Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81177/Gau-21695.inp" -scrdir="/home/rzepa/run/81177/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21696. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5472556.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,ts,noeigentest,cartesian) wb97xd/6-311g(d,p) # scrf=(cp cm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(3); 2/29=1/2; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/7=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/7=1,8=1,9=1,25=1,44=-1/16; 99/6=100,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.13647 -0.50746 -1.77009 O -3.24759 0.1026 -2.39954 C -1.74545 0.46172 -0.64813 O -2.69929 1.48707 -0.7228 C -0.07267 2.06064 0.36702 O 1.31321 2.20198 0.6254 C -0.67091 1.65182 1.73528 O 0.47672 1.20978 2.44961 C -1.7842 0.61741 1.71021 O -1.78312 -0.22716 0.57457 C -4.81198 0.3105 -0.55156 C -4.41555 2.17024 -2.23376 C -3.81811 1.00689 -1.47534 C 1.51109 2.08671 2.039 C 1.39672 3.46392 2.69321 C 2.85962 1.46672 2.33762 H -1.34291 -0.62196 -2.50364 H -2.39308 -1.47592 -1.33403 H -0.49811 3.01903 0.05297 H -1.07351 2.53959 2.23232 H -1.68692 -0.03437 2.57734 H -2.74408 1.13618 1.76913 H -5.1911 1.01916 0.18718 H -4.33092 -0.51485 -0.02481 H -5.65136 -0.07971 -1.13129 H -4.81073 2.91285 -1.53803 H -5.23064 1.8201 -2.86925 H -3.64381 2.62725 -2.85468 H 2.23899 4.08057 2.37533 H 1.42604 3.36301 3.77917 H 0.47847 3.98036 2.41196 H 3.64745 2.08238 1.9009 H 2.94563 0.45937 1.93768 H 3.01008 1.42774 3.41743 O 0.62308 0.17521 -1.21885 C 0.95872 -2.03121 -0.37092 H 1.09805 -2.51451 -1.335 C 1.78817 -0.9804 -0.06875 C -0.36569 1.11424 -0.81641 O -0.11686 1.63077 -2.02 H 1.62543 -0.45136 0.86173 C 3.06797 -0.75858 -0.77562 C 3.80681 -1.84177 -1.25492 C 3.57037 0.53461 -0.95388 C 5.01909 -1.64006 -1.90767 H 3.448 -2.85413 -1.09855 C 4.77902 0.73488 -1.60349 H 2.98411 1.37261 -0.598 C 5.50665 -0.35033 -2.08523 H 5.58148 -2.49073 -2.27286 H 5.15436 1.74227 -1.74037 H 6.45216 -0.19143 -2.5918 C -0.05814 -2.60724 0.48438 C -0.96943 -3.51408 -0.07179 C -0.13792 -2.32047 1.85527 C -1.95895 -4.09143 0.70957 H -0.90223 -3.75502 -1.12747 C -1.12005 -2.90486 2.63571 H 0.56289 -1.62922 2.30835 C -2.03756 -3.78468 2.06398 H -2.6654 -4.78254 0.26521 H -1.17828 -2.67655 3.69471 H -2.80607 -4.2387 2.67882 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 2.136470 0.507462 -1.770085 2 8 0 3.247592 -0.102596 -2.399537 3 6 0 1.745452 -0.461721 -0.648131 4 8 0 2.699291 -1.487066 -0.722797 5 6 0 0.072669 -2.060638 0.367022 6 8 0 -1.313207 -2.201979 0.625403 7 6 0 0.670909 -1.651816 1.735278 8 8 0 -0.476717 -1.209784 2.449608 9 6 0 1.784201 -0.617411 1.710211 10 8 0 1.783116 0.227160 0.574574 11 6 0 4.811981 -0.310504 -0.551561 12 6 0 4.415549 -2.170240 -2.233756 13 6 0 3.818107 -1.006888 -1.475344 14 6 0 -1.511088 -2.086712 2.039002 15 6 0 -1.396724 -3.463921 2.693214 16 6 0 -2.859616 -1.466721 2.337618 17 1 0 1.342911 0.621964 -2.503636 18 1 0 2.393076 1.475917 -1.334029 19 1 0 0.498110 -3.019033 0.052970 20 1 0 1.073512 -2.539591 2.232316 21 1 0 1.686920 0.034370 2.577336 22 1 0 2.744082 -1.136183 1.769133 23 1 0 5.191097 -1.019156 0.187178 24 1 0 4.330917 0.514847 -0.024809 25 1 0 5.651356 0.079705 -1.131293 26 1 0 4.810729 -2.912852 -1.538031 27 1 0 5.230645 -1.820096 -2.869250 28 1 0 3.643811 -2.627248 -2.854680 29 1 0 -2.238989 -4.080567 2.375334 30 1 0 -1.426036 -3.363011 3.779165 31 1 0 -0.478466 -3.980362 2.411960 32 1 0 -3.647453 -2.082379 1.900899 33 1 0 -2.945631 -0.459366 1.937675 34 1 0 -3.010083 -1.427737 3.417431 35 8 0 -0.623082 -0.175214 -1.218850 36 6 0 -0.958724 2.031208 -0.370921 37 1 0 -1.098049 2.514514 -1.334999 38 6 0 -1.788172 0.980397 -0.068746 39 6 0 0.365690 -1.114237 -0.816405 40 8 0 0.116863 -1.630773 -2.019995 41 1 0 -1.625434 0.451362 0.861732 42 6 0 -3.067965 0.758584 -0.775615 43 6 0 -3.806812 1.841767 -1.254915 44 6 0 -3.570366 -0.534614 -0.953879 45 6 0 -5.019093 1.640063 -1.907670 46 1 0 -3.448000 2.854132 -1.098554 47 6 0 -4.779024 -0.734881 -1.603488 48 1 0 -2.984105 -1.372612 -0.598000 49 6 0 -5.506649 0.350325 -2.085235 50 1 0 -5.581477 2.490728 -2.272857 51 1 0 -5.154362 -1.742266 -1.740373 52 1 0 -6.452161 0.191433 -2.591801 53 6 0 0.058142 2.607240 0.484382 54 6 0 0.969434 3.514077 -0.071785 55 6 0 0.137919 2.320470 1.855266 56 6 0 1.958950 4.091428 0.709572 57 1 0 0.902229 3.755022 -1.127467 58 6 0 1.120054 2.904857 2.635711 59 1 0 -0.562889 1.629218 2.308345 60 6 0 2.037565 3.784675 2.063980 61 1 0 2.665395 4.782536 0.265207 62 1 0 1.178277 2.676545 3.694707 63 1 0 2.806073 4.238698 2.678821 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1754038 0.1138781 0.1025988 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 3834.4196953527 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 = 3834.3541612507 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44329008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3823. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2808 2698. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3823. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 3480 638. Error on total polarization charges = 0.01506 SCF Done: E(RwB97XD) = -1535.14897549 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 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 0.11371350D+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. 189 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.41D+02 1.05D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 4.08D+01 1.28D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 1.68D+00 1.62D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.20D-02 1.23D-02. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.81D-04 9.59D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.20D-06 9.46D-05. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 7.90D-09 6.64D-06. 62 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 4.85D-11 3.60D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.63D-13 2.58D-08. 2 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.55D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1381 with 192 vectors. Isotropic polarizability for W= 0.000000 456.63 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 -- -19.31353 -19.26854 -19.26726 -19.26505 -19.26464 Alpha occ. eigenvalues -- -19.25745 -19.24981 -10.40004 -10.39638 -10.39506 Alpha occ. eigenvalues -- -10.39270 -10.34968 -10.34905 -10.33810 -10.33233 Alpha occ. eigenvalues -- -10.33175 -10.32924 -10.31177 -10.30598 -10.30249 Alpha occ. eigenvalues -- -10.30165 -10.30149 -10.29743 -10.29722 -10.29500 Alpha occ. eigenvalues -- -10.29250 -10.29173 -10.29051 -10.28738 -10.27849 Alpha occ. eigenvalues -- -10.27572 -10.27490 -10.27268 -1.22839 -1.21424 Alpha occ. eigenvalues -- -1.19520 -1.16091 -1.11279 -1.10598 -1.02298 Alpha occ. eigenvalues -- -0.98218 -0.97123 -0.92310 -0.92146 -0.91168 Alpha occ. eigenvalues -- -0.87497 -0.86213 -0.85581 -0.85326 -0.84149 Alpha occ. eigenvalues -- -0.82526 -0.80657 -0.80368 -0.79303 -0.74918 Alpha occ. eigenvalues -- -0.74341 -0.73002 -0.71649 -0.70974 -0.69447 Alpha occ. eigenvalues -- -0.69222 -0.68489 -0.66305 -0.66136 -0.63070 Alpha occ. eigenvalues -- -0.62635 -0.61641 -0.60970 -0.60616 -0.60037 Alpha occ. eigenvalues -- -0.58485 -0.57256 -0.56908 -0.56477 -0.56150 Alpha occ. eigenvalues -- -0.55746 -0.55376 -0.54709 -0.54589 -0.53921 Alpha occ. eigenvalues -- -0.53552 -0.52749 -0.52072 -0.51868 -0.51325 Alpha occ. eigenvalues -- -0.51011 -0.50642 -0.50126 -0.48890 -0.48660 Alpha occ. eigenvalues -- -0.48635 -0.48132 -0.47881 -0.47483 -0.47252 Alpha occ. eigenvalues -- -0.46739 -0.46539 -0.45896 -0.45587 -0.45084 Alpha occ. eigenvalues -- -0.44810 -0.44582 -0.44267 -0.44217 -0.43418 Alpha occ. eigenvalues -- -0.43266 -0.42804 -0.42220 -0.41881 -0.41082 Alpha occ. eigenvalues -- -0.38972 -0.38017 -0.37552 -0.36808 -0.35953 Alpha occ. eigenvalues -- -0.35414 -0.34234 -0.34170 -0.33664 -0.32739 Alpha occ. eigenvalues -- -0.29266 Alpha virt. eigenvalues -- -0.06473 0.01082 0.04877 0.05511 0.06558 Alpha virt. eigenvalues -- 0.10812 0.11434 0.12018 0.12613 0.13345 Alpha virt. eigenvalues -- 0.13542 0.14163 0.15386 0.15632 0.15901 Alpha virt. eigenvalues -- 0.16206 0.16710 0.16869 0.17264 0.17640 Alpha virt. eigenvalues -- 0.18153 0.18274 0.18663 0.18999 0.19501 Alpha virt. eigenvalues -- 0.20256 0.20357 0.20629 0.21148 0.21283 Alpha virt. eigenvalues -- 0.22007 0.22204 0.22428 0.22717 0.22857 Alpha virt. eigenvalues -- 0.23460 0.23652 0.23890 0.24169 0.24416 Alpha virt. eigenvalues -- 0.24941 0.25697 0.25994 0.26470 0.27478 Alpha virt. eigenvalues -- 0.27621 0.29493 0.29836 0.30074 0.30630 Alpha virt. eigenvalues -- 0.31622 0.31781 0.32143 0.32175 0.32469 Alpha virt. eigenvalues -- 0.33677 0.33848 0.34708 0.35099 0.35706 Alpha virt. eigenvalues -- 0.35914 0.36140 0.36604 0.36699 0.37128 Alpha virt. eigenvalues -- 0.37540 0.37900 0.38344 0.38718 0.39284 Alpha virt. eigenvalues -- 0.39885 0.40720 0.41126 0.41533 0.42420 Alpha virt. eigenvalues -- 0.43285 0.44245 0.44530 0.45616 0.46110 Alpha virt. eigenvalues -- 0.46386 0.47298 0.47714 0.47784 0.47985 Alpha virt. eigenvalues -- 0.48343 0.48599 0.48879 0.49085 0.49302 Alpha virt. eigenvalues -- 0.49923 0.50324 0.50786 0.51052 0.51275 Alpha virt. eigenvalues -- 0.51602 0.52312 0.52639 0.52908 0.53146 Alpha virt. eigenvalues -- 0.53436 0.53733 0.54098 0.54467 0.55447 Alpha virt. eigenvalues -- 0.55843 0.56233 0.56577 0.57397 0.57740 Alpha virt. eigenvalues -- 0.58327 0.58582 0.59283 0.59445 0.59879 Alpha virt. eigenvalues -- 0.60471 0.60626 0.61640 0.61837 0.62261 Alpha virt. eigenvalues -- 0.62664 0.62991 0.63829 0.63960 0.64118 Alpha virt. eigenvalues -- 0.64982 0.65566 0.65725 0.66046 0.66397 Alpha virt. eigenvalues -- 0.66832 0.67242 0.67398 0.67761 0.67876 Alpha virt. eigenvalues -- 0.68216 0.68491 0.68562 0.68868 0.69001 Alpha virt. eigenvalues -- 0.69440 0.70106 0.70238 0.70611 0.70915 Alpha virt. eigenvalues -- 0.71250 0.71423 0.72000 0.72344 0.72402 Alpha virt. eigenvalues -- 0.72917 0.73279 0.73728 0.74313 0.75225 Alpha virt. eigenvalues -- 0.75502 0.75700 0.76005 0.76667 0.77116 Alpha virt. eigenvalues -- 0.77810 0.78384 0.78605 0.79432 0.79764 Alpha virt. eigenvalues -- 0.80760 0.81704 0.81736 0.82418 0.82827 Alpha virt. eigenvalues -- 0.83559 0.84415 0.84523 0.85347 0.86382 Alpha virt. eigenvalues -- 0.87345 0.87843 0.88412 0.88844 0.89870 Alpha virt. eigenvalues -- 0.91172 0.91590 0.92199 0.92727 0.92938 Alpha virt. eigenvalues -- 0.93763 0.94324 0.95040 0.95483 0.96107 Alpha virt. eigenvalues -- 0.96614 0.97500 0.98171 0.99140 0.99866 Alpha virt. eigenvalues -- 1.00924 1.01318 1.01471 1.01714 1.02712 Alpha virt. eigenvalues -- 1.04024 1.05988 1.06164 1.06411 1.07070 Alpha virt. eigenvalues -- 1.07343 1.07880 1.09060 1.09526 1.09918 Alpha virt. eigenvalues -- 1.10541 1.11185 1.11565 1.13357 1.13926 Alpha virt. eigenvalues -- 1.14704 1.15079 1.16027 1.16181 1.16924 Alpha virt. eigenvalues -- 1.17730 1.18027 1.18841 1.19370 1.20699 Alpha virt. eigenvalues -- 1.20972 1.22084 1.22966 1.23523 1.24086 Alpha virt. eigenvalues -- 1.24476 1.25842 1.26144 1.27103 1.28810 Alpha virt. eigenvalues -- 1.29245 1.29670 1.30964 1.31987 1.32307 Alpha virt. eigenvalues -- 1.33559 1.34134 1.35585 1.36367 1.37541 Alpha virt. eigenvalues -- 1.38590 1.39596 1.40751 1.41342 1.42679 Alpha virt. eigenvalues -- 1.43240 1.43565 1.44967 1.46169 1.47272 Alpha virt. eigenvalues -- 1.47545 1.48778 1.49496 1.50271 1.50902 Alpha virt. eigenvalues -- 1.51391 1.52023 1.52720 1.53272 1.53474 Alpha virt. eigenvalues -- 1.53741 1.54516 1.54720 1.54920 1.55591 Alpha virt. eigenvalues -- 1.55920 1.56323 1.57035 1.57434 1.57854 Alpha virt. eigenvalues -- 1.58004 1.58519 1.59246 1.59782 1.60306 Alpha virt. eigenvalues -- 1.60525 1.60655 1.61743 1.62015 1.62804 Alpha virt. eigenvalues -- 1.63097 1.63882 1.64177 1.64330 1.64703 Alpha virt. eigenvalues -- 1.64901 1.65314 1.65523 1.66314 1.66772 Alpha virt. eigenvalues -- 1.67230 1.67803 1.68032 1.68496 1.68771 Alpha virt. eigenvalues -- 1.69226 1.70535 1.71005 1.71305 1.71647 Alpha virt. eigenvalues -- 1.71822 1.72430 1.73326 1.73712 1.74437 Alpha virt. eigenvalues -- 1.75050 1.75721 1.76863 1.77383 1.77881 Alpha virt. eigenvalues -- 1.78429 1.78926 1.79882 1.80046 1.80941 Alpha virt. eigenvalues -- 1.81354 1.81578 1.82123 1.83346 1.83501 Alpha virt. eigenvalues -- 1.84093 1.84604 1.84962 1.85361 1.85863 Alpha virt. eigenvalues -- 1.86239 1.86591 1.87336 1.88085 1.88565 Alpha virt. eigenvalues -- 1.89061 1.89182 1.90393 1.90679 1.91429 Alpha virt. eigenvalues -- 1.91604 1.92888 1.93471 1.94022 1.94626 Alpha virt. eigenvalues -- 1.94664 1.95924 1.96603 1.97421 1.97511 Alpha virt. eigenvalues -- 1.97831 1.98359 1.98723 1.98792 1.99724 Alpha virt. eigenvalues -- 1.99931 2.00327 2.00489 2.00691 2.00918 Alpha virt. eigenvalues -- 2.01809 2.01981 2.02319 2.02821 2.03518 Alpha virt. eigenvalues -- 2.03691 2.04227 2.04921 2.05907 2.06132 Alpha virt. eigenvalues -- 2.07154 2.08639 2.09695 2.09908 2.11329 Alpha virt. eigenvalues -- 2.12171 2.12435 2.13983 2.16051 2.16325 Alpha virt. eigenvalues -- 2.17170 2.17937 2.18384 2.19192 2.21125 Alpha virt. eigenvalues -- 2.21432 2.22673 2.23682 2.24176 2.25452 Alpha virt. eigenvalues -- 2.26755 2.26968 2.27088 2.27977 2.28622 Alpha virt. eigenvalues -- 2.30324 2.30685 2.33022 2.33867 2.34832 Alpha virt. eigenvalues -- 2.35520 2.36147 2.36726 2.37807 2.38868 Alpha virt. eigenvalues -- 2.39076 2.40299 2.40856 2.41383 2.42001 Alpha virt. eigenvalues -- 2.42208 2.43122 2.43589 2.43958 2.44324 Alpha virt. eigenvalues -- 2.45123 2.45919 2.46792 2.47990 2.48897 Alpha virt. eigenvalues -- 2.49912 2.50671 2.50954 2.52418 2.53036 Alpha virt. eigenvalues -- 2.53940 2.54348 2.55171 2.56119 2.57439 Alpha virt. eigenvalues -- 2.60371 2.60813 2.60980 2.61415 2.61595 Alpha virt. eigenvalues -- 2.61794 2.62704 2.63284 2.64472 2.65048 Alpha virt. eigenvalues -- 2.65162 2.65430 2.66162 2.66404 2.67723 Alpha virt. eigenvalues -- 2.68543 2.69099 2.69209 2.69558 2.69667 Alpha virt. eigenvalues -- 2.70892 2.71176 2.71644 2.72310 2.73164 Alpha virt. eigenvalues -- 2.73740 2.74014 2.74088 2.74241 2.74849 Alpha virt. eigenvalues -- 2.75899 2.76432 2.77132 2.77810 2.78790 Alpha virt. eigenvalues -- 2.79913 2.80089 2.80999 2.82828 2.83248 Alpha virt. eigenvalues -- 2.84329 2.84816 2.85352 2.86513 2.87479 Alpha virt. eigenvalues -- 2.87990 2.88540 2.89841 2.90745 2.91144 Alpha virt. eigenvalues -- 2.92021 2.92339 2.93084 2.93996 2.94539 Alpha virt. eigenvalues -- 2.95223 2.96444 2.96890 2.97045 2.97786 Alpha virt. eigenvalues -- 2.98362 2.99022 2.99999 3.00087 3.00547 Alpha virt. eigenvalues -- 3.01191 3.01582 3.03017 3.04161 3.04280 Alpha virt. eigenvalues -- 3.05801 3.06949 3.08041 3.08506 3.10172 Alpha virt. eigenvalues -- 3.10631 3.11812 3.13246 3.14177 3.15120 Alpha virt. eigenvalues -- 3.15594 3.16434 3.18406 3.19078 3.19724 Alpha virt. eigenvalues -- 3.20359 3.21063 3.21726 3.22514 3.24164 Alpha virt. eigenvalues -- 3.25598 3.26156 3.26988 3.27694 3.28831 Alpha virt. eigenvalues -- 3.29382 3.30462 3.31999 3.32561 3.33208 Alpha virt. eigenvalues -- 3.34450 3.37277 3.37974 3.39548 3.41039 Alpha virt. eigenvalues -- 3.42569 3.44115 3.44389 3.44974 3.45526 Alpha virt. eigenvalues -- 3.46407 3.47282 3.47710 3.48850 3.50152 Alpha virt. eigenvalues -- 3.54168 3.55394 3.57356 3.57924 3.59912 Alpha virt. eigenvalues -- 3.60451 3.61805 3.62725 3.63966 3.71652 Alpha virt. eigenvalues -- 3.72280 3.75127 3.76669 3.78835 3.87417 Alpha virt. eigenvalues -- 3.87976 3.88539 3.89243 3.90301 3.91748 Alpha virt. eigenvalues -- 3.92659 3.92936 3.93570 3.95336 4.00073 Alpha virt. eigenvalues -- 4.00678 4.02848 4.06000 4.07734 4.08288 Alpha virt. eigenvalues -- 4.10761 4.11922 4.12603 4.13137 4.16569 Alpha virt. eigenvalues -- 4.18555 4.21117 4.22314 4.22737 4.23431 Alpha virt. eigenvalues -- 4.25120 4.25783 4.28416 4.30756 4.31155 Alpha virt. eigenvalues -- 4.35129 4.38191 4.38818 4.39139 4.45334 Alpha virt. eigenvalues -- 4.47738 4.63261 4.93245 4.94372 5.03506 Alpha virt. eigenvalues -- 5.07331 5.15748 5.16088 5.17965 5.21737 Alpha virt. eigenvalues -- 5.23975 5.24839 5.27688 5.36582 5.41119 Alpha virt. eigenvalues -- 5.44493 5.49688 5.54621 5.55997 5.64283 Alpha virt. eigenvalues -- 5.67997 5.82242 5.83976 5.93440 5.98887 Alpha virt. eigenvalues -- 23.63359 23.71348 23.74795 23.79973 23.80708 Alpha virt. eigenvalues -- 23.87176 23.92029 23.93259 23.98896 23.99102 Alpha virt. eigenvalues -- 24.02892 24.04666 24.04968 24.06169 24.06485 Alpha virt. eigenvalues -- 24.07521 24.08092 24.08353 24.08833 24.19083 Alpha virt. eigenvalues -- 24.19805 24.23800 24.24042 24.25611 24.32447 Alpha virt. eigenvalues -- 24.33394 49.97521 50.07074 50.08438 50.09285 Alpha virt. eigenvalues -- 50.10577 50.12308 50.14805 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.045291 2 O -0.378864 3 C 0.061995 4 O -0.373372 5 C 0.059498 6 O -0.371531 7 C -0.062170 8 O -0.362470 9 C -0.000809 10 O -0.363546 11 C -0.248275 12 C -0.269548 13 C 0.126495 14 C 0.104623 15 C -0.243792 16 C -0.278358 17 H 0.144185 18 H 0.145474 19 H 0.162060 20 H 0.163739 21 H 0.152140 22 H 0.152816 23 H 0.133056 24 H 0.126361 25 H 0.131035 26 H 0.133364 27 H 0.134029 28 H 0.124257 29 H 0.135730 30 H 0.136592 31 H 0.126714 32 H 0.143733 33 H 0.131324 34 H 0.142847 35 O -0.298026 36 C -0.016793 37 H 0.155216 38 C -0.141315 39 C 0.426186 40 O -0.405633 41 H 0.165653 42 C -0.047372 43 C -0.103413 44 C -0.078403 45 C -0.131575 46 H 0.131476 47 C -0.136431 48 H 0.145333 49 C -0.115137 50 H 0.130095 51 H 0.127288 52 H 0.130081 53 C -0.033891 54 C -0.107206 55 C -0.102275 56 C -0.118223 57 H 0.136784 58 C -0.124934 59 H 0.139496 60 C -0.100041 61 H 0.135160 62 H 0.136071 63 H 0.137208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.334950 2 O -0.378864 3 C 0.061995 4 O -0.373372 5 C 0.221558 6 O -0.371531 7 C 0.101568 8 O -0.362470 9 C 0.304146 10 O -0.363546 11 C 0.142177 12 C 0.122102 13 C 0.126495 14 C 0.104623 15 C 0.155245 16 C 0.139546 35 O -0.298026 36 C 0.138422 38 C 0.024338 39 C 0.426186 40 O -0.405633 42 C -0.047372 43 C 0.028063 44 C 0.066930 45 C -0.001480 47 C -0.009143 49 C 0.014944 53 C -0.033891 54 C 0.029579 55 C 0.037221 56 C 0.016937 58 C 0.011137 60 C 0.037168 APT charges: 1 1 C 0.475355 2 O -0.976417 3 C 0.903379 4 O -1.116573 5 C 0.470913 6 O -1.027519 7 C 0.436527 8 O -1.005857 9 C 0.595502 10 O -0.953199 11 C -0.102875 12 C -0.032719 13 C 1.256940 14 C 1.201705 15 C -0.093956 16 C -0.056078 17 H 0.023620 18 H -0.018469 19 H -0.029806 20 H -0.059900 21 H 0.017854 22 H -0.033255 23 H 0.003318 24 H 0.022002 25 H -0.000810 26 H 0.005272 27 H 0.000435 28 H 0.006431 29 H 0.006709 30 H -0.004136 31 H 0.007189 32 H 0.015627 33 H 0.017350 34 H 0.007030 35 O 0.945843 36 C 0.598392 37 H 0.018017 38 C -0.512212 39 C 0.594643 40 O -1.563610 41 H 0.110768 42 C 0.109134 43 C -0.085966 44 C -0.108921 45 C -0.054986 46 H 0.065108 47 C -0.046757 48 H 0.163821 49 C -0.055531 50 H 0.035168 51 H 0.033647 52 H 0.038897 53 C -0.306551 54 C 0.059056 55 C -0.008988 56 C -0.138591 57 H 0.066587 58 C -0.128969 59 H 0.084562 60 C -0.003154 61 H 0.040648 62 H 0.045628 63 H 0.042724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.480507 2 O -0.976417 3 C 0.903379 4 O -1.116573 5 C 0.441106 6 O -1.027519 7 C 0.376627 8 O -1.005857 9 C 0.580101 10 O -0.953199 11 C -0.078366 12 C -0.020581 13 C 1.256940 14 C 1.201705 15 C -0.084194 16 C -0.016070 35 O 0.945843 36 C 0.616409 38 C -0.401444 39 C 0.594643 40 O -1.563610 42 C 0.109134 43 C -0.020858 44 C 0.054901 45 C -0.019818 47 C -0.013110 49 C -0.016634 53 C -0.306551 54 C 0.125643 55 C 0.075574 56 C -0.097943 58 C -0.083341 60 C 0.039570 Electronic spatial extent (au): = 12495.3804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2498 Y= 2.9486 Z= 6.8250 Tot= 7.5390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.4543 YY= -174.6283 ZZ= -194.5360 XY= 1.9314 XZ= 7.4844 YZ= -13.4461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7519 YY= 5.5779 ZZ= -14.3298 XY= 1.9314 XZ= 7.4844 YZ= -13.4461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.9369 YYY= -11.1206 ZZZ= 68.5512 XYY= 30.0088 XXY= -16.9634 XXZ= -17.3923 XZZ= -0.4248 YZZ= 5.0051 YYZ= 12.0633 XYZ= 29.1271 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8139.5020 YYYY= -4522.9078 ZZZZ= -3326.1554 XXXY= -38.8324 XXXZ= 201.6163 YYYX= 129.7044 YYYZ= -131.8765 ZZZX= 6.3905 ZZZY= -19.6381 XXYY= -2013.4036 XXZZ= -1922.7556 YYZZ= -1245.6016 XXYZ= -6.6997 YYXZ= 45.2835 ZZXY= 38.5394 N-N= 3.834354161251D+03 E-N=-1.125614516269D+04 KE= 1.529567780410D+03 Exact polarizability: 467.435 32.953 510.445 45.492 57.471 391.999 Approx polarizability: 359.065 13.257 422.810 23.860 49.330 344.749 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236021 0.000244709 -0.000154294 2 8 -0.001540871 0.000261272 0.000054312 3 6 0.001018543 -0.000109017 0.000036906 4 8 -0.000056713 0.000350208 0.000389606 5 6 -0.000340978 0.000178153 -0.000133794 6 8 -0.000222343 -0.000158744 0.000066335 7 6 0.000187985 0.000078469 0.000225161 8 8 -0.000045626 0.000055690 0.000001501 9 6 -0.000182612 0.000237848 -0.000107966 10 8 0.000004591 -0.000042409 0.000032664 11 6 -0.000051274 -0.000060109 -0.000591048 12 6 0.000065390 -0.000159975 0.000027926 13 6 -0.000212815 0.000004070 -0.000202805 14 6 0.000369596 -0.000200835 -0.000071547 15 6 -0.000124401 0.000089153 -0.000352145 16 6 0.000072598 0.000393804 -0.000187451 17 1 0.000512938 -0.000135111 -0.000113889 18 1 -0.000144464 -0.000321235 0.000284503 19 1 0.000078573 -0.000032884 0.000057579 20 1 0.000111549 -0.000051779 -0.000080034 21 1 0.000029965 -0.000375096 0.000146080 22 1 -0.000164991 0.000093061 0.000024567 23 1 -0.000121456 0.000069765 0.000080489 24 1 0.000373205 -0.000287956 0.000186571 25 1 0.000270513 0.000355801 -0.000064375 26 1 0.000283859 -0.000187606 -0.000045758 27 1 -0.000013210 -0.000124888 -0.000083962 28 1 -0.000111543 0.000054042 0.000177854 29 1 -0.000065982 0.000103880 -0.000037595 30 1 0.000015837 -0.000132582 0.000468658 31 1 0.000088884 0.000131397 0.000003958 32 1 0.000015674 -0.000029925 0.000057435 33 1 -0.000103184 -0.000255438 0.000011709 34 1 -0.000193885 0.000156612 0.000183092 35 8 -0.000105946 -0.000075770 0.000153728 36 6 0.000017332 -0.000066891 0.000042370 37 1 -0.000112960 0.000019559 0.000148690 38 6 -0.000160599 0.000071288 0.000118265 39 6 0.000097662 -0.000086878 -0.000127549 40 8 -0.000060662 -0.000005644 -0.000029758 41 1 0.000085130 -0.000112998 -0.000090942 42 6 -0.000367877 0.000615130 -0.000066484 43 6 0.000950475 -0.001301363 -0.000118494 44 6 -0.000259075 0.000215012 0.000087400 45 6 -0.000813439 0.001630533 0.000062638 46 1 0.000031648 0.000515885 -0.000136224 47 6 -0.000061339 -0.000405208 -0.000022362 48 1 0.000098213 -0.000171929 0.000009378 49 6 0.000308092 -0.001125399 0.000168406 50 1 0.000265202 -0.000437591 -0.000062294 51 1 0.000094799 0.000354776 -0.000072976 52 1 -0.000168795 0.000022047 0.000034804 53 6 0.000000188 0.000020919 0.000029356 54 6 -0.000011013 0.000032426 0.000034486 55 6 -0.000055507 -0.000012940 0.000012672 56 6 -0.000045736 0.000027499 0.000047333 57 1 -0.000018603 0.000047868 0.000028304 58 6 -0.000052678 0.000043701 0.000155602 59 1 0.000039284 0.000032734 0.000030936 60 6 -0.000037849 0.000011114 -0.000021601 61 1 0.000030995 -0.000000177 0.000073387 62 1 0.000349576 -0.000044614 -0.000754157 63 1 -0.000075890 -0.000005433 -0.000025155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630533 RMS 0.000300454 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 --- -0.13926 0.00008 0.00026 0.00039 0.00042 Eigenvalues --- 0.00043 0.00051 0.00077 0.00099 0.00119 Eigenvalues --- 0.00126 0.00142 0.00178 0.00194 0.00254 Eigenvalues --- 0.00268 0.00311 0.00437 0.00515 0.00548 Eigenvalues --- 0.00569 0.00620 0.00733 0.00938 0.01046 Eigenvalues --- 0.01130 0.01303 0.01487 0.01507 0.01560 Eigenvalues --- 0.01570 0.01674 0.01910 0.01969 0.02301 Eigenvalues --- 0.02509 0.02772 0.03047 0.03061 0.03192 Eigenvalues --- 0.03300 0.03357 0.03486 0.03575 0.03876 Eigenvalues --- 0.04255 0.04836 0.04897 0.05187 0.05245 Eigenvalues --- 0.05266 0.05312 0.05417 0.05445 0.05556 Eigenvalues --- 0.05657 0.05834 0.05858 0.06055 0.06116 Eigenvalues --- 0.06182 0.06333 0.06392 0.06754 0.06905 Eigenvalues --- 0.07155 0.07360 0.07412 0.07492 0.07932 Eigenvalues --- 0.08587 0.09116 0.09353 0.09523 0.09659 Eigenvalues --- 0.09765 0.09970 0.10263 0.10310 0.10415 Eigenvalues --- 0.10537 0.10690 0.10779 0.11317 0.11517 Eigenvalues --- 0.11781 0.12256 0.12512 0.12568 0.13094 Eigenvalues --- 0.13679 0.13973 0.14803 0.15341 0.15606 Eigenvalues --- 0.16763 0.17385 0.17879 0.18273 0.18325 Eigenvalues --- 0.18590 0.19282 0.19980 0.20639 0.20664 Eigenvalues --- 0.20706 0.21548 0.21936 0.22195 0.22614 Eigenvalues --- 0.22934 0.23546 0.24722 0.24810 0.25795 Eigenvalues --- 0.26368 0.27883 0.30359 0.30845 0.33181 Eigenvalues --- 0.34255 0.36599 0.36982 0.38590 0.41193 Eigenvalues --- 0.42702 0.44358 0.45404 0.45987 0.46207 Eigenvalues --- 0.48166 0.51411 0.54134 0.56557 0.56775 Eigenvalues --- 0.57342 0.58419 0.60518 0.62455 0.63647 Eigenvalues --- 0.63721 0.65041 0.68263 0.68821 0.68923 Eigenvalues --- 0.72968 0.73434 0.75417 0.76002 0.78327 Eigenvalues --- 0.79096 0.79133 0.79709 0.80441 0.80883 Eigenvalues --- 0.82685 0.82926 0.83812 0.84451 0.85188 Eigenvalues --- 0.85423 0.85830 0.86166 0.86748 0.89001 Eigenvalues --- 0.89436 0.89867 0.91726 0.92804 0.94598 Eigenvalues --- 0.98172 1.00930 1.01933 1.02881 1.10327 Eigenvalues --- 1.10883 1.13136 1.13887 1.23590 1.30195 Eigenvalues --- 1.30403 1.30665 1.32058 Eigenvectors required to have negative eigenvalues: Y35 Z35 Y38 X35 Y40 1 0.61556 -0.43944 -0.31990 -0.25987 -0.25010 X40 Z39 X38 Z38 X36 1 0.22071 0.19106 0.17129 0.16822 0.13575 RFO step: Lambda0=2.597841684D-07 Lambda=-8.01308241D-05. Linear search not attempted -- option 19 set. TrRot= 0.000414 -0.000431 -0.000856 -0.461640 -0.000075 0.461566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.03734 0.00024 0.00000 -0.00454 -0.00397 -4.04131 Y1 -0.95896 0.00024 0.00000 0.00200 0.00175 -0.95721 Z1 -3.34498 -0.00015 0.00000 -0.01020 -0.01129 -3.35627 X2 -6.13706 -0.00154 0.00000 -0.02154 -0.02081 -6.15787 Y2 0.19388 0.00026 0.00000 -0.00284 -0.00297 0.19091 Z2 -4.53447 0.00005 0.00000 0.00944 0.00817 -4.52630 X3 -3.29843 0.00102 0.00000 0.00440 0.00496 -3.29347 Y3 0.87253 -0.00011 0.00000 -0.00380 -0.00403 0.86849 Z3 -1.22479 0.00004 0.00000 -0.00735 -0.00846 -1.23325 X4 -5.10092 -0.00006 0.00000 0.00383 0.00454 -5.09638 Y4 2.81015 0.00035 0.00000 -0.00192 -0.00202 2.80812 Z4 -1.36589 0.00039 0.00000 0.00345 0.00215 -1.36373 X5 -0.13732 -0.00034 0.00000 -0.00097 -0.00031 -0.13764 Y5 3.89404 0.00018 0.00000 -0.00527 -0.00567 3.88837 Z5 0.69357 -0.00013 0.00000 -0.00673 -0.00772 0.68585 X6 2.48160 -0.00022 0.00000 -0.00112 -0.00048 2.48112 Y6 4.16114 -0.00016 0.00000 -0.01459 -0.01517 4.14597 Z6 1.18184 0.00007 0.00000 -0.00199 -0.00282 1.17902 X7 -1.26783 0.00019 0.00000 -0.00841 -0.00799 -1.27582 Y7 3.12148 0.00008 0.00000 0.00000 -0.00023 3.12125 Z7 3.27920 0.00023 0.00000 -0.00624 -0.00729 3.27191 X8 0.90086 -0.00005 0.00000 -0.01196 -0.01169 0.88918 Y8 2.28616 0.00006 0.00000 0.01386 0.01352 2.29968 Z8 4.62909 0.00000 0.00000 0.00638 0.00550 4.63459 X9 -3.37165 -0.00018 0.00000 0.00046 0.00074 -3.37091 Y9 1.16674 0.00024 0.00000 -0.01134 -0.01141 1.15533 Z9 3.23183 -0.00011 0.00000 -0.00594 -0.00706 3.22477 X10 -3.36960 0.00000 0.00000 0.00765 0.00796 -3.36164 Y10 -0.42927 -0.00004 0.00000 -0.00762 -0.00777 -0.43704 Z10 1.08579 0.00003 0.00000 -0.00931 -0.01038 1.07541 X11 -9.09333 -0.00005 0.00000 0.00879 0.00931 -9.08401 Y11 0.58677 -0.00006 0.00000 -0.01116 -0.01095 0.57582 Z11 -1.04230 -0.00059 0.00000 0.02572 0.02424 -1.01806 X12 -8.34418 0.00007 0.00000 -0.01839 -0.01739 -8.36157 Y12 4.10116 -0.00016 0.00000 -0.00418 -0.00414 4.09702 Z12 -4.22119 0.00003 0.00000 0.02917 0.02762 -4.19357 X13 -7.21518 -0.00021 0.00000 -0.00609 -0.00535 -7.22052 Y13 1.90274 0.00000 0.00000 -0.00345 -0.00344 1.89930 Z13 -2.78800 -0.00020 0.00000 0.01807 0.01666 -2.77133 X14 2.85554 0.00037 0.00000 -0.01066 -0.01022 2.84533 Y14 3.94331 -0.00020 0.00000 0.00959 0.00908 3.95239 Z14 3.85316 -0.00007 0.00000 0.00005 -0.00075 3.85241 X15 2.63943 -0.00012 0.00000 -0.01875 -0.01819 2.62124 Y15 6.54586 0.00009 0.00000 0.01952 0.01906 6.56492 Z15 5.08944 -0.00035 0.00000 -0.02047 -0.02136 5.06807 X16 5.40389 0.00007 0.00000 -0.01427 -0.01395 5.38995 Y16 2.77170 0.00039 0.00000 0.01462 0.01394 2.78564 Z16 4.41746 -0.00019 0.00000 0.02190 0.02131 4.43877 X17 -2.53773 0.00051 0.00000 -0.01067 -0.01003 -2.54776 Y17 -1.17534 -0.00014 0.00000 0.01124 0.01084 -1.16450 Z17 -4.73119 -0.00011 0.00000 -0.02024 -0.02122 -4.75241 X18 -4.52226 -0.00014 0.00000 0.00664 0.00701 -4.51524 Y18 -2.78908 -0.00032 0.00000 -0.00255 -0.00273 -2.79181 Z18 -2.52095 0.00028 0.00000 -0.01123 -0.01230 -2.53325 X19 -0.94129 0.00008 0.00000 0.00631 0.00714 -0.93415 Y19 5.70515 -0.00003 0.00000 -0.00277 -0.00313 5.70201 Z19 0.10010 0.00006 0.00000 -0.00817 -0.00928 0.09082 X20 -2.02864 0.00011 0.00000 -0.01786 -0.01737 -2.04601 Y20 4.79913 -0.00005 0.00000 0.00195 0.00181 4.80094 Z20 4.21847 -0.00008 0.00000 -0.01809 -0.01925 4.19922 X21 -3.18782 0.00003 0.00000 0.01157 0.01165 -3.17617 Y21 -0.06495 -0.00038 0.00000 -0.01729 -0.01732 -0.08227 Z21 4.87046 0.00015 0.00000 -0.01052 -0.01158 4.85888 X22 -5.18556 -0.00016 0.00000 -0.00580 -0.00546 -5.19102 Y22 2.14707 0.00009 0.00000 -0.02275 -0.02269 2.12438 Z22 3.34318 0.00002 0.00000 -0.00031 -0.00159 3.34159 X23 -9.80975 -0.00012 0.00000 0.01642 0.01695 -9.79280 Y23 1.92593 0.00007 0.00000 -0.02049 -0.02019 1.90574 Z23 0.35372 0.00008 0.00000 0.03928 0.03770 0.39141 X24 -8.18425 0.00037 0.00000 0.01878 0.01912 -8.16512 Y24 -0.97292 -0.00029 0.00000 -0.01776 -0.01759 -0.99051 Z24 -0.04688 0.00019 0.00000 0.00882 0.00745 -0.03943 X25 -10.67952 0.00027 0.00000 0.00291 0.00345 -10.67606 Y25 -0.15062 0.00036 0.00000 -0.00129 -0.00100 -0.15162 Z25 -2.13783 -0.00006 0.00000 0.02923 0.02766 -2.11017 X26 -9.09096 0.00028 0.00000 -0.01489 -0.01388 -9.10484 Y26 5.50449 -0.00019 0.00000 -0.01145 -0.01131 5.49319 Z26 -2.90646 -0.00005 0.00000 0.03787 0.03622 -2.87024 X27 -9.88449 -0.00001 0.00000 -0.02068 -0.01965 -9.90413 Y27 3.43948 -0.00012 0.00000 -0.00627 -0.00615 3.43333 Z27 -5.42210 -0.00008 0.00000 0.03298 0.03135 -5.39075 X28 -6.88580 -0.00011 0.00000 -0.02629 -0.02515 -6.91095 Y28 4.96478 0.00005 0.00000 0.00606 0.00596 4.97074 Z28 -5.39456 0.00018 0.00000 0.02762 0.02614 -5.36843 X29 4.23108 -0.00007 0.00000 -0.01409 -0.01340 4.21767 Y29 7.71115 0.00010 0.00000 0.01550 0.01491 7.72606 Z29 4.48873 -0.00004 0.00000 -0.01637 -0.01720 4.47153 X30 2.69482 0.00002 0.00000 -0.03416 -0.03375 2.66107 Y30 6.35517 -0.00013 0.00000 0.03209 0.03170 6.38687 Z30 7.14159 0.00047 0.00000 -0.01751 -0.01840 7.12319 X31 0.90417 0.00009 0.00000 -0.01339 -0.01273 0.89144 Y31 7.52179 0.00013 0.00000 0.01868 0.01834 7.54013 Z31 4.55794 0.00000 0.00000 -0.03961 -0.04065 4.51729 X32 6.89269 0.00002 0.00000 -0.00905 -0.00859 6.88410 Y32 3.93513 -0.00003 0.00000 -0.00775 -0.00857 3.92656 Z32 3.59218 0.00006 0.00000 0.00031 -0.00022 3.59196 X33 5.56644 -0.00010 0.00000 -0.02460 -0.02437 5.54206 Y33 0.86808 -0.00026 0.00000 -0.00346 -0.00418 0.86390 Z33 3.66168 0.00001 0.00000 0.06213 0.06162 3.72329 X34 5.68823 -0.00019 0.00000 -0.01874 -0.01856 5.66967 Y34 2.69803 0.00016 0.00000 0.05609 0.05545 2.75348 Z34 6.45801 0.00018 0.00000 0.02447 0.02390 6.48191 X35 1.17745 -0.00011 0.00000 0.00259 0.00318 1.18064 Y35 0.33111 -0.00008 0.00000 -0.00271 -0.00330 0.32780 Z35 -2.30329 0.00015 0.00000 -0.00833 -0.00912 -2.31241 X36 1.81173 0.00002 0.00000 0.00370 0.00388 1.81561 Y36 -3.83843 -0.00007 0.00000 0.00123 0.00064 -3.83779 Z36 -0.70094 0.00004 0.00000 -0.01197 -0.01257 -0.71351 X37 2.07501 -0.00011 0.00000 -0.00180 -0.00156 2.07345 Y37 -4.75174 0.00002 0.00000 0.00428 0.00361 -4.74813 Z37 -2.52278 0.00015 0.00000 -0.01375 -0.01431 -2.53709 X38 3.37916 -0.00016 0.00000 0.00898 0.00926 3.38842 Y38 -1.85268 0.00007 0.00000 -0.00455 -0.00524 -1.85792 Z38 -0.12991 0.00012 0.00000 -0.00780 -0.00837 -0.13828 X39 -0.69105 0.00010 0.00000 0.00213 0.00281 -0.68825 Y39 2.10560 -0.00009 0.00000 -0.00399 -0.00442 2.10119 Z39 -1.54278 -0.00013 0.00000 -0.00819 -0.00916 -1.55194 X40 -0.22084 -0.00006 0.00000 0.00268 0.00357 -0.21727 Y40 3.08171 -0.00001 0.00000 -0.00379 -0.00433 3.07738 Z40 -3.81724 -0.00003 0.00000 -0.00803 -0.00900 -3.82624 X41 3.07163 0.00009 0.00000 0.01235 0.01259 3.08422 Y41 -0.85295 -0.00011 0.00000 -0.00562 -0.00623 -0.85918 Z41 1.62844 -0.00009 0.00000 -0.00695 -0.00757 1.62087 X42 5.79761 -0.00037 0.00000 0.00977 0.01018 5.80779 Y42 -1.43352 0.00062 0.00000 -0.00643 -0.00734 -1.44086 Z42 -1.46570 -0.00007 0.00000 -0.00576 -0.00618 -1.47188 X43 7.19383 0.00095 0.00000 0.00419 0.00451 7.19834 Y43 -3.48044 -0.00130 0.00000 -0.00934 -0.01038 -3.49082 Z43 -2.37145 -0.00012 0.00000 -0.01318 -0.01344 -2.38489 X44 6.74701 -0.00026 0.00000 0.02230 0.02291 6.76992 Y44 1.01027 0.00022 0.00000 -0.00923 -0.01022 1.00006 Z44 -1.80257 0.00009 0.00000 0.01165 0.01122 -1.79135 X45 9.48471 -0.00081 0.00000 0.00754 0.00796 9.49267 Y45 -3.09927 0.00163 0.00000 -0.01082 -0.01207 -3.11134 Z45 -3.60497 0.00006 0.00000 -0.00418 -0.00430 -3.60927 X46 6.51578 0.00003 0.00000 -0.00792 -0.00776 6.50801 Y46 -5.39353 0.00052 0.00000 -0.00583 -0.00681 -5.40034 Z46 -2.07597 -0.00014 0.00000 -0.02902 -0.02926 -2.10523 X47 9.03105 -0.00006 0.00000 0.02917 0.02989 9.06093 Y47 1.38872 -0.00041 0.00000 -0.01420 -0.01540 1.37333 Z47 -3.03015 -0.00002 0.00000 0.02169 0.02140 -3.00876 X48 5.63914 0.00010 0.00000 0.02814 0.02882 5.66796 Y48 2.59386 -0.00017 0.00000 -0.00852 -0.00941 2.58445 Z48 -1.13006 0.00001 0.00000 0.01841 0.01785 -1.11220 X49 10.40606 0.00031 0.00000 0.02338 0.02401 10.43007 Y49 -0.66202 -0.00113 0.00000 -0.01616 -0.01749 -0.67950 Z49 -3.94052 0.00017 0.00000 0.01633 0.01620 -3.92432 X50 10.54746 0.00027 0.00000 0.00345 0.00380 10.55127 Y50 -4.70679 -0.00044 0.00000 -0.01384 -0.01519 -4.72198 Z50 -4.29508 -0.00006 0.00000 -0.00799 -0.00798 -4.30306 X51 9.74033 0.00009 0.00000 0.03943 0.04031 9.78064 Y51 3.29241 0.00035 0.00000 -0.01516 -0.01642 3.27599 Z51 -3.28883 -0.00007 0.00000 0.03442 0.03411 -3.25471 X52 12.19282 -0.00017 0.00000 0.02749 0.02820 12.22102 Y52 -0.36176 0.00002 0.00000 -0.01882 -0.02032 -0.38207 Z52 -4.89779 0.00003 0.00000 0.02426 0.02423 -4.87356 X53 -0.10987 0.00000 0.00000 0.00241 0.00241 -0.10747 Y53 -4.92697 0.00002 0.00000 0.00448 0.00408 -4.92289 Z53 0.91535 0.00003 0.00000 -0.01210 -0.01280 0.90255 X54 -1.83196 -0.00001 0.00000 -0.01366 -0.01372 -1.84569 Y54 -6.64064 0.00003 0.00000 0.02149 0.02119 -6.61945 Z54 -0.13565 0.00003 0.00000 -0.01291 -0.01366 -0.14932 X55 -0.26063 -0.00006 0.00000 0.01704 0.01690 -0.24373 Y55 -4.38505 -0.00001 0.00000 -0.00638 -0.00668 -4.39173 Z55 3.50594 0.00001 0.00000 -0.00991 -0.01064 3.49530 X56 -3.70188 -0.00005 0.00000 -0.01779 -0.01804 -3.71992 Y56 -7.73168 0.00003 0.00000 0.03075 0.03064 -7.70104 Z56 1.34090 0.00005 0.00000 -0.01119 -0.01204 1.32885 X57 -1.70497 -0.00002 0.00000 -0.02405 -0.02401 -1.72897 Y57 -7.09596 0.00005 0.00000 0.02912 0.02875 -7.06722 Z57 -2.13060 0.00003 0.00000 -0.01522 -0.01596 -2.14656 X58 -2.11660 -0.00005 0.00000 0.01421 0.01388 -2.10271 Y58 -5.48938 0.00004 0.00000 0.00150 0.00139 -5.48799 Z58 4.98077 0.00016 0.00000 -0.00882 -0.00964 4.97113 X59 1.06371 0.00004 0.00000 0.03090 0.03079 1.09450 Y59 -3.07878 0.00003 0.00000 -0.02151 -0.02188 -3.10065 Z59 4.36214 0.00003 0.00000 -0.00797 -0.00865 4.35349 X60 -3.85044 -0.00004 0.00000 -0.00497 -0.00535 -3.85579 Y60 -7.15200 0.00001 0.00000 0.02177 0.02175 -7.13024 Z60 3.90036 -0.00002 0.00000 -0.00860 -0.00948 3.89088 X61 -5.03687 0.00003 0.00000 -0.03067 -0.03095 -5.06782 Y61 -9.03768 0.00000 0.00000 0.04414 0.04409 -8.99359 Z61 0.50117 0.00007 0.00000 -0.01124 -0.01214 0.48903 X62 -2.22662 0.00035 0.00000 0.03190 0.03147 -2.19515 Y62 -5.05794 -0.00004 0.00000 -0.00656 -0.00660 -5.06453 Z62 6.98198 -0.00075 0.00000 -0.00821 -0.00904 6.97294 X63 -5.30271 -0.00008 0.00000 -0.00901 -0.00953 -5.31224 Y63 -8.00998 -0.00001 0.00000 0.02975 0.02988 -7.98010 Z63 5.06224 -0.00003 0.00000 -0.00761 -0.00855 5.05368 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.061616 0.001800 NO RMS Displacement 0.017206 0.001200 NO Predicted change in Energy=-4.220402D-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 2.136700 0.525309 -1.772379 2 8 0 3.257173 -0.074953 -2.397820 3 6 0 1.743341 -0.451438 -0.657306 4 8 0 2.698925 -1.475712 -0.736285 5 6 0 0.076620 -2.061094 0.345203 6 8 0 -1.308750 -2.201879 0.606033 7 6 0 0.679385 -1.666479 1.716794 8 8 0 -0.466376 -1.239967 2.442653 9 6 0 1.786435 -0.624264 1.700293 10 8 0 1.779329 0.228517 0.570489 11 6 0 4.807414 -0.292848 -0.544451 12 6 0 4.426641 -2.141669 -2.241166 13 6 0 3.821637 -0.986401 -1.477701 14 6 0 -1.500507 -2.112403 2.021740 15 6 0 -1.379283 -3.500412 2.652551 16 6 0 -2.847763 -1.499870 2.338596 17 1 0 1.345591 0.640384 -2.509553 18 1 0 2.386347 1.492588 -1.328381 19 1 0 0.499343 -3.017322 0.021419 20 1 0 1.088712 -2.559058 2.199211 21 1 0 1.683063 0.022721 2.570929 22 1 0 2.750434 -1.136109 1.756762 23 1 0 5.184165 -1.002676 0.194789 24 1 0 4.320295 0.530597 -0.018804 25 1 0 5.648836 0.098553 -1.119563 26 1 0 4.821660 -2.886113 -1.547839 27 1 0 5.241885 -1.783542 -2.872157 28 1 0 3.659225 -2.599622 -2.866385 29 1 0 -2.223385 -4.113315 2.332051 30 1 0 -1.399640 -3.415956 3.740886 31 1 0 -0.463356 -4.012424 2.355765 32 1 0 -3.637860 -2.100804 1.885719 33 1 0 -2.930127 -0.479704 1.969161 34 1 0 -2.994953 -1.492757 3.420004 35 8 0 -0.625144 -0.163879 -1.223936 36 6 0 -0.963876 2.032275 -0.357878 37 1 0 -1.101829 2.522411 -1.318419 38 6 0 -1.794314 0.980606 -0.062215 39 6 0 0.365590 -1.104347 -0.830701 40 8 0 0.116193 -1.610524 -2.038586 41 1 0 -1.631783 0.444035 0.863792 42 6 0 -3.074814 0.764249 -0.768870 43 6 0 -3.812711 1.852183 -1.241708 44 6 0 -3.582095 -0.526648 -0.949082 45 6 0 -5.027027 1.655303 -1.890444 46 1 0 -3.448844 2.861858 -1.084968 47 6 0 -4.794654 -0.720276 -1.594096 48 1 0 -2.997385 -1.367354 -0.597666 49 6 0 -5.521225 0.369207 -2.068285 50 1 0 -5.588814 2.510000 -2.249501 51 1 0 -5.174059 -1.726502 -1.732958 52 1 0 -6.469114 0.214848 -2.571246 53 6 0 0.053569 2.600382 0.501610 54 6 0 0.971568 3.504532 -0.047677 55 6 0 0.127203 2.307154 1.871011 56 6 0 1.963108 4.071393 0.738853 57 1 0 0.908600 3.750829 -1.102360 58 6 0 1.110660 2.881778 2.656376 59 1 0 -0.579545 1.618813 2.319565 60 6 0 2.036553 3.757334 2.091802 61 1 0 2.674981 4.760432 0.300017 62 1 0 1.160766 2.648300 3.713602 63 1 0 2.807070 4.202725 2.710529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1757681 0.1137614 0.1025159 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 3834.3888828252 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 = 3834.3233401766 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004508 -0.000451 -0.000708 Ang= -0.53 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= 44282892. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3833. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 3833 2096. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3833. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2366 365. Error on total polarization charges = 0.01506 SCF Done: E(RwB97XD) = -1535.14901849 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 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 0.11528185D+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. 189 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.38D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 4.02D+01 1.27D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 1.65D+00 1.60D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.16D-02 1.23D-02. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.78D-04 9.46D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.18D-06 9.39D-05. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 7.80D-09 6.63D-06. 62 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 4.80D-11 3.58D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.61D-13 2.58D-08. 2 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.52D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1381 with 192 vectors. Isotropic polarizability for W= 0.000000 456.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007095 0.000003308 -0.000012464 2 8 0.000014467 -0.000002140 0.000017893 3 6 -0.000008074 0.000015317 0.000015802 4 8 -0.000021090 -0.000003906 -0.000011653 5 6 0.000003885 -0.000006728 -0.000001179 6 8 -0.000008132 -0.000028356 0.000022823 7 6 0.000006761 0.000006895 0.000014767 8 8 -0.000024129 0.000044430 -0.000022435 9 6 -0.000017666 -0.000013885 0.000005623 10 8 -0.000011351 0.000019106 -0.000013044 11 6 0.000012874 -0.000011252 0.000017759 12 6 0.000010890 0.000004066 0.000009540 13 6 0.000016365 -0.000005257 0.000004118 14 6 -0.000001028 -0.000012335 -0.000000725 15 6 -0.000008790 -0.000004388 0.000000202 16 6 0.000054176 -0.000078512 0.000036208 17 1 -0.000019085 0.000005268 0.000006129 18 1 -0.000008344 0.000016225 -0.000008292 19 1 0.000005117 -0.000001305 0.000010078 20 1 0.000006460 -0.000016222 -0.000018436 21 1 0.000005302 0.000002419 -0.000010413 22 1 0.000013739 -0.000007330 -0.000003233 23 1 0.000011763 -0.000016789 -0.000018876 24 1 -0.000021259 0.000025531 -0.000016966 25 1 0.000007743 0.000000525 0.000011262 26 1 0.000005340 -0.000005999 -0.000000132 27 1 0.000000847 -0.000000729 0.000004072 28 1 -0.000011961 -0.000003191 0.000008989 29 1 -0.000004172 0.000000421 0.000003979 30 1 0.000002555 -0.000000048 -0.000036928 31 1 0.000023013 -0.000021595 0.000004279 32 1 -0.000048555 -0.000059132 0.000046298 33 1 -0.000018370 0.000179757 0.000061815 34 1 -0.000010638 0.000005018 -0.000142574 35 8 -0.000009578 0.000012490 -0.000017751 36 6 -0.000001626 -0.000006733 -0.000000531 37 1 -0.000003973 0.000002134 0.000001769 38 6 -0.000002698 -0.000013955 -0.000003517 39 6 0.000007469 -0.000021382 0.000020077 40 8 -0.000004608 -0.000005421 0.000001140 41 1 0.000028651 0.000047891 0.000008345 42 6 0.000007939 0.000027188 -0.000011757 43 6 0.000006869 -0.000014489 0.000001649 44 6 -0.000003864 -0.000026235 0.000002032 45 6 0.000006539 0.000036823 -0.000009753 46 1 0.000008236 0.000031387 -0.000010419 47 6 -0.000002688 -0.000003560 0.000004139 48 1 0.000009843 -0.000016475 0.000003617 49 6 -0.000007028 -0.000043677 0.000011587 50 1 0.000001948 0.000001846 -0.000000177 51 1 -0.000007382 -0.000024403 0.000003433 52 1 -0.000004807 -0.000009161 0.000005279 53 6 -0.000010680 -0.000019624 -0.000001761 54 6 0.000026791 0.000013287 0.000002582 55 6 -0.000010119 0.000009956 -0.000013333 56 6 0.000003462 0.000005958 0.000016165 57 1 0.000003964 0.000012065 0.000012430 58 6 -0.000033334 -0.000021718 0.000002903 59 1 -0.000026125 -0.000058257 -0.000015554 60 6 0.000027766 0.000032467 0.000015376 61 1 0.000016188 0.000024794 0.000014742 62 1 0.000001034 -0.000011021 -0.000027531 63 1 0.000006065 0.000008640 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179757 RMS 0.000024891 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.13932 0.00005 0.00027 0.00038 0.00040 Eigenvalues --- 0.00045 0.00048 0.00077 0.00095 0.00122 Eigenvalues --- 0.00134 0.00141 0.00179 0.00202 0.00259 Eigenvalues --- 0.00273 0.00317 0.00430 0.00519 0.00551 Eigenvalues --- 0.00571 0.00598 0.00746 0.00937 0.01049 Eigenvalues --- 0.01143 0.01302 0.01477 0.01499 0.01557 Eigenvalues --- 0.01570 0.01675 0.01918 0.01977 0.02302 Eigenvalues --- 0.02516 0.02778 0.03048 0.03069 0.03206 Eigenvalues --- 0.03286 0.03340 0.03482 0.03585 0.03883 Eigenvalues --- 0.04257 0.04835 0.04878 0.05175 0.05245 Eigenvalues --- 0.05271 0.05304 0.05419 0.05441 0.05570 Eigenvalues --- 0.05669 0.05835 0.05849 0.06054 0.06114 Eigenvalues --- 0.06183 0.06327 0.06392 0.06757 0.06910 Eigenvalues --- 0.07152 0.07351 0.07416 0.07480 0.07933 Eigenvalues --- 0.08582 0.09135 0.09356 0.09528 0.09666 Eigenvalues --- 0.09750 0.09979 0.10263 0.10304 0.10427 Eigenvalues --- 0.10546 0.10697 0.10780 0.11312 0.11521 Eigenvalues --- 0.11792 0.12261 0.12506 0.12566 0.13104 Eigenvalues --- 0.13685 0.13969 0.14797 0.15329 0.15621 Eigenvalues --- 0.16750 0.17389 0.17878 0.18249 0.18327 Eigenvalues --- 0.18591 0.19287 0.19985 0.20623 0.20650 Eigenvalues --- 0.20712 0.21536 0.21952 0.22188 0.22604 Eigenvalues --- 0.22919 0.23532 0.24720 0.24814 0.25782 Eigenvalues --- 0.26357 0.27877 0.30345 0.30848 0.33231 Eigenvalues --- 0.34263 0.36574 0.36955 0.38576 0.41232 Eigenvalues --- 0.42688 0.44377 0.45412 0.45918 0.46229 Eigenvalues --- 0.48183 0.51419 0.54097 0.56563 0.56815 Eigenvalues --- 0.57369 0.58406 0.60408 0.62432 0.63569 Eigenvalues --- 0.63771 0.65000 0.68324 0.68773 0.68842 Eigenvalues --- 0.72966 0.73316 0.75435 0.76008 0.78436 Eigenvalues --- 0.79131 0.79146 0.79715 0.80475 0.80834 Eigenvalues --- 0.82675 0.82838 0.83713 0.84365 0.85224 Eigenvalues --- 0.85368 0.85810 0.86124 0.86789 0.88749 Eigenvalues --- 0.89371 0.89731 0.91514 0.92666 0.94614 Eigenvalues --- 0.98232 1.00992 1.02012 1.02945 1.10459 Eigenvalues --- 1.10861 1.13162 1.13935 1.23708 1.30234 Eigenvalues --- 1.30545 1.30779 1.32055 Eigenvectors required to have negative eigenvalues: Y35 Z35 Y38 X35 Y40 1 0.61557 -0.44000 -0.31951 -0.26060 -0.24947 X40 Z39 X38 Z38 X36 1 0.22069 0.19083 0.17034 0.16775 0.13619 RFO step: Lambda0=5.154108654D-09 Lambda=-2.81578454D-06. Linear search not attempted -- option 19 set. TrRot= 0.000235 -0.000273 -0.000092 1.549237 0.000054 -1.549228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.04131 0.00001 0.00000 -0.00058 -0.00034 -4.04165 Y1 -0.95721 0.00000 0.00000 -0.00018 -0.00067 -0.95789 Z1 -3.35627 -0.00001 0.00000 -0.00457 -0.00460 -3.36087 X2 -6.15787 0.00001 0.00000 -0.00078 -0.00055 -6.15841 Y2 0.19091 0.00000 0.00000 0.00132 0.00075 0.19166 Z2 -4.52630 0.00002 0.00000 -0.00280 -0.00290 -4.52920 X3 -3.29347 -0.00001 0.00000 0.00040 0.00063 -3.29284 Y3 0.86849 0.00002 0.00000 -0.00229 -0.00266 0.86583 Z3 -1.23325 0.00002 0.00000 -0.00307 -0.00321 -1.23646 X4 -5.09638 -0.00002 0.00000 0.00175 0.00196 -5.09442 Y4 2.80812 0.00000 0.00000 -0.00092 -0.00131 2.80681 Z4 -1.36373 -0.00001 0.00000 -0.00222 -0.00246 -1.36620 X5 -0.13764 0.00000 0.00000 0.00102 0.00123 -0.13641 Y5 3.88837 -0.00001 0.00000 -0.00516 -0.00540 3.88298 Z5 0.68585 0.00000 0.00000 -0.00073 -0.00103 0.68482 X6 2.48112 -0.00001 0.00000 0.00065 0.00085 2.48198 Y6 4.14597 -0.00003 0.00000 -0.01197 -0.01216 4.13381 Z6 1.17902 0.00002 0.00000 0.00441 0.00409 1.18311 X7 -1.27582 0.00001 0.00000 -0.00656 -0.00635 -1.28217 Y7 3.12125 0.00001 0.00000 -0.00079 -0.00089 3.12036 Z7 3.27191 0.00001 0.00000 -0.00217 -0.00243 3.26948 X8 0.88918 -0.00002 0.00000 -0.01069 -0.01047 0.87871 Y8 2.29968 0.00004 0.00000 0.00391 0.00390 2.30358 Z8 4.63459 -0.00002 0.00000 0.00683 0.00662 4.64121 X9 -3.37091 -0.00002 0.00000 -0.00401 -0.00378 -3.37469 Y9 1.15533 -0.00001 0.00000 -0.00391 -0.00404 1.15129 Z9 3.22477 0.00001 0.00000 -0.00327 -0.00342 3.22135 X10 -3.36164 -0.00001 0.00000 -0.00126 -0.00102 -3.36267 Y10 -0.43704 0.00002 0.00000 -0.00322 -0.00346 -0.44051 Z10 1.07541 -0.00001 0.00000 -0.00378 -0.00385 1.07156 X11 -9.08401 0.00001 0.00000 0.00210 0.00233 -9.08169 Y11 0.57582 -0.00001 0.00000 -0.00153 -0.00194 0.57388 Z11 -1.01806 0.00002 0.00000 -0.00016 -0.00027 -1.01833 X12 -8.36157 0.00001 0.00000 -0.00108 -0.00089 -8.36246 Y12 4.09702 0.00000 0.00000 0.00101 0.00044 4.09747 Z12 -4.19357 0.00001 0.00000 0.00234 0.00203 -4.19154 X13 -7.22052 0.00002 0.00000 0.00054 0.00075 -7.21977 Y13 1.89930 -0.00001 0.00000 -0.00005 -0.00053 1.89877 Z13 -2.77133 0.00000 0.00000 -0.00073 -0.00092 -2.77225 X14 2.84533 0.00000 0.00000 -0.00718 -0.00698 2.83835 Y14 3.95239 -0.00001 0.00000 -0.00101 -0.00105 3.95134 Z14 3.85241 0.00000 0.00000 0.00590 0.00559 3.85800 X15 2.62124 -0.00001 0.00000 -0.00837 -0.00819 2.61305 Y15 6.56492 0.00000 0.00000 0.00394 0.00396 6.56889 Z15 5.06807 0.00000 0.00000 -0.00532 -0.00578 5.06230 X16 5.38995 0.00005 0.00000 -0.01027 -0.01005 5.37990 Y16 2.78564 -0.00008 0.00000 -0.00154 -0.00153 2.78412 Z16 4.43877 0.00004 0.00000 0.01756 0.01731 4.45607 X17 -2.54776 -0.00002 0.00000 -0.00117 -0.00093 -2.54869 Y17 -1.16450 0.00001 0.00000 0.00096 0.00040 -1.16410 Z17 -4.75241 0.00001 0.00000 -0.00529 -0.00531 -4.75772 X18 -4.51524 -0.00001 0.00000 -0.00090 -0.00065 -4.51589 Y18 -2.79181 0.00002 0.00000 -0.00080 -0.00125 -2.79307 Z18 -2.53325 -0.00001 0.00000 -0.00629 -0.00623 -2.53948 X19 -0.93415 0.00001 0.00000 0.00688 0.00707 -0.92709 Y19 5.70201 0.00000 0.00000 -0.00317 -0.00345 5.69856 Z19 0.09082 0.00001 0.00000 -0.00254 -0.00294 0.08787 X20 -2.04601 0.00001 0.00000 -0.01098 -0.01078 -2.05680 Y20 4.80094 -0.00002 0.00000 0.00079 0.00073 4.80167 Z20 4.19922 -0.00002 0.00000 -0.00881 -0.00916 4.19006 X21 -3.17617 0.00001 0.00000 -0.00176 -0.00152 -3.17768 Y21 -0.08227 0.00000 0.00000 -0.00428 -0.00431 -0.08659 Z21 4.85888 -0.00001 0.00000 -0.00388 -0.00397 4.85491 X22 -5.19102 0.00001 0.00000 -0.00562 -0.00540 -5.19642 Y22 2.12438 -0.00001 0.00000 -0.00712 -0.00725 2.11713 Z22 3.34159 0.00000 0.00000 -0.00306 -0.00326 3.33832 X23 -9.79280 0.00001 0.00000 0.00368 0.00390 -9.78890 Y23 1.90574 -0.00002 0.00000 -0.00279 -0.00312 1.90262 Z23 0.39141 -0.00002 0.00000 0.00172 0.00154 0.39295 X24 -8.16512 -0.00002 0.00000 0.00260 0.00285 -8.16228 Y24 -0.99051 0.00003 0.00000 -0.00257 -0.00291 -0.99342 Z24 -0.03943 -0.00002 0.00000 -0.00254 -0.00257 -0.04200 X25 -10.67606 0.00001 0.00000 0.00092 0.00115 -10.67491 Y25 -0.15162 0.00000 0.00000 -0.00023 -0.00071 -0.15233 Z25 -2.11017 0.00001 0.00000 0.00076 0.00069 -2.10948 X26 -9.10484 0.00001 0.00000 0.00056 0.00075 -9.10409 Y26 5.49319 -0.00001 0.00000 -0.00018 -0.00068 5.49250 Z26 -2.87024 0.00000 0.00000 0.00450 0.00411 -2.86613 X27 -9.90413 0.00000 0.00000 -0.00259 -0.00239 -9.90652 Y27 3.43333 0.00000 0.00000 0.00204 0.00139 3.43472 Z27 -5.39075 0.00000 0.00000 0.00372 0.00345 -5.38730 X28 -6.91095 -0.00001 0.00000 -0.00260 -0.00241 -6.91336 Y28 4.97074 0.00000 0.00000 0.00210 0.00147 4.97221 Z28 -5.36843 0.00001 0.00000 0.00135 0.00099 -5.36743 X29 4.21767 0.00000 0.00000 -0.00681 -0.00664 4.21103 Y29 7.72606 0.00000 0.00000 0.00100 0.00100 7.72706 Z29 4.47153 0.00000 0.00000 -0.00682 -0.00733 4.46420 X30 2.66107 0.00000 0.00000 -0.01261 -0.01242 2.64865 Y30 6.38687 0.00000 0.00000 0.01230 0.01243 6.39930 Z30 7.12319 -0.00004 0.00000 -0.00462 -0.00507 7.11812 X31 0.89144 0.00002 0.00000 -0.00703 -0.00685 0.88459 Y31 7.54013 -0.00002 0.00000 0.00206 0.00204 7.54217 Z31 4.51729 0.00000 0.00000 -0.01265 -0.01315 4.50414 X32 6.88410 -0.00005 0.00000 -0.00615 -0.00594 6.87815 Y32 3.92656 -0.00006 0.00000 -0.00627 -0.00629 3.92027 Z32 3.59196 0.00005 0.00000 0.01906 0.01875 3.61071 X33 5.54206 -0.00002 0.00000 -0.01071 -0.01048 5.53159 Y33 0.86390 0.00018 0.00000 -0.00363 -0.00365 0.86024 Z33 3.72329 0.00006 0.00000 0.02427 0.02412 3.74741 X34 5.66967 -0.00001 0.00000 -0.01673 -0.01651 5.65316 Y34 2.75348 0.00001 0.00000 0.00432 0.00445 2.75794 Z34 6.48191 -0.00014 0.00000 0.01811 0.01786 6.49977 X35 1.18064 -0.00001 0.00000 0.00138 0.00161 1.18225 Y35 0.32780 0.00001 0.00000 -0.00401 -0.00440 0.32340 Z35 -2.31241 -0.00002 0.00000 -0.00152 -0.00163 -2.31404 X36 1.81561 0.00000 0.00000 0.00242 0.00269 1.81830 Y36 -3.83779 -0.00001 0.00000 0.00153 0.00124 -3.83655 Z36 -0.71351 0.00000 0.00000 0.00013 0.00025 -0.71327 X37 2.07345 0.00000 0.00000 -0.00159 -0.00132 2.07213 Y37 -4.74813 0.00000 0.00000 0.00147 0.00107 -4.74706 Z37 -2.53709 0.00000 0.00000 -0.00034 -0.00017 -2.53727 X38 3.38842 0.00000 0.00000 0.00637 0.00662 3.39504 Y38 -1.85792 -0.00001 0.00000 -0.00103 -0.00129 -1.85921 Z38 -0.13828 0.00000 0.00000 -0.00159 -0.00159 -0.13987 X39 -0.68825 0.00001 0.00000 0.00120 0.00142 -0.68683 Y39 2.10119 -0.00002 0.00000 -0.00372 -0.00408 2.09710 Z39 -1.55194 0.00002 0.00000 -0.00181 -0.00201 -1.55396 X40 -0.21727 0.00000 0.00000 0.00176 0.00196 -0.21530 Y40 3.07738 -0.00001 0.00000 -0.00275 -0.00323 3.07415 Z40 -3.82624 0.00000 0.00000 -0.00117 -0.00143 -3.82766 X41 3.08422 0.00003 0.00000 0.00996 0.01021 3.09442 Y41 -0.85918 0.00005 0.00000 0.00124 0.00109 -0.85809 Z41 1.62087 0.00001 0.00000 -0.00232 -0.00237 1.61850 X42 5.80779 0.00001 0.00000 0.00458 0.00482 5.81262 Y42 -1.44086 0.00003 0.00000 -0.00226 -0.00257 -1.44342 Z42 -1.47188 -0.00001 0.00000 -0.00429 -0.00431 -1.47619 X43 7.19834 0.00001 0.00000 -0.00491 -0.00465 7.19369 Y43 -3.49082 -0.00001 0.00000 -0.00083 -0.00117 -3.49199 Z43 -2.38489 0.00000 0.00000 -0.02208 -0.02199 -2.40688 X44 6.76992 0.00000 0.00000 0.01317 0.01340 6.78332 Y44 1.00006 -0.00003 0.00000 -0.00365 -0.00396 0.99610 Z44 -1.79135 0.00000 0.00000 0.01168 0.01153 -1.77983 X45 9.49267 0.00001 0.00000 -0.00593 -0.00567 9.48700 Y45 -3.11134 0.00004 0.00000 -0.00047 -0.00086 -3.11220 Z45 -3.60927 -0.00001 0.00000 -0.02368 -0.02362 -3.63289 X46 6.50801 0.00001 0.00000 -0.01109 -0.01081 6.49720 Y46 -5.40034 0.00003 0.00000 -0.00031 -0.00064 -5.40098 Z46 -2.10523 -0.00001 0.00000 -0.03465 -0.03446 -2.13969 X47 9.06093 0.00000 0.00000 0.01232 0.01254 9.07347 Y47 1.37333 0.00000 0.00000 -0.00333 -0.00369 1.36964 Z47 -3.00876 0.00000 0.00000 0.01022 0.01004 -2.99872 X48 5.66796 0.00001 0.00000 0.02011 0.02033 5.68828 Y48 2.58445 -0.00002 0.00000 -0.00445 -0.00473 2.57972 Z48 -1.11220 0.00000 0.00000 0.02474 0.02450 -1.08770 X49 10.43007 -0.00001 0.00000 0.00282 0.00306 10.43312 Y49 -0.67950 -0.00004 0.00000 -0.00180 -0.00220 -0.68170 Z49 -3.92432 0.00001 0.00000 -0.00731 -0.00738 -3.93171 X50 10.55127 0.00000 0.00000 -0.01322 -0.01295 10.53831 Y50 -4.72198 0.00000 0.00000 0.00066 0.00024 -4.72175 Z50 -4.30306 0.00000 0.00000 -0.03741 -0.03726 -4.34032 X51 9.78064 -0.00001 0.00000 0.01912 0.01932 9.79996 Y51 3.27599 -0.00002 0.00000 -0.00433 -0.00470 3.27129 Z51 -3.25471 0.00000 0.00000 0.02297 0.02269 -3.23203 X52 12.22102 0.00000 0.00000 0.00235 0.00258 12.22360 Y52 -0.38207 -0.00001 0.00000 -0.00175 -0.00219 -0.38426 Z52 -4.87356 0.00001 0.00000 -0.00814 -0.00823 -4.88179 X53 -0.10747 -0.00001 0.00000 0.00340 0.00368 -0.10379 Y53 -4.92289 -0.00002 0.00000 0.00357 0.00334 -4.91955 Z53 0.90255 0.00000 0.00000 0.00270 0.00287 0.90542 X54 -1.84569 0.00003 0.00000 -0.00111 -0.00082 -1.84650 Y54 -6.61945 0.00001 0.00000 0.00732 0.00702 -6.61243 Z54 -0.14932 0.00000 0.00000 0.00442 0.00469 -0.14463 X55 -0.24373 -0.00001 0.00000 0.00841 0.00868 -0.23505 Y55 -4.39173 0.00001 0.00000 0.00204 0.00196 -4.38978 Z55 3.49530 -0.00001 0.00000 0.00314 0.00329 3.49859 X56 -3.71992 0.00000 0.00000 -0.00116 -0.00086 -3.72077 Y56 -7.70104 0.00001 0.00000 0.01046 0.01023 -7.69081 Z56 1.32885 0.00002 0.00000 0.00657 0.00690 1.33576 X57 -1.72897 0.00000 0.00000 -0.00478 -0.00449 -1.73346 Y57 -7.06722 0.00001 0.00000 0.00818 0.00777 -7.05944 Z57 -2.14656 0.00001 0.00000 0.00405 0.00435 -2.14221 X58 -2.10271 -0.00003 0.00000 0.00835 0.00864 -2.09407 Y58 -5.48799 -0.00002 0.00000 0.00504 0.00502 -5.48297 Z58 4.97113 0.00000 0.00000 0.00533 0.00553 4.97667 X59 1.09450 -0.00003 0.00000 0.01269 0.01296 1.10746 Y59 -3.10065 -0.00006 0.00000 -0.00201 -0.00203 -3.10269 Z59 4.35349 -0.00002 0.00000 0.00213 0.00220 4.35569 X60 -3.85579 0.00003 0.00000 0.00336 0.00366 -3.85213 Y60 -7.13024 0.00003 0.00000 0.00959 0.00950 -7.12074 Z60 3.89088 0.00002 0.00000 0.00698 0.00728 3.89816 X61 -5.06782 0.00002 0.00000 -0.00500 -0.00469 -5.07251 Y61 -8.99359 0.00002 0.00000 0.01375 0.01346 -8.98013 Z61 0.48903 0.00001 0.00000 0.00786 0.00827 0.49730 X62 -2.19515 0.00000 0.00000 0.01240 0.01269 -2.18246 Y62 -5.06453 -0.00001 0.00000 0.00385 0.00394 -5.06059 Z62 6.97294 -0.00003 0.00000 0.00568 0.00587 6.97881 X63 -5.31224 0.00001 0.00000 0.00314 0.00344 -5.30879 Y63 -7.98010 0.00001 0.00000 0.01218 0.01214 -7.96796 Z63 5.05368 0.00000 0.00000 0.00855 0.00890 5.06259 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.037258 0.001800 NO RMS Displacement 0.008196 0.001200 NO Predicted change in Energy=-1.432725D-06 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 2.135464 0.530423 -1.775182 2 8 0 3.256184 -0.068509 -2.401488 3 6 0 1.743180 -0.447567 -0.660807 4 8 0 2.698930 -1.471562 -0.741786 5 6 0 0.078225 -2.059020 0.341142 6 8 0 -1.306657 -2.197952 0.605357 7 6 0 0.685528 -1.668609 1.712259 8 8 0 -0.457955 -1.246968 2.444344 9 6 0 1.790268 -0.623708 1.696354 10 8 0 1.780215 0.230720 0.567808 11 6 0 4.806285 -0.286824 -0.548080 12 6 0 4.427790 -2.134307 -2.246556 13 6 0 3.821366 -0.980379 -1.482257 14 6 0 -1.493429 -2.116977 2.022068 15 6 0 -1.369919 -3.508557 2.644347 16 6 0 -2.839395 -1.506017 2.347045 17 1 0 1.344089 0.645503 -2.512033 18 1 0 2.384685 1.497471 -1.330523 19 1 0 0.498509 -3.015331 0.014410 20 1 0 1.098309 -2.562468 2.189289 21 1 0 1.685676 0.021820 2.567891 22 1 0 2.755614 -1.133081 1.751418 23 1 0 5.183310 -0.996981 0.190648 24 1 0 4.318487 0.535799 -0.021908 25 1 0 5.647610 0.105677 -1.122550 26 1 0 4.823053 -2.879016 -1.553665 27 1 0 5.243102 -1.774860 -2.876700 28 1 0 3.661191 -2.592400 -2.872635 29 1 0 -2.214501 -4.120089 2.322517 30 1 0 -1.387404 -3.430489 3.733163 31 1 0 -0.454436 -4.018176 2.342198 32 1 0 -3.631422 -2.104368 1.894423 33 1 0 -2.922683 -0.484198 1.983052 34 1 0 -2.982472 -1.504070 3.428813 35 8 0 -0.626448 -0.160241 -1.224577 36 6 0 -0.967153 2.031108 -0.353532 37 1 0 -1.104041 2.522879 -1.313356 38 6 0 -1.798546 0.979523 -0.060117 39 6 0 0.365484 -1.100664 -0.833813 40 8 0 0.115481 -1.605424 -2.042108 41 1 0 -1.636834 0.440238 0.864430 42 6 0 -3.078354 0.763939 -0.767764 43 6 0 -3.812530 1.851402 -1.247611 44 6 0 -3.589121 -0.526462 -0.941495 45 6 0 -5.026541 1.654403 -1.896775 46 1 0 -3.446215 2.860928 -1.095958 47 6 0 -4.801463 -0.720195 -1.586858 48 1 0 -3.007090 -1.366926 -0.585036 49 6 0 -5.524311 0.368780 -2.067926 50 1 0 -5.585481 2.508724 -2.261218 51 1 0 -5.183638 -1.726063 -1.720522 52 1 0 -6.472129 0.214442 -2.570997 53 6 0 0.049814 2.597507 0.507671 54 6 0 0.969034 3.501479 -0.039697 55 6 0 0.121936 2.302693 1.876743 56 6 0 1.960596 4.066155 0.748335 57 1 0 0.907113 3.749158 -1.094098 58 6 0 1.105409 2.875203 2.663647 59 1 0 -0.586173 1.615054 2.324005 60 6 0 2.032798 3.750193 2.100897 61 1 0 2.673601 4.754880 0.310941 62 1 0 1.154259 2.640499 3.720620 63 1 0 2.803430 4.193797 2.720747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1757657 0.1136855 0.1025586 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 3834.2998120957 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 = 3834.2342785002 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000915 -0.000323 -0.000456 Ang= -0.12 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= 44144688. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3820. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3835 2164. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3820. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3778 2559. Error on total polarization charges = 0.01507 SCF Done: E(RwB97XD) = -1535.14902016 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 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 0.11901934D+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. 189 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.38D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 4.00D+01 1.27D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 1.64D+00 1.60D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.15D-02 1.24D-02. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.77D-04 9.33D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.17D-06 9.26D-05. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 7.75D-09 6.68D-06. 62 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 4.77D-11 3.53D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.59D-13 2.56D-08. 2 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.50D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1381 with 192 vectors. Isotropic polarizability for W= 0.000000 456.