07 -0.06 -0.07 -0.07 -0.06 0.02 0.22 0.19 -0.05 52 1 -0.08 -0.22 -0.05 -0.04 0.00 0.02 0.12 0.00 -0.08 53 6 0.10 0.12 0.04 -0.16 0.00 0.13 -0.04 0.01 0.04 54 6 -0.04 -0.06 -0.03 0.26 0.05 -0.14 0.07 0.01 -0.04 55 6 0.00 -0.06 -0.07 0.19 -0.06 -0.22 0.05 -0.02 -0.07 56 6 -0.01 0.07 0.09 -0.18 0.06 0.20 -0.05 0.02 0.06 57 1 0.06 -0.02 -0.08 -0.33 -0.19 0.05 -0.09 -0.06 0.01 58 6 0.03 0.05 0.03 -0.24 -0.04 0.13 -0.07 -0.01 0.04 59 1 -0.06 -0.01 0.01 -0.11 0.19 0.33 -0.04 0.05 0.09 60 6 -0.04 -0.10 -0.08 0.10 0.00 -0.08 0.03 -0.01 -0.03 61 1 0.10 -0.02 -0.09 0.07 -0.17 -0.24 0.03 -0.05 -0.08 62 1 -0.04 0.03 0.06 0.27 0.16 -0.01 0.07 0.05 0.00 63 1 0.08 0.11 0.06 0.12 -0.01 -0.09 0.04 0.00 -0.02 154 155 156 A A A Frequencies -- 3027.5753 3055.8764 3062.7644 Red. masses -- 1.0831 1.0356 1.0363 Frc consts -- 5.8494 5.6979 5.7274 IR Inten -- 49.2983 17.7934 19.3438 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 0.00 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 0.11 0.04 -0.03 -0.02 -0.01 0.00 34 1 0.00 0.00 0.00 -0.13 0.08 -0.10 0.02 -0.01 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 -- 3063.1655 3070.9404 3071.5178 Red. masses -- 1.0364 1.0369 1.0651 Frc consts -- 5.7297 5.7613 5.9202 IR Inten -- 33.4347 12.8431 71.9411 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 -0.02 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 -0.11 -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 0.15 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 -- 3086.0608 3138.1509 3141.0593 Red. masses -- 1.0619 1.1031 1.1034 Frc consts -- 5.9583 6.4007 6.4143 IR Inten -- 45.4236 1.3187 41.7984 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 -0.50 -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 -0.07 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 -- 3142.8077 3144.4987 3146.6365 Red. masses -- 1.1033 1.1028 1.1014 Frc consts -- 6.4209 6.4248 6.4250 IR Inten -- 15.5601 58.1813 26.2063 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 0.03 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 -- 3154.6919 3157.9467 3158.1186 Red. masses -- 1.1026 1.0922 1.0982 Frc consts -- 6.4654 6.4172 6.4536 IR Inten -- 33.2062 19.3682 4.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 -0.01 -0.03 0.07 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.06 -0.01 0.02 -0.05 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 0.00 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 -0.26 0.38 0.25 0.35 -0.51 -0.34 18 1 0.00 -0.02 0.01 -0.02 0.21 -0.16 0.03 -0.28 0.21 19 1 0.00 -0.01 0.02 0.12 -0.25 0.75 0.09 -0.19 0.56 20 1 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.00 0.01 21 1 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.14 -0.01 -0.15 -0.01 0.00 0.01 0.01 0.00 0.00 24 1 -0.03 0.02 -0.06 0.01 -0.01 0.03 -0.02 0.01 -0.04 25 1 0.12 0.10 0.04 0.01 0.01 0.00 -0.02 -0.02 -0.01 26 1 0.36 0.01 -0.40 0.01 0.00 -0.01 -0.02 0.00 0.02 27 1 0.54 0.50 0.20 0.01 0.01 0.00 -0.03 -0.03 -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 0.01 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -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 0.01 0.00 0.00 0.01 0.00 33 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 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 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 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 0.00 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 0.01 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 0.00 