Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81194/Gau-24856.inp" -scrdir="/home/rzepa/run/81194/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24857. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5473635.cx1b/rwf ---------------------------------------------------------------------- # opt=(Calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 0 1.26102 -2.23184 0.80423 8 0 1.98966 -2.48915 -0.38792 6 0 -0.11137 -1.74807 0.32034 8 0 0.00071 -1.73262 -1.07909 6 0 -1.89371 0.04989 0.27376 8 0 -2.49535 1.07672 1.02632 6 0 -2.91779 -1.08542 0.35567 8 0 -3.44299 -0.89591 1.65841 6 0 -2.35811 -2.48127 0.17086 8 0 -1.08426 -2.66971 0.76966 6 0 0.52615 -4.07497 -1.507 6 0 1.67411 -2.20166 -2.7384 6 0 1.04885 -2.6443 -1.43472 6 0 -3.51088 0.50628 1.86833 6 0 -4.85949 1.05793 1.42511 6 0 -3.20611 0.79205 3.32377 1 0 1.78124 -1.46419 1.37408 1 0 1.14059 -3.13527 1.40621 1 0 -1.75394 0.38387 -0.75307 1 0 -3.7036 -0.93082 -0.39509 1 0 -3.02366 -3.20788 0.63546 1 0 -2.29719 -2.69483 -0.90039 1 0 -0.24507 -4.14789 -2.27651 1 0 0.09597 -4.38113 -0.55368 1 0 1.34525 -4.74905 -1.76429 1 0 0.92548 -2.21064 -3.53233 1 0 2.47595 -2.88944 -3.01096 1 0 2.09443 -1.19932 -2.65119 1 0 -4.86119 2.14626 1.51333 1 0 -5.65603 0.65265 2.05254 1 0 -5.05848 0.79685 0.38372 1 0 -3.23036 1.86902 3.50227 1 0 -2.21446 0.40724 3.55699 1 0 -3.95307 0.31579 3.96263 8 0 -0.3866 -0.2927 2.17976 6 0 1.9289 1.95826 -0.15846 6 0 1.1375 1.23287 -1.00635 6 0 -0.54236 -0.37622 0.86916 8 0 0.48184 0.64055 0.8579 1 0 1.47448 0.25879 -1.33154 1 0 1.6185 2.96991 0.08764 6 0 3.16596 1.52593 0.45841 6 0 3.84203 2.42954 1.29001 6 0 3.70984 0.24635 0.26289 6 0 5.03102 2.07053 1.90804 1 0 3.42701 3.41898 1.44888 6 0 4.89275 -0.11015 0.88669 1 0 3.20121 -0.48544 -0.35421 6 0 5.55761 0.79956 1.70787 1 0 5.54388 2.77902 2.54736 1 0 5.30062 -1.10272 0.73582 1 0 6.48436 0.51429 2.1921 6 0 -0.00329 1.78155 -1.74832 6 0 -0.41185 1.13121 -2.91621 6 0 -0.724 2.89692 -1.30846 6 0 -1.50678 1.59017 -3.63656 1 0 0.12528 0.25148 -3.25062 6 0 -1.81912 3.35178 -2.02647 1 0 -0.45638 3.38889 -0.3809 6 0 -2.21445 2.70108 -3.19241 1 0 -1.8118 1.07468 -4.53972 1 0 -2.37659 4.20935 -1.66832 1 0 -3.07528 3.05588 -3.74717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 199 maximum allowed number of steps= 378. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261022 2.231845 -0.804228 2 8 0 1.989663 2.489145 0.387917 3 6 0 -0.111372 1.748072 -0.320340 4 8 0 0.000708 1.732616 1.079093 5 6 0 -1.893710 -0.049892 -0.273761 6 8 0 -2.495348 -1.076724 -1.026316 7 6 0 -2.917794 1.085422 -0.355665 8 8 0 -3.442985 0.895907 -1.658410 9 6 0 -2.358105 2.481268 -0.170864 10 8 0 -1.084256 2.669706 -0.769663 11 6 0 0.526153 4.074966 1.506995 12 6 0 1.674109 2.201655 2.738396 13 6 0 1.048852 2.644302 1.434724 14 6 0 -3.510877 -0.506278 -1.868326 15 6 0 -4.859487 -1.057931 -1.425110 16 6 0 -3.206108 -0.792051 -3.323768 17 1 0 1.781237 1.464194 -1.374075 18 1 0 1.140587 3.135274 -1.406211 19 1 0 -1.753938 -0.383873 0.753065 20 1 0 -3.703603 0.930817 0.395088 21 1 0 -3.023655 3.207883 -0.635458 22 1 0 -2.297188 2.694829 0.900386 23 1 0 -0.245067 4.147894 2.276511 24 1 0 0.095965 4.381133 0.553681 25 1 0 1.345248 4.749053 1.764293 26 1 0 0.925483 2.210637 3.532334 27 1 0 2.475952 2.889436 3.010960 28 1 0 2.094428 1.199324 2.651187 29 1 0 -4.861187 -2.146262 -1.513334 30 1 0 -5.656029 -0.652651 -2.052536 31 1 0 -5.058476 -0.796847 -0.383719 32 1 0 -3.230359 -1.869022 -3.502268 33 1 0 -2.214457 -0.407244 -3.556994 34 1 0 -3.953065 -0.315792 -3.962632 35 8 0 -0.386600 0.292697 -2.179759 36 6 0 1.928895 -1.958258 