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003694 -0.000001514 -0.000000196 2 8 -0.000001579 0.000000022 -0.000001777 3 6 -0.000000056 0.000004484 0.000004165 4 8 -0.000002048 -0.000000245 -0.000001317 5 6 0.000002351 0.000001032 0.000002172 6 8 -0.000005699 -0.000001130 0.000006909 7 6 0.000002566 0.000002928 0.000000931 8 8 -0.000003688 0.000006475 -0.000009002 9 6 -0.000000971 0.000000596 -0.000000272 10 8 -0.000001104 0.000002285 -0.000002382 11 6 0.000000185 0.000001053 0.000000679 12 6 0.000000991 0.000000353 -0.000000453 13 6 0.000001480 -0.000000334 0.000000266 14 6 0.000003540 0.000001361 -0.000001253 15 6 0.000001838 -0.000003094 -0.000000154 16 6 -0.000002572 0.000002134 -0.000002431 17 1 -0.000000580 0.000001095 -0.000001116 18 1 -0.000000838 0.000000652 0.000000457 19 1 0.000002566 -0.000002167 0.000002937 20 1 0.000003687 -0.000004217 -0.000004179 21 1 0.000001094 -0.000001405 -0.000000192 22 1 0.000000841 0.000000040 -0.000000231 23 1 0.000000263 -0.000000061 -0.000000446 24 1 -0.000000718 0.000000621 -0.000001196 25 1 0.000000155 0.000000358 0.000000400 26 1 0.000000834 0.000000051 -0.000000398 27 1 0.000000438 0.000000207 -0.000000084 28 1 -0.000000049 -0.000000016 -0.000000379 29 1 0.000000001 -0.000000614 0.000000410 30 1 0.000000657 0.000000750 -0.000008016 31 1 0.000002443 -0.000004985 -0.000000532 32 1 -0.000001998 -0.000002151 0.000001708 33 1 -0.000004702 0.000004050 0.000011363 34 1 -0.000000709 0.000001295 -0.000006630 35 8 0.000000351 0.000001442 -0.000001644 36 6 -0.000000693 -0.000000466 0.000000193 37 1 -0.000000758 -0.000000099 0.000001750 38 6 -0.000000087 -0.000002635 -0.000000467 39 6 0.000000735 -0.000005084 0.000003576 40 8 -0.000002725 -0.000001405 -0.000000044 41 1 0.000005399 0.000002276 -0.000002654 42 6 0.000015621 -0.000002359 -0.000009869 43 6 -0.000016256 0.000013483 0.000011198 44 6 -0.000009326 -0.000017070 0.000001167 45 6 0.000011993 0.000015536 -0.000004742 46 1 0.000001777 0.000018332 0.000000253 47 6 0.000016429 -0.000016334 -0.000010967 48 1 0.000010807 -0.000018490 -0.000005288 49 6 -0.000018458 -0.000002707 0.000010138 50 1 -0.000008830 0.000019039 0.000006633 51 1 -0.000002567 -0.000020364 -0.000000440 52 1 -0.000000171 -0.000000406 0.000000019 53 6 0.000000167 -0.000001997 0.000001261 54 6 0.000000885 0.000000479 0.000001676 55 6 -0.000002666 0.000002749 0.000000419 56 6 -0.000000333 0.000001058 0.000002824 57 1 -0.000000237 0.000001077 0.000001559 58 6 -0.000001375 0.000000023 0.000000508 59 1 -0.000003610 -0.000003350 -0.000000340 60 6 0.000000823 0.000003664 0.000002447 61 1 0.000000966 0.000002163 0.000001906 62 1 -0.000000490 0.000000383 -0.000001260 63 1 0.000000317 0.000001156 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020364 RMS 0.000005408 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.13924 0.00003 0.00026 0.00036 0.00039 Eigenvalues --- 0.00044 0.00047 0.00073 0.00083 0.00121 Eigenvalues --- 0.00131 0.00139 0.00179 0.00195 0.00261 Eigenvalues --- 0.00277 0.00322 0.00431 0.00525 0.00551 Eigenvalues --- 0.00568 0.00594 0.00748 0.00939 0.01048 Eigenvalues --- 0.01147 0.01298 0.01478 0.01499 0.01556 Eigenvalues --- 0.01562 0.01675 0.01918 0.01978 0.02309 Eigenvalues --- 0.02518 0.02781 0.03055 0.03079 0.03208 Eigenvalues --- 0.03283 0.03335 0.03484 0.03590 0.03895 Eigenvalues --- 0.04262 0.04833 0.04877 0.05174 0.05246 Eigenvalues --- 0.05271 0.05304 0.05421 0.05440 0.05573 Eigenvalues --- 0.05671 0.05833 0.05850 0.06055 0.06116 Eigenvalues --- 0.06183 0.06328 0.06393 0.06756 0.06913 Eigenvalues --- 0.07153 0.07350 0.07418 0.07480 0.07936 Eigenvalues --- 0.08583 0.09143 0.09344 0.09528 0.09665 Eigenvalues --- 0.09747 0.09977 0.10260 0.10303 0.10429 Eigenvalues --- 0.10551 0.10697 0.10779 0.11293 0.11521 Eigenvalues --- 0.11796 0.12270 0.12508 0.12566 0.13109 Eigenvalues --- 0.13691 0.13973 0.14798 0.15329 0.15632 Eigenvalues --- 0.16751 0.17392 0.17887 0.18243 0.18327 Eigenvalues --- 0.18589 0.19297 0.19993 0.20618 0.20647 Eigenvalues --- 0.20715 0.21542 0.21956 0.22188 0.22595 Eigenvalues --- 0.22913 0.23532 0.24717 0.24814 0.25777 Eigenvalues --- 0.26356 0.27880 0.30336 0.30843 0.33244 Eigenvalues --- 0.34265 0.36581 0.36964 0.38584 0.41239 Eigenvalues --- 0.42694 0.44383 0.45418 0.45938 0.46228 Eigenvalues --- 0.48185 0.51437 0.54108 0.56577 0.56820 Eigenvalues --- 0.57396 0.58432 0.60421 0.62440 0.63578 Eigenvalues --- 0.63797 0.65004 0.68341 0.68776 0.68849 Eigenvalues --- 0.72970 0.73340 0.75433 0.76010 0.78461 Eigenvalues --- 0.79141 0.79172 0.79724 0.80485 0.80826 Eigenvalues --- 0.82683 0.82813 0.83723 0.84377 0.85236 Eigenvalues --- 0.85388 0.85820 0.86147 0.86808 0.88866 Eigenvalues --- 0.89394 0.89780 0.91528 0.92673 0.94625 Eigenvalues --- 0.98246 1.00980 1.02031 1.02959 1.10480 Eigenvalues --- 1.10867 1.13175 1.13951 1.23739 1.30257 Eigenvalues --- 1.30558 1.30786 1.32082 Eigenvectors required to have negative eigenvalues: Y35 Z35 Y38 X35 Y40 1 0.61593 -0.44003 -0.31939 -0.26062 -0.24908 X40 Z39 X38 Z38 X36 1 0.22011 0.19083 0.17019 0.16765 0.13653 RFO step: Lambda0=5.555837734D-11 Lambda=-4.39355885D-07. Linear search not attempted -- option 19 set. TrRot= 0.000113 -0.000108 0.000102 0.328717 0.000057 -0.328675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.04165 0.00000 0.00000 0.00228 0.00225 -4.03940 Y1 -0.95789 0.00000 0.00000 -0.00127 -0.00161 -0.95950 Z1 -3.36087 0.00000 0.00000 -0.00214 -0.00180 -3.36267 X2 -6.15841 0.00000 0.00000 0.00344 0.00330 -6.15512 Y2 0.19166 0.00000 0.00000 -0.00137 -0.00182 0.18984 Z2 -4.52920 0.00000 0.00000 -0.00438 -0.00396 -4.53315 X3 -3.29284 0.00000 0.00000 0.00020 0.00021 -3.29263 Y3 0.86583 0.00000 0.00000 -0.00114 -0.00141 0.86443 Z3 -1.23646 0.00000 0.00000 -0.00150 -0.00124 -1.23770 X4 -5.09442 0.00000 0.00000 0.00117 0.00109 -5.09334 Y4 2.80681 0.00000 0.00000 -0.00043 -0.00078 2.80603 Z4 -1.36620 0.00000 0.00000 -0.00432 -0.00400 -1.37020 X5 -0.13641 0.00000 0.00000 0.00109 0.00107 -0.13534 Y5 3.88298 0.00000 0.00000 -0.00398 -0.00408 3.87890 Z5 0.68482 0.00000 0.00000 0.00302 0.00306 0.68788 X6 2.48198 -0.00001 0.00000 0.00082 0.00082 2.48280 Y6 4.13381 0.00000 0.00000 -0.01090 -0.01089 4.12293 Z6 1.18311 0.00001 0.00000 0.00807 0.00797 1.19107 X7 -1.28217 0.00000 0.00000 -0.00592 -0.00576 -1.28793 Y7 3.12036 0.00000 0.00000 -0.00096 -0.00106 3.11929 Z7 3.26948 0.00000 0.00000 0.00113 0.00125 3.27073 X8 0.87871 0.00000 0.00000 -0.01024 -0.00997 0.86874 Y8 2.30358 0.00001 0.00000 -0.00150 -0.00148 2.30210 Z8 4.64121 -0.00001 0.00000 0.00747 0.00748 4.64869 X9 -3.37469 0.00000 0.00000 -0.00691 -0.00668 -3.38136 Y9 1.15129 0.00000 0.00000 0.00010 -0.00009 1.15120 Z9 3.22135 0.00000 0.00000 -0.00189 -0.00162 3.21973 X10 -3.36267 0.00000 0.00000 -0.00370 -0.00352 -3.36618 Y10 -0.44051 0.00000 0.00000 -0.00058 -0.00081 -0.44132 Z10 1.07156 0.00000 0.00000 -0.00136 -0.00107 1.07049 X11 -9.08169 0.00000 0.00000 -0.00023 -0.00020 -9.08189 Y11 0.57388 0.00000 0.00000 0.00150 0.00098 0.57487 Z11 -1.01833 0.00000 0.00000 -0.00781 -0.00723 -1.02556 X12 -8.36246 0.00000 0.00000 0.00496 0.00468 -8.35778 Y12 4.09747 0.00000 0.00000 -0.00012 -0.00066 4.09681 Z12 -4.19154 0.00000 0.00000 -0.00844 -0.00797 -4.19950 X13 -7.21977 0.00000 0.00000 0.00235 0.00223 -7.21753 Y13 1.89877 0.00000 0.00000 -0.00008 -0.00054 1.89823 Z13 -2.77225 0.00000 0.00000 -0.00626 -0.00580 -2.77806 X14 2.83835 0.00000 0.00000 -0.00590 -0.00574 2.83260 Y14 3.95134 0.00000 0.00000 -0.00608 -0.00600 3.94534 Z14 3.85800 0.00000 0.00000 0.00917 0.00905 3.86705 X15 2.61305 0.00000 0.00000 -0.00462 -0.00452 2.60853 Y15 6.56889 0.00000 0.00000 -0.00336 -0.00327 6.56562 Z15 5.06230 0.00000 0.00000 0.00340 0.00324 5.06554 X16 5.37990 0.00000 0.00000 -0.00928 -0.00904 5.37085 Y16 2.78412 0.00000 0.00000 -0.00912 -0.00892 2.77520 Z16 4.45607 0.00000 0.00000 0.01761 0.01737 4.47345 X17 -2.54869 0.00000 0.00000 0.00367 0.00357 -2.54511 Y17 -1.16410 0.00000 0.00000 -0.00135 -0.00165 -1.16575 Z17 -4.75772 0.00000 0.00000 -0.00064 -0.00038 -4.75810 X18 -4.51589 0.00000 0.00000 0.00147 0.00156 -4.51433 Y18 -2.79307 0.00000 0.00000 -0.00122 -0.00157 -2.79463 Z18 -2.53948 0.00000 0.00000 -0.00247 -0.00207 -2.54155 X19 -0.92709 0.00000 0.00000 0.00692 0.00680 -0.92029 Y19 5.69856 0.00000 0.00000 -0.00179 -0.00193 5.69663 Z19 0.08787 0.00000 0.00000 0.00194 0.00199 0.08986 X20 -2.05680 0.00000 0.00000 -0.00692 -0.00679 -2.06359 Y20 4.80167 0.00000 0.00000 0.00055 0.00043 4.80210 Z20 4.19006 0.00000 0.00000 -0.00248 -0.00235 4.18770 X21 -3.17768 0.00000 0.00000 -0.01015 -0.00978 -3.18746 Y21 -0.08659 0.00000 0.00000 0.00047 0.00032 -0.08626 Z21 4.85491 0.00000 0.00000 -0.00123 -0.00096 4.85395 X22 -5.19642 0.00000 0.00000 -0.00673 -0.00653 -5.20295 Y22 2.11713 0.00000 0.00000 0.00084 0.00057 2.11770 Z22 3.33832 0.00000 0.00000 -0.00537 -0.00503 3.33329 X23 -9.78890 0.00000 0.00000 -0.00104 -0.00099 -9.78989 Y23 1.90262 0.00000 0.00000 0.00231 0.00180 1.90442 Z23 0.39295 0.00000 0.00000 -0.00898 -0.00839 0.38456 X24 -8.16228 0.00000 0.00000 -0.00207 -0.00192 -8.16419 Y24 -0.99342 0.00000 0.00000 0.00132 0.00087 -0.99256 Z24 -0.04200 0.00000 0.00000 -0.00638 -0.00582 -0.04782 X25 -10.67491 0.00000 0.00000 0.00054 0.00055 -10.67436 Y25 -0.15233 0.00000 0.00000 0.00198 0.00139 -0.15094 Z25 -2.10948 0.00000 0.00000 -0.00927 -0.00859 -2.11807 X26 -9.10409 0.00000 0.00000 0.00407 0.00380 -9.10029 Y26 5.49250 0.00000 0.00000 0.00073 0.00019 5.49269 Z26 -2.86613 0.00000 0.00000 -0.00983 -0.00934 -2.87547 X27 -9.90652 0.00000 0.00000 0.00605 0.00573 -9.90079 Y27 3.43472 0.00000 0.00000 0.00013 -0.00049 3.43423 Z27 -5.38730 0.00000 0.00000 -0.00998 -0.00941 -5.39671 X28 -6.91336 0.00000 0.00000 0.00674 0.00636 -6.90700 Y28 4.97221 0.00000 0.00000 -0.00123 -0.00173 4.97047 Z28 -5.36743 0.00000 0.00000 -0.00708 -0.00669 -5.37413 X29 4.21103 0.00000 0.00000 -0.00070 -0.00068 4.21036 Y29 7.72706 0.00000 0.00000 -0.00746 -0.00731 7.71976 Z29 4.46420 0.00000 0.00000 0.00592 0.00565 4.46985 X30 2.64865 0.00000 0.00000 -0.01108 -0.01086 2.63779 Y30 6.39930 0.00000 0.00000 0.00058 0.00071 6.40001 Z30 7.11812 -0.00001 0.00000 0.00381 0.00366 7.12177 X31 0.88459 0.00000 0.00000 -0.00122 -0.00119 0.88340 Y31 7.54217 0.00000 0.00000 -0.00135 -0.00134 7.54083 Z31 4.50414 0.00000 0.00000 -0.00364 -0.00372 4.50042 X32 6.87815 0.00000 0.00000 -0.00557 -0.00543 6.87272 Y32 3.92027 0.00000 0.00000 -0.01682 -0.01657 3.90370 Z32 3.61071 0.00000 0.00000 0.01388 0.01354 3.62425 X33 5.53159 0.00000 0.00000 -0.01337 -0.01309 5.51850 Y33 0.86024 0.00000 0.00000 -0.01326 -0.01306 0.84718 Z33 3.74741 0.00001 0.00000 0.02784 0.02763 3.77505 X34 5.65316 0.00000 0.00000 -0.01154 -0.01119 5.64197 Y34 2.75794 0.00000 0.00000 0.00004 0.00029 2.75823 Z34 6.49977 -0.00001 0.00000 0.01801 0.01776 6.51753 X35 1.18225 0.00000 0.00000 0.00120 0.00117 1.18343 Y35 0.32340 0.00000 0.00000 -0.00144 -0.00154 0.32186 Z35 -2.31404 0.00000 0.00000 0.00047 0.00050 -2.31354 X36 1.81830 0.00000 0.00000 0.00146 0.00170 1.81999 Y36 -3.83655 0.00000 0.00000 0.00134 0.00129 -3.83526 Z36 -0.71327 0.00000 0.00000 0.00106 0.00113 -0.71213 X37 2.07213 0.00000 0.00000 -0.00296 -0.00279 2.06934 Y37 -4.74706 0.00000 0.00000 0.00021 0.00014 -4.74691 Z37 -2.53727 0.00000 0.00000 0.00105 0.00113 -2.53614 X38 3.39504 0.00000 0.00000 0.00501 0.00519 3.40023 Y38 -1.85921 0.00000 0.00000 -0.00059 -0.00056 -1.85977 Z38 -0.13987 0.00000 0.00000 -0.00209 -0.00214 -0.14201 X39 -0.68683 0.00000 0.00000 0.00098 0.00093 -0.68590 Y39 2.09710 -0.00001 0.00000 -0.00187 -0.00204 2.09507 Z39 -1.55396 0.00000 0.00000 0.00120 0.00131 -1.55265 X40 -0.21530 0.00000 0.00000 0.00167 0.00144 -0.21386 Y40 3.07415 0.00000 0.00000 0.00008 -0.00010 3.07405 Z40 -3.82766 0.00000 0.00000 0.00220 0.00226 -3.82540 X41 3.09442 0.00001 0.00000 0.00899 0.00922 3.10365 Y41 -0.85809 0.00000 0.00000 0.00077 0.00082 -0.85727 Z41 1.61850 0.00000 0.00000 -0.00244 -0.00248 1.61601 X42 5.81262 0.00002 0.00000 0.00232 0.00241 5.81503 Y42 -1.44342 0.00000 0.00000 -0.00076 -0.00065 -1.44407 Z42 -1.47619 -0.00001 0.00000 -0.00626 -0.00644 -1.48264 X43 7.19369 -0.00002 0.00000 -0.00563 -0.00550 7.18819 Y43 -3.49199 0.00001 0.00000 0.00133 0.00148 -3.49051 Z43 -2.40688 0.00001 0.00000 -0.02243 -0.02265 -2.42953 X44 6.78332 -0.00001 0.00000 0.00782 0.00780 6.79112 Y44 0.99610 -0.00002 0.00000 -0.00149 -0.00134 0.99476 Z44 -1.77983 0.00000 0.00000 0.00570 0.00542 -1.77440 X45 9.48700 0.00001 0.00000 -0.00828 -0.00823 9.47877 Y45 -3.11220 0.00002 0.00000 0.00290 0.00313 -3.10907 Z45 -3.63289 0.00000 0.00000 -0.02682 -0.02717 -3.66005 X46 6.49720 0.00000 0.00000 -0.00939 -0.00917 6.48803 Y46 -5.40098 0.00002 0.00000 0.00147 0.00160 -5.39938 Z46 -2.13969 0.00000 0.00000 -0.03173 -0.03187 -2.17156 X47 9.07347 0.00002 0.00000 0.00522 0.00512 9.07859 Y47 1.36964 -0.00002 0.00000 0.00006 0.00028 1.36992 Z47 -2.99872 -0.00001 0.00000 0.00133 0.00092 -2.99780 X48 5.68828 0.00001 0.00000 0.01368 0.01363 5.70191 Y48 2.57972 -0.00002 0.00000 -0.00284 -0.00272 2.57700 Z48 -1.08770 -0.00001 0.00000 0.01796 0.01771 -1.06999 X49 10.43312 -0.00002 0.00000 -0.00288 -0.00295 10.43017 Y49 -0.68170 0.00000 0.00000 0.00222 0.00248 -0.67922 Z49 -3.93171 0.00001 0.00000 -0.01502 -0.01546 -3.94717 X50 10.53831 -0.00001 0.00000 -0.01437 -0.01429 10.52402 Y50 -4.72175 0.00002 0.00000 0.00455 0.00480 -4.71694 Z50 -4.34032 0.00001 0.00000 -0.03944 -0.03981 -4.38013 X51 9.79996 0.00000 0.00000 0.00950 0.00930 9.80927 Y51 3.27129 -0.00002 0.00000 -0.00049 -0.00024 3.27105 Z51 -3.23203 0.00000 0.00000 0.01072 0.01024 -3.22179 X52 12.22360 0.00000 0.00000 -0.00486 -0.00499 12.21860 Y52 -0.38426 0.00000 0.00000 0.00328 0.00360 -0.38066 Z52 -4.88179 0.00000 0.00000 -0.01841 -0.01895 -4.90074 X53 -0.10379 0.00000 0.00000 0.00317 0.00354 -0.10026 Y53 -4.91955 0.00000 0.00000 0.00402 0.00393 -4.91562 Z53 0.90542 0.00000 0.00000 0.00496 0.00516 0.91058 X54 -1.84650 0.00000 0.00000 0.00227 0.00265 -1.84385 Y54 -6.61243 0.00000 0.00000 0.00225 0.00206 -6.61037 Z54 -0.14463 0.00000 0.00000 0.00935 0.00967 -0.13496 X55 -0.23505 0.00000 0.00000 0.00548 0.00596 -0.22908 Y55 -4.38978 0.00000 0.00000 0.00828 0.00822 -4.38155 Z55 3.49859 0.00000 0.00000 0.00420 0.00440 3.50299 X56 -3.72077 0.00000 0.00000 0.00399 0.00450 -3.71627 Y56 -7.69081 0.00000 0.00000 0.00417 0.00393 -7.68688 Z56 1.33576 0.00000 0.00000 0.01292 0.01336 1.34912 X57 -1.73346 0.00000 0.00000 0.00032 0.00062 -1.73285 Y57 -7.05944 0.00000 0.00000 -0.00081 -0.00103 -7.06047 Z57 -2.14221 0.00000 0.00000 0.00993 0.01025 -2.13196 X58 -2.09407 0.00000 0.00000 0.00714 0.00775 -2.08632 Y58 -5.48297 0.00000 0.00000 0.01025 0.01014 -5.47283 Z58 4.97667 0.00000 0.00000 0.00774 0.00806 4.98472 X59 1.10746 0.00000 0.00000 0.00537 0.00585 1.11330 Y59 -3.10269 0.00000 0.00000 0.01053 0.01055 -3.09213 Z59 4.35569 0.00000 0.00000 0.00090 0.00100 4.35669 X60 -3.85213 0.00000 0.00000 0.00644 0.00706 -3.84506 Y60 -7.12074 0.00000 0.00000 0.00813 0.00793 -7.11281 Z60 3.89816 0.00000 0.00000 0.01214 0.01258 3.91074 X61 -5.07251 0.00000 0.00000 0.00337 0.00389 -5.06862 Y61 -8.98013 0.00000 0.00000 0.00264 0.00233 -8.97779 Z61 0.49730 0.00000 0.00000 0.01627 0.01680 0.51410 X62 -2.18246 0.00000 0.00000 0.00889 0.00959 -2.17288 Y62 -5.06059 0.00000 0.00000 0.01362 0.01355 -5.04704 Z62 6.97881 0.00000 0.00000 0.00711 0.00742 6.98623 X63 -5.30879 0.00000 0.00000 0.00775 0.00847 -5.30032 Y63 -7.96796 0.00000 0.00000 0.00972 0.00948 -7.95848 Z63 5.06259 0.00000 0.00000 0.01494 0.01547 5.07805 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.039813 0.001800 NO RMS Displacement 0.008183 0.001200 NO Predicted change in Energy=-2.137355D-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 2.132714 0.533188 -1.777598 2 8 0 3.252877 -0.064642 -2.405987 3 6 0 1.743017 -0.445483 -0.662903 4 8 0 2.698998 -1.469071 -0.746280 5 6 0 0.079502 -2.057024 0.342103 6 8 0 -1.304963 -2.193469 0.609897 7 6 0 0.691107 -1.668091 1.711906 8 8 0 -0.449935 -1.247282 2.448202 9 6 0 1.795548 -0.622872 1.693960 10 8 0 1.782397 0.232211 0.565941 11 6 0 4.806299 -0.283747 -0.555484 12 6 0 4.425375 -2.130211 -2.254536 13 6 0 3.819940 -0.976992 -1.488374 14 6 0 -1.487311 -2.115575 2.027298 15 6 0 -1.362990 -3.508634 2.646047 16 6 0 -2.831745 -1.504184 2.357798 17 1 0 1.340038 0.647883 -2.513109 18 1 0 2.381904 1.500285 -1.333014 19 1 0 0.497229 -3.014085 0.014257 20 1 0 1.105420 -2.562538 2.186501 21 1 0 1.692738 0.022143 2.566083 22 1 0 2.761227 -1.131878 1.746406 23 1 0 5.184785 -0.994237 0.182177 24 1 0 4.319178 0.538441 -0.028011 25 1 0 5.646533 0.109313 -1.131168 26 1 0 4.822140 -2.875241 -1.562848 27 1 0 5.239420 -1.770086 -2.885930 28 1 0 3.657782 -2.588150 -2.879509 29 1 0 -2.209385 -4.118586 2.325961 30 1 0 -1.376401 -3.432953 3.735082 31 1 0 -0.449115 -4.018487 2.339427 32 1 0 -3.625581 -2.098935 1.903602 33 1 0 -2.913894 -0.480191 1.999572 34 1 0 -2.972906 -1.507488 3.439814 35 8 0 -0.627726 -0.159698 -1.224004 36 6 0 -0.969696 2.029676 -0.351841 37 1 0 -1.105254 2.522206 -1.311444 38 6 0 -1.801965 0.978400 -0.059823 39 6 0 0.365304 -1.099231 -0.833751 40 8 0 0.114549 -1.604896 -2.041502 41 1 0 -1.641336 0.438263 0.864286 42 6 0 -3.080649 0.762133 -0.768901 43 6 0 -3.811789 1.848159 -1.256551 44 6 0 -3.593426 -0.528311 -0.936311 45 6 0 -5.024672 1.649589 -1.907309 46 1 0 -3.444178 2.857910 -1.109783 47 6 0 -4.804666 -0.723597 -1.583264 48 1 0 -3.013599 -1.367788 -0.573961 49 6 0 -5.524398 0.363911 -2.072231 50 1 0 -5.581300 2.502789 -2.277848 51 1 0 -5.188402 -1.729499 -1.711973 52 1 0 -6.471380 0.208434 -2.576528 53 6 0 0.046498 2.595183 0.510905 54 6 0 0.965136 3.500933 -0.034485 55 6 0 0.118526 2.297802 1.879426 56 6 0 1.955870 4.065126 0.754934 57 1 0 0.903361 3.750470 -1.088457 58 6 0 1.101197 2.869794 2.667708 59 1 0 -0.588701 1.608316 2.325201 60 6 0 2.027909 3.746754 2.106933 61 1 0 2.668383 4.755311 0.319043 62 1 0 1.149998 2.633056 3.724231 63 1 0 2.797914 4.189930 2.727870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1756676 0.1136134 0.1026533 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 3834.2307041886 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 = 3834.1651798292 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000311 -0.000404 Ang= -0.06 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= 44098668. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 3822. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 3833 2163. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 3822. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2492 870. Error on total polarization charges = 0.01507 SCF Done: E(RwB97XD) = -1535.14902029 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 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 0.12086809D+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. 189 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.38D+02 1.04D+01. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 4.00D+01 1.27D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 1.64D+00 1.59D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.15D-02 1.25D-02. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.77D-04 9.28D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.17D-06 9.22D-05. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 7.73D-09 6.71D-06. 64 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 4.76D-11 3.51D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.58D-13 2.54D-08. 2 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.48D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1383 with 192 vectors. Isotropic polarizability for W= 0.000000 456.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000826 -0.000001703 -0.000000067 2 8 -0.000000736 -0.000001338 -0.000001352 3 6 -0.000000960 0.000002281 0.000001076 4 8 -0.000000743 -0.000000755 -0.000001244 5 6 0.000001264 0.000002291 0.000001811 6 8 -0.000003881 -0.000001606 0.000002220 7 6 0.000001409 0.000001936 -0.000002433 8 8 0.000001900 0.000003505 -0.000005614 9 6 0.000001090 0.000002484 0.000000214 10 8 -0.000000054 0.000000281 -0.000000661 11 6 0.000000413 0.000000853 -0.000000307 12 6 0.000000879 0.000000018 -0.000000940 13 6 0.000001671 0.000000199 0.000000024 14 6 0.000000831 -0.000000844 -0.000002341 15 6 0.000000934 0.000001902 -0.000000045 16 6 0.000001701 -0.000001943 0.000000534 17 1 0.000000232 0.000000615 0.000000354 18 1 -0.000000407 0.000000209 0.000000115 19 1 0.000002268 -0.000002631 0.000001474 20 1 0.000002081 -0.000000713 -0.000000855 21 1 0.000000152 -0.000000166 -0.000000935 22 1 0.000001174 0.000000211 -0.000000225 23 1 0.000000220 0.000000379 -0.000000398 24 1 0.000000202 0.000000447 -0.000000201 25 1 0.000000106 0.000000366 0.000000179 26 1 0.000000560 0.000000064 -0.000000574 27 1 0.000000345 -0.000000073 -0.000000187 28 1 -0.000000117 -0.000000436 -0.000000217 29 1 -0.000002236 -0.000001127 0.000001146 30 1 0.000000432 0.000001267 -0.000005306 31 1 0.000003593 -0.000003946 -0.000000388 32 1 -0.000004695 -0.000004549 0.000004099 33 1 -0.000000281 0.000010825 0.000000642 34 1 0.000000229 0.000000710 -0.000007747 35 8 -0.000000302 -0.000002103 0.000000015 36 6 -0.000000287 0.000000146 0.000000467 37 1 -0.000000170 -0.000000096 0.000001657 38 6 0.000000820 -0.000002852 -0.000000779 39 6 0.000000432 -0.000000641 -0.000001346 40 8 -0.000001469 -0.000001228 0.000000354 41 1 -0.000001925 -0.000000655 0.000002461 42 6 0.000011732 -0.000008170 -0.000007882 43 6 -0.000012395 0.000012022 0.000008762 44 6 -0.000004123 -0.000009075 0.000000802 45 6 0.000005685 0.000005066 -0.000001540 46 1 -0.000000142 0.000009798 0.000001391 47 6 0.000011700 -0.000014959 -0.000007965 48 1 0.000009025 -0.000012924 -0.000001882 49 6 -0.000013267 0.000005471 0.000008345 50 1 -0.000008306 0.000014543 0.000006243 51 1 -0.000000297 -0.000011104 -0.000000948 52 1 -0.000001446 0.000000730 0.000001019 53 6 -0.000000472 -0.000000444 0.000002077 54 6 -0.000000863 0.000000118 0.000002781 55 6 -0.000000939 0.000001827 -0.000000164 56 6 -0.000000677 0.000000959 0.000002060 57 1 -0.000000903 0.000000270 0.000001785 58 6 -0.000000473 0.000001157 -0.000000081 59 1 -0.000002052 -0.000001238 -0.000000743 60 6 0.000000058 0.000001740 0.000000879 61 1 0.000000403 0.000001253 0.000001397 62 1 -0.000000192 0.000000350 -0.000000968 63 1 0.000000445 0.000001025 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014959 RMS 0.000003881 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.13915 0.00004 0.00026 0.00039 0.00040 Eigenvalues --- 0.00046 0.00051 0.00076 0.00096 0.00124 Eigenvalues --- 0.00134 0.00143 0.00179 0.00204 0.00263 Eigenvalues --- 0.00280 0.00326 0.00433 0.00530 0.00553 Eigenvalues --- 0.00568 0.00598 0.00751 0.00941 0.01051 Eigenvalues --- 0.01147 0.01295 0.01479 0.01499 0.01559 Eigenvalues --- 0.01564 0.01674 0.01919 0.01979 0.02314 Eigenvalues --- 0.02521 0.02784 0.03055 0.03089 0.03208 Eigenvalues --- 0.03283 0.03335 0.03488 0.03593 0.03901 Eigenvalues --- 0.04267 0.04838 0.04884 0.05172 0.05247 Eigenvalues --- 0.05272 0.05304 0.05424 0.05440 0.05574 Eigenvalues --- 0.05674 0.05832 0.05849 0.06057 0.06119 Eigenvalues --- 0.06184 0.06329 0.06396 0.06758 0.06915 Eigenvalues --- 0.07154 0.07350 0.07417 0.07478 0.07934 Eigenvalues --- 0.08583 0.09147 0.09337 0.09529 0.09663 Eigenvalues --- 0.09747 0.09987 0.10260 0.10306 0.10432 Eigenvalues --- 0.10551 0.10701 0.10782 0.11318 0.11522 Eigenvalues --- 0.11796 0.12277 0.12511 0.12567 0.13113 Eigenvalues --- 0.13694 0.13975 0.14798 0.15328 0.15638 Eigenvalues --- 0.16750 0.17395 0.17902 0.18243 0.18327 Eigenvalues --- 0.18591 0.19302 0.19997 0.20616 0.20647 Eigenvalues --- 0.20715 0.21550 0.21957 0.22191 0.22589 Eigenvalues --- 0.22910 0.23536 0.24717 0.24815 0.25772 Eigenvalues --- 0.26354 0.27885 0.30327 0.30839 0.33249 Eigenvalues --- 0.34271 0.36583 0.36968 0.38585 0.41242 Eigenvalues --- 0.42699 0.44387 0.45416 0.45937 0.46223 Eigenvalues --- 0.48178 0.51439 0.54114 0.56578 0.56824 Eigenvalues --- 0.57403 0.58444 0.60432 0.62432 0.63586 Eigenvalues --- 0.63820 0.64994 0.68342 0.68780 0.68849 Eigenvalues --- 0.72971 0.73345 0.75431 0.76007 0.78485 Eigenvalues --- 0.79155 0.79178 0.79722 0.80488 0.80824 Eigenvalues --- 0.82689 0.82794 0.83719 0.84380 0.85234 Eigenvalues --- 0.85390 0.85820 0.86148 0.86806 0.88901 Eigenvalues --- 0.89395 0.89795 0.91523 0.92675 0.94636 Eigenvalues --- 0.98255 1.00955 1.02035 1.02968 1.10483 Eigenvalues --- 1.10875 1.13181 1.13954 1.23769 1.30266 Eigenvalues --- 1.30559 1.30789 1.32104 Eigenvectors required to have negative eigenvalues: Y35 Z35 Y38 X35 Y40 1 0.61647 -0.43947 -0.31945 -0.26045 -0.24905 X40 Z39 X38 Z38 X36 1 0.21973 0.19089 0.17032 0.16745 0.13677 RFO step: Lambda0=2.163186297D-12 Lambda=-2.00605842D-08. Linear search not attempted -- option 19 set. TrRot= 0.000003 -0.000001 -0.000005 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.03940 0.00000 0.00000 0.00008 0.00008 -4.03932 Y1 -0.95950 0.00000 0.00000 0.00003 0.00004 -0.95946 Z1 -3.36267 0.00000 0.00000 -0.00008 -0.00009 -3.36276 X2 -6.15512 0.00000 0.00000 0.00000 0.00002 -6.15510 Y2 0.18984 0.00000 0.00000 -0.00002 -0.00001 0.18983 Z2 -4.53315 0.00000 0.00000 -0.00001 -0.00002 -4.53318 X3 -3.29263 0.00000 0.00000 0.00005 0.00006 -3.29257 Y3 0.86443 0.00000 0.00000 0.00001 0.00002 0.86445 Z3 -1.23770 0.00000 0.00000 -0.00005 -0.00006 -1.23776 X4 -5.09334 0.00000 0.00000 0.00001 0.00002 -5.09332 Y4 2.80603 0.00000 0.00000 -0.00003 -0.00002 2.80601 Z4 -1.37020 0.00000 0.00000 0.00001 -0.00001 -1.37020 X5 -0.13534 0.00000 0.00000 -0.00002 -0.00001 -0.13535 Y5 3.87890 0.00000 0.00000 0.00010 0.00010 3.87899 Z5 0.68788 0.00000 0.00000 -0.00011 -0.00011 0.68777 X6 2.48280 0.00000 0.00000 -0.00003 -0.00002 2.48278 Y6 4.12293 0.00000 0.00000 0.00038 0.00038 4.12330 Z6 1.19107 0.00000 0.00000 -0.00022 -0.00023 1.19085 X7 -1.28793 0.00000 0.00000 0.00020 0.00020 -1.28773 Y7 3.11929 0.00000 0.00000 -0.00007 -0.00007 3.11922 Z7 3.27073 0.00000 0.00000 -0.00009 -0.00009 3.27064 X8 0.86874 0.00000 0.00000 0.00034 0.00034 0.86908 Y8 2.30210 0.00000 0.00000 -0.00004 -0.00004 2.30206 Z8 4.64869 -0.00001 0.00000 -0.00030 -0.00030 4.64839 X9 -3.38136 0.00000 0.00000 0.00024 0.00024 -3.38112 Y9 1.15120 0.00000 0.00000 -0.00011 -0.00010 1.15110 Z9 3.21973 0.00000 0.00000 -0.00003 -0.00004 3.21969 X10 -3.36618 0.00000 0.00000 0.00012 0.00012 -3.36606 Y10 -0.44132 0.00000 0.00000 -0.00004 -0.00004 -0.44135 Z10 1.07049 0.00000 0.00000 -0.00008 -0.00009 1.07040 X11 -9.08189 0.00000 0.00000 0.00010 0.00011 -9.08178 Y11 0.57487 0.00000 0.00000 -0.00017 -0.00015 0.57471 Z11 -1.02556 0.00000 0.00000 0.00009 0.00007 -1.02549 X12 -8.35778 0.00000 0.00000 -0.00011 -0.00009 -8.35787 Y12 4.09681 0.00000 0.00000 -0.00009 -0.00007 4.09673 Z12 -4.19950 0.00000 0.00000 0.00013 0.00011 -4.19939 X13 -7.21753 0.00000 0.00000 0.00000 0.00002 -7.21752 Y13 1.89823 0.00000 0.00000 -0.00008 -0.00007 1.89816 Z13 -2.77806 0.00000 0.00000 0.00005 0.00004 -2.77802 X14 2.83260 0.00000 0.00000 0.00013 0.00013 2.83274 Y14 3.94534 0.00000 0.00000 0.00023 0.00023 3.94557 Z14 3.86705 0.00000 0.00000 -0.00026 -0.00026 3.86679 X15 2.60853 0.00000 0.00000 -0.00012 -0.00011 2.60842 Y15 6.56562 0.00000 0.00000 0.00011 0.00011 6.56573 Z15 5.06554 0.00000 0.00000 -0.00006 -0.00006 5.06548 X16 5.37085 0.00000 0.00000 0.00026 0.00026 5.37111 Y16 2.77520 0.00000 0.00000 0.00049 0.00047 2.77567 Z16 4.47345 0.00000 0.00000 -0.00041 -0.00041 4.47304 X17 -2.54511 0.00000 0.00000 0.00006 0.00007 -2.54504 Y17 -1.16575 0.00000 0.00000 0.00015 0.00015 -1.16560 Z17 -4.75810 0.00000 0.00000 -0.00011 -0.00012 -4.75822 X18 -4.51433 0.00000 0.00000 0.00016 0.00016 -4.51417 Y18 -2.79463 0.00000 0.00000 -0.00001 0.00000 -2.79463 Z18 -2.54155 0.00000 0.00000 -0.00013 -0.00014 -2.54169 X19 -0.92029 0.00000 0.00000 -0.00023 -0.00022 -0.92050 Y19 5.69663 0.00000 0.00000 0.00001 0.00001 5.69665 Z19 0.08986 0.00000 0.00000 -0.00004 -0.00005 0.08981 X20 -2.06359 0.00000 0.00000 0.00022 0.00022 -2.06336 Y20 4.80210 0.00000 0.00000 -0.00015 -0.00015 4.80195 Z20 4.18770 0.00000 0.00000 0.00007 0.00006 4.18776 X21 -3.18746 0.00000 0.00000 0.00035 0.00035 -3.18711 Y21 -0.08626 0.00000 0.00000 -0.00016 -0.00016 -0.08642 Z21 4.85395 0.00000 0.00000 -0.00009 -0.00010 4.85385 X22 -5.20295 0.00000 0.00000 0.00024 0.00024 -5.20271 Y22 2.11770 0.00000 0.00000 -0.00013 -0.00012 2.11758 Z22 3.33329 0.00000 0.00000 0.00011 0.00010 3.33339 X23 -9.78989 0.00000 0.00000 0.00012 0.00013 -9.78976 Y23 1.90442 0.00000 0.00000 -0.00022 -0.00020 1.90422 Z23 0.38456 0.00000 0.00000 0.00015 0.00012 0.38468 X24 -8.16419 0.00000 0.00000 0.00019 0.00019 -8.16400 Y24 -0.99256 0.00000 0.00000 -0.00016 -0.00015 -0.99270 Z24 -0.04782 0.00000 0.00000 0.00002 0.00000 -0.04782 X25 -10.67436 0.00000 0.00000 0.00008 0.00009 -10.67427 Y25 -0.15094 0.00000 0.00000 -0.00019 -0.00017 -0.15112 Z25 -2.11807 0.00000 0.00000 0.00014 0.00011 -2.11796 X26 -9.10029 0.00000 0.00000 -0.00006 -0.00004 -9.10033 Y26 5.49269 0.00000 0.00000 -0.00011 -0.00010 5.49259 Z26 -2.87547 0.00000 0.00000 0.00019 0.00016 -2.87530 X27 -9.90079 0.00000 0.00000 -0.00016 -0.00014 -9.90093 Y27 3.43423 0.00000 0.00000 -0.00010 -0.00008 3.43414 Z27 -5.39671 0.00000 0.00000 0.00021 0.00018 -5.39652 X28 -6.90700 0.00000 0.00000 -0.00019 -0.00016 -6.90717 Y28 4.97047 0.00000 0.00000 -0.00006 -0.00004 4.97043 Z28 -5.37413 0.00000 0.00000 0.00006 0.00005 -5.37408 X29 4.21036 0.00000 0.00000 -0.00035 -0.00034 4.21002 Y29 7.71976 0.00000 0.00000 0.00039 0.00038 7.72013 Z29 4.46985 0.00000 0.00000 -0.00012 -0.00012 4.46973 X30 2.63779 0.00000 0.00000 0.00009 0.00010 2.63789 Y30 6.40001 0.00000 0.00000 -0.00001 -0.00002 6.40000 Z30 7.12177 -0.00001 0.00000 -0.00009 -0.00009 7.12168 X31 0.88340 0.00000 0.00000 -0.00030 -0.00029 0.88311 Y31 7.54083 0.00000 0.00000 -0.00012 -0.00013 7.54071 Z31 4.50042 0.00000 0.00000 0.00015 0.00015 4.50057 X32 6.87272 0.00000 0.00000 0.00016 0.00016 6.87289 Y32 3.90370 0.00000 0.00000 0.00110 0.00108 3.90478 Z32 3.62425 0.00000 0.00000 0.00028 0.00028 3.62453 X33 5.51850 0.00000 0.00000 0.00074 0.00074 5.51923 Y33 0.84718 0.00001 0.00000 0.00085 0.00083 0.84801 Z33 3.77505 0.00000 0.00000 -0.00121 -0.00121 3.77384 X34 5.64197 0.00000 0.00000 -0.00001 -0.00002 5.64195 Y34 2.75823 0.00000 0.00000 -0.00028 -0.00029 2.75794 Z34 6.51753 -0.00001 0.00000 -0.00041 -0.00040 6.51713 X35 1.18343 0.00000 0.00000 0.00003 0.00004 1.18347 Y35 0.32186 0.00000 0.00000 -0.00001 -0.00002 0.32185 Z35 -2.31354 0.00000 0.00000 0.00005 0.00005 -2.31350 X36 1.81999 0.00000 0.00000 -0.00011 -0.00011 1.81988 Y36 -3.83526 0.00000 0.00000 0.00000 -0.00001 -3.83527 Z36 -0.71213 0.00000 0.00000 0.00007 0.00007 -0.71206 X37 2.06934 0.00000 0.00000 -0.00012 -0.00012 2.06922 Y37 -4.74691 0.00000 0.00000 0.00007 0.00007 -4.74685 Z37 -2.53614 0.00000 0.00000 0.00004 0.00004 -2.53610 X38 3.40023 0.00000 0.00000 -0.00007 -0.00007 3.40016 Y38 -1.85977 0.00000 0.00000 -0.00007 -0.00008 -1.85984 Z38 -0.14201 0.00000 0.00000 0.00019 0.00019 -0.14182 X39 -0.68590 0.00000 0.00000 0.00004 0.00005 -0.68585 Y39 2.09507 0.00000 0.00000 0.00003 0.00003 2.09510 Z39 -1.55265 0.00000 0.00000 -0.00006 -0.00007 -1.55272 X40 -0.21386 0.00000 0.00000 0.00008 0.00009 -0.21377 Y40 3.07405 0.00000 0.00000 -0.00005 -0.00005 3.07400 Z40 -3.82540 0.00000 0.00000 -0.00008 -0.00009 -3.82549 X41 3.10365 0.00000 0.00000 -0.00012 -0.00012 3.10353 Y41 -0.85727 0.00000 0.00000 -0.00016 -0.00017 -0.85744 Z41 1.61601 0.00000 0.00000 0.00025 0.00025 1.61627 X42 5.81503 0.00001 0.00000 -0.00005 -0.00005 5.81498 Y42 -1.44407 -0.00001 0.00000 -0.00006 -0.00007 -1.44414 Z42 -1.48264 -0.00001 0.00000 0.00023 0.00024 -1.48240 X43 7.18819 -0.00001 0.00000 -0.00031 -0.00031 7.18788 Y43 -3.49051 0.00001 0.00000 0.00004 0.00002 -3.49049 Z43 -2.42953 0.00001 0.00000 -0.00018 -0.00017 -2.42970 X44 6.79112 0.00000 0.00000 0.00022 0.00023 6.79134 Y44 0.99476 -0.00001 0.00000 -0.00015 -0.00016 0.99459 Z44 -1.77440 0.00000 0.00000 0.00065 0.00066 -1.77374 X45 9.47877 0.00001 0.00000 -0.00033 -0.00032 9.47845 Y45 -3.10907 0.00001 0.00000 0.00005 0.00003 -3.10905 Z45 -3.66005 0.00000 0.00000 -0.00020 -0.00018 -3.66024 X46 6.48803 0.00000 0.00000 -0.00049 -0.00050 6.48753 Y46 -5.39938 0.00001 0.00000 0.00009 0.00008 -5.39930 Z46 -2.17156 0.00000 0.00000 -0.00049 -0.00048 -2.17204 X47 9.07859 0.00001 0.00000 0.00020 0.00021 9.07880 Y47 1.36992 -0.00001 0.00000 -0.00013 -0.00015 1.36976 Z47 -2.99780 -0.00001 0.00000 0.00064 0.00065 -2.99715 X48 5.70191 0.00001 0.00000 0.00047 0.00048 5.70239 Y48 2.57700 -0.00001 0.00000 -0.00019 -0.00020 2.57680 Z48 -1.06999 0.00000 0.00000 0.00100 0.00101 -1.06898 X49 10.43017 -0.00001 0.00000 -0.00008 -0.00007 10.43011 Y49 -0.67922 0.00001 0.00000 -0.00004 -0.00006 -0.67928 Z49 -3.94717 0.00001 0.00000 0.00021 0.00022 -3.94695 X50 10.52402 -0.00001 0.00000 -0.00054 -0.00054 10.52348 Y50 -4.71694 0.00001 0.00000 0.00012 0.00010 -4.71684 Z50 -4.38013 0.00001 0.00000 -0.00052 -0.00051 -4.38064 X51 9.80927 0.00000 0.00000 0.00041 0.00043 9.80969 Y51 3.27105 -0.00001 0.00000 -0.00020 -0.00022 3.27082 Z51 -3.22179 0.00000 0.00000 0.00098 0.00099 -3.22080 X52 12.21860 0.00000 0.00000 -0.00009 -0.00008 12.21853 Y52 -0.38066 0.00000 0.00000 -0.00003 -0.00005 -0.38071 Z52 -4.90074 0.00000 0.00000 0.00019 0.00021 -4.90053 X53 -0.10026 0.00000 0.00000 -0.00013 -0.00013 -0.10039 Y53 -4.91562 0.00000 0.00000 -0.00005 -0.00005 -4.91567 Z53 0.91058 0.00000 0.00000 0.00002 0.00001 0.91060 X54 -1.84385 0.00000 0.00000 -0.00016 -0.00017 -1.84402 Y54 -6.61037 0.00000 0.00000 0.00003 0.00003 -6.61033 Z54 -0.13496 0.00000 0.00000 -0.00004 -0.00005 -0.13501 X55 -0.22908 0.00000 0.00000 -0.00012 -0.00013 -0.22922 Y55 -4.38155 0.00000 0.00000 -0.00015 -0.00015 -4.38170 Z55 3.50299 0.00000 0.00000 0.00003 0.00003 3.50302 X56 -3.71627 0.00000 0.00000 -0.00018 -0.00020 -3.71647 Y56 -7.68688 0.00000 0.00000 0.00002 0.00002 -7.68686 Z56 1.34912 0.00000 0.00000 -0.00009 -0.00010 1.34902 X57 -1.73285 0.00000 0.00000 -0.00018 -0.00019 -1.73304 Y57 -7.06047 0.00000 0.00000 0.00011 0.00012 -7.06035 Z57 -2.13196 0.00000 0.00000 -0.00006 -0.00007 -2.13203 X58 -2.08632 0.00000 0.00000 -0.00014 -0.00016 -2.08648 Y58 -5.47283 0.00000 0.00000 -0.00017 -0.00016 -5.47299 Z58 4.98472 0.00000 0.00000 -0.00001 -0.00002 4.98470 X59 1.11330 0.00000 0.00000 -0.00009 -0.00010 1.11320 Y59 -3.09213 0.00000 0.00000 -0.00023 -0.00023 -3.09236 Z59 4.35669 0.00000 0.00000 0.00009 0.00009 4.35678 X60 -3.84506 0.00000 0.00000 -0.00017 -0.00019 -3.84526 Y60 -7.11281 0.00000 0.00000 -0.00008 -0.00008 -7.11289 Z60 3.91074 0.00000 0.00000 -0.00007 -0.00009 3.91065 X61 -5.06862 0.00000 0.00000 -0.00021 -0.00023 -5.06885 Y61 -8.97779 0.00000 0.00000 0.00009 0.00010 -8.97770 Z61 0.51410 0.00000 0.00000 -0.00014 -0.00016 0.51394 X62 -2.17288 0.00000 0.00000 -0.00013 -0.00015 -2.17303 Y62 -5.04704 0.00000 0.00000 -0.00025 -0.00024 -5.04728 Z62 6.98623 0.00000 0.00000 0.00000 -0.00001 6.98622 X63 -5.30032 0.00000 0.00000 -0.00019 -0.00021 -5.30053 Y63 -7.95848 0.00000 0.00000 -0.00010 -0.00009 -7.95857 Z63 5.07805 0.00000 0.00000 -0.00011 -0.00012 5.07793 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.050889D-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 2.132714 0.533188 -1.777598 2 8 0 3.252877 -0.064642 -2.405987 3 6 0 1.743017 -0.445483 -0.662903 4 8 0 2.698998 -1.469071 -0.746280 5 6 0 0.079502 -2.057024 0.342103 6 8 0 -1.304963 -2.193469 0.609897 7 6 0 0.691107 -1.668091 1.711906 8 8 0 -0.449935 -1.247282 2.448202 9 6 0 1.795548 -0.622872 1.693960 10 8 0 1.782397 0.232211 0.565941 11 6 0 4.806299 -0.283747 -0.555484 12 6 0 4.425375 -2.130211 -2.254536 13 6 0 3.819940 -0.976992 -1.488374 14 6 0 -1.487311 -2.115575 2.027298 15 6 0 -1.362990 -3.508634 2.646047 16 6 0 -2.831745 -1.504184 2.357798 17 1 0 1.340038 0.647883 -2.513109 18 1 0 2.381904 1.500285 -1.333014 19 1 0 0.497229 -3.014085 0.014257 20 1 0 1.105420 -2.562538 2.186501 21 1 0 1.692738 0.022143 2.566083 22 1 0 2.761227 -1.131878 1.746406 23 1 0 5.184785 -0.994237 0.182177 24 1 0 4.319178 0.538441 -0.028011 25 1 0 5.646533 0.109313 -1.131168 26 1 0 4.822140 -2.875241 -1.562848 27 1 0 5.239420 -1.770086 -2.885930 28 1 0 3.657782 -2.588150 -2.879509 29 1 0 -2.209385 -4.118586 2.325961 30 1 0 -1.376401 -3.432953 3.735082 31 1 0 -0.449115 -4.018487 2.339427 32 1 0 -3.625581 -2.098935 1.903602 33 1 0 -2.913894 -0.480191 1.999572 34 1 0 -2.972906 -1.507488 3.439814 35 8 0 -0.627726 -0.159698 -1.224004 36 6 0 -0.969696 2.029676 -0.351841 37 1 0 -1.105254 2.522206 -1.311444 38 6 0 -1.801965 0.978400 -0.059823 39 6 0 0.365304 -1.099231 -0.833751 40 8 0 0.114549 -1.604896 -2.041502 41 1 0 -1.641336 0.438263 0.864286 42 6 0 -3.080649 0.762133 -0.768901 43 6 0 -3.811789 1.848159 -1.256551 44 6 0 -3.593426 -0.528311 -0.936311 45 6 0 -5.024672 1.649589 -1.907309 46 1 0 -3.444178 2.857910 -1.109783 47 6 0 -4.804666 -0.723597 -1.583264 48 1 0 -3.013599 -1.367788 -0.573961 49 6 0 -5.524398 0.363911 -2.072231 50 1 0 -5.581300 2.502789 -2.277848 51 1 0 -5.188402 -1.729499 -1.711973 52 1 0 -6.471380 0.208434 -2.576528 53 6 0 0.046498 2.595183 0.510905 54 6 0 0.965136 3.500933 -0.034485 55 6 0 0.118526 2.297802 1.879426 56 6 0 1.955870 4.065126 0.754934 57 1 0 0.903361 3.750470 -1.088457 58 6 0 1.101197 2.869794 2.667708 59 1 0 -0.588701 1.608316 2.325201 60 6 0 2.027909 3.746754 2.106933 61 1 0 2.668383 4.755311 0.319043 62 1 0 1.149998 2.633056 3.724231 63 1 0 2.797914 4.189930 2.727870 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1756676 0.1136134 0.1026533 ********************************************************************** 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 -- -19.31368 -19.26815 -19.26725 -19.26513 -19.26442 Alpha occ. eigenvalues -- -19.25743 -19.24989 -10.39991 -10.39617 -10.39505 Alpha occ. eigenvalues -- -10.39281 -10.34969 -10.34895 -10.33794 -10.33215 Alpha occ. eigenvalues -- -10.33205 -10.32935 -10.31152 -10.30614 -10.30226 Alpha occ. eigenvalues -- -10.30146 -10.30115 -10.29730 -10.29691 -10.29505 Alpha occ. eigenvalues -- -10.29255 -10.29177 -10.29078 -10.28767 -10.27875 Alpha occ. eigenvalues -- -10.27586 -10.27479 -10.27257 -1.22826 -1.21426 Alpha occ. eigenvalues -- -1.19529 -1.16068 -1.11281 -1.10576 -1.02298 Alpha occ. eigenvalues -- -0.98216 -0.97138 -0.92298 -0.92146 -0.91171 Alpha occ. eigenvalues -- -0.87502 -0.86207 -0.85553 -0.85346 -0.84160 Alpha occ. eigenvalues -- -0.82527 -0.80652 -0.80370 -0.79309 -0.74924 Alpha occ. eigenvalues -- -0.74348 -0.72993 -0.71645 -0.70989 -0.69450 Alpha occ. eigenvalues -- -0.69220 -0.68472 -0.66300 -0.66101 -0.63073 Alpha occ. eigenvalues -- -0.62627 -0.61655 -0.60935 -0.60586 -0.60054 Alpha occ. eigenvalues -- -0.58463 -0.57255 -0.56906 -0.56477 -0.56172 Alpha occ. eigenvalues -- -0.55764 -0.55362 -0.54698 -0.54593 -0.53923 Alpha occ. eigenvalues -- -0.53533 -0.52750 -0.52069 -0.51857 -0.51345 Alpha occ. eigenvalues -- -0.51033 -0.50643 -0.50124 -0.48882 -0.48653 Alpha occ. eigenvalues -- -0.48623 -0.48120 -0.47877 -0.47476 -0.47240 Alpha occ. eigenvalues -- -0.46772 -0.46541 -0.45890 -0.45597 -0.45091 Alpha occ. eigenvalues -- -0.44810 -0.44575 -0.44264 -0.44214 -0.43412 Alpha occ. eigenvalues -- -0.43289 -0.42814 -0.42203 -0.41881 -0.41072 Alpha occ. eigenvalues -- -0.38973 -0.38009 -0.37560 -0.36798 -0.35948 Alpha occ. eigenvalues -- -0.35399 -0.34233 -0.34174 -0.33703 -0.32746 Alpha occ. eigenvalues -- -0.29241 Alpha virt. eigenvalues -- -0.06428 0.01004 0.04883 0.05498 0.06586 Alpha virt. eigenvalues -- 0.10791 0.11433 0.11993 0.12605 0.13343 Alpha virt. eigenvalues -- 0.13522 0.14184 0.15378 0.15608 0.15883 Alpha virt. eigenvalues -- 0.16187 0.16691 0.16879 0.17239 0.17632 Alpha virt. eigenvalues -- 0.18134 0.18288 0.18683 0.19011 0.19528 Alpha virt. eigenvalues -- 0.20261 0.20351 0.20642 0.21157 0.21303 Alpha virt. eigenvalues -- 0.21983 0.22210 0.22452 0.22739 0.22885 Alpha virt. eigenvalues -- 0.23406 0.23654 0.23941 0.24163 0.24416 Alpha virt. eigenvalues -- 0.24971 0.25730 0.26021 0.26511 0.27520 Alpha virt. eigenvalues -- 0.27643 0.29471 0.29854 0.30113 0.30633 Alpha virt. eigenvalues -- 0.31659 0.31791 0.32132 0.32206 0.32459 Alpha virt. eigenvalues -- 0.33667 0.33869 0.34708 0.35094 0.35756 Alpha virt. eigenvalues -- 0.35959 0.36155 0.36626 0.36713 0.37194 Alpha virt. eigenvalues -- 0.37583 0.37858 0.38354 0.38732 0.39354 Alpha virt. eigenvalues -- 0.39897 0.40731 0.41130 0.41524 0.42431 Alpha virt. eigenvalues -- 0.43309 0.44230 0.44599 0.45534 0.46116 Alpha virt. eigenvalues -- 0.46422 0.47273 0.47722 0.47779 0.47960 Alpha virt. eigenvalues -- 0.48344 0.48568 0.48877 0.49061 0.49332 Alpha virt. eigenvalues -- 0.49924 0.50303 0.50840 0.51071 0.51259 Alpha virt. eigenvalues -- 0.51622 0.52335 0.52655 0.52923 0.53158 Alpha virt. eigenvalues -- 0.53438 0.53768 0.54078 0.54399 0.55443 Alpha virt. eigenvalues -- 0.55835 0.56236 0.56511 0.57393 0.57730 Alpha virt. eigenvalues -- 0.58285 0.58604 0.59294 0.59502 0.59917 Alpha virt. eigenvalues -- 0.60473 0.60570 0.61668 0.61791 0.62275 Alpha virt. eigenvalues -- 0.62645 0.62985 0.63765 0.63995 0.64097 Alpha virt. eigenvalues -- 0.64988 0.65616 0.65727 0.66040 0.66386 Alpha virt. eigenvalues -- 0.66867 0.67251 0.67282 0.67768 0.67862 Alpha virt. eigenvalues -- 0.68197 0.68472 0.68569 0.68858 0.68974 Alpha virt. eigenvalues -- 0.69417 0.70126 0.70204 0.70614 0.70893 Alpha virt. eigenvalues -- 0.71284 0.71408 0.72004 0.72351 0.72456 Alpha virt. eigenvalues -- 0.72965 0.73270 0.73709 0.74402 0.75194 Alpha virt. eigenvalues -- 0.75564 0.75678 0.76039 0.76753 0.77143 Alpha virt. eigenvalues -- 0.77784 0.78386 0.78590 0.79391 0.79714 Alpha virt. eigenvalues -- 0.80806 0.81635 0.81879 0.82401 0.82791 Alpha virt. eigenvalues -- 0.83612 0.84465 0.84546 0.85234 0.86395 Alpha virt. eigenvalues -- 0.87416 0.87814 0.88472 0.88880 0.89835 Alpha virt. eigenvalues -- 0.91134 0.91535 0.92210 0.92756 0.92862 Alpha virt. eigenvalues -- 0.93777 0.94283 0.95045 0.95451 0.96024 Alpha virt. eigenvalues -- 0.96691 0.97521 0.98056 0.99189 0.99975 Alpha virt. eigenvalues -- 1.00969 1.01241 1.01459 1.01772 1.02605 Alpha virt. eigenvalues -- 1.03931 1.05938 1.06039 1.06420 1.07102 Alpha virt. eigenvalues -- 1.07357 1.08050 1.09075 1.09492 1.09831 Alpha virt. eigenvalues -- 1.10555 1.11180 1.11529 1.13386 1.13837 Alpha virt. eigenvalues -- 1.14829 1.15004 1.16001 1.16210 1.16895 Alpha virt. eigenvalues -- 1.17741 1.18083 1.18869 1.19508 1.20721 Alpha virt. eigenvalues -- 1.21025 1.22033 1.23055 1.23371 1.24097 Alpha virt. eigenvalues -- 1.24459 1.25859 1.26123 1.27090 1.28767 Alpha virt. eigenvalues -- 1.29155 1.29614 1.30907 1.31980 1.32358 Alpha virt. eigenvalues -- 1.33507 1.34044 1.35502 1.36322 1.37624 Alpha virt. eigenvalues -- 1.38543 1.39576 1.40779 1.41297 1.42632 Alpha virt. eigenvalues -- 1.43204 1.43539 1.44934 1.46193 1.47318 Alpha virt. eigenvalues -- 1.47542 1.48712 1.49607 1.50305 1.50936 Alpha virt. eigenvalues -- 1.51404 1.52107 1.52709 1.53327 1.53487 Alpha virt. eigenvalues -- 1.53735 1.54519 1.54685 1.54931 1.55468 Alpha virt. eigenvalues -- 1.55887 1.56385 1.56925 1.57440 1.57899 Alpha virt. eigenvalues -- 1.58024 1.58520 1.59289 1.59792 1.60365 Alpha virt. eigenvalues -- 1.60514 1.60729 1.61784 1.62050 1.62726 Alpha virt. eigenvalues -- 1.63088 1.63835 1.64221 1.64258 1.64719 Alpha virt. eigenvalues -- 1.64866 1.65343 1.65572 1.66292 1.66754 Alpha virt. eigenvalues -- 1.67181 1.67669 1.68058 1.68482 1.68817 Alpha virt. eigenvalues -- 1.69252 1.70593 1.71032 1.71181 1.71648 Alpha virt. eigenvalues -- 1.71771 1.72425 1.73280 1.73727 1.74433 Alpha virt. eigenvalues -- 1.75020 1.75627 1.76903 1.77358 1.77939 Alpha virt. eigenvalues -- 1.78466 1.78843 1.79884 1.80095 1.80958 Alpha virt. eigenvalues -- 1.81377 1.81636 1.82034 1.83396 1.83589 Alpha virt. eigenvalues -- 1.84129 1.84596 1.85017 1.85407 1.85792 Alpha virt. eigenvalues -- 1.86186 1.86680 1.87400 1.88086 1.88646 Alpha virt. eigenvalues -- 1.89020 1.89157 1.90301 1.90682 1.91488 Alpha virt. eigenvalues -- 1.91689 1.92893 1.93537 1.94024 1.94591 Alpha virt. eigenvalues -- 1.94637 1.95948 1.96560 1.97474 1.97498 Alpha virt. eigenvalues -- 1.97811 1.98359 1.98684 1.98739 1.99736 Alpha virt. eigenvalues -- 1.99945 2.00334 2.00517 2.00747 2.00980 Alpha virt. eigenvalues -- 2.01750 2.02026 2.02282 2.02944 2.03477 Alpha virt. eigenvalues -- 2.03814 2.04250 2.04866 2.05959 2.06166 Alpha virt. eigenvalues -- 2.07213 2.08679 2.09724 2.09886 2.11239 Alpha virt. eigenvalues -- 2.12110 2.12379 2.14025 2.16041 2.16246 Alpha virt. eigenvalues -- 2.17227 2.17965 2.18449 2.19161 2.21204 Alpha virt. eigenvalues -- 2.21443 2.22658 2.23604 2.24132 2.25426 Alpha virt. eigenvalues -- 2.26705 2.26919 2.27068 2.28094 2.28529 Alpha virt. eigenvalues -- 2.30391 2.30692 2.33002 2.33824 2.34826 Alpha virt. eigenvalues -- 2.35533 2.36150 2.36804 2.37781 2.38905 Alpha virt. eigenvalues -- 2.39055 2.40278 2.40837 2.41395 2.42036 Alpha virt. eigenvalues -- 2.42229 2.43132 2.43620 2.43892 2.44343 Alpha virt. eigenvalues -- 2.45157 2.45819 2.46809 2.47987 2.48906 Alpha virt. eigenvalues -- 2.49867 2.50589 2.50972 2.52442 2.53147 Alpha virt. eigenvalues -- 2.53911 2.54358 2.55186 2.56170 2.57380 Alpha virt. eigenvalues -- 2.60336 2.60876 2.61019 2.61363 2.61661 Alpha virt. eigenvalues -- 2.61973 2.62703 2.63260 2.64482 2.65006 Alpha virt. eigenvalues -- 2.65131 2.65426 2.66035 2.66358 2.67616 Alpha virt. eigenvalues -- 2.68579 2.69077 2.69231 2.69581 2.69697 Alpha virt. eigenvalues -- 2.70956 2.71149 2.71703 2.72322 2.73210 Alpha virt. eigenvalues -- 2.73819 2.74078 2.74125 2.74301 2.74878 Alpha virt. eigenvalues -- 2.75858 2.76433 2.77111 2.77814 2.78773 Alpha virt. eigenvalues -- 2.79877 2.80162 2.81138 2.82837 2.83199 Alpha virt. eigenvalues -- 2.84322 2.84889 2.85170 2.86531 2.87394 Alpha virt. eigenvalues -- 2.88007 2.88534 2.89694 2.90793 2.91241 Alpha virt. eigenvalues -- 2.92033 2.92337 2.93080 2.94050 2.94581 Alpha virt. eigenvalues -- 2.95241 2.96553 2.96806 2.97070 2.97774 Alpha virt. eigenvalues -- 2.98517 2.99066 2.99768 3.00021 3.00620 Alpha virt. eigenvalues -- 3.01190 3.01530 3.02957 3.04133 3.04312 Alpha virt. eigenvalues -- 3.05818 3.06902 3.08166 3.08557 3.10196 Alpha virt. eigenvalues -- 3.10652 3.11770 3.13232 3.14277 3.15112 Alpha virt. eigenvalues -- 3.15631 3.16406 3.18347 3.19068 3.19633 Alpha virt. eigenvalues -- 3.20353 3.20953 3.21802 3.22650 3.24148 Alpha virt. eigenvalues -- 3.25614 3.26052 3.27128 3.27687 3.28851 Alpha virt. eigenvalues -- 3.29377 3.30377 3.32148 3.32643 3.33146 Alpha virt. eigenvalues -- 3.34436 3.37342 3.37828 3.39498 3.41059 Alpha virt. eigenvalues -- 3.42589 3.44078 3.44338 3.45009 3.45532 Alpha virt. eigenvalues -- 3.46364 3.47135 3.47806 3.48884 3.50076 Alpha virt. eigenvalues -- 3.54191 3.55331 3.57400 3.58004 3.59986 Alpha virt. eigenvalues -- 3.60358 3.61903 3.62629 3.63874 3.71717 Alpha virt. eigenvalues -- 3.72309 3.75109 3.76791 3.78826 3.87467 Alpha virt. eigenvalues -- 3.87875 3.88490 3.89119 3.90273 3.91671 Alpha virt. eigenvalues -- 3.92713 3.92927 3.93453 3.95367 4.00094 Alpha virt. eigenvalues -- 4.00768 4.02877 4.05926 4.07761 4.08292 Alpha virt. eigenvalues -- 4.10841 4.11938 4.12653 4.13148 4.16638 Alpha virt. eigenvalues -- 4.18582 4.21063 4.22357 4.22786 4.23365 Alpha virt. eigenvalues -- 4.25140 4.25715 4.28416 4.30836 4.31226 Alpha virt. eigenvalues -- 4.35092 4.38310 4.38931 4.39239 4.45300 Alpha virt. eigenvalues -- 4.47729 4.63318 4.93288 4.94368 5.03455 Alpha virt. eigenvalues -- 5.07257 5.15676 5.16076 5.17860 5.21587 Alpha virt. eigenvalues -- 5.23898 5.24857 5.27590 5.36712 5.41050 Alpha virt. eigenvalues -- 5.44425 5.49643 5.54782 5.56036 5.64225 Alpha virt. eigenvalues -- 5.67997 5.82193 5.84134 5.93523 5.98863 Alpha virt. eigenvalues -- 23.63440 23.71377 23.74796 23.80020 23.80812 Alpha virt. eigenvalues -- 23.87175 23.91959 23.93085 23.98742 23.99213 Alpha virt. eigenvalues -- 24.02802 24.04587 24.04945 24.06229 24.06604 Alpha virt. eigenvalues -- 24.07401 24.08158 24.08395 24.08766 24.19183 Alpha virt. eigenvalues -- 24.19833 24.23878 24.24095 24.25589 24.32547 Alpha virt. eigenvalues -- 24.33416 49.97491 50.07116 50.08402 50.09299 Alpha virt. eigenvalues -- 50.10585 50.12287 50.14829 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.046105 2 O -0.379431 3 C 0.059943 4 O -0.374003 5 C 0.057651 6 O -0.370687 7 C -0.060341 8 O -0.362312 9 C 0.000316 10 O -0.363670 11 C -0.248774 12 C -0.269281 13 C 0.126995 14 C 0.104384 15 C -0.244429 16 C -0.279458 17 H 0.144225 18 H 0.145507 19 H 0.162163 20 H 0.163544 21 H 0.151681 22 H 0.152665 23 H 0.132947 24 H 0.126512 25 H 0.131021 26 H 0.133245 27 H 0.134030 28 H 0.124294 29 H 0.135892 30 H 0.136677 31 H 0.126849 32 H 0.144351 33 H 0.131729 34 H 0.142672 35 O -0.298048 36 C -0.017899 37 H 0.155273 38 C -0.139852 39 C 0.426863 40 O -0.405321 41 H 0.164678 42 C -0.045870 43 C -0.102867 44 C -0.078147 45 C -0.131831 46 H 0.131472 47 C -0.137053 48 H 0.145098 49 C -0.114288 50 H 0.130008 51 H 0.127432 52 H 0.130194 53 C -0.032307 54 C -0.107984 55 C -0.103078 56 C -0.117854 57 H 0.136980 58 C -0.125448 59 H 0.138912 60 C -0.100103 61 H 0.135037 62 H 0.135945 63 H 0.137050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335836 2 O -0.379431 3 C 0.059943 4 O -0.374003 5 C 0.219814 6 O -0.370687 7 C 0.103202 8 O -0.362312 9 C 0.304661 10 O -0.363670 11 C 0.141705 12 C 0.122288 13 C 0.126995 14 C 0.104384 15 C 0.154989 16 C 0.139293 35 O -0.298048 36 C 0.137374 38 C 0.024825 39 C 0.426863 40 O -0.405321 42 C -0.045870 43 C 0.028605 44 C 0.066951 45 C -0.001823 47 C -0.009621 49 C 0.015905 53 C -0.032307 54 C 0.028996 55 C 0.035835 56 C 0.017183 58 C 0.010498 60 C 0.036948 APT charges: 1 1 C 0.475330 2 O -0.977097 3 C 0.903011 4 O -1.116144 5 C 0.467678 6 O -1.025843 7 C 0.438244 8 O -1.003473 9 C 0.594610 10 O -0.952985 11 C -0.102560 12 C -0.032913 13 C 1.255897 14 C 1.203162 15 C -0.094061 16 C -0.056621 17 H 0.023127 18 H -0.018128 19 H -0.030178 20 H -0.061186 21 H 0.018049 22 H -0.033714 23 H 0.003119 24 H 0.020866 25 H -0.000473 26 H 0.005322 27 H 0.000688 28 H 0.006227 29 H 0.006453 30 H -0.004102 31 H 0.007287 32 H 0.015991 33 H 0.017091 34 H 0.007510 35 O 0.940188 36 C 0.582098 37 H 0.018202 38 C -0.491567 39 C 0.601145 40 O -1.563513 41 H 0.104601 42 C 0.105456 43 C -0.087165 44 C -0.106744 45 C -0.053360 46 H 0.065415 47 C -0.047873 48 H 0.162181 49 C -0.055999 50 H 0.034594 51 H 0.033517 52 H 0.039359 53 C -0.298266 54 C 0.054691 55 C -0.012235 56 C -0.135799 57 H 0.066727 58 C -0.126907 59 H 0.085952 60 C -0.003971 61 H 0.040629 62 H 0.045693 63 H 0.042769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.480329 2 O -0.977097 3 C 0.903011 4 O -1.116144 5 C 0.437499 6 O -1.025843 7 C 0.377058 8 O -1.003473 9 C 0.578945 10 O -0.952985 11 C -0.079047 12 C -0.020676 13 C 1.255897 14 C 1.203162 15 C -0.084423 16 C -0.016029 35 O 0.940188 36 C 0.600300 38 C -0.386966 39 C 0.601145 40 O -1.563513 42 C 0.105456 43 C -0.021750 44 C 0.055437 45 C -0.018766 47 C -0.014356 49 C -0.016640 53 C -0.298266 54 C 0.121418 55 C 0.073717 56 C -0.095170 58 C -0.081215 60 C 0.038799 Electronic spatial extent (au): = 12498.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1945 Y= 2.8380 Z= 6.8154 Tot= 7.4787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -171.3619 YY= -174.4708 ZZ= -194.9114 XY= 1.8892 XZ= 7.4840 YZ= -13.3283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8862 YY= 5.7772 ZZ= -14.6634 XY= 1.8892 XZ= 7.4840 YZ= -13.3283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.8912 YYY= -13.1554 ZZZ= 68.2889 XYY= 28.7380 XXY= -17.3062 XXZ= -17.8263 XZZ= -0.3946 YZZ= 5.1601 YYZ= 11.6412 XYZ= 29.8410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8148.4502 YYYY= -4502.0021 ZZZZ= -3337.2470 XXXY= -35.8273 XXXZ= 205.5377 YYYX= 127.3676 YYYZ= -135.0880 ZZZX= 6.4582 ZZZY= -18.6513 XXYY= -2015.1697 XXZZ= -1927.8777 YYZZ= -1245.8928 XXYZ= -7.7280 YYXZ= 45.7259 ZZXY= 37.0458 N-N= 3.834165179829D+03 E-N=-1.125576310513D+04 KE= 1.529570891451D+03 Exact polarizability: 469.077 32.366 506.769 45.192 57.405 393.054 Approx polarizability: 360.058 13.062 420.121 23.483 48.992 345.830 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -502.8726 -5.2772 -3.7442 0.0003 0.0005 0.0007 Low frequencies --- 4.7339 14.9929 40.7137 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 147.4376190 418.4825544 123.7927982 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 -- -502.8725 14.9685 40.6340 Red. masses -- 13.1969 4.7432 4.3109 Frc consts -- 1.9662 0.0006 0.0042 IR Inten -- 2712.8878 0.1849 0.7795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.03 2 8 0.01 0.01 0.00 -0.04 0.01 -0.05 0.06 0.06 0.07 3 6 -0.06 0.01 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.01 4 8 -0.01 0.01 0.00 -0.01 0.00 -0.04 -0.02 0.01 0.00 5 6 -0.02 0.04 -0.03 0.00 0.03 0.03 -0.03 0.01 -0.03 6 8 -0.02 0.00 0.02 0.00 0.07 0.07 -0.03 0.06 -0.01 7 6 -0.01 0.01 -0.03 0.04 0.02 0.01 0.02 -0.06 -0.03 8 8 0.00 0.00 0.00 0.08 0.03 0.05 0.04 -0.10 0.03 9 6 -0.01 0.00 -0.01 0.06 0.00 -0.02 0.00 -0.04 0.00 10 8 -0.01 0.01 0.00 0.03 0.00 -0.02 -0.02 -0.01 0.02 11 6 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.04 0.03 0.15 12 6 -0.01 0.00 0.00 -0.05 0.00 -0.09 0.08 0.08 0.08 13 6 -0.02 0.00 0.01 -0.03 0.00 -0.07 0.02 0.04 0.08 14 6 0.00 0.00 0.00 0.05 0.05 0.08 0.02 -0.05 0.00 15 6 0.00 0.00 0.00 0.05 0.04 0.06 0.00 -0.10 -0.11 16 6 0.00 0.00 0.01 0.07 0.07 0.13 0.04 -0.03 0.09 17 1 -0.01 -0.03 -0.01 -0.05 0.00 -0.01 0.04 0.02 0.00 18 1 0.00 0.01 -0.02 -0.02 0.00 -0.03 -0.03 0.03 0.05 19 1 -0.03 0.04 -0.03 -0.04 0.01 0.02 -0.07 0.00 -0.07 20 1 -0.01 0.00 -0.03 0.05 0.01 0.00 0.04 -0.09 -0.09 21 1 0.01 -0.02 0.01 0.09 0.00 -0.02 -0.01 -0.07 0.02 22 1 -0.01 -0.01 -0.02 0.05 -0.01 -0.05 0.01 -0.02 -0.01 23 1 0.00 0.00 0.00 0.02 -0.02 -0.10 -0.08 0.02 0.16 24 1 0.00 0.00 0.00 0.02 -0.01 -0.08 -0.07 0.02 0.14 25 1 0.00 0.00 0.00 -0.01 -0.01 -0.11 -0.01 0.04 0.21 26 1 0.00 0.00 0.00 -0.04 -0.01 -0.10 0.05 0.06 0.08 27 1 -0.01 0.00 0.00 -0.07 0.00 -0.11 0.11 0.11 0.13 28 1 -0.01 0.00 0.01 -0.07 0.00 -0.07 0.12 0.08 0.02 29 1 0.00 0.00 0.01 0.02 0.06 0.08 -0.01 -0.06 -0.14 30 1 0.00 0.00 0.01 0.09 0.03 0.06 0.03 -0.18 -0.10 31 1 0.00 0.01 0.00 0.03 0.03 0.02 -0.01 -0.09 -0.17 32 1 -0.01 0.00 0.00 0.04 0.09 0.15 0.01 0.02 0.09 33 1 -0.01 0.00 0.01 0.07 0.08 0.15 0.06 -0.01 0.16 34 1 -0.01 0.00 0.01 0.11 0.05 0.14 0.09 -0.09 0.09 35 8 -0.24 0.55 0.39 -0.01 0.01 0.01 -0.01 0.04 -0.01 36 6 0.17 -0.07 -0.06 0.00 -0.01 0.01 -0.03 0.00 -0.02 37 1 0.21 -0.17 -0.11 0.04 0.00 0.01 -0.03 -0.01 -0.02 38 6 0.19 -0.34 -0.18 -0.03 0.01 -0.01 -0.04 0.02 0.00 39 6 -0.11 -0.01 -0.19 -0.01 0.01 0.01 -0.01 0.03 -0.02 40 8 0.20 -0.23 0.00 -0.02 -0.01 0.02 -0.01 0.05 -0.03 41 1 0.01 -0.07 0.00 -0.07 0.00 -0.01 -0.04 0.01 0.00 42 6 0.01 -0.04 -0.01 -0.01 0.01 -0.05 -0.04 0.02 0.01 43 6 0.04 -0.01 0.02 0.07 -0.01 -0.20 0.01 0.01 -0.11 44 6 -0.01 -0.02 -0.01 -0.06 0.02 0.07 -0.11 0.03 0.13 45 6 0.02 0.00 0.03 0.09 -0.02 -0.25 0.01 0.00 -0.10 46 1 0.06 0.00 -0.03 0.10 -0.01 -0.29 0.06 0.00 -0.20 47 6 -0.01 0.00 0.00 -0.04 0.00 0.02 -0.11 0.02 0.14 48 1 0.01 -0.02 -0.04 -0.12 0.03 0.18 -0.15 0.03 0.21 49 6 0.01 0.01 0.01 0.04 -0.02 -0.13 -0.05 0.01 0.02 50 1 0.04 0.01 0.02 0.15 -0.04 -0.37 0.06 -0.01 -0.20 51 1 -0.01 0.00 -0.01 -0.08 0.01 0.11 -0.16 0.03 0.24 52 1 0.01 0.03 0.00 0.06 -0.03 -0.17 -0.05 0.01 0.03 53 6 -0.01 -0.01 -0.02 -0.02 -0.03 0.05 0.00 -0.01 -0.04 54 6 0.00 0.02 -0.02 -0.01 -0.02 0.09 0.00 -0.03 -0.07 55 6 -0.01 -0.03 0.00 -0.04 -0.07 0.04 0.04 0.00 -0.04 56 6 -0.01 0.00 -0.02 -0.03 -0.04 0.12 0.04 -0.05 -0.11 57 1 0.00 0.01 -0.01 0.01 0.00 0.09 -0.03 -0.03 -0.07 58 6 -0.02 -0.01 0.00 -0.06 -0.08 0.08 0.08 -0.03 -0.08 59 1 0.02 -0.06 0.00 -0.04 -0.08 0.01 0.04 0.01 -0.02 60 6 -0.02 -0.01 -0.01 -0.05 -0.07 0.12 0.08 -0.05 -0.11 61 1 0.00 0.00 -0.01 -0.02 -0.02 0.15 0.04 -0.06 -0.13 62 1 -0.02 -0.01 -0.01 -0.08 -0.11 0.07 0.11 -0.02 -0.08 63 1 -0.02 -0.02 -0.01 -0.07 -0.08 0.14 0.11 -0.07 -0.14 4 5 6 A A A Frequencies -- 47.1986 48.4809 49.7534 Red. masses -- 4.7610 5.2317 4.0685 Frc consts -- 0.0062 0.0072 0.0059 IR Inten -- 0.2477 3.0592 1.1420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.11 0.11 0.03 0.00 -0.06 -0.04 -0.08 2 8 -0.08 0.11 0.03 0.08 -0.04 0.01 0.01 0.02 -0.02 3 6 0.00 0.03 0.07 0.04 0.06 0.00 -0.02 -0.03 -0.06 4 8 0.01 0.04 0.00 0.00 0.01 0.03 0.01 0.00 -0.04 5 6 -0.02 0.01 0.04 0.01 0.10 -0.03 0.00 -0.02 0.01 6 8 -0.03 0.02 0.03 0.01 0.12 -0.03 0.00 -0.02 0.02 7 6 -0.03 -0.02 0.05 0.02 0.07 -0.03 -0.01 0.04 0.00 8 8 -0.03 0.01 0.03 0.03 0.05 0.00 -0.01 0.08 -0.03 9 6 0.01 -0.07 0.06 0.02 0.07 0.00 0.00 0.02 -0.05 10 8 0.01 -0.02 0.10 0.05 0.07 -0.01 -0.02 0.00 -0.07 11 6 0.01 0.04 -0.06 0.07 -0.12 0.02 -0.08 0.17 0.07 12 6 -0.07 0.10 -0.11 -0.05 -0.12 0.04 0.17 0.11 0.08 13 6 -0.03 0.07 -0.03 0.03 -0.07 0.02 0.03 0.08 0.02 14 6 -0.04 0.03 0.03 0.02 0.07 -0.02 -0.01 0.06 0.01 15 6 -0.09 0.04 0.04 0.02 0.05 -0.08 -0.01 0.09 0.09 16 6 -0.04 0.07 0.00 0.03 0.07 0.01 -0.01 0.07 -0.02 17 1 -0.07 0.15 0.15 0.13 0.08 -0.01 -0.04 -0.14 -0.11 18 1 0.00 0.06 0.16 0.17 0.02 0.00 -0.14 0.00 -0.12 19 1 -0.03 0.01 0.03 -0.01 0.09 -0.04 0.01 -0.02 0.04 20 1 -0.07 -0.04 0.05 0.03 0.06 -0.05 -0.02 0.06 0.04 21 1 0.07 -0.10 0.09 -0.01 0.08 -0.01 0.04 0.04 -0.06 22 1 -0.01 -0.12 0.01 0.02 0.08 0.03 0.00 0.01 -0.07 23 1 0.05 0.01 -0.11 0.03 -0.14 0.02 -0.08 0.21 0.12 24 1 0.03 0.01 0.00 0.12 -0.09 0.01 -0.16 0.15 0.01 25 1 -0.02 0.07 -0.08 0.10 -0.18 0.01 -0.07 0.20 0.11 26 1 -0.03 0.08 -0.16 -0.11 -0.14 0.04 0.18 0.16 0.12 27 1 -0.10 0.13 -0.14 -0.03 -0.18 0.03 0.18 0.17 0.13 28 1 -0.10 0.13 -0.09 -0.09 -0.07 0.04 0.25 0.04 0.04 29 1 -0.10 0.06 0.04 0.01 0.07 -0.09 -0.01 0.08 0.13 30 1 -0.10 0.05 0.04 0.03 0.01 -0.07 0.00 0.16 0.09 31 1 -0.10 0.01 0.05 0.01 0.05 -0.11 -0.01 0.07 0.12 32 1 -0.04 0.09 -0.02 0.02 0.10 -0.01 0.00 0.05 0.00 33 1 -0.01 0.07 0.01 0.04 0.09 0.07 -0.02 0.05 -0.07 34 1 -0.06 0.06 0.00 0.04 0.02 0.02 -0.02 0.12 -0.02 35 8 -0.01 0.02 0.04 0.03 0.10 -0.04 -0.02 -0.06 -0.03 36 6 -0.04 0.02 0.02 -0.06 0.03 -0.02 0.02 -0.01 -0.03 37 1 -0.06 0.03 0.03 -0.07 0.06 0.00 0.03 0.00 -0.02 38 6 -0.02 0.00 0.02 -0.05 0.02 -0.03 0.02 -0.02 -0.04 39 6 0.00 0.02 0.05 0.03 0.10 -0.03 -0.01 -0.05 -0.02 40 8 0.03 0.03 0.05 0.05 0.11 -0.03 -0.03 -0.08 0.00 41 1 -0.02 0.00 0.01 -0.02 0.00 -0.05 0.02 -0.02 -0.05 42 6 -0.01 -0.02 0.00 -0.05 -0.02 -0.02 0.00 0.00 -0.03 43 6 -0.05 -0.03 0.03 -0.11 -0.04 0.03 -0.01 0.01 0.02 44 6 0.05 -0.04 -0.08 0.00 -0.04 -0.02 0.00 0.00 -0.03 45 6 -0.02 -0.06 -0.02 -0.13 -0.08 0.07 -0.03 0.02 0.06 46 1 -0.10 -0.02 0.08 -0.14 -0.03 0.03 0.00 0.00 0.03 47 6 0.09 -0.06 -0.13 -0.02 -0.07 0.02 -0.03 0.02 0.01 48 1 0.08 -0.02 -0.10 0.04 -0.02 -0.05 0.00 -0.01 -0.06 49 6 0.05 -0.07 -0.10 -0.08 -0.09 0.07 -0.04 0.03 0.05 50 1 -0.05 -0.07 0.00 -0.18 -0.09 0.11 -0.04 0.03 0.09 51 1 0.14 -0.07 -0.19 0.01 -0.09 0.01 -0.03 0.02 0.00 52 1 0.08 -0.10 -0.14 -0.10 -0.12 0.11 -0.06 0.04 0.08 53 6 0.00 -0.01 -0.01 -0.05 -0.01 0.00 0.01 -0.04 -0.01 54 6 -0.01 -0.02 -0.04 0.03 -0.08 0.01 0.06 -0.07 0.02 55 6 0.07 -0.05 -0.02 -0.11 0.00 0.00 -0.03 -0.05 -0.01 56 6 0.07 -0.09 -0.08 0.06 -0.17 0.03 0.07 -0.13 0.04 57 1 -0.06 0.01 -0.02 0.07 -0.09 0.01 0.08 -0.05 0.02 58 6 0.14 -0.11 -0.07 -0.08 -0.07 0.02 -0.01 -0.11 0.02 59 1 0.07 -0.04 0.00 -0.18 0.07 -0.01 -0.06 -0.03 -0.03 60 6 0.14 -0.14 -0.10 0.01 -0.16 0.03 0.04 -0.15 0.04 61 1 0.07 -0.10 -0.10 0.13 -0.23 0.04 0.11 -0.15 0.06 62 1 0.20 -0.15 -0.08 -0.13 -0.07 0.02 -0.04 -0.13 0.01 63 1 0.20 -0.19 -0.13 0.04 -0.23 0.04 0.06 -0.20 0.06 7 8 9 A A A Frequencies -- 55.6008 67.2263 76.9699 Red. masses -- 4.1209 4.4435 4.7959 Frc consts -- 0.0075 0.0118 0.0167 IR Inten -- 2.0204 1.1830 1.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 0.02 0.05 0.09 0.00 0.00 0.02 2 8 0.07 0.05 0.05 -0.06 0.03 -0.01 -0.03 -0.02 -0.01 3 6 0.03 -0.04 0.00 0.04 0.01 0.07 0.01 0.00 0.03 4 8 0.02 -0.04 -0.05 0.08 0.05 0.06 0.03 0.01 0.03 5 6 -0.03 0.00 0.00 0.03 -0.02 0.02 0.01 0.00 0.04 6 8 -0.03 0.09 0.01 0.02 -0.03 -0.03 0.01 0.08 0.06 7 6 0.01 -0.05 -0.01 -0.03 -0.01 0.04 0.07 -0.04 0.03 8 8 0.04 0.01 0.01 -0.06 0.00 -0.01 0.10 -0.08 0.10 9 6 0.06 -0.11 -0.01 -0.02 -0.02 0.07 0.04 0.00 0.03 10 8 0.05 -0.07 0.02 0.01 -0.01 0.08 0.01 0.00 0.03 11 6 0.03 -0.08 0.06 0.08 0.06 -0.13 0.01 0.05 -0.04 12 6 0.04 0.03 -0.06 -0.04 0.04 -0.08 0.01 0.00 0.02 13 6 0.04 -0.01 0.00 0.02 0.04 -0.04 0.01 0.01 0.00 14 6 -0.02 0.08 0.01 -0.04 -0.01 -0.04 0.06 -0.03 0.07 15 6 -0.10 0.06 -0.01 -0.07 0.00 -0.01 0.05 -0.07 -0.04 16 6 0.03 0.16 0.04 -0.05 0.00 -0.09 0.09 -0.01 0.15 17 1 0.04 -0.01 0.01 -0.03 0.13 0.15 -0.02 0.01 0.04 18 1 -0.02 0.00 0.05 0.10 0.01 0.13 0.03 -0.01 0.02 19 1 -0.09 -0.03 -0.01 0.04 -0.02 0.04 -0.05 -0.02 0.03 20 1 -0.03 -0.08 -0.02 -0.05 -0.01 0.07 0.10 -0.05 -0.03 21 1 0.12 -0.13 0.01 -0.03 -0.03 0.08 0.01 0.00 0.02 22 1 0.04 -0.15 -0.06 -0.03 -0.04 0.08 0.05 0.03 0.03 23 1 0.00 -0.12 0.03 0.17 0.07 -0.17 0.05 0.08 -0.03 24 1 0.03 -0.10 0.10 0.11 0.05 -0.08 0.01 0.05 -0.04 25 1 0.05 -0.06 0.10 0.02 0.08 -0.20 -0.01 0.06 -0.07 26 1 0.02 -0.01 -0.09 0.02 0.05 -0.11 0.04 0.03 0.03 27 1 0.05 0.06 -0.02 -0.10 0.04 -0.16 -0.01 0.00 -0.01 28 1 0.04 0.08 -0.10 -0.09 0.03 -0.02 0.01 -0.03 0.04 29 1 -0.15 0.13 0.00 -0.06 0.00 -0.04 0.03 -0.04 -0.06 30 1 -0.08 0.05 -0.01 -0.12 0.02 -0.01 0.09 -0.16 -0.03 31 1 -0.14 0.01 -0.03 -0.06 0.00 0.04 0.03 -0.07 -0.11 32 1 -0.02 0.23 0.02 -0.04 -0.01 -0.10 0.06 0.07 0.09 33 1 0.09 0.18 0.08 -0.04 -0.01 -0.12 0.13 0.03 0.24 34 1 0.03 0.13 0.04 -0.08 0.02 -0.10 0.10 -0.10 0.15 35 8 0.03 -0.03 -0.06 0.05 -0.06 -0.02 0.00 -0.05 -0.01 36 6 0.01 -0.01 -0.05 0.05 -0.04 -0.08 -0.02 -0.07 -0.04 37 1 0.00 0.02 -0.03 0.09 -0.06 -0.10 -0.02 -0.08 -0.05 38 6 0.02 -0.03 -0.07 0.03 -0.02 -0.07 -0.04 -0.05 -0.02 39 6 0.02 -0.02 -0.01 0.06 -0.03 0.03 0.02 -0.02 0.03 40 8 0.04 -0.04 -0.01 0.13 -0.04 0.02 0.05 -0.05 0.03 41 1 0.03 -0.04 -0.08 0.02 0.00 -0.06 -0.05 -0.05 -0.03 42 6 0.01 -0.02 -0.04 0.02 -0.01 -0.05 -0.04 0.00 -0.03 43 6 -0.02 -0.01 0.01 0.05 0.00 -0.08 -0.04 0.06 0.09 44 6 0.00 -0.02 -0.04 -0.06 0.01 0.06 -0.05 0.02 -0.16 45 6 -0.05 0.00 0.07 0.00 0.03 0.01 -0.04 0.14 0.07 46 1 -0.01 -0.02 0.01 0.11 -0.01 -0.17 -0.03 0.04 0.20 47 6 -0.03 -0.01 0.03 -0.11 0.04 0.16 -0.04 0.10 -0.20 48 1 0.01 -0.02 -0.07 -0.08 0.00 0.07 -0.06 -0.02 -0.23 49 6 -0.06 0.00 0.08 -0.09 0.04 0.14 -0.04 0.16 -0.08 50 1 -0.07 0.00 0.12 0.03 0.03 -0.02 -0.04 0.19 0.17 51 1 -0.04 -0.01 0.03 -0.18 0.05 0.25 -0.05 0.12 -0.31 52 1 -0.09 0.01 0.13 -0.13 0.06 0.22 -0.04 0.22 -0.10 53 6 0.00 -0.02 -0.03 0.02 -0.03 -0.05 -0.03 -0.05 -0.04 54 6 -0.09 0.11 0.02 0.07 -0.07 -0.03 -0.01 -0.08 -0.06 55 6 0.06 -0.12 -0.06 -0.06 0.02 -0.04 -0.07 0.00 -0.03 56 6 -0.14 0.15 0.05 0.04 -0.06 0.00 -0.03 -0.06 -0.05 57 1 -0.13 0.18 0.04 0.14 -0.10 -0.05 0.02 -0.12 -0.07 58 6 0.02 -0.08 -0.03 -0.10 0.03 0.00 -0.09 0.03 -0.02 59 1 0.14 -0.23 -0.10 -0.11 0.06 -0.05 -0.09 0.03 -0.02 60 6 -0.09 0.06 0.02 -0.05 -0.01 0.02 -0.07 0.00 -0.04 61 1 -0.21 0.25 0.09 0.08 -0.09 0.02 -0.01 -0.08 -0.06 62 1 0.06 -0.17 -0.05 -0.17 0.07 0.01 -0.12 0.08 -0.01 63 1 -0.12 0.09 0.05 -0.08 0.00 0.05 -0.09 0.03 -0.03 10 11 12 A A A Frequencies -- 85.4919 95.7027 115.5393 Red. masses -- 4.2189 3.7930 5.1854 Frc consts -- 0.0182 0.0205 0.0408 IR Inten -- 0.4227 0.7526 8.4087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 0.03 0.01 -0.06 0.01 0.01 2 8 0.04 0.01 0.03 0.09 0.16 0.09 -0.03 0.04 0.05 3 6 0.02 0.03 0.02 -0.01 -0.01 -0.03 -0.06 0.02 0.01 4 8 0.01 0.02 0.03 -0.03 -0.03 -0.09 -0.06 0.02 0.03 5 6 0.07 0.00 0.02 0.01 -0.02 0.00 0.02 -0.02 0.02 6 8 0.07 -0.11 0.00 0.02 -0.07 0.02 0.03 -0.07 0.05 7 6 0.01 0.07 0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 8 8 -0.04 0.09 -0.05 0.01 0.03 -0.03 0.05 -0.09 0.05 9 6 0.02 0.06 0.02 0.03 -0.04 -0.02 -0.02 0.03 0.01 10 8 0.04 0.04 0.01 0.03 -0.04 -0.01 -0.08 0.03 0.01 11 6 0.05 -0.07 0.02 0.02 -0.17 0.13 -0.03 -0.05 0.04 12 6 -0.04 -0.04 0.01 -0.03 0.09 -0.15 -0.11 -0.01 0.01 13 6 0.02 -0.02 0.02 0.01 0.01 0.00 -0.05 0.00 0.03 14 6 0.04 -0.02 -0.01 0.02 0.00 0.02 0.05 -0.09 0.05 15 6 0.14 0.04 0.11 0.04 0.04 0.10 0.07 -0.09 0.04 16 6 -0.02 -0.12 -0.09 0.01 -0.01 -0.01 0.06 -0.07 0.04 17 1 0.04 0.00 0.00 0.02 -0.04 -0.04 -0.05 -0.02 -0.01 18 1 0.02 0.02 0.00 -0.14 0.05 0.04 -0.10 0.02 0.00 19 1 0.15 0.03 0.04 0.04 -0.01 0.00 0.04 -0.01 0.00 20 1 -0.01 0.10 0.09 -0.02 -0.01 0.02 0.09 -0.03 -0.03 21 1 0.03 0.06 0.01 0.07 -0.04 -0.01 -0.05 0.02 0.01 22 1 0.01 0.04 0.02 0.02 -0.07 -0.04 0.01 0.09 0.00 23 1 0.03 -0.09 0.01 -0.07 -0.29 0.06 -0.06 -0.07 0.03 24 1 0.09 -0.05 0.03 0.05 -0.21 0.20 -0.01 -0.04 0.06 25 1 0.06 -0.09 0.01 0.07 -0.16 0.22 -0.02 -0.06 0.05 26 1 -0.06 -0.06 0.00 -0.08 -0.03 -0.25 -0.13 -0.04 -0.01 27 1 -0.03 -0.07 0.00 0.00 0.14 -0.08 -0.10 -0.03 0.00 28 1 -0.06 0.00 0.01 -0.04 0.21 -0.23 -0.14 0.03 0.01 29 1 0.17 -0.05 0.17 0.04 0.01 0.15 0.10 -0.11 0.01 30 1 0.14 0.13 0.10 0.05 0.11 0.10 0.03 -0.10 0.04 31 1 0.16 0.07 0.15 0.04 0.02 0.12 0.10 -0.05 0.07 32 1 0.05 -0.22 -0.07 0.02 -0.05 0.02 0.05 -0.08 0.07 33 1 -0.11 -0.15 -0.16 -0.02 -0.03 -0.07 0.09 -0.09 -0.03 34 1 -0.06 -0.06 -0.09 0.01 0.04 -0.01 0.07 0.00 0.04 35 8 -0.01 -0.01 0.03 -0.03 -0.01 0.02 -0.04 -0.03 -0.02 36 6 -0.05 -0.02 0.01 0.01 -0.02 -0.01 0.04 0.15 -0.12 37 1 -0.06 -0.01 0.01 0.02 -0.05 -0.03 0.07 0.15 -0.13 38 6 -0.06 -0.02 0.00 -0.01 0.00 0.02 0.07 0.11 -0.15 39 6 0.02 0.02 0.02 -0.02 -0.01 0.00 -0.04 -0.01 0.01 40 8 0.03 0.01 0.03 -0.04 -0.01 0.00 -0.02 -0.06 0.02 41 1 -0.08 -0.02 0.00 -0.02 0.02 0.03 0.03 0.13 -0.13 42 6 -0.06 0.01 -0.02 -0.01 0.00 0.01 0.06 0.09 -0.13 43 6 -0.02 0.04 -0.03 -0.01 0.01 0.02 -0.03 0.05 -0.09 44 6 -0.10 0.03 -0.02 -0.01 0.00 0.00 0.11 0.06 -0.09 45 6 -0.02 0.08 -0.03 0.00 0.01 0.00 -0.08 -0.02 0.02 46 1 0.02 0.03 -0.02 -0.01 0.01 0.03 -0.06 0.07 -0.13 47 6 -0.11 0.08 -0.02 0.00 0.01 -0.02 0.07 -0.01 0.01 48 1 -0.13 0.01 -0.01 -0.01 0.00 0.00 0.18 0.09 -0.12 49 6 -0.07 0.10 -0.02 0.01 0.02 -0.02 -0.04 -0.04 0.08 50 1 0.01 0.10 -0.03 0.01 0.02 0.00 -0.15 -0.05 0.07 51 1 -0.15 0.09 -0.02 0.00 0.01 -0.04 0.10 -0.03 0.06 52 1 -0.07 0.13 -0.02 0.01 0.02 -0.04 -0.08 -0.09 0.18 53 6 -0.04 -0.03 0.00 0.00 -0.02 -0.01 0.02 0.12 -0.08 54 6 -0.11 0.04 0.00 0.06 -0.09 -0.04 0.06 0.14 0.01 55 6 0.05 -0.12 -0.03 -0.07 0.08 0.01 -0.02 0.02 -0.10 56 6 -0.09 0.03 -0.02 0.05 -0.07 -0.03 0.06 0.04 0.08 57 1 -0.19 0.11 0.02 0.12 -0.16 -0.06 0.09 0.22 0.03 58 6 0.08 -0.15 -0.05 -0.10 0.11 0.02 -0.02 -0.08 -0.03 59 1 0.12 -0.19 -0.04 -0.13 0.15 0.03 -0.06 0.02 -0.16 60 6 0.02 -0.07 -0.05 -0.04 0.04 0.00 0.03 -0.08 0.05 61 1 -0.14 0.09 -0.02 0.10 -0.13 -0.05 0.09 0.05 0.15 62 1 0.17 -0.23 -0.08 -0.17 0.20 0.04 -0.05 -0.17 -0.05 63 1 0.04 -0.09 -0.07 -0.06 0.06 0.00 0.04 -0.16 0.10 13 14 15 A A A Frequencies -- 133.3939 154.9184 165.6004 Red. masses -- 5.2185 4.2576 3.8385 Frc consts -- 0.0547 0.0602 0.0620 IR Inten -- 1.8309 4.6757 12.5906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.05 0.00 0.06 0.03 0.01 0.08 0.06 2 8 0.05 0.10 0.06 -0.03 0.00 0.02 -0.07 -0.01 0.00 3 6 -0.04 0.03 -0.03 -0.05 0.06 0.01 -0.04 0.06 0.03 4 8 -0.01 0.07 0.03 -0.05 0.06 0.06 -0.09 0.02 0.00 5 6 -0.03 0.04 0.02 0.04 -0.05 -0.07 -0.03 0.03 -0.03 6 8 -0.04 0.13 0.00 0.06 -0.11 -0.02 -0.03 0.02 -0.01 7 6 -0.04 0.10 0.02 0.08 -0.08 -0.08 -0.02 0.02 -0.03 8 8 -0.05 0.03 0.04 0.11 -0.05 -0.06 -0.02 0.07 -0.05 9 6 -0.10 0.17 -0.01 0.04 -0.05 -0.04 0.02 -0.05 0.00 10 8 -0.11 0.10 -0.07 -0.09 0.04 0.02 0.00 0.01 0.05 11 6 0.06 -0.08 0.03 -0.03 0.02 0.02 -0.11 0.03 0.04 12 6 -0.12 0.02 -0.05 -0.11 -0.06 0.10 -0.08 -0.01 0.07 13 6 -0.01 0.03 0.02 -0.05 0.01 0.04 -0.08 0.01 0.02 14 6 -0.03 0.02 0.00 0.05 0.01 -0.02 0.01 0.02 0.00 15 6 0.02 -0.02 -0.11 -0.08 0.06 0.10 0.13 0.04 0.02 16 6 -0.04 -0.03 0.06 0.11 0.16 -0.05 -0.01 -0.06 0.04 17 1 -0.02 -0.10 -0.11 0.01 0.13 0.03 0.00 0.20 0.09 18 1 -0.18 0.06 -0.08 0.07 0.04 0.05 0.12 0.03 0.11 19 1 -0.06 0.01 0.09 0.06 -0.03 -0.12 -0.03 0.04 -0.05 20 1 0.03 0.13 0.02 0.08 -0.10 -0.10 -0.07 0.00 -0.02 21 1 -0.17 0.22 -0.06 0.03 -0.12 0.01 0.08 -0.09 0.04 22 1 -0.07 0.24 0.05 0.07 0.01 -0.13 0.00 -0.09 -0.06 23 1 0.02 -0.14 0.00 -0.05 0.03 0.04 -0.15 0.04 0.07 24 1 0.11 -0.07 0.07 -0.01 0.05 -0.01 -0.12 0.04 0.01 25 1 0.07 -0.11 0.04 -0.02 -0.02 0.00 -0.08 0.01 0.07 26 1 -0.15 -0.05 -0.10 -0.19 -0.06 0.14 -0.14 -0.01 0.10 27 1 -0.12 -0.02 -0.07 -0.07 -0.15 0.10 -0.03 -0.05 0.10 28 1 -0.19 0.11 -0.04 -0.14 -0.03 0.11 -0.06 0.00 0.04 29 1 0.04 -0.02 -0.16 -0.07 0.07 0.05 0.03 0.04 0.27 30 1 0.02 -0.12 -0.10 -0.21 0.15 0.09 0.41 0.09 0.02 31 1 0.04 0.03 -0.16 -0.06 0.00 0.24 0.03 -0.01 -0.19 32 1 -0.04 -0.02 0.04 0.04 0.16 0.06 0.02 -0.07 0.01 33 1 -0.06 -0.01 0.12 0.16 0.12 -0.18 -0.05 -0.04 0.10 34 1 -0.02 -0.09 0.06 0.16 0.32 -0.05 -0.01 -0.12 0.04 35 8 -0.01 -0.13 -0.12 -0.04 -0.05 -0.06 -0.02 -0.01 -0.09 36 6 0.02 -0.06 0.03 -0.04 0.00 0.03 0.09 -0.09 -0.05 37 1 -0.01 -0.03 0.05 -0.09 0.03 0.05 0.11 -0.10 -0.06 38 6 0.09 -0.11 0.00 0.04 -0.07 0.01 0.01 -0.01 0.00 39 6 0.00 -0.04 -0.03 -0.01 0.01 -0.05 -0.03 0.06 -0.02 40 8 0.06 -0.14 -0.02 0.07 0.03 -0.08 0.04 0.06 -0.05 41 1 0.12 -0.15 -0.03 0.11 -0.08 -0.02 0.00 -0.01 0.00 42 6 0.07 -0.09 0.02 0.02 -0.05 0.05 0.01 0.00 0.01 43 6 0.11 -0.05 0.04 0.06 -0.03 0.05 0.00 0.00 0.02 44 6 0.02 -0.06 0.01 -0.02 -0.04 0.04 0.02 -0.01 0.01 45 6 0.11 0.01 0.03 0.08 0.03 0.00 0.00 -0.02 0.02 46 1 0.15 -0.07 0.06 0.09 -0.04 0.07 0.00 0.00 0.02 47 6 0.00 0.00 0.01 -0.02 0.02 0.01 0.03 -0.02 0.00 48 1 -0.02 -0.09 0.00 -0.06 -0.06 0.04 0.03 0.00 0.00 49 6 0.05 0.04 0.02 0.04 0.04 -0.02 0.02 -0.02 0.00 50 1 0.15 0.04 0.04 0.13 0.05 -0.01 -0.01 -0.02 0.02 51 1 -0.04 0.02 0.00 -0.05 0.03 0.00 0.04 -0.02 -0.02 52 1 0.05 0.08 0.02 0.06 0.08 -0.05 0.02 -0.03 -0.01 53 6 0.00 -0.02 0.03 -0.05 0.02 0.02 0.12 -0.12 -0.06 54 6 -0.02 0.00 0.02 -0.05 0.01 0.00 0.11 -0.10 -0.03 55 6 0.03 -0.02 0.03 -0.05 0.03 0.02 0.10 -0.11 -0.06 56 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 0.01 0.02 57 1 -0.06 0.02 0.02 -0.07 0.01 0.00 0.16 -0.12 -0.04 58 6 0.06 -0.03 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.01 59 1 0.05 -0.03 0.04 -0.07 0.06 0.03 0.13 -0.17 -0.08 60 6 0.05 -0.03 -0.01 0.00 -0.03 -0.03 -0.06 0.08 0.04 61 1 -0.02 0.00 -0.02 0.00 -0.05 -0.04 -0.02 0.06 0.05 62 1 0.09 -0.04 0.00 -0.01 0.01 0.00 -0.05 0.00 0.00 63 1 0.07 -0.05 -0.03 0.04 -0.06 -0.04 -0.16 0.19 0.09 16 17 18 A A A Frequencies -- 177.3561 182.8201 189.4451 Red. masses -- 2.7454 2.2772 1.6167 Frc consts -- 0.0509 0.0448 0.0342 IR Inten -- 3.9724 1.4753 2.