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 -- 3159.4181 3165.7435 3176.1828 Red. masses -- 1.1033 1.1028 1.1020 Frc consts -- 6.4885 6.5118 6.5503 IR Inten -- 36.6401 14.0897 9.1584 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 0.00 0.00 0.03 -0.05 -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 0.00 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 0.04 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 -- 3189.2515 3194.8601 3195.7327 Red. masses -- 1.0885 1.0867 1.0889 Frc consts -- 6.5229 6.5350 6.5523 IR Inten -- 4.0820 1.9138 7.6508 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 0.20 0.14 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.06 -0.03 0.00 0.00 0.00 -0.01 0.04 0.02 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 45 6 0.02 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 -0.18 0.64 0.37 0.00 -0.01 0.00 0.12 -0.41 -0.24 47 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 48 1 -0.06 -0.08 0.00 -0.01 -0.01 0.00 -0.19 -0.25 0.01 49 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.04 0.00 0.02 50 1 -0.30 -0.39 0.01 0.00 0.00 0.00 -0.05 -0.06 0.00 51 1 -0.05 0.18 0.11 0.00 0.01 0.00 -0.13 0.48 0.28 52 1 0.29 -0.02 -0.18 0.00 0.00 0.00 0.43 -0.03 -0.27 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 0.03 0.03 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 -0.03 -0.03 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 -0.35 -0.41 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.06 0.05 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.41 0.34 0.08 -0.01 -0.01 0.00 62 1 0.00 0.00 0.00 0.01 -0.24 -0.28 0.00 0.01 0.01 63 1 0.00 0.00 0.00 -0.41 0.02 0.32 0.01 0.00 -0.01 175 176 177 A A A Frequencies -- 3199.1517 3200.9319 3204.7679 Red. masses -- 1.0905 1.0898 1.0916 Frc consts -- 6.5755 6.5786 6.6056 IR Inten -- 11.5469 1.8587 4.2377 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 -0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 44 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 45 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 46 1 -0.04 0.15 0.09 0.00 0.00 0.00 -0.07 0.25 0.15 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 48 1 -0.11 -0.15 0.01 0.00 0.00 0.00 -0.23 -0.31 0.01 49 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.01 50 1 0.09 0.12 -0.01 0.00 0.00 0.00 0.33 0.42 -0.02 51 1 0.02 -0.06 -0.03 0.00 0.00 0.00 -0.12 0.44 0.26 52 1 -0.24 0.01 0.15 0.00 0.00 0.00 -0.27 0.01 0.17 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 -0.04 -0.04 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 -0.01 0.42 0.50 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 59 1 0.02 0.02 0.00 0.11 0.09 0.02 -0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 61 1 -0.02 -0.01 0.00 -0.14 -0.12 -0.03 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.01 -0.36 -0.43 0.00 0.00 0.00 63 1 0.01 0.00 -0.01 -0.35 0.01 0.28 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3210.0627 3213.3786 3220.1982 Red. masses -- 1.0936 1.0951 1.0980 Frc consts -- 6.6397 6.6623 6.7082 IR Inten -- 25.5407 37.7736 36.2783 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 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.05 0.17 0.10 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 0.01 0.00 0.36 0.48 -0.02 0.03 0.04 0.00 49 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.36 0.46 -0.02 -0.01 -0.02 0.00 51 1 0.00 0.00 0.00 -0.03 0.08 0.05 -0.01 0.04 0.02 52 1 0.00 0.00 0.00 0.40 -0.03 -0.25 -0.03 0.00 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 