0.158464 37 6 0 1.137500 -1.232870 1.006346 38 6 0 -0.542361 0.376217 -0.869155 39 8 0 0.481840 -0.640549 -0.857902 40 1 0 1.474484 -0.258793 1.331539 41 1 0 1.618496 -2.969914 -0.087640 42 6 0 3.165958 -1.525931 -0.458408 43 6 0 3.842034 -2.429544 -1.290009 44 6 0 3.709836 -0.246345 -0.262888 45 6 0 5.031023 -2.070528 -1.908037 46 1 0 3.427011 -3.418978 -1.448879 47 6 0 4.892754 0.110154 -0.886689 48 1 0 3.201209 0.485435 0.354212 49 6 0 5.557605 -0.799562 -1.707874 50 1 0 5.543881 -2.779024 -2.547358 51 1 0 5.300618 1.102724 -0.735821 52 1 0 6.484357 -0.514288 -2.192103 53 6 0 -0.003289 -1.781551 1.748317 54 6 0 -0.411845 -1.131205 2.916208 55 6 0 -0.724003 -2.896922 1.308455 56 6 0 -1.506778 -1.590174 3.636562 57 1 0 0.125280 -0.251477 3.250620 58 6 0 -1.819120 -3.351783 2.026467 59 1 0 -0.456378 -3.388889 0.380900 60 6 0 -2.214452 -2.701083 3.192412 61 1 0 -1.811795 -1.074682 4.539720 62 1 0 -2.376594 -4.209350 1.668323 63 1 0 -3.075276 -3.055876 3.747171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1698365 0.1135252 0.1049547 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 3827.2822438286 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 = 3827.2178743391 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.53D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44907483. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3848. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 3866 2148. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3848. Iteration 1 A^-1*A deviation from orthogonality is 5.36D-15 for 3851 2185. Error on total polarization charges = 0.01511 SCF Done: E(RwB97XD) = -1535.15594141 A.U. after 16 cycles NFock= 16 Conv=0.95D-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 0.12398909D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 187 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 8.96D-02 7.09D-02. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 6.57D-03 1.48D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.11D-04 2.38D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.46D-06 1.98D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.78D-08 2.02D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 1.22D-10 1.81D-06. 176 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 8.20D-13 1.31D-07. 64 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 5.88D-15 5.62D-09. 16 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.55D-15 2.32D-09. 11 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 2.10D-15 2.57D-09. 2 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 7.75D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 1386 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30469 -19.27339 -19.26552 -19.26537 -19.25788 Alpha occ. eigenvalues -- -19.25337 -19.24680 -10.40157 -10.39800 -10.39034 Alpha occ. eigenvalues -- -10.38983 -10.34506 -10.34081 -10.33970 -10.33793 Alpha occ. eigenvalues -- -10.33527 -10.33031 -10.31540 -10.31175 -10.30617 Alpha occ. eigenvalues -- -10.30405 -10.30304 -10.29946 -10.29940 -10.29882 Alpha occ. eigenvalues -- -10.29831 -10.29710 -10.29634 -10.29605 -10.28126 Alpha occ. eigenvalues -- -10.27360 -10.27071 -10.26591 -1.23000 -1.20732 Alpha occ. eigenvalues -- -1.18656 -1.15966 -1.11035 -1.10353 -1.02313 Alpha occ. eigenvalues -- -0.98451 -0.97738 -0.92586 -0.92069 -0.91409 Alpha occ. eigenvalues -- -0.88012 -0.86438 -0.85976 -0.85274 -0.83694 Alpha occ. eigenvalues -- -0.82938 -0.80753 -0.79843 -0.79301 -0.75397 Alpha occ. eigenvalues -- -0.74088 -0.72858 -0.71982 -0.71611 -0.69916 Alpha occ. eigenvalues -- -0.69010 -0.67829 -0.66555 -0.66457 -0.63241 Alpha occ. eigenvalues -- -0.62390 -0.62064 -0.61552 -0.60840 -0.58951 Alpha occ. eigenvalues -- -0.58657 -0.57701 -0.57248 -0.56812 -0.55675 Alpha occ. eigenvalues -- -0.55585 -0.55167 -0.54547 -0.54136 -0.53853 Alpha occ. eigenvalues -- -0.53485 -0.53184 -0.52130 -0.51742 -0.51653 Alpha occ. eigenvalues -- -0.51517 -0.50433 -0.50340 -0.48879 -0.48596 Alpha occ. eigenvalues -- -0.48289 -0.48196 -0.48001 -0.47715 -0.47519 Alpha occ. eigenvalues -- -0.47407 -0.46209 -0.45887 -0.45462 -0.45162 Alpha occ. eigenvalues -- -0.44839 -0.44700 -0.44078 -0.43820 -0.43678 Alpha occ. eigenvalues -- -0.43534 -0.42868 -0.42677 -0.41579 -0.41150 Alpha occ. eigenvalues -- -0.39087 -0.37973 -0.37077 -0.36859 -0.35819 Alpha occ. eigenvalues -- -0.35348 -0.34766 -0.34515 -0.34284 -0.32721 Alpha occ. eigenvalues -- -0.29253 Alpha virt. eigenvalues -- -0.06025 -0.00269 0.04732 0.04946 0.06814 Alpha virt. eigenvalues -- 0.10958 0.11846 0.12151 0.12719 0.13342 Alpha virt. eigenvalues -- 0.14073 0.14339 0.15173 0.15933 0.16133 Alpha virt. eigenvalues -- 0.16382 0.16797 0.16888 0.17306 0.17566 Alpha virt. eigenvalues -- 0.18003 0.18370 0.18890 0.19213 0.19510 Alpha virt. eigenvalues -- 0.20307 0.20480 0.20704 0.20913 0.21401 Alpha virt. eigenvalues -- 0.21639 0.22027 0.22148 0.22533 0.22731 Alpha virt. eigenvalues -- 0.23171 0.23527 0.23791 0.24107 0.25047 Alpha virt. eigenvalues -- 0.25287 0.25877 0.26110 0.26683 0.27610 Alpha virt. eigenvalues -- 0.28377 0.28605 0.29370 0.30276 0.30854 Alpha virt. eigenvalues -- 0.31054 0.31603 0.31736 0.32095 0.32827 Alpha virt. eigenvalues -- 0.33492 0.34488 0.34766 0.35143 0.35466 Alpha virt. eigenvalues -- 0.36143 0.36394 0.36667 0.36696 0.37182 Alpha virt. eigenvalues -- 0.37873 0.37972 0.38692 0.39081 0.39415 Alpha virt. eigenvalues -- 0.40184 0.40739 0.41101 0.41766 0.42024 Alpha virt. eigenvalues -- 0.43272 0.44218 0.44611 0.45474 0.45947 Alpha virt. eigenvalues -- 0.46728 0.46993 0.47443 0.47623 0.47828 Alpha virt. eigenvalues -- 0.48520 0.48689 0.48719 0.49541 0.49688 Alpha virt. eigenvalues -- 0.50030 0.50412 0.50991 0.51100 0.51561 Alpha virt. eigenvalues -- 0.51899 0.51976 0.52306 0.52493 0.52914 Alpha virt. eigenvalues -- 0.53446 0.54038 0.54231 0.54641 0.55050 Alpha virt. eigenvalues -- 0.55189 0.55824 0.56448 0.56912 0.57356 Alpha virt. eigenvalues -- 0.58163 0.58394 0.58646 0.59448 0.59633 Alpha virt. eigenvalues -- 0.60190 0.60779 0.60890 0.61442 0.62080 Alpha virt. eigenvalues -- 0.62175 0.62383 0.62747 0.64010 0.64726 Alpha virt. eigenvalues -- 0.64980 0.65367 0.65736 0.65825 0.66470 Alpha virt. eigenvalues -- 0.66665 0.66862 0.67202 0.67509 0.67615 Alpha virt. eigenvalues -- 0.68019 0.68517 0.68563 0.68899 0.69193 Alpha virt. eigenvalues -- 0.69637 0.69755 0.70036 0.70378 0.70716 Alpha virt. eigenvalues -- 0.71232 0.71544 0.71710 0.71899 0.72217 Alpha virt. eigenvalues -- 0.72519 0.73145 0.73505 0.74300 0.74598 Alpha virt. eigenvalues -- 0.75767 0.76535 0.76826 0.77505 0.77601 Alpha virt. eigenvalues -- 0.78951 0.79662 0.80017 0.80368 0.80687 Alpha virt. eigenvalues -- 0.81037 0.81478 0.82447 0.82614 0.83218 Alpha virt. eigenvalues -- 0.84682 0.86088 0.86588 0.86948 0.87510 Alpha virt. eigenvalues -- 0.88650 0.89141 0.89677 0.90517 0.90804 Alpha virt. eigenvalues -- 0.90946 0.91731 0.92235 0.93091 0.94163 Alpha virt. eigenvalues -- 0.95095 0.95652 0.96225 0.96551 0.96913 Alpha virt. eigenvalues -- 0.97307 0.98302 0.98766 0.99495 1.00746 Alpha virt. eigenvalues -- 1.01037 1.01364 1.01585 1.01857 1.03728 Alpha virt. eigenvalues -- 1.04234 1.04845 1.05548 1.07048 1.07689 Alpha