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.01 0.02 0.03 0.01 0.03 2 8 0.02 0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 3 6 0.01 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 4 8 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.02 5 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.05 0.01 -0.01 6 8 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.05 0.02 0.01 7 6 0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.04 0.00 -0.01 8 8 -0.01 -0.02 0.02 -0.02 0.03 -0.03 -0.03 0.03 -0.01 9 6 -0.01 0.04 0.01 0.00 -0.05 0.00 0.00 -0.04 0.01 10 8 0.01 0.02 -0.01 0.00 -0.03 0.02 0.02 -0.03 0.02 11 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 12 6 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 0.01 -0.01 13 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 15 6 -0.05 -0.02 -0.03 0.07 0.01 0.01 0.05 0.00 0.02 16 6 0.00 0.01 -0.01 -0.02 -0.04 0.03 -0.01 -0.04 0.08 17 1 0.01 -0.02 -0.02 0.01 0.02 0.03 0.02 0.07 0.05 18 1 -0.01 0.01 -0.03 0.03 -0.02 0.04 0.08 -0.02 0.06 19 1 0.03 0.02 0.02 -0.04 -0.02 0.00 -0.06 0.01 -0.01 20 1 0.03 0.02 0.00 -0.06 -0.02 0.01 -0.06 -0.01 -0.01 21 1 -0.04 0.06 -0.01 0.03 -0.06 0.01 0.02 -0.04 0.01 22 1 -0.01 0.06 0.04 -0.01 -0.08 -0.02 -0.02 -0.07 0.00 23 1 0.02 -0.01 -0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 24 1 0.03 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.00 25 1 0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.02 0.01 26 1 0.01 0.00 -0.01 0.06 0.02 -0.02 0.05 0.02 -0.02 27 1 0.00 0.00 -0.01 0.01 0.03 -0.02 0.02 0.04 -0.01 28 1 0.00 0.01 -0.01 0.03 -0.02 0.00 0.05 -0.01 -0.02 29 1 0.10 -0.09 -0.32 -0.12 0.09 0.37 0.17 -0.09 -0.10 30 1 -0.39 -0.08 -0.03 0.49 0.07 0.01 -0.10 -0.01 0.02 31 1 0.09 0.09 0.22 -0.11 -0.11 -0.31 0.15 0.10 0.15 32 1 -0.03 -0.12 0.22 0.01 0.08 -0.17 -0.05 -0.31 0.51 33 1 -0.09 -0.08 -0.24 0.04 0.04 0.23 -0.23 -0.20 -0.31 34 1 0.13 0.26 0.01 -0.11 -0.26 0.01 0.26 0.37 0.12 35 8 -0.01 0.01 0.02 0.02 0.00 -0.02 0.03 0.02 -0.05 36 6 0.02 -0.02 -0.09 -0.04 0.05 -0.04 -0.02 0.02 0.01 37 1 0.00 -0.07 -0.11 -0.09 0.04 -0.04 -0.04 0.04 0.02 38 6 0.00 0.04 0.05 0.04 0.00 0.01 0.02 -0.02 -0.02 39 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 40 8 -0.03 0.01 0.02 0.02 -0.01 -0.01 0.03 0.02 -0.03 41 1 0.05 0.09 0.07 0.10 0.01 0.01 0.04 -0.04 -0.03 42 6 -0.03 0.03 0.13 0.02 -0.01 0.07 0.03 -0.03 -0.02 43 6 -0.03 0.03 0.11 0.04 0.00 0.07 0.04 -0.02 -0.01 44 6 -0.01 0.02 0.13 0.01 0.00 0.07 0.01 -0.02 -0.03 45 6 0.04 0.01 0.01 0.07 0.02 0.02 0.02 0.01 0.01 46 1 -0.05 0.03 0.15 0.04 0.00 0.09 0.05 -0.02 0.00 47 6 0.05 0.01 0.02 0.03 0.01 0.03 -0.01 0.00 -0.01 48 1 -0.02 0.03 0.16 0.00 -0.01 0.08 0.00 -0.03 -0.03 49 6 0.09 -0.01 -0.07 0.07 0.02 -0.02 0.00 0.02 0.02 50 1 0.05 0.00 -0.03 0.09 0.02 0.00 0.03 0.02 0.03 51 1 0.08 0.00 -0.02 0.02 0.02 0.01 -0.02 0.01 0.00 52 1 0.16 -0.02 -0.18 0.10 0.03 -0.07 -0.02 0.03 0.04 53 6 0.03 -0.03 -0.11 -0.07 0.09 -0.05 -0.03 0.03 0.01 54 6 0.04 0.00 -0.05 -0.05 0.08 -0.02 -0.03 0.02 0.01 55 6 -0.02 -0.07 -0.12 -0.10 0.05 -0.06 -0.03 0.03 0.01 56 6 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 57 1 0.08 0.03 -0.05 -0.04 0.12 -0.01 -0.04 0.03 0.01 58 6 -0.07 -0.09 -0.05 -0.07 -0.04 -0.04 0.00 0.01 0.00 59 1 -0.02 -0.10 -0.17 -0.14 0.08 -0.08 -0.04 0.05 0.02 60 6 -0.08 -0.04 0.02 -0.01 -0.08 -0.01 0.01 -0.02 -0.01 61 1 -0.02 0.05 0.09 0.02 -0.02 0.03 0.01 -0.02 -0.01 62 1 -0.11 -0.13 -0.06 -0.08 -0.08 -0.05 0.00 0.01 0.00 63 1 -0.13 -0.03 0.07 0.03 -0.17 -0.01 0.04 -0.04 -0.02 19 20 21 A A A Frequencies -- 201.3402 211.0009 224.9643 Red. masses -- 3.3536 1.0397 3.5230 Frc consts -- 0.0801 0.0273 0.1050 IR Inten -- 0.3390 0.1048 17.6321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.07 0.03 0.00 2 8 0.07 0.04 0.05 0.00 -0.01 0.01 0.03 -0.01 -0.03 3 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 4 8 0.10 0.06 0.09 0.00 0.00 0.01 0.01 0.00 -0.03 5 6 -0.07 -0.05 -0.05 0.00 0.00 0.00 -0.05 0.05 -0.01 6 8 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.08 0.07 7 6 -0.04 -0.05 -0.06 0.00 0.00 -0.01 -0.03 0.01 -0.01 8 8 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 -0.09 0.08 9 6 -0.06 -0.03 -0.05 0.00 0.00 0.00 -0.08 0.08 0.02 10 8 -0.12 0.00 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.03 11 6 0.19 0.03 -0.08 -0.01 -0.02 0.02 0.01 -0.01 -0.01 12 6 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.06 0.02 -0.04 13 6 0.08 0.03 0.03 0.00 -0.01 0.01 0.02 0.00 -0.03 14 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.03 -0.07 0.09 15 6 0.01 0.01 0.08 0.00 0.00 0.00 -0.09 -0.03 0.18 16 6 0.01 0.01 0.10 0.01 0.01 0.00 -0.03 -0.03 0.04 17 1 0.03 -0.09 -0.06 0.00 -0.01 0.00 0.08 0.13 0.01 18 1 -0.08 -0.01 -0.02 0.00 0.00 -0.01 0.14 -0.01 0.05 19 1 -0.09 -0.06 -0.05 0.00 0.00 -0.01 -0.01 0.08 -0.04 20 1 -0.04 -0.05 -0.06 0.00 0.00 -0.01 0.03 0.00 -0.08 21 1 -0.08 -0.05 -0.03 -0.01 0.00 0.00 -0.20 0.13 -0.03 22 1 -0.04 0.01 -0.07 0.00 0.01 0.00 -0.06 0.15 0.14 23 1 0.32 0.03 -0.14 -0.22 0.03 0.17 0.01 -0.02 -0.02 24 1 0.25 0.02 0.00 0.05 0.13 -0.15 0.01 -0.02 0.00 25 1 0.10 0.05 -0.20 0.12 -0.23 0.08 0.01 0.00 0.00 26 1 0.04 0.01 0.01 0.48 0.23 -0.07 0.08 0.02 -0.05 27 1 -0.06 -0.06 -0.07 -0.35 0.15 -0.40 0.05 0.06 -0.02 28 1 -0.08 -0.02 0.12 -0.12 -0.28 0.34 0.09 0.00 -0.06 29 1 -0.11 0.05 0.34 0.00 0.00 0.01 -0.04 -0.07 0.13 30 1 0.28 0.11 0.08 0.01 0.01 0.00 -0.22 0.05 0.17 31 1 -0.10 -0.08 -0.10 0.00 0.00 0.00 -0.04 -0.04 0.34 32 1 -0.05 -0.06 0.31 0.00 0.01 0.00 0.00 0.15 -0.25 33 1 -0.05 -0.04 -0.03 0.01 0.01 0.00 0.13 0.07 0.29 34 1 0.17 0.16 0.13 0.01 0.01 0.00 -0.23 -0.30 0.01 35 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.05 0.10 -0.09 36 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 37 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 38 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 39 6 -0.01 -0.04 -0.05 0.00 0.00 0.00 -0.03 0.07 -0.03 40 8 -0.02 0.00 -0.06 0.01 0.01 -0.01 -0.05 0.12 -0.06 41 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.04 -0.07 -0.04 42 6 -0.04 0.05 0.01 0.00 0.00 0.00 0.04 -0.04 -0.02 43 6 -0.07 0.03 0.01 0.00 0.00 0.00 0.07 -0.03 -0.01 44 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.03 -0.04 -0.03 45 6 -0.06 -0.01 -0.01 0.00 0.00 0.00 0.05 0.01 0.02 46 1 -0.10 0.04 0.01 0.00 0.00 0.00 0.10 -0.04 -0.01 47 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.05 0.04 0.00 0.00 0.00 0.01 -0.05 -0.05 49 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.01 0.03 0.04 50 1 -0.08 -0.03 -0.02 0.00 0.00 0.00 0.06 0.03 0.04 51 1 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.03 0.01 0.00 52 1 0.01 -0.06 -0.07 0.00 0.00 0.00 -0.02 0.05 0.08 53 6 0.04 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 -0.02 54 6 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 55 6 0.04 -0.02 0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 56 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 57 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 58 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 59 1 0.05 -0.03 0.01 0.00 0.00 0.00 0.01 -0.05 -0.03 60 6 0.00 0.03 0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 61 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.01 0.00 62 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.02 63 1 -0.02 0.06 0.02 0.00 0.01 0.00 -0.04 0.02 0.00 22 23 24 A A A Frequencies -- 244.0644 248.1843 255.7510 Red. masses -- 4.0996 1.5489 1.2527 Frc consts -- 0.1439 0.0562 0.0483 IR Inten -- 95.1546 8.1897 1.4982 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.02 0.00 0.01 0.00 -0.02 0.03 2 8 -0.01 -0.04 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 0.03 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 4 8 -0.01 -0.02 -0.03 -0.01 -0.03 -0.01 0.00 -0.03 0.04 5 6 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 6 8 -0.02 -0.01 0.02 0.03 -0.03 -0.01 0.01 0.01 -0.01 7 6 -0.01 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 -0.01 8 8 0.00 -0.01 0.02 0.00 -0.04 0.01 0.02 0.02 -0.02 9 6 -0.02 0.01 0.00 -0.06 0.10 0.04 -0.01 0.01 0.00 10 8 0.00 0.00 -0.01 0.01 0.03 -0.01 -0.04 0.00 0.00 11 6 -0.04 -0.02 0.02 -0.05 -0.03 0.03 -0.01 -0.01 0.02 12 6 0.05 0.02 -0.04 0.03 0.03 -0.05 0.01 0.02 -0.02 13 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 14 6 0.00 -0.01 0.03 0.00 -0.02 -0.02 0.02 0.02 -0.01 15 6 0.00 0.00 0.07 -0.05 -0.02 -0.01 0.04 0.02 -0.02 16 6 -0.02 -0.03 0.02 0.04 0.05 -0.01 0.02 0.01 -0.01 17 1 0.05 0.15 0.06 0.00 0.04 0.03 0.00 0.01 0.03 18 1 0.16 -0.02 0.08 0.06 -0.02 0.02 0.02 -0.03 0.04 19 1 -0.03 0.00 0.00 0.06 0.01 0.01 0.00 -0.01 -0.01 20 1 0.00 0.01 -0.03 0.05 0.03 0.00 0.01 0.00 -0.01 21 1 -0.05 0.02 -0.01 -0.21 0.15 -0.01 -0.03 0.01 0.00 22 1 -0.02 0.02 0.03 -0.02 0.19 0.19 0.01 0.04 0.01 23 1 -0.04 -0.05 -0.01 0.00 -0.07 -0.04 0.38 -0.12 -0.28 24 1 -0.08 -0.06 0.04 -0.10 -0.11 0.11 -0.14 -0.32 0.38 25 1 -0.04 0.02 0.05 -0.08 0.08 0.06 -0.27 0.42 -0.06 26 1 0.05 0.00 -0.05 0.05 0.00 -0.09 0.22 0.08 -0.08 27 1 0.06 0.07 0.01 0.04 0.10 -0.01 -0.14 0.12 -0.16 28 1 0.09 0.01 -0.09 0.07 0.04 -0.11 -0.03 -0.08 0.10 29 1 0.14 -0.09 -0.11 -0.26 0.11 0.31 0.12 -0.03 -0.12 30 1 -0.25 0.02 0.06 0.34 0.03 -0.01 -0.09 0.00 -0.02 31 1 0.13 0.09 0.29 -0.24 -0.19 -0.31 0.11 0.09 0.08 32 1 0.02 0.08 -0.19 -0.03 -0.04 0.23 0.03 0.06 -0.08 33 1 0.06 0.04 0.21 -0.01 -0.03 -0.22 0.05 0.04 0.07 34 1 -0.14 -0.23 0.00 0.18 0.29 0.01 -0.02 -0.06 -0.01 35 8 -0.02 -0.05 -0.12 0.01 0.00 0.01 0.00 0.01 0.01 36 6 0.00 0.05 0.02 0.01 -0.01 0.00 0.00 -0.01 0.00 37 1 -0.04 0.12 0.06 0.01 0.00 0.00 0.01 -0.01 0.00 38 6 0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.02 -0.06 0.01 0.00 0.01 -0.01 -0.01 -0.01 40 8 0.23 -0.13 -0.05 0.03 0.00 0.00 -0.03 0.02 -0.02 41 1 0.05 -0.06 -0.10 0.00 0.00 0.00 0.00 0.01 0.01 42 6 -0.09 0.07 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 43 6 -0.15 0.04 0.07 -0.02 0.00 0.00 0.01 0.00 0.00 44 6 -0.09 0.06 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.09 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.21 0.06 0.08 -0.02 0.00 0.01 0.01 0.00 0.00 47 6 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 48 1 -0.09 0.08 0.15 -0.02 0.00 0.01 0.01 0.00 -0.01 49 6 0.00 -0.04 -0.13 -0.01 0.00 -0.01 0.00 0.00 0.01 50 1 -0.11 -0.04 -0.07 -0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.02 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.08 -0.09 -0.26 0.00 0.00 -0.02 0.00 0.00 0.01 53 6 0.01 0.04 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 54 6 0.03 0.04 0.04 0.00 0.00 0.01 0.00 0.00 0.00 55 6 0.03 0.05 0.04 0.01 -0.01 0.00 0.00 -0.01 0.00 56 6 0.05 0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.00 57 1 0.03 0.06 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 58 6 0.04 0.04 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 59 1 0.02 0.05 0.04 0.02 -0.01 0.01 0.00 -0.01 0.00 60 6 0.06 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 61 1 0.05 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 62 1 0.03 0.05 0.03 0.02 -0.01 0.00 0.00 -0.01 0.00 63 1 0.07 0.01 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 273.4573 281.2111 284.5413 Red. masses -- 3.0945 2.9987 2.9720 Frc consts -- 0.1363 0.1397 0.1418 IR Inten -- 40.6069 11.4508 20.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.13 0.12 -0.01 -0.02 0.04 0.05 0.06 -0.04 2 8 0.01 -0.03 -0.03 -0.05 -0.04 0.00 0.06 0.04 -0.03 3 6 -0.01 0.01 -0.04 0.00 -0.03 0.02 0.00 0.05 -0.04 4 8 0.01 0.01 -0.02 0.03 -0.02 0.05 -0.03 0.03 -0.07 5 6 0.03 0.00 0.02 -0.01 -0.05 -0.03 0.00 0.04 0.02 6 8 0.02 0.03 0.00 -0.02 -0.02 -0.03 0.00 0.01 0.03 7 6 0.01 0.00 0.03 0.00 -0.01 -0.04 -0.01 0.01 0.02 8 8 0.01 0.02 0.01 0.00 0.03 -0.07 -0.01 -0.03 0.06 9 6 -0.02 0.00 -0.02 -0.06 0.04 0.02 0.05 -0.03 -0.03 10 8 -0.15 -0.02 -0.01 -0.05 0.01 0.00 0.04 0.01 -0.01 11 6 0.03 -0.03 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 12 6 0.08 0.01 -0.01 0.03 0.05 -0.07 -0.01 -0.05 0.06 13 6 0.03 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 0.01 0.02 -0.02 -0.02 -0.02 0.02 15 6 0.03 0.02 -0.02 0.04 0.03 -0.01 -0.07 -0.03 0.02 16 6 0.00 0.01 -0.02 0.04 0.04 0.07 -0.04 -0.04 -0.02 17 1 0.20 0.54 0.17 -0.02 0.02 0.06 0.07 0.09 -0.05 18 1 0.46 -0.04 0.36 0.03 -0.04 0.06 0.07 0.05 -0.02 19 1 0.02 0.00 0.03 -0.02 -0.07 -0.01 0.01 0.05 0.01 20 1 0.01 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.00 21 1 0.03 0.00 -0.01 -0.18 0.05 -0.01 0.17 -0.05 -0.01 22 1 0.00 0.03 -0.09 -0.03 0.12 0.11 0.01 -0.11 -0.13 23 1 -0.08 -0.02 0.04 -0.23 0.02 0.16 0.23 -0.06 -0.18 24 1 0.09 0.05 -0.08 0.04 0.12 -0.16 -0.06 -0.16 0.19 25 1 0.11 -0.15 0.01 0.13 -0.22 0.08 -0.14 0.24 -0.06 26 1 0.06 0.01 0.01 -0.11 -0.08 -0.12 0.15 0.09 0.13 27 1 0.10 0.04 0.04 0.13 0.09 0.10 -0.12 -0.08 -0.10 28 1 0.13 -0.01 -0.06 0.09 0.18 -0.24 -0.05 -0.21 0.24 29 1 0.03 0.01 -0.02 0.14 -0.04 -0.14 -0.16 0.04 0.13 30 1 0.04 0.00 -0.02 -0.11 0.01 -0.01 0.07 -0.02 0.02 31 1 0.03 0.03 -0.04 0.13 0.11 0.11 -0.15 -0.12 -0.08 32 1 0.02 -0.02 -0.01 -0.01 0.15 0.01 -0.01 -0.14 0.05 33 1 -0.02 -0.01 -0.06 0.09 0.10 0.21 -0.11 -0.09 -0.14 34 1 0.00 0.04 -0.03 0.06 -0.09 0.07 -0.03 0.07 -0.02 35 8 -0.08 -0.05 0.03 0.01 -0.01 0.05 -0.05 -0.03 -0.04 36 6 0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.02 0.02 0.03 37 1 0.03 -0.03 -0.02 0.06 -0.05 0.00 -0.03 0.06 0.06 38 6 0.00 -0.01 0.00 -0.04 0.04 0.04 -0.01 0.02 0.00 39 6 -0.02 -0.02 -0.03 0.02 -0.04 -0.01 -0.01 0.03 -0.01 40 8 -0.17 -0.09 0.03 0.07 0.01 -0.04 0.05 -0.08 0.02 41 1 -0.01 0.02 0.02 -0.10 0.05 0.05 -0.02 -0.02 -0.03 42 6 0.00 -0.01 0.00 0.02 0.10 -0.02 0.02 0.10 -0.01 43 6 0.00 -0.01 0.00 0.02 0.09 -0.05 0.01 0.09 -0.03 44 6 0.00 -0.01 -0.01 0.11 0.08 0.00 0.09 0.08 0.02 45 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 46 1 0.00 -0.01 -0.01 0.00 0.10 -0.09 -0.02 0.10 -0.06 47 6 -0.01 0.00 0.00 0.11 0.01 0.04 0.10 0.01 0.05 48 1 0.00 -0.01 -0.01 0.17 0.13 0.01 0.15 0.13 0.03 49 6 -0.01 0.00 0.00 0.05 -0.02 0.07 0.06 -0.02 0.05 50 1 0.00 0.00 0.00 -0.06 -0.03 -0.01 -0.05 -0.03 -0.02 51 1 -0.01 0.00 -0.01 0.16 0.00 0.05 0.14 0.00 0.07 52 1 -0.01 0.00 0.00 0.03 -0.06 0.13 0.05 -0.06 0.08 53 6 0.00 0.01 0.00 -0.04 -0.05 0.04 -0.04 -0.05 0.05 54 6 0.00 0.01 0.01 -0.08 -0.06 -0.02 -0.07 -0.07 -0.01 55 6 0.00 0.01 0.00 -0.04 -0.05 0.04 -0.03 -0.05 0.05 56 6 0.00 0.01 0.01 -0.07 -0.04 -0.06 -0.06 -0.05 -0.06 57 1 0.01 0.01 0.01 -0.13 -0.10 -0.02 -0.12 -0.11 -0.02 58 6 0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.00 59 1 0.00 0.01 0.00 -0.02 -0.05 0.05 -0.01 -0.06 0.06 60 6 0.01 0.00 0.00 -0.05 -0.02 -0.06 -0.05 0.00 -0.05 61 1 0.00 0.01 0.01 -0.09 -0.04 -0.08 -0.06 -0.06 -0.09 62 1 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.04 0.01 63 1 0.02 -0.01 0.00 -0.04 0.00 -0.09 -0.05 0.03 -0.08 28 29 30 A A A Frequencies -- 306.2655 320.6170 341.3661 Red. masses -- 3.4538 3.1342 3.5934 Frc consts -- 0.1909 0.1898 0.2467 IR Inten -- 6.0250 17.1506 12.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.00 -0.01 -0.01 0.02 0.03 0.00 0.07 2 8 -0.04 -0.04 0.02 -0.01 0.00 0.02 0.05 0.08 0.05 3 6 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.03 -0.09 -0.01 4 8 0.03 -0.01 0.07 0.00 -0.01 0.02 0.02 -0.07 -0.04 5 6 0.00 0.04 0.01 0.01 0.02 0.01 0.01 0.02 0.00 6 8 0.02 0.15 0.03 0.02 -0.10 -0.01 0.01 -0.02 -0.01 7 6 0.05 -0.04 0.03 -0.02 0.03 0.01 0.00 0.00 0.01 8 8 0.08 -0.06 0.11 -0.04 0.05 -0.05 0.00 0.00 -0.01 9 6 0.02 -0.03 0.00 0.00 0.01 0.03 -0.04 0.03 0.07 10 8 -0.13 -0.03 0.00 0.03 -0.01 0.02 0.07 -0.09 -0.01 11 6 -0.01 0.00 0.02 0.03 0.00 -0.02 -0.07 0.14 0.01 12 6 0.00 0.04 -0.06 0.01 0.01 0.00 -0.14 -0.06 0.00 13 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.02 0.01 0.01 14 6 0.03 0.02 0.02 0.00 -0.02 -0.01 0.01 0.00 -0.01 15 6 0.05 0.04 0.04 0.02 -0.03 -0.06 0.05 0.00 -0.01 16 6 -0.04 -0.04 -0.19 0.05 0.05 0.05 0.04 0.05 -0.02 17 1 -0.05 -0.12 0.00 -0.01 -0.01 0.02 0.05 0.06 0.06 18 1 -0.09 -0.04 -0.03 -0.01 -0.01 0.02 0.00 -0.03 0.17 19 1 -0.07 0.01 0.00 0.09 0.06 0.00 0.03 0.03 -0.01 20 1 0.06 -0.07 -0.05 -0.05 0.04 0.05 -0.01 -0.01 -0.01 21 1 0.07 -0.04 0.01 0.01 0.02 0.02 -0.23 0.13 -0.02 22 1 0.04 0.01 -0.10 -0.01 -0.02 0.04 -0.02 0.11 0.28 23 1 -0.10 0.03 0.09 0.02 0.02 0.00 -0.02 0.27 0.10 24 1 0.00 0.06 -0.07 0.06 0.04 -0.04 -0.19 0.14 -0.11 25 1 0.05 -0.09 0.05 0.03 -0.04 -0.05 -0.10 0.19 0.00 26 1 -0.07 -0.06 -0.14 0.00 0.00 -0.01 -0.18 -0.08 0.01 27 1 0.04 0.09 0.02 0.03 0.03 0.03 -0.17 -0.22 -0.13 28 1 0.01 0.16 -0.17 0.03 0.03 -0.03 -0.30 0.01 0.14 29 1 0.03 0.00 0.17 0.04 -0.02 -0.14 0.08 -0.04 -0.02 30 1 0.16 0.12 0.04 0.00 -0.12 -0.06 0.05 0.00 -0.01 31 1 0.04 0.03 0.00 0.03 0.00 -0.09 0.08 0.05 -0.01 32 1 0.10 -0.24 -0.18 -0.03 0.17 0.05 0.01 0.09 -0.03 33 1 -0.13 -0.14 -0.44 0.16 0.09 0.12 0.11 0.05 -0.02 34 1 -0.20 0.17 -0.21 0.11 0.01 0.05 0.04 0.06 -0.02 35 8 0.09 0.09 -0.06 -0.01 0.05 -0.05 0.12 0.09 -0.10 36 6 -0.05 0.06 0.02 -0.15 0.19 0.07 0.07 -0.07 -0.04 37 1 -0.11 0.16 0.09 -0.35 0.43 0.22 0.11 -0.05 -0.04 38 6 0.02 0.00 -0.03 0.06 -0.03 -0.09 0.02 -0.02 -0.06 39 6 0.01 -0.01 -0.03 -0.03 0.02 0.01 0.00 -0.03 -0.03 40 8 -0.01 0.00 -0.02 -0.06 -0.06 0.06 -0.12 -0.08 0.02 41 1 0.09 -0.07 -0.09 0.20 -0.18 -0.21 0.03 -0.04 -0.07 42 6 0.00 0.02 0.01 0.02 -0.01 -0.01 0.00 0.03 -0.01 43 6 -0.01 0.02 0.02 0.00 0.00 0.02 -0.03 0.03 0.02 44 6 0.00 0.02 0.03 0.00 0.00 0.01 -0.01 0.03 0.04 45 6 0.00 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 0.01 46 1 -0.03 0.02 0.03 -0.02 0.00 0.05 -0.05 0.03 0.03 47 6 0.01 0.00 0.03 -0.01 0.01 0.02 0.01 0.00 0.01 48 1 0.01 0.02 0.03 -0.01 -0.01 0.01 -0.02 0.04 0.08 49 6 0.02 0.00 -0.01 0.02 0.01 -0.02 0.02 -0.01 -0.03 50 1 0.00 -0.01 -0.02 0.03 0.01 -0.01 -0.05 -0.01 0.02 51 1 0.01 0.00 0.04 -0.03 0.01 0.04 0.02 0.00 0.02 52 1 0.03 -0.02 -0.04 0.03 0.01 -0.04 0.05 -0.03 -0.09 53 6 -0.01 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.04 0.03 54 6 -0.01 -0.05 -0.01 0.04 -0.07 -0.02 -0.06 0.00 0.03 55 6 0.02 -0.05 0.01 0.07 -0.10 -0.02 -0.04 0.03 0.05 56 6 -0.01 -0.03 -0.03 0.04 -0.06 -0.03 -0.04 0.01 -0.01 57 1 -0.02 -0.07 -0.01 0.05 -0.09 -0.03 -0.10 0.00 0.03 58 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 59 1 0.04 -0.07 0.01 0.11 -0.16 -0.04 -0.05 0.06 0.08 60 6 -0.04 0.03 -0.01 -0.08 0.08 0.01 0.03 -0.04 -0.03 61 1 0.00 -0.04 -0.04 0.07 -0.10 -0.04 -0.07 0.02 -0.03 62 1 0.01 0.02 0.01 -0.02 0.02 0.01 0.02 0.04 0.02 63 1 -0.07 0.08 -0.01 -0.18 0.21 0.04 0.09 -0.08 -0.06 31 32 33 A A A Frequencies -- 344.2240 352.9539 380.3887 Red. masses -- 3.1628 3.6631 3.7572 Frc consts -- 0.2208 0.2689 0.3203 IR Inten -- 16.8417 9.0572 16.1768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.08 0.03 0.00 0.09 -0.03 -0.01 2 8 -0.01 0.05 0.05 0.08 0.05 -0.03 0.04 -0.13 0.04 3 6 -0.02 -0.01 0.03 0.04 -0.03 -0.04 0.03 0.03 0.02 4 8 -0.04 -0.04 -0.04 0.04 -0.01 -0.06 0.03 0.00 0.14 5 6 -0.06 -0.01 -0.05 0.00 -0.08 -0.01 -0.03 0.04 -0.05 6 8 -0.05 0.09 -0.01 -0.03 0.08 -0.01 -0.03 0.02 -0.01 7 6 0.02 -0.04 -0.07 0.00 -0.05 -0.01 0.02 0.02 -0.08 8 8 0.05 -0.07 0.01 0.01 -0.03 0.00 0.03 -0.02 -0.03 9 6 -0.07 0.06 0.08 -0.07 0.03 -0.02 0.07 0.00 -0.04 10 8 0.16 -0.03 0.02 -0.03 -0.02 -0.05 0.15 0.06 -0.01 11 6 0.08 -0.02 -0.08 -0.10 0.09 0.05 -0.01 0.12 0.06 12 6 0.06 0.00 0.07 -0.11 -0.07 -0.02 -0.08 0.06 -0.14 13 6 -0.02 0.00 0.01 0.04 0.01 -0.03 0.04 -0.04 0.10 14 6 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 15 6 0.08 0.04 0.04 0.00 0.04 0.04 -0.07 0.00 0.03 16 6 0.00 0.02 -0.09 -0.03 -0.03 0.02 -0.02 -0.07 0.01 17 1 -0.04 -0.01 0.04 0.10 0.11 0.00 0.11 -0.01 -0.03 18 1 -0.07 0.01 0.06 0.11 -0.02 0.08 0.14 -0.03 -0.05 19 1 -0.13 -0.03 -0.07 -0.09 -0.14 0.04 -0.04 0.05 -0.07 20 1 0.06 -0.06 -0.14 0.04 -0.02 0.01 0.03 0.00 -0.12 21 1 -0.40 0.12 0.00 -0.20 0.06 -0.06 0.08 -0.03 -0.01 22 1 -0.01 0.19 0.41 -0.03 0.11 0.10 0.04 -0.05 -0.04 23 1 0.12 0.00 -0.08 -0.09 0.15 0.10 0.05 0.25 0.16 24 1 0.21 0.06 -0.08 -0.28 0.02 0.00 -0.11 0.13 -0.06 25 1 0.05 -0.12 -0.21 -0.10 0.22 0.15 -0.04 0.14 0.03 26 1 0.08 0.08 0.15 -0.14 -0.08 -0.02 -0.09 -0.19 -0.40 27 1 0.07 0.01 0.10 -0.15 -0.23 -0.15 -0.12 0.17 -0.12 28 1 0.13 -0.11 0.07 -0.26 -0.02 0.11 -0.20 0.35 -0.21 29 1 0.14 -0.07 0.09 0.03 -0.01 0.08 -0.12 0.05 0.05 30 1 0.09 0.13 0.03 -0.02 0.12 0.04 -0.08 0.05 0.03 31 1 0.14 0.11 0.09 0.03 0.05 0.11 -0.11 -0.08 0.06 32 1 0.04 0.00 -0.13 -0.01 -0.06 0.02 0.02 -0.12 0.01 33 1 0.02 0.00 -0.16 -0.08 -0.03 0.04 -0.11 -0.07 0.02 34 1 -0.09 0.08 -0.10 -0.02 -0.06 0.02 -0.03 -0.09 0.01 35 8 -0.15 -0.08 0.02 0.02 -0.04 0.16 -0.14 -0.07 -0.02 36 6 -0.02 0.03 0.01 -0.11 0.11 0.07 0.00 0.00 0.01 37 1 -0.04 0.05 0.03 -0.20 0.13 0.09 -0.01 0.00 0.01 38 6 0.02 -0.01 -0.01 -0.03 0.03 0.07 0.01 -0.02 -0.01 39 6 -0.06 0.00 -0.01 0.07 -0.07 0.00 -0.05 0.04 -0.02 40 8 -0.02 0.00 -0.03 0.09 0.01 -0.03 -0.07 -0.04 0.01 41 1 0.02 0.00 0.00 -0.01 0.03 0.07 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 43 6 0.01 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 44 6 0.01 0.00 -0.01 0.01 -0.03 -0.04 0.01 0.00 -0.01 45 6 0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.00 48 1 0.02 0.00 -0.03 0.01 -0.04 -0.07 0.02 0.01 -0.01 49 6 0.00 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 0.01 50 1 0.02 -0.01 -0.03 0.05 0.01 -0.03 0.01 -0.01 -0.01 51 1 0.00 0.00 0.02 -0.03 0.01 -0.02 0.01 0.00 0.01 52 1 0.00 0.00 0.01 -0.06 0.03 0.08 0.00 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 0.01 0.00 54 6 0.01 0.00 0.00 0.06 -0.01 -0.03 0.00 0.01 0.00 55 6 0.01 -0.01 0.00 0.04 -0.04 -0.06 0.00 0.00 0.00 56 6 0.01 -0.01 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.10 -0.01 -0.04 0.00 0.02 0.00 58 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.01 0.00 59 1 0.01 -0.01 0.00 0.06 -0.09 -0.10 0.00 0.01 0.00 60 6 -0.01 0.01 0.00 -0.05 0.05 0.03 0.00 0.00 0.00 61 1 0.01 -0.01 0.00 0.08 -0.05 0.03 0.01 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 -0.06 -0.02 -0.01 0.01 0.00 63 1 -0.02 0.02 0.01 -0.13 0.12 0.07 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 398.7995 408.6636 414.5450 Red. masses -- 4.7269 2.8521 4.2109 Frc consts -- 0.4429 0.2806 0.4264 IR Inten -- 10.1729 7.4870 48.6959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.09 0.06 -0.02 -0.06 -0.01 -0.01 0.05 2 8 -0.04 -0.04 -0.12 0.09 -0.02 -0.01 0.00 0.01 0.07 3 6 0.05 0.10 0.02 0.00 0.03 0.00 -0.03 -0.03 -0.01 4 8 0.05 0.12 0.03 0.00 0.01 -0.01 -0.05 -0.06 0.00 5 6 -0.06 0.01 -0.03 -0.05 0.02 0.03 -0.02 0.06 -0.01 6 8 -0.09 0.03 -0.08 -0.04 -0.06 0.04 0.00 -0.04 0.01 7 6 -0.02 -0.10 -0.09 -0.08 0.01 0.05 0.00 0.03 -0.03 8 8 0.00 -0.11 -0.06 -0.06 -0.03 0.08 0.01 0.00 0.00 9 6 -0.06 -0.04 -0.01 -0.04 -0.05 0.00 0.02 0.01 -0.03 10 8 0.05 0.07 0.05 -0.04 0.00 0.02 0.01 -0.01 -0.03 11 6 -0.03 -0.07 0.08 -0.02 0.05 0.00 0.02 0.02 -0.05 12 6 0.00 0.01 0.01 0.00 -0.02 -0.06 0.01 0.02 0.00 13 6 0.01 0.05 -0.05 0.03 -0.03 0.00 -0.03 -0.03 0.05 14 6 -0.04 -0.03 -0.07 -0.04 -0.04 0.04 0.02 -0.01 0.01 15 6 0.09 0.04 0.06 0.15 -0.06 -0.03 0.00 -0.02 -0.01 16 6 0.01 0.04 -0.01 0.02 0.16 -0.08 0.02 0.03 -0.04 17 1 -0.03 -0.01 -0.05 0.07 -0.08 -0.09 0.02 0.03 0.03 18 1 0.07 0.08 -0.20 0.03 0.01 -0.12 -0.02 -0.03 0.10 19 1 -0.12 0.02 -0.14 -0.01 0.03 0.03 0.03 0.09 -0.04 20 1 0.02 -0.10 -0.13 -0.06 0.01 0.03 0.00 0.01 -0.06 21 1 -0.18 -0.12 0.03 0.10 -0.07 0.03 0.05 0.01 -0.02 22 1 -0.04 0.00 0.05 -0.07 -0.13 -0.11 0.01 -0.01 -0.04 23 1 -0.14 -0.26 -0.04 0.02 0.13 0.06 0.10 0.11 0.00 24 1 -0.05 -0.19 0.23 -0.10 0.05 -0.07 0.08 0.10 -0.12 25 1 0.06 0.01 0.27 -0.04 0.09 -0.01 -0.04 -0.05 -0.19 26 1 -0.01 0.04 0.05 0.01 -0.09 -0.14 0.03 0.00 -0.04 27 1 0.01 -0.03 -0.01 -0.02 0.02 -0.07 0.00 0.10 0.04 28 1 0.00 -0.01 0.02 -0.04 0.06 -0.07 0.04 0.03 -0.04 29 1 0.20 -0.16 0.15 0.26 -0.19 -0.04 -0.01 0.01 -0.03 30 1 0.07 0.23 0.05 0.23 -0.16 -0.02 0.01 -0.06 -0.01 31 1 0.19 0.15 0.18 0.23 0.15 -0.14 -0.01 -0.02 -0.05 32 1 -0.06 0.13 -0.01 -0.06 0.30 -0.11 0.02 0.03 -0.04 33 1 0.09 0.06 0.03 0.29 0.14 -0.18 0.05 0.01 -0.07 34 1 0.04 0.03 0.00 -0.07 0.30 -0.09 -0.01 0.07 -0.04 35 8 0.10 0.05 -0.02 -0.08 -0.04 0.01 0.04 0.09 -0.09 36 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.07 -0.01 0.07 37 1 0.01 -0.01 -0.01 0.05 -0.04 -0.03 -0.12 -0.08 0.04 38 6 -0.02 0.03 0.02 0.00 0.01 0.01 -0.11 0.04 0.19 39 6 0.03 0.05 0.09 -0.02 0.04 0.02 -0.04 0.02 -0.03 40 8 -0.06 -0.16 0.21 0.06 0.06 -0.01 0.07 -0.16 0.03 41 1 0.00 0.03 0.01 0.01 0.05 0.02 -0.06 0.03 0.17 42 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.06 -0.01 0.11 43 6 0.01 -0.01 0.00 -0.01 0.00 0.02 0.08 -0.02 -0.13 44 6 -0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.01 -0.01 0.02 45 6 0.01 0.00 0.01 0.02 0.00 -0.03 0.00 0.01 0.02 46 1 0.02 -0.02 -0.01 -0.02 0.00 0.05 0.17 -0.03 -0.30 47 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.06 -0.01 -0.14 48 1 -0.01 -0.02 0.01 0.04 -0.01 -0.07 -0.02 -0.02 0.01 49 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.06 0.02 0.11 50 1 0.01 0.01 0.02 0.04 0.00 -0.07 0.00 0.01 0.04 51 1 0.00 0.00 -0.03 -0.03 0.00 0.04 0.15 -0.02 -0.31 52 1 0.00 0.01 0.01 -0.01 0.00 0.01 -0.13 0.04 0.24 53 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.04 -0.04 54 6 0.01 -0.03 0.00 0.01 -0.02 0.00 0.10 -0.04 -0.04 55 6 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.04 0.08 -0.03 56 6 -0.02 0.02 0.00 -0.02 0.02 0.01 -0.03 0.07 0.04 57 1 0.03 -0.06 -0.01 0.03 -0.05 -0.01 0.20 -0.11 -0.07 58 6 0.02 -0.02 -0.01 0.02 -0.02 0.00 0.05 -0.08 -0.03 59 1 -0.04 0.05 0.03 -0.04 0.06 0.03 -0.13 0.17 -0.03 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 61 1 -0.05 0.05 0.01 -0.05 0.05 0.01 -0.07 0.15 0.09 62 1 0.04 -0.04 -0.01 0.04 -0.04 -0.01 0.08 -0.19 -0.06 63 1 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.02 0.05 37 38 39 A A A Frequencies -- 418.8963 424.8816 437.5842 Red. masses -- 2.9130 3.3196 3.5914 Frc consts -- 0.3012 0.3531 0.4052 IR Inten -- 0.8060 4.1505 2.1290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.04 0.07 2 8 0.01 -0.01 0.00 0.02 0.00 -0.02 -0.13 -0.02 -0.03 3 6 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.06 -0.03 4 8 0.00 0.00 0.00 0.01 0.02 0.00 0.07 0.02 0.04 5 6 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.09 -0.07 0.01 6 8 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.08 -0.05 0.08 7 6 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 0.07 -0.05 8 8 -0.01 -0.02 0.02 -0.01 0.00 0.01 0.01 0.01 0.03 9 6 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.05 0.05 -0.14 10 8 0.00 0.00 0.01 -0.01 0.00 0.02 0.14 0.03 -0.12 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.08 12 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.06 0.04 0.06 13 6 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.09 0.00 14 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.09 15 6 0.04 -0.01 0.00 0.01 0.01 0.00 0.02 -0.08 -0.03 16 6 0.01 0.04 -0.03 -0.01 0.00 0.00 -0.02 0.05 -0.07 17 1 0.01 -0.01 -0.01 0.00 -0.04 -0.02 -0.03 0.28 0.13 18 1 0.00 0.01 -0.02 0.00 0.01 -0.06 0.13 -0.08 0.25 19 1 0.00 0.03 -0.01 0.00 -0.03 0.02 -0.11 -0.11 0.08 20 1 -0.01 0.00 -0.02 -0.01 -0.01 0.04 0.06 0.11 -0.03 21 1 0.01 -0.01 0.01 -0.02 -0.01 0.02 0.14 0.05 -0.13 22 1 -0.02 -0.02 -0.01 -0.01 0.00 0.03 0.00 -0.05 -0.16 23 1 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.06 -0.20 -0.03 24 1 -0.01 0.01 -0.01 -0.04 -0.02 0.02 0.12 -0.08 0.22 25 1 -0.01 0.01 0.00 0.01 0.03 0.05 0.12 -0.04 0.18 26 1 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.11 0.07 0.13 27 1 0.00 0.01 -0.01 0.00 -0.03 -0.02 -0.04 -0.08 0.02 28 1 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.11 0.05 0.13 29 1 0.06 -0.05 0.01 0.02 -0.01 0.01 0.02 -0.04 -0.09 30 1 0.05 -0.01 0.00 0.01 0.02 0.00 0.08 -0.25 -0.02 31 1 0.06 0.04 -0.02 0.02 0.02 0.01 0.01 -0.01 -0.17 32 1 -0.02 0.08 -0.03 -0.01 0.00 0.00 0.02 0.05 -0.14 33 1 0.07 0.04 -0.04 -0.01 0.00 0.01 0.09 0.02 -0.20 34 1 -0.01 0.08 -0.03 -0.01 -0.02 0.00 -0.19 0.18 -0.09 35 8 0.00 0.01 -0.02 -0.05 -0.05 0.04 0.06 0.00 0.05 36 6 0.01 -0.04 0.00 0.00 0.05 -0.02 0.00 0.02 -0.01 37 1 0.01 -0.06 -0.01 0.03 0.10 0.00 0.02 0.01 -0.01 38 6 -0.03 0.01 0.05 0.06 -0.02 -0.11 0.00 0.02 0.00 39 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.00 -0.10 -0.01 40 8 0.01 -0.02 0.01 -0.02 0.08 -0.02 0.00 0.01 -0.06 41 1 -0.04 0.03 0.06 0.06 -0.01 -0.10 0.00 0.04 0.01 42 6 -0.02 0.00 0.04 0.03 -0.01 -0.05 0.01 -0.01 -0.01 43 6 0.05 -0.01 -0.09 0.08 -0.02 -0.13 0.00 -0.01 0.00 44 6 -0.04 0.00 0.06 -0.11 0.01 0.20 -0.01 0.00 0.02 45 6 -0.03 0.00 0.06 -0.09 0.01 0.19 -0.01 0.00 0.01 46 1 0.11 -0.02 -0.20 0.17 -0.03 -0.29 0.01 -0.01 -0.01 47 6 0.04 -0.01 -0.09 0.07 -0.01 -0.13 0.00 0.00 0.00 48 1 -0.07 0.00 0.11 -0.23 0.02 0.41 -0.03 -0.01 0.03 49 6 -0.02 0.00 0.03 0.03 0.00 -0.05 0.00 0.00 -0.01 50 1 -0.06 0.01 0.12 -0.21 0.04 0.42 -0.01 0.01 0.03 51 1 0.10 -0.02 -0.20 0.15 -0.02 -0.28 0.00 0.00 -0.01 52 1 -0.04 0.01 0.06 0.06 0.00 -0.10 0.01 0.00 -0.02 53 6 0.01 0.01 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.01 54 6 -0.11 0.16 0.03 0.03 -0.07 0.00 0.00 -0.01 0.00 55 6 0.11 -0.12 -0.05 -0.04 0.03 0.04 0.00 0.00 0.01 56 6 0.11 -0.12 -0.02 -0.04 0.03 0.00 0.00 0.00 -0.01 57 1 -0.23 0.34 0.08 0.06 -0.15 -0.02 0.00 -0.02 0.00 58 6 -0.12 0.14 0.03 0.05 -0.05 -0.01 0.00 -0.01 0.00 59 1 0.26 -0.31 -0.11 -0.08 0.09 0.06 0.00 -0.01 0.01 60 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.01 0.01 0.00 61 1 0.23 -0.27 -0.06 -0.08 0.07 -0.01 0.00 -0.01 -0.01 62 1 -0.25 0.27 0.07 0.11 -0.09 -0.02 0.02 -0.01 0.00 63 1 0.03 -0.05 0.00 -0.03 0.05 -0.01 -0.01 0.01 0.00 40 41 42 A A A Frequencies -- 453.0840 479.3197 484.6385 Red. masses -- 3.9196 3.1807 2.9072 Frc consts -- 0.4741 0.4305 0.4023 IR Inten -- 25.9073 34.0109 5.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.05 -0.02 -0.02 -0.01 0.02 0.00 -0.03 2 8 0.05 0.03 0.11 -0.03 -0.01 -0.03 0.05 0.01 -0.03 3 6 -0.03 0.02 0.00 0.01 -0.03 -0.01 0.00 0.03 0.03 4 8 -0.12 -0.07 -0.03 0.05 0.01 0.01 0.01 0.04 0.00 5 6 -0.04 -0.05 0.01 0.02 0.08 -0.02 -0.07 -0.05 -0.01 6 8 -0.06 0.01 -0.01 0.04 0.02 -0.01 -0.03 -0.10 0.12 7 6 0.01 -0.01 -0.06 -0.02 0.04 0.02 0.05 -0.09 -0.07 8 8 0.01 -0.04 -0.03 -0.03 0.02 0.02 0.11 0.10 -0.06 9 6 0.01 0.04 -0.13 0.00 -0.02 0.07 -0.04 -0.01 0.04 10 8 -0.02 0.10 -0.06 0.00 -0.07 0.03 -0.03 0.01 0.05 11 6 -0.02 0.02 -0.10 0.02 0.00 0.03 -0.03 0.00 -0.01 12 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.03 -0.03 -0.03 13 6 -0.07 -0.09 0.07 0.03 0.04 -0.02 0.02 -0.01 -0.04 14 6 -0.02 -0.02 -0.01 0.02 -0.02 -0.02 0.05 0.11 0.13 15 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.02 -0.09 16 6 -0.01 -0.01 0.00 0.05 -0.01 0.00 -0.06 -0.03 -0.02 17 1 0.08 0.08 0.00 -0.04 -0.04 0.01 0.02 -0.05 -0.04 18 1 0.02 0.00 0.11 -0.02 -0.01 -0.02 0.00 0.03 -0.08 19 1 -0.09 -0.05 -0.02 0.07 0.09 0.00 -0.10 -0.03 -0.11 20 1 0.09 0.04 -0.04 -0.08 -0.01 -0.02 0.00 -0.09 -0.04 21 1 0.10 -0.03 -0.07 0.00 0.02 0.03 -0.32 -0.03 0.03 22 1 0.00 0.01 -0.25 -0.01 -0.04 0.11 0.04 0.16 0.22 23 1 0.15 0.22 0.00 -0.04 -0.07 0.00 -0.04 0.01 0.01 24 1 0.03 0.13 -0.22 0.02 -0.03 0.08 -0.09 -0.03 -0.02 25 1 -0.14 -0.05 -0.33 0.06 0.01 0.11 -0.01 0.05 0.05 26 1 0.11 -0.02 -0.09 -0.05 0.01 0.03 0.03 -0.02 -0.01 27 1 0.01 0.19 0.06 -0.01 -0.07 -0.03 0.03 -0.04 -0.03 28 1 0.12 -0.01 -0.11 -0.06 0.02 0.05 0.03 -0.05 -0.03 29 1 0.01 -0.04 0.04 -0.04 0.01 0.04 -0.07 0.21 -0.29 30 1 0.00 0.04 0.01 -0.04 0.03 0.02 -0.01 -0.34 -0.06 31 1 0.01 0.01 0.03 -0.03 -0.07 0.07 -0.09 0.01 -0.28 32 1 -0.01 0.01 -0.02 0.02 0.03 0.01 0.15 -0.22 -0.13 33 1 0.01 0.00 0.00 0.09 0.00 0.03 -0.22 -0.08 -0.13 34 1 -0.03 -0.01 -0.01 0.08 -0.03 0.01 -0.27 0.01 -0.05 35 8 0.10 0.01 0.06 -0.06 0.01 -0.03 -0.01 0.02 -0.04 36 6 0.04 0.04 -0.09 0.04 0.05 -0.12 0.01 0.00 -0.03 37 1 0.22 -0.03 -0.15 0.34 -0.15 -0.27 0.06 -0.02 -0.05 38 6 -0.01 0.11 -0.06 -0.08 0.17 0.01 -0.02 0.03 0.00 39 6 0.02 0.00 0.10 -0.02 0.02 -0.08 -0.04 0.02 0.03 40 8 0.06 -0.01 0.11 0.01 -0.06 -0.07 0.02 -0.01 0.04 41 1 -0.07 0.24 0.03 -0.15 0.43 0.17 -0.03 0.07 0.02 42 6 0.04 -0.05 -0.08 -0.01 -0.06 0.00 -0.01 -0.01 0.00 43 6 0.01 -0.03 0.04 0.02 -0.05 0.03 0.01 -0.01 0.01 44 6 -0.02 -0.05 0.03 0.00 -0.08 0.00 0.00 -0.02 0.00 45 6 0.00 0.01 0.05 0.03 0.02 0.01 0.01 0.01 0.00 46 1 0.01 -0.05 0.13 0.07 -0.07 0.08 0.02 -0.02 0.02 47 6 -0.03 0.00 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 48 1 -0.07 -0.06 0.08 0.00 -0.09 -0.02 0.00 -0.02 0.00 49 6 0.05 0.01 -0.06 0.02 0.03 0.01 0.01 0.01 0.00 50 1 -0.01 0.03 0.12 0.07 0.03 0.01 0.01 0.01 0.00 51 1 -0.10 0.02 0.08 -0.07 0.01 -0.02 -0.02 0.00 -0.01 52 1 0.08 0.03 -0.13 0.03 0.05 -0.01 0.01 0.01 0.00 53 6 -0.05 0.02 0.04 -0.13 0.09 0.06 -0.02 0.01 0.01 54 6 -0.03 -0.03 0.03 -0.02 -0.04 0.04 -0.01 0.00 0.01 55 6 0.01 -0.04 0.04 0.01 -0.03 0.05 0.01 -0.01 0.01 56 6 0.00 -0.04 -0.02 0.03 -0.07 -0.02 0.01 -0.01 0.00 57 1 -0.04 -0.08 0.02 0.03 -0.14 0.01 0.00 -0.01 0.01 58 6 0.02 0.00 0.01 0.06 -0.04 0.00 0.01 0.00 0.00 59 1 0.08 -0.10 0.06 0.14 -0.15 0.07 0.03 -0.03 0.01 60 6 -0.02 0.04 -0.01 -0.04 0.09 0.01 0.00 0.01 0.00 61 1 0.03 -0.09 -0.07 0.10 -0.19 -0.10 0.01 -0.03 -0.02 62 1 0.07 -0.01 0.00 0.18 -0.13 -0.03 0.02 -0.01 0.00 63 1 -0.03 0.07 -0.02 -0.08 0.16 0.01 -0.01 0.02 0.00 43 44 45 A A A Frequencies -- 512.1997 519.5612 531.6875 Red. masses -- 3.5811 3.4930 3.6083 Frc consts -- 0.5535 0.5555 0.6010 IR Inten -- 11.3551 11.5865 35.8726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.10 0.02 0.00 -0.03 0.03 0.01 -0.06 2 8 0.02 0.12 0.04 -0.01 -0.04 -0.02 0.01 -0.05 -0.03 3 6 0.04 -0.02 0.07 -0.02 0.00 -0.02 -0.01 0.02 -0.01 4 8 0.11 0.00 0.08 -0.03 0.00 -0.03 -0.06 0.00 -0.05 5 6 -0.06 0.05 -0.03 0.00 0.00 0.01 -0.03 0.00 0.00 6 8 -0.05 0.06 0.00 0.00 0.06 0.01 -0.03 0.12 0.04 7 6 -0.02 0.08 -0.07 -0.02 -0.01 0.01 -0.05 0.00 -0.01 8 8 -0.01 0.04 -0.06 -0.01 0.06 -0.05 -0.03 0.12 -0.10 9 6 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.07 -0.04 0.03 10 8 -0.02 0.08 0.03 -0.02 -0.04 -0.01 -0.02 -0.03 0.02 11 6 -0.13 -0.03 -0.05 0.05 0.01 0.02 0.05 0.01 0.02 12 6 0.10 -0.14 -0.06 -0.03 0.04 0.02 -0.04 0.06 0.02 13 6 0.03 -0.05 -0.13 0.00 0.02 0.03 -0.01 0.02 0.05 14 6 0.05 -0.07 0.01 0.05 -0.02 0.01 0.10 -0.07 0.05 15 6 -0.03 -0.10 0.06 -0.02 -0.05 0.03 -0.03 -0.15 0.07 16 6 0.10 -0.02 -0.05 0.07 -0.04 -0.02 0.17 -0.02 -0.08 17 1 -0.08 -0.11 0.13 0.02 0.03 -0.03 0.04 0.01 -0.07 18 1 -0.16 0.00 0.10 0.05 -0.01 -0.02 0.06 0.02 -0.09 19 1 -0.08 0.04 -0.01 -0.03 -0.02 0.01 -0.10 -0.03 0.01 20 1 -0.03 0.07 -0.08 -0.07 -0.01 0.05 -0.14 0.00 0.06 21 1 0.17 -0.05 0.05 -0.09 0.01 -0.02 -0.14 -0.03 0.01 22 1 0.00 -0.05 -0.17 -0.03 0.01 0.06 -0.06 -0.02 0.11 23 1 -0.20 0.01 0.03 0.06 -0.01 0.00 0.08 0.00 -0.01 24 1 -0.35 -0.11 -0.13 0.11 0.03 0.05 0.13 0.05 0.04 25 1 -0.07 0.11 0.13 0.04 -0.03 -0.02 0.02 -0.04 -0.06 26 1 0.07 -0.02 0.09 -0.03 0.00 -0.02 -0.02 0.00 -0.04 27 1 0.15 -0.22 -0.03 -0.05 0.04 0.00 -0.06 0.10 0.01 28 1 0.18 -0.30 -0.05 -0.07 0.10 0.03 -0.07 0.12 0.01 29 1 -0.10 -0.01 0.05 -0.08 0.04 -0.01 -0.13 0.03 -0.01 30 1 -0.10 -0.06 0.05 -0.09 -0.05 0.03 -0.14 -0.16 0.07 31 1 -0.08 -0.22 0.13 -0.06 -0.16 0.08 -0.11 -0.34 0.16 32 1 0.08 0.03 -0.08 0.08 -0.02 -0.04 0.16 0.03 -0.13 33 1 0.23 -0.04 -0.11 0.13 -0.04 -0.05 0.33 -0.05 -0.19 34 1 0.03 0.06 -0.06 0.03 -0.01 -0.02 0.04 0.11 -0.10 35 8 -0.04 -0.03 0.01 -0.02 0.01 0.03 0.04 -0.01 0.02 36 6 0.01 0.01 0.00 0.00 0.15 -0.06 -0.02 -0.08 0.07 37 1 0.00 0.04 0.01 0.01 0.33 0.03 -0.07 -0.15 0.05 38 6 0.02 0.00 -0.01 0.01 0.15 -0.05 -0.03 -0.08 0.05 39 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.02 40 8 -0.03 0.00 0.01 0.05 0.00 0.02 0.00 0.00 0.02 41 1 0.06 0.00 -0.01 0.15 0.20 -0.04 -0.10 -0.14 0.02 42 6 -0.01 0.00 0.04 -0.03 -0.04 0.08 0.04 0.02 -0.10 43 6 0.00 -0.01 0.00 0.01 -0.06 0.01 0.00 0.03 -0.01 44 6 0.00 0.01 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 45 6 0.00 -0.01 -0.01 0.03 0.00 -0.02 -0.03 0.00 0.04 46 1 0.01 0.00 -0.04 0.07 -0.08 -0.04 -0.06 0.04 0.06 47 6 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.00 0.05 48 1 0.00 0.00 -0.03 0.00 -0.09 -0.08 -0.03 0.05 0.09 49 6 -0.02 0.00 0.01 -0.03 0.03 0.04 0.04 -0.02 -0.05 50 1 0.03 -0.01 -0.04 0.11 0.02 -0.08 -0.11 -0.01 0.14 51 1 0.03 0.00 -0.05 0.01 0.01 -0.14 -0.05 0.00 0.16 52 1 -0.03 0.00 0.02 -0.05 0.04 0.06 0.06 -0.03 -0.07 53 6 0.02 -0.02 0.00 0.13 -0.19 -0.01 -0.03 0.06 -0.01 54 6 0.00 -0.01 0.00 -0.02 -0.04 0.03 0.01 0.03 -0.03 55 6 0.00 0.00 0.01 -0.01 -0.04 0.05 0.01 0.03 -0.04 56 6 -0.01 0.01 0.00 -0.08 0.07 0.00 0.02 -0.02 0.01 57 1 -0.02 0.00 0.00 -0.18 0.09 0.07 0.07 0.00 -0.04 58 6 -0.01 0.00 0.00 -0.06 0.08 0.02 0.01 -0.02 -0.01 59 1 -0.02 0.01 0.01 -0.13 0.13 0.12 0.03 -0.03 -0.08 60 6 0.00 -0.01 -0.01 0.07 -0.10 -0.06 -0.02 0.02 0.02 61 1 -0.02 0.03 0.00 -0.23 0.25 0.02 0.08 -0.07 0.02 62 1 -0.01 0.03 0.01 -0.17 0.30 0.08 0.03 -0.10 -0.03 63 1 0.01 -0.01 -0.01 0.12 -0.15 -0.08 -0.03 0.03 0.03 46 47 48 A A A Frequencies -- 537.6212 553.4581 565.9970 Red. masses -- 4.0278 5.6869 5.6223 Frc consts -- 0.6859 1.0264 1.0612 IR Inten -- 50.0270 64.9762 31.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.00 0.00 -0.01 0.05 0.10 -0.10 2 8 0.02 -0.02 0.00 0.00 0.01 0.00 0.08 0.04 0.02 3 6 -0.01 0.04 0.00 0.00 0.01 0.00 -0.02 0.11 -0.01 4 8 -0.05 0.02 -0.02 0.00 0.01 0.02 -0.05 0.13 0.14 5 6 0.00 -0.08 0.02 -0.01 0.06 -0.03 0.05 -0.16 -0.01 6 8 -0.01 0.04 0.01 0.01 -0.04 0.00 0.02 0.04 0.03 7 6 0.00 -0.02 0.02 -0.01 0.02 -0.02 -0.01 0.00 0.06 8 8 -0.01 0.03 -0.03 0.01 -0.01 0.03 -0.04 0.02 0.02 9 6 -0.01 0.00 0.01 0.01 -0.01 0.03 0.03 -0.02 0.09 10 8 0.02 0.03 0.02 0.00 -0.01 0.03 0.12 0.03 0.07 11 6 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.13 -0.07 -0.10 12 6 -0.01 0.03 0.01 0.01 -0.01 0.00 0.03 0.01 0.00 13 6 -0.03 -0.01 0.03 -0.01 -0.01 -0.01 -0.11 -0.08 0.03 14 6 0.00 -0.01 0.01 0.00 0.02 0.01 -0.02 -0.01 0.03 15 6 0.00 -0.03 0.02 0.00 0.02 -0.01 0.01 -0.04 0.02 16 6 0.01 -0.01 0.00 -0.02 0.01 0.01 -0.03 0.03 0.01 17 1 0.04 0.01 -0.05 -0.01 -0.03 -0.01 0.08 0.01 -0.16 18 1 0.04 0.03 -0.07 -0.02 0.02 -0.03 0.01 0.16 -0.20 19 1 -0.05 -0.11 0.04 0.04 0.08 -0.03 -0.04 -0.25 0.15 20 1 0.00 0.01 0.09 -0.03 -0.02 -0.08 -0.03 0.03 0.14 21 1 -0.03 -0.01 0.02 0.00 -0.01 0.03 0.02 -0.02 0.09 22 1 0.00 0.01 0.03 0.00 -0.02 0.04 0.01 -0.06 0.13 23 1 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 24 1 0.04 0.02 -0.01 -0.03 -0.01 -0.02 -0.15 -0.05 -0.15 25 1 -0.03 -0.03 -0.08 -0.01 0.00 0.00 -0.19 -0.06 -0.19 26 1 0.02 0.00 -0.03 0.01 0.00 0.00 0.15 0.03 -0.05 27 1 -0.02 0.10 0.03 0.01 0.01 0.01 0.02 0.27 0.13 28 1 0.01 0.04 -0.02 0.03 -0.02 -0.02 0.22 -0.08 -0.16 29 1 -0.02 -0.01 0.00 0.01 0.02 -0.02 0.03 -0.06 0.01 30 1 -0.03 -0.03 0.02 0.02 -0.01 -0.01 0.03 -0.07 0.02 31 1 -0.01 -0.06 0.03 0.01 0.04 -0.04 0.02 -0.01 0.00 32 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.06 0.06 0.01 33 1 0.05 -0.02 -0.02 -0.05 0.01 0.02 0.04 0.03 -0.01 34 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 -0.04 0.06 0.00 35 8 0.06 -0.02 -0.01 0.01 0.00 0.01 0.10 0.04 0.03 36 6 0.13 0.01 -0.05 0.15 0.09 0.19 -0.05 0.03 -0.01 37 1 0.15 0.00 -0.06 0.20 0.00 0.15 -0.05 0.06 0.00 38 6 0.20 -0.05 -0.02 0.10 0.13 0.19 -0.08 0.05 0.00 39 6 0.03 -0.04 0.02 -0.02 0.02 -0.05 0.04 -0.17 -0.17 40 8 -0.05 0.04 -0.01 0.00 -0.07 -0.05 -0.11 -0.10 -0.20 41 1 0.33 -0.01 -0.02 -0.03 0.15 0.23 -0.07 0.06 0.01 42 6 -0.02 0.05 0.23 0.19 -0.01 -0.07 -0.02 -0.02 -0.03 43 6 -0.03 -0.03 0.01 0.01 -0.11 -0.01 0.00 0.01 0.00 44 6 -0.03 0.08 -0.01 -0.02 0.05 -0.04 0.01 -0.04 0.00 45 6 0.00 -0.07 -0.10 -0.06 -0.08 0.06 0.00 0.03 0.01 46 1 -0.01 0.00 -0.22 -0.14 -0.07 0.07 0.02 -0.01 0.05 47 6 0.01 0.04 -0.10 -0.10 0.07 0.03 0.01 -0.01 0.02 48 1 0.01 0.02 -0.20 -0.20 -0.03 0.05 0.02 -0.03 0.03 49 6 -0.17 -0.02 0.06 -0.10 -0.03 -0.17 0.04 0.02 0.01 50 1 0.16 -0.05 -0.30 -0.06 0.02 0.28 -0.02 0.02 0.02 51 1 0.21 -0.01 -0.27 -0.12 0.05 0.25 -0.05 0.01 0.02 52 1 -0.20 -0.02 0.10 -0.08 -0.02 -0.21 0.04 0.01 0.01 53 6 -0.06 0.10 0.07 0.15 0.05 0.08 0.01 -0.04 -0.02 54 6 -0.02 0.00 0.00 0.04 0.05 -0.12 0.01 -0.02 0.01 55 6 -0.04 -0.02 0.05 -0.04 -0.06 0.05 0.01 0.00 -0.01 56 6 0.03 -0.05 -0.05 -0.01 0.04 -0.11 -0.01 0.02 0.02 57 1 -0.01 -0.12 -0.03 -0.11 0.00 -0.12 -0.01 0.03 0.02 58 6 0.02 -0.06 0.00 -0.10 -0.07 0.04 0.00 0.03 0.00 59 1 0.03 -0.11 0.02 -0.14 -0.04 -0.09 -0.01 0.04 0.02 60 6 -0.09 0.05 -0.03 -0.15 -0.11 -0.12 0.04 -0.01 0.01 61 1 0.12 -0.16 -0.08 0.03 0.10 0.06 -0.06 0.07 0.01 62 1 0.16 -0.14 -0.02 -0.03 0.05 0.06 -0.05 0.06 0.01 63 1 -0.12 0.09 -0.02 -0.16 -0.11 -0.11 0.04 -0.02 0.01 49 50 51 A A A Frequencies -- 615.0763 634.1131 637.9619 Red. masses -- 5.7922 6.4063 6.3511 Frc consts -- 1.2911 1.5177 1.5230 IR Inten -- 19.8200 0.1767 1.1784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 2 8 0.01 0.07 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 -0.01 -0.10 0.00 0.00 0.00 -0.01 -0.01 0.00 4 8 0.08 0.04 0.23 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.05 0.08 0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 6 8 0.11 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.12 -0.06 -0.01 0.01 0.00 0.01 0.02 -0.01 0.03 8 8 -0.01 0.03 0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 -0.21 -0.14 -0.16 0.00 0.00 0.00 0.02 0.01 0.01 10 8 0.08 -0.17 -0.18 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 -0.12 -0.07 -0.08 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.01 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.06 0.05 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.04 0.15 -0.08 0.00 0.01 0.00 0.02 0.02 -0.01 18 1 -0.02 0.02 0.07 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 0.14 0.14 -0.06 0.00 0.00 0.00 -0.02 -0.03 0.02 20 1 -0.15 -0.07 -0.02 0.00 0.00 0.01 0.02 0.00 0.05 21 1 -0.35 0.00 -0.28 0.00 0.01 -0.01 0.02 0.03 -0.01 22 1 -0.22 -0.12 0.08 0.01 0.01 0.01 0.03 0.02 0.02 23 1 -0.11 -0.06 -0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 24 1 -0.13 -0.08 -0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 25 1 -0.14 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 0.09 0.06 0.00 0.00 0.00 0.00 0.01 0.00 27 1 0.01 0.17 0.13 0.00 0.00 0.00 0.00 0.01 0.01 28 1 0.13 -0.07 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 29 1 -0.04 0.14 -0.07 0.00 -0.01 0.00 0.00 0.00 0.01 30 1 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 31 1 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.11 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 33 1 0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.10 -0.07 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 35 8 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 36 6 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.01 0.04 -0.02 37 1 0.00 -0.01 -0.01 0.02 0.01 0.06 0.07 0.03 -0.03 38 6 0.03 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 0.06 -0.02 39 6 0.04 0.10 0.05 0.00 0.00 0.00 -0.02 -0.01 0.00 40 8 0.04 0.05 0.09 0.00 0.00 0.00 0.01 0.00 0.00 41 1 0.03 -0.02 -0.01 -0.07 -0.07 -0.02 -0.04 0.09 0.01 42 6 0.01 0.01 0.01 -0.03 0.04 -0.02 -0.03 0.12 -0.01 43 6 0.00 0.00 0.00 0.06 0.10 0.02 0.17 0.22 0.08 44 6 0.00 0.02 0.00 -0.08 0.04 -0.05 -0.21 0.14 -0.13 45 6 0.00 -0.01 0.00 0.08 -0.05 0.05 0.24 -0.18 0.14 46 1 -0.01 0.01 -0.01 0.03 0.11 0.02 0.07 0.27 0.01 47 6 0.00 0.00 -0.01 -0.06 -0.11 -0.03 -0.19 -0.27 -0.09 48 1 0.00 0.01 -0.01 -0.03 0.08 -0.01 -0.11 0.23 -0.08 49 6 -0.02 -0.01 0.00 0.03 -0.04 0.02 0.02 -0.12 0.03 50 1 0.01 -0.01 -0.01 0.02 -0.10 0.03 0.13 -0.28 0.07 51 1 0.02 0.00 -0.01 -0.05 -0.12 -0.01 -0.08 -0.32 -0.03 52 1 -0.01 0.00 0.00 0.01 0.10 0.01 -0.02 0.28 -0.02 53 6 -0.01 0.01 0.00 -0.03 -0.05 0.11 0.03 0.02 -0.03 54 6 -0.01 0.01 0.00 0.10 0.01 0.26 -0.03 0.00 -0.10 55 6 -0.01 0.01 0.00 -0.23 -0.19 0.03 0.08 0.06 0.00 56 6 0.01 -0.01 0.00 0.26 0.22 -0.05 -0.09 -0.07 0.01 57 1 0.00 0.00 0.00 -0.02 -0.09 0.24 0.00 0.03 -0.10 58 6 0.01 -0.01 0.00 -0.10 0.00 -0.31 0.03 -0.01 0.12 59 1 -0.01 0.01 0.01 -0.15 -0.20 0.14 0.04 0.06 -0.05 60 6 -0.01 0.01 0.01 0.03 0.06 -0.12 -0.02 -0.03 0.02 61 1 0.02 -0.04 -0.01 0.22 0.20 -0.16 -0.07 -0.05 0.07 62 1 0.02 -0.03 -0.01 0.04 0.09 -0.30 -0.01 -0.02 0.12 63 1 -0.01 0.02 0.01 -0.11 -0.16 0.20 0.02 0.04 -0.09 52 53 54 A A A Frequencies -- 642.6181 653.5638 662.5550 Red. masses -- 5.2012 4.9793 4.6930 Frc consts -- 1.2655 1.2531 1.2138 IR Inten -- 9.5294 0.9428 3.0361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.03 -0.02 -0.02 0.02 -0.02 -0.02 2 8 -0.03 -0.04 0.02 0.02 0.02 -0.02 0.05 0.01 -0.04 3 6 0.05 0.05 0.06 0.03 -0.03 -0.01 -0.08 -0.03 0.00 4 8 -0.04 -0.02 -0.11 0.01 -0.03 0.04 0.00 0.05 0.03 5 6 -0.05 0.09 -0.11 0.03 0.12 -0.03 -0.11 -0.15 0.09 6 8 0.02 -0.09 -0.02 0.01 0.01 0.01 -0.13 -0.05 -0.04 7 6 -0.17 0.12 -0.13 0.06 0.01 -0.05 0.01 -0.01 0.15 8 8 0.03 -0.02 0.18 0.01 0.00 -0.08 0.00 -0.01 0.07 9 6 -0.15 -0.06 -0.01 0.08 0.02 0.04 0.04 0.04 0.02 10 8 0.00 0.09 0.10 -0.04 -0.06 0.00 0.03 0.01 -0.01 11 6 0.04 0.02 0.03 -0.04 -0.03 -0.04 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 -0.04 0.06 0.04 0.01 -0.01 -0.01 13 6 0.02 -0.01 0.02 -0.04 0.01 0.00 0.01 0.01 -0.02 14 6 0.09 0.07 0.03 -0.05 -0.03 0.04 0.05 0.01 -0.10 15 6 -0.01 0.13 -0.05 0.01 -0.10 0.04 -0.02 0.15 -0.07 16 6 0.12 -0.05 -0.01 -0.13 0.06 0.03 0.20 -0.10 -0.06 17 1 -0.07 -0.14 0.06 0.01 -0.04 -0.01 0.08 0.13 -0.06 18 1 -0.04 0.08 -0.12 0.00 -0.01 -0.01 0.08 -0.08 0.09 19 1 0.09 0.10 0.03 0.03 0.13 -0.08 -0.14 -0.17 0.12 20 1 -0.14 0.04 -0.31 0.01 -0.05 -0.10 0.06 0.05 0.23 21 1 0.02 -0.22 0.13 0.00 0.06 0.00 0.12 0.09 0.00 22 1 -0.24 -0.24 -0.16 0.12 0.09 0.09 0.03 0.02 0.00 23 1 0.07 0.05 0.04 -0.04 -0.06 -0.07 -0.03 -0.01 -0.01 24 1 0.05 0.04 0.01 0.02 -0.01 -0.01 -0.03 -0.02 0.01 25 1 0.02 0.01 -0.01 -0.05 -0.06 -0.07 0.02 0.03 0.04 26 1 0.00 -0.05 -0.04 -0.03 0.09 0.06 0.01 -0.01 -0.01 27 1 -0.01 -0.02 -0.03 -0.03 0.09 0.06 0.01 -0.01 -0.01 28 1 -0.03 0.03 0.01 -0.01 0.04 0.03 0.02 -0.02 -0.02 29 1 -0.07 0.25 -0.11 0.05 -0.16 0.04 -0.07 0.19 -0.03 30 1 -0.04 0.07 -0.04 0.05 -0.16 0.05 -0.08 0.32 -0.09 31 1 -0.07 0.04 -0.06 0.04 -0.01 -0.02 -0.05 0.02 0.06 32 1 0.22 -0.16 -0.04 -0.14 0.09 0.02 0.20 -0.11 -0.03 33 1 -0.01 -0.06 0.00 -0.07 0.05 -0.01 0.15 -0.08 0.00 34 1 0.10 -0.11 -0.02 -0.18 0.10 0.03 0.29 -0.16 -0.05 35 8 0.11 -0.07 0.13 0.00 -0.02 0.05 -0.05 0.08 -0.09 36 6 -0.04 0.01 -0.05 -0.09 0.01 -0.12 -0.04 0.00 -0.04 37 1 -0.09 0.03 -0.03 -0.19 -0.03 -0.12 -0.08 -0.04 -0.05 38 6 0.04 -0.03 0.00 0.08 -0.01 0.11 0.02 0.01 0.08 39 6 0.07 -0.04 -0.06 0.03 0.05 -0.03 -0.12 -0.06 0.06 40 8 -0.06 -0.06 -0.07 0.01 -0.02 0.00 0.04 0.03 0.01 41 1 0.06 0.03 0.03 0.17 0.11 0.16 0.05 0.07 0.11 42 6 0.03 0.03 0.02 0.14 0.04 0.04 0.08 0.01 0.02 43 6 0.02 0.02 0.01 0.06 -0.06 -0.02 0.03 -0.06 -0.02 44 6 -0.02 0.06 -0.01 0.02 0.15 -0.05 0.03 0.06 -0.03 45 6 0.02 -0.04 0.01 0.00 -0.11 0.05 -0.01 -0.05 0.04 46 1 -0.03 0.04 -0.02 -0.12 0.01 -0.02 -0.06 -0.03 -0.01 47 6 -0.02 0.00 -0.01 -0.03 0.09 0.02 0.00 0.07 0.03 48 1 -0.03 0.05 -0.01 -0.09 0.09 -0.02 -0.05 0.02 -0.02 49 6 -0.03 -0.02 -0.01 -0.10 -0.04 -0.11 -0.05 -0.01 -0.08 50 1 0.03 -0.03 0.01 0.02 -0.03 0.21 -0.01 0.01 0.16 51 1 0.04 -0.02 0.01 0.06 0.04 0.22 0.02 0.04 0.16 52 1 -0.04 0.01 -0.01 -0.12 -0.02 -0.09 -0.05 -0.03 -0.06 53 6 -0.04 -0.04 -0.03 -0.11 -0.08 -0.07 -0.05 -0.03 -0.03 54 6 -0.02 -0.04 0.04 -0.06 -0.10 0.11 -0.02 -0.04 0.05 55 6 0.01 0.00 -0.03 0.01 0.00 -0.07 0.00 0.00 -0.03 56 6 -0.02 -0.02 0.03 -0.05 -0.05 0.08 -0.02 -0.01 0.03 57 1 -0.01 0.01 0.05 0.00 -0.02 0.12 0.01 -0.02 0.05 58 6 0.01 0.03 -0.04 0.03 0.06 -0.09 0.01 0.03 -0.05 59 1 0.01 0.04 0.05 0.06 0.07 0.10 0.03 0.01 0.04 60 6 0.05 0.02 0.03 0.13 0.06 0.07 0.06 0.02 0.03 61 1 -0.07 0.01 -0.03 -0.16 -0.03 -0.08 -0.06 -0.02 -0.04 62 1 -0.06 0.04 -0.03 -0.10 0.04 -0.09 -0.04 0.01 -0.05 63 1 0.04 0.04 0.04 0.12 0.07 0.08 0.06 0.01 0.04 55 56 57 A A A Frequencies -- 663.8997 704.3413 711.3535 Red. masses -- 4.8725 1.8191 5.0937 Frc consts -- 1.2653 0.5317 1.5186 IR Inten -- 10.7915 67.0359 12.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 -0.04 0.00 -0.01 0.01 0.07 -0.14 0.09 2 8 0.14 0.05 -0.11 0.00 0.00 0.00 0.06 0.02 -0.05 3 6 0.06 -0.11 0.04 0.01 0.00 0.01 0.07 -0.02 0.09 4 8 0.02 -0.08 0.06 0.00 -0.01 0.00 0.02 -0.12 -0.03 5 6 -0.10 0.10 -0.03 0.01 -0.02 0.00 0.11 -0.19 0.00 6 8 -0.10 -0.07 -0.04 0.02 0.01 0.01 0.15 0.09 0.05 7 6 0.01 0.08 -0.03 -0.01 -0.01 0.00 -0.06 -0.06 -0.01 8 8 0.03 -0.02 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 9 6 0.10 0.05 0.08 -0.02 -0.01 -0.01 -0.17 -0.03 -0.09 10 8 -0.06 -0.02 0.05 0.01 0.02 0.00 0.04 0.19 0.05 11 6 -0.12 -0.08 -0.12 0.00 0.00 0.00 -0.04 -0.02 -0.05 12 6 -0.11 0.21 0.13 -0.01 0.01 0.01 -0.06 0.12 0.06 13 6 -0.09 0.07 -0.03 0.00 0.01 0.00 0.00 0.06 -0.05 14 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 15 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 16 6 0.05 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.02 0.01 17 1 0.10 -0.09 0.00 0.00 -0.02 0.02 -0.03 -0.23 0.18 18 1 0.11 -0.12 0.01 0.00 -0.02 0.01 0.02 -0.11 0.03 19 1 -0.05 0.10 0.01 0.01 -0.02 -0.01 0.06 -0.20 -0.02 20 1 0.00 0.01 -0.15 0.00 0.00 0.01 0.04 0.06 0.14 21 1 0.16 0.04 0.09 -0.01 -0.03 0.01 0.01 -0.24 0.08 22 1 0.09 0.02 0.01 -0.03 -0.02 -0.02 -0.23 -0.15 -0.31 23 1 -0.15 -0.21 -0.23 -0.01 -0.01 -0.01 -0.10 -0.13 -0.12 24 1 0.06 -0.05 -0.01 0.00 0.00 0.00 0.04 -0.02 0.02 25 1 -0.12 -0.18 -0.19 0.00 -0.01 0.00 -0.01 -0.07 -0.03 26 1 -0.12 0.27 0.19 -0.01 0.02 0.01 -0.12 0.17 0.15 27 1 -0.11 0.25 0.17 0.00 0.00 0.00 -0.04 0.01 0.03 28 1 -0.07 0.16 0.11 -0.01 0.01 0.01 -0.10 0.10 0.12 29 1 -0.03 0.06 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 -0.02 0.07 -0.02 0.00 -0.01 0.00 0.02 -0.05 0.01 31 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 32 1 0.08 -0.05 -0.03 -0.01 0.00 0.00 -0.05 0.02 0.04 33 1 0.02 -0.03 -0.02 0.00 0.00 0.00 -0.04 0.03 0.04 34 1 0.03 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.02 35 8 0.02 -0.06 0.06 -0.01 0.00 -0.01 -0.11 0.08 -0.12 36 6 0.02 0.00 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 37 1 0.05 0.02 0.04 0.00 -0.02 -0.01 0.00 -0.01 -0.01 38 6 -0.01 -0.02 -0.06 0.01 -0.01 0.00 -0.02 0.03 0.04 39 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 40 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 41 1 -0.04 -0.04 -0.07 -0.03 0.01 0.01 0.01 0.03 0.04 42 6 -0.05 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 43 6 -0.03 0.02 0.01 0.00 0.00 0.01 0.03 -0.02 -0.03 44 6 -0.01 -0.05 0.03 0.00 0.01 0.01 0.02 0.01 -0.04 45 6 0.00 0.04 -0.03 0.00 -0.01 0.00 -0.01 -0.01 0.05 46 1 0.04 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 -0.08 47 6 0.02 -0.03 -0.01 0.00 0.01 0.00 -0.02 0.01 0.04 48 1 0.03 -0.03 0.01 -0.01 0.00 0.01 0.03 0.00 -0.08 49 6 0.03 0.01 0.05 -0.01 0.00 0.00 0.01 0.00 -0.05 50 1 0.00 0.01 -0.11 0.01 0.00 -0.01 -0.01 0.00 0.08 51 1 0.00 -0.01 -0.10 0.02 0.00 -0.01 -0.02 0.01 0.07 52 1 0.04 0.00 0.04 -0.01 0.00 0.01 0.03 0.00 -0.09 53 6 0.03 0.02 0.02 -0.06 0.08 0.02 0.01 -0.02 -0.01 54 6 0.02 0.03 -0.03 0.06 -0.07 -0.02 -0.01 0.01 0.01 55 6 0.00 0.00 0.02 0.04 -0.05 -0.01 -0.01 0.01 0.00 56 6 0.01 0.02 -0.02 -0.09 0.11 0.03 0.02 -0.03 0.00 57 1 0.01 0.00 -0.03 0.31 -0.38 -0.11 -0.08 0.10 0.04 58 6 -0.01 -0.01 0.03 -0.09 0.11 0.03 0.02 -0.02 -0.01 59 1 -0.01 -0.03 -0.03 0.33 -0.40 -0.10 -0.08 0.10 0.04 60 6 -0.03 -0.02 -0.02 0.04 -0.06 -0.02 0.00 0.01 0.01 61 1 0.05 0.01 0.02 0.09 -0.10 -0.02 -0.04 0.04 0.01 62 1 0.03 -0.01 0.02 0.10 -0.13 -0.03 -0.04 0.05 0.01 63 1 -0.02 -0.03 -0.02 0.35 -0.45 -0.12 -0.09 0.12 0.04 58 59 60 A A A Frequencies -- 723.3545 773.7439 783.0167 Red. masses -- 1.8109 1.6744 1.9798 Frc consts -- 0.5583 0.5906 0.7152 IR Inten -- 78.5404 30.9146 81.2851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.01 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 5 6 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 7 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 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 -0.01 0.00 0.00 17 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 18 1 0.00 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.04 0.04 19 1 0.00 0.02 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.02 21 1 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 22 1 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.00 23 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 26 1 0.01 -0.01 -0.01 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 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 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 -0.01 0.00 -0.01 0.01 0.01 33 1 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 0.01 34 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 35 8 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.00 0.00 0.04 37 1 0.00 0.02 0.01 -0.12 0.18 0.08 -0.04 0.08 0.09 38 6 0.01 -0.01 0.00 0.00 0.02 0.01 -0.04 0.04 -0.01 39 6 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 41 1 0.04 0.00 0.00 0.16 -0.06 -0.07 -0.12 -0.03 -0.04 42 6 -0.06 0.01 0.09 -0.06 0.01 0.09 0.08 -0.01 -0.11 43 6 0.03 0.01 -0.07 0.02 0.01 -0.06 -0.01 -0.03 0.07 44 6 0.04 -0.02 -0.08 0.02 -0.02 -0.05 -0.02 0.03 0.06 45 6 -0.07 0.02 0.12 -0.01 0.02 0.00 0.03 -0.04 0.02 46 1 0.25 -0.02 -0.46 -0.05 0.01 0.09 0.04 -0.03 -0.07 47 6 -0.07 0.00 0.12 -0.01 -0.02 0.00 0.01 0.03 0.00 48 1 0.23 -0.03 -0.40 -0.02 -0.01 0.05 0.01 0.01 -0.05 49 6 0.05 0.00 -0.05 0.05 0.00 -0.06 -0.07 0.00 0.06 50 1 0.08 -0.01 -0.18 -0.20 0.03 0.32 0.27 -0.03 -0.34 51 1 0.06 -0.02 -0.16 -0.20 0.01 0.29 0.23 -0.01 -0.32 52 1 0.30 -0.04 -0.51 -0.13 0.03 0.27 0.14 -0.02 -0.32 53 6 0.00 0.01 0.00 0.08 -0.09 -0.02 0.08 -0.10 -0.03 54 6 0.00 0.00 0.00 -0.04 0.05 0.02 -0.05 0.04 0.02 55 6 0.00 0.00 0.00 -0.05 0.05 0.02 -0.05 0.07 -0.01 56 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 57 1 0.02 -0.03 -0.01 0.06 -0.10 -0.02 0.04 -0.05 -0.01 58 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 -0.03 59 1 0.02 -0.03 -0.01 0.07 -0.09 -0.01 0.05 -0.05 -0.04 60 6 0.00 0.00 0.00 -0.05 0.06 0.01 -0.04 0.07 0.03 61 1 0.02 -0.01 0.00 0.25 -0.32 -0.09 0.20 -0.30 -0.09 62 1 0.02 -0.02 0.00 0.26 -0.31 -0.07 0.20 -0.31 -0.11 63 1 0.02 -0.03 -0.01 0.20 -0.25 -0.08 0.19 -0.23 -0.04 61 62 63 A A A Frequencies -- 793.6180 827.9350 832.2654 Red. masses -- 4.6635 7.3223 6.8423 Frc consts -- 1.7305 2.9573 2.7924 IR Inten -- 47.4057 2.3220 11.4809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 -0.03 0.03 -0.16 0.16 0.01 -0.09 0.06 2 8 -0.11 -0.02 0.09 0.01 -0.21 0.25 0.00 -0.06 0.08 3 6 0.21 0.10 -0.01 0.02 0.05 0.00 0.00 0.00 -0.03 4 8 0.13 -0.17 -0.04 0.10 0.34 -0.24 0.01 0.09 -0.05 5 6 -0.02 0.00 0.02 0.00 -0.04 -0.02 0.00 0.20 0.15 6 8 -0.14 -0.05 -0.03 -0.03 -0.01 -0.09 0.03 0.02 0.29 7 6 0.04 -0.13 0.16 0.01 0.04 -0.01 0.04 -0.13 0.08 8 8 -0.02 0.03 0.00 0.03 0.05 0.07 -0.09 -0.13 -0.22 9 6 0.01 0.02 -0.02 0.02 0.01 -0.05 -0.04 -0.02 -0.02 10 8 -0.03 0.05 -0.04 -0.01 -0.08 -0.03 0.04 0.07 -0.03 11 6 -0.03 -0.03 -0.02 -0.14 -0.10 -0.15 -0.04 -0.02 -0.05 12 6 -0.02 0.05 0.04 -0.03 0.09 0.07 -0.01 0.03 0.01 13 6 -0.01 -0.04 0.05 0.05 0.02 0.00 0.03 0.02 -0.02 14 6 0.00 0.00 0.02 0.01 0.01 0.00 -0.05 -0.07 -0.03 15 6 0.00 0.02 0.00 0.01 -0.05 0.02 -0.03 0.17 -0.08 16 6 0.05 -0.02 0.00 -0.02 0.02 0.00 0.09 -0.07 -0.03 17 1 -0.13 -0.26 0.05 0.11 -0.34 0.06 0.05 -0.07 0.03 18 1 -0.14 0.38 -0.40 -0.04 -0.07 0.01 0.00 -0.10 0.09 19 1 -0.14 -0.02 -0.05 0.02 -0.05 0.03 -0.08 0.22 0.00 20 1 0.04 -0.07 0.27 0.01 0.04 0.00 0.06 -0.12 0.08 21 1 0.03 0.08 -0.06 -0.09 0.09 -0.12 0.01 -0.04 0.00 22 1 0.07 0.13 -0.07 0.05 0.07 0.09 -0.04 -0.01 -0.09 23 1 0.02 0.01 0.00 -0.19 -0.08 -0.11 -0.08 -0.05 -0.05 24 1 -0.01 0.00 -0.05 -0.30 -0.16 -0.21 -0.09 -0.06 -0.05 25 1 -0.07 -0.06 -0.09 -0.13 -0.02 -0.07 -0.01 0.01 0.01 26 1 -0.08 0.06 0.08 -0.03 0.05 0.02 -0.03 0.04 0.04 27 1 -0.02 -0.03 0.01 -0.06 0.12 0.05 0.00 -0.01 0.00 28 1 -0.08 0.06 0.10 -0.10 0.19 0.09 -0.03 0.04 0.04 29 1 -0.01 0.07 -0.05 -0.01 -0.03 0.03 0.04 0.06 -0.05 30 1 -0.02 -0.02 0.00 -0.01 -0.04 0.02 0.03 0.20 -0.09 31 1 -0.02 0.00 -0.01 0.00 -0.09 0.05 0.02 0.31 -0.15 32 1 0.10 -0.04 -0.07 -0.02 0.00 0.01 0.02 0.01 -0.02 33 1 0.08 -0.04 -0.07 -0.06 0.02 0.01 0.24 -0.07 -0.06 34 1 -0.04 0.02 -0.02 -0.03 0.01 0.00 0.13 -0.03 -0.02 35 8 -0.07 0.01 -0.02 -0.04 0.02 -0.03 0.07 -0.05 0.06 36 6 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.05 0.04 0.05 37 1 -0.01 0.01 0.01 -0.02 -0.01 -0.01 0.07 0.02 0.04 38 6 -0.02 0.01 0.01 -0.03 0.00 -0.01 0.09 0.00 0.05 39 6 0.16 0.08 -0.11 0.04 -0.03 0.00 -0.05 0.06 -0.03 40 8 -0.04 -0.03 -0.02 0.00 0.02 0.04 -0.01 -0.03 -0.12 41 1 -0.06 0.02 0.01 -0.04 -0.01 -0.02 0.11 0.06 0.08 42 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 0.00 -0.01 0.02 0.01 -0.02 0.00 -0.04 0.06 -0.01 44 6 -0.01 0.01 0.02 0.01 0.02 0.00 -0.02 -0.05 -0.01 45 6 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.05 0.07 -0.03 46 1 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.00 0.05 -0.04 47 6 0.01 0.02 0.00 0.01 0.03 0.01 -0.03 -0.08 -0.02 48 1 0.00 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.04 0.05 49 6 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.04 0.01 0.03 50 1 0.09 -0.01 -0.09 0.04 0.00 0.03 -0.10 0.00 -0.11 51 1 0.07 0.00 -0.09 0.04 0.02 0.01 -0.12 -0.05 -0.05 52 1 0.04 -0.01 -0.10 -0.01 0.00 -0.01 0.05 0.00 0.01 53 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 54 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.03 0.03 55 6 -0.01 0.01 0.00 0.00 -0.01 0.02 0.01 0.01 -0.05 56 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.05 -0.04 0.03 57 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 -0.05 0.02 58 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.07 59 1 0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.06 -0.01 60 6 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.03 61 1 0.03 -0.04 -0.01 0.02 0.04 0.02 -0.04 -0.11 -0.06 62 1 0.04 -0.06 -0.02 0.02 0.02 0.03 -0.07 -0.05 -0.08 63 1 0.03 -0.04 -0.01 -0.02 0.01 0.00 0.06 -0.02 0.01 64 65 66 A A A Frequencies -- 841.8848 853.5557 865.8270 Red. masses -- 5.2144 5.3786 1.2897 Frc consts -- 2.1775 2.3088 0.5697 IR Inten -- 7.4028 6.3988 0.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 0.01 0.16 -0.08 0.00 0.00 0.00 2 8 -0.01 -0.01 0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 4 8 0.03 -0.01 -0.01 0.10 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.03 0.05 0.01 -0.16 -0.04 0.00 0.00 0.00 6 8 0.04 0.02 0.17 0.06 0.04 0.12 0.00 0.00 0.01 7 6 -0.01 0.07 -0.07 -0.04 0.23 -0.19 0.00 0.00 -0.01 8 8 -0.04 -0.10 -0.11 -0.02 -0.09 -0.04 0.00 0.01 0.01 9 6 0.00 0.02 0.02 0.04 0.05 0.05 0.00 0.00 0.00 10 8 -0.02 -0.05 0.02 -0.06 -0.15 0.05 0.00 0.00 0.00 11 6 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 0.00 13 6 0.00 -0.02 0.02 0.00 -0.04 0.05 0.00 0.00 0.00 14 6 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 -0.01 15 6 -0.03 0.10 -0.05 -0.03 0.07 -0.04 0.00 0.00 0.00 16 6 0.04 -0.03 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 17 1 0.00 0.01 -0.04 0.01 -0.02 -0.12 0.01 0.00 -0.01 18 1 -0.01 0.08 -0.08 -0.02 0.26 -0.28 0.00 0.01 -0.01 19 1 -0.04 -0.01 0.10 -0.04 -0.23 0.13 0.00 0.00 0.00 20 1 0.05 0.07 -0.13 0.07 0.25 -0.24 0.00 0.00 -0.01 21 1 0.11 0.00 0.04 0.19 0.07 0.06 -0.01 0.00 0.00 22 1 -0.05 -0.09 -0.04 -0.05 -0.14 0.00 0.01 0.01 0.01 23 1 0.02 0.02 0.01 0.02 0.03 0.02 -0.01 0.00 0.00 24 1 -0.01 0.00 -0.02 -0.05 -0.01 -0.07 0.00 0.00 0.00 25 1 -0.03 -0.01 -0.03 -0.07 -0.03 -0.07 0.00 0.00 0.00 26 1 0.01 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 0.01 27 1 -0.01 0.03 0.01 -0.03 0.03 0.01 0.00 -0.01 0.00 28 1 -0.01 0.02 0.00 -0.05 0.07 0.04 0.00 0.00 0.00 29 1 0.02 0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 30 1 0.04 0.12 -0.05 0.04 0.10 -0.04 0.00 0.01 0.00 31 1 0.01 0.21 -0.10 0.02 0.16 -0.07 0.00 0.00 0.00 32 1 0.01 0.00 0.00 -0.04 0.02 0.02 -0.02 0.01 0.01 33 1 0.12 -0.04 -0.03 0.07 -0.01 0.01 0.01 0.00 0.01 34 1 0.06 0.00 -0.01 0.05 -0.01 0.00 0.02 0.00 0.00 35 8 -0.01 0.01 0.00 -0.08 0.06 -0.08 0.00 0.00 0.00 36 6 -0.12 -0.07 -0.11 0.08 0.02 0.07 0.00 0.01 0.02 37 1 -0.15 -0.05 -0.11 0.07 0.04 0.09 0.06 -0.02 0.00 38 6 -0.18 -0.03 -0.12 0.08 0.04 0.07 0.01 0.00 -0.01 39 6 0.01 -0.05 0.00 0.02 -0.10 0.03 0.00 0.00 0.00 40 8 0.00 0.01 0.01 0.02 0.05 0.11 0.00 0.00 0.00 41 1 -0.18 -0.11 -0.17 0.09 0.02 0.06 -0.02 0.00 0.00 42 6 -0.03 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 0.01 43 6 0.06 -0.10 0.02 -0.03 0.04 0.00 0.00 0.00 0.00 44 6 0.04 0.11 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 45 6 0.10 -0.13 0.06 -0.04 0.06 -0.02 0.00 0.00 0.00 46 1 0.00 -0.09 0.05 0.01 0.03 -0.02 0.02 0.00 -0.02 47 6 0.06 0.15 0.03 -0.03 -0.07 -0.02 0.00 0.00 0.00 48 1 0.05 0.08 -0.08 -0.03 -0.04 0.06 0.00 0.00 0.00 49 6 -0.07 -0.01 -0.06 0.03 0.01 0.03 0.00 0.00 -0.01 50 1 0.19 -0.01 0.21 -0.06 0.00 -0.12 0.00 0.00 0.01 51 1 0.21 0.09 0.12 -0.09 -0.04 -0.06 -0.02 0.00 0.03 52 1 -0.10 0.00 0.00 0.06 0.01 -0.03 -0.01 0.00 0.03 53 6 -0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 0.00 0.00 54 6 0.07 0.06 -0.05 -0.03 -0.04 0.03 0.04 -0.06 -0.02 55 6 -0.02 -0.02 0.11 0.01 0.01 -0.07 -0.06 0.08 0.00 56 6 0.12 0.09 -0.06 -0.07 -0.05 0.03 0.03 -0.06 -0.01 57 1 -0.01 0.11 -0.04 0.02 -0.08 0.02 -0.31 0.37 0.11 58 6 0.01 -0.03 0.16 -0.01 0.01 -0.09 -0.04 0.05 -0.01 59 1 0.02 -0.10 0.05 -0.02 0.06 -0.04 0.33 -0.40 -0.11 60 6 -0.06 -0.03 -0.05 0.03 0.01 0.02 0.01 0.00 0.01 61 1 0.14 0.18 0.11 -0.09 -0.08 -0.06 -0.31 0.36 0.10 62 1 0.18 0.05 0.17 -0.13 0.01 -0.09 0.25 -0.35 -0.11 63 1 -0.07 -0.01 -0.04 0.01 0.03 0.03 -0.02 0.04 0.02 67 68 69 A A A Frequencies -- 881.2315 882.4518 884.0994 Red. masses -- 2.5853 1.2888 2.5084 Frc consts -- 1.1829 0.5913 1.1552 IR Inten -- 99.4244 0.3017 27.8421 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.09 0.00 0.00 0.00 0.01 0.00 0.04 2 8 -0.01 -0.08 0.16 0.00 0.00 -0.01 0.00 0.03 -0.06 3 6 -0.06 -0.01 -0.03 0.00 0.00 0.00 0.04 0.03 0.04 4 8 -0.03 -0.10 0.05 0.00 0.00 0.00 0.01 0.00 -0.02 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.04 6 8 0.03 0.00 0.03 0.00 0.00 0.01 0.00 -0.02 0.12 7 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.06 8 8 0.01 0.05 0.05 0.01 0.01 0.01 0.06 0.12 0.09 9 6 0.02 -0.03 0.02 0.00 0.00 -0.01 0.03 -0.04 -0.08 10 8 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.00 0.01 11 6 -0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 12 6 0.03 0.06 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.02 13 6 0.06 0.10 -0.10 0.00 0.00 0.00 -0.02 -0.03 0.03 14 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.06 -0.06 -0.15 15 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.04 -0.04 16 6 -0.02 0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.03 -0.07 17 1 0.25 0.11 -0.33 -0.01 -0.01 0.01 -0.11 -0.14 0.15 18 1 0.04 0.08 -0.11 0.00 0.00 -0.01 -0.03 0.06 -0.07 19 1 -0.01 0.00 -0.03 -0.01 0.00 0.00 -0.09 -0.01 0.03 20 1 -0.05 -0.04 -0.05 0.00 0.00 0.00 -0.02 -0.03 -0.06 21 1 -0.11 -0.07 0.04 -0.03 -0.01 -0.01 -0.32 -0.06 -0.10 22 1 0.05 0.04 0.07 0.01 0.02 0.01 0.14 0.18 0.15 23 1 -0.20 -0.15 -0.13 0.01 0.00 0.00 0.07 0.05 0.04 24 1 -0.07 -0.08 0.02 0.00 0.00 0.00 0.03 0.03 0.00 25 1 0.12 0.05 0.14 0.00 0.00 -0.01 -0.04 -0.02 -0.05 26 1 -0.22 0.23 0.27 0.01 -0.01 -0.01 0.06 -0.07 -0.08 27 1 0.15 -0.41 -0.16 0.00 0.01 0.00 -0.05 0.12 0.04 28 1 -0.09 -0.05 0.18 0.00 0.00 0.00 0.02 0.02 -0.04 29 1 0.01 -0.06 0.05 0.00 -0.02 0.01 0.02 -0.19 0.14 30 1 0.00 0.06 -0.01 0.00 0.02 0.00 0.01 0.22 -0.06 31 1 0.01 -0.03 0.04 0.00 -0.01 0.01 0.04 -0.02 0.09 32 1 -0.12 0.06 0.07 -0.03 0.02 0.02 -0.35 0.19 0.19 33 1 0.00 0.03 0.07 0.00 0.01 0.02 0.09 0.06 0.16 34 1 0.15 -0.04 0.00 0.04 -0.01 0.00 0.40 -0.10 -0.01 35 8 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.02 0.00 -0.04 37 1 -0.02 -0.01 -0.02 0.08 -0.02 0.00 -0.07 -0.01 -0.04 38 6 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.03 39 6 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 40 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 41 1 0.01 0.00 0.00 -0.06 0.01 -0.02 0.04 0.04 0.06 42 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 -0.01 43 6 0.00 0.00 0.00 -0.03 -0.01 0.07 0.00 0.01 -0.01 44 6 0.00 0.00 0.00 0.03 0.01 -0.05 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 -0.02 -0.01 0.07 -0.01 0.02 -0.01 46 1 0.00 0.00 -0.01 0.27 -0.04 -0.47 -0.05 0.02 0.08 47 6 0.00 0.00 0.00 0.05 0.01 -0.07 -0.01 -0.01 0.01 48 1 -0.01 0.00 0.01 -0.19 0.02 0.34 -0.01 -0.01 -0.02 49 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 50 1 0.00 0.00 -0.01 0.23 -0.03 -0.35 -0.04 0.00 0.00 51 1 0.00 0.00 0.01 -0.25 0.05 0.50 0.03 -0.02 -0.09 52 1 0.00 0.00 0.00 -0.07 0.01 0.11 0.04 -0.01 -0.05 53 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 54 6 0.00 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 0.00 -0.01 0.00 -0.01 0.02 56 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 57 1 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 58 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 0.03 59 1 -0.02 0.02 0.02 -0.02 0.03 -0.01 -0.02 0.01 0.04 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 1 0.04 -0.02 0.00 0.01 -0.03 -0.01 0.04 -0.01 0.00 62 1 0.00 0.03 0.02 -0.03 0.01 -0.01 0.02 0.02 0.03 63 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.02 70 71 72 A A A Frequencies -- 889.5496 902.2071 915.2421 Red. masses -- 2.9236 3.2082 2.8283 Frc consts -- 1.3631 1.5386 1.3959 IR Inten -- 2.3049 62.1349 43.5455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.06 -0.06 -0.09 0.02 -0.09 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.04 -0.06 -0.08 4 8 0.01 -0.01 0.00 0.08 -0.02 -0.03 0.15 -0.01 -0.07 5 6 -0.01 0.02 0.02 -0.01 0.10 0.16 -0.03 0.00 -0.07 6 8 0.00 -0.01 0.02 -0.04 -0.02 -0.03 0.06 0.01 0.00 7 6 0.01 -0.01 -0.01 -0.01 0.06 0.06 -0.01 -0.08 -0.02 8 8 0.02 0.03 0.01 0.18 -0.01 -0.09 -0.07 0.03 0.04 9 6 0.00 -0.02 -0.01 -0.16 -0.02 0.01 0.06 -0.02 0.09 10 8 0.00 0.01 0.00 0.03 0.02 0.04 0.00 0.13 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.06 -0.06 -0.02 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.00 0.06 13 6 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 -0.06 0.10 14 6 -0.01 -0.01 -0.04 0.01 0.03 -0.09 0.01 0.01 0.02 15 6 0.00 -0.02 -0.01 0.00 -0.10 0.02 0.02 0.01 0.00 16 6 -0.01 -0.01 -0.02 -0.03 0.07 -0.01 0.00 -0.01 -0.01 17 1 -0.01 0.00 0.00 0.03 0.16 -0.10 0.04 0.49 -0.15 18 1 0.00 0.01 -0.01 0.03 0.02 0.00 0.06 -0.20 0.32 19 1 -0.01 0.02 0.03 0.11 0.09 0.33 -0.02 0.04 -0.19 20 1 -0.01 -0.02 -0.02 0.13 0.07 -0.01 -0.16 -0.17 -0.07 21 1 -0.08 -0.04 -0.01 0.10 -0.13 0.12 -0.04 -0.10 0.14 22 1 0.02 0.03 0.03 -0.26 -0.23 -0.18 0.11 0.08 0.06 23 1 0.00 0.00 0.00 0.02 0.02 0.01 0.07 0.05 0.03 24 1 0.00 0.00 0.00 -0.04 -0.01 -0.05 -0.06 -0.01 -0.11 25 1 -0.01 0.00 -0.01 -0.06 -0.03 -0.07 -0.16 -0.09 -0.18 26 1 0.00 -0.01 0.00 0.01 -0.07 -0.05 0.05 -0.20 -0.17 27 1 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.09 0.09 -0.02 28 1 -0.01 0.01 0.00 -0.06 0.09 0.04 -0.13 0.24 0.07 29 1 0.00 -0.05 0.04 0.02 -0.17 0.09 -0.01 0.06 -0.03 30 1 0.00 0.05 -0.01 0.02 -0.02 0.02 -0.02 -0.01 0.00 31 1 0.01 -0.02 0.03 0.02 -0.10 0.08 -0.01 -0.04 0.01 32 1 -0.08 0.04 0.04 0.10 -0.12 0.01 -0.08 0.05 0.04 33 1 0.01 0.01 0.04 -0.37 0.07 0.08 0.07 0.00 0.02 34 1 0.09 -0.02 0.00 0.00 -0.13 -0.01 0.07 0.01 0.00 35 8 0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 -0.01 0.00 36 6 0.10 -0.01 0.17 -0.05 0.04 0.02 -0.01 0.01 0.00 37 1 0.36 0.05 0.17 0.13 -0.15 -0.11 0.02 -0.04 -0.03 38 6 -0.10 0.05 -0.16 0.03 -0.04 0.00 0.00 -0.01 0.00 39 6 -0.01 -0.01 0.00 -0.05 -0.09 0.03 -0.06 0.00 0.04 40 8 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.01 0.01 41 1 -0.22 -0.16 -0.26 -0.12 0.19 0.16 0.00 0.02 0.02 42 6 -0.08 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.04 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.01 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.08 -0.08 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 46 1 0.03 -0.08 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 47 6 0.01 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.16 0.00 -0.27 0.01 0.00 -0.03 0.00 0.00 0.00 49 6 -0.02 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.02 0.37 -0.04 0.00 0.02 -0.01 0.00 0.00 51 1 0.12 0.04 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 -0.15 0.05 0.17 -0.01 -0.01 0.03 0.00 0.00 0.00 53 6 0.01 0.04 0.05 0.01 -0.03 -0.01 0.00 -0.01 -0.01 54 6 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 55 6 0.02 0.03 -0.10 0.01 -0.01 0.00 0.00 0.00 0.00 56 6 -0.08 -0.06 0.04 0.01 0.01 0.00 0.01 0.00 0.00 57 1 0.08 -0.13 -0.02 -0.05 0.07 0.02 0.00 0.01 0.00 58 6 -0.01 0.01 -0.13 0.00 0.00 0.01 0.00 0.00 0.01 59 1 -0.03 0.06 -0.15 -0.03 0.06 0.04 0.00 0.00 0.01 60 6 0.05 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 61 1 -0.09 -0.11 -0.05 0.04 -0.03 -0.01 0.01 0.00 0.00 62 1 -0.24 0.05 -0.12 0.04 -0.05 -0.01 0.01 0.00 0.01 63 1 -0.04 0.08 0.08 0.06 -0.09 -0.02 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 916.8534 938.7986 941.2242 Red. masses -- 1.6185 1.4983 1.4892 Frc consts -- 0.8016 0.7780 0.7773 IR Inten -- 62.7273 5.2662 7.