0.02 0.03 0.00 0.00 0.00 0.00 0.02 0.02 55 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 56 6 0.03 0.03 0.00 0.00 0.00 0.00 0.05 0.04 0.01 57 1 0.01 -0.27 -0.32 0.00 0.00 0.00 0.01 -0.20 -0.24 58 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.02 59 1 0.16 0.13 0.03 0.00 0.00 0.00 -0.19 -0.16 -0.04 60 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.04 0.00 -0.03 61 1 -0.36 -0.30 -0.06 0.01 0.00 0.00 -0.50 -0.41 -0.09 62 1 0.01 -0.40 -0.47 0.00 0.01 0.01 0.00 0.16 0.19 63 1 0.32 -0.01 -0.25 0.00 0.00 0.00 -0.45 0.02 0.35 181 182 183 A A A Frequencies -- 3221.2314 3232.2355 3243.1571 Red. masses -- 1.0984 1.0937 1.0875 Frc consts -- 6.7151 6.7323 6.7395 IR Inten -- 27.8700 6.7498 14.5650 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 -0.32 -0.21 -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 -0.05 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.07 -0.04 0.00 -0.02 -0.01 -0.01 0.03 0.02 47 6 0.01 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.35 0.46 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.19 -0.25 0.01 0.00 0.00 0.00 0.01 0.01 0.00 51 1 -0.13 0.48 0.28 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.39 0.02 0.24 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 -0.06 -0.05 -0.01 -0.03 -0.02 0.00 56 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 57 1 0.00 0.02 0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 -0.01 59 1 0.02 0.02 0.00 0.64 0.53 0.13 0.30 0.25 0.06 60 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 61 1 0.04 0.03 0.01 -0.07 -0.06 -0.01 -0.01 -0.01 0.00 62 1 0.00 -0.01 -0.02 -0.01 0.20 0.24 0.00 0.05 0.06 63 1 0.03 0.00 -0.03 -0.11 0.00 0.09 -0.02 0.00 0.01 ------------------- - 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 0.00690 Y -0.01592 0.99340 0.11359 Z -0.00512 -0.11368 0.99350 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 0.11442 0.10675 1 imaginary frequencies ignored. Zero-point vibrational energy 1369486.5 (Joules/Mol) 327.31513 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.28 54.87 67.19 71.11 74.35 (Kelvin) 82.54 97.32 116.52 123.48 143.97 160.87 187.16 205.28 218.94 241.78 287.00 296.11 308.94 323.40 326.99 355.45 364.85 368.99 401.68 413.01 416.21 446.95 469.79 491.25 504.41 532.61 543.93 553.88 566.36 577.39 594.41 602.07 623.09 663.43 677.00 690.32 731.27 741.38 751.52 783.10 795.92 833.61 890.93 909.47 913.86 919.16 938.49 945.45 967.26 1008.57 1030.35 1076.11 1108.50 1136.95 1168.61 1175.57 1192.36 1216.79 1231.33 1255.70 1263.35 1267.31 1271.17 1276.92 1291.26 1295.62 1323.35 1349.87 1353.34 1361.74 1377.64 1390.08 1422.13 1430.21 1440.02 1444.33 1449.14 1457.09 1458.67 1465.30 1472.87 1473.10 1474.41 1482.40 1495.25 1526.85 1532.68 1539.83 1566.14 1587.83 1612.70 1617.64 1647.63 1650.95 1660.22 1702.58 1707.17 1708.26 1724.84 1745.63 1749.37 1756.65 1768.60 1786.94 1793.78 1802.35 1808.44 1839.04 1846.19 1879.91 1881.46 1910.68 1914.78 1917.67 1935.99 1948.22 1963.38 1977.92 1991.15 1998.92 2011.03 2019.78 2033.76 2034.09 2048.04 2049.81 2052.22 2059.89 2117.61 2124.51 2125.14 2126.89 2136.24 2143.64 2145.37 2153.35 2156.57 2157.32 2163.71 2184.91 2215.00 2230.64 2357.39 2378.56 2395.81 2409.19 2415.03 4356.00 4396.72 4406.63 4407.21 4418.39 4419.22 4440.15 4515.09 4519.28 4521.79 4524.23 4527.30 4538.89 4543.58 4543.82 4545.69 4554.79 4569.81 4588.62 4596.69 4597.94 4602.86 4605.42 4610.94 4618.56 4623.33 4633.14 4634.63 4650.46 4666.17 Zero-point correction= 0.521610 (Hartree/Particle) Thermal correction to Energy= 0.550895 Thermal correction to Enthalpy= 0.551840 Thermal correction to Gibbs Free Energy= 0.462665 Sum of electronic and zero-point Energies= -1534.641092 Sum of electronic and thermal Energies= -1534.611806 Sum of electronic and thermal Enthalpies= -1534.610862 Sum of electronic and thermal Free Energies= -1534.700037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.692 117.042 187.