virt. eigenvalues -- 1.08393 1.09179 1.09411 1.10296 1.11271 Alpha virt. eigenvalues -- 1.11770 1.12155 1.12587 1.13130 1.13422 Alpha virt. eigenvalues -- 1.14223 1.14582 1.15603 1.15679 1.16876 Alpha virt. eigenvalues -- 1.17013 1.17478 1.17882 1.18943 1.19397 Alpha virt. eigenvalues -- 1.19829 1.20404 1.21161 1.22340 1.23107 Alpha virt. eigenvalues -- 1.23305 1.23715 1.25186 1.26529 1.27079 Alpha virt. eigenvalues -- 1.27912 1.28777 1.30383 1.31522 1.32234 Alpha virt. eigenvalues -- 1.32672 1.33787 1.34302 1.35522 1.36378 Alpha virt. eigenvalues -- 1.37570 1.38142 1.38645 1.40457 1.42631 Alpha virt. eigenvalues -- 1.43507 1.44910 1.45223 1.45792 1.46958 Alpha virt. eigenvalues -- 1.47145 1.48252 1.49008 1.49613 1.50582 Alpha virt. eigenvalues -- 1.51087 1.51805 1.52362 1.53221 1.53547 Alpha virt. eigenvalues -- 1.53910 1.54452 1.54605 1.54875 1.55130 Alpha virt. eigenvalues -- 1.55414 1.56051 1.57042 1.57552 1.57796 Alpha virt. eigenvalues -- 1.58317 1.58496 1.59017 1.59772 1.60397 Alpha virt. eigenvalues -- 1.61054 1.61706 1.62212 1.62479 1.62586 Alpha virt. eigenvalues -- 1.63131 1.63439 1.63813 1.64152 1.64837 Alpha virt. eigenvalues -- 1.65178 1.65521 1.66501 1.66843 1.67006 Alpha virt. eigenvalues -- 1.67410 1.67694 1.68252 1.69220 1.69654 Alpha virt. eigenvalues -- 1.70206 1.70629 1.70854 1.71070 1.71782 Alpha virt. eigenvalues -- 1.72252 1.72719 1.73138 1.73873 1.74056 Alpha virt. eigenvalues -- 1.75251 1.75970 1.76726 1.76963 1.77330 Alpha virt. eigenvalues -- 1.77933 1.78170 1.78659 1.79643 1.80423 Alpha virt. eigenvalues -- 1.80951 1.81818 1.82064 1.82317 1.82524 Alpha virt. eigenvalues -- 1.83296 1.83975 1.84661 1.84806 1.85388 Alpha virt. eigenvalues -- 1.85497 1.86277 1.87120 1.87344 1.87845 Alpha virt. eigenvalues -- 1.88829 1.89037 1.89698 1.91110 1.91589 Alpha virt. eigenvalues -- 1.92176 1.92604 1.93639 1.94262 1.94952 Alpha virt. eigenvalues -- 1.95772 1.96242 1.97210 1.97623 1.98001 Alpha virt. eigenvalues -- 1.98204 1.98573 1.98803 1.99289 1.99558 Alpha virt. eigenvalues -- 1.99974 2.00101 2.00451 2.00863 2.00969 Alpha virt. eigenvalues -- 2.01607 2.02026 2.02129 2.03123 2.03415 Alpha virt. eigenvalues -- 2.04008 2.04899 2.05832 2.06496 2.07102 Alpha virt. eigenvalues -- 2.07802 2.07952 2.08980 2.10059 2.10719 Alpha virt. eigenvalues -- 2.11731 2.12747 2.14938 2.15578 2.16425 Alpha virt. eigenvalues -- 2.16501 2.17562 2.18315 2.19760 2.19939 Alpha virt. eigenvalues -- 2.22018 2.22282 2.23571 2.24361 2.25323 Alpha virt. eigenvalues -- 2.26190 2.26535 2.27366 2.28148 2.29162 Alpha virt. eigenvalues -- 2.29887 2.31384 2.33088 2.33913 2.34509 Alpha virt. eigenvalues -- 2.35834 2.36505 2.37533 2.38405 2.39308 Alpha virt. eigenvalues -- 2.39488 2.39834 2.41429 2.41627 2.42474 Alpha virt. eigenvalues -- 2.42648 2.43373 2.43652 2.44037 2.45378 Alpha virt. eigenvalues -- 2.45626 2.46811 2.46940 2.47929 2.49489 Alpha virt. eigenvalues -- 2.49919 2.50296 2.51529 2.52473 2.53188 Alpha virt. eigenvalues -- 2.53709 2.54455 2.55836 2.56416 2.57283 Alpha virt. eigenvalues -- 2.58139 2.58454 2.60465 2.60976 2.61553 Alpha virt. eigenvalues -- 2.62805 2.63355 2.63647 2.64381 2.65088 Alpha virt. eigenvalues -- 2.65337 2.65515 2.66556 2.66747 2.67333 Alpha virt. eigenvalues -- 2.68344 2.68870 2.69064 2.69659 2.69858 Alpha virt. eigenvalues -- 2.70021 2.70787 2.71031 2.71382 2.71947 Alpha virt. eigenvalues -- 2.72475 2.73121 2.74112 2.74417 2.74526 Alpha virt. eigenvalues -- 2.75028 2.75728 2.76979 2.77661 2.77807 Alpha virt. eigenvalues -- 2.79106 2.80055 2.81180 2.82128 2.83047 Alpha virt. eigenvalues -- 2.84279 2.85043 2.85181 2.85738 2.86321 