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 4 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 5 6 0.00 -0.03 -0.03 0.02 0.02 0.04 0.00 -0.01 0.00 6 8 0.01 0.01 0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 8 8 -0.04 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 0.00 9 6 0.03 0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.01 -0.02 10 8 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.03 0.00 11 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.11 0.02 -0.02 12 6 0.00 0.00 0.00 0.02 0.00 0.00 0.12 -0.04 0.01 13 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.03 0.06 0.05 14 6 0.00 0.00 0.02 0.04 -0.08 0.02 -0.01 0.01 0.00 15 6 0.00 0.01 0.00 0.07 0.06 -0.07 -0.01 0.00 0.01 16 6 0.01 0.00 0.00 -0.09 -0.05 0.07 0.02 0.00 0.00 17 1 -0.01 -0.07 0.03 0.00 0.01 -0.01 -0.04 -0.08 0.06 18 1 -0.01 0.03 -0.04 0.00 0.00 0.00 -0.03 0.04 -0.04 19 1 -0.03 -0.03 -0.08 0.07 0.02 0.10 0.00 -0.01 -0.01 20 1 -0.01 0.00 0.01 0.02 0.01 -0.02 0.02 0.03 0.02 21 1 -0.01 0.04 -0.04 -0.06 -0.04 0.00 0.00 0.03 -0.04 22 1 0.05 0.05 0.03 -0.02 -0.01 0.00 0.00 0.01 0.00 23 1 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.10 -0.24 -0.28 24 1 0.01 0.00 0.01 0.04 0.01 0.02 0.29 0.11 0.20 25 1 0.01 0.01 0.02 -0.01 -0.03 -0.03 -0.10 -0.27 -0.21 26 1 0.00 0.02 0.01 -0.01 -0.04 -0.03 -0.01 -0.34 -0.24 27 1 0.01 0.00 0.01 0.00 -0.04 -0.04 0.00 -0.27 -0.28 28 1 0.02 -0.03 -0.01 -0.04 0.04 0.03 -0.24 0.32 0.18 29 1 0.00 0.01 -0.01 -0.15 0.35 -0.04 0.02 -0.05 0.00 30 1 0.01 -0.02 0.00 -0.18 0.29 -0.09 0.03 -0.04 0.01 31 1 0.00 0.03 -0.02 -0.07 -0.33 0.18 0.01 0.06 -0.03 32 1 0.01 0.01 -0.01 -0.24 0.24 -0.05 0.05 -0.04 0.00 33 1 0.03 -0.01 -0.01 0.38 -0.09 -0.17 -0.04 0.01 0.01 34 1 0.00 0.01 0.00 -0.31 0.32 0.04 0.02 -0.03 0.00 35 8 0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 36 6 -0.10 0.09 0.07 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.43 -0.42 -0.27 0.04 -0.05 -0.03 0.00 0.01 0.00 38 6 0.05 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.03 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 40 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 41 1 -0.24 0.32 0.25 0.01 0.02 0.01 0.00 -0.01 -0.01 42 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.05 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.08 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.08 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.06 -0.02 0.12 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.12 0.17 0.04 -0.02 0.03 0.01 0.00 0.00 0.00 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.12 0.17 0.06 -0.02 0.03 0.01 0.00 0.00 0.00 60 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.11 -0.10 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.04 -0.07 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 63 1 0.15 -0.22 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 960.5042 961.7856 970.4798 Red. masses -- 1.4660 2.5615 1.4467 Frc consts -- 0.7969 1.3960 0.8028 IR Inten -- 3.2895 92.3488 6.8212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 -0.05 -0.08 -0.13 0.00 0.00 0.00 6 8 0.00 0.00 0.01 0.03 0.00 0.06 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.08 0.09 0.05 0.00 0.00 0.00 10 8 0.00 -0.01 0.00 0.01 -0.06 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 15 6 0.01 0.00 0.00 0.05 -0.02 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.06 0.01 -0.02 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 -0.03 -0.11 0.04 0.00 0.00 0.00 18 1 0.00 0.01 -0.02 -0.03 0.10 -0.12 0.00 0.00 0.00 19 1 -0.02 -0.01 -0.04 -0.16 -0.03 -0.41 0.00 0.00 0.01 20 1 0.01 0.01 0.01 0.08 0.06 0.13 0.00 0.00 0.00 21 1 0.05 0.02 0.00 0.43 0.17 0.04 -0.01 0.00 0.00 22 1 -0.02 -0.02 -0.03 -0.20 -0.18 -0.25 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 -0.07 -0.04 -0.05 0.01 0.01 0.01 25 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 0.02 -0.03 -0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.03 0.05 0.01 0.00 -0.01 0.00 28 1 0.00 0.00 0.00 -0.02 0.06 0.01 0.00 -0.01 0.00 29 1 -0.01 0.03 0.00 -0.07 0.13 -0.01 0.00 0.01 -0.01 30 1 -0.02 0.02 -0.01 -0.09 0.09 -0.02 0.00 -0.01 0.00 31 1 -0.01 -0.03 0.02 -0.03 -0.23 0.12 0.00 0.00 0.00 32 1 -0.02 0.02 0.00 -0.18 0.08 0.09 0.00 0.00 0.00 33 1 0.01 0.00 0.00 -0.07 0.06 0.09 0.00 0.00 0.01 34 1 -0.01 0.02 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 35 8 0.01 0.00 -0.01 0.06 -0.04 0.05 0.00 0.00 0.00 36 6 -0.05 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 37 1 0.04 -0.07 -0.05 0.00 0.00 0.00 0.21 -0.13 -0.08 38 6 0.03 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.04 39 6 -0.01 0.01 0.00 -0.13 0.15 0.03 0.01 0.00 0.00 40 8 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 41 1 -0.12 0.19 0.15 0.06 -0.13 -0.10 -0.02 0.04 0.00 42 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 0.06 43 6 -0.01 0.01 0.02 0.00 0.00 -0.01 0.06 -0.01 -0.09 44 6 -0.01 0.01 0.02 0.01 0.00 -0.01 0.04 0.00 -0.06 45 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.03 46 1 0.07 0.00 -0.13 -0.02 0.00 0.04 -0.26 0.02 0.52 47 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.01 -0.02 48 1 0.06 0.00 -0.10 -0.03 -0.01 0.03 -0.22 0.02 0.38 49 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.05 0.00 0.08 50 1 -0.05 0.00 0.05 0.01 0.00 0.00 0.09 -0.02 -0.15 51 1 0.02 -0.01 -0.03 0.01 0.00 0.00 -0.06 0.02 0.15 52 1 -0.06 0.00 0.12 0.01 0.00 -0.03 0.24 -0.05 -0.45 53 6 0.04 -0.06 -0.02 -0.01 0.01 0.00 0.02 -0.02 0.00 54 6 -0.06 0.08 0.02 0.01 -0.01 -0.01 -0.01 0.02 0.00 55 6 -0.06 0.07 0.03 0.00 -0.01 0.00 -0.01 0.02 0.00 56 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.33 -0.40 -0.12 -0.04 0.06 0.01 0.07 -0.08 -0.03 58 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 59 1 0.33 -0.39 -0.07 -0.04 0.04 0.01 0.07 -0.08 -0.03 60 6 0.05 -0.06 -0.02 0.00 0.01 0.00 0.01 -0.01 0.00 61 1 0.00 0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 62 1 -0.09 0.13 0.04 0.01 -0.01 0.00 -0.04 0.03 -0.01 63 1 -0.29 0.36 0.10 0.04 -0.04 -0.01 -0.06 0.07 0.03 79 80 81 A A A Frequencies -- 982.3661 996.3966 1006.3469 Red. masses -- 2.8684 2.0462 2.1971 Frc consts -- 1.6309 1.1969 1.3110 IR Inten -- 146.7627 12.5096 138.1652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.06 -0.05 -0.01 -0.01 0.07 -0.01 -0.03 2 8 -0.02 0.01 0.07 0.00 0.01 -0.01 -0.01 0.00 0.04 3 6 0.07 -0.05 -0.08 -0.01 -0.01 -0.03 -0.01 0.00 0.03 4 8 -0.03 0.05 0.01 -0.02 0.00 0.01 0.13 0.01 -0.05 5 6 0.02 -0.01 -0.08 0.08 -0.04 -0.04 -0.01 -0.01 0.00 6 8 -0.05 -0.02 0.09 -0.05 0.00 -0.03 0.03 0.01 -0.04 7 6 -0.03 0.00 0.03 0.02 0.03 0.01 0.02 0.00 0.00 8 8 0.07 0.02 0.00 0.09 0.07 0.02 0.01 0.03 0.01 9 6 -0.04 0.02 0.11 -0.06 0.00 0.01 -0.01 0.00 -0.02 10 8 0.01 0.02 -0.02 0.01 -0.01 0.03 0.00 0.00 0.01 11 6 -0.03 0.06 0.05 0.02 -0.04 -0.03 -0.05 0.06 0.08 12 6 0.00 -0.05 -0.06 0.01 0.02 0.03 -0.04 -0.05 -0.07 13 6 -0.08 0.04 -0.01 0.05 -0.01 0.00 -0.13 0.02 0.01 14 6 0.00 -0.01 -0.05 -0.09 -0.07 0.04 -0.03 -0.02 0.03 15 6 0.01 0.00 0.00 -0.11 0.03 -0.01 -0.05 -0.01 -0.03 16 6 -0.03 -0.01 -0.04 0.03 -0.07 0.03 0.02 -0.01 0.04 17 1 0.09 0.23 -0.11 -0.01 0.14 -0.03 0.08 -0.07 -0.05 18 1 0.06 -0.27 0.29 -0.01 -0.09 0.13 0.07 0.03 -0.11 19 1 -0.17 -0.08 -0.08 0.06 -0.02 -0.10 0.07 0.04 -0.06 20 1 -0.03 -0.03 -0.02 0.13 0.12 0.08 0.03 0.03 0.03 21 1 0.27 0.02 0.15 0.05 -0.05 0.06 -0.04 -0.03 0.00 22 1 -0.13 -0.17 -0.10 -0.10 -0.10 -0.05 0.01 0.03 -0.01 23 1 0.01 -0.10 -0.13 0.00 0.06 0.07 0.08 -0.08 -0.12 24 1 0.30 0.15 0.21 -0.17 -0.08 -0.13 0.40 0.21 0.26 25 1 -0.04 -0.16 -0.12 0.01 0.08 0.05 -0.10 -0.22 -0.20 26 1 0.01 0.05 0.04 -0.01 -0.04 -0.03 0.00 0.13 0.10 27 1 0.06 -0.05 0.01 -0.02 0.00 -0.03 0.07 -0.01 0.08 28 1 0.13 -0.22 -0.11 -0.08 0.12 0.07 0.20 -0.33 -0.15 29 1 -0.01 0.03 -0.02 0.11 -0.34 0.11 0.05 -0.22 0.12 30 1 -0.02 0.00 -0.01 0.16 0.04 -0.01 0.07 0.15 -0.04 31 1 -0.01 -0.06 0.01 0.08 0.47 -0.17 0.06 0.18 0.00 32 1 -0.17 0.08 0.09 -0.01 0.06 -0.07 0.11 -0.03 -0.09 33 1 0.01 0.03 0.08 0.35 -0.12 -0.15 0.09 -0.06 -0.11 34 1 0.18 -0.04 -0.01 -0.12 0.12 0.01 -0.18 0.08 0.01 35 8 -0.05 0.01 -0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 36 6 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.03 -0.02 -0.01 0.10 -0.11 -0.07 0.03 -0.04 -0.03 38 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 39 6 0.20 0.01 -0.08 0.01 0.08 -0.02 -0.11 0.02 0.05 40 8 -0.01 0.02 0.07 0.00 -0.01 0.00 0.01 -0.01 -0.04 41 1 -0.04 0.05 0.04 0.10 -0.11 -0.08 0.07 -0.09 -0.07 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 0.01 0.00 0.00 0.01 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.03 49 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.02 0.00 0.00 -0.02 0.01 0.00 -0.03 51 1 0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 52 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 53 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 55 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 56 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 -0.03 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 -0.01 58 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 59 1 -0.02 0.03 0.00 0.02 -0.03 0.00 0.00 -0.03 0.01 60 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 61 1 0.00 0.00 0.00 0.03 -0.03 -0.01 0.01 -0.01 -0.01 62 1 -0.01 0.00 0.00 -0.02 0.04 0.01 0.00 0.01 0.01 63 1 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 0.02 0.01 82 83 84 A A A Frequencies -- 1009.1972 1012.5819 1013.2084 Red. masses -- 1.4085 1.3966 1.4137 Frc consts -- 0.8452 0.8437 0.8551 IR Inten -- 0.2930 18.5537 13.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 4 8 0.00 0.00 0.00 -0.02 0.03 0.02 -0.02 -0.01 0.00 5 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 6 8 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 0.04 7 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 8 8 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.02 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 -0.02 -0.08 0.07 0.02 0.04 -0.05 12 6 0.00 0.00 0.00 0.03 0.07 -0.05 -0.01 -0.03 0.04 13 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.02 0.01 -0.02 15 6 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.02 -0.05 -0.10 16 6 0.00 0.00 -0.01 0.01 0.04 0.03 0.03 0.05 0.06 17 1 0.00 -0.01 0.00 -0.04 0.02 0.05 0.01 0.03 -0.02 18 1 0.00 0.01 -0.01 0.01 -0.04 0.04 -0.02 -0.02 0.04 19 1 0.00 0.01 0.02 -0.03 -0.02 -0.01 -0.05 -0.03 -0.04 20 1 -0.01 -0.01 -0.01 -0.03 0.01 0.02 -0.06 -0.01 0.02 21 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.03 0.02 0.01 0.03 23 1 -0.01 -0.01 -0.01 0.34 0.27 0.22 -0.20 -0.13 -0.10 24 1 0.00 0.00 0.01 -0.03 0.09 -0.20 -0.05 -0.08 0.07 25 1 0.01 0.00 0.01 -0.28 -0.07 -0.31 0.17 0.07 0.20 26 1 0.01 -0.01 -0.01 -0.19 0.18 0.21 0.11 -0.12 -0.13 27 1 -0.01 0.02 0.01 0.14 -0.33 -0.13 -0.09 0.18 0.06 28 1 0.00 0.00 -0.01 -0.09 -0.03 0.16 0.02 0.07 -0.07 29 1 -0.01 0.05 -0.04 -0.01 -0.10 0.13 0.00 -0.25 0.26 30 1 -0.01 -0.06 0.02 -0.01 0.25 -0.07 0.00 0.47 -0.13 31 1 -0.02 -0.02 -0.02 0.04 -0.08 0.14 0.08 -0.08 0.24 32 1 -0.03 0.01 0.02 0.15 -0.09 -0.07 0.28 -0.15 -0.14 33 1 -0.01 0.01 0.02 -0.13 0.00 -0.04 -0.17 -0.02 -0.10 34 1 0.04 -0.02 0.00 -0.14 0.00 0.01 -0.29 0.03 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 -0.01 0.00 37 1 0.00 -0.02 -0.02 -0.02 0.02 0.01 -0.04 0.05 0.03 38 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 39 6 0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.02 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 41 1 0.04 -0.07 -0.05 -0.02 0.02 0.01 -0.05 0.06 0.04 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 0.00 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 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 52 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.05 -0.06 -0.05 0.00 -0.01 0.00 0.01 -0.01 0.00 55 6 -0.07 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.00 56 6 -0.06 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.28 0.38 0.07 -0.03 0.03 0.01 -0.03 0.03 0.01 58 6 0.06 -0.07 -0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 59 1 0.24 -0.34 -0.05 0.02 -0.02 0.00 0.02 -0.02 -0.01 60 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 61 1 0.29 -0.37 -0.10 0.02 -0.03 -0.01 0.02 -0.03 -0.01 62 1 -0.32 0.43 0.10 -0.03 0.04 0.01 -0.03 0.04 0.01 63 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 85 86 87 A A A Frequencies -- 1019.3820 1020.5256 1023.5960 Red. masses -- 1.8628 2.9758 2.5888 Frc consts -- 1.1405 1.8260 1.5981 IR Inten -- 3.5578 20.4880 5.9542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 6 8 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 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 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 15 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 16 6 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.00 19 1 0.01 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.03 20 1 0.01 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.01 0.00 22 1 0.00 0.00 -0.01 -0.02 -0.01 -0.03 0.01 0.01 0.02 23 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 -0.01 24 1 0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.00 0.01 25 1 0.00 -0.01 -0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 28 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 29 1 0.01 -0.03 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.01 30 1 0.02 0.01 0.00 0.03 -0.04 0.01 -0.01 0.03 -0.01 31 1 0.01 0.04 -0.01 0.01 0.09 -0.05 0.00 -0.04 0.03 32 1 0.00 0.01 -0.01 -0.05 0.05 0.00 0.03 -0.03 0.00 33 1 0.03 -0.01 -0.02 0.10 -0.02 -0.02 -0.05 0.01 0.01 34 1 -0.03 0.02 0.00 0.01 0.04 0.00 0.00 -0.02 0.00 35 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 36 6 0.01 -0.01 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.00 37 1 -0.04 0.07 0.05 -0.20 0.26 0.17 0.14 -0.14 -0.10 38 6 0.00 -0.01 -0.01 0.02 -0.03 -0.03 -0.01 0.01 0.02 39 6 -0.01 0.00 0.00 -0.02 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 -0.06 0.08 0.05 -0.24 0.34 0.23 0.18 -0.21 -0.15 42 6 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 43 6 -0.08 -0.11 0.04 0.01 -0.01 -0.03 0.03 0.18 0.07 44 6 -0.02 0.10 -0.11 -0.02 0.02 0.02 0.11 -0.16 0.02 45 6 0.05 0.00 -0.09 -0.01 0.00 0.04 0.05 -0.04 -0.07 46 1 0.15 -0.15 -0.35 -0.10 0.00 0.17 0.20 0.19 -0.33 47 6 -0.02 0.00 0.03 0.01 0.01 -0.02 0.00 0.03 0.02 48 1 -0.28 0.12 0.32 0.09 0.02 -0.15 -0.07 -0.17 0.31 49 6 0.08 0.02 0.11 0.02 0.00 -0.01 -0.17 -0.02 -0.04 50 1 -0.28 0.05 0.52 0.11 -0.02 -0.18 -0.24 -0.01 0.41 51 1 0.08 -0.02 -0.13 -0.06 0.02 0.11 0.03 0.03 -0.10 52 1 0.29 -0.02 -0.26 -0.03 0.01 0.08 -0.02 -0.04 -0.33 53 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 54 6 0.00 -0.01 0.02 0.02 -0.08 0.22 0.00 -0.03 0.08 55 6 0.01 0.02 -0.01 0.13 0.17 -0.11 0.05 0.05 -0.04 56 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 0.03 -0.01 57 1 -0.02 0.01 0.03 -0.13 -0.01 0.25 -0.03 -0.02 0.09 58 6 0.00 -0.01 0.00 0.02 -0.04 0.03 0.00 0.00 0.03 59 1 0.03 0.01 -0.02 0.21 0.06 -0.20 0.05 0.02 -0.09 60 6 -0.02 -0.01 -0.01 -0.17 -0.08 -0.11 -0.04 -0.04 -0.05 61 1 0.00 0.00 0.00 0.04 -0.02 -0.05 0.05 -0.05 -0.06 62 1 -0.03 0.02 0.00 -0.16 0.13 0.06 0.01 -0.04 0.02 63 1 0.00 -0.03 -0.01 -0.10 -0.18 -0.13 -0.10 0.05 -0.03 88 89 90 A A A Frequencies -- 1027.0093 1031.5867 1037.9592 Red. masses -- 1.5000 1.2961 1.3181 Frc consts -- 0.9322 0.8126 0.8367 IR Inten -- 45.5967 10.6700 10.5295 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 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 8 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 7 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.02 0.00 0.00 -0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.01 0.00 -0.02 0.00 -0.01 0.01 20 1 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 21 1 0.03 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 22 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 -0.01 0.00 0.00 -0.01 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 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.01 30 1 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 31 1 0.01 0.06 -0.04 0.00 0.03 -0.02 -0.01 -0.03 0.01 32 1 -0.04 0.04 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 33 1 0.08 -0.02 -0.02 0.04 -0.01 -0.01 -0.03 0.01 0.01 34 1 0.00 0.03 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 35 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.03 -0.04 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 37 1 -0.28 0.30 0.22 -0.14 0.16 0.11 0.07 -0.10 -0.07 38 6 0.02 -0.03 -0.03 0.01 -0.01 -0.02 -0.01 0.01 0.02 39 6 0.00 0.00 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 -0.31 0.44 0.30 -0.15 0.22 0.15 0.10 -0.16 -0.11 42 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 43 6 0.02 0.06 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 44 6 0.03 -0.05 0.03 0.00 -0.01 0.02 -0.05 0.03 0.07 45 6 0.03 -0.02 -0.02 0.01 -0.01 0.00 0.01 0.02 -0.03 46 1 0.01 0.08 -0.05 -0.01 0.01 0.00 0.04 -0.03 -0.05 47 6 0.02 0.02 -0.02 0.01 0.01 -0.02 0.04 -0.03 -0.09 48 1 0.06 -0.05 0.00 0.06 -0.01 -0.07 0.29 0.02 -0.48 49 6 -0.07 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.06 50 1 -0.07 -0.01 0.15 -0.02 0.00 0.05 -0.09 0.05 0.20 51 1 -0.09 0.04 0.12 -0.07 0.02 0.11 -0.28 0.01 0.52 52 1 0.04 -0.02 -0.21 0.04 0.00 -0.09 0.20 -0.02 -0.35 53 6 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 54 6 0.00 0.02 -0.07 0.02 -0.02 -0.03 0.00 0.00 0.01 55 6 -0.04 -0.03 0.03 0.01 -0.03 0.00 0.00 0.00 0.00 56 6 0.01 -0.04 0.01 -0.05 0.06 0.02 0.01 0.00 -0.01 57 1 0.05 -0.02 -0.09 -0.15 0.19 0.03 0.02 -0.03 0.00 58 6 0.02 -0.02 -0.04 -0.04 0.05 0.00 0.00 -0.01 0.01 59 1 0.02 -0.05 0.09 -0.10 0.13 0.06 0.01 -0.02 -0.03 60 6 0.00 0.06 0.05 0.06 -0.07 -0.01 0.00 0.01 0.00 61 1 -0.14 0.18 0.11 0.29 -0.36 -0.08 -0.03 0.03 -0.01 62 1 -0.12 0.17 0.01 0.25 -0.32 -0.09 -0.02 0.02 0.02 63 1 0.21 -0.23 -0.01 -0.32 0.41 0.13 0.03 -0.02 -0.02 91 92 93 A A A Frequencies -- 1052.2116 1060.5003 1063.0549 Red. masses -- 3.1861 2.1362 2.1182 Frc consts -- 2.0784 1.4155 1.4104 IR Inten -- 195.0863 1.1635 17.8064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.12 -0.09 0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.12 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.07 0.11 -0.06 0.01 0.01 0.00 0.01 0.01 0.00 8 8 -0.06 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.03 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 10 8 -0.01 -0.03 0.13 0.00 0.00 0.01 0.00 0.00 0.01 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.21 -0.09 0.00 0.01 0.00 0.00 0.02 -0.01 18 1 0.03 -0.17 0.19 0.00 -0.01 0.01 0.00 -0.01 0.01 19 1 0.07 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.25 0.35 0.23 0.02 0.02 0.01 0.02 0.02 0.02 21 1 -0.33 -0.22 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 22 1 0.03 0.04 0.16 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.02 0.08 0.05 0.00 0.01 0.00 0.00 0.01 0.00 28 1 0.04 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.07 0.23 -0.10 0.00 0.01 0.00 0.00 0.00 0.00 30 1 -0.09 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.06 -0.20 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.18 0.04 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 34 1 0.02 -0.07 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 8 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 -0.01 0.00 37 1 -0.08 0.10 0.06 -0.01 0.07 0.06 -0.03 0.04 0.03 38 6 0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 -0.02 39 6 -0.03 0.21 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 40 8 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.10 0.10 0.07 -0.09 0.08 0.04 -0.07 0.02 0.00 42 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.02 43 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.05 -0.05 0.03 44 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.06 0.01 45 6 0.01 -0.02 0.01 -0.01 0.04 -0.01 -0.03 0.16 -0.03 46 1 -0.05 0.02 0.00 0.05 -0.03 0.05 0.31 -0.17 0.16 47 6 0.00 0.02 0.00 -0.01 -0.04 0.01 -0.01 -0.18 0.02 48 1 -0.02 -0.02 -0.02 0.04 0.05 0.07 0.23 0.26 0.20 49 6 0.01 0.00 0.01 -0.03 0.00 -0.02 -0.13 -0.01 -0.07 50 1 -0.01 -0.04 -0.01 0.06 0.09 0.02 0.24 0.42 0.11 51 1 -0.03 0.04 -0.01 0.06 -0.07 0.01 0.33 -0.34 0.15 52 1 0.02 0.00 0.01 -0.03 0.02 -0.01 -0.15 0.01 -0.07 53 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.01 0.00 0.00 -0.06 -0.05 0.00 0.01 0.01 0.00 55 6 0.00 0.01 0.00 -0.02 0.01 -0.07 0.01 0.00 0.01 56 6 -0.01 0.00 0.01 0.08 0.10 -0.13 -0.01 -0.02 0.03 57 1 0.00 0.03 0.01 -0.32 -0.24 -0.04 0.07 0.06 0.01 58 6 0.00 0.00 -0.01 -0.05 -0.08 0.14 0.01 0.02 -0.03 59 1 0.02 0.01 0.03 -0.14 -0.05 -0.34 0.03 0.02 0.08 60 6 -0.01 -0.01 -0.01 0.11 0.06 0.09 -0.03 -0.02 -0.02 61 1 0.02 -0.02 0.03 -0.08 0.07 -0.47 0.03 -0.01 0.12 62 1 0.02 0.02 -0.01 -0.39 -0.32 0.12 0.09 0.07 -0.03 63 1 -0.02 0.00 0.00 0.12 0.06 0.11 -0.04 -0.02 -0.01 94 95 96 A A A Frequencies -- 1083.9046 1095.9741 1113.6613 Red. masses -- 4.7373 3.6067 6.3738 Frc consts -- 3.2792 2.5525 4.6575 IR Inten -- 146.0023 67.9630 129.1468 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.13 0.03 -0.08 -0.09 -0.07 -0.33 0.21 0.17 2 8 -0.03 0.06 -0.01 0.05 0.02 0.00 0.30 -0.23 -0.07 3 6 -0.15 0.24 0.03 -0.14 0.20 0.20 -0.06 0.00 0.05 4 8 0.09 -0.07 -0.02 0.07 -0.06 -0.03 0.06 -0.04 0.00 5 6 0.17 -0.07 0.00 -0.06 0.07 -0.08 0.19 0.01 -0.06 6 8 -0.11 0.01 0.06 0.02 -0.02 0.01 -0.12 0.00 0.06 7 6 -0.18 0.07 0.00 0.12 0.00 0.05 -0.03 -0.03 -0.01 8 8 0.09 -0.03 -0.02 -0.06 0.00 0.01 -0.01 0.01 0.02 9 6 0.09 -0.11 0.14 -0.05 0.02 -0.11 0.00 0.00 0.01 10 8 -0.03 0.04 -0.16 0.02 -0.09 0.06 0.01 0.02 -0.04 11 6 0.02 0.02 -0.03 0.01 0.02 -0.03 -0.05 0.03 0.04 12 6 0.02 0.04 -0.02 0.01 0.03 -0.02 -0.08 0.00 -0.02 13 6 -0.05 -0.07 0.06 -0.04 -0.04 0.03 0.00 0.05 -0.09 14 6 -0.03 -0.04 -0.06 0.02 0.00 0.01 -0.02 -0.01 -0.05 15 6 0.02 0.02 0.02 0.00 0.00 -0.01 0.02 0.00 0.01 16 6 0.01 0.02 0.01 -0.01 0.01 -0.01 0.02 0.02 0.01 17 1 -0.05 -0.06 0.16 0.04 0.45 -0.11 -0.07 0.16 -0.09 18 1 0.11 -0.13 0.01 0.26 -0.28 0.15 -0.22 0.17 0.13 19 1 0.29 -0.08 0.20 -0.20 0.05 -0.18 0.20 0.04 -0.10 20 1 -0.35 -0.12 -0.18 0.26 0.14 0.17 -0.11 -0.09 -0.07 21 1 -0.06 0.18 -0.10 -0.01 0.12 -0.18 0.02 0.04 -0.02 22 1 0.12 0.00 0.20 -0.02 0.08 -0.13 0.02 0.03 -0.05 23 1 -0.11 -0.05 -0.02 -0.10 -0.04 -0.02 0.06 -0.06 -0.11 24 1 -0.04 -0.07 0.06 -0.03 -0.05 0.04 0.23 0.14 0.12 25 1 0.12 0.06 0.14 0.10 0.07 0.13 -0.08 -0.14 -0.14 26 1 -0.12 0.04 0.08 -0.10 0.06 0.08 0.04 0.16 0.09 27 1 0.06 -0.16 -0.08 0.06 -0.14 -0.05 -0.02 0.15 0.13 28 1 -0.08 0.01 0.13 -0.05 -0.02 0.09 0.13 -0.16 -0.15 29 1 0.00 0.10 -0.10 -0.01 -0.01 0.03 -0.01 0.06 -0.04 30 1 -0.03 -0.11 0.03 0.00 0.05 -0.01 -0.04 -0.03 0.01 31 1 -0.04 -0.04 -0.06 0.01 0.00 0.02 -0.03 -0.08 0.00 32 1 0.10 -0.06 -0.05 -0.01 0.00 0.02 0.11 -0.05 -0.05 33 1 -0.09 -0.01 -0.04 -0.03 0.02 0.03 -0.08 -0.01 -0.04 34 1 -0.07 -0.03 0.00 0.03 -0.01 0.00 -0.06 -0.03 0.00 35 8 0.04 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 -0.02 0.03 0.02 0.03 -0.04 -0.02 -0.01 0.00 0.00 38 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 39 6 -0.04 0.07 0.00 0.11 -0.07 -0.06 0.00 0.00 -0.01 40 8 0.00 -0.01 0.00 -0.02 0.01 0.02 0.00 0.01 0.01 41 1 -0.04 0.03 0.02 0.01 -0.04 -0.02 -0.03 0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 45 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.05 0.01 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 48 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.04 0.02 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 50 1 0.01 0.02 0.00 0.00 -0.01 0.00 0.03 0.01 0.01 51 1 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.03 0.00 -0.01 52 1 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 0.06 -0.01 53 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 -0.01 0.01 0.01 0.03 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 59 1 0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 62 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 1 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 97 98 99 A A A Frequencies -- 1115.1432 1121.2641 1133.9174 Red. masses -- 1.5560 1.5591 4.3277 Frc consts -- 1.1400 1.1549 3.2784 IR Inten -- 16.6628 8.2581 140.2617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 0.00 0.00 0.12 -0.01 -0.01 2 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.07 -0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.01 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.13 -0.14 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.07 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.09 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 14 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.06 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 -0.01 17 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.09 -0.23 -0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.11 -0.19 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.24 0.12 -0.14 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.12 -0.18 -0.23 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.28 -0.14 0.27 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.07 -0.38 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.05 24 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 26 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 29 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 -0.02 0.06 30 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.07 -0.02 31 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.15 0.11 32 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.06 -0.03 -0.02 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 0.01 -0.01 0.00 0.06 -0.03 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.03 -0.10 -0.04 0.07 0.01 0.00 0.00 0.01 0.01 38 6 0.02 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.11 0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 41 1 -0.06 -0.02 0.01 0.16 0.00 -0.04 0.01 0.02 0.01 42 6 0.00 0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 43 6 -0.09 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 44 6 0.09 -0.03 0.05 0.01 0.00 0.01 -0.01 0.00 0.00 45 6 0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 46 1 -0.43 0.08 -0.21 -0.07 0.02 -0.04 0.02 -0.01 0.01 47 6 -0.05 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.34 0.20 0.22 0.04 0.02 0.01 0.00 0.00 -0.01 49 6 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 50 1 0.22 0.08 0.10 0.01 0.00 0.00 -0.01 -0.01 -0.01 51 1 -0.25 0.03 -0.16 -0.04 0.01 -0.03 0.01 0.00 0.01 52 1 -0.05 0.57 -0.07 0.00 0.07 -0.01 0.00 -0.03 0.00 53 6 0.00 0.00 -0.01 -0.04 -0.04 0.03 0.00 0.00 0.00 54 6 0.01 0.00 0.01 -0.06 -0.02 -0.09 0.00 0.00 0.00 55 6 -0.01 -0.01 0.00 0.09 0.06 0.02 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 57 1 0.05 0.03 0.02 -0.34 -0.25 -0.14 -0.01 -0.01 0.00 58 6 0.00 0.00 0.01 -0.01 0.01 -0.07 0.00 0.00 0.00 59 1 -0.02 -0.01 -0.02 0.26 0.11 0.36 0.00 0.01 0.01 60 6 0.00 0.00 -0.01 -0.04 -0.05 0.06 0.00 0.00 0.00 61 1 -0.02 -0.01 -0.01 0.20 0.09 0.24 0.00 0.00 0.00 62 1 0.04 0.02 0.02 -0.16 -0.10 -0.09 0.00 -0.01 0.00 63 1 0.02 0.03 -0.06 -0.22 -0.29 0.46 -0.01 -0.01 0.02 100 101 102 A A A Frequencies -- 1154.0826 1167.6775 1183.0838 Red. masses -- 3.1358 2.6801 1.1307 Frc consts -- 2.4608 2.1530 0.9325 IR Inten -- 103.3699 36.1209 0.5945 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.09 -0.06 -0.03 -0.06 0.00 0.00 0.00 2 8 -0.06 0.03 0.04 0.02 0.00 0.02 0.00 0.00 0.00 3 6 0.05 -0.10 0.16 0.07 0.03 0.08 0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.10 0.03 -0.11 0.01 -0.05 0.15 0.00 0.00 0.00 6 8 -0.03 0.01 0.06 0.01 0.00 -0.03 0.00 0.00 0.00 7 6 -0.13 -0.03 0.10 -0.10 -0.13 -0.11 0.00 0.00 0.00 8 8 0.05 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.04 0.04 -0.13 0.03 0.15 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.06 0.00 -0.07 0.03 0.00 0.00 0.00 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.06 -0.11 -0.03 0.07 0.06 0.00 0.00 -0.01 15 6 0.02 0.03 0.04 0.01 -0.03 -0.03 0.00 0.00 0.00 16 6 0.02 0.03 0.05 0.01 -0.03 -0.03 0.00 0.00 0.00 17 1 0.16 0.16 -0.20 -0.07 0.27 0.00 -0.01 0.00 0.01 18 1 0.20 -0.01 -0.14 0.18 -0.14 0.06 0.00 0.00 0.00 19 1 0.16 0.09 -0.22 0.20 -0.04 0.35 -0.01 0.00 0.00 20 1 -0.23 -0.14 -0.03 -0.21 -0.29 -0.32 0.00 -0.01 -0.01 21 1 -0.04 0.23 -0.28 0.33 0.29 -0.09 0.01 0.00 0.00 22 1 0.09 0.15 0.05 -0.01 0.05 -0.19 0.00 0.00 -0.01 23 1 0.12 0.09 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 -0.04 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.11 0.02 -0.09 0.01 0.02 0.02 0.00 0.00 0.00 26 1 0.12 -0.13 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 27 1 -0.08 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.08 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.03 0.09 -0.13 -0.01 -0.07 0.09 0.00 0.00 0.00 30 1 -0.03 -0.16 0.05 0.00 0.09 -0.03 0.00 -0.01 0.00 31 1 -0.06 0.00 -0.12 0.02 -0.08 0.12 0.00 0.00 0.00 32 1 0.17 -0.06 -0.11 -0.06 0.02 0.03 0.01 0.00 -0.01 33 1 -0.08 -0.05 -0.13 0.12 0.00 0.04 0.00 -0.01 -0.01 34 1 -0.22 0.00 0.02 0.14 0.00 -0.01 -0.01 0.01 0.00 35 8 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 -0.07 0.02 0.02 0.10 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.02 -0.04 -0.07 0.00 0.00 0.00 41 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 46 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.13 -0.06 0.06 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.02 48 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.14 -0.13 -0.08 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.01 50 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.36 -0.31 -0.17 51 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.38 -0.17 0.23 52 1 0.00 0.02 0.00 0.00 -0.02 0.00 -0.06 0.66 -0.09 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 0.01 0.00 0.01 0.01 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 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 63 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 103 104 105 A A A Frequencies -- 1185.6053 1193.1975 1199.4131 Red. masses -- 1.1244 2.3285 2.7780 Frc consts -- 0.9312 1.9532 2.3546 IR Inten -- 0.6320 68.2508 16.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 0.02 0.01 2 8 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 -0.03 3 6 0.00 0.00 0.00 -0.05 0.02 0.09 0.00 -0.04 -0.11 4 8 0.00 0.00 0.00 0.01 -0.03 0.01 0.00 0.02 -0.01 5 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.07 0.02 -0.09 6 8 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.06 0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.04 0.02 -0.09 -0.01 0.08 8 8 0.00 0.00 0.00 0.00 -0.03 -0.03 0.04 -0.02 -0.04 9 6 0.00 0.00 0.00 0.01 -0.07 0.03 0.03 0.05 -0.11 10 8 0.00 0.00 0.00 -0.01 0.02 -0.07 0.00 0.01 0.12 11 6 0.00 0.00 0.00 -0.01 -0.05 0.05 0.01 0.04 -0.04 12 6 0.00 0.00 0.00 -0.01 -0.05 0.06 0.00 0.04 -0.05 13 6 0.00 0.00 0.00 0.02 0.11 -0.12 -0.01 -0.08 0.10 14 6 0.00 0.00 0.00 0.06 0.02 0.17 0.04 -0.01 0.15 15 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 -0.01 -0.01 -0.06 16 6 0.00 0.00 0.00 -0.03 -0.01 -0.09 -0.02 0.00 -0.08 17 1 0.00 0.00 0.00 0.22 0.03 -0.20 -0.10 -0.11 0.12 18 1 0.00 0.00 0.00 0.08 0.01 -0.10 -0.16 0.04 0.08 19 1 0.00 0.00 0.00 0.24 0.05 0.09 0.37 0.15 -0.13 20 1 0.00 0.00 0.00 0.02 0.12 0.16 -0.17 -0.04 0.10 21 1 0.00 0.00 0.00 -0.09 -0.01 -0.03 -0.02 0.14 -0.17 22 1 0.00 0.00 0.00 0.02 -0.02 0.06 0.03 0.04 0.12 23 1 0.00 0.00 0.00 0.19 0.11 0.09 -0.15 -0.09 -0.08 24 1 0.00 0.00 0.00 0.03 0.09 -0.13 -0.02 -0.07 0.11 25 1 0.00 0.00 0.00 -0.16 0.00 -0.14 0.11 -0.01 0.09 26 1 0.00 0.00 0.00 0.16 -0.15 -0.15 -0.11 0.12 0.12 27 1 0.00 0.00 0.00 -0.13 0.19 0.03 0.11 -0.14 -0.01 28 1 0.00 0.00 0.00 0.04 0.13 -0.13 -0.02 -0.11 0.09 29 1 0.00 0.00 0.00 -0.04 -0.08 0.14 -0.03 -0.06 0.11 30 1 0.00 0.00 0.00 0.03 0.25 -0.08 0.02 0.25 -0.08 31 1 0.00 0.00 0.00 0.08 0.05 0.14 0.07 0.05 0.11 32 1 0.00 0.00 0.00 -0.19 0.02 0.18 -0.15 -0.01 0.17 33 1 0.00 0.00 0.00 -0.02 0.10 0.22 -0.06 0.10 0.20 34 1 0.00 0.00 0.00 0.28 -0.06 -0.04 0.25 -0.08 -0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 37 1 0.01 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.04 -0.08 0.01 40 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.03 41 1 -0.01 0.01 0.01 -0.06 -0.02 0.00 -0.04 -0.01 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 0.01 0.00 0.01 0.01 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 46 1 -0.01 0.01 0.00 0.08 -0.03 0.04 0.10 -0.04 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 1 0.00 0.00 0.00 0.04 0.04 0.01 0.07 0.06 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.00 -0.09 -0.07 -0.04 -0.09 -0.08 -0.04 51 1 -0.02 0.01 -0.01 -0.03 0.02 -0.01 -0.06 0.03 -0.03 52 1 0.00 -0.02 0.00 0.00 0.02 0.00 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 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.18 0.14 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.00 58 6 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.06 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 0.00 0.00 60 6 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.24 -0.05 -0.48 0.00 0.00 0.01 0.00 0.00 0.00 62 1 0.36 0.27 0.05 0.03 0.02 0.00 0.00 0.00 0.00 63 1 -0.23 -0.32 0.52 -0.01 -0.01 0.02 0.00 -0.01 0.01 106 107 108 A A A Frequencies -- 1211.2285 1212.9668 1215.0860 Red. masses -- 1.1319 1.3039 2.0342 Frc consts -- 0.9784 1.1303 1.7695 IR Inten -- 10.1615 53.2859 124.3900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.03 -0.05 0.02 -0.07 2 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 0.03 3 6 0.00 0.00 0.01 -0.06 0.02 -0.04 0.13 -0.06 0.10 4 8 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 0.04 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.03 6 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 7 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.04 0.03 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.07 0.05 10 8 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.02 -0.09 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.03 12 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.03 13 6 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 -0.02 0.05 14 6 -0.01 0.00 -0.02 0.00 0.03 0.00 0.02 -0.02 0.04 15 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 16 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 17 1 0.00 0.01 0.00 0.15 -0.09 -0.11 -0.33 0.21 0.26 18 1 0.01 0.00 0.00 -0.15 0.02 0.06 0.37 -0.05 -0.16 19 1 -0.05 -0.01 0.00 -0.01 -0.01 0.03 0.16 0.07 -0.06 20 1 0.01 0.00 -0.01 -0.04 -0.02 0.00 0.06 0.08 0.08 21 1 0.00 -0.01 0.01 0.02 0.05 -0.04 -0.07 -0.11 0.07 22 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.02 0.01 23 1 0.00 0.00 0.00 0.04 0.02 0.01 -0.09 -0.03 -0.01 24 1 0.00 0.00 0.00 0.02 0.03 -0.01 -0.05 -0.06 0.02 25 1 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.07 0.04 0.08 26 1 0.00 0.00 0.00 0.03 -0.02 -0.02 -0.06 0.03 0.04 27 1 0.00 0.00 0.00 -0.03 0.05 0.02 0.06 -0.11 -0.04 28 1 0.00 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.04 0.06 29 1 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 30 1 -0.01 -0.02 0.01 0.01 0.00 0.00 0.01 0.06 -0.02 31 1 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 0.03 0.01 32 1 0.02 -0.01 -0.01 -0.02 0.01 0.00 -0.03 -0.01 0.05 33 1 0.00 -0.01 -0.02 0.05 -0.01 0.00 -0.06 0.03 0.06 34 1 -0.02 0.00 0.00 0.02 0.01 0.00 0.05 -0.04 -0.01 35 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 36 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 37 1 0.08 0.08 0.04 0.07 0.05 0.03 0.03 0.03 0.02 38 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.02 0.05 40 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.03 41 1 0.12 0.03 0.01 0.08 0.03 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 43 6 0.03 -0.02 0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.01 44 6 0.03 0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 45 6 -0.02 -0.03 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 46 1 0.34 -0.16 0.19 -0.24 0.11 -0.13 -0.16 0.07 -0.09 47 6 -0.03 0.02 -0.01 0.02 -0.01 0.01 0.01 -0.01 0.01 48 1 0.30 0.28 0.16 -0.18 -0.16 -0.10 -0.13 -0.12 -0.08 49 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 50 1 -0.26 -0.23 -0.12 0.19 0.16 0.09 0.12 0.11 0.06 51 1 -0.27 0.13 -0.17 0.23 -0.10 0.14 0.14 -0.06 0.08 52 1 -0.01 0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 53 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 54 6 0.02 0.02 0.00 0.03 0.02 0.00 0.02 0.01 0.00 55 6 0.01 0.01 0.02 0.02 0.01 0.03 0.01 0.01 0.02 56 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 -0.02 57 1 0.26 0.20 0.03 0.32 0.25 0.04 0.20 0.17 0.03 58 6 -0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 59 1 0.14 0.04 0.26 0.18 0.05 0.35 0.12 0.03 0.24 60 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 61 1 -0.09 -0.02 -0.19 -0.12 -0.02 -0.26 -0.08 -0.02 -0.17 62 1 -0.23 -0.17 -0.02 -0.31 -0.23 -0.04 -0.20 -0.15 -0.02 63 1 0.01 0.02 -0.04 0.01 0.02 -0.04 0.00 0.01 -0.02 109 110 111 A A A Frequencies -- 1223.6702 1238.0319 1242.7212 Red. masses -- 2.8274 2.8143 2.7903 Frc consts -- 2.4944 2.5414 2.5389 IR Inten -- 8.9053 199.7318 89.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 -0.02 2 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 -0.02 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 0.06 -0.02 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 0.00 5 6 0.00 0.00 0.00 0.02 0.01 -0.04 -0.01 0.00 0.01 6 8 0.00 0.00 0.00 -0.02 -0.02 0.04 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.04 0.03 0.02 -0.01 -0.01 8 8 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.00 0.02 0.01 9 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.01 10 8 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.07 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.12 -0.05 -0.05 13 6 0.00 0.00 0.00 0.07 0.02 0.04 0.28 0.12 0.15 14 6 0.01 0.02 -0.01 0.06 0.31 -0.09 -0.01 -0.08 0.02 15 6 -0.01 0.00 0.00 -0.03 -0.06 0.02 0.01 0.02 0.00 16 6 0.00 -0.01 0.00 -0.04 -0.12 0.04 0.01 0.03 -0.01 17 1 0.01 0.00 -0.01 -0.13 0.05 0.13 -0.19 0.06 0.19 18 1 -0.02 0.00 0.01 0.13 -0.01 -0.09 0.13 -0.03 -0.08 19 1 0.00 -0.01 0.01 0.03 0.00 0.01 -0.03 -0.01 0.01 20 1 -0.01 -0.01 0.00 -0.08 0.06 0.13 0.03 -0.04 -0.08 21 1 0.00 0.01 -0.01 -0.06 0.05 -0.09 0.04 0.05 -0.02 22 1 0.00 0.00 0.00 -0.02 -0.07 0.12 -0.02 -0.03 -0.01 23 1 0.00 0.00 0.00 -0.03 -0.05 -0.05 -0.09 -0.17 -0.17 24 1 0.00 0.00 0.00 -0.03 -0.01 -0.02 -0.11 -0.01 -0.10 25 1 0.00 0.00 0.00 -0.03 -0.04 -0.05 -0.15 -0.18 -0.23 26 1 0.00 0.00 0.00 0.05 0.06 0.02 0.24 0.23 0.05 27 1 0.00 0.00 0.00 0.03 0.02 0.07 0.11 0.10 0.30 28 1 0.00 0.00 0.00 0.06 -0.09 -0.06 0.25 -0.35 -0.26 29 1 0.01 -0.03 0.01 0.07 -0.28 0.13 -0.02 0.07 -0.04 30 1 0.02 -0.02 0.00 0.11 -0.17 0.04 -0.02 0.04 -0.01 31 1 0.00 0.01 0.00 0.02 -0.07 0.13 -0.01 0.03 -0.04 32 1 -0.02 0.03 -0.02 -0.15 0.21 -0.16 0.04 -0.05 0.04 33 1 0.03 -0.01 0.00 0.49 -0.12 -0.10 -0.13 0.03 0.02 34 1 -0.02 0.05 0.00 0.05 0.30 0.04 -0.02 -0.08 -0.01 35 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 -0.06 0.08 0.00 -0.01 0.01 0.00 0.00 0.00 37 1 0.07 0.05 0.13 0.03 0.00 0.01 -0.02 -0.01 -0.01 38 6 -0.02 0.08 -0.10 0.00 0.00 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 1 -0.43 -0.08 -0.15 0.17 0.06 0.01 -0.05 -0.02 0.00 42 6 0.21 0.10 0.14 -0.02 -0.02 -0.02 0.00 0.00 0.00 43 6 0.06 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.02 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 6 -0.07 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.10 0.06 -0.05 0.03 -0.01 0.01 -0.01 0.00 0.00 47 6 -0.05 -0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 48 1 -0.25 -0.26 -0.09 0.05 0.05 0.03 -0.01 -0.02 -0.01 49 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.19 -0.06 -0.09 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.37 0.07 -0.20 0.02 0.00 0.00 0.00 0.00 0.00 52 1 0.03 -0.14 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 53 6 -0.14 -0.09 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 56 6 0.04 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.25 0.20 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 58 6 0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.01 0.05 -0.02 -0.02 -0.06 0.01 0.01 0.03 60 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.14 0.06 0.18 0.02 0.00 0.03 -0.01 0.00 -0.02 62 1 0.07 0.04 0.06 0.05 0.04 0.01 -0.02 -0.02 -0.01 63 1 0.03 0.05 -0.08 0.01 0.01 -0.01 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1249.4760 1259.6152 1286.6465 Red. masses -- 1.5401 1.9601 2.4139 Frc consts -- 1.4167 1.8323 2.3545 IR Inten -- 13.3185 124.2723 268.3910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.01 0.00 0.01 0.01 2 8 0.00 0.00 0.00 -0.03 0.00 -0.07 0.04 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.09 0.16 -0.13 -0.10 -0.02 4 8 0.00 0.00 0.00 -0.01 0.03 -0.03 0.04 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 -0.01 9 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.03 0.04 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 -0.06 0.02 0.01 0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.05 -0.06 -0.03 12 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 -0.02 -0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.17 0.10 14 6 -0.02 -0.02 0.02 0.00 0.02 0.00 -0.07 0.02 0.02 15 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 16 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 17 1 -0.01 0.01 0.01 0.45 -0.05 -0.45 -0.22 -0.06 0.24 18 1 0.01 0.00 0.00 -0.49 0.06 0.29 0.35 0.08 -0.36 19 1 0.03 0.01 -0.01 0.06 0.00 0.07 -0.13 -0.03 -0.05 20 1 0.02 0.01 0.01 0.02 0.08 0.10 -0.01 0.11 0.19 21 1 0.00 0.00 0.00 -0.06 -0.08 0.05 -0.10 -0.21 0.16 22 1 0.00 0.00 0.00 0.06 0.07 -0.07 0.06 0.09 -0.06 23 1 0.00 0.00 0.00 -0.13 -0.05 -0.01 -0.12 0.06 0.16 24 1 0.00 0.00 0.00 -0.12 -0.10 0.00 -0.20 -0.12 -0.16 25 1 0.00 0.00 0.00 0.03 0.02 0.03 -0.05 0.19 0.01 26 1 0.01 0.00 0.00 -0.03 0.06 0.03 0.05 -0.16 -0.16 27 1 0.00 0.00 0.00 0.12 -0.14 0.02 0.04 -0.21 -0.11 28 1 0.00 0.00 -0.01 0.05 -0.18 0.02 0.13 -0.15 -0.07 29 1 -0.02 0.04 0.00 0.00 -0.01 0.01 -0.03 0.04 0.04 30 1 -0.03 0.03 -0.01 0.00 -0.01 0.00 -0.07 0.01 -0.01 31 1 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.07 0.03 32 1 0.03 -0.06 0.03 -0.01 0.01 -0.01 0.04 -0.04 -0.01 33 1 -0.02 0.02 0.00 0.03 -0.01 0.00 0.05 -0.01 -0.01 34 1 0.04 -0.09 0.00 0.02 0.01 0.00 0.06 -0.03 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 36 6 0.00 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.44 0.32 0.19 0.01 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 0.05 0.06 -0.01 0.06 0.06 -0.08 40 8 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.03 41 1 0.50 0.26 0.09 0.01 0.00 0.00 -0.03 0.00 0.00 42 6 -0.04 -0.05 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 43 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.06 0.07 0.01 0.00 0.00 0.00 -0.01 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 0.05 0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 51 1 0.13 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.12 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.03 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.15 0.13 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 58 6 0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.08 -0.04 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.16 0.06 0.25 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.17 0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.05 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1298.5706 1306.0375 1313.0770 Red. masses -- 2.3767 3.1179 1.6575 Frc consts -- 2.3613 3.1334 1.6838 IR Inten -- 84.4523 73.6172 14.4895 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 3 6 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.07 0.04 -0.03 4 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 5 6 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 6 8 -0.03 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 7 6 0.01 -0.03 0.00 0.01 -0.01 0.01 0.06 0.03 0.01 8 8 -0.04 0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 0.00 9 6 -0.01 0.02 -0.01 -0.01 0.01 0.00 -0.03 -0.06 -0.01 10 8 0.01 0.00 0.02 0.00 0.00 0.00 -0.02 0.03 0.02 11 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.04 -0.02 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 6 -0.04 0.05 0.03 -0.01 0.01 0.01 -0.09 0.12 0.05 14 6 0.26 -0.08 -0.08 0.08 -0.03 -0.03 -0.01 0.00 0.02 15 6 -0.09 0.02 0.03 -0.03 0.01 0.01 0.00 0.00 -0.01 16 6 -0.04 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 -0.01 17 1 -0.02 -0.01 0.02 -0.02 0.00 0.02 0.05 -0.04 -0.04 18 1 0.03 0.01 -0.03 0.01 0.00 -0.01 -0.15 -0.05 0.20 19 1 0.10 -0.10 0.43 0.16 -0.02 0.23 -0.24 -0.06 -0.12 20 1 -0.17 -0.15 -0.08 -0.05 -0.05 -0.02 0.06 -0.15 -0.33 21 1 0.04 0.01 0.00 0.01 -0.04 0.04 0.15 0.41 -0.34 22 1 0.02 0.07 -0.07 0.02 0.06 -0.06 -0.15 -0.27 0.28 23 1 -0.04 0.02 0.05 -0.01 0.01 0.01 -0.08 0.05 0.12 24 1 -0.06 -0.03 -0.05 -0.01 -0.01 -0.01 -0.10 -0.06 -0.10 25 1 -0.02 0.07 0.00 0.00 0.02 0.00 -0.06 0.15 -0.01 26 1 0.01 -0.05 -0.05 0.00 -0.01 -0.01 0.05 -0.13 -0.14 27 1 0.01 -0.07 -0.04 0.00 -0.02 -0.01 0.01 -0.15 -0.09 28 1 0.04 -0.05 -0.02 0.01 -0.01 -0.01 0.11 -0.10 -0.07 29 1 0.12 -0.16 -0.16 0.04 -0.05 -0.06 -0.01 0.00 0.02 30 1 0.26 -0.02 0.03 0.09 -0.01 0.01 0.00 0.01 -0.01 31 1 0.02 0.29 -0.12 0.00 0.09 -0.04 0.00 -0.01 0.02 32 1 -0.21 0.19 0.06 -0.05 0.04 0.03 0.00 -0.02 0.01 33 1 -0.23 0.03 0.08 -0.07 0.01 0.01 0.01 0.01 0.01 34 1 -0.24 0.16 0.00 -0.07 0.01 0.00 0.02 -0.01 0.00 35 8 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 36 6 0.03 0.04 0.00 -0.09 -0.05 -0.07 0.00 0.00 0.00 37 1 0.10 0.11 0.02 0.16 0.14 -0.01 0.00 0.00 0.00 38 6 0.03 -0.01 0.04 -0.12 -0.04 -0.05 0.00 0.00 0.00 39 6 -0.01 0.04 -0.03 -0.01 0.02 -0.02 -0.03 -0.03 0.05 40 8 0.00 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 41 1 -0.15 -0.15 0.00 0.26 0.19 0.02 0.02 0.01 0.00 42 6 -0.05 0.02 -0.03 0.16 -0.14 0.08 0.01 -0.01 0.00 43 6 -0.01 -0.01 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 44 6 -0.01 -0.02 0.00 0.07 0.08 0.03 0.00 0.00 0.00 45 6 0.01 -0.02 0.00 0.02 0.09 0.00 0.00 0.00 0.00 46 1 0.09 -0.05 0.06 -0.30 0.18 -0.19 -0.02 0.01 -0.01 47 6 0.02 0.01 0.01 -0.08 0.00 -0.04 0.00 0.00 0.00 48 1 0.03 0.01 0.00 0.04 0.05 0.01 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 50 1 0.08 0.04 0.04 -0.29 -0.17 -0.15 -0.01 -0.01 -0.01 51 1 0.02 0.01 0.01 0.01 -0.05 0.01 0.01 0.00 0.00 52 1 0.00 -0.01 0.00 -0.01 0.10 -0.02 0.00 0.00 0.00 53 6 -0.04 -0.02 -0.04 0.10 0.03 0.18 0.01 0.00 0.01 54 6 -0.02 -0.01 0.00 0.06 0.05 0.00 0.00 0.00 0.00 55 6 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 56 6 0.01 0.01 0.00 -0.05 -0.03 -0.03 0.00 0.00 0.00 57 1 0.03 0.03 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.02 0.02 0.03 -0.05 0.00 0.00 0.00 59 1 0.03 0.00 0.05 -0.13 -0.02 -0.29 -0.01 0.00 -0.01 60 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 61 1 0.05 0.02 0.06 -0.06 -0.04 -0.05 -0.01 0.00 -0.01 62 1 0.05 0.04 0.02 -0.24 -0.16 -0.09 -0.01 -0.01 0.00 63 1 -0.01 -0.01 0.02 0.02 0.03 -0.05 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1321.4274 1333.6550 1334.9925 Red. masses -- 1.6375 2.0430 1.9421 Frc consts -- 1.6847 2.1409 2.0393 IR Inten -- 34.5356 30.7140 3.9848 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 0.01 -0.01 -0.02 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 0.03 0.02 -0.02 0.00 -0.02 0.01 0.07 0.12 -0.05 4 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 5 6 -0.09 -0.03 -0.11 -0.02 -0.01 -0.04 -0.04 0.00 0.01 6 8 0.01 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.01 7 6 0.07 0.00 0.05 0.03 0.01 0.03 -0.05 -0.03 -0.04 8 8 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 9 6 -0.03 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.05 0.03 10 8 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.05 -0.01 11 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 -0.02 0.04 0.01 0.01 -0.01 0.00 -0.03 0.09 0.00 14 6 -0.08 0.01 -0.01 -0.08 0.03 0.01 0.02 0.00 -0.03 15 6 0.03 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.01 16 6 0.01 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 17 1 -0.02 0.00 0.01 0.00 0.01 0.00 -0.04 -0.05 0.04 18 1 -0.05 -0.03 0.08 0.03 0.01 -0.04 -0.21 -0.11 0.33 19 1 0.60 0.03 0.55 0.09 -0.05 0.22 0.34 0.27 -0.32 20 1 0.15 -0.09 -0.17 0.09 -0.06 -0.15 -0.03 0.19 0.36 21 1 0.02 -0.03 0.01 0.02 0.05 -0.06 -0.06 -0.22 0.22 22 1 0.05 0.13 -0.08 -0.01 -0.01 0.04 0.07 0.13 -0.18 23 1 -0.02 0.01 0.03 0.01 -0.01 -0.01 -0.03 0.03 0.07 24 1 -0.03 -0.01 -0.03 0.00 0.00 0.01 -0.03 0.00 -0.08 25 1 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.06 0.10 -0.01 26 1 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.06 -0.08 -0.10 27 1 0.00 -0.04 -0.03 0.00 0.02 0.01 -0.01 -0.08 -0.05 28 1 0.04 -0.03 -0.03 -0.01 0.01 0.01 0.09 -0.04 -0.08 29 1 -0.02 0.04 0.03 -0.03 0.03 0.06 0.01 -0.01 -0.03 30 1 -0.08 -0.04 0.00 -0.09 -0.02 0.00 0.02 -0.01 0.01 31 1 -0.02 -0.09 0.01 -0.01 -0.09 0.03 0.00 0.02 -0.03 32 1 0.10 -0.07 -0.05 0.05 0.00 -0.06 -0.01 0.03 -0.02 33 1 0.07 -0.02 -0.08 0.04 -0.02 0.00 -0.02 -0.01 -0.02 34 1 0.06 -0.08 0.01 0.04 0.05 0.00 -0.04 0.02 0.01 35 8 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 36 6 0.00 -0.03 0.04 0.00 0.08 -0.12 -0.02 0.00 -0.02 37 1 -0.18 -0.18 -0.01 0.40 0.44 0.00 0.04 0.03 -0.02 38 6 0.01 0.03 -0.03 -0.02 -0.10 0.10 0.00 -0.01 0.01 39 6 -0.03 0.02 -0.05 -0.01 0.02 -0.03 -0.01 -0.07 0.08 40 8 0.01 0.01 0.04 0.00 0.01 0.03 0.00 -0.01 -0.04 41 1 0.14 0.12 0.00 -0.42 -0.33 0.04 0.06 0.02 0.02 42 6 -0.01 0.02 0.00 -0.01 0.07 -0.01 -0.01 0.06 -0.02 43 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.03 -0.02 0.02 44 6 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 45 6 0.00 -0.01 0.00 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 46 1 0.05 -0.02 0.03 0.01 -0.01 0.00 0.03 -0.02 0.01 47 6 0.00 0.00 0.00 0.04 -0.02 0.03 0.03 -0.02 0.02 48 1 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 49 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.04 0.00 50 1 0.02 0.01 0.01 0.08 0.06 0.04 0.07 0.06 0.04 51 1 -0.02 0.01 -0.01 -0.08 0.04 -0.05 -0.08 0.03 -0.05 52 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 53 6 0.00 0.01 -0.03 -0.01 -0.04 0.10 0.00 -0.01 0.05 54 6 -0.01 -0.01 0.00 0.03 0.03 -0.01 0.02 0.02 0.00 55 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 -0.02 56 6 0.01 0.00 0.01 -0.03 -0.01 -0.06 -0.02 -0.01 -0.03 57 1 -0.02 -0.02 0.00 0.05 0.04 -0.01 0.01 0.01 0.00 58 6 -0.01 -0.01 0.00 0.04 0.04 -0.01 0.02 0.02 -0.01 59 1 0.02 0.00 0.05 -0.07 -0.01 -0.16 -0.03 -0.01 -0.07 60 6 0.00 0.00 -0.01 -0.01 -0.02 0.03 -0.01 -0.01 0.02 61 1 -0.02 0.00 -0.04 0.07 0.01 0.13 0.01 0.00 0.03 62 1 0.05 0.04 0.01 -0.17 -0.12 -0.04 -0.08 -0.05 -0.02 63 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 121 122 123 A A A Frequencies -- 1341.7626 1357.4883 1359.0618 Red. masses -- 2.5373 1.3476 2.5917 Frc consts -- 2.6914 1.4631 2.8204 IR Inten -- 30.9653 18.7079 10.7047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.04 -0.05 0.02 -0.03 -0.03 0.00 0.01 0.01 0.00 4 8 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.01 -0.06 -0.01 0.03 0.01 0.00 -0.01 6 8 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 7 6 0.01 0.01 0.01 0.01 -0.07 -0.09 0.00 0.01 0.01 8 8 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 9 6 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 0.00 10 8 0.00 0.02 0.01 -0.02 0.04 0.01 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 6 0.05 -0.02 0.01 0.00 -0.02 -0.04 0.01 0.00 0.00 15 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 0.02 0.02 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 18 1 0.11 0.05 -0.16 0.08 0.04 -0.13 -0.02 -0.01 0.03 19 1 -0.19 -0.11 0.06 0.38 0.20 -0.04 -0.05 -0.03 0.03 20 1 -0.05 -0.07 -0.11 0.09 0.23 0.41 -0.03 -0.02 -0.02 21 1 0.03 0.08 -0.08 0.18 0.36 -0.24 -0.03 -0.05 0.04 22 1 -0.04 -0.07 0.08 -0.18 -0.37 0.31 0.03 0.06 -0.06 23 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 25 1 0.02 -0.04 0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 26 1 -0.03 0.03 0.04 -0.02 0.01 0.02 0.00 0.00 0.00 27 1 0.01 0.03 0.02 0.00 0.01 0.01 0.00 0.00 0.00 28 1 -0.03 0.01 0.03 -0.02 0.01 0.02 0.00 0.00 0.00 29 1 0.02 -0.02 -0.03 0.00 0.03 -0.04 0.01 -0.01 0.00 30 1 0.06 0.02 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 31 1 0.01 0.05 0.00 -0.01 0.01 -0.05 0.00 0.00 0.00 32 1 -0.02 -0.03 0.05 0.00 0.03 -0.01 0.00 -0.01 0.00 33 1 0.00 0.02 0.00 -0.04 -0.02 -0.04 0.01 0.00 0.00 34 1 0.00 -0.07 0.00 -0.05 -0.01 0.00 0.01 -0.01 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.06 -0.07 0.02 -0.01 0.00 0.00 -0.02 -0.02 -0.01 37 1 -0.26 -0.29 -0.06 0.05 0.04 0.01 0.32 0.26 0.09 38 6 0.00 0.03 -0.05 -0.01 -0.01 0.00 -0.06 -0.04 0.00 39 6 0.01 0.04 -0.02 0.03 0.00 -0.03 -0.01 0.00 0.00 40 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 1 0.54 0.36 0.05 0.04 0.02 0.01 0.18 0.11 0.05 42 6 -0.01 0.14 -0.03 0.01 0.02 0.00 0.03 0.02 0.01 43 6 0.08 -0.04 0.05 0.00 0.00 0.00 0.10 -0.03 0.06 44 6 -0.08 -0.06 -0.03 0.01 0.00 0.00 -0.08 -0.04 -0.04 45 6 -0.08 -0.07 -0.04 -0.01 0.00 0.00 -0.06 -0.02 -0.03 46 1 0.00 0.00 -0.01 0.05 -0.02 0.03 -0.37 0.19 -0.22 47 6 0.09 -0.04 0.05 0.00 -0.01 0.00 0.05 -0.03 0.03 48 1 0.00 0.00 -0.02 -0.05 -0.05 -0.02 0.24 0.24 0.11 49 6 -0.01 0.10 -0.01 0.00 0.00 0.00 -0.01 0.11 -0.01 50 1 0.12 0.10 0.06 0.03 0.03 0.01 -0.12 -0.07 -0.06 51 1 -0.14 0.06 -0.07 -0.06 0.02 -0.03 0.06 -0.03 0.03 52 1 0.02 -0.13 0.02 0.00 0.04 -0.01 0.02 -0.24 0.03 53 6 0.02 -0.01 0.11 0.01 0.01 -0.01 0.05 0.06 -0.07 54 6 0.07 0.05 0.01 -0.01 -0.01 0.00 -0.10 -0.08 -0.02 55 6 -0.02 -0.01 -0.04 0.01 0.00 0.02 0.06 0.02 0.11 56 6 -0.04 -0.02 -0.05 0.01 0.00 0.02 0.05 0.01 0.11 57 1 -0.05 -0.04 0.00 0.02 0.02 0.00 0.15 0.13 0.01 58 6 0.05 0.04 -0.01 -0.01 -0.01 0.00 -0.09 -0.07 -0.02 59 1 -0.04 -0.02 -0.08 -0.02 0.00 -0.04 -0.10 -0.03 -0.25 60 6 -0.02 -0.03 0.05 0.01 0.01 -0.02 0.05 0.07 -0.11 61 1 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 62 1 -0.12 -0.08 -0.04 0.00 0.00 0.00 0.05 0.04 0.00 63 1 0.04 0.06 -0.09 -0.01 -0.02 0.03 -0.08 -0.11 0.18 124 125 126 A A A Frequencies -- 1366.5158 1373.3482 1382.8406 Red. masses -- 1.4498 1.3418 1.5686 Frc consts -- 1.5951 1.4911 1.7673 IR Inten -- 14.5613 5.1796 12.3214 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 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.03 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.08 -0.06 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 7 6 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.04 -0.06 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 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.03 -0.02 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.09 -0.04 0.11 19 1 -0.08 -0.03 -0.02 -0.04 -0.02 0.00 -0.41 -0.29 0.46 20 1 -0.02 -0.06 -0.11 -0.02 -0.02 -0.03 -0.28 0.17 0.56 21 1 -0.04 -0.06 0.04 -0.01 -0.02 0.02 0.05 0.07 -0.03 22 1 0.03 0.06 -0.05 0.01 0.03 -0.02 -0.01 -0.02 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.02 29 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 0.05 30 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 -0.05 -0.01 31 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.02 -0.05 0.02 32 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.05 0.03 33 1 0.02 0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 34 1 0.02 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 36 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 37 1 0.03 0.02 0.00 0.34 0.29 0.09 -0.03 -0.02 0.00 38 6 0.00 -0.01 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.12 -0.02 -0.05 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.04 41 1 0.15 0.10 0.04 0.15 0.08 0.05 0.01 0.02 0.01 42 6 0.00 0.06 -0.01 0.03 0.05 0.00 0.00 0.01 0.00 43 6 -0.06 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 44 6 0.05 0.03 0.03 0.02 0.01 0.01 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 46 1 0.35 -0.17 0.20 0.10 -0.05 0.05 0.03 -0.01 0.02 47 6 0.00 -0.01 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 48 1 -0.30 -0.29 -0.16 -0.16 -0.15 -0.09 -0.02 -0.03 -0.02 49 6 0.01 -0.06 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 50 1 0.20 0.16 0.10 0.09 0.09 0.04 0.02 0.01 0.01 51 1 -0.22 0.09 -0.13 -0.17 0.06 -0.10 -0.01 0.01 -0.01 52 1 -0.02 0.25 -0.03 -0.01 0.13 -0.02 0.00 0.02 0.00 53 6 0.02 0.01 0.03 0.04 0.05 -0.06 0.00 0.00 0.00 54 6 -0.05 -0.04 -0.02 0.03 0.02 0.01 0.00 0.00 0.00 55 6 0.04 0.02 0.07 -0.02 -0.01 -0.03 0.00 0.00 0.00 56 6 0.01 0.00 0.03 0.01 0.00 0.04 0.00 0.00 0.00 57 1 0.22 0.17 0.02 -0.34 -0.26 -0.03 0.01 0.01 0.00 58 6 -0.02 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 59 1 -0.15 -0.04 -0.34 0.16 0.04 0.34 -0.01 0.00 -0.02 60 6 0.03 0.04 -0.06 -0.01 -0.02 0.03 0.00 0.00 0.00 61 1 0.04 0.01 0.09 -0.15 -0.04 -0.28 0.00 0.00 0.01 62 1 -0.13 -0.09 -0.03 0.24 0.18 0.03 -0.01 -0.01 0.00 63 1 -0.07 -0.10 0.16 0.08 0.12 -0.19 0.00 -0.01 0.01 127 128 129 A A A Frequencies -- 1395.4938 1409.0255 1411.8047 Red. masses -- 1.5942 1.3673 1.4039 Frc consts -- 1.8291 1.5994 1.6487 IR Inten -- 7.2996 47.4867 53.4829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.12 0.00 0.00 0.00 -0.01 -0.01 0.02 2 8 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.09 0.04 -0.06 0.02 0.00 0.00 0.02 0.01 -0.01 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 0.02 0.01 -0.01 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 0.01 0.01 -0.04 -0.02 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 0.02 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.10 -0.07 -0.10 12 6 -0.02 0.04 0.01 0.00 0.01 0.01 0.01 -0.05 -0.04 13 6 0.00 -0.02 0.03 0.00 0.00 -0.01 0.01 0.05 0.05 14 6 0.00 0.00 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.13 0.06 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 17 1 0.48 0.20 -0.43 -0.01 0.01 0.00 0.07 0.00 -0.06 18 1 0.32 0.10 -0.48 -0.02 -0.01 0.02 0.06 0.00 -0.05 19 1 0.02 0.03 -0.08 -0.08 -0.05 0.07 0.00 0.00 0.00 20 1 -0.04 -0.02 -0.01 0.27 0.09 -0.05 0.00 -0.01 0.00 21 1 -0.02 -0.10 0.09 0.03 0.03 -0.02 -0.01 -0.02 0.02 22 1 0.00 0.02 -0.02 0.05 0.07 -0.01 -0.01 -0.03 0.02 23 1 -0.06 -0.03 0.00 -0.01 -0.03 -0.02 0.30 0.42 0.18 24 1 -0.05 -0.04 0.02 -0.03 0.00 -0.02 0.44 0.06 0.21 25 1 0.00 -0.02 -0.04 -0.01 -0.01 -0.03 0.20 0.17 0.49 26 1 0.03 -0.09 -0.15 0.01 -0.02 -0.03 0.02 0.11 0.13 27 1 0.05 -0.18 -0.03 0.00 -0.03 -0.01 0.04 0.14 0.11 28 1 0.11 -0.14 -0.01 0.02 -0.02 -0.01 -0.13 0.08 0.05 29 1 0.01 -0.01 0.00 -0.20 0.39 -0.35 -0.02 0.03 -0.03 30 1 0.00 0.00 0.00 0.04 0.54 0.00 0.00 0.05 0.00 31 1 0.00 0.00 0.00 0.17 0.35 -0.23 0.01 0.03 -0.02 32 1 0.00 0.00 0.00 -0.08 0.11 0.02 -0.01 0.01 0.00 33 1 0.00 0.00 0.00 -0.10 -0.02 0.03 -0.01 0.00 0.00 34 1 0.00 0.00 0.00 -0.08 0.08 -0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.04 -0.03 -0.01 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 40 8 0.01 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 41 1 -0.01 -0.01 0.00 0.04 0.02 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 0.01 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 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.01 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 0.00 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 0.00 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 0.00 130 131 132 A A A Frequencies -- 1419.0009 1425.7921 1432.7916 Red. masses -- 1.4032 1.2985 1.3171 Frc consts -- 1.6648 1.5552 1.5930 IR Inten -- 54.3730 48.8817 2.