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.267 Vibrational 343.915 111.080 107.188 Vibration 1 0.594 1.984 5.824 Vibration 2 0.594 1.982 5.354 Vibration 3 0.595 1.979 4.952 Vibration 4 0.595 1.978 4.840 Vibration 5 0.596 1.977 4.752 Vibration 6 0.596 1.975 4.546 Vibration 7 0.598 1.970 4.221 Vibration 8 0.600 1.962 3.867 Vibration 9 0.601 1.959 3.753 Vibration 10 0.604 1.949 3.453 Vibration 11 0.607 1.940 3.237 Vibration 12 0.612 1.923 2.945 Vibration 13 0.616 1.911 2.768 Vibration 14 0.619 1.900 2.645 Vibration 15 0.625 1.882 2.457 Vibration 16 0.638 1.841 2.138 Vibration 17 0.640 1.832 2.081 Vibration 18 0.645 1.819 2.003 Vibration 19 0.649 1.803 1.920 Vibration 20 0.651 1.799 1.900 Vibration 21 0.661 1.768 1.752 Vibration 22 0.665 1.757 1.706 Vibration 23 0.666 1.752 1.686 Vibration 24 0.680 1.712 1.539 Vibration 25 0.684 1.698 1.491 Vibration 26 0.686 1.694 1.478 Vibration 27 0.699 1.653 1.359 Vibration 28 0.710 1.622 1.277 Vibration 29 0.721 1.593 1.205 Vibration 30 0.727 1.574 1.164 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 0.777 1.442 0.916 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 0.863 1.232 0.638 Vibration 43 0.870 1.216 0.621 Vibration 44 0.877 1.201 0.605 Vibration 45 0.899 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 0.154704-212 -212.810498 -490.014281 Total V=0 0.129679D+28 27.112869 62.429689 Vib (Bot) 0.216088-228 -228.665369 -526.521470 Vib (Bot) 1 0.688324D+01 0.837793 1.929089 Vib (Bot) 2 0.542604D+01 0.734483 1.691210 Vib (Bot) 3 0.442804D+01 0.646211 1.487957 Vib (Bot) 4 0.418267D+01 0.621454 1.430951 Vib (Bot) 5 0.399972D+01 0.602029 1.386223 Vib (Bot) 6 0.360059D+01 0.556373 1.281097 Vib (Bot) 7 0.305009D+01 0.484313 1.115172 Vib (Bot) 8 0.254260D+01 0.405279 0.933189 Vib (Bot) 9 0.239732D+01 0.379726 0.874352 Vib (Bot) 10 0.205098D+01 0.311961 0.718317 Vib (Bot) 11 0.183103D+01 0.262695 0.604877 Vib (Bot) 12 0.156714D+01 0.195109 0.449255 Vib (Bot) 13 0.142410D+01 0.153541 0.353541 Vib (Bot) 14 0.133167D+01 0.124397 0.286435 Vib (Bot) 15 0.120001D+01 0.079184 0.182328 Vib (Bot) 16 0.999794D+00 -0.000089 -0.000206 Vib (Bot) 17 0.966654D+00 -0.014729 -0.033915 Vib (Bot) 18 0.923227D+00 -0.034692 -0.079880 Vib (Bot) 19 0.878241D+00 -0.056386 -0.129835 Vib (Bot) 20 0.867655D+00 -0.061653 -0.141961 Vib (Bot) 21 0.791103D+00 -0.101767 -0.234327 Vib (Bot) 22 0.768332D+00 -0.114451 -0.263534 Vib (Bot) 23 0.758664D+00 -0.119950 -0.276196 Vib (Bot) 24 0.688949D+00 -0.161813 -0.372588 Vib (Bot) 25 0.667248D+00 -0.175713 -0.404594 Vib (Bot) 26 0.661320D+00 -0.179588 -0.413517 Vib (Bot) 27 0.608475D+00 -0.215757 -0.496799 Vib (Bot) 28 0.573460D+00 -0.241497 -0.556068 Vib (Bot) 29 0.543341D+00 -0.264928 -0.610019 Vib (Bot) 30 0.526065D+00 -0.278961 -0.642330 Vib (Bot) 31 0.491752D+00 -0.308253 -0.709780 Vib (Bot) 32 0.478913D+00 -0.319743 -0.736235 Vib (Bot) 33 0.468027D+00 -0.329729 -0.759229 Vib (Bot) 34 0.454883D+00 -0.342100 -0.787715 Vib (Bot) 35 0.443716D+00 -0.352895 -0.812570 Vib (Bot) 36 0.427238D+00 -0.369330 -0.850415 Vib (Bot) 37 0.420099D+00 -0.376648 -0.867265 Vib (Bot) 38 