Alpha virt. eigenvalues -- 2.86673 2.87845 2.88809 2.90417 2.91027 Alpha virt. eigenvalues -- 2.91887 2.92005 2.93049 2.93418 2.94179 Alpha virt. eigenvalues -- 2.94733 2.94889 2.95600 2.96273 2.96810 Alpha virt. eigenvalues -- 2.97074 2.98033 2.99379 3.00187 3.00484 Alpha virt. eigenvalues -- 3.00612 3.01390 3.02502 3.02819 3.04457 Alpha virt. eigenvalues -- 3.05292 3.06182 3.07347 3.08280 3.08690 Alpha virt. eigenvalues -- 3.09512 3.11525 3.13177 3.13879 3.14959 Alpha virt. eigenvalues -- 3.17012 3.17924 3.18396 3.19082 3.19263 Alpha virt. eigenvalues -- 3.19811 3.20536 3.21251 3.21536 3.23839 Alpha virt. eigenvalues -- 3.24994 3.26191 3.26842 3.28059 3.29283 Alpha virt. eigenvalues -- 3.29970 3.30289 3.31363 3.33039 3.33798 Alpha virt. eigenvalues -- 3.34910 3.36326 3.37912 3.39279 3.39958 Alpha virt. eigenvalues -- 3.40842 3.42243 3.44013 3.45159 3.45487 Alpha virt. eigenvalues -- 3.45890 3.46873 3.48720 3.50137 3.51491 Alpha virt. eigenvalues -- 3.52770 3.54452 3.56634 3.59348 3.60499 Alpha virt. eigenvalues -- 3.61088 3.62406 3.63290 3.64195 3.69594 Alpha virt. eigenvalues -- 3.73667 3.75965 3.77094 3.81875 3.87554 Alpha virt. eigenvalues -- 3.87823 3.88063 3.89175 3.90114 3.91884 Alpha virt. eigenvalues -- 3.92658 3.93038 3.94926 3.95804 4.00670 Alpha virt. eigenvalues -- 4.02567 4.04640 4.06229 4.07493 4.09142 Alpha virt. eigenvalues -- 4.10677 4.11757 4.12905 4.13182 4.14603 Alpha virt. eigenvalues -- 4.20251 4.21878 4.22471 4.23724 4.24459 Alpha virt. eigenvalues -- 4.24930 4.27231 4.27904 4.28926 4.32000 Alpha virt. eigenvalues -- 4.33678 4.38156 4.38742 4.44121 4.44712 Alpha virt. eigenvalues -- 4.46097 4.68000 4.93337 4.93809 5.04062 Alpha virt. eigenvalues -- 5.10297 5.15531 5.16850 5.17910 5.19579 Alpha virt. eigenvalues -- 5.22228 5.25474 5.27745 5.34725 5.42227 Alpha virt. eigenvalues -- 5.43509 5.45449 5.50561 5.56054 5.65468 Alpha virt. eigenvalues -- 5.69496 5.79389 5.86775 5.94341 5.97201 Alpha virt. eigenvalues -- 23.64034 23.73956 23.76896 23.80376 23.81305 Alpha virt. eigenvalues -- 23.86032 23.96164 23.97815 24.00165 24.01179 Alpha virt. eigenvalues -- 24.03233 24.04542 24.05210 24.05640 24.06420 Alpha virt. eigenvalues -- 24.07268 24.08257 24.08359 24.08836 24.18590 Alpha virt. eigenvalues -- 24.19793 24.23487 24.23800 24.25605 24.32234 Alpha virt. eigenvalues -- 24.32794 49.99909 50.06368 50.07654 50.08505 Alpha virt. eigenvalues -- 50.12147 50.13630 50.15542 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.042834 2 O -0.379743 3 C 0.079791 4 O -0.365729 5 C 0.021357 6 O -0.390033 7 C -0.038406 8 O -0.382096 9 C 0.016450 10 O -0.375813 11 C -0.243906 12 C -0.291169 13 C 0.110534 14 C 0.147465 15 C -0.243272 16 C -0.266325 17 H 0.152300 18 H 0.147959 19 H 0.184755 20 H 0.149171 21 H 0.143956 22 H 0.146237 23 H 0.135490 24 H 0.132119 25 H 0.132968 26 H 0.148580 27 H 0.145542 28 H 0.136623 29 H 0.127154 30 H 0.124564 31 H 0.119115 32 H 0.121269 33 H 0.128496 34 H 0.122657 35 O -0.389832 36 C -0.004373 37 C -0.122312 38 C 0.426108 39 O -0.336596 40 H 0.162918 41 H 0.151523 42 C -0.050175 43 C -0.071910 44 C -0.095724 45 C -0.125208 46 H 0.135025 47 C -0.134110 48 H 0.152358 49 C -0.095059 50 H 0.137034 51 H 0.132849 52 H 0.139140 53 C -0.056309 54 C -0.113453 55 C -0.104179 56 C -0.116240 57 H 0.139778 58 C -0.110456 59 H 0.127773 60 C -0.117405 61 H 0.131143 62 H 0.132807 63 H 0.133992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343093 2 O -0.379743 3 C 0.079791 4 O -0.365729 5 C 0.206111 6 O -0.390033 7 C 0.110765 8 O -0.382096 9 C 0.306643 10 O -0.375813 11 C 0.156672 12 C 0.139576 13 C 0.110534 14 