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.02 4 8 0.00 -0.01 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 0.01 0.01 0.02 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 0.03 0.01 -0.01 -0.07 -0.02 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.09 0.04 10 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.02 11 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.03 -0.03 -0.01 0.04 -0.01 -0.01 15 6 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.01 0.02 -0.02 16 6 0.00 0.00 0.00 -0.13 0.05 0.03 -0.04 0.01 0.01 17 1 0.10 0.04 -0.09 0.00 -0.01 0.00 0.01 0.00 0.00 18 1 0.04 0.01 -0.07 0.02 0.00 -0.01 0.02 0.01 -0.04 19 1 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 0.02 -0.08 20 1 -0.03 0.00 0.02 -0.20 -0.05 0.07 0.44 0.22 -0.02 21 1 0.00 -0.02 0.02 -0.01 0.01 0.00 0.29 0.27 -0.18 22 1 0.00 0.01 -0.01 -0.03 -0.03 -0.01 0.31 0.55 -0.18 23 1 -0.27 -0.15 0.03 0.00 0.00 0.00 0.03 0.01 0.00 24 1 -0.15 -0.04 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.17 0.09 -0.24 0.00 0.00 0.00 0.02 -0.02 0.02 26 1 -0.17 0.23 0.42 0.00 -0.01 -0.01 0.00 0.01 0.01 27 1 -0.06 0.49 0.12 0.00 -0.01 0.00 0.00 0.02 0.01 28 1 -0.34 0.26 0.14 0.01 -0.01 0.00 -0.01 0.01 0.01 29 1 0.00 0.02 -0.02 0.01 0.09 -0.25 -0.01 -0.04 0.10 30 1 0.00 0.03 0.00 0.12 0.24 0.01 0.04 -0.16 0.00 31 1 0.00 0.01 -0.01 0.01 0.09 -0.10 0.02 -0.01 0.11 32 1 0.00 0.00 0.00 0.35 -0.31 -0.32 0.08 -0.06 -0.09 33 1 0.00 0.00 0.00 0.37 0.03 -0.12 0.07 0.01 -0.02 34 1 0.01 0.00 0.00 0.51 -0.07 0.11 0.13 0.00 0.03 35 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 39 6 -0.01 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.02 40 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 41 1 0.00 0.00 0.00 -0.08 -0.04 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 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 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1438.1760 1443.2705 1472.7233 Red. masses -- 2.4493 1.7930 1.0466 Frc consts -- 2.9848 2.2005 1.3374 IR Inten -- 22.5640 38.6200 0.4954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 2 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 -0.03 -0.07 -0.02 0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 -0.08 0.03 0.06 -0.10 0.00 0.00 0.00 6 8 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.07 0.04 -0.03 -0.09 -0.08 0.02 0.00 0.00 0.00 8 8 0.01 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 9 6 -0.07 -0.06 0.02 0.06 0.05 -0.01 0.00 0.00 0.00 10 8 0.02 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 14 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 15 6 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.00 0.00 0.00 16 6 0.05 -0.02 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 17 1 0.05 -0.08 -0.03 0.04 -0.04 -0.03 -0.01 0.00 0.01 18 1 0.15 0.03 -0.14 0.07 0.00 -0.04 -0.01 0.00 0.00 19 1 -0.03 -0.10 0.26 -0.12 -0.17 0.39 0.00 0.00 0.00 20 1 -0.42 0.01 0.31 0.64 0.19 -0.07 0.00 0.00 0.00 21 1 0.18 0.22 -0.16 -0.11 -0.15 0.12 0.00 0.01 0.00 22 1 0.17 0.38 -0.22 -0.11 -0.28 0.19 0.00 0.00 0.00 23 1 0.01 0.02 0.01 -0.02 0.01 0.02 -0.04 -0.21 -0.15 24 1 -0.01 -0.02 0.03 0.01 -0.01 0.02 0.18 0.29 -0.29 25 1 0.02 -0.03 0.01 -0.01 0.01 -0.01 -0.11 0.33 0.10 26 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.21 -0.26 27 1 0.01 0.00 0.01 0.01 0.00 0.01 0.25 0.12 0.36 28 1 0.00 -0.02 0.02 0.00 0.00 0.01 -0.18 -0.28 0.42 29 1 0.01 0.03 -0.06 -0.07 0.02 0.13 -0.01 0.01 0.00 30 1 -0.09 0.13 0.00 0.02 -0.16 0.00 0.01 -0.01 0.00 31 1 -0.03 0.00 -0.13 0.06 0.04 0.13 0.01 0.01 0.02 32 1 -0.12 0.10 0.12 0.04 0.00 -0.08 -0.01 0.02 -0.01 33 1 -0.11 -0.02 0.01 0.01 -0.01 -0.06 -0.01 -0.01 -0.03 34 1 -0.18 -0.01 -0.04 0.09 -0.03 0.02 0.01 -0.02 0.00 35 8 -0.04 0.04 -0.02 -0.02 0.02 -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 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.12 0.03 0.22 0.04 0.00 0.14 0.00 0.00 0.00 40 8 -0.02 -0.05 -0.10 -0.01 -0.03 -0.06 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 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 -0.01 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 0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1473.4986 1475.7709 1479.5326 Red. masses -- 1.0514 1.0565 1.0568 Frc consts -- 1.3449 1.3556 1.3630 IR Inten -- 2.2004 1.6348 6.5914 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 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 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 15 6 0.02 0.01 0.03 0.00 0.00 0.00 -0.03 0.01 0.01 16 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.01 0.03 -0.02 17 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 20 1 0.12 0.04 -0.03 -0.01 0.00 0.00 0.10 0.04 -0.01 21 1 0.02 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.02 0.01 22 1 0.00 0.00 0.04 0.01 0.02 0.02 0.01 0.01 0.04 23 1 -0.01 -0.01 0.00 -0.25 0.05 0.18 0.01 0.00 -0.01 24 1 0.02 0.01 -0.01 0.12 -0.05 0.17 0.00 0.00 -0.01 25 1 -0.01 0.02 0.00 -0.14 0.12 -0.15 0.00 0.00 0.00 26 1 0.02 -0.01 -0.02 0.57 0.23 -0.09 -0.01 -0.01 0.00 27 1 0.02 0.00 0.03 0.31 -0.32 0.25 0.00 0.01 0.00 28 1 -0.02 -0.01 0.02 -0.20 0.32 -0.02 0.00 -0.01 0.00 29 1 0.17 -0.21 0.03 0.00 0.01 -0.01 0.15 -0.04 -0.37 30 1 -0.32 0.15 0.00 0.02 0.00 0.00 0.43 0.09 0.01 31 1 -0.19 -0.12 -0.39 0.00 0.00 0.02 -0.08 -0.23 0.21 32 1 0.14 -0.33 0.13 -0.01 0.01 0.00 -0.05 -0.24 0.43 33 1 0.20 0.18 0.46 0.00 -0.01 -0.02 0.32 0.03 -0.04 34 1 -0.15 0.35 -0.04 0.00 -0.02 0.00 -0.30 -0.28 -0.06 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 0.01 0.01 0.00 37 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.01 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 0.02 0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 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 -0.01 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 0.00 0.00 -0.01 0.00 0.00 47 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.03 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 -0.01 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 62 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 63 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 139 140 141 A A A Frequencies -- 1488.4473 1490.5041 1492.8836 Red. masses -- 2.2360 1.1022 1.1056 Frc consts -- 2.9187 1.4428 1.4518 IR Inten -- 27.6288 12.4400 6.4727 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 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 -0.01 -0.04 0.00 -0.05 0.02 -0.01 0.04 10 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.02 13 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.04 -0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.02 0.01 -0.01 0.02 0.01 0.00 -0.01 0.00 18 1 -0.02 0.01 -0.01 -0.02 0.01 -0.01 0.02 0.01 -0.02 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.01 0.01 0.00 -0.05 -0.01 0.01 0.03 0.01 -0.01 21 1 0.12 -0.06 0.05 0.47 -0.24 0.20 -0.31 0.18 -0.15 22 1 0.02 0.05 0.13 0.06 0.21 0.52 -0.02 -0.11 -0.37 23 1 -0.02 -0.01 0.01 -0.22 -0.04 0.09 -0.35 -0.02 0.18 24 1 0.03 0.02 0.00 0.24 0.11 0.02 0.35 0.11 0.10 25 1 -0.02 0.03 0.00 -0.16 0.27 -0.04 -0.24 0.38 -0.09 26 1 -0.01 0.00 0.01 -0.12 0.00 0.07 -0.16 -0.01 0.08 27 1 -0.02 0.00 -0.02 -0.14 0.01 -0.17 -0.17 0.01 -0.20 28 1 0.02 0.00 -0.02 0.13 -0.02 -0.13 0.17 -0.04 -0.14 29 1 0.05 -0.04 -0.06 0.01 -0.01 -0.01 -0.03 0.02 0.04 30 1 0.03 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 0.00 31 1 -0.04 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 0.04 0.00 32 1 0.00 -0.01 0.00 -0.01 0.04 -0.04 0.00 -0.04 0.05 33 1 0.00 0.01 0.01 -0.04 -0.01 -0.02 0.05 0.01 0.01 34 1 0.00 0.01 0.00 0.03 0.00 0.01 -0.04 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.05 0.03 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 38 6 0.04 0.01 0.01 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 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 42 6 -0.01 0.13 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 43 6 -0.07 -0.05 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 44 6 0.06 -0.05 0.04 -0.01 0.01 -0.01 0.01 0.00 0.00 45 6 0.11 0.00 0.06 -0.01 0.00 -0.01 0.01 0.00 0.01 46 1 0.14 -0.16 0.09 -0.02 0.02 -0.01 0.01 -0.01 0.01 47 6 -0.11 -0.01 -0.06 0.01 0.00 0.01 -0.01 0.00 -0.01 48 1 -0.03 -0.15 -0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 49 6 0.00 0.10 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 50 1 -0.16 -0.25 -0.07 0.03 0.04 0.01 -0.02 -0.03 -0.01 51 1 0.27 -0.20 0.17 -0.03 0.03 -0.02 0.02 -0.02 0.01 52 1 0.05 -0.50 0.07 -0.01 0.07 -0.01 0.00 -0.05 0.01 53 6 -0.02 -0.04 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 54 6 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 55 6 0.05 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 56 6 0.06 0.03 0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 57 1 0.01 0.03 -0.07 0.01 0.00 0.00 -0.01 -0.01 0.01 58 6 -0.05 -0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 59 1 -0.04 0.02 -0.17 0.00 0.00 0.00 0.00 -0.01 0.02 60 6 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 61 1 -0.11 -0.01 -0.28 0.00 0.00 0.01 0.01 0.00 0.03 62 1 0.11 0.10 -0.05 0.00 0.00 0.00 -0.02 -0.02 0.00 63 1 0.10 0.15 -0.27 0.00 0.00 0.00 -0.01 -0.02 0.03 142 143 144 A A A Frequencies -- 1494.6669 1496.2343 1498.6068 Red. masses -- 1.9302 1.0602 1.1546 Frc consts -- 2.5406 1.3984 1.5278 IR Inten -- 14.4088 13.8590 9.7058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.01 0.00 0.01 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 0.00 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 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 10 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 13 6 0.01 -0.01 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 14 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.04 0.01 -0.04 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 16 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 17 1 0.00 0.01 0.00 -0.02 -0.15 -0.02 0.00 0.01 0.00 18 1 0.00 0.01 -0.02 0.11 -0.07 0.10 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 20 1 0.03 0.02 0.01 -0.01 0.00 0.00 -0.10 -0.04 0.01 21 1 -0.13 0.08 -0.06 0.04 -0.02 0.02 0.04 -0.02 0.01 22 1 -0.01 -0.05 -0.15 0.01 0.03 0.04 0.00 0.01 0.04 23 1 -0.06 0.00 0.03 -0.18 0.27 0.33 0.01 0.00 0.00 24 1 0.05 0.01 0.02 -0.02 -0.30 0.43 -0.02 -0.01 0.00 25 1 -0.04 0.06 -0.02 -0.05 -0.19 -0.25 0.01 -0.02 0.00 26 1 -0.02 0.00 0.01 -0.19 -0.23 -0.17 0.01 0.00 0.00 27 1 -0.02 0.00 -0.03 0.05 0.20 0.16 0.01 0.00 0.01 28 1 0.02 -0.01 -0.02 -0.04 -0.29 0.27 -0.01 0.00 0.01 29 1 0.08 -0.01 -0.19 0.00 0.00 0.00 -0.29 0.20 0.35 30 1 0.25 0.02 0.00 0.01 0.00 0.00 -0.25 -0.18 0.00 31 1 -0.04 -0.14 0.16 0.00 0.00 0.01 0.22 0.37 -0.02 32 1 0.04 0.04 -0.12 0.00 0.00 -0.01 -0.01 -0.24 0.32 33 1 -0.11 0.02 0.11 -0.01 0.00 0.01 0.33 0.02 -0.08 34 1 0.06 0.18 0.00 0.00 0.01 0.00 -0.21 -0.26 -0.03 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 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 -0.11 -0.08 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.02 38 6 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 -0.11 -0.07 -0.04 0.00 0.00 0.00 -0.07 -0.04 -0.01 42 6 0.00 -0.08 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 43 6 0.03 0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.00 44 6 -0.05 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 45 6 -0.06 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 46 1 -0.03 0.08 -0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 47 6 0.05 0.02 0.03 0.00 0.00 0.00 0.01 0.00 0.01 48 1 0.07 0.13 0.04 0.00 0.00 0.00 0.02 0.03 0.00 49 6 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.13 0.17 0.06 0.00 0.00 0.00 0.02 0.03 0.01 51 1 -0.10 0.10 -0.06 0.00 0.00 0.00 -0.02 0.02 -0.01 52 1 -0.02 0.29 -0.04 0.00 0.00 0.00 -0.01 0.06 -0.01 53 6 -0.04 -0.06 0.09 0.00 0.00 0.00 -0.01 -0.02 0.03 54 6 -0.03 0.00 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.02 55 6 0.06 0.05 0.01 0.00 0.00 0.00 0.02 0.01 0.00 56 6 0.08 0.04 0.06 0.00 0.00 0.00 0.02 0.01 0.02 57 1 0.09 0.09 -0.07 0.00 0.00 0.00 0.03 0.03 -0.02 58 6 -0.06 -0.03 -0.06 0.00 0.00 0.00 -0.02 -0.01 -0.02 59 1 -0.02 0.03 -0.17 0.00 0.00 0.00 -0.01 0.01 -0.05 60 6 -0.04 -0.05 0.07 0.00 0.00 0.00 -0.01 -0.01 0.02 61 1 -0.10 0.01 -0.30 0.00 0.00 0.00 -0.03 0.00 -0.09 62 1 0.19 0.16 -0.04 0.00 0.00 0.00 0.06 0.05 -0.01 63 1 0.14 0.20 -0.34 0.00 0.00 0.00 0.04 0.06 -0.10 145 146 147 A A A Frequencies -- 1501.8224 1516.5082 1536.2658 Red. masses -- 1.0845 1.0903 2.2013 Frc consts -- 1.4412 1.4774 3.0610 IR Inten -- 13.7966 1.4543 12.3038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.06 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 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 0.02 0.00 -0.01 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 -0.01 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 -0.01 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 0.01 -0.02 0.00 0.00 0.00 14 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.07 0.63 0.22 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 -0.56 0.26 -0.32 0.01 0.00 0.00 19 1 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 20 1 -0.11 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.04 -0.01 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 22 1 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 -0.04 0.09 0.10 0.00 0.00 0.00 24 1 0.00 0.01 -0.01 0.02 -0.07 0.12 0.00 0.00 0.00 25 1 0.01 0.00 0.01 -0.02 -0.03 -0.05 0.00 0.00 0.00 26 1 0.01 0.01 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.03 0.02 0.05 0.00 0.00 0.00 28 1 0.00 0.01 0.00 -0.02 -0.04 0.06 0.00 0.00 0.00 29 1 -0.21 0.27 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 30 1 0.31 -0.22 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 31 1 0.21 0.15 0.40 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.16 -0.19 -0.05 0.00 0.00 0.00 0.00 -0.01 0.02 33 1 0.00 0.14 0.43 0.00 0.00 0.00 0.02 0.00 -0.02 34 1 -0.06 0.44 -0.02 0.00 0.00 0.00 -0.01 -0.02 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 -0.03 -0.04 0.02 37 1 0.02 0.01 0.01 0.01 0.00 0.00 0.12 0.08 0.07 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 39 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 41 1 0.05 0.03 0.01 0.00 0.00 0.00 -0.08 -0.02 -0.03 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.05 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.06 -0.03 44 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.02 45 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.08 -0.03 46 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.23 -0.05 0.13 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.07 -0.04 48 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.26 0.19 0.14 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.01 0.04 50 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.25 0.19 0.12 51 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.26 -0.07 0.15 52 1 0.00 -0.04 0.01 0.00 0.00 0.00 0.07 0.07 0.03 53 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.08 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.06 -0.01 55 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.08 56 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.10 57 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.29 -0.22 -0.06 58 6 0.01 0.00 0.01 0.00 0.00 0.00 0.09 0.07 0.00 59 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.16 -0.08 -0.22 60 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 -0.07 61 1 0.01 0.00 0.04 0.00 0.00 0.01 -0.16 -0.06 -0.22 62 1 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.30 -0.22 -0.05 63 1 -0.02 -0.03 0.04 0.00 -0.01 0.01 -0.10 -0.09 0.03 148 149 150 A A A Frequencies -- 1544.6667 1630.0373 1650.1638 Red. masses -- 2.3779 4.6417 5.6249 Frc consts -- 3.3428 7.2665 9.0244 IR Inten -- 13.9197 235.6732 0.7412 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 0.01 0.02 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 0.01 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 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 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 0.00 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 0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 36 6 0.03 0.01 0.02 0.24 0.22 0.03 -0.04 -0.03 0.01 37 1 0.02 0.00 0.03 -0.40 -0.20 -0.11 0.15 0.08 0.04 38 6 0.04 0.02 0.02 -0.24 -0.18 -0.01 0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 41 1 0.01 0.00 0.01 0.33 0.23 0.16 0.08 0.05 0.03 42 6 -0.10 -0.02 -0.06 0.07 -0.03 0.03 -0.03 0.23 -0.04 43 6 0.05 -0.06 0.03 -0.02 0.04 -0.01 0.10 -0.14 0.07 44 6 0.03 0.08 0.01 0.05 0.05 0.03 -0.05 -0.15 -0.01 45 6 0.07 0.09 0.03 -0.04 -0.08 -0.01 0.03 0.17 0.00 46 1 -0.28 0.07 -0.15 0.13 -0.02 0.04 -0.24 0.00 -0.12 47 6 0.09 -0.07 0.05 -0.03 -0.04 -0.01 -0.07 0.16 -0.05 48 1 -0.25 -0.16 -0.13 -0.06 -0.06 -0.04 0.18 0.03 0.10 49 6 -0.07 -0.01 -0.04 0.02 0.11 0.00 0.03 -0.30 0.04 50 1 -0.25 -0.18 -0.12 0.10 0.03 0.05 -0.17 0.03 -0.10 51 1 -0.29 0.10 -0.17 0.02 -0.08 0.02 0.16 0.07 0.08 52 1 -0.09 -0.01 -0.05 0.05 -0.16 0.04 -0.03 0.38 -0.05 53 6 -0.08 -0.05 -0.07 -0.04 -0.01 -0.12 0.07 0.10 -0.14 54 6 0.06 0.05 -0.03 -0.08 -0.07 0.01 -0.08 -0.08 0.05 55 6 0.00 -0.02 0.08 0.01 -0.01 0.10 0.01 -0.03 0.13 56 6 0.03 -0.01 0.10 0.05 0.05 -0.04 0.01 0.04 -0.12 57 1 -0.24 -0.18 -0.07 0.11 0.08 0.03 0.13 0.08 0.09 58 6 0.09 0.07 -0.01 0.08 0.08 -0.06 0.06 0.07 -0.08 59 1 -0.17 -0.08 -0.27 -0.13 -0.07 -0.21 -0.12 -0.07 -0.13 60 6 -0.05 -0.03 -0.04 -0.08 -0.10 0.13 -0.07 -0.10 0.17 61 1 -0.16 -0.05 -0.26 0.06 0.06 -0.06 0.12 0.08 0.06 62 1 -0.27 -0.19 -0.06 -0.10 -0.05 -0.09 -0.08 -0.03 -0.11 63 1 -0.07 -0.04 -0.04 0.08 0.12 -0.23 0.11 0.14 -0.22 151 152 153 A A A Frequencies -- 1657.8670 1672.7770 1678.3829 Red. masses -- 5.4262 5.7167 5.8540 Frc consts -- 8.7870 9.4248 9.7159 IR Inten -- 133.7722 55.4433 3.2284 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -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 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.16 0.16 -0.01 0.03 0.01 0.02 -0.03 -0.03 0.00 37 1 -0.36 -0.20 -0.13 -0.03 0.00 0.03 0.07 0.03 0.02 38 6 -0.15 -0.14 0.01 -0.01 0.00 0.00 0.06 0.04 0.02 39 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.25 0.13 0.12 0.02 0.03 0.01 -0.03 -0.06 -0.02 42 6 0.00 0.17 -0.03 0.03 -0.01 0.02 -0.20 -0.05 -0.10 43 6 0.08 -0.09 0.05 -0.04 0.01 -0.02 0.26 -0.03 0.14 44 6 0.00 -0.09 0.01 -0.04 -0.01 -0.02 0.26 0.14 0.13 45 6 -0.01 0.09 -0.01 0.04 0.01 0.02 -0.23 -0.12 -0.12 46 1 -0.13 0.00 -0.09 0.05 -0.03 0.03 -0.26 0.21 -0.15 47 6 -0.08 0.10 -0.05 0.04 -0.01 0.02 -0.24 0.02 -0.13 48 1 0.10 -0.03 0.05 0.03 0.05 0.01 -0.25 -0.33 -0.12 49 6 0.03 -0.18 0.03 -0.02 0.00 -0.01 0.12 0.05 0.06 50 1 -0.09 0.04 -0.05 -0.02 -0.04 -0.01 0.18 0.24 0.08 51 1 0.14 0.01 0.07 -0.04 0.03 -0.03 0.19 -0.20 0.12 52 1 0.00 0.22 -0.02 -0.02 -0.01 -0.01 0.14 -0.02 0.08 53 6 -0.12 -0.15 0.15 -0.14 -0.08 -0.12 -0.02 -0.01 -0.02 54 6 0.09 0.10 -0.07 0.23 0.16 0.10 0.04 0.02 0.02 55 6 0.01 0.04 -0.13 0.18 0.09 0.24 0.03 0.01 0.04 56 6 -0.01 -0.05 0.14 -0.17 -0.07 -0.22 -0.03 -0.01 -0.04 57 1 -0.14 -0.09 -0.11 -0.29 -0.25 0.05 -0.05 -0.04 0.01 58 6 -0.07 -0.08 0.08 -0.22 -0.15 -0.11 -0.03 -0.02 -0.02 59 1 0.11 0.06 0.05 -0.11 0.00 -0.40 -0.02 0.00 -0.06 60 6 0.07 0.11 -0.18 0.09 0.05 0.09 0.01 0.01 0.02 61 1 -0.13 -0.08 -0.08 0.08 -0.02 0.31 0.02 0.00 0.05 62 1 0.10 0.04 0.11 0.24 0.21 -0.07 0.03 0.03 -0.01 63 1 -0.10 -0.14 0.22 0.12 0.07 0.08 0.02 0.01 0.01 154 155 156 A A A Frequencies -- 3056.3202 3057.9908 3064.5886 Red. masses -- 1.0775 1.0356 1.0354 Frc consts -- 5.9300 5.7057 5.7296 IR Inten -- 6.6108 15.1235 17.7266 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 -0.01 0.03 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 0.02 -0.05 0.03 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 -0.02 0.01 -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 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.02 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 0.02 -0.01 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 0.01 0.00 0.01 0.01 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 19 1 0.15 -0.36 -0.12 -0.01 0.03 0.01 0.01 -0.03 -0.01 20 1 -0.29 0.66 -0.35 0.02 -0.05 0.03 0.00 0.01 0.00 21 1 -0.01 0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.24 -0.13 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.03 0.03 0.19 -0.37 0.37 0.06 -0.11 0.11 24 1 -0.02 0.03 0.02 -0.24 0.39 0.25 -0.07 0.12 0.08 25 1 0.04 0.02 -0.03 0.43 0.20 -0.30 0.13 0.06 -0.09 26 1 0.00 0.01 -0.01 -0.06 0.12 -0.11 0.20 -0.37 0.35 27 1 -0.01 0.00 0.01 -0.13 -0.06 0.10 0.41 0.19 -0.32 28 1 0.01 0.00 0.01 0.12 0.07 0.09 -0.39 -0.22 -0.31 29 1 -0.14 -0.09 -0.05 0.01 0.01 0.01 0.04 0.03 0.01 30 1 0.00 0.01 0.17 0.00 0.00 -0.02 0.00 0.00 -0.05 31 1 0.18 -0.10 -0.06 -0.02 0.01 0.01 -0.04 0.02 0.01 32 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -- 3064.9580 3070.7790 3078.4121 Red. masses -- 1.0442 1.0762 1.0396 Frc consts -- 5.7797 5.9793 5.8044 IR Inten -- 13.4440 29.9675 19.7953 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 0.01 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 0.01 -0.03 -0.01 0.02 -0.06 -0.02 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 0.01 0.00 0.01 -0.02 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 -0.03 0.01 -0.01 0.01 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 0.04 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.02 18 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.07 -0.03 19 1 -0.14 0.34 0.11 -0.28 0.67 0.22 -0.01 0.03 0.01 20 1 0.04 -0.11 0.06 -0.11 0.25 -0.14 -0.02 0.04 -0.02 21 1 0.00 -0.01 -0.02 -0.03 0.12 0.15 0.01 -0.04 -0.06 22 1 -0.05 0.03 0.00 0.41 -0.22 0.01 -0.13 0.07 0.00 23 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.40 -0.28 -0.16 0.11 0.08 0.05 -0.06 -0.04 -0.02 30 1 -0.01 0.05 0.57 0.00 -0.01 -0.16 0.00 0.01 0.08 31 1 0.39 -0.21 -0.14 -0.09 0.05 0.03 0.07 -0.04 -0.02 32 1 0.06 0.05 0.04 -0.04 -0.03 -0.02 -0.43 -0.33 -0.26 33 1 0.00 -0.05 0.02 0.00 0.03 -0.01 -0.02 0.39 -0.14 34 1 0.01 0.00 -0.09 -0.01 0.00 0.05 -0.08 0.00 0.63 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 -0.01 0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 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 -- 3079.0212 3081.5676 3142.5266 Red. masses -- 1.0646 1.0702 1.1036 Frc consts -- 5.9465 5.9878 6.4210 IR Inten -- 27.0368 116.8075 12.6259 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 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 -0.01 0.02 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.03 -0.02 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 -0.05 0.01 -0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 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 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.26 0.02 -0.25 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.23 0.81 0.37 -0.01 -0.03 -0.01 0.00 0.01 0.00 19 1 0.01 -0.02 -0.01 0.11 -0.27 -0.09 0.00 0.00 0.00 20 1 0.01 -0.02 0.01 0.17 -0.39 0.21 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.04 0.21 0.27 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.63 -0.33 0.02 -0.01 0.00 0.00 23 1 0.01 -0.02 0.02 0.00 0.01 -0.01 0.25 -0.47 0.48 24 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.06 -0.08 -0.07 25 1 0.04 0.02 -0.02 -0.01 0.00 0.01 -0.47 -0.21 0.31 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.14 27 1 0.01 0.00 0.00 0.00 0.00 0.00 0.17 0.07 -0.13 28 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 -0.01 0.00 -0.07 -0.05 -0.03 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.01 0.10 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 32 1 -0.04 -0.03 -0.02 -0.07 -0.05 -0.04 0.00 0.00 0.00 33 1 0.00 0.03 -0.01 0.00 0.06 -0.02 0.00 0.00 0.00 34 1 -0.01 0.00 0.05 -0.01 0.00 0.10 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3146.4498 3147.1052 3148.7027 Red. masses -- 1.1034 1.1016 1.1035 Frc consts -- 6.4359 6.4283 6.4461 IR Inten -- 7.6870 13.7617 24.1162 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 0.04 -0.06 -0.06 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 0.07 -0.05 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 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 -0.05 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.03 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 -0.03 0.00 -0.03 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 0.00 20 1 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 21 1 0.00 -0.02 -0.03 -0.08 0.55 0.72 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 -0.35 0.18 -0.02 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.09 0.19 -0.21 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.62 0.39 25 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.35 -0.17 0.24 26 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.03 27 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 0.04 -0.07 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.05 29 1 0.55 0.39 0.20 0.04 0.03 0.01 0.00 0.00 0.00 30 1 -0.02 0.04 0.59 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.04 -0.03 -0.03 0.04 -0.02 -0.01 0.00 0.00 0.00 32 1 -0.20 -0.15 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 0.00 -0.27 0.00 0.00 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 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 0.01 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 0.01 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 -- 3151.9536 3152.0568 3155.4426 Red. masses -- 1.1030 1.1026 1.1025 Frc consts -- 6.4561 6.4545 6.4679 IR Inten -- 41.5858 32.8830 34.3124 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 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.06 0.06 0.00 0.01 -0.01 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 -0.01 0.00 0.00 -0.08 0.02 0.04 -0.01 -0.02 -0.03 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.02 -0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.02 -0.06 0.03 -0.01 0.01 -0.01 21 1 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 0.00 0.01 22 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 23 1 -0.07 0.13 -0.13 0.01 -0.01 0.01 0.00 0.00 0.00 24 1 0.03 -0.06 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 25 1 0.20 0.09 -0.14 -0.02 -0.01 0.01 0.00 0.00 0.00 26 1 -0.24 0.43 -0.40 0.02 -0.04 0.04 0.00 0.00 0.00 27 1 0.51 0.22 -0.39 -0.05 -0.02 0.04 0.00 0.00 0.00 28 1 0.04 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.02 0.02 0.01 0.26 0.20 0.11 0.19 0.13 0.07 30 1 0.00 0.00 -0.04 -0.01 -0.03 -0.38 -0.01 0.02 0.32 31 1 0.07 -0.04 -0.02 0.70 -0.38 -0.23 -0.11 0.06 0.03 32 1 0.01 0.01 0.00 0.09 0.07 0.05 0.47 0.35 0.26 33 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.05 0.00 34 1 0.00 0.00 0.01 -0.01 0.00 0.11 -0.09 -0.01 0.63 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 0.00 169 170 171 A A A Frequencies -- 3155.9610 3169.2010 3174.7592 Red. masses -- 1.1044 1.1021 1.0895 Frc consts -- 6.4809 6.5217 6.4702 IR Inten -- 30.7474 9.7542 15.2541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.07 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 -0.01 -0.05 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 0.67 -0.10 0.64 0.01 0.00 0.01 18 1 0.00 0.01 0.00 0.08 0.31 0.13 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 -0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 24 1 0.03 -0.05 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 25 1 0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.15 -0.32 0.29 0.00 0.01 -0.01 0.00 0.00 0.00 27 1 0.25 0.11 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.57 0.34 0.46 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 0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.07 37 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.12 -0.44 0.87 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.06 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 -0.01 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 0.04 0.12 0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 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 0.02 -0.04 0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 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 0.02 0.00 0.01 -0.03 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 -0.01 -0.01 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 0.00 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 -- 3183.9201 3187.3465 3190.1522 Red. masses -- 1.1005 1.0861 1.0877 Frc consts -- 6.5733 6.5010 6.5218 IR Inten -- 23.5344 2.3634 4.9575 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 -0.02 -0.08 0.03 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 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 0.01 0.01 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 0.24 0.17 0.15 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.06 0.85 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.03 -0.01 -0.26 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 0.01 0.00 0.00 0.00 37 1 0.00 0.01 -0.02 -0.01 0.05 -0.09 0.01 -0.01 0.03 38 6 0.00 0.00 0.01 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 -0.01 0.04 -0.06 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 -0.01 -0.04 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.02 0.04 -0.02 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.17 0.47 0.07 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.05 -0.07 0.03 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.27 -0.42 0.18 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.15 0.39 0.05 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 -0.44 -0.07 -0.24 0.01 0.00 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 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 -0.02 -0.02 0.02 57 1 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.18 0.75 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 59 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.06 0.06 -0.04 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.29 -0.19 62 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.05 0.25 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.14 -0.19 175 176 177 A A A Frequencies -- 3193.5385 3195.6817 3202.8168 Red. masses -- 1.0894 1.0885 1.0937 Frc consts -- 6.5461 6.5493 6.6103 IR Inten -- 5.9556 0.3529 36.4885 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 0.00 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 -0.01 -0.01 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.04 -0.08 0.00 0.00 -0.01 -0.01 0.02 -0.03 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 -0.02 0.03 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 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.01 44 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 45 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.02 46 1 0.21 0.59 0.08 0.00 0.01 0.00 0.16 0.45 0.07 47 6 0.02 0.05 0.01 0.00 0.00 0.00 -0.02 -0.05 0.00 48 1 -0.07 0.10 -0.04 0.00 0.00 0.00 0.08 -0.12 0.05 49 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.02 50 1 0.12 -0.19 0.08 0.01 -0.01 0.00 -0.26 0.39 -0.17 51 1 -0.22 -0.57 -0.07 -0.01 -0.01 0.00 0.19 0.50 0.06 52 1 0.33 0.06 0.17 0.01 0.00 0.00 0.38 0.06 0.20 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 -0.01 0.04 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.03 0.11 -0.46 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.21 0.20 -0.13 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.03 0.02 0.03 0.00 0.00 0.00 61 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 -0.02 0.03 -0.14 0.62 0.00 0.00 0.00 63 1 0.01 0.01 0.01 -0.36 -0.20 -0.29 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3205.0917 3213.7493 3214.5364 Red. masses -- 1.0917 1.0955 1.0981 Frc consts -- 6.6078 6.6662 6.6857 IR Inten -- 16.2480 29.1250 23.1600 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 0.00 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 0.01 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 -0.01 0.00 0.00 0.01 -0.01 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 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 38 6 0.00 0.00 0.00 0.00 0.00 -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 -0.01 0.03 -0.04 0.01 -0.05 0.09 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 0.01 0.02 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.02 46 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 -0.27 -0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.16 0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 50 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.32 -0.49 0.21 51 1 0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.26 0.03 52 1 0.00 0.00 0.00 0.02 0.00 0.01 0.54 0.09 0.29 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.01 0.03 0.00 0.00 0.02 0.00 0.00 0.00 55 6 0.03 0.03 -0.02 -0.04 -0.04 0.02 0.00 0.00 0.00 56 6 -0.03 -0.03 0.01 -0.03 -0.03 0.02 0.00 0.00 0.00 57 1 -0.02 0.07 -0.29 -0.01 0.05 -0.21 0.00 0.00 0.01 58 6 0.00 -0.01 0.03 0.00 0.00 0.03 0.00 0.00 0.00 59 1 -0.33 -0.32 0.21 0.44 0.42 -0.27 -0.02 -0.02 0.01 60 6 0.03 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 1 0.30 0.28 -0.18 0.37 0.36 -0.23 -0.01 -0.01 0.01 62 1 -0.02 0.09 -0.39 -0.02 0.07 -0.34 0.00 0.00 0.02 63 1 -0.38 -0.22 -0.30 0.15 0.09 0.13 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3220.7193 3225.4093 3232.8745 Red. masses -- 1.0994 1.0954 1.0874 Frc consts -- 6.7191 6.7139 6.6958 IR Inten -- 27.8957 32.1112 30.7348 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 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 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 0.00 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 0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 -0.02 0.00 0.00 0.01 0.01 -0.03 0.06 38 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.04 -0.07 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 -0.01 0.04 -0.06 0.01 -0.04 0.06 0.13 -0.50 0.83 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 0.05 -0.07 0.03 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 47 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.50 0.74 -0.32 0.04 -0.05 0.02 49 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.04 -0.06 0.03 0.00 0.01 0.00 51 1 0.00 -0.01 0.00 0.10 0.25 0.03 -0.01 -0.02 0.00 52 1 -0.01 0.00 0.00 0.09 0.01 0.05 -0.01 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 56 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.04 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.27 -0.26 0.16 -0.01 -0.01 0.01 -0.09 -0.09 0.06 60 6 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.33 0.32 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.02 -0.11 0.47 0.00 0.00 0.01 0.00 -0.01 0.03 63 1 0.39 0.22 0.31 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Molecular mass: 454.19915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99997 0.00310 -0.00674 Y -0.00342 0.99886 -0.04754 Z 0.00659 0.04756 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00843 0.00545 0.00493 Rotational constants (GHZ): 0.17567 0.11361 0.10265 1 imaginary frequencies ignored. Zero-point vibrational energy 1369119.4 (Joules/Mol) 327.22739 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.54 58.46 67.91 69.75 71.58 (Kelvin) 80.00 96.72 110.74 123.00 137.69 166.24 191.92 222.89 238.26 255.18 263.04 272.57 289.68 303.58 323.67 351.15 357.08 367.97 393.44 404.60 409.39 440.65 461.30 491.15 495.26 507.82 547.29 573.78 587.98 596.44 602.70 611.31 629.59 651.89 689.63 697.29 736.94 747.53 764.98 773.52 796.30 814.34 884.96 912.35 917.88 924.58 940.33 953.27 955.20 1013.39 1023.48 1040.74 1113.24 1126.59 1141.84 1191.21 1197.44 1211.28 1228.07 1245.73 1267.89 1269.65 1272.02 1279.86 1298.07 1316.83 1319.15 1350.72 1354.21 1381.95 1383.79 1396.30 1413.40 1433.59 1447.91 1452.01 1456.88 1457.78 1466.66 1468.31 1472.72 1477.64 1484.22 1493.39 1513.90 1525.82 1529.50 1559.50 1576.86 1602.31 1604.44 1613.25 1631.45 1660.47 1680.03 1702.19 1705.82 1716.74 1725.69 1742.69 1745.19 1748.24 1760.59 1781.25 1788.00 1797.72 1812.30 1851.20 1868.35 1879.09 1889.22 1901.24 1918.83 1920.75 1930.49 1953.12 1955.38 1966.11 1975.94 1989.60 2007.80 2027.27 2031.27 2041.62 2051.39 2061.46 2069.21 2076.54 2118.92 2120.03 2123.30 2128.71 2141.54 2144.50 2147.92 2150.49 2152.74 2156.16 2160.78 2181.91 2210.34 2222.43 2345.26 2374.21 2385.30 2406.75 2414.82 4397.36 4399.76 4409.25 4409.79 4418.16 4429.14 4430.02 4433.68 4521.39 4527.03 4527.98 4530.28 4534.95 4535.10 4539.97 4540.72 4559.77 4567.76 4580.95 4585.88 4589.91 4594.78 4597.87 4608.13 4611.41 4623.86 4625.00 4633.89 4640.64 4651.38 Zero-point correction= 0.521470 (Hartree/Particle) Thermal correction to Energy= 0.550840 Thermal correction to Enthalpy= 0.551784 Thermal correction to Gibbs Free Energy= 0.461769 Sum of electronic and zero-point Energies= -1534.627550 Sum of electronic and thermal Energies= -1534.598181 Sum of electronic and thermal Enthalpies= -1534.597236 Sum of electronic and thermal Free Energies= -1534.687252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.657 117.008 189.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.304 Vibrational 343.880 111.047 108.920 Vibration 1 0.593 1.986 7.210 Vibration 2 0.594 1.981 5.228 Vibration 3 0.595 1.979 4.931 Vibration 4 0.595 1.978 4.878 Vibration 5 0.595 1.978 4.827 Vibration 6 0.596 1.975 4.608 Vibration 7 0.598 1.970 4.233 Vibration 8 0.599 1.965 3.967 Vibration 9 0.601 1.959 3.761 Vibration 10 0.603 1.952 3.540 Vibration 11 0.608 1.937 3.174 Vibration 12 0.613 1.920 2.897 Vibration 13 0.620 1.897 2.611 Vibration 14 0.624 1.885 2.485 Vibration 15 0.628 1.870 2.356 Vibration 16 0.630 1.863 2.299 Vibration 17 0.633 1.854 2.233 Vibration 18 0.638 1.838 2.121 Vibration 19 0.643 1.824 2.035 Vibration 20 0.650 1.803 1.919 Vibration 21 0.659 1.773 1.773 Vibration 22 0.662 1.766 1.743 Vibration 23 0.666 1.753 1.691 Vibration 24 0.676 1.722 1.574 Vibration 25 0.681 1.708 1.526 Vibration 26 0.683 1.702 1.506 Vibration 27 0.697 1.662 1.382 Vibration 28 0.706 1.634 1.307 Vibration 29 0.721 1.593 1.206 Vibration 30 0.723 1.587 1.193 Vibration 31 0.729 1.569 1.153 Vibration 32 0.750 1.512 1.038 Vibration 33 0.765 1.473 0.967 Vibration 34 0.773 1.451 0.931 Vibration 35 0.778 1.439 0.911 Vibration 36 0.782 1.429 0.896 Vibration 37 0.787 1.416 0.876 Vibration 38 0.798 1.388 0.834 Vibration 39 0.812 1.354 0.787 Vibration 40 0.836 1.296 0.712 Vibration 41 0.841 1.284 0.698 Vibration 42 0.867 1.223 0.628 Vibration 43 0.875 1.207 0.611 Vibration 44 0.887 1.180 0.583 Vibration 45 0.893 1.167 0.570 Vibration 46 0.909 1.132 0.537 Vibration 47 0.922 1.105 0.512 Vibration 48 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.399638-212 -212.398334 -489.065237 Total V=0 0.288885D+28 27.460724 63.230654 Vib (Bot) 0.547797-228 -228.261380 -525.591251 Vib (Bot) 1 0.138411D+02 1.141170 2.627641 Vib (Bot) 2 0.509162D+01 0.706856 1.627597 Vib (Bot) 3 0.438101D+01 0.641574 1.477280 Vib (Bot) 4 0.426463D+01 0.629881 1.450355 Vib (Bot) 5 0.415505D+01 0.618577 1.424325 Vib (Bot) 6 0.371586D+01 0.570059 1.312609 Vib (Bot) 7 0.306902D+01 0.487000 1.121358 Vib (Bot) 8 0.267687D+01 0.427627 0.984648 Vib (Bot) 9 0.240681D+01 0.381441 0.878301 Vib (Bot) 10 0.214617D+01 0.331665 0.763687 Vib (Bot) 11 0.177052D+01 0.248101 0.571274 Vib (Bot) 12 0.152698D+01 0.183833 0.423292 Vib (Bot) 13 0.130699D+01 0.116272 0.267727 Vib (Bot) 14 0.121867D+01 0.085885 0.197758 Vib (Bot) 15 0.113350D+01 0.054421 0.125308 Vib (Bot) 16 0.109755D+01 0.040424 0.093079 Vib (Bot) 17 0.105667D+01 0.023939 0.055121 Vib (Bot) 18 0.989832D+00 -0.004439 -0.010220 Vib (Bot) 19 0.940927D+00 -0.026444 -0.060890 Vib (Bot) 20 0.877420D+00 -0.056792 -0.130769 Vib (Bot) 21 0.801900D+00 -0.095880 -0.220772 Vib (Bot) 22 0.787073D+00 -0.103985 -0.239434 Vib (Bot) 23 0.761033D+00 -0.118597 -0.273079 Vib (Bot) 24 0.705482D+00 -0.151514 -0.348874 Vib (Bot) 25 0.683255D+00 -0.165417 -0.380887 Vib (Bot) 26 0.674061D+00 -0.171301 -0.394434 Vib (Bot) 27 0.618747D+00 -0.208487 -0.480059 Vib (Bot) 28 0.586098D+00 -0.232029 -0.534268 Vib (Bot) 29 0.543477D+00 -0.264819 -0.609768 Vib (Bot) 30 0.537985D+00 -0.269230 -0.619925 Vib (Bot) 31 0.521725D+00 -0.282558 -0.650615 Vib (Bot) 32 0.475189D+00 -0.323134 -0.744043 Vib (Bot) 33 0.447325D+00 -0.349377 -0.804471 Vib (Bot) 34 0.433361D+00 -0.363150 -0.836184 Vib (Bot) 35 0.425331D+00 -0.371273 -0.854888 Vib (Bot) 36 0.419525D+00 -0.377242 -0.868633 Vib (Bot) 37 0.411720D+00 -0.385398 -0.887412 Vib (Bot) 38 0.395817D+00 -0.402506 -0.926804 Vib (Bot) 39 0.377540D+00 -0.423037 -0.974078 Vib (Bot) 40 0.349129D+00 -0.457015 -1.052315 Vib (Bot) 41 0.343720D+00 -0.463795 -1.067928 Vib (Bot) 42 0.317386D+00 -0.498412 -1.147635 Vib (Bot) 43 0.310798D+00 -0.507521 -1.168611 Vib (Bot) 44 0.300322D+00 -0.522413 -1.202900 Vib (Bot) 45 0.295359D+00 -0.529650 -1.219564 Vib (Bot) 46 0.282607D+00 -0.548817 -1.263698 Vib (Bot) 47 0.272993D+00 -0.563848 -1.298308 Vib (Bot) 48 0.238995D+00 -0.621612 -1.431313 Vib (V=0) 0.395984D+12 11.597678 26.704640 Vib (V=0) 1 0.143501D+02 1.156855 2.663758 Vib (V=0) 2 0.561612D+01 0.749436 1.725640 Vib (V=0) 3 0.490945D+01 0.691033 1.591162 Vib (V=0) 4 0.479384D+01 0.680683 1.567331 Vib (V=0) 5 0.468503D+01 0.670712 1.544372 Vib (V=0) 6 0.424934D+01 0.628322 1.446765 Vib (V=0) 7 0.360948D+01 0.557445 1.283564 Vib (V=0) 8 0.322317D+01 0.508283 1.170364 Vib (V=0) 9 0.295819D+01 0.471027 1.084579 Vib (V=0) 10 0.270365D+01 0.431950 0.994602 Vib (V=0) 11 0.233977D+01 0.369173 0.850052 Vib (V=0) 12 0.210676D+01 0.323614 0.745150 Vib (V=0) 13 0.189937D+01 0.278609 0.641520 Vib (V=0) 14 0.181725D+01 0.259415 0.597325 Vib (V=0) 15 0.173888D+01 0.240269 0.553240 Vib (V=0) 16 0.170607D+01 0.231998 0.534194 Vib (V=0) 17 0.166899D+01 0.222455 0.512222 Vib (V=0) 18 0.160895D+01 0.206542 0.475581 Vib (V=0) 19 0.156552D+01 0.194660 0.448221 Vib (V=0) 20 0.150988D+01 0.178944 0.412033 Vib (V=0) 21 0.144501D+01 0.159871 0.368116 Vib (V=0) 22 0.143246D+01 0.156083 0.359394 Vib (V=0) 23 0.141059D+01 0.149400 0.344007 Vib (V=0) 24 0.136470D+01 0.135037 0.310934 Vib (V=0) 25 0.134666D+01 0.129259 0.297629 Vib (V=0) 26 0.133926D+01 0.126865 0.292118 Vib (V=0) 27 0.129552D+01 0.112443 0.258910 Vib (V=0) 28 0.127040D+01 0.103939 0.239329 Vib (V=0) 29 0.123849D+01 0.092892 0.213893 Vib (V=0) 30 0.123446D+01 0.091476 0.210631 Vib (V=0) 31 0.122263D+01 0.087296 0.201006 Vib (V=0) 32 0.118979D+01 0.075469 0.173773 Vib (V=0) 33 0.117089D+01 0.068518 0.157768 Vib (V=0) 34 0.116167D+01 0.065081 0.149855 Vib (V=0) 35 0.115643D+01 0.063121 0.145342 Vib (V=0) 36 0.115269D+01 0.061712 0.142096 Vib (V=0) 37 0.114770D+01 0.059828 0.137759 Vib (V=0) 38 0.113771D+01 0.056031 0.129015 Vib (V=0) 39 0.112653D+01 0.051742 0.119140 Vib (V=0) 40 0.110983D+01 0.045256 0.104205 Vib (V=0) 41 0.110675D+01 0.044049 0.101426 Vib (V=0) 42 0.109223D+01 0.038313 0.088220 Vib (V=0) 43 0.108872D+01 0.036918 0.085006 Vib (V=0) 44 0.108326D+01 0.034733 0.079976 Vib (V=0) 45 0.108072D+01 0.033714 0.077628 Vib (V=0) 46 0.107434D+01 0.031142 0.071707 Vib (V=0) 47 0.106967D+01 0.029250 0.067351 Vib (V=0) 48 0.105418D+01 0.022916 0.052766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.191744D+08 7.282722 16.769087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000826 -0.000001703 -0.000000067 2 8 -0.000000736 -0.000001338 -0.000001352 3 6 -0.000000960 0.000002281 0.000001076 4 8 -0.000000743 -0.000000755 -0.000001244 5 6 0.000001264 0.000002291 0.000001811 6 8 -0.000003881 -0.000001606 0.000002220 7 6 0.000001409 0.000001936 -0.000002433 8 8 0.000001900 0.000003505 -0.000005614 9 6 0.000001090 0.000002484 0.000000214 10 8 -0.000000054 0.000000281 -0.000000661 11 6 0.000000413 0.000000853 -0.000000307 12 6 0.000000879 0.000000018 -0.000000940 13 6 0.000001671 0.000000199 0.000000024 14 6 0.000000831 -0.000000844 -0.000002341 15 6 0.000000934 0.000001902 -0.000000045 16 6 0.000001701 -0.000001943 0.000000534 17 1 0.000000232 0.000000615 0.000000354 18 1 -0.000000407 0.000000209 0.000000115 19 1 0.000002268 -0.000002631 0.000001474 20 1 0.000002081 -0.000000713 -0.000000855 21 1 0.000000152 -0.000000166 -0.000000935 22 1 0.000001174 0.000000211 -0.000000225 23 1 0.000000220 0.000000379 -0.000000398 24 1 0.000000202 0.000000447 -0.000000201 25 1 0.000000106 0.000000366 0.000000179 26 1 0.000000560 0.000000064 -0.000000574 27 1 0.000000345 -0.000000073 -0.000000187 28 1 -0.000000117 -0.000000436 -0.000000217 29 1 -0.000002236 -0.000001127 0.000001146 30 1 0.000000432 0.000001267 -0.000005306 31 1 0.000003593 -0.000003946 -0.000000388 32 1 -0.000004695 -0.000004549 0.000004099 33 1 -0.000000281 0.000010825 0.000000642 34 1 0.000000229 0.000000710 -0.000007747 35 8 -0.000000302 -0.000002103 0.000000015 36 6 -0.000000287 0.000000146 0.000000467 37 1 -0.000000170 -0.000000096 0.000001657 38 6 0.000000820 -0.000002852 -0.000000779 39 6 0.000000432 -0.000000641 -0.000001346 40 8 -0.000001469 -0.000001228 0.000000354 41 1 -0.000001925 -0.000000655 0.000002461 42 6 0.000011732 -0.000008170 -0.000007882 43 6 -0.000012395 0.000012022 0.000008762 44 6 -0.000004123 -0.000009075 0.000000802 45 6 0.000005685 0.000005066 -0.000001540 46 1 -0.000000142 0.000009798 0.000001391 47 6 0.000011700 -0.000014959 -0.000007965 48 1 0.000009025 -0.000012924 -0.000001882 49 6 -0.000013267 0.000005471 0.000008345 50 1 -0.000008306 0.000014543 0.000006243 51 1 -0.000000297 -0.000011104 -0.000000948 52 1 -0.000001446 0.000000730 0.000001019 53 6 -0.000000472 -0.000000444 0.000002077 54 6 -0.000000863 0.000000118 0.000002781 55 6 -0.000000939 0.000001827 -0.000000164 56 6 -0.000000677 0.000000959 0.000002060 57 1 -0.000000903 0.000000270 0.000001785 58 6 -0.000000473 0.000001157 -0.000000081 59 1 -0.000002052 -0.000001238 -0.000000743 60 6 0.000000058 0.000001740 0.000000879 61 1 0.000000403 0.000001253 0.000001397 62 1 -0.000000192 0.000000350 -0.000000968 63 1 0.000000445 0.000001025 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014959 RMS 0.000003881 1\1\GINC-CX1-27-11-1\Freq\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\23-Oct-20 13\0\\# opt=(calcall,ts,noeigentest,cartesian) wb97xd/6-311g(d,p) # sc rf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Title Card Required\\0,1\C,-2.1375586011,-0.5077450364,-1.7794484941\O,-3.257147 1964,0.1004588532,-2.3988417339\C,-1.7423828364,0.4574354974,-0.654962 3535\O,-2.6952785251,1.4848873533,-0.725076487\C,-0.0716184731,2.05262 3292,0.3640107413\O,1.3138392405,2.1817587296,0.6302893177\C,-0.681544 9673,1.6506584486,1.7307964078\O,0.4597148927,1.2182184356,2.459980084 7\C,-1.78934065,0.609190759,1.703807466\O,-1.7813067354,-0.2335358679, 0.5664799305\C,-4.8059283483,0.3042058877,-0.5427027956\C,-4.422745647 8,2.1679376677,-2.2222805646\C,-3.8193541536,1.0044989442,-1.470084789 3\C,1.4989499502,2.0877850723,2.0463568678\C,1.3803762255,3.4743761598 ,2.6805692979\C,2.8421317836,1.4685728478,2.3672470225\H,-1.34681683,- 0.6168877087,-2.517879873\H,-2.3888779069,-1.4788568039,-1.3449292248\ H,-0.4869952333,3.0145283876,0.0475522926\H,-1.0920022268,2.5411623313 ,2.2160370909\H,-1.6867295494,-0.0456494336,2.5686005489\H,-2.75328249 1,1.120638319,1.7639016283\H,-5.1805848367,1.0077733482,0.2034991468\H ,-4.3203048853,-0.5252383901,-0.0253051745\H,-5.6486298616,-0.07987664 12,-1.1208342322\H,-4.8156676456,2.9066045302,-1.5216316158\H,-5.23927 21529,1.8173148506,-2.8558149231\H,-3.6550294433,2.6302619252,-2.84386 56885\H,2.2280245055,4.0851185113,2.3653443606\H,1.395860058,3.3867410 718,3.7686802334\H,0.4674771474,3.9904363953,2.3815173677\H,3.63688852 87,2.0657484868,1.9178684408\H,2.9202620148,0.4483066051,1.9976680265\ H,2.9856017916,1.459591423,3.4489268629\O,0.6262415622,0.1703234243,-1 .2242739684\C,0.9630990282,-2.0295309702,-0.3768442702\H,1.0950497961, -2.5119572725,-1.342066523\C,1.7993259514,-0.9841456951,-0.0751467917\ C,-0.3629642728,1.1086607336,-0.8216271688\O,-0.1131692792,1.626716539 ,-2.024315082\H,1.6423798085,-0.4536486585,0.85515784\C,3.0771815098,- 0.7641711659,-0.7845779399\C,3.8038253617,-1.8470996812,-1.285652287\C ,3.5937036134,0.526402091,-0.9389737297\C,5.015948495,-1.6452515198,-1 .9368175095\H,3.4333174404,-2.8572305161,-1.1491410649\C,4.8041808582, 0.7249297253,-1.5863671392\H,3.0173211627,1.3636901438,-0.5662136938\C ,5.5194096867,-0.3594295969,-2.0887499812\H,5.5690708351,-2.4960985801 ,-2.317865558\H,5.1908398139,1.730963896,-1.7048967927\H,6.465806983,- 0.2014347878,-2.5933609308\C,-0.0530527009,-2.6012331132,0.4818586791\ C,-0.9757240257,-3.4980560942,-0.0714175198\C,-0.121226399,-2.31861769 56,1.8537019403\C,-1.9665677972,-4.0677223875,0.7139227506\H,-0.916982 7655,-3.7362396395,-1.1281862594\C,-1.1040343015,-2.8960960177,2.63780 26851\H,0.5891355395,-1.6362870628,2.3054612613\C,-2.034720692,-3.7639 375459,2.0694746479\H,-2.6821966509,-4.750844207,0.2720503171\H,-1.149 8362833,-2.6707795829,3.6969546582\H,-2.8048092189,-4.2114480142,2.687 1902444\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1490203\RMSD=7.56 2e-09\RMSF=3.881e-06\ZeroPoint=0.52147\Thermal=0.5508397\Dipole=-0.467 7872,-1.1443199,2.6700209\DipoleDeriv=0.6998138,-0.3207877,0.0819792,- 0.1239149,0.3953378,-0.1233255,0.2681304,-0.2771676,0.3308369,-1.21799 4,0.4913092,-0.0909151,0.3435541,-0.8744048,-0.1373418,-0.0532515,-0.0 668419,-0.838892,1.1373601,-0.4799597,0.380069,-0.5023761,0.5084601,-0 .6010873,0.0623964,-0.1235127,1.0632128,-1.7522286,0.4390634,-0.627044 3,0.2431949,-0.7770823,0.1540215,-0.3133113,-0.0792651,-0.8191225,0.71 07456,0.1543138,0.2818849,0.1109667,0.4631258,-0.1346042,0.1950833,-0. 0772133,0.2291613,-1.2124609,-0.2051598,-0.3798506,-0.1615274,-0.68294 47,-0.1376986,-0.2547356,-0.3648188,-1.1821226,0.6625732,-0.1675409,0. 1234024,-0.2085707,0.2511048,0.0467385,0.3437747,0.164555,0.401053,-1. 3864711,-0.2425918,-0.0807922,-0.20912,-0.8292118,-0.0390633,-0.197323 7,-0.0855709,-0.7947362,0.4808363,-0.0286995,-0.0143557,0.0012167,0.52 69833,0.3851463,0.071598,0.3178461,0.7760104,-0.8280578,0.1650886,-0.0 447121,-0.0175875,-0.6292012,-0.0636593,-0.0965634,-0.29826,-1.4016949 ,-0.1507151,-0.0016888,0.058001,-0.124728,-0.0624441,0.1515751,0.14186 45,0.1282503,-0.0945199,-0.0210848,0.0636406,-0.0321137,0.0980131,-0.0 821453,0.1150993,-0.0627175,0.1455858,0.0044902,1.6837837,-0.2868999,0 .2041559,-0.0326001,0.9885652,0.0948546,0.0474353,0.015727,1.0953412,1 .2236507,0.242846,0.1885873,0.2919098,1.0730279,0.1967335,0.1965816,0. 3976466,1.3128076,-0.0254733,0.0602166,0.0181962,-0.0400411,-0.256282, -0.1641555,-0.0307828,-0.132731,-0.000427,-0.1725349,0.0365295,-0.0961 577,0.1184098,-0.0202021,0.0177512,-0.0519133,-0.055568,0.0228726,0.01 2572,0.0604016,0.0985996,0.0619014,0.0327819,0.0616196,0.0885751,-0.05 9878,0.0240259,-0.0036447,-0.0043617,0.0115986,-0.0135974,-0.0901168,0 .034688,-0.0276024,0.1183134,0.0393788,-0.0056896,0.0220876,-0.0522195 ,0.0874745,-0.0837776,0.0455047,-0.0451523,0.0306027,-0.0010681,-0.036 9397,0.0652677,0.0101126,0.116068,-0.1067644,-0.1026103,0.0214862,-0.1 434456,-0.0398529,0.0820033,0.0141828,-0.0714028,-0.0531397,0.0238683, 0.1166773,-0.0143796,0.0483889,-0.0517246,-0.1375162,0.0713037,0.05965 72,0.0767474,-0.0258798,-0.1139105,-0.0232277,-0.017456,0.0622527,0.04 92022,0.0303824,0.0486905,0.0564434,-0.026812,-0.1219843,0.0910311,-0. 0965662,-0.0130324,0.0733476,0.0814721,-0.0263673,0.0678221,-0.0435715 ,0.0992435,-0.0134057,0.08775,0.0328228,-0.092174,-0.0552867,-0.087561 9,-0.0840961,0.0854713,-0.0348383,-0.1133593,-0.0577537,0.0052831,0.06 39261,0.0608342,0.0367648,0.0809832,-0.0193435,-0.0501955,0.0629189,-0 .1142531,-0.0286175,-0.0452197,-0.0316498,-0.1121565,-0.0711564,0.0329 68,-0.0514964,-0.1193269,-0.0018513,0.0143164,-0.0291872,-0.0931715,0. 1212999,-0.0403663,0.0341228,0.0645561,0.0831198,0.0746361,0.0137451,- 0.061499,-0.1284241,0.0441948,-0.0975486,0.0156299,0.0002307,0.0666573 ,0.0341243,0.0652281,0.100284,0.0037701,-0.0077168,-0.0084497,0.043787 ,0.0382125,-0.022022,-0.0271398,-0.156378,-0.0855767,0.1309698,-0.0517 816,0.0931674,0.0428249,0.0079546,-0.0735175,0.031323,0.0646119,-0.036 2304,-0.0511283,0.0289106,-0.098076,0.0191902,0.0668028,0.0780694,0.07 1609,0.0650135,0.0725389,0.0183348,0.0029798,0.0454506,-0.1356463,-0.0 732445,0.0083592,-0.0632135,0.1143816,0.067487,0.0046184,0.0068633,0.0 159996,0.1009125,-0.0294671,-0.0570848,-0.0191735,-0.1458684,-0.584370 5,-1.874753,1.1535445,-1.1315442,2.7023219,-1.746041,0.8229278,-2.4472 747,0.7026124,-0.1833076,1.7344093,-0.9522042,0.310563,1.4482556,-0.66 39561,-0.6793604,-0.2530415,0.4813457,0.1187137,0.0419421,-0.0087146,- 0.0141364,-0.0050685,-0.0345134,0.0817308,0.0027802,-0.0590382,0.75848 26,0.0230604,-0.1922864,0.5499268,-2.1281865,1.0982694,-0.2021481,0.44 8934,-0.1049978,1.1384056,-0.8643007,0.2222422,-0.0960764,0.4966041,0. 3558882,-0.8018751,1.8636268,0.1684245,-0.9310567,1.7927427,-0.7802064 ,0.6605157,-2.6814439,1.1618693,0.0214859,0.3829227,-1.0780388,0.00187 59,-0.0549161,0.1075372,-0.0009301,0.257386,-0.0518158,0.0532814,-0.03 67773,0.0545408,0.1965452,-0.0415576,-0.0609677,0.0503103,0.1532745,-0 .0974856,-0.0678315,-0.0754896,-0.0334508,-0.1819714,0.0995883,-0.0479 999,-0.0622757,0.0265532,0.0011649,-0.0587868,-0.0427717,-0.1060762,-0 .0828804,-0.038585,-0.0513969,-0.0036826,-0.107225,0.0514165,0.1069851 ,-0.0115553,-0.1301266,-0.0651426,-0.117602,-0.0552708,-0.1315823,0.03 82081,0.0735216,-0.0151637,0.0762836,-0.1331461,0.1068881,-0.1119612,0 .042299,-0.0833953,-0.0439771,0.0139986,0.0254389,0.0593909,0.1333338, -0.1294848,0.1236691,-0.0394957,0.1206494,0.1385521,-0.0475425,-0.0460 301,-0.036355,-0.1526872,0.2047735,0.0184218,-0.0377594,0.0089003,0.09 30084,-0.0090679,-0.0405658,-0.0029357,0.1887623,-0.0427295,0.0116397, -0.0953451,0.0112672,-0.0235082,-0.0066962,-0.0576651,-0.0007991,-0.10 17598,0.0281762,0.0903292,0.072739,0.1051619,-0.0414353,-0.0718432,0.0 892371,-0.0621356,0.1170411,0.0569736,-0.0742549,0.0385248,-0.1078502, -0.1030365,0.0256849,0.0430654,0.0194248,0.1466146,-0.0818562,-0.03096 11,0.1253972,-0.0337847,0.1042127,0.0106956,0.127471,0.012625,0.095719 8,-0.2470089,-0.6957346,0.4834551,-0.0975947,-0.2493931,0.1519505,0.25 98882,0.4383439,-0.398395,0.0130607,0.2016801,-0.2368055,0.0913286,0.1 242261,-0.1675802,0.0164629,0.2639525,0.026787,0.0601796,0.1018238,0.0 034275,0.0482974,-0.1813793,0.1708698,-0.1208072,-0.3017925,0.0844951, -0.0272399,0.153429,0.1389546,0.13882,-0.0327645,0.091078,0.1332636,0. 2600557,-0.3473922,0.1222617,-0.0135782,0.0386328,-0.0264809,0.157752, -0.0340998,0.0173703,-0.07675,-0.079833,-0.2777687,-0.2212165,0.033494 ,-0.0839625,-0.3025404,0.0801986,-0.0185234,-0.0140929,0.1995867,0.044 1242,-0.0796793,-0.0410948,-0.1046439,0.1033724,-0.0669536,-0.0207228, -0.0565617,0.1103579,0.0096266,0.0178451,0.0103821,0.1051218,-0.084224 2,0.0499788,-0.0000029,0.1106908,0.0626848,0.0236719,-0.155875,-0.0263 214,-0.1299915,0.0222649,-0.0513919,-0.0572861,-0.0742105,0.0759492,0. 1182271,-0.0485062,0.0208964,-0.0192979,0.1412675,-0.0641622,0.0301692 ,-0.0121289,-0.1224159,0.0134041,-0.1063817,0.1035425,-0.0960595,0.084 5915,0.0578373,0.1005877,0.0609631,0.0303129\Polar=469.0904087,32.8599 316,507.8038409,-45.1787089,-56.0762002,392.0064193\PG=C01 [X(C26H30O7 )]\NImag=1\\0.52972389,-0.01287539,0.58344039,-0.11398919,-0.02067565, 0.54208846,-0.15379760,0.04473678,-0.06247389,0.32816502,0.06646305,-0 .09458308,0.02934795,-0.15019458,0.26032593,-0.04126018,0.01052039,-0. 11725789,0.05650499,0.06970903,0.32993304,-0.08138869,-0.01730453,0.00 409948,-0.02828737,0.00441923,-0.02262956,0.54352439,-0.03328176,-0.11 412184,-0.04253242,0.00069580,-0.00526240,-0.00626052,0.04804971,0.478 05040,-0.01964598,-0.04706769,-0.11760294,-0.02288534,-0.00186152,-0.0 1996721,0.02237049,0.05007035,0.52914940,-0.00718858,0.02001214,0.0008 7787,0.00590810,-0.02054132,-0.02475606,-0.13547925,0.04734652,0.01744 802,0.36146806,0.01794002,-0.03515935,-0.02056561,-0.00582306,-0.02796 394,-0.02743950,0.03711122,-0.14587821,-0.03330903,-0.05707260,0.33576 259,0.00245497,-0.01528486,-0.00530370,-0.01795671,-0.05042910,-0.0418 2218,-0.01235315,-0.01591732,-0.06988748,0.09645695,0.06135837,0.20346 222,-0.00223215,-0.00040007,0.00258802,-0.00084664,0.00055460,-0.00029 420,-0.00822725,-0.02065302,-0.02291311,0.00200917,-0.00005239,0.00101 429,0.47433541,0.00021799,0.00004152,-0.00038203,0.00068317,-0.0001072 5,0.00058920,-0.01176812,-0.00295082,-0.00799503,-0.00187584,-0.000887 92,-0.00056327,-0.04850995,0.53881127,0.00221297,0.00034265,-0.0018748 9,0.00119414,-0.00005719,0.00075984,-0.00596655,-0.00333324,0.01124265 ,0.00077381,-0.00048226,-0.00034376,0.05556138,-0.03719170,0.52577583, -0.00074756,0.00000325,0.00140444,-0.00114199,-0.00018893,-0.00092921, 0.00374237,-0.00160971,-0.00456715,-0.00222054,0.00035240,-0.00074873, -0.20036963,-0.01245564,0.00196108,0.39565478,-0.00034733,-0.00009269, 0.00087526,-0.00065484,0.00010182,-0.00035604,0.00185881,-0.00263237,- 0.00331384,-0.00013057,0.00061741,0.00023846,-0.00428319,-0.05549594,0 .00183667,0.03399997,0.10619816,-0.00122891,-0.00014433,0.00197020,-0. 00132562,0.00002201,-0.00086664,0.00312860,-0.00293187,-0.00941257,-0. 00112865,0.00002904,0.00007935,-0.02487807,-0.00185794,-0.09506166,0.0 2631800,-0.01250883,0.37453052,-0.00024888,-0.00063281,0.00043632,0.00 031088,0.00029333,0.00048614,0.00135310,-0.00015479,-0.00352552,0.0007 1375,-0.00008312,0.00149092,-0.07539417,-0.00472742,0.02081901,-0.0429 2062,-0.00700619,0.01265232,0.54843468,0.00022119,-0.00036585,-0.00025 927,0.00005067,0.00014858,0.00011317,0.00064573,0.00029328,0.00244081, -0.00016038,0.00012747,0.00030268,-0.00888017,-0.08544574,0.00068055,- 0.01605486,-0.00423844,0.00699552,0.00664607,0.56899178,0.00048352,0.0 0004455,-0.00085113,0.00039359,0.00047233,0.00054463,-0.00349807,-0.00 264723,0.00171967,0.00135597,0.00058905,0.00031978,0.03948569,0.011334 63,-0.13540777,0.01448083,0.00866282,-0.00348132,-0.03934293,0.0608304 1,0.45571437,0.00025231,0.00023527,-0.00009445,-0.00027690,-0.00018969 ,-0.00041715,-0.00015785,-0.00132050,0.00405350,-0.00095516,0.00046250 ,-0.00124473,-0.01437901,0.00508771,-0.01910536,-0.00758382,-0.0208178 4,0.04016135,-0.14402840,0.04828840,-0.06054087,0.39397312,0.00024519, 0.00009288,-0.00007966,-0.00013915,-0.00001690,-0.00013367,0.00004030, -0.00089371,0.00227015,-0.00043608,0.00036642,-0.00056748,-0.00213997, -0.00511428,0.01698915,-0.00274935,-0.00492400,0.03120402,0.02478175,- 0.10701124,0.02799217,0.03585035,0.27042116,-0.00009642,-0.00004560,0. 00044504,-0.00042119,-0.00006956,-0.00032620,0.00119177,0.00022371,-0. 00061947,-0.00097051,-0.00003354,-0.00027394,-0.01745700,0.02655644,-0 .03670367,0.01912207,0.03947906,-0.05292095,-0.03731576,0.04047044,-0. 10381093,0.04899676,-0.11930975,0.25392697,0.00189347,-0.00045828,-0.0 0205723,-0.00076420,0.00094752,0.00043484,-0.00342944,0.00362441,-0.00 455281,0.00206087,-0.00145305,0.00099350,-0.00817659,-0.01040355,0.005 92777,0.00236802,0.00075639,-0.00059829,-0.13966390,-0.05405481,0.0016 0405,-0.03047082,-0.01916261,-0.00017648,0.55148522,-0.00199713,-0.002 57430,0.00257693,0.00168399,0.00032792,0.00111025,-0.00388843,0.022474 93,0.00160216,0.00441005,-0.00364034,0.00389117,-0.00674605,-0.0068777 6,0.00469554,0.00213260,0.00010104,-0.00077983,-0.06414388,-0.13601784 ,0.00519941,0.01165779,0.01423078,-0.00078028,-0.05448063,0.53958410,0 .00034494,0.00233545,-0.00182812,0.00083111,-0.00006300,0.00095508,-0. 00698074,-0.00769059,-0.05881241,0.00680402,-0.00750394,0.00167314,0.0 1679805,0.01785955,0.01127459,0.00733637,0.00178861,-0.00385901,0.0060 0557,0.00543193,-0.08481281,-0.01358157,-0.01254760,-0.00022576,0.0039 2806,-0.07593767,0.55946402,0.00455888,0.00147227,-0.00744003,0.000119 97,-0.00082847,-0.00061315,-0.06652425,-0.02144977,0.01950838,-0.00037 627,0.02540640,-0.02643366,0.00360814,0.00330870,-0.00121944,-0.000393 71,-0.00039492,-0.00021861,0.00616849,-0.01677142,-0.02051893,-0.00003 921,-0.00054528,-0.00023568,-0.06300640,0.00432033,0.00829632,0.113033 92,0.00411754,0.01074598,-0.01523513,-0.00271138,0.00192977,-0.0012553 7,-0.02127919,-0.12545380,0.02975242,0.02291777,-0.03034730,0.03555930 ,0.00382752,0.00368023,-0.00041950,-0.00014543,0.00027599,0.00007949,0 .00097262,-0.02518353,-0.02690476,-0.00292873,-0.00011205,-0.00031047, 0.00323325,-0.14803790,-0.05067504,0.00057726,0.34064043,0.00409569,0. 01336408,-0.03876178,-0.00378334,-0.00141676,-0.00604650,0.03138540,0. 05198464,-0.16821199,-0.02905226,0.02966987,-0.01388376,0.00191364,0.0 0011402,-0.00581796,-0.00091173,-0.00019366,0.00335803,-0.00189800,-0. 01253965,-0.00691083,-0.00511222,-0.00163122,0.00038913,0.01456178,-0. 07842391,-0.16382717,-0.02424601,0.01926772,0.47888070,0.00012849,-0.0 0050742,0.00063513,-0.01195835,0.00000892,0.01980761,0.00088738,-0.003 77063,0.00147120,-0.03743585,-0.02198916,0.00633606,0.00022766,-0.0000 0195,0.00014827,-0.00021614,-0.00004182,-0.00014925,0.00016434,0.00002 872,0.00010190,-0.00014480,-0.00006421,-0.00009390,-0.00012193,0.00029 978,0.00053725,-0.00176925,0.00018936,-0.00162717,0.54448084,-0.001846 58,0.00332595,-0.00340193,0.02343839,0.00556080,-0.02398001,0.00154969 ,-0.00156854,-0.00062162,-0.01786623,-0.00482358,0.00156113,0.00013792 ,0.00003297,0.00001673,-0.00009989,-0.00002306,-0.00002713,0.00012605, -0.00005449,0.00004363,-0.00008323,-0.00004133,-0.00003532,0.00002541, 0.00070082,0.00110359,-0.00247419,0.00007910,-0.00090582,-0.03510664,0 .57008285,-0.00131899,0.00085292,-0.00223239,0.02658818,-0.00280912,-0 .02528006,0.00110091,-0.00503403,0.00141057,-0.02355597,-0.01039984,0. 00889396,0.00019802,-0.00009852,0.00009975,-0.00011715,0.00000987,-0.0 0008431,0.00006646,0.00001345,0.00016308,-0.00003345,-0.00000439,-0.00 005097,0.00006969,0.00007034,0.00017530,0.00027645,0.00080823,-0.00047 668,0.04746240,0.02948742,0.55249873,-0.00002125,0.00177233,0.00038956 ,-0.01017468,0.01958965,-0.00311788,-0.00110686,-0.00285783,-0.0026749 6,-0.02665722,0.02286532,-0.02187157,0.00010870,0.00011258,0.00012769, -0.00016559,-0.00007032,-0.00012617,0.00010768,0.00001379,0.00008425,- 0.00009388,-0.00004237,-0.00007040,0.00001241,0.00037501,0.00057922,-0 .00072345,0.00160848,-0.00193490,0.01165168,-0.01674642,0.01143527,0.5 8630862,-0.00216672,-0.00290472,-0.00236387,0.02235355,-0.02792874,0.0 0543682,-0.00124196,-0.00235074,-0.00161458,-0.00731721,0.01218951,-0. 00431461,0.00011902,0.00002996,0.00006117,-0.00009947,-0.00002215,-0.0 0005644,0.00006751,0.00001489,0.00008213,-0.00006442,-0.00002453,-0.00 004136,0.00009842,0.00019032,0.00035046,-0.00039249,0.00117047,-0.0009 5636,0.00396134,-0.01310723,0.01317139,0.02806625,0.53656097,-0.000153 01,-0.00378921,-0.00269646,0.01749668,-0.02296939,0.01214055,0.0003800 3,-0.00313819,-0.00321096,-0.02121020,0.01556327,-0.01216586,0.0001104 7,0.00001676,-0.00000155,-0.00002595,-0.00000282,0.00000931,0.00004344 ,0.00001783,0.00003118,-0.00004798,-0.00002194,-0.00001147,0.00012742, 0.00014299,0.00038839,-0.00070505,0.00117211,-0.00067140,-0.00560821,0 .02017279,-0.01052459,-0.02223061,0.03669147,0.56855225,-0.02981600,0. 02338337,0.01485036,-0.10097756,0.02949478,0.01517839,-0.05354883,0.02 527953,-0.02101793,-0.12250112,-0.01447892,-0.02249964,-0.00063184,-0. 00080131,-0.00080011,0.00177868,0.00053362,0.00132959,-0.00113989,-0.0 0008871,-0.00142807,0.00098476,0.00036581,0.00074170,-0.00137314,-0.00 240314,-0.00302462,0.00394779,-0.00499269,0.00956426,-0.11594830,-0.03 220642,0.04379938,-0.09046938,0.03871518,-0.02690728,0.53257724,0.0336 8331,-0.03213020,0.00027967,0.04301396,-0.10108907,-0.02942163,0.01229 313,0.02756958,0.00907041,-0.02654981,-0.10540818,-0.02142102,-0.00067 709,-0.00038259,0.00016056,0.00015143,0.00004922,-0.00007686,-0.000265 44,-0.00011746,-0.00033504,0.00028636,0.00010878,0.00009221,-0.0009579 9,-0.00076369,-0.00158981,0.00225155,-0.00784526,0.00503935,-0.0260828 4,-0.11018567,0.04442524,0.02807790,-0.16004773,0.05852689,-0.06241249 ,0.52295339,0.01169211,-0.00255714,0.01788686,0.03630530,-0.04529451,- 0.14116150,-0.02884457,0.02687439,-0.00833408,-0.02838179,-0.01298031, -0.07505192,-0.00115365,0.00023637,-0.00031415,0.00078674,0.00002945,0 .00037149,-0.00043659,-0.00026326,-0.00070849,0.00071585,0.00027658,0. 00031587,-0.00182860,-0.00069257,-0.00237665,0.00196235,-0.00300120,0. 00354559,0.03869459,0.04518944,-0.11844106,-0.01865353,0.05552177,-0.1 1645827,-0.00937132,-0.07306373,0.47302266,-0.00024579,-0.00011326,0.0 0009754,0.00019359,0.00006856,0.00020117,-0.00054887,0.00035722,-0.002 71914,0.00082828,-0.00037800,0.00059337,-0.01446698,-0.00030418,-0.039 53146,-0.09236427,-0.00400174,0.01074727,-0.06387052,-0.01489956,-0.01 044117,-0.12465767,-0.03249255,-0.00276832,-0.00392616,0.00116180,-0.0 0170960,0.00101179,0.00075858,0.00212556,0.00008228,0.00006675,0.00003 068,0.00006108,0.00003873,0.00002596,-0.00057689,-0.00016951,-0.000346 29,0.58864266,-0.00040062,-0.00013543,0.00017832,0.00007919,0.00008883 ,0.00014541,-0.00025365,-0.00001364,-0.00323087,0.00068910,-0.00014343 ,0.00056568,0.01366180,-0.00450919,0.00055041,-0.00392799,-0.05885593, -0.01010830,-0.01271924,0.01276953,-0.00992918,-0.04924101,-0.13396067 ,0.02138145,0.00100201,-0.00245333,0.00120120,0.00099001,0.00077134,0. 00221645,0.00007699,0.00005370,0.00003176,0.00004525,0.00003207,0.0000 2661,-0.00050161,-0.00015097,-0.00036140,-0.03360635,0.49498082,0.0005 1443,0.00012059,-0.00099089,0.00080473,0.00002365,0.00053806,-0.002123 77,0.00082956,0.00457395,0.00140487,0.00002602,0.00018463,-0.04861999, -0.00074404,-0.01722281,-0.01241520,-0.01105845,-0.15390757,0.00229175 ,-0.01293769,0.00810555,0.01341559,0.02658290,-0.08047306,-0.00443664, 0.00262569,-0.00458687,0.00012345,-0.00100923,-0.00177816,0.00012679,0 .00003688,0.00007979,0.00009968,0.00004912,0.00000329,-0.00101802,-0.0 0000949,-0.00037571,0.05623053,0.02850930,0.42960100,0.00001389,0.0000 1509,0.00000388,-0.00003769,-0.00000771,-0.00004123,0.00007791,-0.0001 8241,0.00029067,-0.00007839,0.00007110,-0.00009013,0.00011625,-0.00067 954,-0.00012071,0.00480543,-0.00422848,-0.00460643,0.00339596,-0.00454 190,0.00154454,-0.00823030,-0.03693969,-0.00889679,-0.00011482,0.00051 750,0.00009576,-0.00007847,-0.00000924,-0.00024719,-0.00001011,-0.0000 0941,-0.00000067,-0.00000822,-0.00000494,-0.00000304,0.00008364,0.0000 2072,0.00004544,-0.08768483,0.02312995,0.00444392,0.59511699,0.0000572 3,0.00002801,-0.00002764,-0.00002296,-0.00001586,-0.00003676,0.0000282 4,-0.00011186,0.00056781,-0.00012712,0.00005833,-0.00013545,-0.0025122 0,0.00064424,0.00042137,0.00168094,0.00485081,-0.00180467,-0.00121402, -0.00152916,0.00075405,-0.01377410,-0.02918956,-0.00510349,0.00048071, 0.00011688,0.00004172,-0.00020559,-0.00029080,-0.00041368,-0.00001444, -0.00001311,-0.00000528,-0.00000922,-0.00000645,-0.00000470,0.00009948 ,0.00002778,0.00007119,0.01856849,-0.16481279,-0.04029720,-0.00233943, 0.49854474,-0.00009948,-0.00003002,0.00013837,-0.00009804,0.00000514,- 0.00005606,0.00025053,-0.00012437,-0.00077035,-0.00011654,0.00000190,0 .00002297,0.00622628,-0.00174401,-0.00062149,-0.00376340,-0.03270898,- 0.04328156,-0.00218135,0.00097406,-0.00095724,0.00506386,0.01319462,0. 00698201,0.00012894,-0.00018721,0.00022672,0.00005653,0.00015375,0.000 34280,-0.00001031,0.00000036,-0.00000701,-0.00000913,-0.00000412,0.000 00150,0.00008936,-0.00000667,0.00002010,0.00120510,-0.03768348,-0.0841 6487,0.00274979,-0.04831580,0.57014146,0.00004202,0.00001134,-0.000014 67,-0.00002511,-0.00000192,-0.00001598,0.00005049,-0.00004107,0.000339 81,-0.00008740,0.00003850,-0.00006945,0.00040684,0.00013368,0.00073086 ,-0.00410336,0.00201023,-0.00780019,-0.00156581,-0.00206268,0.00316904 ,-0.03800320,0.00462652,-0.00622746,-0.00062748,0.00069524,-0.00020760 ,-0.00006564,-0.00011156,-0.00029794,-0.00000920,-0.00000677,-0.000002 22,-0.00000610,-0.00000390,-0.00000278,0.00005720,0.00001828,0.0000417 1,-0.17522622,0.04973659,-0.01963203,-0.00380892,0.00881042,0.00057638 ,0.51489469,-0.00000869,0.00001840,0.00000614,-0.00002275,-0.00002491, -0.00004716,0.00003634,-0.00013722,0.00023799,-0.00009093,0.00003213,- 0.00011521,-0.00134272,-0.00070247,-0.00004808,0.00136032,0.00262274,0 .00284534,-0.00285503,-0.00229655,0.00174229,-0.02673720,0.00913279,-0 .00631951,-0.00079567,0.00097061,-0.00019141,-0.00003291,-0.00017052,- 0.00042004,-0.00001196,-0.00000820,-0.00000442,-0.00000818,-0.00000621 ,-0.00000439,0.00009052,0.00001989,0.00006350,0.06007986,-0.11029657,0 .01132192,0.03113314,-0.01885647,0.00370715,0.02868880,0.59531061,-0.0 0007146,-0.00001489,0.00013958,-0.00009369,-0.00000937,-0.00006864,0.0 0025599,-0.00004758,-0.00060054,-0.00015035,-0.00006080,-0.00000629,0. 00050664,0.00367133,-0.00490189,-0.03986920,0.01137751,-0.01905784,0.0 0108636,0.00195672,-0.00262902,0.01399447,-0.00391045,0.00666696,0.000 53144,-0.00060956,0.00040114,0.00001418,0.00016423,0.00037749,-0.00001 532,-0.00000304,-0.00001182,-0.00001027,-0.00000531,0.00000050,0.00012 870,-0.00000429,0.00004895,-0.01651400,0.00796043,-0.08137410,0.011068 22,-0.00673097,0.00648207,-0.02200742,0.01539212,0.58477312,-0.1848623 3,0.01469366,0.13776195,-0.02616925,0.01453636,0.01298174,0.01024066,0 .00185719,-0.00425576,0.00096124,-0.00199775,-0.00028793,0.00016635,0. 