0.401365D+00 -0.396460 -0.912884 Vib (Bot) 39 0.368530D+00 -0.433527 -0.998232 Vib (Bot) 40 0.358308D+00 -0.445743 -1.026362 Vib (Bot) 41 0.348637D+00 -0.457626 -1.053723 Vib (Bot) 42 0.320984D+00 -0.493516 -1.136364 Vib (Bot) 43 0.314605D+00 -0.502234 -1.156437 Vib (Bot) 44 0.308363D+00 -0.510937 -1.176476 Vib (Bot) 45 0.289908D+00 -0.537740 -1.238192 Vib (Bot) 46 0.282813D+00 -0.548501 -1.262970 Vib (Bot) 47 0.263165D+00 -0.579771 -1.334973 Vib (Bot) 48 0.236357D+00 -0.626432 -1.442414 Vib (V=0) 0.181134D+12 11.257999 25.922501 Vib (V=0) 1 0.740138D+01 0.869312 2.001666 Vib (V=0) 2 0.594903D+01 0.774446 1.783228 Vib (V=0) 3 0.495618D+01 0.695147 1.600635 Vib (V=0) 4 0.471245D+01 0.673247 1.550209 Vib (V=0) 5 0.453085D+01 0.656179 1.510909 Vib (V=0) 6 0.413514D+01 0.616490 1.419521 Vib (V=0) 7 0.359080D+01 0.555192 1.278376 Vib (V=0) 8 0.309130D+01 0.490141 1.128592 Vib (V=0) 9 0.294891D+01 0.469661 1.081435 Vib (V=0) 10 0.261105D+01 0.416814 0.959751 Vib (V=0) 11 0.239807D+01 0.379862 0.874663 Vib (V=0) 12 0.214497D+01 0.331422 0.763128 Vib (V=0) 13 0.200933D+01 0.303050 0.697799 Vib (V=0) 14 0.192245D+01 0.283854 0.653598 Vib (V=0) 15 0.180001D+01 0.255274 0.587790 Vib (V=0) 16 0.161785D+01 0.208938 0.481098 Vib (V=0) 17 0.158831D+01 0.200935 0.462671 Vib (V=0) 18 0.154993D+01 0.190311 0.438208 Vib (V=0) 19 0.151060D+01 0.179149 0.412505 Vib (V=0) 20 0.150141D+01 0.176500 0.406406 Vib (V=0) 21 0.143587D+01 0.157114 0.361768 Vib (V=0) 22 0.141670D+01 0.151277 0.348328 Vib (V=0) 23 0.140861D+01 0.148791 0.342603 Vib (V=0) 24 0.135126D+01 0.130740 0.301041 Vib (V=0) 25 0.133380D+01 0.125090 0.288031 Vib (V=0) 26 0.132906D+01 0.123545 0.284474 Vib (V=0) 27 0.128755D+01 0.109766 0.252745 Vib (V=0) 28 0.126083D+01 0.100655 0.231767 Vib (V=0) 29 0.123839D+01 0.092857 0.213812 Vib (V=0) 30 0.122577D+01 0.088410 0.203571 Vib (V=0) 31 0.120130D+01 0.079651 0.183404 Vib (V=0) 32 0.119236D+01 0.076406 0.175932 Vib (V=0) 33 0.118487D+01 0.073671 0.169635 Vib (V=0) 34 0.117596D+01 0.070392 0.162083 Vib (V=0) 35 0.116849D+01 0.067626 0.155716 Vib (V=0) 36 0.115767D+01 0.063585 0.146411 Vib (V=0) 37 0.115306D+01 0.061851 0.142416 Vib (V=0) 38 0.114117D+01 0.057349 0.132051 Vib (V=0) 39 0.112114D+01 0.049660 0.114346 Vib (V=0) 40 0.111513D+01 0.047325 0.108971 Vib (V=0) 41 0.110955D+01 0.045146 0.103952 Vib (V=0) 42 0.109416D+01 0.039082 0.089991 Vib (V=0) 43 0.109074D+01 0.037722 0.086858 Vib (V=0) 44 0.108744D+01 0.036406 0.083828 Vib (V=0) 45 0.107797D+01 0.032606 0.075077 Vib (V=0) 46 0.107444D+01 0.031183 0.071801 Vib (V=0) 47 0.106503D+01 0.027361 0.063001 Vib (V=0) 48 0.105305D+01 0.022449 0.051691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.188168D+08 7.274546 16.750260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000404 0.000001503 -0.000002659 2 8 0.000000948 -0.000001066 -0.000003575 3 6 0.000001325 0.000000126 -0.000000444 4 8 0.000001723 -0.000007641 -0.000007439 5 6 -0.000000784 0.000000121 -0.000000018 6 8 -0.000001508 -0.000000447 0.000003108 7 6 0.000000433 -0.000000878 0.000000518 8 8 -0.000000440 0.000000696 0.000000862 9 6 0.000000864 0.000000136 -0.000001309 10 8 -0.000000222 0.000000398 -0.000003287 11 6 0.000002301 -0.000000632 -0.000003958 12 6 0.000002321 -0.000000901 -0.000003137 13 6 0.000000869 -0.000000160 -0.000003343 14 6 -0.000001124 0.000001000 0.000001903 15 6 -0.000000136 -0.000000191 0.000002351 16 6 0.000000447 0.000001956 0.000000249 17 1 0.000000884 0.000001960 -0.000000859 18 1 -0.000000158 0.000000404 -0.000001551 19 