C 0.147465 15 C 0.127561 16 C 0.106098 35 O -0.389832 36 C 0.147150 37 C 0.040606 38 C 0.426108 39 O -0.336596 42 C -0.050175 43 C 0.063115 44 C 0.056634 45 C 0.011825 47 C -0.001261 49 C 0.044080 53 C -0.056309 54 C 0.026325 55 C 0.023594 56 C 0.014904 58 C 0.022351 60 C 0.016587 APT charges: 1 1 C -0.729842 2 O -0.135010 3 C 0.138759 4 O -0.190073 5 C -0.007812 6 O -0.174482 7 C -0.486027 8 O -0.139702 9 C -1.147717 10 O -0.199874 11 C -1.412830 12 C -1.177138 13 C -0.088995 14 C -0.119062 15 C -1.451301 16 C -1.177097 17 H 0.224059 18 H 0.634124 19 H 0.272742 20 H 0.552000 21 H 0.846199 22 H 0.341800 23 H 0.437837 24 H 0.271138 25 H 0.787646 26 H 0.435866 27 H 0.825068 28 H 0.070265 29 H 0.468173 30 H 0.879865 31 H 0.200725 32 H 0.505518 33 H -0.081989 34 H 0.850604 35 O -0.151608 36 C -0.448988 37 C -0.220867 38 C 0.018598 39 O -0.179801 40 H 0.227416 41 H 0.537111 42 C -0.346280 43 C -0.617293 44 C -0.375421 45 C -0.687319 46 H 0.487550 47 C -0.453648 48 H -0.046220 49 C -0.795656 50 H 1.168326 51 H 0.629999 52 H 1.245519 53 C -0.313006 54 C -0.505580 55 C -0.522561 56 C -0.584913 57 H 0.261687 58 C -0.588606 59 H 0.311021 60 C -0.712002 61 H 0.776272 62 H 0.809421 63 H 1.053410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.128342 2 O -0.135010 3 C 0.138759 4 O -0.190073 5 C 0.264929 6 O -0.174482 7 C 0.065973 8 O -0.139702 9 C 0.040282 10 O -0.199874 11 C 0.083791 12 C 0.154062 13 C -0.088995 14 C -0.119062 15 C 0.097463 16 C 0.097037 35 O -0.151608 36 C 0.088123 37 C 0.006548 38 C 0.018598 39 O -0.179801 42 C -0.346280 43 C -0.129744 44 C -0.421641 45 C 0.481008 47 C 0.176351 49 C 0.449863 53 C -0.313006 54 C -0.243892 55 C -0.211541 56 C 0.191359 58 C 0.220815 60 C 0.341408 Electronic spatial extent (au): = 12469.9351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8956 Y= -1.2273 Z= 6.4057 Tot= 6.7921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.3923 YY= -176.5813 ZZ= -190.5674 XY= -0.0252 XZ= -14.6076 YZ= 12.4647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4547 YY= 1.2657 ZZ= -12.7204 XY= -0.0252 XZ= -14.6076 YZ= 12.4647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.4846 YYY= 4.9246 ZZZ= 37.9286 XYY= -2.0145 XXY= -19.4252 XXZ= -46.6953 XZZ= -9.8079 YZZ= 14.4759 YYZ= -1.8725 XYZ= 23.3314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7737.6082 YYYY= -4328.5245 ZZZZ= -3611.8701 XXXY= 27.0377 XXXZ= -341.5412 YYYX= 4.5082 YYYZ= 150.1830 ZZZX= -47.6527 ZZZY= 102.1502 XXYY= -2025.4393 XXZZ= -1834.9676 YYZZ= -1347.3819 XXYZ= 115.1464 YYXZ= -91.7408 ZZXY= 67.2121 N-N= 3.827217874339D+03 E-N=-1.124252798611D+04 KE= 1.529587736304D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 396.846 -4.878 348.437 -19.472 -3.110 366.133 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001638 0.000006850 0.000003977 2 8 0.000006019 -0.000006891 0.000003837 3 6 0.000009581 0.000004032 0.000000120 4 8 0.000007019 -0.000002207 0.000006515 5 6 0.000005920 0.000009700 -0.000006098 6 8 -0.000004190 -0.000003919 0.000002963 7 6 -0.000010353 -0.000007257 0.000003251 8 8 0.000001862 0.000000162 -0.000003792 9 6 0.000006290 -0.000004643 0.000001291 10 8 -0.000003186 -0.000005082 0.000001102 11 6 0.000000433 0.000000159 0.000004687 12 6 0.000009309 -0.000000094 0.000006846 13 6 -0.000007610 0.000008297 0.000006631 14 6 -0.000003532 -0.000002904 -0.000004589 15 6 0.000001178 -0.000003442 -0.000001157 16 6 -0.000001087 -0.000000437 0.000003597 17 1 -0.000000318 0.000001228 0.000000108 18 1 0.000000543 0.000000253 0.000001177 19 1 -0.000003836 -0.000000493 0.000000602 20 1 0.000002742 -0.000002686 0.000000654 21 1 -0.000000165 -0.000001241 0.000000527 22 1 0.000004100 -0.000003484 -0.000000852 23 1 0.000002247 -0.000001410 0.000001762 24 1 0.000001899 0.000000638 0.000003495 25 1 0.000004506 0.000003601 0.000003832 26 1 0.000002347 -0.000000286 -0.000001657 27 1 0.000001138 0.000001133 0.000003280 28 1 -0.000000126 0.000000750 -0.000001698 29 1 -0.000002664 -0.000002232 -0.000002537 30 1 -0.000002666 -0.000002848 -0.000001853 31 1 -0.000000217 -0.000003663 -0.000001582 32 1 -0.000002348 -0.000000560 -0.000003048 33 1 -0.000004356 0.000002308 -0.000002906 34 1 -0.000002890 -0.000000181 0.000000075 35 8 -0.000399478 -0.000436302 0.000620834 36 6 0.003585586 0.003290118 -0.002538782 37 6 0.001379204 0.001222459 -0.003872248 38 6 0.000011181 -0.000016295 -0.000015139 39 8 -0.004565890 -0.004055879 0.005792266 40 1 0.000000214 -0.000002441 -0.000008076 41 1 -0.000006613 -0.000003116 0.000004157 42 6 -0.000003435 -0.000018086 -0.000009987 43 6 -0.000000998 0.000006339 0.000003140 44 6 0.000001170 0.000009218 0.000003507 45 6 -0.000000142 0.000009313 0.000001513 46 1 -0.000003136 0.000002080 -0.000000582 47 6 -0.000002003 0.000001631 0.000000484 48 1 0.000004996 0.000004393 0.000004402 49 6 -0.000000493 0.000004358 0.000002779 50 1 -0.000002620 0.000005581 -0.000000759 51 1 -0.000001210 0.000004442 0.000002733 52 1 -0.000001590 0.000005505 0.000000869 53 6 -0.000011058 0.000004010 0.000000538 54 6 -0.000000806 -0.000000572 -0.000007672 55 6 -0.000001722 0.000005304 -0.000000205 56 6 0.000007177 -0.000006375 0.000002318 57 1 -0.000001126 0.000001775 0.000004046 58 6 -0.000003503 -0.000003846 -0.000010473 59 1 0.000001735 -0.000004652 -0.000004624 60 6 0.000000171 -0.000001745 0.000002671 61 1 -0.000000311 -0.000001204 -0.000000773 62 1 -0.000001638 -0.000004355 -0.000003057 63 1 0.000000385 -0.000004806 -0.000002443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792266 RMS 0.000797166 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 --- -0.13174 0.00016 0.00021 0.00038 0.00043 Eigenvalues --- 0.00054 0.00065 0.00091 0.00093 0.00125 Eigenvalues --- 0.00148 0.00166 0.00178 0.00183 0.00240 Eigenvalues --- 0.00262 0.00294 0.00321 0.00428 0.00452 Eigenvalues --- 0.00630 0.00726 0.00806 0.00841 0.00875 Eigenvalues --- 0.01114 0.01179 0.01458 0.01477 0.01509 Eigenvalues --- 0.01573 0.01704 0.01868 0.01921 0.02452 Eigenvalues --- 0.02609 0.02751 0.03071 0.03160 0.03200 Eigenvalues --- 0.03302 0.03414 0.03552 0.03816 0.04211 Eigenvalues --- 0.04507 0.04691 0.05053 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06527 0.06744 0.07079 Eigenvalues --- 0.07291 0.07505 0.07675 0.07813 0.08103 Eigenvalues --- 0.08695 0.08716 0.09070 0.09453 0.09592 Eigenvalues --- 0.09728 0.09885 0.10335 0.10346 0.10396 Eigenvalues --- 0.10538 0.10624 0.10767 0.11199 0.11557 Eigenvalues --- 0.11810 0.12053 0.12304 0.12970 0.13116 Eigenvalues --- 0.13202 0.13866 0.14574 0.14743 0.15662 Eigenvalues --- 0.16309 0.17730 0.17890 0.18358 0.18454 Eigenvalues --- 0.18621 0.19769 0.20020 0.20431 0.20717 Eigenvalues --- 0.20771 0.21162 0.21912 0.22300 0.22520 Eigenvalues --- 0.23355 0.23799 0.24569 0.24911 0.25588 Eigenvalues --- 0.26104 0.26963 0.30146 0.30393 0.32702 Eigenvalues --- 0.34356 0.35590 0.37627 0.37767 0.40880 Eigenvalues --- 0.41536 0.42892 0.44286 0.44840 0.46083 Eigenvalues --- 0.48617 0.49840 0.53036 0.55210 0.56902 Eigenvalues --- 0.57001 0.58079 0.60020 0.61549 0.62997 Eigenvalues --- 0.64532 0.66802 0.68341 0.68702 0.68953 Eigenvalues --- 0.72386 0.74684 0.75750 0.75953 0.78620 Eigenvalues --- 0.78670 0.79290 0.79397 0.81026 0.81129 Eigenvalues --- 0.83065 0.83599 