00009813,-0.00020139,0.00009594,0.00003823,0.00012605,0.00000941,-0.00 004612,-0.00005313,-0.00000801,-0.00000624,0.00003446,-0.00023237,0.00 029862,-0.00021669,-0.00071355,-0.00064850,-0.00170993,0.00000240,0.00 061545,0.00054187,-0.00014829,0.00030288,0.00058452,-0.00354218,-0.003 78184,-0.00430276,0.00001606,0.00000780,-0.00008589,-0.00000313,-0.000 00269,0.00000841,0.00000142,-0.00000561,0.00001599,0.21067428,0.009548 26,-0.05268500,-0.01246779,0.01688091,-0.00407009,-0.00943867,0.014615 67,0.00116874,-0.01097504,0.00056087,-0.00281568,-0.00046685,0.0001785 0,-0.00011057,-0.00004161,0.00012363,0.00009702,0.00022958,0.00010527, 0.00007493,0.00002998,-0.00004107,-0.00001682,0.00006458,-0.00004727,0 .00064815,-0.00024634,-0.00045370,-0.00110122,-0.00222073,0.00021786,- 0.00051022,-0.00013715,0.00024397,-0.00019189,-0.00042392,0.00188546,- 0.00042872,0.00044543,0.00000733,0.00002117,-0.00015001,-0.00000380,-0 .00000567,0.00002031,0.00000145,-0.00000986,0.00001927,-0.02382940,0.0 5491944,0.14352129,-0.02018365,-0.18981343,-0.01843128,0.00658602,0.01 618373,0.01543239,0.00216419,-0.01091008,0.00129569,-0.00229011,-0.000 39653,-0.00009411,0.00010594,-0.00007596,-0.00009802,0.00000390,0.0000 9285,0.00022566,0.00000819,-0.00007311,-0.00015145,-0.00005256,0.00004 681,-0.00056122,0.00074208,0.00000998,-0.00095430,-0.00238512,-0.00404 213,-0.00005091,0.00068731,0.00032198,-0.00001001,0.00023284,0.0004269 7,-0.00379269,-0.00113389,-0.00286570,0.00004586,0.00004530,-0.0001045 5,-0.00001237,-0.00001317,0.00001567,0.00000068,-0.00002272,0.00001485 ,-0.14594914,0.01673712,0.19672463,-0.07205754,-0.06777098,0.03118793, 0.00088207,0.03358865,-0.01602341,-0.00141328,-0.00629953,0.00589557,0 .00046228,-0.00072019,-0.00041601,-0.00021782,0.00007975,0.00023981,-0 .00016065,-0.00008160,-0.00021604,-0.00006650,0.00002769,0.00016383,0. 00002797,0.00003536,-0.00004962,0.00011173,0.00023766,-0.00015571,0.00 038848,0.00004892,0.00008117,-0.00027649,-0.00045436,0.00046150,-0.000 50284,0.00077146,0.00097874,0.00122154,0.00051696,-0.00406584,-0.00001 954,-0.00004122,0.00011783,0.00000087,0.00000713,-0.00001881,0.0000042 2,-0.00000265,-0.00001479,-0.00296833,-0.01998430,0.00736803,0.0766126 8,-0.06334225,-0.25303275,0.08508117,0.00930802,-0.01021294,0.00739396 ,-0.00866283,-0.01803252,0.00809155,0.00062656,-0.00121576,-0.00156933 ,-0.00053881,0.00013210,0.00066464,-0.00031743,-0.00017107,-0.00049417 ,-0.00009973,0.00020024,0.00037025,0.00009138,0.00006268,-0.00009337,0 .00037897,0.00015941,-0.00040918,0.00096435,0.00203890,0.00280941,0.00 018821,-0.00045187,0.00001849,0.00053570,-0.00039552,-0.00048112,-0.00 189623,0.00035540,0.00290413,-0.00005953,-0.00010161,0.00027174,0.0000 0393,0.00001668,-0.00004294,0.00000992,0.00000150,-0.00003621,0.000231 89,0.00482998,-0.00219210,0.05990909,0.27776752,0.03292946,0.08929414, -0.08903004,-0.00846217,0.01645152,-0.00575562,-0.00840521,-0.02197974 ,0.00817399,0.00209648,-0.00151853,-0.00151844,-0.00058592,-0.00002290 ,0.00028320,-0.00030216,-0.00017801,-0.00037569,-0.00020895,0.00006044 ,0.00024528,0.00001775,0.00003706,-0.00009735,-0.00002304,-0.00012685, -0.00017925,0.00010470,-0.00078603,0.00132517,0.00012774,0.00038741,0. 00035208,-0.00008864,0.00047178,0.00056446,0.00026461,-0.00180163,-0.0 0299497,-0.00004625,-0.00006037,0.00019059,0.00000144,0.00000941,-0.00 002917,0.00000855,-0.00000255,-0.00002764,0.00610345,0.01936075,-0.005 49115,-0.02436854,-0.10014541,0.09701269,0.00009894,-0.00001182,-0.000 20133,0.00009967,0.00001507,0.00009605,0.00033773,0.00046918,0.0011760 2,-0.00117559,-0.00009925,-0.00050103,-0.07454595,0.07458392,-0.023810 50,-0.03044008,0.02538984,-0.01779154,0.00707344,-0.01081102,0.0033565 1,0.00097617,-0.00067452,0.00273233,-0.00044871,-0.00018574,-0.0000522 1,-0.00032480,-0.00003871,0.00001772,-0.00001383,-0.00000607,-0.000007 74,0.00000571,-0.00000229,0.00001077,-0.00019958,-0.00004705,0.0000215 5,-0.00331858,0.00222540,0.00540995,0.00020554,-0.00003115,-0.00036804 ,-0.00001531,-0.00001732,-0.00181591,-0.00000930,0.00001928,0.00002219 ,0.00001975,0.00003965,0.00003194,0.09547374,-0.00012869,-0.00006588,0 .00020725,-0.00017526,0.00024213,0.00010244,0.00075026,-0.00141750,-0. 00073095,0.00004878,0.00101057,0.00031289,0.07950173,-0.26298492,0.065 39679,0.00082847,0.01238852,-0.00189786,0.00277877,-0.00517465,-0.0003 7473,-0.00040791,0.00045814,0.00089414,0.00034734,0.00009634,0.0004742 8,-0.00012827,0.00034128,-0.00034698,0.00007791,0.00001620,0.00009279, -0.00001987,-0.00000160,0.00001280,-0.00037411,0.00008986,-0.00042417, -0.00113713,0.00010683,-0.00105683,0.00019594,-0.00026089,0.00028948,0 .00011663,0.00004599,-0.00006295,0.00004859,0.00006953,0.00002889,-0.0 0002229,-0.00004049,-0.00003997,-0.08853680,0.27483309,-0.00013157,-0. 00014171,0.00004550,-0.00006979,0.00000051,0.00002709,0.00022555,0.000 53741,-0.00085662,-0.00122996,0.00010613,-0.00036376,-0.02429343,0.063 05883,-0.06812177,-0.00604407,0.00397998,-0.00034235,-0.00720572,0.023 70190,-0.00731776,-0.00120292,0.00106051,-0.00499838,0.00018039,-0.000 08866,-0.00222302,-0.00013205,-0.00006596,0.00022289,-0.00003471,-0.00 000651,-0.00002569,-0.00001748,-0.00001343,0.00001178,0.00003711,-0.00 005431,0.00009728,0.00053473,0.00200281,0.00053424,-0.00026667,0.00002 970,0.00003643,-0.00011842,-0.00017793,-0.00041737,0.00003365,0.000020 88,0.00004365,-0.00002178,-0.00004366,-0.00002920,0.03112197,-0.067423 03,0.08166293,0.00010608,0.00012876,-0.00008592,-0.00008483,0.00001693 ,-0.00010567,-0.00001924,-0.00070418,0.00172071,-0.00011893,0.00033769 ,-0.00018605,-0.00204785,0.01000588,0.00773777,0.00021727,-0.00101957, 0.00067006,-0.07851530,0.06803843,0.04378091,-0.02665016,0.02773191,0. 00114779,0.00611644,-0.01837878,-0.01096311,-0.00258000,-0.00506699,-0 .00175809,-0.00001972,-0.00003920,0.00000547,-0.00002010,-0.00000959,- 0.00000816,0.00015513,0.00003741,0.00009795,0.00300082,0.00551653,-0.0 0086838,-0.00086598,-0.00078035,-0.00049697,-0.00041251,-0.00069563,-0 .00010873,-0.00001885,-0.00002399,-0.00007023,0.00002344,0.00008085,0. 00005110,0.00084352,-0.00022547,-0.00046344,0.10255541,0.00017731,0.00 007182,-0.00005584,-0.00015719,0.00001835,-0.00013294,0.00041476,-0.00 088599,0.00180406,-0.00042831,0.00031816,-0.00032382,-0.00366844,0.007 49980,0.00656121,-0.00001463,0.00016827,-0.00063925,0.06978888,-0.2206 6834,-0.09893179,0.01665518,-0.00849530,0.00317734,0.00809317,-0.01688 614,-0.01320545,-0.00402971,-0.00367268,-0.00132871,-0.00005908,-0.000 05494,-0.00000483,-0.00003788,-0.00001815,-0.00001336,0.00029970,0.000 05432,0.00013856,-0.00259687,-0.00198042,0.00163144,-0.00067283,-0.000 92374,-0.00065684,0.00035314,0.00020882,-0.00014028,-0.00003087,-0.000 02301,-0.00007640,0.00002309,0.00007359,0.00004259,-0.00017045,0.00138 808,0.00000985,-0.07956773,0.24254301,0.00001125,-0.00001743,0.0001597 1,-0.00015194,0.00001812,-0.00008073,0.00092524,-0.00011119,0.00023782 ,-0.00026945,0.00012759,-0.00005235,0.00808452,-0.02248311,-0.01765740 ,0.00043484,-0.00012859,-0.00004379,0.04589807,-0.09955015,-0.10599711 ,-0.01694769,0.02147517,0.00983304,0.00078017,-0.00078991,0.00151221,- 0.00064613,-0.00021677,0.00023928,-0.00000999,-0.00002249,-0.00000742, -0.00002078,-0.00001500,-0.00000301,0.00018350,0.00004941,0.00009408,0 .00089490,0.00139368,-0.00047763,-0.00015672,-0.00123323,0.00034446,-0 .00016537,-0.00024106,0.00020333,0.00000160,0.00004330,0.00002171,-0.0 0002528,-0.00002160,-0.00002305,0.00008756,-0.00030487,0.00019192,-0.0 3988965,0.10080975,0.11433791,0.00000091,0.00000164,0.00003586,-0.0000 6553,-0.00015727,-0.00012463,-0.00063576,0.00087054,0.00058073,0.00030 338,-0.00046941,-0.00111168,-0.00148557,-0.00188447,-0.00229368,-0.001 61365,-0.00019120,0.00036629,-0.00059044,-0.01801219,0.02117570,0.0029 9740,0.00137190,0.00039812,-0.05172910,0.01840083,-0.02281765,0.001606 16,-0.00146938,0.00183122,-0.00006075,-0.00001131,-0.00000435,-0.00002 587,-0.00002179,-0.00001421,0.00045404,0.00013300,0.00030648,-0.000051 37,-0.00040794,0.00099525,0.00011660,0.00002336,-0.00010302,0.00008242 ,0.00011531,-0.00014136,0.00000019,-0.00000477,-0.00000635,0.00001475, 0.00000016,0.00001448,-0.00004143,-0.00013440,0.00039995,-0.00035749,- 0.00031860,-0.00026671,0.05231657,0.00035138,0.00047693,-0.00057395,-0 .00014306,0.00009115,-0.00003466,0.00030675,-0.00324914,-0.00292132,-0 .00014005,0.00055902,0.00083932,-0.00038484,-0.00122255,-0.00274669,-0 .00120839,-0.00023767,0.00027610,0.00163531,-0.01258260,0.01813961,0.0 0152054,0.00202257,-0.00062441,0.01635906,-0.15746583,0.14123810,-0.00 162373,0.01396301,-0.02617243,0.00002794,0.00001741,0.00001793,-0.0000 1210,0.00000679,0.00000495,-0.00016915,-0.00006729,-0.00010845,0.00021 574,0.00012714,0.00068213,0.00011854,-0.00000636,-0.00008995,0.0000081 9,-0.00000613,-0.00004441,-0.00006106,-0.00011263,-0.00016205,-0.00004 547,0.00004030,0.00000831,-0.00003770,-0.00010778,0.00036667,-0.000431 25,-0.00024819,-0.00049893,-0.01649765,0.16640911,0.00065904,0.0009034 9,-0.00055088,-0.00053034,-0.00003277,-0.00038773,-0.00051289,-0.00576 145,0.00021302,-0.00050943,0.00057480,0.00026225,-0.00069475,-0.000162 90,-0.00037994,-0.00035438,-0.00012893,0.00059989,0.00057502,0.0023125 2,0.00180292,-0.00097712,-0.00100832,0.00054340,-0.01996994,0.12798445 ,-0.20901687,-0.00166098,0.01200234,-0.03585377,-0.00006052,-0.0000328 9,-0.00000343,-0.00007595,-0.00003187,-0.00001513,0.00060550,0.0000306 7,0.00024411,0.00024391,0.00017418,-0.00014462,-0.00008884,-0.00003239 ,0.00003290,-0.00002678,-0.00004922,0.00002247,-0.00011275,-0.00018480 ,-0.00026034,-0.00004645,0.00001760,0.00004166,0.00005296,0.00001562,- 0.00001380,0.00094146,0.00054509,-0.00036650,0.02326785,-0.13703531,0. 24016932,-0.00021465,-0.00004113,0.00003202,0.00004105,-0.00029141,-0. 00007411,-0.00097950,0.00231302,-0.00151973,0.00015729,-0.00115518,-0. 00249069,-0.00019952,-0.00020659,-0.00050505,-0.00059746,-0.00031055,0 .00013123,-0.01885003,0.01213101,-0.00145823,-0.00399273,-0.00419056,0 .00107228,-0.25963897,0.10301778,0.00656424,0.00646581,0.00275733,0.00 648954,0.00010971,0.00015723,-0.00012139,-0.00002745,-0.00002204,0.000 01448,0.00064158,0.00029748,0.00012677,0.00022754,0.00104056,-0.000970 25,-0.00023218,-0.00011579,0.00010887,-0.00023705,-0.00031616,0.000176 95,0.00002089,0.00000232,0.00004853,0.00000202,-0.00006669,-0.00003616 ,-0.00007331,-0.00015746,0.00025513,0.00040801,-0.00034971,-0.00052402 ,-0.00060526,-0.00012091,-0.00038890,0.27750574,0.00020353,0.00007076, 0.00013242,-0.00023944,0.00006764,-0.00015906,0.00124610,-0.00345686,0 .00468071,-0.00163714,0.00156341,0.00109384,-0.00021561,-0.00061530,-0 .00024903,-0.00027233,-0.00009418,0.00017356,-0.02062366,0.00855463,-0 .00011766,-0.00391582,-0.00258967,0.00085671,0.10660844,-0.10234131,0. 00085345,0.01757667,-0.01629792,-0.01867340,-0.00005747,0.00004603,-0. 00003136,-0.00014390,-0.00006898,-0.00001606,0.00056942,0.00025230,-0. 00000321,-0.00049635,0.00080036,-0.00072382,-0.00007776,-0.00005484,0. 00005104,-0.00024568,-0.00030460,0.00018246,-0.00002222,-0.00002877,-0 .00008040,0.00004431,0.00009415,0.00009526,-0.00006453,-0.00004723,0.0 0021341,-0.00115229,0.00113708,-0.00056850,0.01751753,-0.00705524,-0.0 0056436,-0.11385624,0.12021926,-0.00015917,0.00008539,0.00024257,-0.00 019894,0.00026676,0.00005529,0.00373202,-0.00464710,0.00409618,-0.0022 2669,0.00168761,-0.00112202,-0.00007452,-0.00002382,-0.00037028,0.0000 2249,-0.00002201,0.00020409,0.00223493,-0.00068656,0.00110898,-0.00107 486,0.00003090,0.00033228,0.00249625,0.00439040,-0.04812224,0.02605901 ,-0.02473132,-0.01736588,0.00006966,0.00003116,-0.00009941,-0.00000840 ,0.00000133,0.00003612,-0.00012311,-0.00004824,-0.00080937,0.00020138, 0.00004021,-0.00012132,-0.00008608,-0.00011256,0.00005780,-0.00000982, -0.00002983,0.00000974,0.00001926,0.00004334,0.00002743,0.00003017,0.0 0011812,0.00010770,0.00000713,0.00004798,-0.00001259,-0.00150876,-0.00 030159,0.00043064,-0.02210893,0.01000234,0.00315621,-0.00701549,0.0135 3856,0.05831308,0.00148581,-0.00075100,0.00064181,-0.00449827,-0.00083 924,0.00556879,-0.00004495,0.00056870,0.00019074,0.00128688,-0.0001407 9,-0.00086775,-0.00003303,0.00001602,0.00004374,-0.00001179,-0.0000099 5,-0.00004089,-0.00000444,-0.00008283,-0.00002830,0.00005166,0.0000206 8,-0.00000890,-0.00020552,0.00020999,0.00014536,-0.00004092,-0.0003011 2,-0.00025015,-0.07788583,0.05822891,0.06230169,0.00026752,0.00049147, -0.00069022,-0.00679235,0.01604762,0.01139420,-0.00001269,-0.00001490, 0.00002870,0.00000302,0.00000338,-0.00000408,0.00000228,0.00000361,-0. 00000447,-0.00013594,0.00010100,-0.00007479,0.00002236,0.00002321,-0.0 0021734,0.00000421,-0.00000238,-0.00000367,0.00000440,-0.00000816,0.00 000181,0.00004797,-0.00003021,-0.00001554,-0.00009861,-0.00009101,-0.0 0021954,0.08096327,-0.00005474,-0.00035081,0.00049236,-0.00305993,0.00 109312,0.00311035,-0.00015215,0.00000664,0.00000144,0.00121201,0.00058 902,0.00018806,-0.00000797,-0.00000402,-0.00001568,0.00001235,0.000003 75,0.00001557,-0.00000653,0.00005294,0.00000883,-0.00002224,-0.0000102 2,0.00000683,0.00000715,-0.00013684,-0.00018772,0.00031459,0.00006016, 0.00013570,0.06045449,-0.16247025,-0.12136532,0.00030132,-0.00002307,- 0.00017048,-0.00497423,0.00908480,0.00983283,-0.00000060,0.00000251,-0 .00001642,-0.00000067,-0.00000040,0.00000164,-0.00000057,-0.00000141,0 .00000203,-0.00013741,0.00014827,-0.00011911,-0.00011402,0.00016404,0. 00000944,0.00000144,-0.00000055,0.00000429,0.00000448,0.00000870,0.000 00234,-0.00002206,0.00001157,0.00000601,0.00007395,0.00007770,0.000111 04,-0.06444054,0.17240376,-0.00108675,0.00118812,-0.00115167,0.0055342 0,0.00048829,-0.00357250,0.00005924,-0.00026893,-0.00003092,-0.0009487 9,0.00060822,0.00106340,0.00000629,-0.00001424,-0.00003441,0.00003414, 0.00001618,0.00003578,-0.00001040,-0.00000636,-0.00002386,0.00000961,0 .00000547,0.00001099,-0.00000846,-0.00007345,-0.00006675,0.00002482,0. 00002273,0.00016405,0.06376180,-0.11790621,-0.17245660,-0.00019142,-0. 00019382,0.00041975,0.00208404,-0.01570700,-0.01172876,-0.00000916,-0. 00000518,-0.00002555,0.00000128,0.00000157,0.00000268,0.00000114,0.000 00111,0.00000280,0.00031015,-0.00022740,0.00021603,-0.00002344,-0.0002 5794,0.00020432,-0.00000217,0.00000117,0.00000220,0.00000338,0.0000054 1,0.00000452,0.00000054,0.00000016,0.00000819,0.00001598,-0.00000920,0 .00004188,-0.07071589,0.13002726,0.18512969,-0.00055048,0.00025302,0.0 0060217,0.00126062,0.00063421,-0.00224264,-0.00123836,-0.00112615,0.00 107050,0.00203515,0.00145948,-0.00058836,-0.00003050,-0.00009166,-0.00 002754,0.00012221,0.00005096,0.00006707,-0.00005690,0.00002710,0.00005 069,0.00012317,0.00006119,0.00004132,-0.00026682,-0.00022953,-0.000757 57,-0.00074956,0.00042899,-0.00064780,-0.10376522,0.09532480,-0.058636 12,-0.00293958,-0.00145085,0.00246748,0.01046676,-0.01978239,0.0115376 1,-0.00005998,-0.00005451,-0.00004711,0.00000959,0.00001126,0.00000283 ,0.00000814,0.00001009,0.00000293,-0.00000434,-0.00001201,-0.00008472, -0.00061586,0.00031816,0.00046511,0.00000036,0.00000993,0.00000053,0.0 0003642,0.00005552,0.00002174,0.00000556,0.00000032,0.00006472,0.00006 546,0.00007237,0.00008355,-0.00515382,0.00660961,-0.00545732,0.1105186 7,0.00008018,0.00009173,0.00015383,-0.00021165,0.00110358,-0.00107530, -0.00130541,-0.00094175,0.00120059,0.00008209,0.00118836,-0.00099296,- 0.00003979,-0.00009009,0.00001868,0.00009993,0.00004393,0.00002681,-0. 00009754,-0.00002347,-0.00000521,0.00014284,0.00007117,0.00002663,-0.0 0030976,-0.00047263,-0.00087051,0.00190975,0.00061018,0.00027872,0.091 61192,-0.20410511,0.09717142,-0.00301243,-0.00029526,0.00168569,0.0092 5463,-0.01339857,0.00614150,-0.00007204,-0.00006341,-0.00001906,0.0000 1269,0.00001476,-0.00000136,0.00000895,0.00001196,-0.00000059,-0.00007 408,0.00008763,-0.00016472,0.00024318,0.00015627,-0.00017130,-0.000002 69,0.00001091,-0.00000602,0.00004688,0.00005044,0.00002406,0.00004660, -0.00002166,0.00004686,-0.00019059,-0.00014002,-0.00017689,0.00782637, -0.01388641,0.01033588,-0.10061847,0.21911748,0.00075031,0.00026958,-0 .00043883,-0.00105179,-0.00095038,0.00161853,0.00066152,0.00072157,0.0 0024663,-0.00027354,-0.00179901,0.00074753,-0.00002030,0.00002259,0.00 003387,-0.00002480,-0.00001579,-0.00003148,0.00004154,-0.00005525,-0.0 0001752,0.00001481,0.00000189,-0.00001203,-0.00028051,0.00017640,0.000 18079,-0.00106628,-0.00033642,-0.00066271,-0.05606313,0.09683721,-0.10 757092,0.00369864,0.00120004,-0.00166171,-0.01192226,0.01614652,-0.011 15490,0.00000679,0.00000202,0.00002339,-0.00000095,-0.00000033,-0.0000 0274,-0.00000034,0.00000024,-0.00000279,0.00003562,-0.00016834,0.00014 072,0.00041826,-0.00044513,-0.00019000,0.00000349,-0.00000728,-0.00000 321,-0.00001124,-0.00001867,-0.00000461,0.00000176,-0.00001314,-0.0000 2238,0.00008842,-0.00005828,-0.00005140,0.01018422,-0.01699659,0.01199 029,0.06045670,-0.10787740,0.11429802,-0.00016882,0.00020550,-0.000355 59,0.00155509,0.00060617,0.00031808,0.00175832,-0.00170813,0.00026512, -0.00594052,-0.00321782,0.00213593,0.00010718,0.00002880,0.00008692,-0 .00014401,-0.00003905,-0.00009667,0.00008548,-0.00000481,0.00007246,-0 .00008993,-0.00003832,-0.00005755,0.00015584,0.00029037,0.00054313,-0. 00074272,0.00016621,-0.00078642,-0.20717557,-0.07320240,-0.11010211,0. 00031289,0.00068701,-0.00052150,-0.01418780,-0.00435995,-0.01459583,0. 00005516,0.00004767,0.00007836,-0.00000766,-0.00000975,-0.00000631,-0. 00000650,-0.00000830,-0.00000906,0.00005384,-0.00003852,0.00008711,-0. 00000031,-0.00008926,0.00005349,0.,0.00002720,-0.00001663,-0.00002203, -0.00003315,-0.00002044,-0.00003151,0.00000620,-0.00005065,0.00000673, -0.00002716,0.00004797,0.01043051,0.00418261,0.00663321,-0.00966912,-0 .00570032,-0.00545325,0.22306553,0.00011013,-0.00002852,-0.00008089,0. 00097334,0.00030763,0.00008103,0.00008966,-0.00189147,0.00094804,-0.00 506030,-0.00025949,0.00115182,0.00004230,-0.00003161,0.00005563,-0.000 05056,-0.00000559,-0.00004723,0.00000700,0.00001843,0.00005704,-0.0000 1061,0.00000156,-0.00002487,0.00005087,-0.00013187,-0.00018807,0.00082 510,0.00043733,-0.00018824,-0.07325089,-0.08034544,-0.04859912,0.00024 285,0.00017391,-0.00008221,-0.00824230,-0.00554576,-0.01095740,0.00000 591,0.00000436,0.00003816,0.00000076,-0.00000027,-0.00000440,-0.000000 25,-0.00000041,-0.00000535,0.00005702,0.00003815,0.00000504,0.00002545 ,0.00006718,-0.00000418,0.00000086,0.00002325,-0.00001230,0.00000939,0 .00000627,-0.00000137,-0.00001708,0.00000500,-0.00000609,-0.00004789,- 0.00004386,0.00001133,-0.01632299,-0.00674825,-0.00896637,0.01883408,0 .01078149,0.01241318,0.08172468,0.08292945,0.00006015,-0.00007514,0.00 019749,-0.00119378,0.00031337,0.00099632,-0.00013734,0.00116564,-0.000 58468,0.00569683,0.00257033,-0.00001982,-0.00002606,0.00004640,-0.0000 4761,0.00000583,-0.00001256,0.00002530,0.00002169,0.00003144,-0.000022 08,-0.00004997,-0.00002802,0.00001242,0.00009541,0.00004933,0.00012557 ,-0.00051999,-0.00033777,0.00010865,-0.11324547,-0.05106256,-0.1259519 0,-0.00038216,-0.00028469,0.00023804,0.01459025,0.00549042,0.01014352, 0.00001646,0.00001704,-0.00002641,-0.00000435,-0.00000395,0.00000361,- 0.00000286,-0.00000376,0.00000457,-0.00004899,0.00000019,-0.00001036,- 0.00002404,-0.00003094,-0.00006739,0.00000359,-0.00002255,0.00001277,- 0.00001459,-0.00001194,-0.00000105,-0.00003458,0.00001230,-0.00000603, 0.00011031,0.00010347,0.00014639,-0.01696369,-0.00553853,-0.01048556,- 0.00930623,-0.00632871,-0.00736248,0.12120122,0.05385190,0.13256143,0. 00086563,0.00055922,0.00035330,-0.00173871,0.00327577,-0.00152435,-0.0 0002169,0.00010269,0.00029546,0.00070669,-0.00052497,-0.00019487,-0.00 001533,0.00001123,0.00001510,-0.00001175,-0.00000985,-0.00001657,0.000 00536,-0.00000250,0.00000626,-0.00000156,-0.00000366,-0.00000484,-0.00 001475,0.00002481,0.00000755,0.00002337,-0.00013413,-0.00004337,-0.000 01259,-0.00063044,0.00031284,-0.08087252,0.06592671,0.06264893,-0.0061 4048,0.00643381,0.01017085,0.00000210,0.00000122,0.00001091,-0.0000006 3,-0.00000002,-0.00000130,-0.00000031,-0.00000011,-0.00000106,-0.00007 448,0.00006988,-0.00003410,-0.00030716,0.00017660,-0.00014939,-0.00000 246,-0.00000632,0.00000065,-0.00000049,-0.00000339,-0.00000228,0.00000 016,-0.00000188,-0.00000550,0.00000365,0.00000060,-0.00000333,0.000319 75,-0.00024059,-0.00005789,-0.00009010,-0.00010842,-0.00010940,0.00000 737,-0.00005317,-0.00004753,0.08385787,-0.00094380,-0.00058183,-0.0010 2310,0.00493403,-0.00446898,0.00279718,0.00005477,-0.00024417,-0.00027 861,-0.00092269,0.00127410,0.00021231,0.00000967,-0.00002030,-0.000039 18,0.00004374,0.00002060,0.00004599,-0.00001509,-0.00000121,-0.0000167 2,0.00001402,0.00000784,0.00001832,0.00002308,-0.00006327,-0.00005936, -0.00001278,0.00010596,0.00019054,-0.00009978,0.00057067,-0.00035522,0 .06598314,-0.17206299,-0.11542310,0.00541649,-0.01406168,-0.02090116,- 0.00001021,-0.00000652,-0.00003184,0.00000156,0.00000139,0.00000356,0. 00000124,0.00000108,0.00000362,0.00023614,-0.00016635,0.00014071,0.000 35239,-0.00019679,0.00021846,0.00000019,0.00000302,0.00000387,0.000003 96,0.00000792,0.00000699,0.00000175,0.00000505,0.00001863,-0.00000399, 0.00001467,0.00000281,-0.00035628,-0.00025772,0.00078789,0.00003338,0. 00040570,0.00013793,0.00006948,0.00007564,0.00006391,-0.07374805,0.184 99626,-0.00022671,0.00061897,0.00070852,-0.00266662,0.00299121,-0.0007 7701,0.00014389,0.00015078,0.00029086,0.00085462,-0.00047860,0.0005010 3,-0.00000952,0.00000060,0.00000009,0.00000325,0.00000013,-0.00000094, -0.00000171,-0.00000181,-0.00000155,0.00000542,0.00000210,0.00000112,- 0.00000827,-0.00001089,-0.00003067,0.00006266,-0.00011147,0.00006708,0 .00020246,-0.00032399,0.00010442,0.06456484,-0.12000330,-0.16227154,-0 .00571172,0.01122847,0.01092873,-0.00000268,-0.00000283,0.00000011,0.0 0000045,0.00000062,-0.00000012,0.00000034,0.00000046,-0.00000003,-0.00 014453,0.00012380,-0.00008534,-0.00005063,0.00009353,-0.00005687,-0.00 000152,-0.00000141,0.00000021,0.00000177,0.00000101,0.00000052,0.00000 060,-0.00000120,0.00000139,0.00000281,-0.00000094,0.00000416,-0.000007 54,0.00057108,-0.00020015,-0.00011479,-0.00016433,0.00018218,0.0000800 6,0.00002867,0.00002443,-0.06885229,0.12819671,0.17189961,-0.00014417, -0.00005210,-0.00000334,0.00094354,-0.00001052,0.00045319,0.00099911,- 0.00118225,-0.00042969,-0.00229637,0.00323384,-0.00193069,0.00005193,0 .00002016,0.00003927,-0.00007240,-0.00002006,-0.00004675,0.00004780,0. 00000393,0.00004535,-0.00004614,-0.00001904,-0.00002876,0.00003978,0.0 0014926,0.00023636,-0.00038003,0.00052173,-0.00061589,-0.00004610,-0.0 0033825,0.00053198,-0.19865707,-0.06550583,-0.11882017,-0.01018322,-0. 00735291,-0.00515363,0.00002772,0.00002342,0.00003815,-0.00000377,-0.0 0000470,-0.00000313,-0.00000306,-0.00000408,-0.00000428,0.00002043,0.0 0001009,0.00002672,0.00004067,0.00001539,0.00004618,0.00000230,0.00001 099,-0.00000755,-0.00000908,-0.00001511,-0.00001014,-0.00001441,0.0000 0174,-0.00002592,-0.00000020,-0.00003552,0.00001619,0.00001872,0.00002 975,0.00011111,0.00008932,0.00016195,0.00014566,0.00052599,-0.00001716 ,0.00016875,0.01042449,0.00368280,0.00786435,0.21289169,0.00007400,0.0 0036052,0.00020939,-0.00127618,0.00091481,-0.00040199,0.00029450,0.001 24658,0.00077538,0.00466912,-0.00406584,0.00272852,-0.00004365,-0.0000 1906,-0.00003871,0.00005928,0.00001692,0.00003944,-0.00003850,-0.00000 580,-0.00003936,0.00003532,0.00001507,0.00002397,-0.00002273,-0.000097 95,-0.00017008,0.00019617,-0.00043231,0.00043974,-0.00027947,0.0004491 5,-0.00047224,-0.06871527,-0.07713196,-0.05178495,0.01859450,0.0103610 7,0.01397271,-0.00002139,-0.00001796,-0.00003206,0.00000307,0.00000347 ,0.00000307,0.00000245,0.00000327,0.00000344,-0.00004470,0.00000695,-0 .00003768,-0.00009847,0.00000830,-0.00007248,-0.00000128,-0.00000266,0 .00000730,0.00000561,0.00001132,0.00000873,0.00001187,-0.00000166,0.00 002009,0.00001164,0.00002810,-0.00001061,-0.00003947,0.00000327,0.0000 0710,0.00005141,0.00009851,-0.00029497,-0.00016232,-0.00042291,0.00048 982,-0.01715417,-0.00634390,-0.01095969,0.07194123,0.07989764,-0.00008 102,0.00007053,-0.00008535,0.00086915,-0.00030262,0.00068886,0.0003430 4,-0.00132794,-0.00019559,-0.00338825,0.00343125,-0.00083836,0.0000525 1,0.00002729,0.00005082,-0.00007800,-0.00002464,-0.00005715,0.00004043 ,0.00000820,0.00004609,-0.00004505,-0.00001881,-0.00003230,0.00005580, 0.00011031,0.00021446,-0.00017266,0.00039964,-0.00052444,0.00009159,-0 .00019887,0.00017230,-0.11815867,-0.04854525,-0.13876621,-0.00977334,- 0.00987622,-0.00968524,0.00002668,0.00002181,0.00004493,-0.00000357,-0 .00000449,-0.00000414,-0.00000301,-0.00000388,-0.00000515,0.00000913,0 .00003247,0.00003068,0.00000382,0.00003738,0.00002370,0.00000149,0.000 00384,-0.00000680,-0.00000701,-0.00001449,-0.00000912,-0.00001509,0.00 000119,-0.00002745,-0.00000605,-0.00003621,0.00000374,-0.00005845,0.00 005856,0.00009712,0.00015243,0.00003912,0.00027366,0.00033862,0.000602 65,-0.00023688,-0.01517923,-0.00448196,-0.01096359,0.13086025,0.053933 56,0.14724374,0.00006499,-0.00008572,-0.00004096,0.00100959,-0.0009082 7,-0.00057859,0.00014702,0.00007218,0.00001557,0.00175951,0.00020940,0 .00037082,-0.00000713,-0.00001421,-0.00000840,0.00001557,0.00001069,0. 00001687,-0.00000396,-0.00000173,-0.00000745,0.00000827,0.00000751,0.0 0001045,-0.00000225,-0.00002572,-0.00003625,0.00001188,-0.00007838,0.0 0011094,-0.00048135,0.00154993,-0.00102982,-0.18611823,-0.08315827,0.1 1222110,0.00740252,0.00721924,-0.00899556,-0.00000875,-0.00000863,-0.0 0001628,0.00000031,0.00000117,0.00000143,0.00000119,-0.00000033,0.0000 0181,0.00002103,-0.00001477,0.00000791,0.00002758,-0.00001828,-0.00000 059,-0.00001083,-0.00001395,-0.00001538,0.00000064,0.00000420,0.000002 98,0.00000435,-0.00000051,0.00000542,0.00000153,0.00000579,0.00000620, -0.00005040,0.00004114,-0.00007395,0.00047451,0.00035039,-0.00028715,0 .00011035,0.00017848,-0.00001885,-0.00693407,-0.00472648,0.00399540,-0 .01427242,-0.00811529,0.01414648,0.19676587,0.00025444,0.00008471,-0.0 0005549,-0.00068585,0.00237047,-0.00045180,-0.00000410,0.00001045,-0.0 0002341,-0.00053742,0.00148407,-0.00198297,-0.00000626,0.00001349,0.00 000152,0.00000042,-0.00000452,-0.00000539,-0.00000474,-0.00000135,-0.0 0000175,0.00000751,0.00000071,-0.00000279,-0.00002194,0.00001227,-0.00 000918,0.00001902,0.00017152,-0.00015008,0.00344722,-0.00366769,0.0020 5638,-0.07876201,-0.09454926,0.06367926,-0.02109042,-0.01325348,0.0157 1972,-0.00000028,-0.00000070,0.00000622,0.00000048,0.00000057,-0.00000 075,0.00000010,0.00000120,-0.00000077,0.00002982,-0.00004911,0.0000232 0,-0.00014904,0.00011084,-0.00008006,0.00000050,0.00000025,0.00000197, 0.00000092,-0.00000037,-0.00000145,0.00000277,-0.00000278,-0.00000156, -0.00001251,-0.00001702,-0.00001924,-0.00001399,0.00021867,0.00006353, -0.00095013,-0.00056368,0.00119809,0.00022292,0.00021594,-0.00024149,0 .01608893,0.01090896,-0.01189133,-0.00541040,-0.00459652,0.00577533,0. 08763284,0.10114988,-0.00003819,-0.00009163,0.00010964,-0.00039219,-0. 00182194,0.00122272,-0.00019287,0.00017563,0.00000022,0.00075269,-0.00 087333,0.00116629,-0.00000136,0.00000270,-0.00000456,0.00000407,0.0000 0413,0.00000902,-0.00000019,0.00000396,-0.00000438,-0.00000182,-0.0000 0052,0.00000581,0.00001289,-0.00002247,-0.00001541,0.00003664,-0.00022 287,0.00015437,-0.00263477,0.00280768,-0.00116505,0.10862385,0.0650441 2,-0.13461153,0.01398839,0.00681709,-0.01243736,-0.00000297,-0.0000031 5,-0.00000971,-0.00000059,0.00000053,0.00000078,0.00000035,-0.00000091 ,0.00000126,-0.00003984,0.00000688,-0.00003140,0.00005574,-0.00006573, 0.00002128,-0.00001924,-0.00002275,-0.00002463,0.00000006,0.00000070,0 .00000164,0.00000023,0.00000043,0.00000140,0.00000964,0.00001472,0.000 01717,-0.00023192,-0.00018290,0.00031553,0.00082311,0.00077696,-0.0004 1672,0.00014351,-0.00002966,0.00018365,0.01245594,0.00965012,-0.010293 31,-0.01352474,-0.00834907,0.01253556,-0.11987195,-0.07356439,0.143274 02,0.00000546,0.00000789,0.00001419,-0.00002817,-0.00000567,-0.0000268 5,0.00006633,-0.00006790,0.00010397,-0.00007546,0.00002475,-0.00005125 ,-0.00014486,-0.00003227,0.00022945,0.00025838,0.00013192,-0.00083220, -0.00013997,0.00008865,0.00035792,0.00098808,0.00107313,-0.00019814,0. 00025959,-0.00003752,0.00003051,-0.00010625,-0.00013212,-0.00015122,-0 .00000826,-0.00000550,-0.00000346,-0.00000582,-0.00000351,-0.00000180, 0.00005953,0.00001058,0.00003357,0.00063377,0.00273484,-0.00003462,-0. 21285659,-0.11983886,0.06252388,-0.00030490,0.00082190,0.00021121,0.00 000076,0.00000135,-0.00000366,-0.00000057,-0.00000020,-0.00000090,0.00 000660,0.00001693,0.00006632,0.00046974,-0.00008159,-0.00019026,-0.000 04015,-0.00003870,-0.00000427,-0.00000626,-0.00001355,-0.00002951,0.00 000053,0.00000013,0.00000105,0.00000577,0.00000632,-0.00000090,-0.0000 0545,-0.00000083,-0.00000113,-0.00000032,0.00000127,0.00000024,-0.0000 0262,0.00000209,-0.00000270,0.00000079,0.00000012,0.00000011,0.2281372 1,0.00001082,0.00001370,0.00000766,-0.00002374,-0.00000656,-0.00002448 ,0.00006386,-0.00005512,0.00014674,-0.00006643,0.00002494,-0.00005443, -0.00032817,0.00026326,0.00008624,0.00128119,0.00125255,0.00028740,0.0 0271095,-0.00105584,0.00124921,-0.00305486,-0.00865965,-0.00336768,-0. 00023939,0.00030634,0.00005859,-0.00002181,-0.00000716,-0.00013258,-0. 00000754,-0.00000529,-0.00000260,-0.00000545,-0.00000348,-0.00000204,0 .00005701,0.00001299,0.00003299,-0.02373127,-0.01276914,0.01156602,-0. 11650861,-0.13025248,0.04247496,-0.00045694,0.00083823,0.00019426,0.00 000032,-0.00000040,-0.00000383,0.00000050,0.00000137,0.00000212,0.0000 5007,0.00002687,-0.00008103,-0.00021099,0.00049392,0.00016279,0.000081 98,0.00004811,-0.00003603,-0.00012481,-0.00005833,-0.00003383,0.000001 37,-0.00000033,0.00000095,0.00000571,0.00000656,-0.00000032,-0.0000050 8,-0.00000060,-0.00000168,-0.00000027,0.00000110,0.00000022,-0.0000025 3,0.00000196,-0.00000252,0.00000072,0.00000010,0.00000018,0.12779076,0 .14192138,0.00000809,0.00000503,0.00000073,-0.00000874,-0.00000263,-0. 00000964,0.00001824,-0.00003120,0.00008705,-0.00003052,0.00001425,-0.0 0002690,-0.00025667,-0.00001663,0.00013370,0.00034334,0.00062046,0.000 78709,0.00038848,-0.00024408,0.00041040,-0.00111368,-0.00373764,-0.000 01943,0.00006533,0.00006271,0.00003419,-0.00004093,-0.00005004,-0.0000 8546,-0.00000342,-0.00000277,-0.00000129,-0.00000226,-0.00000161,-0.00 000100,0.00002388,0.00000567,0.00001527,-0.01141383,-0.00680558,0.0019 6211,0.06330286,0.04522006,-0.06977003,-0.00019766,0.00037824,0.000222 73,-0.00000006,-0.00000035,-0.00000260,0.00000080,0.00000200,0.0000009 0,0.00003145,-0.00003036,0.00001592,0.00006908,0.00001602,-0.00013888, 0.00000549,0.00000342,-0.00000989,-0.00003513,-0.00001529,-0.00002978, 0.00000061,-0.00000006,0.00000049,0.00000263,0.00000325,-0.00000028,-0 .00000228,-0.00000013,-0.00000076,-0.00000015,0.00000046,0.00000009,-0 .00000107,0.00000092,-0.00000108,0.00000035,0.00000008,0.,-0.06878058, -0.04681104,0.07086041,0.00000725,0.00000534,-0.00000588,-0.00000094,- 0.00000189,-0.00000288,0.00000331,0.00000934,0.00006043,-0.00001389,0. 00000039,-0.00000979,0.00003678,0.00054840,0.00041082,0.00154056,-0.00 033070,-0.00003944,-0.00033457,0.00013559,-0.00009072,0.00032163,-0.00 019373,-0.00019230,0.00009376,-0.00001704,-0.00002244,-0.00002860,-0.0 0004955,-0.00004475,-0.00000094,-0.00000098,-0.00000055,-0.00000059,-0 .00000065,-0.00000018,0.00000921,0.00000214,0.00000600,-0.00250911,-0. 00180853,0.00146166,-0.04663858,0.00206739,-0.00407101,-0.00039436,0.0 0021153,0.00005895,-0.00000003,-0.00000084,-0.00000031,0.00000116,0.00 000210,0.00000225,0.00002288,0.00000368,0.00015057,0.00003941,-0.00004 195,-0.00002191,-0.00001162,-0.00001701,0.00001003,0.00000406,0.000011 87,0.00000325,0.00000003,0.00000010,0.,0.00000098,0.00000095,-0.000000 08,-0.00000083,-0.00000008,-0.00000003,0.00000002,0.00000016,0.0000000 4,-0.00000039,0.00000027,-0.00000035,-0.00000010,0.00000009,0.00000002 ,0.00147029,-0.00034897,0.02513403,0.04533857,-0.00002603,-0.00000378, 0.00005163,-0.00004379,-0.00000091,-0.00003007,0.00011087,-0.00007116, -0.00019349,-0.00007149,0.00001163,-0.00001801,0.00208834,-0.00034512, 0.00012993,-0.00112713,-0.00519692,-0.00766505,-0.00027880,0.00018357, -0.00028947,0.00086237,0.00202212,0.00111164,0.00002719,0.00001260,0.0 0007962,-0.00001359,0.00001167,0.00004301,-0.00000715,-0.00000246,-0.0 0000374,-0.00000595,-0.00000318,-0.00000058,0.00005686,0.00000362,0.00 002289,-0.00102773,0.00506260,-0.02708358,0.00117774,-0.05034090,0.025 81888,-0.00032017,0.00048246,0.00031416,0.00000327,0.00000745,0.000003 51,-0.00000586,-0.00001356,-0.00000957,-0.00019669,0.00006175,-0.00007 231,0.00001363,-0.00002415,0.00008769,-0.00002581,-0.00002824,0.000000 43,0.00000006,0.00000234,0.00000384,-0.00000090,0.00000056,0.00000140, 0.00000376,0.00000260,-0.00000114,-0.00000466,-0.00000182,0.00000070,- 0.00000066,0.00000175,0.00000005,-0.00000227,0.00000208,-0.00000263,0. 00000098,-0.00000024,0.00000045,0.00204776,-0.00145443,0.01762434,-0.0 0186532,0.05163066,-0.00002051,0.00000344,0.00005671,-0.00005593,-0.00 000428,-0.00004188,0.00015295,-0.00008925,-0.00013382,-0.00010742,0.00 001972,-0.00004040,0.00185569,-0.00009147,0.00040972,-0.00072392,-0.00 389120,-0.00290537,-0.00044894,0.00004379,-0.00022694,-0.00007255,0.00 042527,0.00165724,0.00016076,0.00002149,0.00005892,-0.00007215,-0.0000 5665,-0.00002825,-0.00001088,-0.00000526,-0.00000513,-0.00000834,-0.00 000463,-0.00000143,0.00008469,0.00000905,0.00003758,-0.00033318,0.0058 0647,-0.01238001,-0.00365941,0.02188478,-0.31648094,-0.00051879,0.0003 5419,-0.00000175,0.00000426,0.00000760,0.00000176,-0.00000581,-0.00001 251,-0.00000863,-0.00013047,0.00019332,0.00004596,0.00006680,-0.000096 74,-0.00018243,-0.00003111,-0.00003713,0.00000045,-0.00001963,0.000002 55,-0.00000511,-0.00000070,0.00000072,0.00000177,0.00000639,0.00000534 ,-0.00000150,-0.00000718,-0.00000214,0.00000015,-0.00000067,0.00000233 ,0.00000015,-0.00000350,0.00000283,-0.00000383,0.00000117,-0.00000019, 0.00000064,-0.00096809,-0.00006490,-0.00671804,0.00437607,-0.02437179, 0.34203649,0.00000385,0.00000221,-0.00001109,0.00001367,0.00000008,0.0 0000799,-0.00002986,0.00001609,0.00005333,0.00002676,-0.00000264,0.000 00642,-0.00003986,0.00007818,0.00034713,0.00063070,-0.00023814,0.00094 249,-0.00152459,-0.00125660,-0.00069466,0.00011435,0.00143995,0.000550 50,0.00021292,-0.00017679,-0.00000995,-0.00005015,-0.00008916,-0.00003 437,0.00000205,0.00000138,0.00000110,0.00000255,0.00000123,0.00000026, -0.00001822,-0.00000166,-0.00000803,-0.00148075,-0.00144721,-0.0009596 0,-0.23892306,0.10845109,-0.06407137,0.00079572,0.00128078,0.00058613, -0.00000129,-0.00000285,-0.00000235,0.00000160,0.00000393,0.00000312,0 .00002358,-0.00001783,0.00001550,-0.00123101,-0.00241150,-0.00087117,- 0.00004238,-0.00002543,0.00000413,0.00003540,0.00001479,-0.00001296,0. 00000046,-0.00000022,-0.00000065,-0.00000179,-0.00000123,-0.00000081,0 .00000154,0.00000105,-0.00000079,0.00000029,-0.00000054,-0.00000009,0. 00000074,-0.00000075,0.00000094,-0.00000036,0.00000022,0.00000004,-0.0 1907336,0.01210318,-0.00763831,0.00109454,-0.00136696,0.00073110,0.259 20792,-0.00000685,-0.00001376,-0.00001522,0.00003954,0.00001193,0.0000 4188,-0.00009470,0.00010308,-0.00017781,0.00011859,-0.00003318,0.00008 710,0.00001410,-0.00036203,-0.00094234,-0.00131103,0.00221849,0.001604 73,0.00036473,-0.00097919,-0.00027294,-0.00132902,0.00186906,0.0002687 6,-0.00054946,0.00006229,-0.00000051,0.00019054,0.00025582,0.00026836, 0.00001285,0.00000952,0.00000569,0.00000904,0.00000548,0.00000288,-0.0 0009260,-0.00001762,-0.00005481,0.02845758,-0.01126157,0.01099757,0.10 626508,-0.10714955,0.03385847,-0.00080061,-0.00517860,-0.00304755,-0.0 0000132,-0.00000021,0.00000796,0.00000080,-0.00000049,0.00000051,-0.00 018809,-0.00016473,-0.00037327,-0.00197958,-0.00071096,-0.00012489,0.0 0007800,0.00006936,-0.00002105,0.00001182,-0.00000506,0.00002750,-0.00 000082,-0.00000036,-0.00000189,-0.00000968,-0.00001016,0.00000022,0.00 000848,0.00000168,0.00000117,0.00000026,-0.00000183,-0.00000032,0.0000 0402,-0.00000312,0.00000415,-0.00000129,0.00000001,-0.00000069,-0.0152 7161,0.00912679,-0.00617065,0.00095737,-0.00158176,0.00005472,-0.11613 123,0.11409166,0.00000933,-0.00000165,-0.00002320,0.00002033,0.0000045 0,0.00001869,-0.00003934,0.00000900,0.00007559,0.00005200,0.00000576,0 .00002709,-0.00026540,-0.00075795,-0.00023191,0.00040334,0.00112612,0. 00162161,-0.00073770,-0.00030240,0.00021904,-0.00034789,0.00130651,0.0 0017830,0.00001871,-0.00005681,-0.00006023,-0.00001427,-0.00002333,-0. 00002710,0.00000674,0.00000250,0.00000505,0.00000364,0.00000215,0.0000 0141,-0.00003984,-0.00000265,-0.00002353,0.01450558,-0.00600548,0.0021 9078,-0.06537576,0.03561155,-0.06913965,-0.00029044,-0.00259669,-0.000 96772,-0.00000381,-0.00000280,-0.00000158,0.00000221,0.00000628,0.0000 0399,-0.00016448,-0.00012744,-0.00044656,-0.00034641,-0.00055878,0.000 00472,0.00000595,0.00000840,-0.00000415,0.00001259,-0.00000776,-0.0000 0764,0.00000109,-0.00000034,-0.00000086,-0.00000247,-0.00000125,0.0000 0033,0.00000356,0.00000182,-0.00000100,0.00000003,-0.00000110,-0.00000 012,0.00000151,-0.00000129,0.00000176,-0.00000175,0.00000005,-0.000002 33,0.00799352,-0.00525670,0.00215881,-0.02724048,0.01413496,-0.0063254 2,0.07139956,-0.03603360,0.06995236,0.00001207,0.00001368,0.00000390,- 0.00002456,-0.00000922,-0.00002846,0.00005324,-0.00008578,0.00019843,- 0.00007606,0.00003382,-0.00006916,-0.00016105,-0.00022690,0.00019186,0 .00192039,0.00020337,0.00036299,0.00011490,-0.00111879,0.00146126,-0.0 0727156,0.00267538,-0.00280460,-0.00027812,0.00048084,-0.00009290,-0.0 0006951,-0.00011804,-0.00026018,-0.00000889,-0.00000614,-0.00000288,-0 .00000633,-0.00000413,-0.00000266,0.00006447,0.00001563,0.00004061,-0. 01777257,-0.01955043,0.01439736,0.00049243,-0.00069892,-0.00021527,-0. 19159150,-0.10649868,0.08146501,-0.00000057,-0.00000175,-0.00000769,0. 00000067,0.00000348,0.00000175,0.00012391,0.00002916,-0.00005444,-0.00 026965,0.00020440,-0.00014905,0.00007664,0.00000603,-0.00001840,-0.000 15644,-0.00014115,-0.00002524,0.00000184,-0.00000051,0.00000097,0.0000 0743,0.00000835,-0.00000018,-0.00000603,-0.00000050,-0.00000234,-0.000 00028,0.00000115,0.00000028,-0.00000297,0.00000235,-0.00000294,0.00000 065,0.00000030,-0.00000006,0.00016311,0.00093227,0.00010465,0.00009496 ,-0.00002221,-0.00016312,0.00034766,0.00010437,-0.00030288,0.20766895, 0.00000064,-0.00000469,0.00000551,-0.00000329,0.00000315,0.00000130,0. 00000726,0.00000671,-0.00003631,-0.00000160,-0.00000479,0.00001103,-0. 00011430,0.00011243,-0.00019502,-0.00055998,0.00018673,-0.00038214,0.0 0056555,0.00083629,-0.00008302,0.00283269,-0.00029682,0.00098834,0.000 15301,-0.00019530,0.00008781,0.00000128,0.00005093,0.00006873,0.000000 20,0.00000053,-0.00000027,0.00000016,0.00000034,0.00000043,-0.00000112 ,-0.00000219,-0.00000379,0.00898151,0.00656170,-0.00717295,0.00009660, -0.00013087,-0.00024868,-0.11035822,-0.13100443,0.06347761,0.00000174, 0.00000256,0.00000410,0.00000035,-0.00000146,-0.00000063,-0.00003766,- 0.00000863,0.00000132,-0.00007852,-0.00001577,-0.00008275,-0.00001715, -0.00000861,-0.00000170,0.00006028,0.00004505,-0.00000273,-0.00000062, 0.00000022,0.00000007,-0.00000093,-0.00000112,-0.00000024,0.00000022,- 0.00000021,0.00000054,-0.00000007,0.00000013,-0.00000006,0.00000012,-0 .00000013,0.00000007,0.00000024,-0.00000017,0.00000022,0.00084672,-0.0 0065638,-0.00017579,0.00012019,-0.00002018,-0.00000974,-0.00015709,0.0 0014615,0.00003581,0.11749283,0.13868821,0.00000485,0.00000032,-0.0000 0883,0.00000571,0.00000079,0.00000339,-0.00001331,-0.00000582,0.000038 89,0.00001137,0.00000662,-0.00000028,0.00009353,-0.00022456,0.00019187 ,0.00033879,-0.00009001,0.00051169,-0.00045132,-0.00007102,0.00046848, -0.00224123,0.00050727,-0.00002816,-0.00009800,0.00008126,-0.00003024, 0.00000397,-0.00000566,-0.00003274,0.00000099,0.00000012,0.00000079,0. 00000068,0.00000037,0.,-0.00000760,-0.00000027,-0.00000244,-0.00672966 ,-0.00478479,0.00118131,0.00042718,-0.00015561,-0.00020016,0.08424374, 0.06308562,-0.09213251,-0.00000076,-0.00000156,-0.00000103,0.00000125, 0.00000239,0.00000220,0.00007321,0.00000238,0.00001547,-0.00006892,0.0 0005292,-0.00003727,0.00001639,0.00000994,0.00000262,-0.00002912,-0.00 003107,0.00000006,0.00000037,-0.00000015,-0.00000009,-0.00000011,0.000 00019,0.00000018,0.00000046,0.00000046,-0.00000041,0.00000007,-0.00000 022,-0.00000003,0.00000026,-0.00000022,0.00000033,-0.00000013,0.000000 11,-0.00000011,0.00006358,-0.00025272,0.00018520,0.00005615,-0.0000203 7,0.00012113,-0.00009636,-0.00013298,-0.00003150,-0.08962542,-0.068799 96,0.09673834,-0.00002397,-0.00000167,-0.00002031,0.00003540,-0.000005 10,0.00001456,-0.00008390,0.00001664,-0.00005874,0.00007533,-0.0000182 5,0.00002711,0.00019417,-0.00010168,0.00005380,0.00162900,-0.00165184, 0.00069786,0.00011549,-0.00002633,-0.00011777,0.00268802,-0.00050484,0 .00002326,0.00001040,-0.00000029,0.00002310,0.00007031,-0.00002385,0.0 0000256,0.00000703,0.00000383,0.00000306,0.00000577,0.00000273,0.00000 096,-0.00005073,-0.00000896,-0.00002384,-0.00155111,0.02973970,0.01298 797,-0.00529060,0.00143581,-0.00187152,-0.04870369,0.01489892,0.004149 60,-0.00000515,-0.00000773,-0.00001119,-0.00000118,0.00000064,-0.00000 087,0.00008301,-0.00000851,0.00004952,0.00020074,-0.00005727,0.0000599 1,-0.00002339,0.00000404,0.00000819,0.00002498,0.00000670,0.00000046,0 .00000069,-0.00000046,-0.00000135,-0.00000448,-0.00000395,0.00000110,0 .00000482,0.00000140,0.,0.00000066,-0.00000163,-0.00000013,0.00000235, -0.00000193,0.00000255,-0.00000194,0.00000085,-0.00000098,0.00020897,- 0.00000589,-0.00014880,0.00000527,-0.00018573,0.00000848,-0.00016425,0 .00167052,0.00061240,0.00223295,-0.02125074,-0.00964324,0.05074684,0.0 0001138,-0.00000213,0.00000507,-0.00001038,0.00000471,-0.00000070,0.00 002797,0.00000840,-0.00000095,-0.00003039,0.00000298,0.00000196,0.0000 0810,0.00001881,0.00008490,-0.00030650,0.00088374,0.00032101,0.0000044 5,0.00022494,0.00007819,-0.00084707,0.00150223,0.00031639,0.00003147,- 0.00006700,0.00000317,-0.00001780,0.00003301,0.00004783,-0.00000175,-0 .00000042,-0.00000082,-0.00000126,-0.00000044,-0.00000014,0.00000928,0 .00000046,0.00000214,-0.00233440,-0.01303744,-0.00540912,0.00316712,-0 .00039800,0.00138172,0.01843985,-0.29279174,-0.08896331,0.00000215,0.0 0000443,0.00000649,0.00000091,-0.00000042,0.00000064,-0.00004251,0.000 01034,-0.00001305,-0.00015743,0.00006997,-0.00002265,-0.00000507,-0.00 000513,0.00000172,0.00001680,0.00001217,0.00000335,-0.00000050,0.00000 030,0.00000037,0.00000045,0.00000010,-0.00000053,-0.00000089,-0.000000 45,0.00000039,-0.00000033,0.00000053,-0.00000002,-0.00000037,0.0000004 2,-0.00000057,0.00000077,-0.00000041,0.00000047,-0.00001456,0.00048182 ,0.00006336,-0.00009405,0.00011525,-0.00011126,0.00015749,-0.00067652, -0.00057526,0.00215544,-0.01395524,-0.00620007,-0.01746504,0.31654246, -0.00001549,-0.00000078,-0.00002473,0.00003546,-0.00000486,0.00001574, -0.00008581,0.00000841,0.00000929,0.00007890,-0.00000925,0.00001698,-0 .00005670,-0.00011586,-0.00000858,0.00073668,-0.00008791,0.00086577,0. 00009600,0.00010171,0.00006368,0.00071596,-0.00035838,-0.00010739,-0.0 0001905,-0.00000456,0.00002324,0.00005753,-0.00000213,-0.00002742,0.00 000684,0.00000287,0.00000280,0.00000541,0.00000234,0.00000080,-0.00004 703,-0.00000690,-0.00002008,-0.00004585,0.00870336,0.00081907,-0.00082 945,0.00038417,0.00026441,0.00557019,-0.09132054,-0.07904153,-0.000005 93,-0.00000926,-0.00001183,0.00000005,0.00000349,0.00000123,0.00007442 ,-0.00001171,0.00000501,0.00001266,-0.00000225,-0.00001488,0.00000408, 0.00000902,-0.00000186,0.00000956,-0.00000193,-0.00000346,0.00000085,- 0.00000057,-0.00000122,-0.00000369,-0.00000278,0.00000110,0.00000429,0 .00000144,-0.00000031,0.00000059,-0.00000160,-0.00000009,0.00000207,-0 .00000175,0.00000240,-0.00000178,0.00000074,-0.00000101,-0.00020115,-0 .00013155,-0.00008383,-0.00013797,0.00025988,0.00032898,-0.00018782,0. 00011624,0.00053849,-0.00182388,0.01321196,0.00454562,-0.00333357,0.10 124972,0.08320244,-0.00002099,0.00000047,0.00004843,-0.00003920,-0.000 00614,-0.00003301,0.00010366,-0.00005804,-0.00013761,-0.00007639,-0.00 000212,-0.00002837,0.00059719,0.00087143,-0.00104416,-0.00667597,0.001 63901,-0.00235740,0.00014209,0.00017028,-0.00038665,0.00131674,-0.0000 8105,0.00102840,0.00009119,-0.00003962,0.00009616,-0.00002683,0.000002 42,0.00002941,-0.00000829,-0.00000318,-0.00000487,-0.00000589,-0.00000 342,-0.00000084,0.00006533,0.00000413,0.00003062,-0.00120065,-0.001643 49,-0.03017964,0.00075752,-0.00056157,0.00006094,-0.05126515,0.0018103 3,-0.03214438,0.00000441,0.00000554,0.00000075,-0.00000478,-0.00001097 ,-0.00000897,-0.00052373,-0.00000947,-0.00014946,-0.00000858,0.0000092 3,0.00005952,-0.00002940,-0.00002162,-0.00000280,0.00000364,0.00001609 ,-0.00000212,-0.00000079,0.00000057,0.00000131,0.00000397,0.00000292,- 0.00000109,-0.00000515,-0.00000191,0.00000075,-0.00000047,0.00000164,0 .00000007,-0.00000250,0.00000204,-0.00000277,0.00000075,-0.00000012,0. 00000040,0.00001719,0.00002843,0.00010292,-0.00030597,0.00070051,0.000 30757,0.00006116,-0.00039366,0.00014447,0.00428509,0.00141535,0.023729 54,-0.00077977,-0.00045982,0.00197767,0.05391072,0.00002379,-0.0000005 9,-0.00001828,0.00000555,0.00000638,0.00001254,-0.00001555,0.00003337, 0.00009457,0.00000097,0.00000534,0.00001037,-0.00030840,-0.00015321,0. 00063476,0.00363776,0.00016168,0.00132620,0.00000637,-0.00008400,0.000 07444,-0.00056684,0.00031208,-0.00031205,-0.00001587,-0.00001278,-0.00 006939,-0.00001892,0.00000399,0.00001004,0.00000111,0.00000049,0.00000 099,0.00000077,0.00000075,0.00000015,-0.00001384,0.00000045,-0.0000075 4,-0.00152406,-0.00161439,0.01312295,0.00014693,-0.00010778,0.00007510 ,0.00186365,-0.04776567,-0.00030800,0.00000084,0.00000232,0.00000629,0 .00000343,0.00000553,0.00000556,0.00015565,-0.00000648,0.00002148,0.00 001821,-0.00000115,-0.00001068,0.00000994,0.00000710,0.00000268,0.0000 0260,0.00000047,0.00000424,-0.00000008,-0.00000001,-0.00000017,-0.0000 0045,-0.00000048,0.00000005,0.00000081,0.00000030,-0.00000012,-0.00000 004,-0.00000011,-0.00000006,0.00000044,-0.00000033,0.00000041,0.000000 49,-0.00000034,0.00000036,-0.00008500,0.00000283,0.00003108,0.00069914 ,-0.00059235,-0.00006499,-0.00022572,0.00017141,-0.00006354,0.00392141 ,-0.00042546,0.01727254,-0.00428638,0.00270563,-0.02967545,-0.00378753 ,0.04750822,-0.00000071,0.00000408,0.00004243,-0.00004704,-0.00000274, -0.00003327,0.00012528,-0.00004857,-0.00005307,-0.00010426,0.00001086, -0.00003800,0.00077761,0.00044260,0.00008389,-0.00222816,0.00031530,0. 00014205,-0.00022781,-0.00001612,-0.00001100,-0.00014659,-0.00010821,0 .00058634,0.00005062,0.00005424,0.00003393,-0.00006052,-0.00002182,-0. 00001324,-0.00000988,-0.00000454,-0.00000483,-0.00000731,-0.00000403,- 0.00000135,0.00007540,0.00000890,0.00003425,0.00258075,-0.00120126,-0. 00751377,0.00060143,-0.00058793,0.00005698,-0.03609328,0.00246132,-0.3 1581415,0.00000481,0.00000757,0.00000480,-0.00000300,-0.00000787,-0.00 000555,-0.00025745,-0.00004209,-0.00004002,-0.00003850,0.00001823,0.00 001090,-0.00000727,-0.00002057,-0.00000417,-0.00002980,-0.00000835,-0. 00000379,-0.00000057,0.00000056,0.00000155,0.00000550,0.00000460,-0.00 000120,-0.00000632,-0.00000197,0.00000013,-0.00000065,0.00000205,0.000 00013,-0.00000308,0.00000251,-0.00000340,0.00000137,-0.00000034,0.0000 0071,-0.00014007,-0.00001519,-0.00000134,0.00017957,-0.00005239,0.0006 4103,-0.00001325,-0.00005982,0.00034610,-0.00246888,-0.00086596,-0.010 76104,-0.00090402,0.00128160,-0.00837006,0.03844138,-0.00169036,0.3406 3553,-0.00008478,0.00114732,-0.00092841,-0.00023299,-0.00006641,0.0001 2086,-0.02626319,0.03241056,0.00434452,-0.01260506,-0.00048005,-0.0020 0890,0.00041961,0.00320125,-0.00115740,0.00013446,-0.00221433,-0.00345 982,-0.00048154,-0.00061544,0.00007841,0.00001898,0.00088789,-0.000875 55,-0.00024208,-0.00013231,0.00005162,0.00450088,0.00106090,-0.0031123 2,-0.00042943,-0.00017050,-0.00045334,-0.00039076,-0.00040015,-0.00010 548,0.00073276,0.00239563,0.00308848,0.00067995,-0.00075621,0.00214413 ,-0.00001965,0.00008392,-0.00053303,0.00009562,-0.00016566,-0.00009201 ,-0.00199581,-0.00117285,-0.00010646,0.00075555,-0.00005888,-0.0001526 5,-0.00044735,0.00061558,0.00022255,0.00012378,-0.00000455,-0.00032728 ,0.00019420,-0.00009900,-0.00021063,0.00013259,0.00001472,-0.00026382, 0.00001162,0.00002589,-0.00000099,0.00000850,-0.00002064,0.00000002,-0 .00019339,-0.00017389,0.00009645,0.00000415,0.00001149,0.00002097,-0.0 0009331,0.00013682,-0.00015397,-0.00005524,0.00006534,-0.00005756,-0.0 0002397,0.00000636,0.00001201,-0.00001846,-0.00016092,-0.00014240,-0.0 0000078,0.00006655,0.00005287,0.00000811,0.00005915,0.00003834,-0.0000 6590,0.00000896,0.00003294,-0.00005246,0.00007481,-0.00004497,0.173925 29,0.00115914,0.00125895,-0.00127031,-0.00325334,0.00002544,0.00001653 ,0.00658247,0.00238122,-0.00139857,-0.00579498,-0.00088932,0.00144545, 0.01337755,-0.02071346,-0.00021349,0.00474019,0.00129643,0.00435906,0. 00033255,0.00086609,-0.00063458,0.00078813,-0.00124842,0.00074051,-0.0 0011817,-0.00126733,-0.00222517,-0.00359117,-0.00278876,0.00589993,-0. 00052133,-0.00005010,-0.00026316,-0.00024173,-0.00007427,-0.00005579,0 .00303363,-0.00008865,0.00084919,-0.00005897,0.00103109,-0.00133660,0. 00008878,-0.00009044,0.00032586,-0.00033307,0.00053712,0.00005859,-0.0 0122778,0.00171866,0.00200266,-0.00112695,-0.00034198,0.00028869,-0.00 018309,-0.00333553,-0.00386149,-0.00000149,0.00017762,0.00028233,-0.00 009050,0.00025748,0.00060350,-0.00005385,0.00025052,0.00022183,-0.0000 8348,0.00002761,0.00010877,0.00017321,0.00010315,-0.00006546,-0.000276 59,-0.00013431,0.00005497,-0.00005162,0.00013230,-0.00000443,-0.000129 97,0.00009208,-0.00013526,0.00024043,-0.00013158,0.00016678,0.00000981 ,-0.00000164,-0.00000671,-0.00004095,0.00010367,0.00009676,0.00003799, -0.00006690,-0.00003010,0.00003620,-0.00011918,-0.00004467,0.00038291, -0.00014398,0.00034302,0.00011449,-0.00030013,-0.00010569,-0.04034601, 0.04224387,-0.00168378,-0.00093329,-0.00283003,0.00045224,0.00111108,0 .00124513,-0.00001413,-0.00800336,0.00149258,0.00698830,0.00159998,0.0 0136000,0.02332234,-0.01921191,0.00030973,-0.00182030,0.00195929,-0.00 248592,0.00028359,-0.00217786,0.00145794,-0.00154936,0.00124247,-0.002 47161,-0.00130997,-0.00001409,0.00073185,0.00209826,0.00381851,-0.0038 1161,0.00049541,0.00023830,0.00045302,0.00035676,0.00029786,0.00022881 ,-0.00315777,-0.00165368,-0.00271705,0.00134242,-0.00009595,0.00388572 ,-0.00003666,-0.00000617,-0.00049430,0.00016102,-0.00042208,-0.0003716 9,-0.00139119,-0.00085175,0.00026137,0.00093218,0.00059668,0.00035284, -0.00167660,-0.00255090,-0.00449643,0.00034648,0.00022059,-0.00149426, 0.00033028,0.00004961,-0.00049766,0.00021061,-0.00006219,-0.00011886,0 .00001081,-0.00003485,-0.00002776,-0.00016175,-0.00010829,0.00002934,0 .00029219,0.00016395,-0.00007862,0.00000952,-0.00004823,-0.00002025,0. 00014570,-0.00014668,0.00017387,-0.00012972,0.00004485,-0.00009339,-0. 00011408,-0.00005336,-0.00002710,-0.00005571,-0.00018288,-0.00021918,0 .00004127,0.00030028,0.00019852,-0.00007234,0.00004244,0.00003891,-0.0 0007550,0.00017727,-0.00006605,-0.00024293,0.00022317,-0.00007669,-0.0 9046423,0.10552167,0.09019084,0.00074616,0.00119823,0.00030746,-0.0009 8934,-0.00056096,-0.00026832,0.00342014,0.00157811,-0.00185639,-0.0028 2242,-0.00084302,0.00034126,-0.00211021,-0.00114867,0.00058596,0.00143 187,0.00080411,0.00210990,0.00037073,0.00096516,-0.00067734,0.00023552 ,-0.00054657,0.00125577,0.00031388,-0.00006864,-0.00055322,-0.00166851 ,-0.00309212,0.00385471,-0.00025222,-0.00005294,-0.00018260,-0.0001446 8,-0.00009642,-0.00009990,0.00162361,0.00041924,0.00089220,-0.00033139 ,-0.00022851,-0.00217150,-0.00003395,-0.00001172,0.00026318,0.00008845 ,0.00000335,0.00026417,0.00026026,0.00075228,0.00052613,-0.00083247,-0 .00049418,-0.00001397,0.00033218,-0.00017407,0.00009418,-0.00019188,-0 .00002647,0.00057078,-0.00021397,0.00013274,0.00035630,-0.00010682,0.0 0003262,0.00006519,-0.00001942,0.00001244,0.00003614,0.00008657,0.0000 5441,-0.00001585,-0.00013883,-0.00007890,0.00003253,-0.00001006,0.0000 3733,0.00000693,-0.00006682,0.00006243,-0.00008099,0.00012508,-0.00005 896,0.00008435,0.00004656,0.00001673,0.00000424,0.00001098,0.00010540, 0.00012437,-0.00002377,-0.00008029,-0.00006928,0.00004552,0.00007409,0 .00001090,-0.00017535,0.00004012,-0.00005015,0.00012309,0.00001111,0.0 0009262,0.02060189,-0.05123197,0.03665044,0.46242129,0.00091303,0.0007 8668,0.00047083,-0.00101192,-0.00025144,-0.00025613,0.00367949,0.00130 652,-0.00172026,-0.00290171,-0.00035929,0.00014099,-0.00208609,-0.0004 9812,-0.00051763,0.00119223,0.00032997,0.00180284,0.00018109,0.0005196 6,-0.00058201,0.00027504,-0.00042202,0.00094033,0.00053811,-0.00006820 ,-0.00053466,-0.00107063,-0.00249714,0.00257590,-0.00022776,-0.0000536 4,-0.00014483,-0.00014195,-0.00008720,-0.00005431,0.00129873,0.0003270 6,0.00070398,-0.00043459,0.00001665,-0.00177600,0.00001942,-0.00000818 ,0.00023784,-0.00010691,0.00017421,0.00017083,0.00020929,0.00050310,0. 00056639,-0.00045511,-0.00030985,0.00001585,0.00025336,0.00030364,0.00 038106,-0.00013534,0.00000071,0.00045660,-0.00013762,0.00012523,0.0002 9700,-0.00007330,0.00002370,0.00006533,-0.00002228,0.00001177,0.000033 80,0.00007134,0.00004660,-0.00002128,-0.00012432,-0.00006323,0.0000266 8,-0.00001392,0.00004253,0.00000112,-0.00005819,0.00005249,-0.00006909 ,0.00008749,-0.00003545,0.00005688,0.00003647,0.00002196,0.00000701,0. 00000767,0.00009083,0.00010133,-0.00001811,-0.00007371,-0.00005417,0.0 0000853,-0.00004741,-0.00003806,0.00006426,-0.00019243,-0.00013116,0.0 0007595,-0.00006927,0.00005524,0.02313973,-0.03706133,0.03131340,0.250 28291,0.48986081,-0.00018313,-0.00024159,0.00020195,-0.00013202,0.0001 6616,-0.00013482,0.00003455,-0.00083245,0.00098087,-0.00001471,0.00014 288,-0.00016350,-0.00044008,0.00008470,0.00031250,0.00060683,-0.000994 43,0.00002161,-0.00038324,0.00008013,-0.00014054,0.00074444,-0.0002842 5,-0.00034296,-0.00008134,-0.00049719,-0.00049672,-0.00047441,0.001178 92,0.00002514,-0.00001542,-0.00001266,0.00000891,-0.00001933,-0.000000 74,-0.00000209,0.00022324,-0.00003112,-0.00001786,-0.00029122,0.000767 94,0.00066298,0.00012526,-0.00001972,-0.00001052,-0.00049108,0.0005278 3,-0.00023687,-0.00001792,0.00012120,-0.00014446,0.00010526,0.00011021 ,0.00002661,0.00015414,-0.00030660,-0.00001862,0.00010813,0.00000716,0 .00000895,0.00007042,-0.00006591,-0.00008723,-0.00003032,0.00013458,0. 00004748,-0.00000563,0.00000369,0.00000619,0.00002652,0.00001652,-0.00 000805,-0.00001535,0.00000333,-0.00000524,-0.00000501,0.00000575,0.000 00147,-0.00000764,0.00000561,-0.00000784,0.00000633,-0.00000488,0.0000 0522,-0.00001063,0.00000730,0.00000478,-0.00000598,-0.00001649,-0.0000 2957,0.00003756,-0.00005824,-0.00000836,-0.00000731,-0.00021477,-0.000 06910,0.00047658,-0.00042895,0.00020820,-0.00001169,-0.00031386,-0.000 16319,0.00403513,-0.01208746,-0.00633596,-0.10099517,0.17070041,0.5693 4601,-0.00002594,0.00006794,0.00005486,0.00001764,-0.00006374,-0.00002 880,0.00014031,0.00007922,0.00003002,-0.00012777,-0.00002189,-0.000003 64,-0.00025837,0.00001817,-0.00003252,0.00015268,-0.00028454,0.0000759 4,-0.00009158,0.00009009,-0.00003633,0.00013467,-0.00013676,-0.0000732 5,-0.00000700,-0.00002743,-0.00004875,-0.00006596,-0.00007504,0.000122 13,-0.00000721,-0.00000726,-0.00001109,-0.00000204,-0.00000704,-0.0000 0883,0.00004849,0.00004434,0.00005928,0.00000120,0.00016331,0.00008359 ,0.00000476,-0.00000514,0.00000021,-0.00006071,0.00010168,-0.00005540, 0.00002772,0.00003281,-0.00003395,-0.00004529,-0.00002449,0.00001098,0 .00001917,0.00000116,0.00000563,0.00000646,-0.00001447,0.00002703,0.00 000242,-0.00000246,0.00000317,0.00000515,0.00001491,0.00000313,0.00000 142,0.00000042,-0.00000093,0.00000240,0.00000094,0.00000034,-0.0000048 0,-0.00000270,0.00000183,0.00000095,-0.00000096,0.00000071,-0.00000244 ,0.00000227,-0.00000208,0.00000423,-0.00000176,0.00000317,-0.00000162, -0.00000296,0.00000049,-0.00000113,-0.00000120,-0.00000459,0.00000494, -0.00000791,-0.00000201,-0.00000976,-0.00002011,-0.00000252,0.00005568 ,-0.00009675,0.00000460,-0.00000204,-0.00005233,-0.00002359,0.00055998 ,0.00001253,0.00277593,-0.05994191,0.00464545,0.03550483,0.05253404,0. 00001022,-0.00006608,-0.00008204,-0.00000008,0.00006134,0.00003796,-0. 00019841,-0.00006266,-0.00000154,0.00015342,0.00002678,0.00000346,-0.0 0002148,0.00008858,-0.00003828,0.00004266,-0.00013382,-0.00007199,-0.0 0010174,0.00000561,-0.00000481,0.00010145,-0.00011874,-0.00011409,-0.0 0003867,-0.00001002,0.00004388,0.00014038,0.00012475,-0.00014937,0.000 01161,0.00000822,0.00001199,0.00000459,0.00000812,0.00000848,-0.000076 47,-0.00004331,-0.00006734,-0.00003351,0.00020339,0.00012662,0.0000314 6,-0.00001465,0.00000670,-0.00014213,0.00014358,-0.00002072,-0.0000026 3,-0.00005482,0.00004770,0.00003968,0.00002637,0.00000301,0.00000513,- 0.00000611,0.00001519,0.00003062,-0.00001606,-0.00001805,0.00000222,-0 .00001203,-0.00001332,0.00001051,-0.00000170,-0.00000453,-0.00000138,- 0.00000063,0.00000024,-0.00000377,-0.00000280,0.00000028,0.00000709,0. 00000342,-0.00000184,-0.00000050,-0.00000004,-0.00000069,0.00000345,-0 .00000314,0.00000331,-0.00000531,0.00000193,-0.00000384,-0.00000603,-0 .00000209,-0.00000111,-0.00000165,-0.00000445,-0.00000826,0.00001051,- 0.00001064,0.00000011,-0.00000267,-0.00007321,-0.00003007,0.00013304,- 0.00011458,0.00004386,-0.00000681,-0.00007651,-0.00003872,-0.00131052, 0.00140827,-0.00322015,0.01316824,-0.10068537,-0.11287900,-0.00042179, 0.10571126,0.00008633,-0.00001358,0.00001348,-0.00003463,0.00000366,0. 00001100,0.00008266,0.00011502,-0.00020794,-0.00007667,-0.00003609,0.0 0004988,-0.00015605,0.00006102,-0.00003388,0.00005635,-0.00013702,0.00 007990,-0.00006336,0.00009819,-0.00003247,0.00005517,-0.00016109,-0.00 002798,-0.00002745,0.00004122,0.00000790,0.00000288,-0.00015515,0.0001 8589,-0.00000494,0.00000053,-0.00000436,-0.00000187,-0.00000072,0.0000 0125,0.00002820,0.00000275,0.00000586,0.00006007,0.00011410,0.00000495 ,-0.00000994,-0.00000923,0.00000769,-0.00002210,0.00005871,0.00000996, 0.00003028,-0.00000678,0.00004657,0.00000174,-0.00001714,-0.00001871,0 .00001517,0.00000753,0.00001264,0.00000034,-0.00001916,0.00002272,-0.0 0002362,0.00002804,0.00003092,0.00000934,-0.00000918,0.00000951,-0.000 00104,0.00000016,0.00000105,-0.00000034,-0.00000091,-0.00000060,-0.000 00264,-0.00000246,0.00000167,-0.00000063,0.00000185,-0.00000040,-0.000 00092,0.00000090,-0.00000131,0.00000258,-0.00000089,0.00000160,-0.0000 0141,-0.00000664,-0.00000116,-0.00000017,0.00000091,-0.00000136,0.0000 0216,-0.00000296,-0.00000250,-0.00000528,-0.00000759,-0.00000242,0.000 01943,-0.00003211,0.00000897,-0.00000067,-0.00001553,-0.00000712,0.000 28310,0.00098894,0.00187665,0.03160856,-0.11598473,-0.27366175,-0.0410 5070,0.12490640,0.28771747,-0.00041128,-0.00008202,-0.00018059,0.00052 553,-0.00011005,0.00015257,-0.00115083,-0.00006454,0.00009991,0.001284 03,-0.00020249,0.00018513,0.00061105,0.00018536,0.00065756,-0.00032257 ,-0.00045175,-0.00065832,0.00019056,-0.00020534,0.00045055,-0.00019307 ,0.00067124,0.00007873,-0.00006537,0.00028128,0.00054050,0.00062004,-0 .00029305,-0.00053011,0.00009386,0.00002689,0.00004407,0.00007715,0.00 003007,-0.00000011,-0.00053121,-0.00008897,-0.00025305,-0.00056499,-0. 00000469,0.00081210,0.00020202,0.00000380,-0.00010212,-0.00089151,0.00 052082,-0.00020234,-0.00006620,-0.00008053,-0.00024973,-0.00000444,0.0 0004614,-0.00000865,-0.00005694,-0.00032405,-0.00016992,-0.00002227,0. 00001217,-0.00020191,0.00002406,0.00003440,-0.00007608,0.00006754,-0.0 0010568,-0.00007618,0.00001286,-0.00000652,-0.00001711,-0.00004047,-0. 00003076,0.00001608,0.00005452,0.00002257,-0.00000691,0.00000853,-0.00 002325,0.00000018,0.00002565,-0.00002252,0.00003202,-0.00002116,0.0000 0587,-0.00000943,-0.00001610,0.00004543,0.00000754,-0.00001126,-0.0000 4175,-0.00004873,0.00001994,-0.00001291,0.00001337,-0.00000403,-0.0003 7875,-0.00020141,0.00047402,-0.00118508,-0.00072459,-0.00009416,-0.000 31199,-0.00011758,-0.00004917,0.00522658,-0.00328067,-0.20898190,-0.18 594621,-0.02586932,0.00862637,-0.00057211,0.00334373,0.49002440,-0.000 99251,-0.00092454,-0.00080151,0.00140854,0.00040816,0.00046715,-0.0047 0064,-0.00037053,0.00153512,0.00348405,0.00093680,-0.00060936,0.002995 08,0.00149128,-0.00171207,-0.00207331,-0.00121130,-0.00220908,-0.00002 318,-0.00162778,0.00066265,-0.00080321,0.00128119,-0.00121651,-0.00033 843,0.00043889,0.00122537,0.00255881,0.00288618,-0.00480468,0.00034429 ,0.00008183,0.00022022,0.00017809,0.00009934,0.00011109,-0.00233083,-0 .00038645,-0.00099555,0.00049399,-0.00034772,0.00172616,-0.00006470,0. 00005026,-0.00020089,-0.00001617,0.00022442,-0.00024195,-0.00015681,-0 .00096623,-0.00055930,0.00073061,0.00033831,0.00002758,-0.00053447,0.0 0066048,0.00021579,0.00015004,0.00004244,-0.00069216,0.00018529,-0.000 11119,-0.00044396,0.00010092,-0.00012833,-0.00016690,0.00003561,-0.000 02158,-0.00005159,-0.00012255,-0.00007683,0.00003100,0.00019248,0.0000 9689,-0.00003907,0.00002262,-0.00006306,-0.00000503,0.00009106,-0.0000 7739,0.00010233,-0.00017481,0.00008678,-0.00012196,-0.00004483,-0.0000 1552,-0.00000614,-0.00000597,-0.00006889,-0.00010735,0.00000340,0.0001 2675,0.00008233,-0.00000854,0.00005721,-0.00000840,-0.00103304,-0.0008 7420,-0.00123227,-0.00010483,0.00008722,0.00006450,-0.05549435,0.08053 341,-0.05668755,-0.13993618,-0.24874361,-0.08590436,-0.00805685,-0.012 29758,-0.00192983,0.22360358,0.45994271,0.00012814,0.00015260,0.000098 57,-0.00023590,-0.00010174,-0.00007501,0.00094309,-0.00080638,-0.00004 265,-0.00020540,-0.00016930,0.00010169,0.00000691,-0.00063331,0.000723 45,0.00008739,0.00170600,0.00026364,0.00075394,-0.00024497,-0.00001744 ,-0.00035519,0.00067036,0.00066946,0.00032392,-0.00000471,-0.00017700, -0.00060758,-0.00061919,0.00053683,-0.00005673,-0.00001238,-0.00003272 ,-0.00001832,-0.00001014,-0.00001859,0.00043792,0.00001530,0.00013615, -0.00032643,-0.00130552,-0.00112706,0.00002850,0.00005108,0.00004835,0 .00024666,0.00060472,0.00028225,0.00010732,0.00021376,0.00012849,-0.00 018191,-0.00006126,-0.00001546,0.00006409,-0.00018146,0.00004623,-0.00 010005,0.00009454,0.00008962,0.00000848,0.00002279,0.00005899,-0.00007 505,-0.00002322,0.00000025,-0.00000483,0.00000276,0.00000922,0.0000235 4,0.00001949,-0.00000601,-0.00003152,-0.00001340,0.00000296,-0.0000035 3,0.00001076,0.00000025,-0.00001561,0.00000970,-0.00001355,0.00003008, -0.00001705,0.00002394,0.00001877,0.00005063,0.00001792,0.00000763,0.0 0003830,0.00005581,-0.00003350,0.00000623,-0.00000695,0.00007315,0.000 17341,0.00003942,-0.00121754,-0.00144902,-0.00165736,0.00010204,0.0000 9242,0.00015091,0.01591298,-0.02158028,-0.01568277,-0.04091250,-0.0931 2995,-0.11736806,-0.01850170,-0.02320308,-0.00467355,-0.10725377,0.228 23249,0.51592380,-0.00782984,-0.00917020,-0.00997643,0.00358866,0.0010 7468,0.00313598,-0.16133082,-0.05612503,0.00236294,-0.02209592,0.00349 172,0.00070366,-0.07888499,-0.00885066,-0.00212145,-0.02371787,-0.0206 2771,-0.03741722,0.00204791,0.01194131,0.00713079,0.00147027,0.0004375 6,0.00083906,0.00023005,0.00414322,0.00564321,0.00733750,0.00157735,-0 .00856699,0.00055152,0.00016028,0.00042383,0.00068988,0.00044637,0.000 16730,-0.00739973,-0.00125903,-0.00172831,-0.00547330,-0.00582148,0.00 484981,-0.00009775,0.00052271,-0.00121903,0.00039135,-0.00037999,-0.00 092083,-0.00109520,-0.00005563,0.00134971,0.00077067,0.00146477,0.0011 9643,0.00522845,0.00673724,0.00754458,-0.00127555,-0.00132958,0.002660 93,0.00007103,-0.00052726,-0.00127421,0.00021320,-0.00083162,-0.000407 65,0.00012939,-0.00006996,-0.00012410,-0.00041616,-0.00023934,0.000101 40,0.00047061,0.00020224,-0.00007433,0.00007144,-0.00015118,-0.0000267 4,0.00027822,-0.00022347,0.00032743,-0.00010514,0.00003848,-0.00008922 ,0.00001640,0.00008825,0.00006727,0.00017005,-0.00039017,-0.00034194,0 .00000833,-0.00010729,0.00000410,0.00003066,0.00003586,0.00005577,-0.0 0025615,0.00018693,-0.00015849,-0.00032167,0.00034611,-0.00005429,-0.1 3915165,0.08310757,0.03505047,0.01327618,0.01325399,-0.00635762,0.0011 4820,-0.00113111,0.00085350,-0.00528096,-0.01388612,-0.00094443,0.4878 7651,-0.01897513,-0.00878916,0.00080045,-0.00091071,0.00000869,-0.0010 1695,-0.05973290,-0.09020027,-0.01881593,0.03921133,0.00300929,0.00460 401,-0.02082796,-0.11505737,-0.03646662,-0.00792624,-0.00102371,-0.002 87689,0.00459102,0.01468081,0.00235209,0.00291977,-0.00172409,0.003364 77,0.00062570,0.00202180,0.00093484,-0.01015180,-0.01034957,0.01421828 ,0.00080482,0.00038971,0.00091581,0.00073935,0.00076762,0.00041904,0.0 0059859,-0.00510556,-0.00558355,-0.00034680,-0.00294708,-0.00006641,0. 00012573,0.00008963,-0.00013153,-0.00004626,0.00028911,0.00071362,-0.0 0031241,0.00004447,-0.00067172,-0.00069472,-0.00141537,-0.00103885,-0. 00075047,-0.02178814,-0.02386776,-0.00182358,-0.00021187,0.00352585,-0 .00015603,-0.00038318,-0.00026417,-0.00017626,-0.00031343,0.00001872,- 0.00000740,-0.00004743,-0.00000189,0.00001821,0.00002738,-0.00001909,0 .00041110,0.00035236,-0.00019501,-0.00000056,-0.00001657,-0.00004378,0 .00018271,-0.00030314,0.00031924,-0.00002934,-0.00006524,0.00003708,0. 00008586,0.00011398,0.00004384,0.00005531,0.00002466,0.00008749,0.0000 0504,-0.00019816,-0.00002758,0.00009934,-0.00000969,-0.00003736,0.0000 9713,-0.00008825,0.00008964,0.00027930,-0.00016240,0.00007379,0.036372 12,-0.04769566,-0.05268732,0.00161556,-0.00659753,0.00505223,-0.000311 92,0.00036120,-0.00016522,0.00562698,-0.01368682,0.01080112,0.05359493 ,0.39615439,-0.01912869,-0.00632427,0.01063640,-0.00517671,0.00009229, -0.00460252,-0.00084747,-0.01912170,-0.07675248,-0.00341631,0.00340465 ,0.00050606,-0.02378120,-0.04751023,-0.12007873,0.00048062,-0.00316210 ,0.00497776,-0.00036337,-0.01122425,-0.01893540,0.00085147,-0.00048531 ,0.00421377,0.00516795,0.00280983,0.00085991,0.02488596,0.02176285,-0. 01790116,-0.00039611,-0.00015279,-0.00035043,-0.00042219,-0.00033743,- 0.00005200,0.00272304,-0.00068900,0.00136197,-0.00060013,-0.00064965,- 0.00852173,0.00007840,0.00006986,0.00073991,-0.00022214,0.00049273,0.0 0115347,0.00042977,-0.00028696,-0.00189038,-0.00069315,-0.00288830,-0. 