1 0.000000499 0.000000723 0.000001549 20 1 0.000000786 -0.000000464 0.000000338 21 1 -0.000000188 -0.000000743 -0.000000928 22 1 0.000000615 -0.000000269 0.000000306 23 1 0.000001094 -0.000000345 -0.000001557 24 1 0.000000809 -0.000000068 -0.000000958 25 1 0.000001008 -0.000000040 -0.000001817 26 1 0.000001603 -0.000000676 -0.000001906 27 1 0.000001078 -0.000000172 -0.000001923 28 1 0.000000148 -0.000001701 -0.000001272 29 1 -0.000000309 -0.000000891 0.000001262 30 1 -0.000000173 0.000000006 0.000001249 31 1 0.000000136 -0.000000303 0.000001090 32 1 -0.000000814 -0.000002206 0.000000997 33 1 -0.000004786 0.000002548 0.000001667 34 1 -0.000000277 0.000001305 0.000000653 35 8 0.000004147 0.000007686 0.000002221 36 6 0.000021301 -0.000023815 -0.000001513 37 1 0.000000815 -0.000006529 0.000001112 38 6 -0.000022945 0.000020759 0.000001467 39 6 -0.000000739 -0.000000856 0.000004283 40 8 -0.000004056 0.000000445 -0.000000140 41 1 -0.000003870 0.000007008 -0.000004764 42 6 -0.000002132 0.000004241 -0.000001298 43 6 -0.000003301 0.000000576 0.000000394 44 6 -0.000003926 0.000000023 0.000003499 45 6 0.000002880 0.000004020 -0.000004301 46 1 -0.000001006 0.000000732 -0.000001431 47 6 -0.000000368 0.000004853 -0.000001743 48 1 -0.000003648 0.000002635 0.000001247 49 6 -0.000000378 0.000000741 -0.000000188 50 1 0.000001943 -0.000000036 -0.000001048 51 1 -0.000001177 0.000000703 0.000000360 52 1 0.000002419 0.000001211 -0.000001832 53 6 0.000000942 0.000000966 -0.000003065 54 6 -0.000002752 -0.000000885 0.000003985 55 6 -0.000000812 -0.000010661 0.000003539 56 6 0.000001256 0.000001633 -0.000002005 57 1 -0.000000192 0.000005486 -0.000003589 58 6 0.000003681 -0.000005101 0.000000834 59 1 0.000002228 0.000007179 0.000009830 60 6 -0.000000654 -0.000007810 0.000009269 61 1 -0.000001059 0.000001466 0.000001208 62 1 0.000000990 -0.000006987 0.000005403 63 1 0.000001036 -0.000002770 0.000002103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023815 RMS 0.000004230 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 --- -0.12497 0.00018 0.00022 0.00033 0.00045 Eigenvalues --- 0.00049 0.00057 0.00087 0.00103 0.00119 Eigenvalues --- 0.00150 0.00170 0.00185 0.00215 0.00249 Eigenvalues --- 0.00276 0.00300 0.00351 0.00447 0.00466 Eigenvalues --- 0.00621 0.00762 0.00825 0.00869 0.00921 Eigenvalues --- 0.01171 0.01224 0.01433 0.01470 0.01528 Eigenvalues --- 0.01612 0.01681 0.01896 0.01950 0.02410 Eigenvalues --- 0.02612 0.02766 0.03039 0.03105 0.03188 Eigenvalues --- 0.03306 0.03396 0.03521 0.03782 0.04179 Eigenvalues --- 0.04530 0.04683 0.05070 0.05081 0.05126 Eigenvalues --- 0.05260 0.05302 0.05345 0.05474 0.05538 Eigenvalues --- 0.05642 0.05916 0.05926 0.06079 0.06298 Eigenvalues --- 0.06322 0.06463 0.06585 0.06762 0.06965 Eigenvalues --- 0.07197 0.07500 0.07579 0.07730 0.08180 Eigenvalues --- 0.08331 0.08883 0.08915 0.09512 0.09600 Eigenvalues --- 0.09729 0.09925 0.10352 0.10363 0.10378 Eigenvalues --- 0.10538 0.10636 0.10712 0.11238 0.11564 Eigenvalues --- 0.11846 0.12087 0.12349 0.12766 0.13155 Eigenvalues --- 0.13249 0.13795 0.14612 0.14970 0.15573 Eigenvalues --- 0.16022 0.17725 0.17847 0.18362 0.18545 Eigenvalues --- 0.18634 0.19766 0.20164 0.20555 0.20665 Eigenvalues --- 0.20694 0.21211 0.21959 0.22362 0.22427 Eigenvalues --- 0.23328 0.23653 0.24530 0.24961 0.25662 Eigenvalues --- 0.26253 0.26996 0.29826 0.30745 0.33262 Eigenvalues --- 0.34189 0.36534 0.37761 0.37960 0.41057 Eigenvalues --- 0.42875 0.44287 0.44632 0.45431 0.46024 Eigenvalues --- 0.49141 0.50214 0.53194 