00302816,0.00240402,0.00660841,0.00433186,-0.00037281,0.00126060,0.001 08827,-0.00067770,-0.00066497,0.00042053,-0.00055551,-0.00018370,-0.00 004204,-0.00008710,0.00004802,0.00007445,0.00025454,0.00014491,-0.0001 3841,-0.00033292,-0.00018543,0.00010821,-0.00003961,0.00012678,0.00000 864,-0.00013999,0.00019673,-0.00019981,0.00004547,0.00003754,0.0000015 7,0.00021273,0.00010455,0.00007655,0.00003636,0.00031030,0.00040143,-0 .00010290,-0.00038337,-0.00033285,0.00012743,-0.00004022,-0.00006754,0 .00009078,-0.00010508,0.00007523,0.00047465,-0.00034513,0.00026377,0.1 1237414,-0.13850094,-0.03740513,-0.02587006,-0.01241813,-0.00487884,-0 .00066550,0.00083034,-0.00037145,-0.00014483,0.03877637,-0.00448323,-0 .08938898,0.02814100,0.58127026,0.00251217,0.00083128,0.00161808,-0.00 267319,-0.00106560,-0.00041944,0.00690515,-0.01320583,0.02830757,-0.00 260204,-0.00216345,0.00114675,0.00262747,0.00368033,-0.00161497,0.0036 3103,0.00034904,0.00358038,-0.00023350,-0.00026457,-0.00143202,0.00096 662,-0.00042110,0.00079461,0.00032296,-0.00260473,-0.00370340,-0.01045 099,-0.00859643,0.01281468,-0.00043529,-0.00006965,-0.00016792,-0.0003 6477,-0.00014481,-0.00015737,0.00421620,0.00063740,0.00058647,0.000016 84,0.00053803,-0.00144155,0.00006168,-0.00000566,0.00029638,-0.0001224 8,0.00031839,0.00026592,-0.00056474,0.00064171,0.00096357,-0.00140548, -0.00010525,0.00027474,0.00076524,0.00003919,0.00066322,0.00014539,0.0 0022200,0.00032596,-0.00011079,0.00029975,0.00083306,-0.00025538,0.000 46537,0.00038402,-0.00007914,0.00003530,0.00010499,0.00029932,0.000189 99,-0.00006480,-0.00028074,-0.00010117,0.00001446,-0.00005086,0.000109 95,0.00001705,-0.00015726,0.00012480,-0.00016723,0.00015606,-0.0001287 2,0.00014391,0.00005578,0.00002440,0.00001082,-0.00000102,0.00010607,0 .00012415,-0.00001473,-0.00013121,-0.00008363,0.00005184,-0.00005442,- 0.00001925,0.00017041,-0.00010438,0.00013574,0.00013392,-0.00017710,0. 00001112,0.01335461,-0.03024587,0.01048441,-0.02387290,-0.01710596,-0. 00101823,-0.00105137,0.00122011,-0.00059725,0.00082608,0.04244102,-0.0 1057216,-0.06601620,-0.02010997,0.01776072,0.06234790,0.00112715,-0.00 194192,0.00096978,0.00039148,0.00084415,0.00021680,-0.00389584,-0.0113 1486,0.02075876,0.00380081,0.00272704,-0.00176016,0.00666045,0.0124153 4,-0.01533248,-0.00123106,0.00120956,-0.00288791,-0.00179146,-0.003890 46,-0.00024928,-0.00152113,0.00174458,-0.00262344,-0.00093301,-0.00139 281,-0.00102842,-0.00349714,0.00073880,0.00209938,0.00032949,0.0001129 7,0.00034075,0.00005323,0.00005313,0.00017786,-0.00183720,-0.00070311, -0.00164039,0.00105505,-0.00008431,0.00221482,-0.00006600,0.00003935,- 0.00033210,0.00023412,-0.00044599,-0.00024807,-0.00067414,-0.00105455, -0.00000086,0.00024069,0.00075181,0.00042767,-0.00043792,0.00321003,0. 00079195,0.00052467,0.00026816,-0.00117977,0.00024256,0.00010407,-0.00 009949,-0.00000659,0.00030231,0.00020972,-0.00001134,-0.00001129,-0.00 000782,0.00000620,-0.00000132,0.00000091,0.00015783,0.00011017,-0.0000 6487,-0.00000568,-0.00001458,-0.00000679,0.00006717,-0.00004526,0.0000 5928,-0.00022838,0.00009776,-0.00018503,-0.00005672,-0.00003751,-0.000 00868,-0.00001758,-0.00012482,-0.00013538,0.00000150,0.00017476,0.0001 1376,-0.00005315,0.00008552,0.00005736,-0.00026269,0.00012910,-0.00023 169,-0.00017830,0.00024423,0.00001440,-0.00735887,-0.01287394,-0.00589 640,0.03506837,0.02231773,0.00549407,0.00074715,-0.00119860,0.00023588 ,-0.00150483,-0.05012460,0.01124954,-0.06043288,-0.09267352,0.13923357 ,0.04357187,0.13118220,0.00109486,-0.00294065,-0.00189973,0.00097681,0 .00003843,0.00143132,0.00544917,0.01627352,-0.01517262,-0.00037920,-0. 00121893,0.00260633,0.00769659,0.01718220,-0.04655204,-0.00290993,-0.0 0203886,-0.00105734,-0.00121377,-0.00671880,-0.00031245,-0.00204758,0. 00040852,-0.00237840,-0.00155720,0.00021545,0.00206156,0.00472540,0.00 298486,-0.00359104,0.00003490,0.00010464,0.00008349,0.00017670,0.00017 875,0.00008194,-0.00047719,-0.00046982,-0.00066645,0.00130245,0.001293 45,0.00176408,-0.00007973,-0.00011903,-0.00004044,-0.00009743,-0.00013 655,-0.00030112,-0.00051166,0.00081419,0.00138319,-0.00100471,-0.00001 121,0.00056390,-0.00010728,0.00123441,0.00236927,0.00090981,0.00013194 ,-0.00227365,0.00005841,0.00022652,-0.00022841,0.00034221,-0.00026702, -0.00022517,-0.00000725,-0.00001256,-0.00000234,-0.00015433,-0.0001097 4,-0.00000159,0.00008994,0.00000678,-0.00000087,-0.00000675,0.00000150 ,-0.00001907,0.00004684,-0.00006962,0.00006883,0.00009944,-0.00009541, 0.00004584,-0.00010020,-0.00009186,-0.00004260,-0.00000361,-0.00008900 ,-0.00014878,0.00004616,0.00017893,0.00007487,-0.00009469,-0.00000105, 0.00001209,0.00006890,-0.00002766,0.00005675,-0.00013615,0.00004281,-0 .00012064,-0.03935856,0.05923789,-0.02374497,-0.00545676,-0.00717736,0 .00445982,-0.00077366,0.00078705,-0.00037316,0.00212315,0.00677340,0.0 0363000,0.08533233,0.06699744,-0.30959035,-0.05555481,-0.15366926,0.38 859305,0.00000024,-0.00004060,-0.00002913,0.00002968,0.00003149,0.0000 5248,-0.00026535,0.00026534,-0.00050401,0.00009125,-0.00008347,0.00012 734,-0.00001892,0.00057803,-0.00004329,-0.00036486,0.00016387,0.000086 02,-0.00094778,0.00060021,-0.00018765,-0.00043333,-0.00100376,-0.00030 536,-0.00031014,0.00009491,0.00020641,0.00046888,0.00006823,0.00023796 ,0.00001691,0.00001568,0.00000857,0.00001173,0.00000831,0.00000700,-0. 00011748,-0.00004201,-0.00008840,0.00214126,0.00076212,-0.00011139,-0. 00047357,-0.00005815,0.00001022,0.00028730,-0.00154550,-0.00024847,0.0 0003397,0.00000372,0.00004793,0.00000245,-0.00000288,-0.00000232,-0.00 009592,-0.00007941,0.00005941,0.00016799,-0.00015113,0.00005529,-0.000 07255,-0.00002119,0.00004484,0.00008169,-0.00002223,0.00001295,-0.0000 0123,-0.00000126,-0.00000211,-0.00001469,-0.00001718,0.00000270,0.0000 1258,0.00000136,0.00000204,-0.00000011,-0.00000136,-0.00000086,0.00000 564,-0.00000421,0.00000547,-0.00000471,0.00000216,-0.00000329,-0.00000 645,-0.00013757,-0.00003424,0.00000514,0.00000042,-0.00000540,-0.00001 943,0.00011159,0.00002981,-0.00004496,0.00033986,0.00011433,-0.0018358 6,-0.00096696,-0.00194109,-0.00002961,0.00050529,0.00020856,-0.0026907 2,0.00089250,-0.00686255,0.00571969,-0.01040646,-0.01824077,0.00068351 ,-0.00531659,0.00094086,-0.05246139,0.01466393,0.04349145,-0.00029272, 0.00002012,-0.00045783,0.00032716,-0.00016708,0.00059668,0.05813971,-0 .00001943,0.00004592,0.00003778,-0.00003688,-0.00004514,-0.00003637,0. 00022499,-0.00002505,-0.00009752,-0.00009124,-0.00005753,0.00000293,0. 00124073,-0.00056123,0.00039547,-0.00039104,-0.00017884,-0.00011690,0. 00081574,-0.00023625,0.00020321,-0.00022923,-0.00039251,-0.00009593,0. 00009302,0.00022976,0.00008779,-0.00016535,-0.00027336,-0.00000095,-0. 00001342,-0.00000602,-0.00001041,-0.00000589,-0.00000596,-0.00000619,0 .00010824,0.00002308,0.00006273,-0.00020251,-0.00294048,-0.00171107,-0 .00004658,0.00003396,-0.00004821,-0.00079298,-0.00111681,-0.00075889,- 0.00002622,0.00001570,-0.00001348,-0.00003188,-0.00001835,-0.00001610, -0.00011785,0.00007220,-0.00011181,-0.00020901,0.00013564,-0.00004375, -0.00001510,-0.00000014,0.00001793,-0.00006353,-0.00005057,-0.00000781 ,0.00000043,0.00000015,0.00000144,0.00000644,0.00000647,0.00000017,-0. 00000843,-0.00000379,0.00000065,-0.00000005,0.00000111,0.00000071,-0.0 0000402,0.00000336,-0.00000407,0.00000487,-0.00000258,0.00000351,0.000 01354,0.00007611,0.00002324,0.00000638,0.00004952,0.00005204,-0.000031 89,0.00005636,0.00002459,0.00011394,0.00005963,0.00005312,-0.00152445, -0.00026489,-0.00140320,0.00011281,0.00017665,0.00015453,0.00419450,-0 .00210866,0.00924310,0.00356430,-0.00729629,-0.02390474,-0.00563317,0. 00064822,-0.00210012,0.00809666,-0.11636473,-0.12806146,0.00053159,0.0 0073151,-0.00047681,-0.00112893,0.00079717,-0.00074146,-0.01044670,0.1 2387026,-0.00001862,-0.00001658,-0.00006704,0.00006661,0.00000982,0.00 003686,-0.00032207,0.00012628,-0.00011331,0.00013565,-0.00002851,0.000 02537,-0.00066746,0.00055580,-0.00005605,0.00036790,-0.00148742,-0.000 43863,0.00040029,0.00009625,0.00057263,-0.00005227,0.00023923,-0.00103 380,-0.00009590,0.00015590,0.00019726,0.00029518,0.00000460,-0.0001771 4,0.00001556,0.00000785,0.00000865,0.00000905,0.00000669,0.00000436,-0 .00011313,-0.00002168,-0.00005164,-0.00023671,-0.00118562,0.00105045,- 0.00001740,0.00010093,-0.00018847,-0.00074939,-0.00115153,-0.00121613, 0.00000603,-0.00002630,0.00000110,0.00000973,0.00000854,0.00000430,0.0 0003536,-0.00002813,0.00000901,-0.00016723,0.00010313,-0.00012460,0.00 001386,0.00001975,-0.00002452,-0.00000307,-0.00003477,-0.00003487,0.00 000181,-0.00000154,-0.00000239,-0.00000904,-0.00000733,0.00000265,0.00 000976,0.00000324,-0.00000104,0.00000108,-0.00000274,-0.00000036,0.000 00449,-0.00000376,0.00000503,-0.00000564,0.00000314,-0.00000431,0.0000 0121,0.00004850,0.00001534,-0.00000335,-0.00003228,-0.00003678,-0.0000 1200,0.00002749,0.00002999,0.00006533,0.00011330,0.00005542,-0.0017943 5,-0.00147050,-0.00082518,-0.00000319,-0.00004763,-0.00005481,-0.00252 624,0.00104593,-0.00684285,0.00013818,-0.00438324,-0.00022156,0.002335 25,-0.00221733,0.00225038,0.04347704,-0.12951512,-0.26485716,-0.001429 64,0.00039610,0.00038944,0.00089544,-0.00070311,0.00078515,-0.04161655 ,0.14244380,0.27861952,-0.00006183,0.00001311,-0.00006159,0.00014722,- 0.00001996,0.00005302,-0.00046661,0.00042912,-0.00009747,0.00017439,-0 .00002064,-0.00001989,0.00018012,0.00008538,0.00001817,-0.00053176,-0. 00039432,0.00020010,-0.00025366,-0.00000293,-0.00002898,0.00001082,-0. 00029986,-0.00013205,-0.00008098,0.00010024,0.00018716,0.00029604,-0.0 0002877,-0.00019049,0.00002717,0.00000999,0.00001080,0.00001431,0.0000 0229,0.00000154,-0.00019859,0.00001192,-0.00004956,0.00010063,0.000381 57,-0.00007424,0.00001238,-0.00004242,0.00005210,-0.00010037,0.0003907 9,-0.00011259,0.00001066,-0.00005237,-0.00004116,-0.00000005,0.0000031 4,-0.00000971,-0.00005132,0.00003295,-0.00005425,0.00003826,-0.0000402 9,-0.00002481,-0.00002726,0.00001621,0.00000333,0.00002861,-0.00003199 ,-0.00000456,0.00000343,-0.00000211,-0.00000510,-0.00001421,-0.0000107 5,0.00000431,0.00001624,0.00000481,-0.00000035,0.00000285,-0.00000703, 0.00000042,0.00000785,-0.00000435,0.00000669,-0.00000823,0.00000517,-0 .00000614,-0.00000969,-0.00002172,-0.00000766,-0.00000308,0.00000801,- 0.00000274,0.00001254,-0.00000848,0.00000192,-0.00011400,-0.00011879,- 0.00004384,0.00019030,-0.00029962,-0.00016777,-0.00003731,-0.00015342, -0.00001879,-0.02125532,0.01292930,-0.00156248,-0.01894853,-0.01148888 ,0.00950143,-0.00116037,0.00271114,-0.00011976,-0.18530254,-0.03114511 ,0.07929600,-0.00043213,-0.00379237,0.00089806,0.00340959,-0.00162858, -0.00146260,-0.00331266,0.00187977,-0.00002993,0.54583354,0.00001534,0 .00002253,0.00002160,-0.00003164,-0.00001958,0.00000228,0.00006504,-0. 00006399,-0.00019610,-0.00000535,-0.00009585,0.00009140,-0.00021960,0. 00002635,0.00004615,0.00020963,0.00009180,0.00018760,-0.00021089,0.000 25137,-0.00007540,0.00016286,-0.00050794,-0.00017562,-0.00007139,0.000 03783,0.00002789,0.00009571,-0.00016623,0.00023545,-0.00000598,0.00000 279,-0.00000678,0.00000095,0.00000168,-0.00000219,0.00005701,-0.000007 61,0.00000414,0.00016442,0.00030997,-0.00016784,-0.00002133,-0.0000313 2,0.00006159,-0.00010167,0.00039828,0.00013053,0.00000334,0.00004270,0 .00002118,-0.00003780,-0.00001375,-0.00000201,0.00000452,-0.00004134,- 0.00000784,0.00002778,-0.00004422,0.00005061,-0.00003066,0.00001117,0. 00002628,0.00001817,-0.00000893,0.00000679,-0.00000139,0.00000045,0.00 000113,0.00000008,-0.00000251,0.00000003,-0.00000273,-0.00000349,0.000 00233,-0.00000061,0.00000166,-0.00000014,-0.00000122,0.00000065,-0.000 00108,0.00000753,-0.00000466,0.00000594,-0.00000364,-0.00002117,-0.000 00498,0.00000108,0.00001132,0.00000768,0.00000392,-0.00000767,-0.00000 428,-0.00003318,-0.00008922,-0.00001070,0.00023103,-0.00027028,-0.0002 6364,-0.00000249,-0.00008087,-0.00000081,0.01240011,-0.00748416,0.0010 2331,-0.02909966,-0.00722442,0.01631944,0.00190920,-0.00125932,0.00156 202,-0.02102874,-0.08950800,-0.00301344,0.00108597,0.00206629,-0.00141 427,-0.00283998,0.00232868,0.00006771,0.01168433,0.00657647,-0.0074508 6,0.02309829,0.67497661,0.00001999,-0.00002998,0.00000638,-0.00003562, 0.00004012,-0.00000677,-0.00000329,0.00006869,0.00000455,-0.00009083,0 .00005883,-0.00001373,-0.00006509,0.00010165,-0.00014811,0.00021382,-0 .00012468,-0.00008477,-0.00022877,0.00014162,-0.00008198,0.00024148,-0 .00048907,-0.00024658,-0.00009972,-0.00005093,-0.00005301,-0.00008460, 0.00016434,-0.00000438,-0.00000499,-0.00000089,0.00000090,-0.00000491, -0.00000017,0.00000269,0.00001125,-0.00000272,0.00000350,0.00029465,0. 00030814,0.00002800,-0.00005477,-0.00001139,0.00001163,0.00011820,-0.0 0009218,-0.00004449,0.00000565,-0.00000579,0.00001154,0.00004581,0.000 00862,-0.00000119,-0.00002281,-0.00001776,0.00002650,0.00005040,-0.000 03175,0.00001800,0.00000213,-0.00001633,-0.00000266,0.00000702,0.00002 580,0.00001557,-0.00000170,0.00000061,0.00000122,0.00000235,0.00000123 ,-0.00000145,-0.00000269,-0.00000082,0.00000004,-0.00000084,0.00000196 ,-0.00000021,-0.00000137,0.00000091,-0.00000160,-0.00000157,0.00000094 ,-0.00000146,-0.00000517,-0.00001758,-0.00000203,0.00000092,0.00000256 ,-0.00000405,0.00000536,0.00000475,0.00000270,0.00001339,0.00009956,0. 00008309,-0.00001454,-0.00013503,-0.00024334,0.00003597,0.00005134,-0. 00000673,-0.00286587,0.00250224,0.00172590,0.00052101,0.00640070,0.008 02295,-0.00159172,0.00079360,-0.00023087,0.06777990,-0.00554304,-0.118 83939,-0.00073725,-0.00022505,0.00011090,0.00054328,-0.00082362,0.0003 2458,0.02296715,0.00399223,-0.00550584,-0.20462671,0.04826385,0.289314 33,0.00007039,-0.00000944,0.00004553,-0.00009119,0.00002277,-0.0000304 1,0.00026601,-0.00015276,0.00005774,-0.00013204,0.00002805,-0.00001090 ,-0.00015301,-0.00007645,-0.00001437,0.00018870,0.00006239,-0.00008994 ,0.00006866,-0.00000988,-0.00001585,0.00004694,0.00012319,0.00008349,0 .00004852,-0.00007937,-0.00012181,-0.00019381,0.00002706,0.00013142,-0 .00001491,-0.00000551,-0.00000392,-0.00001126,-0.00000297,-0.00000095, 0.00011039,0.00000064,0.00002323,-0.00011778,-0.00014108,0.00001194,0. 00003425,0.00001449,-0.00001121,0.00013215,-0.00003429,-0.00003387,0.0 0001193,0.00002874,0.00003274,0.00000781,-0.00000278,0.00000437,0.0000 3125,-0.00000717,0.00001168,-0.00001092,0.00001510,0.00002011,0.000014 79,-0.00000932,0.00000012,-0.00001436,0.00002550,0.00000738,-0.0000024 2,0.00000117,0.00000326,0.00000874,0.00000690,-0.00000275,-0.00000912, -0.00000250,-0.00000006,-0.00000172,0.00000428,-0.00000011,-0.00000435 ,0.00000329,-0.00000479,0.00000526,-0.00000246,0.00000314,0.00000460,0 .00000916,0.00000425,-0.00000071,-0.00000282,0.00000015,-0.00000018,-0 .00001158,-0.00000572,0.00001260,-0.00001729,-0.00001801,-0.00008016,0 .00015336,0.00028438,-0.00000189,-0.00001034,0.00000429,0.00174772,-0. 00287296,0.00210206,-0.00201183,0.00371987,0.00036102,-0.00095073,0.00 052160,0.00010537,-0.02044231,0.02061657,0.01503831,0.00070941,0.00005 753,-0.00121913,-0.00098384,0.00161274,-0.00026945,-0.00159544,-0.0013 4030,0.00107741,-0.16544840,0.04547691,0.05563694,0.56366092,0.0000724 3,0.00000973,0.00005762,-0.00010311,0.00001990,-0.00003920,0.00021972, 0.00010230,0.00001263,-0.00028650,0.00003905,-0.00005291,-0.00014012,- 0.00010162,-0.00013743,0.00030115,0.00005976,-0.00005258,0.00010110,-0 .00003760,-0.00001848,-0.00002355,0.00018295,0.00010583,0.00005644,-0. 00005966,-0.00010992,-0.00014211,0.00001652,0.00010244,-0.00001936,-0. 00000748,-0.00000875,-0.00001662,-0.00000845,-0.00000218,0.00012250,0. 00002859,0.00005756,-0.00002135,-0.00015305,0.00000675,-0.00002198,0.0 0001835,-0.00001189,-0.00005651,-0.00006052,0.00008287,0.00002085,0.00 002685,0.00003997,0.00000260,-0.00001039,0.00000185,0.00002588,0.00004 187,0.00002935,-0.00001742,0.00002051,0.00002398,0.00001384,-0.0000113 8,0.00000139,-0.00001975,0.00001911,0.00000395,-0.00000238,0.00000141, 0.00000346,0.00000961,0.00000726,-0.00000284,-0.00001197,-0.00000441,0 .00000102,-0.00000192,0.00000456,0.00000016,-0.00000572,0.00000528,-0. 00000721,0.00000461,-0.00000136,0.00000241,0.00000576,0.00000851,0.000 00231,0.00000155,0.00000218,0.00000484,-0.00000711,0.00000559,-0.00000 038,0.00001717,0.00004677,0.00004512,-0.00002852,-0.00001596,-0.000158 84,0.00000583,0.00005638,0.00002004,-0.00282782,0.00053562,0.00029990, -0.00257504,-0.00058672,0.00064447,-0.00071574,0.00030475,-0.00055923, 0.00500830,0.00914017,-0.00003713,0.00026140,-0.00113742,-0.00046273,- 0.00000318,0.00087982,-0.00027625,-0.00242819,0.00000542,0.00107310,0. 10346756,-0.25070413,-0.07449897,0.04757541,0.72727289,0.00001039,0.00 001908,0.00000791,-0.00000945,-0.00000645,-0.00000365,-0.00000823,0.00 022148,-0.00008378,-0.00011007,-0.00001737,-0.00001707,-0.00001206,0.0 0003775,-0.00002053,-0.00011566,0.00003098,0.00003809,-0.00005468,0.00 004111,-0.00002355,-0.00000656,-0.00009708,-0.00002202,-0.00000120,0.0 0001021,0.00001909,0.00004365,-0.00005072,0.00004943,-0.00000423,-0.00 000054,-0.00000441,-0.00000452,-0.00000406,-0.00000163,0.00001677,0.00 001996,0.00002384,0.00009555,0.00005842,-0.00006738,-0.00001918,-0.000 00110,0.00000589,-0.00005760,-0.00005358,0.00010752,0.00001168,0.00000 474,0.00000975,-0.00000820,-0.00000817,-0.00000192,-0.00000530,0.00002 137,0.00001048,0.00000260,-0.00000615,0.00000878,-0.00000677,0.0000013 3,0.00000507,0.00000432,-0.00000403,-0.00000185,-0.00000035,0.00000018 ,0.00000031,0.00000051,-0.00000059,-0.00000018,-0.00000204,-0.00000201 ,0.00000125,-0.00000014,0.00000034,0.00000025,-0.00000087,0.00000170,- 0.00000190,0.00000136,-0.00000028,0.00000065,-0.00000154,-0.00000297,- 0.00000102,0.00000148,0.00000111,0.00000321,-0.00000320,0.00000627,0., -0.00000650,-0.00003155,-0.00001385,0.00006024,0.00012420,-0.00000234, -0.00002450,0.00003239,0.00002688,-0.00340413,0.00211438,-0.00049785,- 0.00145591,-0.00281671,-0.00020216,-0.00003229,0.00004054,0.00022957,0 .01974661,-0.00991564,-0.00683348,-0.00001800,-0.00096375,0.00002915,0 .00039204,-0.00005004,-0.00026856,0.00160362,0.00038183,-0.00087237,0. 05964046,-0.04270875,-0.10132097,-0.23097849,0.02038791,0.26997292,0.0 0005031,0.00001249,0.00006316,-0.00008236,0.00000595,-0.00003807,0.000 16579,0.00010196,0.00004399,-0.00022490,0.00000264,-0.00005154,-0.0000 0219,0.00007472,0.00003379,-0.00085418,0.00068317,0.00149332,0.0000534 8,0.00001334,-0.00005327,0.00006230,0.00004077,0.00012176,0.00004152,- 0.00006006,-0.00008662,-0.00013797,-0.00001930,0.00016053,-0.00001687, -0.00000703,-0.00000884,-0.00001443,-0.00000846,-0.00000399,0.00012477 ,0.00003289,0.00005260,-0.00065371,0.00028025,-0.00027798,0.00005455,- 0.00003283,0.00011729,-0.00010999,-0.00013148,-0.00015858,0.00002806,0 .00003823,0.00003213,-0.00000911,-0.00000791,0.00000258,-0.00006580,-0 .00000289,0.00002205,-0.00000767,0.00000758,0.00003789,0.00000232,-0.0 0000992,0.00000609,-0.00001181,0.00001613,0.00000355,-0.00000200,0.000 00134,0.00000289,0.00000865,0.00000596,-0.00000253,-0.00001080,-0.0000 0418,0.00000131,-0.00000166,0.00000379,0.00000028,-0.00000510,0.000005 23,-0.00000668,0.00000664,-0.00000295,0.00000443,0.00000954,0.00000807 ,-0.00000077,0.00000661,0.00003303,0.00002481,0.00000566,-0.00002840,- 0.00001402,0.00019733,0.00019341,0.00010167,-0.00012951,-0.00009182,0. 00007417,0.00014893,0.00001541,-0.00012018,-0.00149155,-0.00199310,0.0 0218327,-0.00178795,0.00056511,0.00455984,0.00043071,-0.00065058,0.000 09437,-0.01974897,-0.02847440,0.00406402,0.00024361,-0.00068834,-0.000 77631,-0.00014103,0.00083509,-0.00000723,0.00026931,-0.00075857,-0.000 04887,-0.13261405,-0.03406961,0.03337924,0.05530532,-0.00718427,-0.026 04815,0.59589820,-0.00004521,-0.00000387,0.00000557,0.00002161,-0.0000 0858,-0.00000350,-0.00004773,-0.00006914,-0.00000709,0.00006777,0.0000 0179,-0.00001704,0.00079665,0.00008564,0.00023012,-0.00151724,0.001287 22,0.00092895,-0.00001870,-0.00007551,-0.00003199,-0.00029357,-0.00012 461,0.00013065,0.00002651,0.00007015,0.00010502,0.00004997,-0.00000557 ,-0.00012682,0.00000466,0.00000050,0.00000179,0.00000225,0.00000040,0. 00000136,-0.00001627,-0.00000390,-0.00000730,0.00034552,-0.00015024,-0 .00107245,-0.00004411,-0.00000738,0.00011778,0.00021148,-0.00047948,0. 00011327,-0.00001112,-0.00001571,-0.00001772,0.00000417,0.00000100,-0. 00000645,-0.00015779,0.00002167,-0.00003879,-0.00001587,0.00001964,-0. 00000875,-0.00001072,-0.00001826,-0.00000926,-0.00001348,-0.00001591,- 0.00000951,0.00000105,-0.00000060,-0.00000080,-0.00000026,0.00000043,0 .00000084,0.00000245,0.00000093,-0.00000093,0.00000065,-0.00000100,0., 0.00000074,-0.00000077,0.00000122,-0.00000359,0.00000132,-0.00000245,0 .00000437,-0.00001132,-0.00001109,0.00000761,0.00003630,0.00005485,-0. 00002244,0.00001805,0.00000128,-0.00008865,-0.00019483,-0.00021710,-0. 00001700,0.00051506,0.00003354,-0.00010479,0.00015943,0.00020427,0.000 15264,0.00038316,-0.00110774,0.00355490,0.00215187,-0.00010085,0.00020 523,-0.00052880,0.00011470,-0.01305634,-0.00145442,0.00371149,-0.00016 465,0.00044373,0.00103125,0.00078018,-0.00166619,0.00039800,0.00131533 ,-0.00037821,-0.00012049,-0.09150214,-0.29550493,0.02640264,0.03638737 ,-0.05462106,-0.02596698,-0.01961614,0.70520383,-0.00005553,-0.0000165 6,-0.00004868,0.00008594,-0.00001199,0.00003408,-0.00021571,-0.0000019 4,0.00005335,0.00021094,-0.00002446,0.00001657,0.00005584,-0.00018392, -0.00036780,0.00133894,-0.00048433,0.00013845,0.00002133,-0.00001204,0 .00010034,0.00001305,-0.00003923,-0.00005727,-0.00005145,0.00002620,0. 00003837,0.00012405,0.00000103,-0.00009779,0.00001765,0.00000536,0.000 00788,0.00001178,0.00000606,0.00000246,-0.00011506,-0.00001588,-0.0000 4769,-0.00013114,-0.00000877,0.00030404,0.00001593,-0.00000330,-0.0000 3513,0.00018488,-0.00011321,-0.00116743,-0.00002397,-0.00003199,-0.000 03430,0.00000268,0.00001149,0.00000154,0.00005407,0.00000106,-0.000020 72,0.00000554,-0.00000671,-0.00003929,0.00000283,0.00001447,-0.0000026 7,0.00001610,-0.00001326,-0.00000614,0.00000215,-0.00000116,-0.0000030 3,-0.00000803,-0.00000581,0.00000227,0.00001055,0.00000374,-0.00000091 ,0.00000157,-0.00000402,-0.00000003,0.00000503,-0.00000417,0.00000570, -0.00000511,0.00000182,-0.00000304,-0.00000792,-0.00000864,-0.00001097 ,-0.00000460,-0.00000713,-0.00001181,0.00000948,-0.00000488,0.00001546 ,0.00012232,0.00021492,-0.00020016,-0.00002491,-0.00026318,-0.00019176 ,0.00019508,-0.00013958,-0.00015360,-0.00114302,0.00187407,-0.00077467 ,0.00251811,-0.00110634,-0.00082245,-0.00007731,0.00040459,0.00007970, 0.00729039,0.01567239,0.00176844,-0.00024531,0.00016642,0.00083633,0.0 0076249,-0.00160637,0.00023517,-0.00052161,0.00026043,0.00071190,0.029 81533,-0.00345172,-0.08785052,-0.02282706,-0.00071199,0.02111497,-0.24 626637,0.05929719,0.28311661,0.00000829,0.00001784,0.00002008,-0.00002 473,-0.00000342,-0.00001686,0.00005065,0.00010240,0.00000085,-0.000127 67,0.00001214,-0.00003249,0.00009862,-0.00005270,-0.00000805,-0.000077 87,0.00011199,0.00008726,0.00006480,-0.00004658,-0.00000263,-0.0000930 5,0.00009602,0.00007837,0.00003286,-0.00000112,-0.00001760,-0.00003248 ,-0.00001136,0.00000828,-0.00000676,-0.00000341,-0.00000470,-0.0000060 8,-0.00000497,-0.00000188,0.00004100,0.00002095,0.00003221,0.00004553, -0.00010320,-0.00013273,-0.00002765,0.00000748,0.00000767,-0.00005617, -0.00002860,0.00011616,0.00000969,0.00000528,0.00000748,-0.00000421,-0 .00000561,-0.00000169,-0.00001295,0.00002713,0.00000406,-0.00001307,0. 00001406,0.00000579,0.00000177,-0.00000440,0.00000128,-0.00001054,0.00 000038,-0.00000076,-0.00000031,0.00000045,0.00000078,0.00000304,0.0000 0247,-0.00000067,-0.00000431,-0.00000185,0.00000058,-0.00000039,0.0000 0104,0.00000021,-0.00000209,0.00000224,-0.00000282,0.00000104,-0.00000 008,0.00000042,0.00000311,0.00000262,0.00000036,0.00000109,0.00000745, 0.00000875,-0.00000764,0.00001068,0.00000087,-0.00001344,0.00000017,0. 00001435,-0.00001565,-0.00000325,-0.00023717,-0.00001561,0.00005877,0. 00004325,-0.00186607,0.00109696,-0.00030297,0.00110255,-0.00059020,0.0 0008600,0.00000810,-0.00043011,0.00008940,0.00415850,0.00326690,0.0029 2529,-0.00003525,-0.00065033,0.00021265,0.00034774,-0.00018709,-0.0000 6424,-0.00130303,0.00006538,-0.00017184,-0.02619867,0.06296150,0.02608 420,-0.27720180,-0.05983058,0.11097125,-0.04166729,-0.03447614,0.01681 058,0.57009887,0.00002745,0.00001815,0.00002522,-0.00003639,-0.0000010 9,-0.00001378,0.00008511,0.00011452,-0.00002714,-0.00012825,-0.0000047 2,-0.00001335,-0.00013050,-0.00004795,-0.00005411,0.00018342,-0.000017 63,-0.00001374,0.00000689,0.00003172,-0.00001791,0.00004171,0.00000501 ,0.00001285,0.00000785,-0.00002319,-0.00004252,-0.00004622,-0.00003126 ,0.00008930,-0.00000826,-0.00000258,-0.00000514,-0.00000682,-0.0000043 1,-0.00000231,0.00005239,0.00001888,0.00002885,-0.00002817,0.00000978, 0.00002568,-0.00000236,0.00000068,-0.00000135,-0.00006519,0.00001437,- 0.00001510,0.00001262,0.00001805,0.00001703,-0.00001029,-0.00000722,-0 .00000039,0.00001982,0.00000749,0.00000897,-0.00000096,-0.00000095,0.0 0001555,-0.00000023,0.00000116,0.00000752,-0.00000182,0.00000584,0.000 00396,-0.00000098,0.00000060,0.00000129,0.00000325,0.00000196,-0.00000 095,-0.00000487,-0.00000250,0.00000100,-0.00000067,0.00000161,0.000000 22,-0.00000232,0.00000250,-0.00000323,0.00000335,-0.00000125,0.0000020 0,-0.00000015,0.00000279,0.00000073,0.00000001,-0.00000078,-0.00000048 ,0.00000066,-0.00000308,-0.00000103,0.00002657,0.00005904,0.00004169,- 0.00001098,-0.00010270,-0.00009930,0.00002881,0.00000091,-0.00001836,- 0.00125514,-0.00006311,0.00079872,-0.00045643,-0.00038026,-0.00016046, 0.00027115,-0.00025587,0.00043702,0.00334405,-0.00267998,-0.00271294,0 .00027908,-0.00066774,-0.00047216,-0.00012743,0.00069615,-0.00026311,0 .00031734,0.00042133,-0.00072920,0.01706892,0.05259329,-0.00297572,0.0 0351741,-0.13582675,-0.00839583,-0.03447197,-0.03093156,0.01657036,-0. 00914610,0.72329703,-0.00003315,-0.00001380,-0.00003210,0.00004900,-0. 00000350,0.00002040,-0.00011808,-0.00008833,0.00001820,0.00014362,-0.0 0000535,0.00002414,0.00003376,0.00001797,0.00001209,0.00001611,-0.0000 2870,-0.00008848,0.00000302,-0.00000933,0.00002815,0.00000097,0.000020 11,-0.00002997,-0.00001833,0.00002408,0.00004107,0.00006543,0.00002244 ,-0.00008556,0.00000980,0.00000334,0.00000495,0.00000876,0.00000488,0. 00000195,-0.00006374,-0.00001867,-0.00003077,-0.00003392,0.00001028,0. 00010061,0.00001167,-0.00000147,-0.00001058,0.00002649,-0.00001476,-0. 00005711,-0.00001166,-0.00001938,-0.00001978,0.00000424,0.00000761,-0. 00000062,-0.00000011,-0.00001323,-0.00001067,0.00000284,-0.00000385,-0 .00001748,-0.00000077,0.00000499,-0.00000420,0.00000673,-0.00000829,-0 .00000321,0.00000120,-0.00000063,-0.00000166,-0.00000459,-0.00000328,0 .00000117,0.00000595,0.00000250,-0.00000075,0.00000082,-0.00000213,-0. 00000011,0.00000289,-0.00000294,0.00000381,-0.00000325,0.00000103,-0.0 0000181,-0.00000170,-0.00000058,-0.00000074,-0.00000092,-0.00000498,-0 .00000614,0.00000324,-0.00000156,0.00000125,0.00001273,0.00001985,0.00 000361,-0.00001850,-0.00000865,0.00008212,0.00001107,-0.00001550,-0.00 001983,0.00163547,0.00007447,-0.00096417,0.00035306,-0.00061924,-0.000 36398,0.00014393,0.00034447,-0.00004579,0.00214787,-0.00143784,0.00588 380,-0.00028609,0.00074332,0.00046521,0.00004020,-0.00070352,0.0002832 8,-0.00061258,-0.00004508,0.00010145,0.01955103,-0.03152789,-0.0071655 3,0.11730939,0.02713499,-0.12784982,0.01643416,0.01690884,-0.01389970, -0.23787480,0.05925884,0.27591392,-0.00001671,-0.00000592,-0.00001517, 0.00003414,-0.00000472,0.00001263,-0.00007958,-0.00001008,0.00000108,0 .00008797,-0.00000491,0.00000564,0.00004256,0.00004528,0.00000998,-0.0 0006147,-0.00004347,-0.00001839,-0.00002277,-0.00000280,0.00000727,-0. 00000033,-0.00003978,-0.00003690,-0.00001714,0.00001869,0.00003538,0.0 0005872,-0.00000350,-0.00004954,0.00000745,0.00000259,0.00000384,0.000 00486,0.00000221,0.00000095,-0.00004657,-0.00000595,-0.00002114,0.0000 2368,0.00003836,0.00002718,-0.00000047,-0.00000378,-0.00000142,-0.0000 0948,0.00000927,-0.00000675,-0.00000526,-0.00000960,-0.00001312,0.0000 0134,0.00000251,-0.00000010,-0.00000847,-0.00000584,-0.00000164,0.0000 0564,-0.00000461,-0.00001117,-0.00000293,0.00000324,-0.00000256,0.0000 0555,-0.00000601,-0.00000213,0.00000085,-0.00000055,-0.00000119,-0.000 00321,-0.00000221,0.00000106,0.00000430,0.00000179,-0.00000055,0.00000 061,-0.00000161,-0.00000006,0.00000204,-0.00000166,0.00000227,-0.00000 193,0.00000096,-0.00000115,-0.00000177,-0.00000261,-0.00000098,-0.0000 0025,-0.00000162,-0.00000251,0.00000126,0.00000117,0.00000127,-0.00000 505,-0.00000859,-0.00000636,0.00001843,-0.00000508,0.00000314,-0.00000 364,-0.00000694,-0.00000321,-0.00038610,0.00043876,-0.00025699,-0.0010 7328,0.00095250,0.00063193,-0.00158708,0.00027511,-0.00004252,-0.00095 406,-0.00000727,-0.00169608,-0.00014484,-0.00003941,0.00030988,0.00035 872,-0.00035662,0.00001043,0.00036230,-0.00005900,-0.00005763,0.009100 71,0.01484662,-0.00214206,-0.08524848,-0.08882760,0.02118234,0.0000136 0,0.00234679,0.00387748,-0.00479180,-0.02675457,0.00256269,0.08795026, 0.00001348,0.00000608,0.00001022,-0.00001895,0.00000030,-0.00000553,0. 00005779,-0.00000430,0.00000083,-0.00004458,-0.00000304,0.00000558,-0. 00010180,-0.00002926,-0.00002800,0.00016981,-0.00003769,-0.00006388,0. 00000618,0.00002514,-0.00000743,0.00004518,0.00000184,-0.00000464,0.00 000133,-0.00001836,-0.00003363,-0.00004525,-0.00000857,0.00005557,-0.0 0000420,-0.00000130,-0.00000231,-0.00000241,-0.00000105,-0.00000097,0. 00002829,0.00000325,0.00001091,-0.00002896,0.00000363,0.00007409,0.000 00651,0.00000116,-0.00000752,-0.00000518,0.00001346,-0.00002096,0.0000 0217,0.00000923,0.00000712,-0.00000436,-0.00000210,0.00000016,0.000018 96,-0.00000642,0.00000266,0.00000063,-0.00000181,0.00000825,0.00000068 ,0.00000157,0.00000477,-0.00000037,0.00000524,0.00000358,-0.00000056,0 .00000035,0.00000070,0.00000169,0.00000111,-0.00000062,-0.00000239,-0. 00000110,0.00000041,-0.00000037,0.00000092,0.00000005,-0.00000112,0.00 000093,-0.00000126,0.00000187,-0.00000096,0.00000121,0.,0.00000178,0.0 0000077,-0.00000046,-0.00000331,-0.00000342,0.00000204,-0.00000410,-0. 00000115,0.00001487,0.00002059,0.00001406,-0.00000885,-0.00002197,0.00 003819,0.00001234,-0.00001037,-0.00001788,0.00054520,-0.00067093,0.000 66678,-0.00018597,0.00004937,-0.00042419,0.00023343,0.00047461,0.00043 867,-0.00143192,0.00069223,0.00059465,0.00020877,0.00009266,-0.0004224 2,-0.00043993,0.00046897,-0.00008056,0.00008928,0.00009814,-0.00006455 ,-0.01095094,-0.01731274,0.00443641,-0.08880461,-0.30316896,0.03139163 ,0.00328730,-0.00208836,-0.00259498,0.00107168,-0.00009788,-0.00105048 ,0.09686510,0.31939356,0.00001615,0.00000851,0.00001815,-0.00002578,-0 .00000129,-0.00001063,0.00007632,0.00001092,-0.00000621,-0.00006347,-0 .00000331,-0.00000314,-0.00007725,-0.00001991,-0.00001048,0.00006549,- 0.00001042,0.00001294,-0.00000038,0.00002170,-0.00001407,0.00002202,-0 .00001304,0.00000759,0.00000465,-0.00001692,-0.00002914,-0.00004646,-0 .00001573,0.00006074,-0.00000546,-0.00000189,-0.00000307,-0.00000387,- 0.00000213,-0.00000129,0.00003766,0.00000830,0.00001574,-0.00000247,0. 00000803,-0.00000782,0.00000058,0.00000048,0.00000187,-0.00000420,0.00 000923,0.00000199,0.00000452,0.00001482,0.00000831,-0.00000723,-0.0000 0405,0.00000027,0.00000856,-0.00000181,0.00000428,-0.00000109,-0.00000 009,0.00001130,-0.00000052,-0.00000034,0.00000445,-0.00000259,0.000005 25,0.00000348,-0.00000059,0.00000036,0.00000089,0.00000257,0.00000180, -0.00000063,-0.00000336,-0.00000135,0.00000045,-0.00000042,0.00000114, 0.00000003,-0.00000160,0.00000144,-0.00000191,0.00000230,-0.00000091,0 .00000145,0.00000091,0.00000026,0.00000037,0.00000003,0.00000069,0.000 00077,0.00000013,-0.00000218,-0.00000124,0.00000051,-0.00000015,0.0000 0111,0.00000522,-0.00000639,-0.00000127,0.00000197,-0.00000371,-0.0000 0132,0.00016103,-0.00086837,0.00081742,-0.00010711,0.00066525,0.000346 94,-0.00013397,-0.00014315,0.00021120,-0.00317874,-0.00070420,-0.00246 621,0.00024419,-0.00010167,-0.00047578,-0.00033505,0.00064434,-0.00014 478,0.00036182,-0.00009766,0.00009880,-0.00219057,-0.01016096,0.003827 40,0.02103571,0.03261342,-0.04803103,0.00369369,-0.00250786,0.00454697 ,0.00430349,0.01403719,0.00276349,-0.02695645,-0.03347869,0.03881907,0 .00001747,-0.00000974,0.00000580,-0.00001943,0.00000801,-0.00000203,0. 00005134,-0.00010586,-0.00002226,0.00001182,0.00000163,0.00001432,0.00 000541,0.00002518,0.00005748,-0.00019982,0.00012341,0.00022612,-0.0000 2810,0.00002227,-0.00003372,0.00005249,-0.00005409,0.00003695,0.000003 72,-0.00001332,-0.00000063,-0.00001462,0.00000526,0.00002829,-0.000001 74,0.00000003,0.00000031,-0.00000017,0.00000134,0.00000080,0.00001699, -0.00001037,-0.00000617,-0.00017373,0.00008738,-0.00019542,0.00005066, -0.00001352,0.00003529,0.00012051,-0.00012867,-0.00023211,0.00000068,0 .00000693,0.00000951,0.00000207,-0.00000014,0.00000111,-0.00000884,-0. 00001524,0.00000711,0.00000459,-0.00000293,0.00000827,-0.00000373,-0.0 0000297,-0.00000044,0.00000011,0.00000495,0.00000116,-0.00000058,0.000 00018,0.00000067,0.00000114,0.00000076,-0.00000051,-0.00000107,-0.0000 0013,-0.00000013,-0.00000034,0.00000093,-0.00000016,-0.00000046,-0.000 00005,-0.00000020,0.00000119,-0.00000069,0.00000076,-0.00000277,0.0000 0757,-0.00000100,-0.00000013,0.00000700,0.00000729,0.00000665,-0.00001 797,-0.00000676,0.00001961,0.00009136,0.00001818,-0.00005031,0.0000180 1,0.00028620,0.00004807,-0.00005732,-0.00006108,0.00158936,-0.00156057 ,0.00011079,-0.00128867,-0.00063486,-0.00031252,-0.00004008,0.00048487 ,-0.00006982,0.00605775,-0.00112199,0.00090988,0.00026018,0.00056243,- 0.00041955,-0.00058887,0.00063179,-0.00005941,-0.00039181,0.00072166,0 .00009963,-0.01164132,-0.07743268,0.00192540,-0.05293163,0.02171835,0. 02746119,-0.28529324,0.00233018,0.12142245,0.05761869,0.03817746,-0.02 378339,-0.00071753,0.00068046,0.00033388,0.56486194,-0.00000609,0.0000 0118,-0.00002911,0.00003902,-0.00000359,0.00002209,-0.00007399,0.00003 222,0.00003858,0.00007816,-0.00001547,0.00003173,-0.00054949,-0.000102 84,-0.00032504,0.00150892,-0.00069357,-0.00110996,0.00003086,0.0000687 8,0.00005199,0.00021125,0.00007928,-0.00020105,-0.00004565,-0.00003202 ,-0.00005402,0.00002721,0.00000888,0.00002328,0.00000674,0.00000275,0. 00000266,0.00000587,0.00000294,0.00000036,-0.00005123,-0.00000586,-0.0 0002030,0.00005429,-0.00003646,0.00097598,-0.00000343,0.00002077,-0.00 012847,-0.00009279,0.00004086,-0.00006901,-0.00000313,-0.00000556,-0.0 0000894,0.00000007,0.00000541,0.00000368,0.00013207,-0.00003356,0.0000 1889,0.00001643,-0.00001824,-0.00001527,0.00001086,0.00001961,0.000004 48,0.00001866,0.00000384,0.00000280,0.00000051,-0.00000030,-0.00000129 ,-0.00000411,-0.00000345,0.00000092,0.00000433,0.00000140,0.00000008,0 .00000054,-0.00000163,-0.00000009,0.00000219,-0.00000183,0.00000255,-0 .00000078,0.00000008,-0.00000018,-0.00000830,0.00000329,0.00000551,-0. 00000639,-0.00004608,-0.00004880,0.00001186,0.00000020,0.00000610,0.00 005979,0.00010959,0.00009657,-0.00002356,-0.00011714,0.00002965,0.0000 3807,-0.00001681,-0.00009557,0.00100297,-0.00005641,0.00045781,-0.0008 9545,-0.00017768,0.00127573,0.00013705,-0.00019183,0.00005116,-0.00284 959,-0.00532237,-0.00065128,-0.00018756,0.00009868,-0.00030784,-0.0002 5224,0.00019716,0.00011068,0.00021771,-0.00028132,0.00014261,-0.029981 83,0.02301975,0.01853335,0.02350647,-0.01133904,-0.01340465,-0.0605481 3,-0.13916481,0.02689618,-0.00979261,-0.05608239,-0.00086368,0.0004712 3,0.00035913,-0.00025262,0.04825091,0.73540356,0.00001228,0.00001857,0 .00001275,-0.00001518,-0.00000183,-0.00000570,0.00001173,0.00012241,-0 .00002195,-0.00008583,-0.00000140,-0.00001317,-0.00012511,-0.00006088, -0.00007922,0.00035191,-0.00010532,-0.00016400,0.00001300,0.00002458,- 0.00000678,0.00002685,0.00001824,-0.00000728,0.00000673,-0.00001900,-0 .00002526,-0.00001303,-0.00002171,0.00004536,-0.00000419,-0.00000134,- 0.00000293,-0.00000383,-0.00000367,-0.00000167,0.00002378,0.00001666,0 .00001735,-0.00001538,0.00001415,0.00013174,-0.00000078,0.00000534,-0. 00000866,-0.00004383,0.00000776,0.00002369,0.00001026,0.00000978,0.000 00876,-0.00000605,-0.00000489,-0.00000076,0.00002745,-0.00000513,0.000 02088,0.00000094,-0.00000030,0.00000625,0.00000075,0.00000273,0.000003 31,0.00000111,0.00000321,0.00000163,-0.00000050,0.00000032,0.00000054, 0.00000157,0.00000069,-0.00000043,-0.00000253,-0.00000135,0.00000064,- 0.00000031,0.00000063,0.00000021,-0.00000126,0.00000158,-0.00000194,0. 00000141,-0.00000058,0.00000074,-0.00000095,0.00000474,0.00000449,-0.0 0000167,-0.00000278,-0.00000493,0.00000126,0.00000027,-0.00000231,-0.0 0001360,0.00003351,0.00002767,-0.00000192,-0.00004460,-0.00005200,0.00 000651,0.00000858,-0.00000652,-0.00104189,0.00014538,0.00033018,0.0011 2422,0.00057126,-0.00032648,0.00013061,-0.00038319,0.00008600,0.000684 50,0.00049004,0.00589184,-0.00007064,-0.00053800,-0.00010602,0.0002160 9,0.00006108,0.00001055,-0.00046270,-0.00036518,0.00016481,0.00776335, 0.04317568,0.00796878,0.02778788,-0.01263058,-0.02327374,0.11543723,-0 .00760609,-0.12896540,-0.02822109,-0.02739382,0.02105914,-0.00006474,- 0.00020700,-0.00114318,-0.22979626,0.03000304,0.26952850,0.00000451,-0 .00001634,-0.00008956,0.00008994,0.00000690,0.00005621,-0.00026256,0.0 0003900,0.00007785,0.00021028,-0.00001616,0.00006071,-0.00179210,0.000 06193,-0.00065521,-0.00126100,0.00085703,-0.00006760,0.00007308,0.0001 2850,0.00012899,0.00040551,0.00022645,-0.00064033,-0.00011962,-0.00005 951,-0.00010469,0.00011158,0.00004514,0.00000877,0.00001785,0.00000846 ,0.00001056,0.00001585,0.00000861,0.00000262,-0.00014518,-0.00002443,- 0.00006629,0.00083273,-0.00022649,0.00255834,-0.00005489,0.00008073,-0 .00041104,0.00026748,0.00005994,0.00023554,-0.00000558,-0.00001654,-0. 00000999,0.00000908,0.00001761,0.00001382,0.00025753,-0.00011217,0.000 04966,0.00004594,-0.00003329,-0.00006735,0.00002916,0.00004423,0.00000 678,0.00004123,0.00000587,0.00000728,0.00000122,-0.00000082,-0.0000030 4,-0.00001137,-0.00000944,0.00000230,0.00001137,0.00000490,-0.00000048 ,0.00000121,-0.00000388,-0.00000036,0.00000606,-0.00000528,0.00000673, -0.00000305,0.00000108,-0.00000152,-0.00001641,-0.00000851,0.00001203, -0.00000420,-0.00014732,-0.00011325,0.00001293,0.00003210,0.00002617,- 0.00010929,-0.00021372,-0.00013634,0.00011777,0.00004606,-0.00004857,- 0.00023064,0.00004838,0.00001141,0.00041389,-0.00060286,0.00070010,-0. 00059724,-0.00033558,0.00016809,0.00001706,0.00004625,0.00000938,-0.00 019470,-0.00014954,-0.00203017,-0.00029994,-0.00003224,-0.00063347,-0. 00038250,0.00045076,0.00027171,0.00014271,-0.00019049,0.00015637,0.010 01626,-0.01049543,-0.00428357,0.00085901,-0.00316561,0.00287540,-0.135 31506,0.11954866,0.06013367,-0.00066159,-0.00071925,-0.00029942,0.0004 0363,-0.00075997,-0.00018216,-0.00778754,0.02037212,0.00814896,0.13697 570,-0.00003284,-0.00001244,-0.00002454,0.00004667,-0.00001118,0.00001 373,-0.00005942,-0.00005723,-0.00001078,0.00013841,-0.00001336,0.00001 984,0.00034946,-0.00003686,0.00051494,0.00186297,-0.00120126,-0.001358 82,-0.00014151,-0.00006836,0.00003371,-0.00008912,-0.00013592,0.000124 67,-0.00000941,0.00004514,0.00010224,0.00005613,-0.00000779,-0.0000701 9,0.00000806,0.00000276,0.00000394,0.00000811,0.00000432,0.00000099,-0 .00005194,-0.00001536,-0.00002313,-0.00033398,0.00020443,-0.00035809,0 .00004689,-0.00001573,0.00004151,-0.00006985,0.00013147,-0.00037148,-0 .00000520,-0.00001240,-0.00002202,-0.00000152,0.00000425,-0.00000049,0 .00002592,-0.00000375,-0.00004809,0.00000305,-0.00000694,-0.00000498,- 0.00001509,-0.00000153,-0.00000605,0.00000327,-0.00001176,-0.00000341, 0.00000145,-0.00000069,-0.00000157,-0.00000381,-0.00000262,0.00000138, 0.00000511,0.00000216,-0.00000050,0.00000092,-0.00000219,-0.00000012,0 .00000262,-0.00000266,0.00000341,-0.00000198,0.00000078,-0.00000063,-0 .00001112,-0.00000756,-0.00000971,-0.00000870,0.00001841,-0.00000063,0 .00000659,-0.00001481,0.00000081,-0.00001940,0.00013510,-0.00018886,-0 .00008291,-0.00018391,0.00032579,0.00014112,-0.00013555,-0.00012227,0. 00073537,0.00013193,0.00008091,-0.00022075,-0.00024178,0.00014874,0.00 006934,0.00005680,0.00002291,0.00117808,0.00059172,-0.00006712,-0.0005 3920,0.00037198,0.00003713,0.00003190,0.00016702,-0.00008762,-0.000432 74,-0.00021977,0.00039818,0.01608082,-0.01744485,-0.01066458,-0.003149 99,-0.00377202,0.00085828,0.11584000,-0.23484324,-0.07668537,-0.000805 53,0.00006412,0.00052738,0.00073559,-0.00086942,-0.00052860,-0.0056217 2,0.00996897,0.00350329,-0.12402104,0.24538346,-0.00002386,-0.00000982 ,0.00003169,-0.00003718,-0.00000477,-0.00003961,0.00011804,-0.00012812 ,-0.00009906,-0.00006655,0.00002832,-0.00004486,0.00122359,0.00014349, 0.00097821,0.00027702,-0.00075332,-0.00108290,-0.00010878,-0.00016915, -0.00010021,-0.00051928,-0.00009742,0.00033379,0.00009694,0.00011411,0 .00016253,-0.00004212,-0.00001114,-0.00010976,-0.00000945,-0.00000474, -0.00000374,-0.00000481,-0.00000284,-0.00000075,0.00006718,-0.00000009 ,0.00003544,0.00066620,-0.00028511,-0.00211938,-0.00008565,0.00000374, 0.00021414,0.00000763,0.00020174,-0.00059211,-0.00000036,-0.00000011,- 0.00000492,0.00000187,-0.00000713,-0.00000743,-0.00025188,0.00006964,- 0.00007479,-0.00004028,0.00002968,0.00003262,-0.00002633,-0.00003901,- 0.00001090,-0.00004213,-0.00002054,-0.00000967,0.00000041,0.00000027,0 .00000116,0.00000568,0.00000522,-0.00000112,-0.00000592,-0.00000094,-0 .00000032,-0.00000036,0.00000151,-0.00000008,-0.00000255,0.00000169,-0 .00000254,0.00000025,0.00000048,0.00000006,0.00000217,-0.00000636,-0.0 0000096,0.00000034,0.00008711,0.00007619,-0.00003114,0.00002511,-0.000 00267,-0.00030492,-0.00019937,-0.00064742,-0.00014728,0.00015857,-0.00 041828,0.00000487,-0.00003157,0.00022200,0.00064074,0.00002168,0.00003 698,-0.00033529,-0.00011619,-0.00009273,-0.00010569,0.00000504,-0.0000 3609,-0.00155140,0.00031377,-0.00229944,0.00006991,0.00025954,0.000622 60,-0.00013708,0.00004906,-0.00028024,0.00038886,0.00003050,-0.0002535 8,-0.00223956,0.00423870,0.00590960,0.00298209,0.00069547,0.00528829,0 .05922652,-0.07750373,-0.07898365,-0.00044318,0.00051395,-0.00077602,- 0.00011363,0.00024149,0.00029174,0.00652729,-0.01129159,-0.00007128,-0 .06836597,0.08295366,0.07300088,0.00005252,0.00000444,0.00005461,-0.00 008603,0.00001322,-0.00003590,0.00020584,0.00002713,-0.00000340,-0.000 20785,0.00002192,-0.00003488,0.00005673,-0.00003222,0.00007634,-0.0003 3168,0.00024443,0.00030189,0.00003279,-0.00001888,-0.00003585,-0.00005 450,0.00005342,0.00012466,0.00004891,-0.00003822,-0.00006539,-0.000125 99,-0.00000021,0.00009898,-0.00001630,-0.00000620,-0.00000740,-0.00001 299,-0.00000628,-0.00000211,0.00011191,0.00001916,0.00004568,-0.000036 62,-0.00007687,-0.00035221,-0.00000490,0.00000221,0.00003520,0.0000171 4,-0.00005425,0.00005038,0.00001594,0.00002759,0.00003046,-0.00000131, -0.00000799,-0.00000006,-0.00002472,0.00002310,0.00000790,-0.00001424, 0.00001631,0.00002622,0.00000396,-0.00001382,0.00000197,-0.00001719,0. 00001386,0.00000394,-0.00000199,0.00000117,0.00000293,0.00000835,0.000 00609,-0.00000236,-0.00001006,-0.00000370,0.00000082,-0.00000157,0.000 00389,0.00000010,-0.00000482,0.00000431,-0.00000583,0.00000462,-0.0000 0174,0.00000265,0.00000504,0.00000463,-0.00000006,0.00000279,0.0000151 3,0.00001903,-0.00000716,-0.00000063,-0.00000295,-0.00001198,0.0000016 3,0.00000495,-0.00001564,0.00001102,-0.00010338,-0.00000393,0.00002630 ,0.00004022,-0.00041834,-0.00088380,0.00087053,-0.00011939,0.00065758, -0.00020919,0.00008591,-0.00003195,0.00004949,-0.00032303,0.00073038,- 0.00058669,0.00042086,-0.00049808,-0.00053902,-0.00031272,0.00085907,- 0.00021027,-0.00010443,-0.00016248,-0.00005347,-0.00110597,0.00680012, -0.00232192,-0.00876875,-0.03178064,0.00654981,-0.02707391,0.01789554, 0.02048863,-0.14635873,-0.10675299,0.03371655,-0.00254259,-0.00057018, 0.00538167,-0.17182848,0.11149723,0.06957054,-0.00161056,-0.00214814,0 .00532978,0.61147741,0.00000002,-0.00001903,-0.00000850,0.00000375,0.0 0000710,0.00000605,-0.00000312,-0.00014516,0.00000366,0.00008117,0.000 00076,0.00002353,0.00001411,0.00003625,0.00007015,-0.00018573,0.000049 74,0.00012319,-0.00003310,0.00001223,-0.00000252,0.00002775,-0.0000491 1,-0.00000154,-0.00000957,0.00000046,0.00001149,0.00000682,0.00002074, -0.00001570,0.00000279,0.00000150,0.00000291,0.00000345,0.00000377,0.0 0000178,-0.00001397,-0.00001959,-0.00002056,-0.00007984,0.00005446,-0. 00005753,0.00002615,-0.00000615,0.00001283,0.00009320,-0.00001596,-0.0 0010883,-0.00000812,-0.00000330,-0.00000230,0.00000634,0.00000432,0.00 000092,-0.00000854,-0.00001568,-0.00000604,0.00000384,-0.00000385,-0.0 0000216,-0.00000084,-0.00000149,-0.00000312,0.00000196,0.00000141,0.00 000046,0.,-0.00000016,-0.00000010,-0.00000089,-0.00000054,0.00000007,0 .00000180,0.00000111,-0.00000057,0.00000002,-0.00000008,-0.00000023,0. 00000090,-0.00000143,0.00000161,-0.00000063,-0.00000003,-0.00000031,0. 00000011,-0.00000052,-0.00000031,0.00000009,0.00000203,0.00000205,0.00 000390,-0.00000899,-0.00000219,0.00000420,-0.00002328,-0.00002952,-0.0 0000114,0.00004347,0.00022583,0.00000767,-0.00004637,-0.00002374,0.002 13525,-0.00129558,-0.00006433,-0.00105621,-0.00006466,-0.00026069,-0.0 0003874,0.00056850,-0.00013008,0.00058926,-0.00137945,-0.00037275,0.00 009997,0.00079304,-0.00016692,-0.00049397,0.00021762,0.00007197,0.0002 1987,0.00023095,0.00017316,0.00617834,-0.07709191,-0.01155599,-0.08033 874,0.02067772,0.04570803,0.06492124,0.05573572,-0.03147466,-0.0421425 3,-0.31598160,-0.00094275,0.00010178,0.00196664,-0.00009406,0.04758113 ,-0.25804291,-0.04503562,-0.00185307,0.00097270,0.00059068,0.03522923, 0.67211376,-0.00003141,-0.00000635,-0.00003397,0.00005305,-0.00000759, 0.00002146,-0.00012101,-0.00003600,0.00000653,0.00013716,-0.00001236,0 .00002208,-0.00002440,0.00005556,-0.00000370,0.00004375,-0.00009722,-0 .00025839,-0.00002289,0.00000633,0.00001960,0.00001832,-0.00003146,-0. 00007912,-0.00002866,0.00002632,0.00004331,0.00007486,0.00000337,-0.00 006536,0.00001016,0.00000380,0.00000490,0.00000820,0.00000437,0.000001 43,-0.00006878,-0.00001441,-0.00002987,0.00009068,0.00001183,0.0001794 5,-0.00000596,0.00000081,-0.00002841,-0.00000030,0.00000178,0.00004200 ,-0.00000916,-0.00001708,-0.00001952,0.00000197,0.00000557,0.00000046, 0.00000509,-0.00001468,-0.00000540,0.00000749,-0.00000885,-0.00001720, -0.00000261,0.00000715,-0.00000204,0.00000959,-0.00000877,-0.00000268, 0.00000121,-0.00000072,-0.00000179,-0.00000515,-0.00000368,0.00000147, 0.00000631,0.00000242,-0.00000062,0.00000095,-0.00000237,-0.00000006,0 .00000305,-0.00000280,0.00000374,-0.00000296,0.00000114,-0.00000167,-0 .00000264,-0.00000403,-0.00000037,-0.00000069,-0.00001136,-0.00001043, 0.00000187,0.00000377,0.00000294,-0.00001648,-0.00003885,-0.00000391,0 .00003525,0.00005669,0.00007716,-0.00002869,-0.00000146,0.00000178,0.0 0041013,0.00052300,-0.00058826,0.00006718,-0.00035684,0.00027941,-0.00 004593,0.00004008,-0.00008227,-0.00024509,-0.00043346,-0.00072036,-0.0 0028162,0.00038036,0.00031270,0.00016024,-0.00048939,0.00013119,0.0002 3556,0.00020282,-0.00000915,-0.00301258,-0.01027887,-0.00718073,0.0019 5347,0.01853710,0.00839200,0.02520586,-0.00586121,-0.00658815,0.039335 50,0.03385232,-0.08422384,0.00560108,-0.00006550,0.00455053,0.06383777 ,-0.08053446,-0.10904399,0.00498900,0.00068166,0.00522867,-0.25591595, 0.03319717,0.28493325,0.00001751,0.00000068,0.00001706,-0.00002826,0.0 0000478,-0.00001157,0.00006953,-0.00000210,0.00000632,-0.00006603,0.00 000864,-0.00001071,-0.00000292,-0.00002351,0.00000233,-0.00000645,0.00 004078,0.00004914,0.00002119,-0.00000961,-0.00000689,-0.00001478,0.000 03645,0.00003911,0.00001729,-0.00001592,-0.00002724,-0.00004733,0.0000 0408,0.00003061,-0.00000532,-0.00000212,-0.00000228,-0.00000416,-0.000 00186,-0.00000062,0.00003617,0.00000573,0.00001451,-0.00001768,-0.0000 3865,-0.00006013,-0.00000115,0.00000313,0.00000490,0.00000873,-0.00000 883,0.00000542,0.00000449,0.00000864,0.00000981,0.00000024,-0.00000229 ,0.00000032,0.00000020,0.00000728,0.00000380,-0.00000514,0.00000616,0. 00000752,0.00000283,-0.00000398,0.00000031,-0.00000588,0.00000540,0.00 000133,-0.00000063,0.00000038,0.00000095,0.00000279,0.00000210,-0.0000 0078,-0.00000332,-0.00000113,0.00000018,-0.00000049,0.00000128,0.00000 001,-0.00000162,0.00000134,-0.00000186,0.00000152,-0.00000056,0.000000 88,0.00000184,0.00000182,0.00000049,0.00000049,0.00000302,0.00000392,- 0.00000204,0.00000003,-0.00000066,-0.00000074,0.00000248,-0.00000117,- 0.00001382,-0.00000176,-0.00003040,0.00000111,0.00000746,0.00000800,0. 00002318,-0.00035284,0.00030710,-0.00008860,0.00008935,-0.00010233,-0. 00003260,0.00002093,-0.00000497,-0.00008816,0.00118541,0.00040873,0.00 014607,-0.00010962,-0.00018593,-0.00015539,0.00029577,-0.00006473,-0.0 0031315,-0.00010256,0.00014466,-0.00200668,-0.00212994,0.00485972,-0.0 0908843,0.02310842,0.00899861,-0.00065598,-0.00065485,-0.00028323,-0.1 2809405,0.11233855,0.05965872,-0.00025274,-0.00010241,-0.00224955,0.00 148015,-0.00285043,0.00303660,-0.00018338,0.00013168,-0.00048643,0.009 58655,-0.01094877,-0.00418310,0.12997504,-0.00000794,-0.00000088,-0.00 000814,0.00001359,-0.00000194,0.00000556,-0.00003196,-0.00000012,0.000 00149,0.00003138,-0.00000316,0.00000462,-0.00001054,0.00000747,-0.0000 1097,0.00003976,-0.00002991,-0.00004679,-0.00000557,0.00000294,0.00000 493,0.00001103,-0.00000593,-0.00001825,-0.00000728,0.00000501,0.000009 57,0.00001842,0.00000082,-0.00001510,0.00000254,0.00000095,0.00000112, 0.00000192,0.00000089,0.00000032,-0.00001760,-0.00000268,-0.00000691,0 .00000035,0.00001104,0.00004918,0.00000177,-0.00000062,-0.00000506,-0. 00000428,0.00000670,-0.00000956,-0.00000212,-0.00000414,-0.00000480,0. 00000030,0.00000127,0.00000007,0.00000316,-0.00000319,-0.00000078,0.00 000223,-0.00000257,-0.00000397,-0.00000046,0.00000203,-0.00000042,0.00 000276,-0.00000199,-0.00000061,0.00000029,-0.00000019,-0.00000046,-0.0 0000130,-0.00000095,0.00000036,0.00000158,0.00000058,-0.00000010,0.000 00022,-0.00000061,-0.00000002,0.00000078,-0.00000061,0.00000090,-0.000 00073,0.00000029,-0.00000044,-0.00000096,-0.00000020,-0.00000008,-0.00 000030,-0.00000240,-0.00000286,0.00000127,-0.00000038,0.00000044,0.000 00380,0.00000643,0.00000588,-0.00000047,-0.00000711,0.00001551,0.00000 294,-0.00000492,-0.00000787,-0.00001312,0.00019539,-0.00014111,0.00010 758,-0.00003126,0.00004138,-0.00001686,-0.00001304,-0.00001833,-0.0003 0342,0.00011034,0.00015928,-0.00007349,0.00004739,0.00008861,0.0000747 3,-0.00014245,0.00003271,0.00002400,-0.00002079,0.00003789,-0.00176070 ,0.00144170,0.00032015,-0.00484245,0.00718146,0.00301412,-0.00075418,- 0.00017946,0.00046747,0.11233496,-0.23351137,-0.07933069,0.00053459,0. 00066214,0.00016509,-0.00341357,-0.00387457,0.00081251,0.00012032,0.00 004712,0.00003556,0.01716345,-0.01644826,-0.01124467,-0.12002135,0.244 59970,-0.00001242,-0.00000145,-0.00001160,0.00001955,-0.00000322,0.000 00758,-0.00004743,-0.00001084,0.00000081,0.00005126,-0.00000569,0.0000 0739,0.00000527,0.00001122,0.00000002,0.00001231,-0.00002779,-0.000020 11,-0.00000991,0.00000318,0.00000645,0.00000650,-0.00001579,-0.0000214 5,-0.00001054,0.00001051,0.00001834,0.00002956,-0.00000097,-0.00002350 ,0.00000385,0.00000150,0.00000177,0.00000292,0.00000145,0.00000048,-0. 00002516,-0.00000464,-0.00001087,-0.00000073,0.00002200,0.00003907,0.0 0000221,-0.00000253,-0.00000191,-0.00000565,0.00002498,-0.00001839,-0. 00000349,-0.00000586,-0.00000697,0.00000021,0.00000185,-0.00000012,-0. 00000034,-0.00000551,-0.00000395,0.00000288,-0.00000357,-0.00000529,-0 .00000151,0.00000261,-0.00000061,0.00000362,-0.00000358,-0.00000097,0. 00000045,-0.00000030,-0.00000067,-0.00000190,-0.00000135,0.00000056,0. 00000233,0.00000087,-0.00000020,0.00000036,-0.00000089,-0.00000004,0.0 0000111,-0.00000096,0.00000135,-0.00000098,0.00000040,-0.00000058,-0.0 0000112,-0.00000074,-0.00000004,-0.00000031,-0.00000156,-0.00000232,0. 00000142,-0.00000053,0.00000058,0.00000010,0.00000320,0.00000350,0.000 00173,-0.00002555,0.00000435,0.00000332,-0.00001064,-0.00001001,0.0002 2988,0.00008560,-0.00012880,0.00001775,-0.00008806,-0.00005533,-0.0000 6353,0.00001252,0.00003298,-0.00015599,-0.00072668,0.00007838,-0.00007 368,0.00011947,0.00012457,0.00007490,-0.00017683,0.00003965,0.00008151 ,0.00002760,-0.00003743,0.00529352,0.00066329,0.00458307,0.00623578,-0 .01219217,-0.00090027,-0.00021874,0.00062296,-0.00094163,0.05987255,-0 .07891739,-0.07851870,-0.00221761,0.00038626,-0.00303409,0.00278895,0. 00047335,0.00612308,-0.00046017,0.00001643,-0.00083246,-0.00158055,0.0 0368249,0.00501553,-0.06773714,0.08570941,0.07151789,0.00001761,0.0000 0128,0.00001658,-0.00002883,0.00000497,-0.00001152,0.00006667,0.000000 34,-0.00000159,-0.00006928,0.00000810,-0.00000892,0.00000364,-0.000022 41,-0.00000050,-0.00002695,0.00003134,0.00009227,0.00001745,-0.0000048 0,-0.00000801,-0.00000814,0.00002118,0.00003346,0.00001452,-0.00001527 ,-0.00002711,-0.00004252,0.00000140,0.00003530,-0.00000554,-0.00000199 ,-0.00000254,-0.00000416,-0.00000189,-0.00000059,0.00003624,0.00000513 ,0.00001504,-0.00001392,-0.00002454,-0.00006898,-0.00000138,0.00000211 ,0.00000535,0.00000313,-0.00000501,0.00000035,0.00000440,0.00000893,0. 00001052,-0.00000018,-0.00000254,0.00000020,-0.00000148,0.00000645,0.0 0000393,-0.00000356,0.00000546,0.00000745,0.00000236,-0.00000343,0.000 00101,-0.00000516,0.00000536,0.00000190,-0.00000068,0.00000042,0.00000 098,0.00000266,0.00000197,-0.00000082,-0.00000337,-0.00000121,0.000000 30,-0.00000056,0.00000132,0.00000001,-0.00000157,0.00000139,-0.0000018 7,0.00000159,-0.00000060,0.00000081,0.00000274,0.00000126,0.00000122,0 .00000067,0.00000413,0.00000389,-0.00000160,0.00000035,-0.00000037,0.0 0000305,-0.00000141,-0.00000660,-0.00000398,0.00000207,-0.00003874,0.0 0000253,0.00000700,0.00000705,0.00010612,-0.00042979,0.00026572,-0.000 43253,0.00009033,0.00017631,0.00002113,-0.00001244,-0.00002332,0.00011 515,-0.00114509,-0.00025256,0.00015199,-0.00007631,-0.00020564,-0.0002 0042,0.00031845,-0.00005351,-0.00002068,0.00001533,-0.00000137,-0.0022 7398,-0.00019327,0.00579852,-0.00103246,0.00059841,0.00012548,-0.00490 088,-0.02647193,0.00241774,0.00062306,0.00264181,0.00397457,-0.0001831 5,-0.00006061,-0.00051476,-0.09075398,-0.09356190,0.01963207,-0.000119 66,0.00055975,-0.00241085,0.00960478,0.01622403,-0.00172887,0.00031370 ,0.00079057,-0.00003769,0.08951247,0.00001442,0.00000134,0.00001525,-0 .00002477,0.00000400,-0.00001026,0.00005784,0.00000380,-0.00000127,-0. 00005981,0.00000695,-0.00000981,0.00002301,-0.00001128,0.00002515,-0.0 0009224,0.00005531,0.00008921,0.00000996,-0.00000769,-0.00000978,-0.00 002258,0.00001564,0.00003682,0.00001497,-0.00000990,-0.00001714,-0.000 03555,0.00000037,0.00002549,-0.00000468,-0.00000179,-0.00000211,-0.000 00372,-0.00000175,-0.00000057,0.00003201,0.00000506,0.00001316,-0.0000 0544,-0.00002533,-0.00009850,-0.00000411,0.00000078,0.00001045,0.00000 941,-0.00001589,0.00002595,0.00000390,0.00000720,0.00000847,-0.0000002 4,-0.00000230,-0.00000015,-0.00000802,0.00000721,0.00000230,-0.0000046 5,0.00000516,0.00000748,0.00000099,-0.00000417,0.00000047,-0.00000539, 0.00000377,0.00000093,-0.00000056,0.00000035,0.00000086,0.00000239,0.0 0000178,-0.00000071,-0.00000289,-0.00000107,0.00000021,-0.00000046,0.0 0000113,0.00000005,-0.00000140,0.00000120,-0.00000167,0.00000130,-0.00 000048,0.00000070,0.00000148,0.00000176,0.00000113,0.00000058,0.000004 79,0.00000573,-0.00000241,0.00000102,-0.00000093,-0.00001387,-0.000012 14,0.00000332,-0.00000115,0.00001585,-0.00003317,-0.00000710,0.0000099 0,0.00001668,-0.00007067,-0.00025101,0.00020936,-0.00013370,0.00004328 ,0.00001778,0.00001602,-0.00000021,0.00000871,0.00030654,-0.00000637,- 0.00021173,0.00011499,-0.00010791,-0.00013403,-0.00010720,0.00021990,- 0.00005385,-0.00006949,0.00000031,0.00000579,-0.00050116,0.00195582,-0 .00025892,0.00059179,0.00037708,-0.00021825,0.00107193,-0.00007282,-0. 00089971,0.00314947,-0.00193716,-0.00260204,-0.00006018,-0.00009223,0. 00012897,-0.09366456,-0.30191343,0.02690233,0.00005123,0.00051857,0.00 047317,-0.01145244,-0.01675555,0.00441798,-0.00052195,-0.00102267,0.00 017747,0.10112269,0.31819194,-0.00000542,0.00000033,-0.00000542,0.0000 0984,-0.00000179,0.00000427,-0.00002376,0.00000331,0.00000095,0.000022 10,-0.00000363,0.00000336,-0.00000698,0.00000114,-0.00001713,0.0000483 0,-0.00002694,0.00000615,-0.00000644,0.00000323,0.00000502,0.00000640, -0.00001241,-0.00001401,-0.00000682,0.00000445,0.00000784,0.00001489,- 0.00000101,-0.00001068,0.00000191,0.00000079,0.00000071,0.00000129,0.0 0000064,0.00000026,-0.00001300,-0.00000142,-0.00000469,-0.00001648,0.0 0002080,0.00004043,0.00000302,-0.00000028,0.00000046,-0.00001602,0.000 03057,-0.00001735,-0.00000162,-0.00000314,-0.00000303,-0.00000016,0.00 000083,-0.00000023,0.00000269,-0.00000107,0.00000046,0.00000215,-0.000 00239,-0.00000266,-0.00000076,0.00000169,-0.00000006,0.00000230,-0.000 00174,-0.00000048,0.00000025,-0.00000018,-0.00000035,-0.00000090,-0.00 000066,0.00000029,0.00000120,0.00000034,-0.00000007,0.00000022,-0.0000 0046,-0.00000003,0.00000054,-0.00000045,0.00000064,-0.00000044,0.00000 021,-0.00000027,-0.00000046,-0.00000206,-0.00000133,-0.00000037,-0.000 00084,-0.00000175,0.00000095,-0.00000118,0.00000010,0.00000465,0.00000 468,0.00000720,0.00000207,-0.00002955,0.00000138,0.00000904,-0.0000112 0,-0.00001228,-0.00013846,0.00016041,-0.00014175,0.00018454,0.00009422 ,-0.00021775,-0.00000154,0.00000087,-0.00002246,0.00018137,0.00044965, 0.00023652,-0.00004583,0.00002697,0.00006965,0.00007039,-0.00012174,0. 00002278,0.00002797,-0.00000341,-0.00001762,0.00530967,-0.00051892,0.0 0494349,0.00002955,-0.00018997,-0.00096065,0.00499339,0.01454734,0.002 38950,0.00425453,-0.00220837,0.00475111,-0.00051194,0.00011588,-0.0008 0158,0.01943104,0.02711769,-0.04706733,-0.00231201,0.00010159,-0.00328 649,-0.00430649,-0.01137788,0.00496756,-0.00018098,-0.00055310,0.00013 832,-0.02508054,-0.02834577,0.03792773,0.00001218,0.00000157,0.0000138 8,-0.00002241,0.00000283,-0.00000970,0.00005521,-0.00000028,-0.0000032 6,-0.00005344,0.00000557,-0.00000840,0.00004322,-0.00000723,0.00003150 ,-0.00012035,0.00006687,0.00011272,0.00000639,-0.00000894,-0.00000954, -0.00002665,0.00000728,0.00003656,0.00001384,-0.00000601,-0.00001263,- 0.00003245,-0.00000201,0.00002256,-0.00000432,-0.00000164,-0.00000199, -0.00000329,-0.00000154,-0.00000056,0.00002967,0.00000448,0.00001245,0 .00000227,-0.00001851,-0.00011592,-0.00000485,0.00000025,0.00001284,0. 00000842,-0.00001017,0.00002830,0.00000295,0.00000660,0.00000732,-0.00 000071,-0.00000230,-0.00000028,-0.00001030,0.00000785,-0.00000122,-0.0 0000444,0.00000480,0.00000718,0.00000046,-0.00000412,0.00000058,-0.000 00532,0.00000289,0.00000081,-0.00000046,0.00000030,0.00000077,0.000002 18,0.00000165,-0.00000061,-0.00000268,-0.00000098,0.00000018,-0.000000 38,0.00000101,0.00000003,-0.00000131,0.00000106,-0.00000150,0.00000119 ,-0.00000043,0.00000067,0.00000181,0.00000001,-0.00000012,0.00000078,0 .00000570,0.00000637,-0.00000273,0.00000123,-0.00000075,-0.00000980,-0 .00001602,-0.00001197,-0.00000117,0.00002071,-0.00002951,-0.00000760,0 .00001118,0.00001848,-0.00003208,-0.00025783,0.00022327,-0.00018268,0. 00009353,-0.00001138,0.00002164,-0.00000832,0.00001517,-0.00019295,0.0 0006366,-0.00051263,0.00012870,-0.00007967,-0.00012428,-0.00011910,0.0 0021095,-0.00006311,0.00002518,-0.00002334,-0.00000073,0.00029558,0.00 034405,-0.00060587,0.00262168,-0.00243886,0.00257266,0.00164188,0.0027 4253,0.00342698,-0.00519479,0.00168267,0.00519165,-0.00041145,0.000063 71,0.00025806,-0.00882202,-0.00550621,0.00641842,-0.00045883,-0.000388 88,0.00022356,-0.27003279,-0.03672248,0.12335480,-0.00046306,-0.000017 64,-0.00213089,-0.00036271,0.00035003,-0.00202131,0.28169663,0.0000022 9,-0.00000032,-0.00000053,-0.00000029,0.00000058,0.00000090,0.00000209 ,0.00000011,0.00000310,0.00000050,-0.00000065,0.00000253,-0.00005333,- 0.00001045,-0.00002889,0.00013016,-0.00005023,-0.00008835,0.00000352,0 .00000729,0.00000331,0.00002034,0.00000848,-0.00001400,-0.00000261,-0. 00000513,-0.00000820,-0.00000256,0.00000114,0.00000693,0.00000003,0.00 000005,0.00000005,0.00000010,0.00000015,0.,-0.00000028,-0.00000036,-0. 00000076,-0.00000230,-0.00000399,0.00007877,0.00000161,0.00000189,-0.0 0001031,-0.00000390,0.00000290,-0.00001150,0.00000033,0.00000071,0.000 00069,-0.00000009,0.00000027,0.00000037,0.00001208,-0.00000259,0.00000 243,0.00000114,-0.00000128,-0.00000033,0.00000117,0.00000139,0.0000004 8,0.00000120,0.00000108,0.00000047,-0.00000005,0.00000002,0.00000001,- 0.00000004,-0.00000008,-0.00000001,0.00000003,0.,0.00000002,-0.0000000 1,0.00000003,0.,0.00000001,-0.00000004,0.00000002,0.00000013,-0.000000 08,0.00000011,-0.00000055,0.00000048,0.00000025,-0.00000047,-0.0000037 7,-0.00000392,0.00000108,-0.00000072,0.00000026,0.00000672,0.00000971, 0.00000687,-0.00000304,-0.00001003,0.00001221,0.00000420,-0.00000350,- 0.00000960,0.00008228,-0.00007166,0.00007442,-0.00002194,-0.00002113,- 0.00005200,0.00002624,0.00002599,0.00002199,0.00008447,0.00021260,0.00 011813,0.00000766,0.00000909,-0.00006662,-0.00005298,0.00006892,-0.000 00175,-0.00004818,-0.00001074,0.00003015,0.00013985,-0.00128029,-0.000 16098,-0.00183019,-0.00495316,-0.00019212,0.00224722,-0.00359582,-0.00 232499,-0.02626374,0.00099821,0.01407307,-0.00126437,-0.00015820,0.000 69309,0.02225076,0.00818737,-0.01184246,0.00090921,0.00038960,-0.00049 168,-0.03660689,-0.06595396,0.01750612,0.00068185,0.00096343,0.0001273 0,-0.00034509,0.00084744,0.00068265,0.03986640,0.06438416,-0.00000386, -0.00000061,-0.00000579,0.00000904,-0.00000141,0.00000412,-0.00001516, -0.00000464,0.00000133,0.00002494,-0.00000374,0.00000596,-0.00003300,0 .00000151,-0.00001699,0.00008654,-0.00005264,-0.00007011,-0.00000706,0 .00000706,0.00000495,0.00002167,-0.00000556,-0.00002303,-0.00000732,0. 00000223,0.00000306,0.00001151,-0.00000150,-0.00000409,0.00000182,0.00 000078,0.00000084,0.00000147,0.00000075,0.00000021,-0.00001196,-0.0000 0239,-0.00000558,0.00000277,0.00000955,0.00007592,0.00000059,-0.000000 16,-0.00000880,-0.00000675,0.00001514,-0.00000954,-0.00000194,-0.00000 190,-0.00000292,-0.00000021,0.00000089,0.00000029,0.00000926,-0.000003 46,-0.00000279,0.00000238,-0.00000313,-0.00000224,0.00000019,0.0000020 9,0.00000031,0.00000262,-0.00000091,-0.00000003,0.00000018,-0.00000015 ,-0.00000031,-0.00000092,-0.00000070,0.00000026,0.00000111,0.00000042, -0.00000006,0.00000016,-0.00000042,-0.00000005,0.00000054,-0.00000046, 0.00000066,-0.00000033,0.00000013,-0.00000017,-0.00000115,-0.00000040, 0.00000009,-0.00000044,-0.00000358,-0.00000418,0.00000148,-0.00000058, 0.00000050,0.00000548,0.00000830,0.00000763,-0.00000494,-0.00001249,0. 00001800,0.00000432,-0.00000564,-0.00000984,0.00010267,0.00000109,0.00 007287,-0.00010617,0.00007851,0.00005845,-0.00000094,-0.00002944,-0.00 000343,-0.00071393,-0.00005671,-0.00074661,-0.00000441,0.00002660,-0.0 0001839,-0.00001258,0.00002087,-0.00001271,0.00013170,-0.00006853,-0.0 0000307,-0.00050468,-0.00000752,-0.00065467,0.00257274,-0.00002266,0.0 0630179,0.00334655,-0.00273268,0.00523247,0.00246397,-0.00097945,0.002 50779,0.00015592,-0.00000347,-0.00002952,0.00929236,0.00347651,-0.0008 7698,0.00033641,0.00027054,-0.00023412,0.12327631,0.01750432,-0.105138 72,-0.00205307,0.00047419,-0.00315180,-0.00210102,0.00025511,-0.002922 31,-0.13633406,-0.01815174,0.09969580,-0.00045132,-0.00041855,-0.00018 648,0.00045748,0.00006942,0.00014881,-0.00143729,-0.00010998,0.0005633 1,0.00103791,0.00017543,-0.00014410,0.00075805,0.00029169,0.00006526,- 0.00046082,-0.00013697,-0.00073707,-0.00006032,-0.00035773,0.00012729, -0.00010206,0.00003544,-0.00031275,-0.00013395,-0.00014733,0.00025369, -0.00161474,0.00391827,-0.00150988,0.00010253,0.00001516,0.00005325,0. 00006314,0.00002731,0.00002075,-0.00054015,-0.00010950,-0.00025692,0.0 0017681,0.00003532,0.00071981,0.00000787,-0.00000484,-0.00008362,-0.00 000132,-0.00002015,-0.00006870,-0.00007580,-0.00024310,-0.00020175,-0. 00027494,0.00050656,-0.00046304,-0.00008341,-0.00006186,-0.00007613,0. 00005861,-0.00001312,-0.00019016,0.00012825,-0.00010321,-0.00022528,0. 00002009,-0.00009646,-0.00004881,0.00001365,-0.00000763,-0.00001474,-0 .00003042,-0.00003360,0.00002149,0.00005167,0.00002517,-0.00000836,0.0 0000624,-0.00002189,0.00000095,0.00002457,-0.00001971,0.00002892,-0.00 004107,0.00001730,-0.00002805,-0.00001822,-0.00000825,-0.00000209,-0.0 0000279,-0.00003469,-0.00004146,0.00000912,0.00002831,0.00002378,-0.00 000650,-0.00000966,0.00000403,0.00003085,0.00002088,0.00006149,-0.0000 3020,0.00001446,-0.00002908,-0.00785060,0.01000578,-0.01251475,-0.1579 3590,-0.04483521,0.07932329,0.00329157,-0.00634089,0.00278690,-0.01491 012,-0.02757240,0.01558713,-0.00592849,0.00150812,0.00643062,0.0083545 4,-0.01016715,0.00342888,-0.00133959,0.00248125,-0.00094937,0.00382782 ,-0.00309620,-0.00034714,0.00083348,0.00027552,0.00004303,-0.00153934, -0.00064069,0.00035755,-0.00041618,0.00000653,0.00000740,0.00001627,0. 00014847,0.00007965,0.00043835,-0.00042818,-0.00056231,0.00022565,0.00 014298,0.00010940,-0.00002562,0.00047354,0.00005804,-0.00000467,-0.000 00427,0.00001182,-0.00006064,-0.00002058,0.00005707,0.00001134,0.00002 377,0.00004810,0.47261330,0.00012620,0.00024125,-0.00015203,0.00026934 ,-0.00020210,0.00008662,-0.00003846,-0.00081514,0.00057899,0.00036386, 0.00004124,-0.00005035,0.00026294,0.00006692,0.00010734,-0.00014113,-0 .00006861,-0.00031295,-0.00012579,-0.00012028,-0.00005001,0.00001810,- 0.00003197,-0.00001077,-0.00031786,-0.00005333,0.00023995,0.00347477,- 0.00412318,0.00032152,0.00002530,0.00000280,0.00001486,0.00002030,-0.0 0000553,-0.00000443,-0.00017855,0.00003279,0.00000603,0.00010165,-0.00 004510,0.00028902,-0.00001710,0.00000663,-0.00003915,0.00004809,0.0000 1241,-0.00001360,-0.00010105,-0.00009402,-0.00002711,0.00013469,-0.000 13229,0.00026873,-0.00003035,-0.00003881,-0.00004659,0.00003835,0.0000 1052,-0.00006235,-0.00011965,0.00017153,-0.00022059,0.00004469,0.00015 646,-0.00008822,0.00000851,-0.00000470,-0.00000795,-0.00002004,-0.0000 0737,0.00000709,0.00001789,0.00000776,-0.00000348,0.00000479,-0.000012 15,0.00000358,0.00000735,-0.00000392,0.00000666,-0.00001609,0.00000556 ,-0.00000966,-0.00000366,-0.00000571,-0.00000175,-0.00000156,-0.000015 29,-0.00001684,0.00000442,0.00000985,0.00000948,0.00000536,0.00002524, 0.00001541,-0.00002104,0.00002412,-0.00001001,-0.00001131,0.00001613,- 0.00000876,-0.00587813,0.00274756,-0.00378681,-0.06156286,-0.10017893, 0.03014872,0.00930768,0.00720047,-0.00897486,-0.02183369,-0.01237329,0 .01624642,-0.00217617,0.00016475,0.00220829,0.00380208,-0.00363885,0.0 0110340,0.00177532,-0.00145635,0.00188176,-0.00110002,0.00097736,-0.00 512592,-0.00010849,-0.00036531,0.00041162,-0.00053274,-0.00004223,0.00 013270,0.00011700,0.00029477,0.00018934,-0.00020409,0.00029594,0.00000 053,0.00017518,-0.00002397,0.00032466,-0.00002477,0.00009150,-0.000108 56,-0.00011630,-0.00007547,-0.00000985,-0.00005730,0.00000506,0.000017 92,-0.00004933,-0.00002222,0.00003021,-0.00002227,0.00002015,-0.000010 67,0.24140623,0.38142216,-0.00000549,0.00025693,0.00010200,-0.00010898 ,-0.00022484,-0.00005898,0.00068078,0.00061172,-0.00019457,-0.00072821 ,-0.00008967,-0.00007172,-0.00046809,-0.00014056,-0.00002714,0.0003258 5,0.00015244,0.00040211,-0.00015392,0.00001988,-0.00024955,0.00024075, -0.00010812,0.00022985,-0.00006071,0.00003190,0.00031903,0.00008677,-0 .00056368,0.00066089,-0.00005170,-0.00002596,-0.00005109,-0.00002492,- 0.00002424,-0.00002412,0.00030350,0.00015322,0.00025454,-0.00017183,-0 .00004086,-0.00045211,0.00001354,0.00000287,0.00005715,-0.00002942,0.0 0005807,0.00006066,0.00010861,0.00003710,0.00008671,-0.00050922,0.0001 5725,-0.00029921,0.00005802,0.00006899,0.00004305,-0.00002051,0.000013 53,0.00012951,0.00006923,0.00009389,-0.00037047,-0.00000838,0.00011153 ,-0.00015369,0.00000293,0.00000160,0.00000363,0.00001454,0.00000673,-0 .00000192,-0.00003031,-0.00001747,0.00000638,0.00000060,0.00000601,-0. 00000027,-0.00001520,0.00001195,-0.00001537,0.00002327,-0.00000723,0.0 0001504,0.00001053,0.00000948,0.00000296,0.00000281,0.00002391,0.00002 802,-0.00000468,-0.00002303,-0.00001514,0.00001018,-0.00001859,-0.0000 1105,0.00001201,-0.00003281,-0.00000940,0.00002290,-0.00001279,0.00001 537,0.00718963,-0.00418985,0.00661802,0.07283159,0.01109609,-0.1634968 7,0.01888802,0.01163249,-0.01392226,-0.00482137,0.01225913,0.00984758, 0.00367014,-0.00053161,-0.00332303,-0.00554166,0.00537855,-0.00207537, -0.00077353,0.00159295,-0.00182860,-0.00077251,-0.00544462,0.00215778, 0.00047168,0.00002035,-0.00040112,-0.00099105,0.00028098,0.00080340,-0 .00026239,-0.00021767,0.00018835,-0.00011638,0.00004697,-0.00021630,0. 00001252,-0.00045286,-0.00011021,-0.00007491,-0.00007055,0.00002609,0. 00009989,0.00025460,-0.00004055,0.00002175,-0.00000685,0.00002609,-0.0 0009622,-0.00001385,0.00002409,-0.00001719,0.00000831,-0.00002587,-0.0 6307536,0.08883816,0.66193999,0.00012250,0.00027170,0.00005046,-0.0003 0195,0.00010081,-0.00009149,0.00049176,-0.00025486,0.00036300,-0.00048 823,0.00017301,-0.00008191,-0.00026187,-0.00013080,-0.00012296,0.00016 336,0.00005655,0.00028871,0.00001445,0.00014961,0.00004448,-0.00005344 ,-0.00013658,0.00011610,0.00026109,-0.00022328,-0.00096263,-0.00148880 ,0.00138357,0.00013379,-0.00005316,-0.00001001,-0.00000936,-0.00003277 ,-0.00001141,-0.00000459,0.00026909,0.00001485,0.00005982,0.00000494,0 .00002156,-0.00028069,-0.00001020,-0.00000835,0.00003677,-0.00000711,0 .00000736,0.00003786,0.00002945,0.00003990,0.00006338,-0.00028194,0.00 054326,-0.00039984,0.00002699,0.00003449,0.00004415,0.00000375,0.00000 661,0.00006696,-0.00002734,-0.00007348,0.00042954,-0.00004821,-0.00002 092,0.00024316,-0.00001001,0.00000689,0.00000854,0.00004179,0.00002791 ,-0.00002167,-0.00002497,-0.00000725,0.00000175,-0.00000507,0.00001375 ,-0.00000119,-0.00001377,0.00000945,-0.00001365,0.00001450,-0.00000620 ,0.00000982,0.00000534,-0.00000302,-0.00000087,0.00000081,0.00001280,0 .00001391,-0.00000130,-0.00001035,-0.00000802,-0.00000023,-0.00000207, -0.00000431,0.00000368,0.00000301,-0.00000862,0.00001210,-0.00000631,0 .00000800,0.00294564,-0.00238208,0.00314702,-0.02921114,-0.02970832,-0 .00009700,-0.00003702,0.00062430,-0.00221949,0.00029114,0.00488431,0.0 0082751,0.00159585,-0.00064585,-0.00170278,-0.00242605,0.00296681,-0.0 0092364,-0.00029511,0.00030306,-0.00036281,-0.00019222,-0.00127202,0.0 0068592,0.00011093,-0.00002711,-0.00014628,-0.00011089,0.00018411,0.00 011434,-0.00001223,-0.00005021,-0.00000110,-0.00001655,-0.00000851,-0. 00000780,-0.00008065,-0.00005457,0.00004294,-0.00004885,-0.00003370,0. 00000387,0.00003033,-0.00001762,-0.00001582,0.00000690,0.00000139,0.00 000236,-0.00001840,-0.00000243,0.00000433,-0.00000342,-0.00000107,-0.0 0000598,-0.17838385,-0.09942462,-0.02485022,0.48144366,0.00043394,-0.0 0036007,0.00027520,-0.00011629,-0.00011883,-0.00003480,0.00065636,0.00 012040,0.00001586,-0.00053158,0.00001159,-0.00005585,-0.00026479,-0.00 017971,-0.00011847,0.00018347,0.00009819,0.00033938,0.00012888,0.00011 459,0.00004481,-0.00002246,-0.00002037,0.00014471,0.00033845,-0.000320 44,-0.00082288,-0.00092599,0.00004613,-0.00031388,-0.00003935,-0.00000 789,-0.00004039,-0.00002642,-0.00002096,-0.00002392,0.00021401,0.00007 089,0.00014880,-0.00004873,-0.00000768,-0.00032069,-0.00000061,-0.0000 0311,0.00003914,-0.00000237,-0.00000053,0.00003540,0.00001320,0.000169 10,0.00009365,0.00048908,-0.00077524,0.00065397,0.00003229,0.00004036, 0.00002985,-0.00003313,0.00000030,0.00008109,0.00000019,-0.00017811,0. 00041618,-0.00004215,-0.00009980,0.00013552,-0.00000255,0.00000135,0.0 0000483,-0.00001610,0.00004709,0.00000459,-0.00002545,-0.00000882,0.00 000378,-0.00000067,0.00000231,0.00000322,-0.00001264,0.00001023,-0.000 01247,0.00001553,-0.00000933,0.00001222,0.00000613,0.00000242,0.000000 77,0.00000150,0.00001619,0.00001790,-0.00000332,-0.00000950,-0.0000093 3,0.00000087,-0.00000214,-0.00000359,-0.00001096,0.00000184,-0.0000049 2,0.00001440,-0.00000309,0.00001453,0.00325378,-0.00338551,0.00360244, -0.02253841,-0.01820440,0.00299864,0.00105405,-0.00000780,-0.00042468, -0.00158298,0.00743408,-0.00142477,0.00177818,-0.00025428,-0.00249842, -0.00305842,0.00366777,-0.00080163,-0.00014707,0.00026588,-0.00026886, -0.00030621,-0.00108237,0.00062237,0.00004850,-0.00004974,-0.00015617, -0.00000086,0.00019567,0.00018062,-0.00000445,-0.00005583,0.00002170,0 .00000304,-0.00001096,-0.00003491,-0.00006096,-0.00006855,0.00002180,- 0.00006111,-0.00005117,-0.00001032,0.00004323,-0.00001195,-0.00002608, 0.00001380,-0.00000168,0.00000092,-0.00001034,0.00000594,-0.00000243,- 0.00000041,-0.00000122,-0.00001068,-0.10800625,-0.16971858,-0.04916431 ,0.24731256,0.36589135,-0.00007438,0.00041744,-0.00011905,-0.00027113, 0.00008012,-0.00015913,0.00056430,-0.00020076,0.00016019,-0.00057825,0 .00009395,-0.00003944,-0.00024220,-0.00016971,0.00002078,0.00012323,0. 00015366,0.00029987,0.00001817,0.00008490,-0.00008451,0.00002259,-0.00 007460,0.00023059,0.00005128,-0.00015550,-0.00046819,-0.00031849,0.000 33221,0.00047656,-0.00004831,-0.00001776,-0.00002139,-0.00003004,-0.00 001325,-0.00000224,0.00032563,0.00004810,0.00012464,-0.00002891,-0.000 08769,-0.00035304,-0.00001122,0.00000281,0.00003940,0.00003030,-0.0000 2771,0.00004714,0.00008568,0.00006308,0.00002222,-0.00044149,0.0006790 2,-0.00017621,0.00002952,0.00002431,0.00003049,-0.00000507,0.00002182, 0.00007415,-0.00001751,0.00007661,0.00005435,-0.00003007,0.00005212,0. 00006262,-0.00000731,0.00000641,0.00000819,0.00002910,0.00000372,-0.00 001013,-0.00002786,-0.00001156,0.00000167,-0.00000412,0.00001376,-0.00 000192,-0.00001292,0.00001055,-0.00001520,0.00001412,-0.00000218,0.000 00664,0.00000840,0.00000237,0.00000084,0.00000200,0.00001699,0.0000204 8,-0.00000601,-0.00000907,-0.00000811,0.00000192,0.00000655,-0.0000021 1,-0.00003684,0.00002345,-0.00005264,0.00001091,0.00002151,0.00003028, 0.00257765,-0.00317409,0.00310769,0.01221420,0.01252364,0.01170929,0.0 0083484,0.00213382,0.00053853,0.00380375,0.00343265,-0.00351767,0.0015 4716,-0.00033111,-0.00205876,-0.00240359,0.00267114,-0.00076284,0.0001 4151,-0.00023153,0.00001971,-0.00016448,0.00089114,0.00068370,0.000045 55,0.00013419,-0.00004390,0.00039751,-0.00001526,-0.00026990,0.0000305 6,-0.00001487,-0.00004673,-0.00003024,-0.00003624,0.00000997,0.0000018 9,0.00007180,-0.00000591,-0.00004645,-0.00007025,0.00002982,0.00010861 ,-0.00000183,-0.00005946,0.00004437,-0.00001699,-0.00002787,0.00006061 ,0.00003731,-0.00002778,0.00002715,-0.00000158,-0.00001359,-0.06948250 ,-0.08274230,-0.16138805,-0.08453611,0.08984366,0.72460567,0.00000858, -0.00002382,-0.00001798,0.00001226,-0.00004192,0.00003901,0.00006226,0 .00014270,-0.00048687,0.00012607,-0.00015883,0.00007427,-0.00001573,0. 00001571,0.00002679,-0.00001720,0.00008756,-0.00019427,0.00057621,-0.0 0033830,0.00024734,0.00012869,0.00114903,-0.00008805,-0.00048531,0.000 81976,0.00031228,-0.00062367,0.00100939,0.00020547,0.00001036,0.000009 45,0.00000242,0.00001509,0.00000659,0.00000564,-0.00006910,-0.00001433 ,-0.00002557,-0.00057756,-0.00022782,0.00018436,0.00010207,0.00008214, -0.00005406,0.00002440,0.00001548,-0.00002310,-0.00000438,-0.00001902, 0.00004026,-0.00002129,0.00001744,0.00000985,0.00000777,0.00002568,-0. 00001853,-0.00011493,0.00006592,-0.00005202,-0.00022557,0.00073301,0.0 0014773,0.00001291,-0.00010169,-0.00007863,0.00000241,-0.00000334,-0.0 0000032,-0.00000339,-0.00001746,0.00000147,0.00000837,-0.00000213,0.00 000066,0.00000159,-0.00000096,-0.00000139,0.00000468,-0.00000401,0.000 00384,0.00000031,0.00000147,-0.00000032,0.00001141,0.00005245,0.000016 23,0.00000025,-0.00000471,0.00000372,-0.00001444,-0.00000587,-0.000002 80,0.00002605,0.00002095,0.00000437,0.00001042,0.00000934,-0.00002217, -0.00000787,-0.00000166,0.00000689,0.00004856,0.00068461,0.00049909,-0 .00515551,0.00125432,0.02908922,-0.00249619,-0.00267460,0.00311294,0.0 0076671,0.00160035,0.00183882,0.00062072,-0.00051306,0.00022526,-0.000 29261,0.00032042,-0.00058196,-0.00021005,-0.00057820,0.00070076,-0.000 25939,0.00027481,-0.00025917,-0.00015920,-0.00007758,-0.00000832,0.000 08022,0.00009665,-0.00005462,0.00005661,0.00002883,-0.00001965,0.00005 338,-0.00003592,0.00000230,-0.00007352,0.00001829,0.00006625,-0.000025 79,-0.00001555,0.00000874,-0.00000176,-0.00007666,-0.00000150,-0.00000 809,0.00000181,0.00000706,-0.00000169,-0.00000348,0.00000208,-0.000004 59,-0.00000598,0.00000065,-0.09986104,-0.03461376,-0.01750511,0.030657 11,0.01126953,-0.02464881,0.52029649,-0.00010725,-0.00003352,-0.000110 41,0.00018119,-0.00001350,0.00007248,-0.00037973,-0.00021450,0.0000221 2,0.00043441,-0.00006541,0.00019621,0.00018973,0.00014519,0.00003865,- 0.00018518,-0.00009069,-0.00029817,0.00000580,-0.00008643,0.00009488,- 0.00006329,-0.00008972,-0.00015445,0.00090693,-0.00115704,0.00043727,0 .00217352,-0.00289052,0.00062901,0.00004497,0.00000576,0.00001934,0.00 002974,0.00000812,0.00001303,-0.00023998,-0.00004346,-0.00008724,0.000 07106,-0.00011606,0.00030798,-0.00000309,-0.00000030,-0.00002931,0.000 02249,0.00000359,-0.00007423,-0.00002956,-0.00006960,-0.00007700,0.000 03032,0.00000727,-0.00001407,-0.00002256,-0.00002413,-0.00001108,0.000 04619,0.00001311,-0.00003885,0.00068295,-0.00077765,-0.00009787,-0.000 03329,0.00005096,0.00001805,0.00000243,0.00000137,-0.00000830,-0.00002 689,-0.00001412,0.00000920,0.00002154,0.00000718,-0.00000044,0.0000033 4,-0.00000857,-0.00000028,0.00001278,-0.00000771,0.00001157,-0.0000116 5,0.00000773,-0.00001081,-0.00000935,-0.00000454,-0.00000301,-0.000000 77,-0.00001066,-0.00001701,0.00000125,0.00001191,0.00000837,0.00000175 ,0.00001753,0.00001236,-0.00005688,-0.00004477,0.00006255,-0.00000190, 0.00000762,-0.00001340,-0.00282783,0.00328277,-0.00257106,0.00338942,0 .00970874,0.01297293,-0.00337910,0.00050069,0.00073116,0.00001858,-0.0 0330266,0.00222400,-0.00119040,-0.00008190,0.00208515,0.00250513,-0.00 266967,0.00034353,-0.00057619,-0.00064770,0.00067043,0.00019993,0.0002 9753,-0.00036523,-0.00025500,-0.00003934,0.00007158,0.00002237,-0.0000 0880,-0.00001136,0.00008160,0.00003733,-0.00003925,0.00003684,-0.00004 363,0.00004710,-0.00007844,0.00006310,0.00001267,0.00004702,0.00005275 ,-0.00001179,-0.00008504,-0.00009893,0.00004705,-0.00002867,0.00001284 ,0.00001138,-0.00001805,-0.00002062,0.00001159,-0.00001286,-0.00000478 ,0.00001502,-0.02535100,-0.10215271,-0.06594804,0.00241390,0.00219260, -0.02531020,0.28890027,0.39701671,-0.00012137,0.00015907,-0.00022509,0 .00031576,-0.00005571,0.00010767,-0.00078104,0.00023951,-0.00018698,0. 00074642,-0.00014546,-0.00000815,0.00042120,0.00012002,0.00005531,-0.0 0025225,-0.00001807,-0.00043052,0.00034992,-0.00028029,0.00023176,-0.0 0009574,0.00076349,-0.00008193,0.00012649,0.00012499,0.00038912,-0.000 67453,0.00107931,-0.00105885,0.00005637,0.00002091,0.00002511,0.000030 65,0.00001781,-0.00000402,-0.00037350,-0.00006339,-0.00013233,-0.00021 863,-0.00020987,0.00044152,0.00005316,0.00004193,-0.00008285,0.0000223 2,-0.00005175,-0.00006346,-0.00004898,-0.00003932,-0.00011449,0.000054 02,-0.00030230,0.00011273,-0.00004132,-0.00003578,-0.00005983,-0.00005 996,0.00002672,-0.00011818,0.00020415,-0.00052314,0.00004300,0.0000226 1,-0.00014721,-0.00001777,0.00000680,-0.00000552,-0.00000848,-0.000018 22,-0.00001660,0.00000771,0.00003399,0.00001596,-0.00000475,0.00000517 ,-0.00001612,0.00000234,0.00001438,-0.00001205,0.00001871,-0.00001917, 0.00000403,-0.00000849,-0.00000235,0.00002640,0.00000714,-0.00000152,- 0.00001998,-0.00001847,-0.00000524,0.00001626,0.00000975,0.00001320,0. 00002184,0.00000892,-0.00007869,-0.00001619,0.00000337,-0.00001590,0.0 0001331,-0.00000475,-0.00382088,0.00270289,-0.00477828,0.01949264,0.01 197880,-0.02543040,0.00220731,-0.00018700,0.00061397,-0.00170897,-0.00 676380,-0.00017236,-0.00249559,0.00097546,0.00259401,0.00342732,-0.003 87342,0.00155048,-0.00057502,-0.00056455,0.00032681,0.00013709,-0.0001 2525,-0.00096813,0.00017461,0.00006623,0.00009620,-0.00016333,-0.00017 875,0.00004921,0.00000606,0.00001769,0.00003900,-0.00001687,0.00005871 ,0.00000091,0.00007354,-0.00000588,-0.00005279,0.00005259,0.00005454,0 .00000910,-0.00004437,0.00003870,0.00002090,-0.00000574,0.00000424,-0. 00000086,-0.00000747,-0.00000782,0.00000669,-0.00000177,0.00000583,0.0 0000875,0.02515650,-0.03712752,-0.29981444,-0.05996282,-0.04966118,-0. 01241916,-0.04940630,0.08731388,0.65688307,-0.00016591,-0.00035597,0.0 0015769,-0.00024678,0.00037180,-0.00010988,-0.00003671,-0.00023649,-0. 00009458,0.00002027,0.00007922,0.00007526,0.00002317,0.00001952,0.0000 4836,0.00000907,-0.00000919,-0.00004084,-0.00007921,0.00006262,-0.0000 4938,0.00005617,-0.00003213,-0.00000783,-0.00015559,0.00020638,0.00014 033,0.00063251,-0.00002921,0.00056196,-0.00000169,0.00000559,0.0000256 4,-0.00001219,0.00001979,0.00003200,0.00010401,-0.00012379,-0.00014442 ,0.00000150,0.00000048,0.00003972,0.00000089,0.00000081,-0.00000222,0. 00000073,0.00001040,-0.00000980,0.00002924,0.00000207,-0.00003334,0.00 022930,0.00015415,0.00000258,-0.00000366,-0.00001122,-0.00000482,0.000 02488,0.00001311,-0.00000766,-0.00004182,0.00006912,-0.00016366,0.0000 0545,0.00007713,-0.00003010,-0.00001034,0.00000016,0.00000957,0.000033 99,-0.00004517,-0.00000537,-0.00000478,0.00000080,-0.00000328,-0.00000 752,0.00001345,-0.00000457,0.00000086,-0.00000192,-0.00000128,-0.00000 136,0.00000187,-0.00000346,0.00000015,-0.00000050,0.00000003,0.0000000 4,-0.00000103,-0.00000118,0.00000068,-0.00000184,0.00000066,0.00000142 ,-0.00000175,0.00000043,0.00000153,-0.00000889,0.00000502,-0.00000146, -0.00000185,-0.00000258,-0.00057408,0.00094868,-0.00063671,0.00284024, -0.00406325,-0.00354686,0.00001674,-0.00001956,0.00007425,-0.00136721, -0.00125064,0.00118664,-0.00034646,0.00006424,0.00045153,0.00053487,-0 .00074935,0.00001125,0.00021756,-0.00010769,0.00009113,-0.00007275,0.0 0011548,-0.00048574,-0.00004211,0.00001311,0.00003946,-0.00009263,-0.0 0002875,0.00000900,0.00000294,0.00002311,0.00000497,0.00001248,0.00000 191,-0.00000266,0.00003969,-0.00002805,0.00001990,0.00000180,0.0000098 2,-0.00001197,-0.00000814,0.00000694,0.00000068,-0.00000710,0.00000026 ,0.00000066,-0.00000383,-0.00000190,0.00000525,-0.00000223,0.00000028, 0.00000038,-0.03275955,-0.03601748,-0.01428448,-0.22054812,-0.08986764 ,0.12265346,-0.01860259,-0.00141136,0.02918490,0.51561906,0.00000067,0 .00019449,-0.00011848,0.00006578,-0.00007102,0.00002196,-0.00006744,0. 00006693,-0.00004537,0.00002482,-0.00002110,0.00001571,-0.00000487,0.0 0003467,0.00002420,-0.00001431,-0.00003160,-0.00001472,-0.00002890,0.0 0004499,-0.00003054,-0.00002164,-0.00008934,-0.00000832,-0.00007679,0. 00015038,0.00013144,0.00014664,-0.00019027,0.00006665,0.00000244,-0.00 001247,0.00000247,0.00000809,-0.00000300,-0.00000185,-0.00004087,0.000 03172,0.00001840,0.00004764,0.00004019,0.00000841,-0.00000773,-0.00000 765,0.00000356,-0.00000423,0.00000663,-0.00000037,-0.00001694,-0.00003 620,0.00001217,0.00004212,-0.00028424,0.00007576,0.00000169,-0.0000085 3,0.00000167,0.00000205,-0.00001245,-0.00000691,-0.00002469,0.00003776 ,-0.00000893,0.00000816,0.00000813,0.00000077,0.00000189,0.00000012,-0 .00000386,-0.00001151,0.00000820,-0.00000693,0.00000362,-0.00000040,0. 00000045,0.00000200,-0.00000216,0.00000035,0.00000114,-0.00000073,0.00 000129,-0.00000054,0.00000154,-0.00000183,-0.00000129,-0.00000484,-0.0 0000134,-0.00000013,-0.00000069,-0.00000196,0.00000110,0.00000069,0.00 000047,-0.00000326,-0.00000175,-0.00000022,0.00001356,-0.00000225,0.00 000087,-0.00000146,-0.00000270,-0.00000376,0.00016010,0.00023527,-0.00 014011,-0.00447954,0.00198706,-0.00465936,-0.00008634,0.00022317,0.000 35222,-0.00022087,-0.00033179,0.00099254,-0.00003778,0.00003931,0.0000 6084,0.00005144,-0.00025154,0.00004217,0.00012426,0.00007667,-0.000000 36,0.00014712,-0.00041646,0.00018307,0.00003305,0.00001665,-0.00001194 ,-0.00012030,0.00001389,0.00003806,-0.00002635,0.00001263,-0.00002127, 0.00001277,-0.00000568,0.00001200,-0.00000701,-0.00004913,-0.00003091, 0.00001763,0.00000282,0.00001187,0.00001296,0.00001266,-0.00000002,-0. 00000367,0.00000010,0.00000028,-0.00001062,-0.00000237,0.00000524,0.00 000055,-0.00000015,0.00000551,-0.02643243,-0.01214164,0.00237068,-0.10 427842,-0.13030916,0.06125129,-0.00192912,-0.00449588,0.00882038,0.285 83972,0.39055583,0.00026885,-0.00009339,0.00022185,-0.00012811,-0.0000 3591,-0.00000119,0.00050956,0.00034314,-0.00034455,-0.00032452,-0.0001 0262,0.00005839,-0.00019806,-0.00016798,-0.00014406,0.00011909,0.00007 171,0.00035259,0.00013039,0.00018442,0.00006673,-0.00013646,-0.0001952 2,0.00013908,0.00031354,-0.00018996,-0.00071841,-0.00076094,0.00033894 ,-0.00000553,-0.00001793,-0.00000277,-0.00001731,-0.00001889,-0.000006 01,-0.00001578,0.00012704,0.00000051,0.00006883,0.00008165,0.00005822, -0.00033544,-0.00002523,-0.00001908,0.00004566,-0.00000203,-0.00001362 ,0.00004608,0.00002434,0.00013642,0.00007232,-0.00013067,-0.00000804,- 0.00010021,0.00002560,0.00002295,0.00002976,-0.00003357,-0.00003001,0. 00007188,-0.00009271,-0.00006629,0.00053019,-0.00001725,-0.00014523,0. 00018311,-0.00000235,-0.00000090,0.00000544,0.00003070,-0.00004595,0.0 0001766,-0.00001079,-0.00001058,0.00000893,-0.00000248,0.00000281,0.00 000175,-0.00000816,0.00000617,-0.00000718,0.00001142,-0.00001124,0.000 01376,0.00000224,-0.00000889,-0.00000351,0.00000074,0.00001454,0.00001 418,-0.00000140,-0.00000351,-0.00000753,-0.00000829,-0.00000031,-0.000 00386,0.00000032,0.00001207,-0.00001605,0.00001155,0.00000071,0.000012 88,0.00295651,-0.00350663,0.00298823,-0.00628583,-0.00782429,0.0049080 8,-0.00044261,-0.00009028,-0.00017019,-0.00085362,0.00418700,-0.000889 83,0.00141826,0.00018411,-0.00242502,-0.00277864,0.00308186,-0.0002963 6,-0.00012758,0.00023448,-0.00024671,-0.00026555,-0.00078004,0.0004828 0,0.00011141,0.00003675,-0.00009039,-0.00000136,0.00012007,0.00003988, 0.00000075,-0.00004080,-0.00003652,0.00000066,-0.00001449,-0.00000551, -0.00004083,-0.00003743,0.00003300,-0.00004938,-0.00004866,-0.00000367 ,0.00004665,-0.00001588,-0.00002549,0.00001800,-0.00000269,-0.00000828 ,0.00000206,0.00000872,-0.00000191,0.00000613,-0.00000129,-0.00000607, 0.02701087,0.03293069,0.05883426,0.06675720,0.01726362,-0.19727785,0.0 2977478,0.00937804,-0.05983739,-0.04482262,0.10458576,0.66350652,0.000 01158,0.00005535,-0.00005010,0.00006874,-0.00010264,0.00002527,0.00002 985,0.00003361,0.00004818,-0.00001196,-0.00003380,-0.00002242,-0.00000 827,-0.00000229,0.00000143,-0.00000579,0.00000696,0.00001842,-0.000005 78,0.00001895,-0.00000572,-0.00001310,-0.00004385,0.00001246,0.0000065 8,0.00000927,-0.00001506,-0.00000994,-0.00001814,-0.00001479,0.0000005 8,-0.00000266,-0.00000670,0.00000319,-0.00000546,-0.00000764,-0.000023 27,0.00003413,0.00004522,0.00002418,0.00000405,-0.00002806,-0.00000556 ,-0.00000319,0.00000367,0.00000269,-0.00000360,0.00000590,0.00000154,0 .00000160,0.00000910,-0.00020083,0.00026111,0.00000323,0.00000050,0.00 000091,0.00000200,-0.00000060,-0.00000374,0.00000403,-0.00001053,-0.00 000801,0.00001085,0.00000059,-0.00000600,0.00000665,0.00000349,-0.0000 0103,-0.00000205,0.00000039,-0.00000300,0.00000403,0.00000064,-0.00000 027,0.00000091,0.00000209,-0.00000384,0.00000102,-0.00000032,0.0000005 5,0.00000045,0.00000012,-0.00000039,0.00000060,-0.00000014,-0.00000206 ,-0.00000061,0.00000016,0.00000106,0.00000080,-0.00000005,0.00000076,- 0.00000011,-0.00000167,0.00000078,0.00000002,-0.00000143,0.00000391,-0 .00000612,0.00000039,0.00000301,0.00000213,0.00015239,-0.00020163,0.00 012221,-0.00046403,0.00158485,-0.00246387,-0.00066928,-0.00009219,0.00 087232,0.00017991,0.00028757,0.00027162,0.00006958,0.00002293,-0.00012 950,-0.00012556,0.00011894,0.00001270,0.00009138,0.00008738,-0.0000041 5,0.00000080,-0.00003080,0.00008268,0.00002799,0.00000467,0.00000523,0 .00000457,-0.00000911,-0.00000067,-0.00001088,0.00000097,0.00000133,-0 .00000679,0.00001139,-0.00000297,0.00000438,-0.00000305,-0.00001507,0. 00000243,-0.00000341,0.00000389,0.00001133,0.00001278,-0.00000493,0.00 000470,-0.00000208,-0.00000185,0.00000344,0.00000314,-0.00000153,0.000 00307,0.00000108,-0.00000095,0.00422468,-0.00452508,-0.01994896,-0.052 66280,-0.00678525,0.01729694,-0.00042176,-0.00552751,-0.00063533,0.003 76240,0.00530356,0.02262098,0.04836348,0.00003421,-0.00032804,0.000159 45,-0.00022222,0.00028581,-0.00004962,0.00001813,-0.00004709,-0.000209 89,-0.00005891,0.00006832,0.00007044,-0.00000860,-0.00001931,-0.000015 77,0.00002210,0.00002207,0.00004415,-0.00001365,0.00002082,-0.00001952 ,0.00000505,-0.00002831,0.00002989,-0.00000505,-0.00001517,-0.00003464 ,-0.00001578,0.00004542,0.00015819,-0.00000895,0.00000706,0.00001503,- 0.00001416,0.00001407,0.00002199,0.00009949,-0.00009247,-0.00011266,0. 00000757,0.,-0.00004477,-0.00000274,-0.00000145,0.00000663,0.00000141, -0.00000177,0.00000751,-0.00003084,0.00001514,0.00004789,0.00041708,-0 .00031569,-0.00005684,-0.00000008,0.00000309,0.00000582,0.00000339,0.0 0000184,0.00000783,-0.00001079,0.00002444,0.00001001,-0.00000182,0.000 00964,0.00000698,-0.00001026,0.00000173,0.00000741,0.00000113,0.000004 77,-0.00000670,-0.00000592,-0.00000102,-0.00000143,-0.00000662,0.00001 215,-0.00000284,-0.00000161,0.00000001,-0.00000316,0.00000183,-0.00000 110,0.00000014,0.00000072,-0.00000064,-0.00000031,0.00000018,0.0000022 1,0.00000245,-0.00000033,-0.00000136,-0.00000104,0.00000024,-0.0000007 3,-0.00000090,-0.00000116,0.00000296,-0.00000557,0.00000163,0.00000232 ,0.00000308,0.00008164,-0.00010037,0.00014988,0.00233965,-0.00203430,- 0.00010786,-0.00059748,-0.00026340,0.00032324,-0.00030909,0.00011980,0 .00018698,0.00004681,-0.00004650,-0.00008383,-0.00009215,0.00014417,-0 .00003661,0.00002188,0.00010037,-0.00006278,-0.00006278,0.00003792,-0. 00006394,0.00001901,0.00000198,0.00001453,0.00000504,-0.00000735,-0.00 001578,0.00000192,0.00000014,-0.00000057,-0.00000756,0.00000769,-0.000 00721,0.00001352,0.00000257,0.00000861,-0.00000840,-0.00000587,-0.0000 0031,0.00000451,0.00000418,-0.00000362,0.00000379,-0.00000142,-0.00000 173,0.00000424,0.00000285,-0.00000120,0.00000187,0.00000080,-0.0000025 1,0.00228051,-0.00017996,-0.01874426,-0.00696072,-0.06094640,-0.064005 32,-0.00558681,0.00141460,-0.00175856,-0.00106107,0.00714346,0.0135214 2,0.01207415,0.05486457,-0.00022128,-0.00019838,0.00018945,-0.00007444 ,0.00019815,-0.00002928,-0.00006938,0.00003414,-0.00018716,0.00008462, 0.00000861,0.00006438,0.00003525,0.00002995,-0.00001691,-0.00001922,-0 .00002593,-0.00002140,-0.00001856,0.00002191,0.00000737,-0.00001858,-0 .00006058,-0.00002056,-0.00002454,0.00004527,0.00002117,0.00008461,-0. 00006757,0.00006707,0.00000502,0.00000691,0.00001042,-0.00000296,0.000 01290,0.00001661,0.00000006,-0.00006471,-0.00010237,0.00004432,0.00003 401,0.00002929,-0.00000576,-0.00000573,-0.00000115,-0.00000414,0.00000 305,-0.00000321,0.00003326,-0.00006638,-0.00001552,0.00016965,0.000140 76,-0.00009545,-0.00000525,-0.00000535,0.00000008,0.00000443,-0.000008 54,-0.00000909,-0.00002059,0.00002138,0.00002419,0.00000935,-0.0000146 6,0.00000620,-0.00000477,0.00000022,0.00000246,-0.00000554,-0.00000130 ,-0.00000425,0.00000277,0.00000123,-0.00000116,-0.00000379,0.00000509, -0.00000193,0.00000235,-0.00000257,0.00000140,-0.00000137,-0.00000041, -0.00000113,-0.00000190,-0.00000395,-0.00000127,-0.00000034,-0.0000018 1,-0.00000291,0.00000145,0.00000189,0.00000113,-0.00000250,-0.00000140 ,0.00000019,0.00000982,0.00000004,0.00000634,-0.00000157,-0.00000245,- 0.00000408,-0.00032567,0.00045640,-0.00039007,0.00111730,0.00227012,0. 00034854,-0.00031156,-0.00022755,0.00040313,-0.00004470,-0.00036967,0. 00036394,-0.00021996,0.00000660,0.00030108,0.00034347,-0.00037940,0.00 009273,0.00005956,0.00008452,0.00003068,0.00003237,-0.00001222,-0.0000 3972,-0.00001942,-0.00002283,0.00000328,-0.00002526,0.00000331,0.00000 794,-0.00000119,0.00000515,0.00000358,0.00000436,-0.00000006,0.0000020 7,-0.00000365,-0.00000011,0.00000049,0.00000801,0.00000809,-0.00000337 ,-0.00001274,-0.00000372,0.00000669,-0.00000599,0.00000186,0.00000294, -0.00000502,-0.00000400,0.00000322,-0.00000291,-0.00000005,0.00000190, 0.00289139,-0.00081369,-0.00865891,0.01687123,-0.06423386,-0.32445333, -0.00112471,-0.00247625,0.00106768,-0.00187815,-0.00553136,-0.01178565 ,-0.02014414,0.06934202,0.34267008,0.00000870,0.00001815,-0.00003175,0 .00008390,-0.00000065,-0.00001148,-0.00043922,-0.00023907,0.00081314,0 .00015861,0.00024634,-0.00031032,0.00020129,0.00000734,-0.00005655,-0. 00001674,-0.00004488,-0.00012228,-0.00025903,-0.00006683,-0.00002974,0 .00004924,-0.00012973,-0.00010106,0.00008828,-0.00007977,-0.00053037,- 0.00072966,0.00159029,-0.00107462,0.00000720,-0.00000327,0.00001158,-0 .00000992,-0.00000198,-0.00001306,-0.00004354,0.00000780,-0.00002555,0 .00010085,0.00005271,0.00013836,-0.00001187,-0.00000696,-0.00001545,-0 .00000981,0.00002795,-0.00000975,-0.00002998,-0.00000623,-0.00009171,0 .00004894,-0.00013618,0.00007636,-0.00003537,-0.00000643,-0.00003014,0 .00005344,0.00000207,-0.00001152,0.00003924,0.00003626,-0.00010908,-0. 00001300,0.00001105,0.00004326,0.00000203,-0.00000014,-0.00000130,0.00 001040,0.00001922,0.00000042,0.00000289,0.00001044,-0.00000690,0.00000 117,-0.00000496,0.00000201,-0.00000220,-0.00000004,0.00000216,-0.00000 742,-0.00000040,-0.00000117,-0.00000351,-0.00000921,-0.00000218,-0.000 00069,-0.00000733,-0.00000981,0.00000718,0.00000285,0.00000602,-0.0000 0278,-0.00000884,-0.00000031,0.00004383,0.00000857,0.00002731,-0.00000 282,-0.00000679,-0.00001374,-0.00215687,0.00188147,-0.00222695,0.00842 789,0.00245579,-0.00187640,0.00088452,-0.00015708,-0.00036718,-0.00033 844,-0.00248527,-0.00017064,-0.00133958,0.00026257,0.00151581,0.001923 51,-0.00194760,0.00065458,-0.00041494,0.00051600,-0.00014174,0.0002607 7,-0.00001418,-0.00017330,0.00000783,-0.00001457,0.00004912,-0.0000266 7,-0.00004841,0.00003891,0.00001864,-0.00001590,-0.00002547,0.00000882 ,0.00002863,0.00001633,-0.00000053,0.00006260,-0.00000299,0.00002553,0 .00004502,-0.00000894,-0.00008456,-0.00002472,0.00004601,-0.00001194,0 .00001097,0.00000588,-0.00001211,-0.00001477,0.00000326,-0.00000764,0. 00000143,0.00000882,0.01772669,0.02433377,0.06326168,-0.05136890,-0.03 294878,0.00697876,-0.21833857,-0.10746666,0.07067516,0.03309273,0.0033 7858,-0.06640964,-0.00104929,-0.00002398,-0.00017837,0.47903840,-0.000 00930,-0.00014563,0.00002546,0.00002504,0.00009234,0.00003834,-0.00023 653,0.00007019,-0.00012440,0.00031763,-0.00000233,0.00007675,0.0001090 0,0.00007035,-0.00015563,-0.00008526,-0.00010296,-0.00003725,0.0000000 7,0.00004055,0.00026034,-0.00005547,-0.00030901,-0.00009774,0.00011327 ,-0.00073565,-0.00020687,-0.00038881,0.00037705,-0.00030022,0.00000751 ,0.00003386,0.00000700,0.00001043,0.00001721,0.00000402,-0.00015075,-0 .00009045,-0.00012206,0.00018927,0.00020611,0.00006219,-0.00002527,-0. 00002634,0.00000146,-0.00003178,0.00001384,0.00001613,-0.00001406,0.00 001997,-0.00004710,0.00004941,-0.00003265,-0.00000325,-0.00001689,-0.0 0001999,0.00000292,0.00001165,-0.00003075,-0.00003799,0.00031862,-0.00 075898,0.00046979,0.00002302,-0.00007442,0.00013018,-0.00000441,0.0000 0110,-0.00000133,-0.00001052,-0.00000733,-0.00002369,0.00001253,0.0000 0714,-0.00000159,-0.00000045,-0.00000279,-0.00000026,0.00000651,-0.000 00629,0.00000781,-0.00000561,-0.00000147,-0.00000105,-0.00000852,-0.00 001672,-0.00000555,-0.00000126,-0.00000653,-0.00001117,0.00000580,0.00 000829,0.00000396,-0.00001235,-0.00001583,-0.00000608,0.00007203,0.000 01446,0.00000630,-0.00000818,-0.00000994,-0.00001564,-0.00083822,0.000 51076,-0.00144578,0.00190971,0.00845420,-0.00421346,0.00094651,-0.0007 2819,0.00012106,-0.00020635,-0.00199794,-0.00073945,-0.00088096,0.0002 8136,0.00067635,0.00095895,-0.00094744,0.00059219,0.00011115,0.0004349 2,-0.00013230,0.00023240,0.00016142,0.00007808,0.00001178,-0.00005405, 0.00005152,-0.00005972,-0.00005488,0.00001883,-0.00005571,0.00000382,0 .00001673,0.00001220,0.00001051,-0.00000673,0.00003799,-0.00000436,-0. 00003625,0.00003244,0.00002509,-0.00000547,-0.00002520,0.00004527,0.00 001984,-0.00001337,0.00000225,0.00000907,-0.00000886,-0.00000840,0.000 00340,-0.00000634,0.00000097,0.00000482,0.01198206,0.02751020,0.038761 62,-0.03333544,-0.03023097,0.00643082,-0.09014630,-0.13092819,0.020956 30,0.01383429,0.00337893,-0.05702819,0.00001270,-0.00098647,0.00028497 ,0.24994710,0.35763519,-0.00010279,-0.00017957,0.00005659,-0.00000379, 0.00014178,0.00002013,-0.00027261,0.00000788,-0.00040205,0.00024324,-0 .00004921,0.00015940,0.00005860,0.00009873,-0.00004197,-0.00009574,-0. 00010253,-0.00003419,-0.00008335,0.00013034,-0.00000129,-0.00013150,-0 .00043123,-0.00007103,-0.00000337,0.00004314,0.00003203,0.00023461,-0. 00032015,-0.00012064,0.00002164,0.00001578,0.00001914,0.00000980,0.000 01337,0.00002069,-0.00011864,-0.00007060,-0.00014078,0.00026567,0.0001 6741,0.00003154,-0.00004091,-0.00003643,0.00001497,-0.00001739,0.00001 232,0.00000561,-0.00000348,-0.00003119,-0.00000203,0.00011696,0.000078 96,-0.00002965,-0.00000961,-0.00001757,0.00001278,0.00003207,-0.000054 69,-0.00001551,-0.00006261,-0.00007199,0.00043144,0.00004588,-0.000088 94,0.00006465,-0.00000284,-0.00000102,-0.00000016,-0.00001197,-0.00001 008,0.00000008,0.00001390,0.00000212,0.00000064,-0.00000192,0.00000159 ,-0.00000205,0.00000714,-0.00000554,0.00000624,-0.00000434,0.00000160, -0.00000368,-0.00000806,-0.00002505,-0.00000810,-0.00000188,-0.0000041 6,-0.00001009,0.00000766,0.00000729,0.00000352,-0.00001406,-0.00001024 ,-0.00000194,0.00004317,0.00000909,0.00001427,-0.00000433,-0.00000558, -0.00001494,-0.00095294,0.00125012,-0.00066198,-0.00062835,-0.00377113 ,-0.00548706,0.00097932,0.00060140,-0.00077643,-0.00015065,-0.00131503 ,0.00068652,-0.00028644,-0.00017913,0.00069972,0.00079101,-0.00087546, 0.00008325,0.00013219,0.00045086,0.00008288,0.00026000,0.00032309,0.00 005686,-0.00006053,-0.00007493,0.00002471,-0.00001998,-0.00004968,0.00 002228,-0.00003171,0.00000078,0.00004380,-0.00002559,0.00003018,-0.000 01346,0.00002725,0.00002752,-0.00002392,0.00002575,0.00002290,-0.00001 170,-0.00004057,0.00002973,0.00002126,-0.00001170,0.00000239,0.0000097 5,-0.00000668,-0.00000812,0.00000191,-0.00000688,0.00000273,0.00000072 ,0.02250246,0.00946411,-0.03109841,0.00541674,0.00513329,-0.00273226,0 .12748608,0.06485877,-0.20508603,-0.02529249,-0.02522166,-0.01239080,- 0.00005078,0.00045118,0.00045242,-0.07149348,0.09157222,0.73395521,-0. 00001126,-0.00003428,0.00000850,0.00001100,0.00002191,0.00002963,0.000 02247,0.00018763,-0.00033450,0.00007843,-0.00010336,0.00014353,-0.0000 1173,0.00005359,-0.00006522,-0.00007666,-0.00007725,0.00012862,-0.0002 0376,0.00036037,-0.00008006,-0.00046982,-0.00070173,0.00005519,-0.0000 8375,0.00027622,-0.00027576,0.00013067,-0.00016186,0.00027181,0.000010 18,0.00000978,0.00000322,0.00000759,0.00000533,0.00000508,-0.00006327, -0.00002328,-0.00004482,0.00050071,0.00007716,-0.00011160,-0.00010418, -0.00006107,0.00003215,0.00006527,-0.00007815,-0.00007972,0.00000719,0 .00001334,0.00002209,0.00000067,0.00000380,0.00000141,-0.00000295,-0.0 0002591,0.00003406,0.00002624,-0.00008074,0.00000897,-0.00034493,-0.00 002600,0.00026910,0.00004586,-0.00008905,0.00012794,-0.00000257,0.0000 0026,-0.00000080,-0.00000958,-0.00001129,0.00000225,0.00000617,-0.0000 0069,0.00000313,-0.00000015,-0.00000054,-0.00000036,0.00000345,-0.0000 0242,0.00000293,0.00000078,-0.00000105,0.00000066,-0.00001017,-0.00004 134,-0.00001270,0.00000116,0.00000314,-0.00000399,0.00000333,0.0000191 8,0.00000618,-0.00002684,0.00004749,0.00001782,-0.00018263,0.00000209, 0.00002148,0.00000250,0.00002398,0.00000759,0.00044127,-0.00070266,0.0 0037011,-0.00122977,0.00163073,-0.00052471,0.00003110,-0.00002896,-0.0 0009838,-0.00043168,-0.00002054,0.00061107,0.00017401,0.00000371,-0.00 045722,-0.00037797,0.00044227,0.00004591,0.00031422,-0.00084171,0.0009 9756,-0.00002228,0.00017891,0.00007699,-0.00002988,-0.00003026,0.00000 603,0.00003587,-0.00000021,-0.00000356,-0.00001614,0.00002122,0.000003 09,-0.00000052,-0.00000099,-0.00000321,0.00000258,-0.00000424,-0.00000 966,0.00001507,0.00000104,-0.00000870,0.00001547,0.00000846,-0.0000055 0,-0.00000249,-0.00000198,0.00000099,0.00000064,0.00000181,-0.00000140 ,0.00000060,0.00000017,-0.00000006,0.00372452,0.00120829,0.00226842,0. 00350245,-0.00231627,0.00153617,-0.17359859,-0.12579269,-0.07561574,-0 .00043383,0.00074978,0.00049957,0.00031570,-0.00011999,0.00019844,-0.0 0901776,-0.01421417,-0.01113659,0.17866229,0.00001387,-0.00001439,0.00 003921,-0.00005258,0.00001618,-0.00003423,0.00007083,-0.00010129,0.000 13307,-0.00010279,0.00007070,-0.00006890,0.00002584,-0.00006771,0.0000 4516,0.00002677,0.00016779,-0.00021553,0.00054678,-0.00014775,0.000324 94,-0.00028974,0.00062599,-0.00029753,0.00016318,0.00007199,0.00002617 ,-0.00009104,0.00011730,-0.00016786,-0.00001124,-0.00000568,-0.0000025 7,-0.00000875,-0.00000295,-0.00000107,0.00007433,0.00000704,0.00002670 ,-0.00067312,-0.00043896,0.00018586,0.00009863,0.00009382,-0.00006347, 0.00009766,-0.00004421,-0.00007450,0.00000132,-0.00000013,-0.00000091, 0.00001881,-0.00000521,-0.00000333,-0.00000104,0.00002895,-0.00004975, -0.00012789,0.00012725,-0.00007590,0.00016811,0.00018437,-0.00004561,- 0.00006648,0.00000543,-0.00002448,-0.00000005,0.,0.00000189,0.00000991 ,0.00000614,-0.00000220,-0.00000644,-0.00000139,-0.00000108,-0.0000010 8,0.00000260,-0.00000001,-0.00000340,0.00000225,-0.00000344,0.00000083 ,-0.00000015,0.00000039,0.00001524,0.00005533,0.00001883,0.00000030,-0 .00000017,0.00001003,-0.00001773,-0.00000560,-0.00000216,0.00003026,0. 00005385,0.00001679,-0.00008772,0.00003325,0.00001895,-0.00000392,0.00 000644,0.00001931,-0.00013919,0.00027619,0.00000617,0.00024113,-0.0030 7693,0.00105966,0.00012876,0.00004643,-0.00009715,-0.00026560,0.000086 62,0.00131846,0.00007828,-0.00002002,0.00018809,0.00003759,-0.00008901 ,-0.00011955,-0.00087784,-0.00034636,0.00117647,0.00007556,-0.00006873 ,-0.00007020,0.00000615,0.00004766,-0.00001547,0.00000122,-0.00001268, -0.00000323,0.00002204,-0.00002126,-0.00001535,-0.00000680,0.00000349, 0.00000044,0.00000781,0.00001070,0.00000546,-0.00002482,-0.00000743,0. 00001874,-0.00000939,-0.00000643,0.00000306,0.00000870,0.,-0.00000305, 0.00000629,0.00000303,-0.00000294,0.00000344,-0.00000021,-0.00000258,- 0.00273381,0.00020830,-0.00224115,-0.00238106,0.00413786,-0.00165686,- 0.12735566,-0.15832892,-0.07749482,0.00069030,-0.00044953,0.00031910,- 0.00032638,0.00006827,-0.00000423,-0.00754780,-0.00330240,-0.00693986, 0.14234160,0.15882334,-0.00003663,-0.00004754,-0.00001474,0.00004621,0 .00002485,0.00003662,-0.00015150,0.00015465,-0.00029236,0.00017737,-0. 00008389,0.00010940,-0.00000357,0.00009470,-0.00005001,-0.00001569,-0. 00015219,0.00001235,-0.00021420,0.00030500,-0.00006693,-0.00004161,-0. 00080091,-0.00023799,-0.00015858,0.00021094,0.00005985,0.00026439,-0.0 0011935,0.00008671,0.00001650,0.00001228,0.00000682,0.00001244,0.00000 838,0.00000642,-0.00010846,-0.00003474,-0.00006749,0.00027395,0.000314 83,0.00000879,-0.00004096,-0.00004352,0.00002567,-0.00003671,0.0000487 7,-0.00000180,-0.00000403,-0.00000953,-0.00000243,0.00003045,-0.000003 55,-0.00000039,-0.00000214,-0.00002809,0.00001114,0.00003344,-0.000063 22,-0.00000843,-0.00009457,-0.00000948,0.00011645,0.00003887,-0.000039 48,0.00004566,-0.00000051,-0.00000094,-0.00000189,-0.00001002,-0.00001 188,0.00000126,0.00001055,0.00000157,0.00000137,0.00000044,-0.00000197 ,-0.00000068,0.00000551,-0.00000433,0.00000548,-0.00000224,0.00000052, -0.00000128,-0.00001008,-0.00002980,-0.00000886,-0.00000167,-0.0000017 9,-0.00000868,0.00000951,0.00000175,0.00000171,-0.00002086,-0.00002204 ,-0.00000811,0.00004657,-0.00002804,0.00002423,-0.00000667,-0.00002648 ,-0.00002647,-0.00003061,0.00043973,-0.00010174,-0.00080491,0.00042232 ,0.00093064,0.00003329,-0.00002445,0.00017998,0.00028010,-0.00038299,- 0.00130031,-0.00015544,0.00011971,0.00003563,0.00012160,-0.00031728,0. 00011512,0.00098224,0.00146095,-0.00059386,0.00024616,0.00023936,0.000 35014,-0.00009274,-0.00007552,0.00004861,-0.00006512,0.00000053,0.0000 0788,-0.00005067,0.00001600,-0.00001372,0.00001982,0.00000013,0.000007 28,0.00000507,-0.00000306,-0.00001451,0.00002624,0.00001662,-0.0000135 3,-0.00003262,0.00001471,0.00002498,-0.00002091,0.00000421,0.00001080, -0.00001373,-0.00001156,0.00000673,-0.00000810,-0.00000103,0.00000725, -0.02097847,-0.01921789,-0.00613908,0.00221812,-0.00118816,-0.00519444 ,-0.07619782,-0.07816322,-0.10964635,0.00043336,0.00043866,-0.00062100 ,-0.00098900,-0.00099234,-0.00051247,0.01353743,0.01248341,0.01151411, 0.07828597,0.08323774,0.11156245,-0.00007919,-0.00001745,-0.00006579,0 .00005358,0.00001237,-0.00000925,-0.00023824,-0.00010489,0.00023302,0. 00012181,0.00007658,-0.00007012,0.00007797,0.00012310,0.00007878,-0.00 001810,-0.00006807,-0.00018189,-0.00019496,-0.00006502,-0.00014613,0.0 0012650,-0.00006425,-0.00007753,-0.00013142,-0.00002158,0.00047940,0.0 0072551,-0.00000776,-0.00038162,0.00002324,-0.00001130,0.00001470,0.00 000855,0.00000177,0.00000538,-0.00005795,-0.00000333,-0.00002115,-0.00 000140,0.00002224,0.00017436,0.00000637,0.00000243,-0.00001741,-0.0000 1036,0.00003000,-0.00002355,-0.00001442,-0.00005000,-0.00004114,0.0000 2185,0.00003421,0.00004083,-0.00000974,-0.00000350,-0.00001306,0.00002 964,0.00001086,-0.00002994,0.00001544,-0.00011034,-0.00037261,-0.00000 538,0.00009603,-0.00014964,0.00000476,-0.00000231,-0.00000167,-0.00000 201,-0.00002370,0.00001748,0.00000793,0.00000201,-0.00000251,0.0000006 1,-0.00000153,-0.00000001,0.00000267,-0.00000235,0.00000261,-0.0000072 2,0.00000524,-0.00000629,-0.00000155,-0.00000029,0.00000054,-0.0000005 2,-0.00000760,-0.00000825,0.00000334,-0.00000106,0.00000367,0.00000421 ,-0.00000544,0.00000061,0.00002638,-0.00000911,0.00001906,-0.00000521, -0.00000955,-0.00001297,-0.00141588,0.00201252,-0.00129693,-0.00060452 ,-0.00010724,-0.00162531,-0.00002366,0.00000186,0.00005921,0.00039227, -0.00133837,0.00082093,-0.00064664,-0.00020916,0.00126994,0.00137329,- 0.00137281,0.00000836,0.00006404,0.00014066,0.00009885,0.00012977,0.00 027279,-0.00012421,-0.00010817,-0.00010607,0.00002513,-0.00002888,-0.0 0000774,0.00002936,-0.00001313,0.00000650,0.00004932,0.00000137,0.0000 0873,-0.00001093,-0.00000543,0.00002167,-0.00000163,0.00002101,0.00002 879,-0.00000626,-0.00005208,0.00000203,0.00002806,-0.00002067,0.000005 89,0.00001526,-0.00001525,-0.00001440,0.00000604,-0.00001252,-0.000000 12,0.00000255,-0.01234427,-0.00798696,-0.02178874,0.02332177,0.0188718 0,0.02261018,-0.03595857,-0.02767385,0.02259243,-0.10906533,-0.0231280 2,0.04669778,-0.00026380,-0.00532871,0.00352043,-0.19814398,-0.1231736 6,-0.07652185,0.00094496,-0.00450348,0.00376017,0.51771077,-0.00011354 ,0.00002965,-0.00005307,0.00001671,0.00002719,-0.00001414,-0.00018027, -0.00010753,0.00022911,0.00004833,0.00009225,-0.00008245,0.00003739,0. 00006880,0.00006353,-0.00001249,-0.00002074,-0.00013497,-0.00008065,-0 .00006835,-0.00006765,0.00011211,0.00013329,-0.00003976,-0.00011527,0. 00016763,0.00029644,0.00042975,0.00064219,-0.00036511,0.00000134,-0.00 001531,0.00001416,-0.00000140,-0.00000137,0.00000705,0.00000226,0.0000 2457,-0.00002094,-0.00007344,-0.00003666,0.00013017,0.00001873,0.00001 331,-0.00001787,-0.00000123,0.00001678,-0.00002079,-0.00000966,-0.0000 7009,-0.00001763,0.00006196,0.00009364,-0.00007536,-0.00000605,-0.0000 0195,-0.00000964,0.00002214,0.00002261,-0.00001898,0.00000038,-0.00000 176,-0.00030310,0.00000003,0.00009065,-0.00009307,0.00000013,0.0000008 9,-0.00000110,-0.00000266,0.00003446,-0.00000070,-0.00000065,0.0000043 6,-0.00000486,0.00000010,0.00000107,-0.00000103,0.00000081,-0.00000053 ,0.00000006,-0.00000150,0.00000361,-0.00000425,0.00000055,0.00000690,0 .00000264,-0.00000004,-0.00000470,-0.00000380,0.00000043,-0.00000187,0 .00000188,0.00000649,-0.00000242,0.00000091,0.00000527,-0.00000714,0.0 0001056,-0.00000308,-0.00000326,-0.00000536,-0.00095782,0.00141455,-0. 00069654,0.00001941,-0.00136145,-0.00150526,-0.00012150,0.00028460,-0. 00003323,0.00023365,-0.00086366,0.00076443,-0.00024538,-0.00032551,0.0 0091186,0.00084629,-0.00080005,-0.00024456,0.00013125,-0.00004237,0.00 010592,0.00000165,0.00025207,-0.00017801,-0.00008286,-0.00005555,0.000 01590,-0.00000027,-0.00000559,0.00000944,0.00000199,0.00001487,0.00003 443,-0.00000041,0.00000435,-0.00000895,-0.00000395,0.00000898,0.000005 84,0.00000993,0.00001850,-0.00000686,-0.00002204,-0.00000468,0.0000089 6,-0.00001159,0.00000208,0.00000743,-0.00000706,-0.00000649,0.00000313 ,-0.00000632,-0.00000004,0.00000058,-0.00908057,-0.02152052,-0.0270337 0,0.03012086,0.03225233,0.00596854,-0.03851458,-0.01438273,0.03305682, -0.03814903,-0.10410431,-0.03217564,-0.00552120,0.00368788,0.00082382, -0.10844646,-0.17106509,-0.08489842,-0.00481502,0.00455398,0.00056152, 0.26897467,0.36740510,-0.00005189,0.00019900,-0.00008386,0.00000721,-0 .00010088,-0.00001572,0.00019052,-0.00004806,0.00000861,-0.00023286,-0 .00002521,-0.00001410,-0.00008303,-0.00003438,0.00014134,0.00005259,0. 00007413,0.00001698,-0.00002123,-0.00003068,-0.00017740,0.00010024,0.0 0015742,0.00007429,-0.00018028,0.00015038,0.00054933,0.00048581,-0.001 07324,0.00056835,-0.00001944,-0.00001289,-0.00002348,-0.00000112,-0.00 001217,-0.00000060,0.00010274,0.00007870,0.00011023,-0.00013908,-0.000 11739,-0.00006036,0.00001759,0.00001918,0.00000111,0.00002313,-0.00000 589,-0.00000285,0.00000524,-0.00006066,0.00005097,-0.00001249,-0.00000 770,0.00002701,0.00001369,0.00000384,-0.00000364,-0.00001072,0.0000270 4,0.00001674,-0.00001527,0.00009690,-0.00047270,-0.00000548,0.00012053 ,-0.00014244,0.00000269,0.00000107,-0.00000092,-0.00001492,0.00004246, -0.00001323,-0.00001111,-0.00000484,-0.00000006,0.00000143,0.00000218, -0.00000039,-0.00000318,0.00000360,-0.00000543,0.00000409,0.00000340,- 0.00000178,0.00000606,0.00001242,0.00000435,0.00000147,0.00000511,0.00 000846,-0.00000513,-0.00000599,-0.00000297,0.00000840,0.00000843,0.000 00213,-0.00003514,-0.00000443,-0.00002086,0.00000298,0.00000999,0.0000 1354,0.00082472,-0.00061129,0.00076751,-0.00142926,-0.00145217,-0.0020 7104,-0.00023287,0.00025907,0.00014032,-0.00028979,0.00020563,0.000638 93,0.00046639,-0.00002546,-0.00059762,-0.00069445,0.00045599,-0.000262 09,0.00026110,-0.00034201,0.00013648,-0.00013451,0.00005854,-0.0000947 4,0.00003600,0.00007684,0.00000476,-0.00001391,-0.00002057,-0.00005378 ,-0.00000154,0.00002285,-0.00001626,-0.00000848,-0.00000804,0.00000424 ,0.00003232,-0.00004333,-0.00000712,-0.00001354,-0.00002450,0.00001453 ,0.00005873,0.00002103,-0.00003125,0.00001371,-0.00000875,-0.00001140, 0.00001504,0.00001418,-0.00000392,0.00001110,0.00000029,-0.00000401,-0 .02185497,-0.02762447,-0.04681534,0.06511477,0.03963153,-0.03753911,-0 .02053697,0.00096052,0.06908042,-0.01127057,-0.07867659,-0.32890276,0. 00310984,0.00054116,0.00050817,-0.01774705,-0.03918737,-0.16626622,0.0 0410859,0.00096100,-0.00140396,-0.09817019,0.06167938,0.67799035,-0.00 003318,0.00002026,-0.00003871,0.00005427,-0.00002112,0.00002403,-0.000 10371,0.00004534,-0.00003655,0.00010153,-0.00002337,0.00001594,0.00003 257,0.00003731,-0.00000397,-0.00002672,-0.00003381,-0.00004848,-0.0000 0717,-0.00000407,0.00001556,-0.00000864,-0.00001757,-0.00003437,-0.000 01721,0.00002536,0.00006449,0.00008070,-0.00005093,-0.00005594,0.00000 739,0.00000295,0.00000155,0.00000670,0.00000191,0.00000018,-0.00006207 ,-0.00000330,-0.00001704,0.00002230,0.00002806,0.00005590,-0.00000090, -0.00000319,-0.00000518,-0.00000735,0.00000625,-0.00000667,-0.00000717 ,-0.00001437,-0.00001240,-0.00001110,-0.00001077,-0.00000179,-0.000004 41,-0.00000552,-0.00000287,0.00000183,-0.00000719,-0.00001274,-0.00000 587,0.00001314,-0.00000046,0.00000837,-0.00001453,-0.00000642,0.000001 27,-0.00000070,-0.00000186,-0.00000671,0.00000007,0.00000197,0.0000055 0,0.00000138,-0.00000025,0.00000111,-0.00000255,0.00000014,0.00000269, -0.00000202,0.00000288,-0.00000234,0.00000100,-0.00000139,-0.00000200, -0.00000197,-0.00000062,-0.00000038,-0.00000289,-0.00000387,0.00000145 ,0.00000188,0.00000143,-0.00000133,-0.00000221,0.00000006,0.00000998,- 0.00000411,0.00000802,-0.00000195,-0.00000401,-0.00000581,-0.00040058, 0.00051922,-0.00041982,0.00003224,-0.00044567,-0.00091474,0.00003122,0 .00000094,0.00005808,-0.00029554,-0.00034229,0.00030859,-0.00019274,0. 00002046,0.00032050,0.00035888,-0.00041075,0.00007791,-0.00000651,0.00 003933,0.00000016,0.00003509,-0.00006987,-0.00008518,-0.00002246,-0.00 002542,0.00000794,-0.00004518,0.00000793,0.00003297,-0.00000270,0.0000 0201,0.00000583,0.00000935,0.00000014,-0.00000183,-0.00000400,-0.00000 525,0.00000278,0.00000830,0.00001074,-0.00000490,-0.00001976,-0.000003 81,0.00001101,-0.00000826,0.00000309,0.00000503,-0.00000925,-0.0000061 5,0.00000397,-0.00000490,-0.00000036,0.00000243,0.00090196,-0.00427476 ,0.00429724,-0.00972178,-0.01346820,-0.01141755,-0.00033410,0.00064053 ,0.00057220,-0.17598868,-0.12785759,-0.07353313,-0.00103572,0.00248656 ,-0.00052439,0.00367702,-0.00264124,0.00151842,-0.00043164,0.00045482, -0.00020843,0.00501768,0.00183765,0.00291625,0.17948943,-0.00000888,-0 .00000923,-0.00002957,0.00003601,-0.00000788,0.00001660,-0.00008657,0. 00003938,-0.00006340,0.00010065,-0.00002411,0.00002533,0.00003175,0.00 003284,-0.00000655,-0.00002622,-0.00002901,-0.00003776,-0.00001243,0.0 0000613,0.00000997,-0.00001490,-0.00004591,-0.00002932,-0.00002238,0.0 0004974,0.00004954,0.00005835,-0.00007930,-0.00000975,0.00001041,0.000 00485,0.00000471,0.00000699,0.00000302,0.00000042,-0.00005896,-0.00001 163,-0.00002157,0.00003366,0.00002833,0.00004160,-0.00000374,-0.000004 50,-0.00000284,-0.00000549,0.00000400,-0.00000479,-0.00000422,-0.00000 020,-0.00001089,-0.00002253,0.00002089,-0.00000408,-0.00000454,-0.0000 0536,-0.00000170,0.00000288,-0.00000889,-0.00001050,-0.00001042,0.0000 1660,0.00001100,0.00000892,-0.00001633,-0.00000164,0.00000091,-0.00000 011,-0.00000159,-0.00000599,-0.00001032,0.00000018,0.00000659,0.000000 78,0.00000038,0.00000074,-0.00000213,0.00000005,0.00000274,-0.00000203 ,0.00000285,-0.00000223,0.00000112,-0.00000150,-0.00000202,-0.00000305 ,-0.00000103,-0.00000041,-0.00000232,-0.00000338,0.00000146,0.00000193 ,0.00000135,-0.00000181,-0.00000180,-0.00000005,0.00000778,-0.00000268 ,0.00000625,-0.00000189,-0.00000266,-0.00000461,-0.00034647,0.00046230 ,-0.00039172,-0.00003476,0.00007593,-0.00062193,0.00001226,-0.00001927 ,0.00001965,0.00003919,-0.00043144,0.00028512,-0.00018368,0.00001091,0 .00030221,0.00033621,-0.00039292,0.00008072,0.00000423,0.00003062,-0.0 0001391,0.00003432,-0.00001058,-0.00005234,-0.00001806,-0.00001716,0.0 0000580,-0.00002535,0.00000051,0.00001169,-0.00000185,0.00000004,0.000 00561,0.00000515,0.00000006,0.00000020,-0.00000342,0.00000256,0.000002 74,0.00000787,0.00000972,-0.00000384,-0.00001527,-0.00000281,0.0000083 1,-0.00000570,0.00000226,0.00000353,-0.00000545,-0.00000461,0.00000270 ,-0.00000365,-0.00000018,0.00000161,-0.00450716,0.00465926,0.00109219, -0.00706749,-0.00385356,-0.00671458,0.00071799,-0.00037459,0.00013992, -0.12795422,-0.16025380,-0.07656753,0.00237990,-0.00222603,0.00087931, -0.00262396,0.00491415,-0.00206806,0.00048821,-0.00067193,0.00013504,- 0.00463279,-0.00001711,-0.00022438,0.14133388,0.16054045,-0.00000614,- 0.00000394,-0.00000442,0.00000703,-0.00000201,0.00000408,-0.00000751,0 .00000648,-0.00001521,0.00001408,-0.00000616,0.00000712,0.00000415,0.0 0000339,-0.00000499,-0.00000777,-0.00000233,-0.00000031,0.00000569,0.0 0000517,0.00000926,-0.00001048,-0.00000831,-0.00000158,0.00000125,0.00 000585,-0.00002047,-0.00001259,-0.00000163,0.00001465,0.00000123,0.000 00047,-0.00000070,0.00000110,0.00000026,0.00000014,-0.00001017,-0.0000 0129,-0.00000324,0.00000995,0.00000575,0.00000067,-0.00000164,-0.00000 121,0.00000018,-0.00000021,-0.00000176,0.00000065,-0.00000027,-0.00000 286,0.00000042,-0.00000173,-0.00001005,0.00000452,-0.00000068,-0.00000 072,0.00000087,-0.00000038,-0.00000229,-0.00000124,-0.00000625,0.00002 034,0.00001438,0.00000164,-0.00000818,0.00000761,-0.00000009,-0.000000 13,-0.00000035,-0.00000120,0.00000057,-0.00000029,0.00000077,0.0000000 2,0.00000012,0.00000012,-0.00000039,-0.00000005,0.00000040,-0.00000030 ,0.00000045,-0.00000012,0.00000012,-0.00000014,-0.00000038,-0.00000083 ,-0.00000029,-0.00000004,-0.00000019,-0.00000038,0.00000015,0.00000062 ,0.00000019,-0.00000062,-0.00000003,-0.00000003,0.00000041,0.00000106, -0.00000023,-0.00000025,0.00000052,-0.00000015,-0.00005379,0.00000628, -0.00001664,0.00061344,0.00065872,0.00045443,-0.00000635,-0.00001921,0 .00000426,0.00016420,0.00000960,-0.00020470,-0.00000610,-0.00001413,0. 00001761,0.00002933,-0.00001388,0.00000622,-0.00000463,0.00000671,0.00 000799,0.00001238,0.00007071,0.00001764,-0.00000437,-0.00000249,0.0000 0045,0.00002084,-0.00000426,-0.00000751,0.00000102,-0.00000070,0.00000 168,-0.00000168,0.00000068,0.00000001,0.00000042,0.00000792,-0.0000023 5,0.00000099,0.00000024,-0.00000005,-0.00000071,-0.00000003,0.00000046 ,0.00000037,-0.00000011,-0.00000020,0.00000174,0.00000050,-0.00000105, 0.00000028,0.00000011,-0.00000016,0.00351879,0.00038125,-0.00119767,0. 01342951,0.01262339,0.01116213,0.00057482,0.00041444,-0.00090032,-0.07 389945,-0.07650298,-0.10605391,-0.00104070,0.00049841,0.00053049,0.001 94963,-0.00175414,-0.00503443,-0.00022170,0.00013507,0.00007876,-0.021 51102,-0.01985447,-0.00689672,0.07782626,0.08318986,0.10768559,-0.0000 1239,-0.00000357,-0.00000598,0.00001586,0.00000478,0.00001069,-0.00005 762,0.00002657,-0.00005222,0.00005401,-0.00001183,0.00002080,0.0000147 6,0.00001534,-0.00000906,-0.00001710,-0.00001757,-0.00002202,0.0000226 9,-0.00000007,0.00003805,-0.00001836,0.00001473,-0.00002363,0.00000906 ,-0.00004360,0.00003697,0.00003822,-0.00003095,-0.00005233,0.00000423, 0.00000218,0.00000295,0.00000293,0.00000203,0.00000118,-0.00003063,-0. 00000860,-0.00001730,0.00000984,0.00001577,0.00003025,0.00000016,-0.00 000158,-0.00000308,-0.00000424,0.00000223,-0.00000397,-0.00000292,-0.0 0000418,-0.00000634,0.00000693,-0.00000610,0.00000298,-0.00000205,-0.0 0000348,-0.00000124,-0.00000212,-0.00000314,-0.00000718,0.00001193,0.0 0005623,-0.00000890,0.00000478,-0.00001405,0.00000570,0.00000014,-0.00 000012,-0.00000050,-0.00000155,-0.00000345,0.00000080,0.00000305,0.000 00067,0.00000023,0.00000017,-0.00000076,-0.00000005,0.00000141,-0.0000 0114,0.00000153,-0.00000116,0.00000027,-0.00000053,-0.00000104,-0.0000 0063,-0.00000027,-0.00000023,-0.00000152,-0.00000213,0.00000052,0.0000 0147,0.00000055,-0.00000063,-0.00000080,-0.00000001,0.00000517,-0.0000 0094,0.00000501,-0.00000126,-0.00000244,-0.00000318,-0.00017700,0.0002 2786,-0.00019185,0.00046535,0.00057912,0.00095863,-0.00031854,0.000027 63,0.00013075,0.00005661,-0.00013389,0.00001929,-0.00009290,0.00002087 ,0.00013968,0.00015870,-0.00018921,0.00004584,0.00002015,-0.00000051,- 0.00000440,0.00000214,-0.00000893,-0.00003784,-0.00002256,-0.00000894, 0.00000313,-0.00000771,0.00000735,0.00000731,0.00000511,0.00000191,-0. 00000372,0.00000883,-0.00000538,0.00000319,-0.00000920,0.00000311,0.00 000587,0.00000390,0.00000488,-0.00000290,-0.00001043,-0.00001063,0.000 00569,-0.00000415,0.00000201,0.00000194,-0.00000374,-0.00000310,0.0000 0186,-0.00000228,-0.00000069,0.00000183,0.00005932,-0.00575900,0.00301 077,-0.00120429,-0.00015833,0.00004184,0.00321347,0.00512066,0.0229282 6,0.00004230,-0.00580856,-0.00070394,-0.00027732,0.00054450,-0.0001306 5,-0.05289210,-0.00727021,0.01366500,-0.00114189,0.00248838,-0.0009685 4,0.00512199,-0.00411276,-0.02147844,0.00011222,-0.00025361,-0.0010405 5,0.04772728,0.00000418,0.00000430,-0.00000157,-0.00000466,-0.00000596 ,-0.00000860,0.00001856,-0.00002327,0.00004463,-0.00002385,0.00000694, -0.00002263,-0.00000281,0.00000132,0.00001628,0.00001757,0.00000655,-0 .00000441,-0.00004596,-0.00000358,-0.00005254,0.00004584,-0.00001826,0 .00000475,-0.00003686,0.00009126,0.00006120,-0.00001890,0.00003172,-0. 00002192,-0.00000147,-0.00000241,-0.00000078,-0.00000170,-0.00000128,- 0.00000102,0.00001824,0.00000574,0.00001204,-0.00002029,-0.00001122,0. 00000150,0.00000321,0.00000252,-0.00000125,0.00000255,0.00000462,-0.00 000276,0.00000121,0.00000188,-0.00000074,-0.00000672,0.00000053,-0.000 00138,0.00000086,0.00000196,-0.00000259,0.00000456,0.00000284,0.000003 04,0.00000771,-0.00016110,0.00007110,-0.00000508,0.00003124,-0.0000333 8,0.00000053,-0.00000008,0.00000016,0.00000144,0.00000088,0.00000054,- 0.00000168,-0.00000013,-0.00000049,0.00000005,0.00000022,0.00000010,-0 .00000088,0.00000063,-0.00000081,0.00000032,-0.00000001,0.00000017,0.0 0000082,0.00000149,0.00000042,-0.00000009,0.00000035,0.00000077,-0.000 00022,-0.00000136,-0.00000025,0.00000192,-0.00000020,-0.00000009,-0.00 000244,-0.00000264,0.00000168,0.00000082,-0.00000024,0.00000053,0.0000 5848,-0.00002476,0.00003319,-0.00012652,0.00025378,0.00069917,-0.00005 071,-0.00020848,0.00019340,-0.00003698,0.00006709,-0.00006430,0.000010 62,0.00000794,-0.00002644,-0.00003644,0.00003763,-0.00001685,-0.000024 54,-0.00001314,0.00000901,-0.00000037,-0.00001359,0.00000637,0.0000020 1,0.00000211,-0.00000129,-0.00000289,0.00000414,-0.00000333,0.00000063 ,0.00000032,-0.00000247,0.00000280,-0.00000184,0.00000043,-0.00000191, -0.00000229,0.00000251,-0.00000147,-0.00000032,0.00000100,0.00000132,- 0.00000178,-0.00000047,-0.00000007,0.,-0.00000027,-0.00000008,0.000000 02,0.00000035,0.,-0.00000023,0.00000001,-0.00529957,0.00395395,0.00034 804,-0.00013446,-0.00100920,0.00032544,-0.00090218,0.00619462,0.013948 00,-0.00600802,0.00209646,-0.00210344,0.00056128,-0.00054964,0.0001465 1,-0.00719741,-0.05906744,-0.06064779,0.00266947,-0.00230700,0.0005587 3,0.00190794,0.00009536,-0.01969287,0.00008099,-0.00015282,-0.00092653 ,0.01229886,0.05267076,0.00002586,-0.00002744,0.00004710,-0.00005455,0 .00002730,-0.00001647,0.00011767,-0.00000945,0.00000747,-0.00010673,0. 00001911,0.00000292,-0.00004118,-0.00004965,-0.00002160,0.00001257,0.0 0003148,0.00006895,0.00007485,0.00001980,0.00004832,-0.00003254,0.0000 5360,0.00003228,0.00002394,-0.00009066,-0.00022760,-0.00009750,0.00006 926,0.00013142,-0.00000829,-0.00000315,-0.00000214,-0.00000657,-0.0000 0151,0.00000029,0.00005605,0.00000056,0.00001005,-0.00001235,-0.000018 62,-0.00006686,-0.00000055,0.00000149,0.00000614,0.00000577,-0.0000108 0,0.00000845,0.00000728,0.00001633,0.00001677,0.00001467,-0.00000464,0 .00000483,0.00000557,0.00000478,0.00000777,-0.00000936,0.00000424,0.00 001328,-0.00003719,0.00022982,-0.00005766,-0.00000623,-0.00001618,0.00 004428,-0.00000225,0.00000130,0.00000185,0.00000559,0.00000059,-0.0000 0143,-0.00000476,-0.00000207,0.00000107,-0.00000128,0.00000273,-0.0000 0012,-0.00000235,0.00000181,-0.00000273,0.00000265,-0.00000143,0.00000 181,0.00000120,0.00000154,0.00000044,0.00000058,0.00000321,0.00000392, -0.00000162,-0.00000032,-0.00000157,-0.00000027,0.00000312,0.00000012, -0.00001186,0.00000377,-0.00000954,0.00000240,0.00000485,0.00000612,0. 00049679,-0.00064486,0.00052922,-0.00069239,-0.00085462,-0.00037743,0. 00013757,0.00015592,-0.00019886,-0.00003771,0.00048275,-0.00013650,0.0 0026053,-0.00001705,-0.00042292,-0.00046836,0.00052127,-0.00008248,0.0 0000004,-0.00005053,-0.00000322,-0.00004391,-0.00002825,0.00006906,0.0 0003408,0.00002843,-0.00001001,0.00002210,-0.00000422,-0.00001637,-0.0 0000004,-0.00000216,-0.00000488,-0.00001029,0.00000197,-0.00000072,0.0 0000720,-0.00000532,-0.00000420,-0.00000893,-0.00001258,0.00000420,0.0 0002200,0.00000763,-0.00001220,0.00000859,-0.00000328,-0.00000507,0.00 000743,0.00000640,-0.00000342,0.00000499,0.00000060,-0.00000262,0.0035 6312,0.00088306,0.00041063,-0.00015506,0.00026599,0.00056742,-0.001834 92,-0.00520214,-0.01216063,-0.00110170,-0.00237507,0.00115610,-0.00010 482,0.00012688,-0.00015625,0.01415579,-0.06077314,-0.32917066,-0.00054 471,0.00079100,0.00054649,0.00312356,-0.00020569,-0.00742945,0.0001412 9,-0.00004774,-0.00051975,-0.01622416,0.06611316,0.34686792,-0.0000115 6,0.00001921,-0.00002637,0.00003689,-0.00002106,0.00001918,-0.00005104 ,0.00004745,-0.00006551,0.00006649,-0.00003193,0.00002560,0.00001103,0 .00002727,-0.00000651,-0.00001952,-0.00002890,-0.00001304,-0.00001518, 0.00002950,0.00000308,-0.00001798,-0.00007661,-0.00001422,-0.00002366, 0.00004818,0.00002705,0.00005278,-0.00007018,0.00001540,0.00000420,0.0 0000432,0.00000018,0.00000528,0.00000130,-0.00000013,-0.00004449,-0.00 000210,-0.00000995,0.00004730,0.00003897,0.00001809,-0.00000675,-0.000 00704,0.00000156,-0.00000630,0.00000389,-0.00000062,-0.00000260,-0.000 00578,-0.00000299,-0.00001652,0.00000563,-0.00000620,-0.00000115,-0.00 000643,0.00000142,0.00000430,-0.00001111,-0.00000529,-0.00002893,0.000 03351,0.00002271,0.00000988,-0.00001731,0.00000689,0.00000070,-0.00000 054,-0.00000127,-0.00000432,-0.00000099,-0.00000026,0.00000372,0.00000 075,0.00000033,0.00000089,-0.00000192,0.00000006,0.00000201,-0.0000013 9,0.00000210,-0.00000121,0.00000051,-0.00000074,-0.00000199,-0.0000044 7,-0.00000148,-0.00000033,-0.00000124,-0.00000250,0.00000147,0.0000014 9,0.00000078,-0.00000263,-0.00000302,-0.00000066,0.00001113,-0.0000007 9,0.00000415,-0.00000145,-0.00000241,-0.00000385,-0.00011853,0.0001612 1,-0.00017322,-0.00008752,0.00078093,-0.00030609,0.00000037,0.00000107 ,0.00008703,0.00004474,-0.00022945,-0.00000740,-0.00008683,0.00002201, 0.00010411,0.00013526,-0.00016473,0.00005429,0.00007556,0.00002264,0.0 0001821,0.00002037,0.00004535,0.00000148,-0.00001897,-0.00001870,0.000 00729,-0.00000848,0.00000280,0.00000516,-0.00000530,0.00000599,0.00000 337,0.00000487,-0.00000082,-0.00000011,-0.00000327,-0.00000084,-0.0000 0083,0.00000723,0.00000592,-0.00000328,-0.00000567,-0.00000043,0.00000 364,-0.00000483,0.00000092,0.00000253,-0.00000355,-0.00000268,0.000001 56,-0.00000220,-0.00000026,0.00000144,-0.00047116,0.00030933,-0.000698 50,0.00408128,-0.00272932,0.00065200,0.00103865,-0.00539260,-0.0018886 0,0.00332498,-0.00145173,-0.00134408,-0.00009308,0.00003447,-0.0000685 9,-0.00917810,-0.00735988,0.01380784,-0.00076573,-0.00023788,0.0006620 6,-0.19585880,-0.09224152,0.11672448,-0.00117705,0.00230948,-0.0003324 5,-0.00088578,0.00227243,-0.00067732,0.20004108,-0.00001472,0.00000277 ,-0.00002060,0.00002671,-0.00000645,0.00001345,-0.00004965,0.00003320, -0.00006179,0.00006223,-0.00002258,0.00002500,0.00001777,0.00001882,-0 .00000460,-0.00001783,-0.00001766,-0.00001625,-0.00001502,0.00001655,0 .00000145,-0.00001376,-0.00005737,-0.00001573,-0.00001224,0.00002950,0 .00003527,0.00004316,-0.00007113,0.00002026,0.00000840,0.00000102,0.00 000241,0.00000506,0.00000207,0.00000072,-0.00004121,-0.00000600,-0.000 01318,0.00003649,0.00002743,0.00001510,-0.00000552,-0.00000515,0.00000 019,-0.00000319,0.00000311,-0.00000113,-0.00000251,-0.00000626,-0.0000 0398,-0.00000277,-0.00000746,-0.00000077,-0.00000373,-0.00000285,-0.00 000057,0.00000174,-0.00000905,-0.00000497,-0.00001243,0.00003239,0.000 00844,0.00000720,-0.00001307,0.00000163,0.00000079,-0.00000085,-0.0000 0104,-0.00000351,-0.00000694,0.00000529,0.00000390,0.00000042,0.000000 36,0.00000050,-0.00000136,-0.00000002,0.00000175,-0.00000143,0.0000019 1,-0.00000124,0.00000080,-0.00000090,-0.00000142,-0.00000340,-0.000001 15,-0.00000030,-0.00000119,-0.00000214,0.00000120,0.00000141,0.0000008 3,-0.00000223,-0.00000108,-0.00000002,0.00000727,-0.00000056,0.0000040 2,-0.00000094,-0.00000186,-0.00000313,-0.00023135,0.00030859,-0.000173 24,0.00055676,-0.00058143,0.00026818,-0.00005216,-0.00003120,-0.000012 07,-0.00006658,-0.00018496,0.00010323,-0.00006592,0.00000075,0.0001503 3,0.00016824,-0.00022216,0.00003244,-0.00004513,0.00009206,-0.00001227 ,0.00004127,-0.00000839,-0.00002715,-0.00000858,-0.00000444,0.00000398 ,-0.00001421,-0.00000411,0.00000938,0.00000027,-0.00000516,-0.00000122 ,0.00000277,0.00000049,0.00000031,0.00000196,0.00000583,0.00000123,0.0 0000322,0.00000454,-0.00000267,-0.00001375,-0.00000149,0.00000774,-0.0 0000252,0.00000181,0.00000170,-0.00000252,-0.00000272,0.00000122,-0.00 000197,-0.00000002,0.00000095,0.00055911,-0.00071310,-0.00042097,-0.00 299779,0.00458248,-0.00285811,-0.00543665,0.00228233,-0.00312267,0.004 92237,0.00717345,-0.00564948,0.00036835,0.00005674,-0.00026746,-0.0132 2773,-0.00256958,0.01261238,-0.00044123,-0.00039812,0.00061264,-0.0924 9889,-0.09656965,0.06358245,0.00215839,-0.00222011,0.00109300,0.002414 83,-0.00199686,0.00057683,0.10388954,0.09107864,0.00000835,-0.00003510 ,0.00003258,-0.00004007,0.00003174,-0.00001554,0.00004063,-0.00003386, 0.00001647,-0.00004952,0.00001900,-0.00000647,-0.00001655,-0.00001365, 0.00000206,0.00001488,0.00001090,0.00002185,-0.00000747,0.00000649,-0. 00001223,0.00001089,-0.00000590,0.00001557,0.00000143,-0.00001655,-0.0 0002499,-0.00001172,0.00004417,0.00003214,-0.00000583,-0.00000078,0.00 000022,-0.00000465,-0.00000008,0.00000194,0.00003798,-0.00000471,-0.00 000163,-0.00000559,-0.00000589,-0.00002330,0.,0.00000058,0.00000279,0. 00000168,-0.00000029,0.00000326,0.00000215,0.00000516,0.00000513,0.000 02828,-0.00000678,0.00000203,0.00000235,0.00000181,0.00000157,0.000001 96,0.00000350,0.00000588,0.00000019,-0.00000097,-0.00000907,-0.0000034 2,0.00001174,0.00000063,-0.00000138,0.00000058,0.00000139,0.00000310,0 .00000244,-0.00000285,-0.00000323,-0.00000045,-0.00000042,-0.00000099, 0.00000213,-0.00000029,-0.00000135,0.00000095,-0.00000164,0.00000107,- 0.00000062,0.00000067,0.00000076,0.00000040,0.00000018,0.00000017,0.00 000123,0.00000156,-0.00000040,-0.00000109,-0.00000065,0.00000048,-0.00 000006,-0.00000025,-0.00000061,0.00000197,-0.00000288,0.00000078,0.000 00097,0.00000190,0.00017854,-0.00020133,0.00017318,-0.00021228,0.00011 730,0.00011002,-0.00005187,-0.00000656,0.00003328,0.00002250,0.0001554 9,-0.00005271,0.00007117,-0.00001042,-0.00012843,-0.00014514,0.0001719 8,-0.00003783,0.00003918,0.00000112,-0.00000034,-0.00001282,0.00001555 ,0.00003431,0.00000556,0.00000535,-0.00000166,0.00000989,-0.00000038,- 0.00000917,-0.00000113,0.00000207,-0.00000189,-0.00000306,0.00000033,0 .00000017,0.00000159,-0.00000206,-0.00000146,-0.00000268,-0.00000389,0 .00000160,0.00000823,0.00000223,-0.00000448,0.00000225,-0.00000124,-0. 00000147,0.00000250,0.00000213,-0.00000100,0.00000167,0.00000012,-0.00 000074,-0.00067150,-0.00046895,-0.00073531,0.00034264,-0.00305770,-0.0 0479312,-0.00147554,-0.00297791,0.00008520,0.02268757,0.01386984,-0.01 111401,0.00109247,0.00068491,-0.00073021,-0.01058576,-0.00667272,0.011 10427,-0.00057160,-0.00028678,0.00036674,0.11690164,0.06348245,-0.1514 2955,-0.00089367,0.00061609,0.00085654,-0.00012168,0.00103903,0.000508 69,-0.12662300,-0.06649502,0.15572178\\-0.00000083,0.00000170,0.000000 07,0.00000074,0.00000134,0.00000135,0.00000096,-0.00000228,-0.00000108 ,0.00000074,0.00000075,0.00000124,-0.00000126,-0.00000229,-0.00000181, 0.00000388,0.00000161,-0.00000222,-0.00000141,-0.00000194,0.00000243,- 0.00000190,-0.00000351,0.00000561,-0.00000109,-0.00000248,-0.00000021, 0.00000005,-0.00000028,0.00000066,-0.00000041,-0.00000085,0.00000031,- 0.00000088,-0.00000002,0.00000094,-0.00000167,-0.00000020,-0.00000002, -0.00000083,0.00000084,0.00000234,-0.00000093,-0.00000190,0.00000004,- 0.00000170,0.00000194,-0.00000053,-0.00000023,-0.00000061,-0.00000035, 0.00000041,-0.00000021,-0.00000011,-0.00000227,0.00000263,-0.00000147, -0.00000208,0.00000071,0.00000085,-0.00000015,0.00000017,0.00000094,-0 .00000117,-0.00000021,0.00000022,-0.00000022,-0.00000038,0.00000040,-0 .00000020,-0.00000045,0.00000020,-0.00000011,-0.00000037,-0.00000018,- 0.00000056,-0.00000006,0.00000057,-0.00000034,0.00000007,0.00000019,0. 00000012,0.00000044,0.00000022,0.00000224,0.00000113,-0.00000115,-0.00 000043,-0.00000127,0.00000531,-0.00000359,0.00000395,0.00000039,0.0000 0469,0.00000455,-0.00000410,0.00000028,-0.00001082,-0.00000064,-0.0000 0023,-0.00000071,0.00000775,0.00000030,0.00000210,-0.00000001,0.000000 29,-0.00000015,-0.00000047,0.00000017,0.00000010,-0.00000166,-0.000000 82,0.00000285,0.00000078,-0.00000043,0.00000064,0.00000135,0.00000147, 0.00000123,-0.00000035,0.00000193,0.00000066,-0.00000246,-0.00001173,0 .00000817,0.00000788,0.00001239,-0.00001202,-0.00000876,0.00000412,0.0 0000907,-0.00000080,-0.00000568,-0.00000507,0.00000154,0.00000014,-0.0 0000980,-0.00000139,-0.00001170,0.00001496,0.00000797,-0.00000902,0.00 001292,0.00000188,0.00001327,-0.00000547,-0.00000835,0.00000831,-0.000 01454,-0.00000624,0.00000030,0.00001110,0.00000095,0.00000145,-0.00000 073,-0.00000102,0.00000047,0.00000044,-0.00000208,0.00000086,-0.000000 12,-0.00000278,0.00000094,-0.00000183,0.00000016,0.00000068,-0.0000009 6,-0.00000206,0.00000090,-0.00000027,-0.00000179,0.00000047,-0.0000011 6,0.00000008,0.00000205,0.00000124,0.00000074,-0.00000006,-0.00000174, -0.00000088,-0.00000040,-0.00000125,-0.00000140,0.00000019,-0.00000035 ,0.00000097,-0.00000045,-0.00000102,0.00000005\\\@ Writing a WFN file to "a.wfn" THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 6 days 9 hours 43 minutes 33.4 seconds. File lengths (MBytes): RWF= 3467 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 06:20:22 2013.