0.55323 0.56825 Eigenvalues --- 0.56964 0.58024 0.60026 0.61534 0.63191 Eigenvalues --- 0.64542 0.66827 0.68545 0.68644 0.69121 Eigenvalues --- 0.72349 0.74699 0.75827 0.76312 0.78664 Eigenvalues --- 0.78839 0.79272 0.79452 0.80779 0.81146 Eigenvalues --- 0.83088 0.83799 0.83910 0.84953 0.85337 Eigenvalues --- 0.85692 0.85913 0.86926 0.87694 0.88622 Eigenvalues --- 0.89708 0.90124 0.91081 0.93582 0.95003 Eigenvalues --- 0.98563 1.01676 1.02170 1.02964 1.10765 Eigenvalues --- 1.10979 1.13553 1.14241 1.25093 1.30502 Eigenvalues --- 1.30622 1.30826 1.33188 Eigenvectors required to have negative eigenvalues: Z40 X40 Y40 Z36 Y35 1 0.69052 0.33950 0.32169 -0.22892 -0.21931 X35 Z39 X38 Y36 Z38 1 -0.19847 -0.19136 -0.17980 -0.17838 -0.14001 Angle between quadratic step and forces= 84.91 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000013 -0.000002 -0.000017 0.000002 0.000004 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.58908 0.00000 0.00000 0.00007 0.00005 -2.58903 Y1 4.10318 0.00000 0.00000 0.00003 0.00002 4.10320 Z1 1.74610 0.00000 0.00000 -0.00087 -0.00087 1.74522 X2 -3.96594 0.00000 0.00000 0.00007 0.00004 -3.96590 Y2 4.71059 0.00000 0.00000 -0.00065 -0.00067 4.70992 Z2 -0.47853 0.00000 0.00000 -0.00105 -0.00105 -0.47958 X3 0.00083 0.00000 0.00000 0.00012 0.00010 0.00092 Y3 3.22803 0.00000 0.00000 -0.00014 -0.00014 3.22788 Z3 0.78706 0.00000 0.00000 -0.00061 -0.00063 0.78643 X4 -0.26139 0.00000 0.00000 0.00024 0.00021 -0.26118 Y4 3.19560 -0.00001 0.00000 -0.00050 -0.00050 3.19510 Z4 -1.85090 -0.00001 0.00000 -0.00066 -0.00068 -1.85158 X5 3.43075 0.00000 0.00000 0.00008 0.00007 3.43081 Y5 -0.07690 0.00000 0.00000 -0.00026 -0.00025 -0.07715 Z5 0.56706 0.00000 0.00000 0.00018 0.00015 0.56721 X6 4.64396 0.00000 0.00000 -0.00009 -0.00008 4.64388 Y6 -2.02341 0.00000 0.00000 -0.00014 -0.00013 -2.02354 Z6 1.91310 0.00000 0.00000 0.00050 0.00046 1.91356 X7 5.33332 0.00000 0.00000 0.00011 0.00010 5.33342 Y7 2.09641 0.00000 0.00000 -0.00029 -0.00027 2.09614 Z7 0.68939 0.00000 0.00000 0.00010 0.00006 0.68945 X8 6.42238 0.00000 0.00000 -0.00014 -0.00015 6.42223 Y8 1.71213 0.00000 0.00000 -0.00003 -0.00001 1.71212 Z8 3.10581 0.00000 0.00000 0.00026 0.00021 3.10603 X9 4.21228 0.00000 0.00000 0.00021 0.00018 4.21246 Y9 4.71726 0.00000 0.00000 -0.00031 -0.00029 4.71697 Z9 0.41933 0.00000 0.00000 -0.00041 -0.00044 0.41889 X10 1.82438 0.00000 0.00000 0.00008 0.00005 1.82443 Y10 4.99913 0.00000 0.00000 -0.00006 -0.00005 4.99908 Z10 1.61194 0.00000 0.00000 -0.00074 -0.00077 1.61118 X11 -1.17866 0.00000 0.00000 0.00019 0.00013 -1.17853 Y11 7.64490 0.00000 0.00000 -0.00048 -0.00048 7.64442 Z11 -2.64598 0.00000 0.00000 -0.00073 -0.00074 -2.64672 X12 -3.45087 0.00000 0.00000 0.00046 0.00040 -3.45046 Y12 4.14663 0.00000 0.00000 -0.00040 -0.00042 4.14621 Z12 -4.93415 0.00000 0.00000 -0.00102 -0.00102 -4.93517 X13 -2.21574 0.00000 0.00000 0.00024 0.00020 -2.21554 Y13 4.96089 0.00000 0.00000 -0.00052 -0.00053 4.96036 Z13 -2.48837 0.00000 0.00000 -0.00087 -0.00088 -2.48925 X14 6.60901 0.00000 0.00000 -0.00017 -0.00016 6.60885 Y14 -0.94231 0.00000 0.00000 -0.00001 0.00002 -0.94229 Z14 3.44664 0.00000 0.00000 0.00051 0.00046 3.44711 X15 9.13757 0.00000 0.00000 -0.00010 -0.00009 9.13748 Y15 -1.92695 0.00000 0.00000 -0.00008 -0.00005 -1.92699 Z15 2.48819 0.00000 0.00000 0.00074 0.00069 2.48888 X16 6.14873 0.00000 0.00000 -0.00035 -0.00033 6.14840 Y16 -1.54192 0.00000 0.00000 0.00022 0.00024 -1.54168 Z16 6.20595 0.00000 0.00000 0.00052 0.00048 6.20643 X17 -3.58062 0.00000 0.00000 0.00012 0.00010 -3.58052 Y17 2.60374 0.00000 0.00000 0.00029 0.00027 2.60401 Z17 2.74845 0.00000 0.00000 -0.00045 -0.00045 2.74800 X18 -2.35806 0.00000 0.00000 0.00001 -0.00001 -2.35807 Y18 5.74889 0.00000 0.00000 0.00038 0.00037 5.74925 Z18 2.96913 0.00000 0.00000 -0.00132 -0.00133 2.96780 X19 3.10726 0.00000 0.00000 0.00029 0.00027 3.10753 Y19 -0.67075 0.00000 0.00000 -0.00044 -0.00043 -0.67119 Z19 -1.37583 0.00000 0.00000 0.00022 0.00019 -1.37564 X20 6.76937 0.00000 0.00000 0.00027 0.00024 6.76962 Y20 1.85400 0.00000 0.00000 -0.00052 -0.00049 1.85350 Z20 -0.78770 0.00000 0.00000 0.00028 0.00024 -0.78746 X21 5.45940 0.00000 0.00000 0.00014 0.00011 5.45950 Y21 6.10081 0.00000 0.00000 -0.00021 -0.00019 6.10063 Z21 1.29580 0.00000 0.00000 -0.00047 -0.00051 1.29530 X22 4.04148 0.00000 0.00000 0.00046 0.00042 4.04190 Y22 5.15794 0.00000 0.00000 -0.00060 -0.00058 5.15736 Z22 -1.59341 0.00000 0.00000 -0.00049 -0.00052 -1.59394 X23 0.25624 0.00000 0.00000 0.00031 0.00024 0.25648 Y23 7.75571 0.00000 0.00000 -0.00042 -0.00042 7.75529 Z23 -4.12497 0.00000 0.00000 -0.00061 -0.00063 -4.12560 X24 -0.32968 0.00000 0.00000 0.00004 -0.00001 -0.32969 Y24 8.20967 0.00000 0.00000 -0.00046 -0.00046 8.20920 Z24 -0.85703 0.00000 0.00000 -0.00067 -0.00068 -0.85771 X25 -2.71176 0.00000 0.00000 0.00019 0.00013 -2.71163 Y25 8.94471 0.00000 0.00000 -0.00052 -0.00053 8.94418 Z25 -3.10940 0.00000 0.00000 -0.00084 -0.00085 -3.11025 X26 -2.04540 0.00000 0.00000 0.00063 0.00057 -2.04482 Y26 4.08135 0.00000 0.00000 -0.00051 -0.00053 4.08083 Z26 -6.44168 0.00000 0.00000 -0.00086 -0.00087 -6.44255 X27 -4.91257 0.00000 0.00000 0.00069 0.00063 -4.91195 Y27 5.50298 0.00000 0.00000 -0.00022 -0.00025 5.50274 Z27 -5.45761 0.00000 0.00000 -0.00119 -0.00119 -5.45880 X28 -4.32852 0.00000 0.00000 0.00016 0.00012 -4.32840 Y28 2.29281 0.00000 0.00000 -0.00029 -0.00031 2.29250 Z28 -4.73945 0.00000 0.00000 -0.00118 -0.00118 -4.74063 X29 9.17998 0.00000 0.00000 -0.00012 -0.00010 9.17987 Y29 -3.98590 0.00000 0.00000 -0.00008 -0.00004 -3.98594 Z29 2.61589 0.00000 0.00000 0.00086 0.00080 2.61670 X30 10.67712 0.00000 0.00000 -0.00017 -0.00017 10.67696 Y30 -1.15778 0.00000 0.00000 -0.00002 0.00002 -1.15776 Z30 3.62671 0.00000 0.00000 0.00081 0.00075 3.62746 X31 9.42591 0.00000 0.00000 0.00006 0.00005 9.42596 Y31 -1.39185 0.00000 0.00000 -0.00019 -0.00016 -1.39201 Z31 0.51632 0.00000 0.00000 0.00074 0.00068 0.51700 X32 6.24169 0.00000 0.00000 -0.00040 -0.00037 6.24132 Y32 -3.58162 0.00000 0.00000 0.00023 0.00025 -3.58137 Z32 6.50365 0.00000 0.00000 0.00067 0.00062 6.50427 X33 4.28054 0.00000 0.00000 -0.00038 -0.00036 4.28018 Y33 -0.85522 0.00000 0.00000 0.00029 0.00031 -0.85491 Z33 6.72968 0.00000 0.00000 0.00035 0.00032 6.73000 X34 7.58969 0.00000 0.00000 -0.00041 -0.00039 7.58930 Y34 -0.63850 0.00000 0.00000 0.00028 0.00031 -0.63819 Z34 7.37521 0.00000 0.00000 0.00055 0.00050 7.37571 X35 0.69572 0.00000 0.00000 -0.00011 -0.00011 0.69561 Y35 0.48026 0.00001 0.00000 0.00042 0.00042 0.48068 Z35 4.28542 0.00000 0.00000 -0.00012 -0.00014 4.28529 X36 -3.55130 0.00002 0.00000 -0.00037 -0.00038 -3.55168 Y36 -2.11164 -0.00002 0.00000 0.00031 0.00030 -2.11134 Z36 -1.01708 0.00000 0.00000 0.00020 0.00019 -1.01688 X37 -3.40783 0.00000 0.00000 -0.00067 -0.00069 -3.40852 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WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 1 days 16 hours 40 minutes 54.2 seconds. File lengths (MBytes): RWF= 3466 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 20:47:32 2013.