0.83899 0.84945 0.85349 Eigenvalues --- 0.85697 0.85874 0.86905 0.87735 0.88657 Eigenvalues --- 0.89724 0.90107 0.91532 0.93549 0.95163 Eigenvalues --- 0.98580 1.02068 1.02733 1.02905 1.10567 Eigenvalues --- 1.11099 1.13610 1.14160 1.25952 1.30380 Eigenvalues --- 1.30578 1.30829 1.33592 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69360 -0.31435 -0.31250 -0.24175 0.22301 X37 X35 Z38 Y37 Z36 1 0.21827 0.21484 -0.20202 0.19287 -0.13197 RFO step: Lambda0=5.270387273D-04 Lambda=-8.43296082D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 TrRot= -0.000718 -0.000375 0.000011 -1.219943 0.000189 1.220011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.38299 0.00000 0.00000 -0.00956 -0.00989 2.37310 Y1 -4.21758 0.00001 0.00000 0.00238 0.00190 -4.21568 Z1 1.51977 0.00000 0.00000 0.00448 0.00359 1.52336 X2 3.75992 0.00001 0.00000 -0.00510 -0.00554 3.75437 Y2 -4.70380 -0.00001 0.00000 0.00897 0.00898 -4.69482 Z2 -0.73306 0.00000 0.00000 0.00488 0.00382 -0.72924 X3 -0.21046 0.00001 0.00000 -0.01155 -0.01200 -0.22247 Y3 -3.30338 0.00000 0.00000 -0.00384 -0.00434 -3.30772 Z3 0.60535 0.00000 0.00000 0.00431 0.00374 0.60910 X4 0.00134 0.00001 0.00000 -0.00722 -0.00785 -0.00651 Y4 -3.27417 0.00000 0.00000 0.00017 0.00016 -3.27401 Z4 -2.03919 0.00001 0.00000 0.00259 0.00202 -2.03717 X5 -3.57859 0.00001 0.00000 -0.01405 -0.01474 -3.59333 Y5 0.09428 0.00001 0.00000 -0.01103 -0.01174 0.08254 Z5 0.51733 -0.00001 0.00000 0.00501 0.00527 0.52260 X6 -4.71552 0.00000 0.00000 -0.02275 -0.02348 -4.73900 Y6 2.03471 0.00000 0.00000 -0.01055 -0.01160 2.02312 Z6 1.93946 0.00000 0.00000 -0.00051 0.00016 1.93962 X7 -5.51383 -0.00001 0.00000 -0.01247 -0.01301 -5.52684 Y7 -2.05115 -0.00001 0.00000 -0.01150 -0.01237 -2.06352 Z7 0.67211 0.00000 0.00000 -0.00037 -0.00036 0.67175 X8 -6.50630 0.00000 0.00000 -0.02188 -0.02228 -6.52858 Y8 -1.69302 0.00000 0.00000 -0.01261 -0.01399 -1.70701 Z8 3.13394 0.00000 0.00000 -0.00353 -0.00340 3.13054 X9 -4.45617 0.00001 0.00000 -0.00889 -0.00927 -4.46544 Y9 -4.68892 0.00000 0.00000 -0.01068 -0.01141 -4.70033 Z9 0.32289 0.00000 0.00000 -0.00127 -0.00180 0.32109 X10 -2.04895 0.00000 0.00000 -0.00777 -0.00805 -2.05700 Y10 -5.04501 -0.00001 0.00000 -0.01290 -0.01368 -5.05869 Z10 1.45445 0.00000 0.00000 -0.00508 -0.00584 1.44862 X11 0.99429 0.00000 0.00000 0.00354 0.00316 0.99744 Y11 -7.70057 0.00000 0.00000 0.00250 0.00270 -7.69787 Z11 -2.84781 0.00000 0.00000 0.00205 0.00063 -2.84718 X12 3.16361 0.00001 0.00000 -0.00285 -0.00362 3.15999 Y12 -4.16052 0.00000 0.00000 0.00750 0.00825 -4.15227 Z12 -5.17482 0.00001 0.00000 0.00448 0.00355 -5.17127 X13 1.98204 -0.00001 0.00000 -0.00364 -0.00419 1.97785 Y13 -4.99701 0.00001 0.00000 0.00526 0.00550 -4.99150 Z13 -2.71124 0.00001 0.00000 0.00367 0.00267 -2.70856 X14 -6.63460 0.00000 0.00000 -0.02077 -0.02132 -6.65591 Y14 0.95673 0.00000 0.00000 -0.01230 -0.01375 0.94297 Z14 3.53062 0.00000 0.00000 -0.00161 -0.00100 3.52963 X15 -9.18310 0.00000 0.00000 -0.02094 -0.02162 -9.20472 Y15 1.99920 0.00000 0.00000 -0.01177 -0.01325 1.98595 Z15 2.69307 0.00000 0.00000 -0.00089 0.00008 2.69314 X16 -6.05867 0.00000 0.00000 -0.02104 -0.02145 -6.08011 Y16 1.49676 0.00000 0.00000 -0.01347 -0.01537 1.48139 Z16 6.28101 0.00000 0.00000 -0.00099 -0.00032 6.28069 X17 3.36605 0.00000 0.00000 -0.01602 -0.01638 3.34967 Y17 -2.76693 0.00000 0.00000 0.00559 0.00498 -2.76195 Z17 2.59663 0.00000 0.00000 0.00605 0.00535 2.60198 X18 2.15540 0.00000 0.00000 -0.00321 -0.00335 2.15205 Y18 -5.92481 0.00000 0.00000 0.00032 -0.00038 -5.92519 Z18 2.65735 0.00000 0.00000 0.00278 0.00160 2.65895 X19 -3.31446 0.00000 0.00000 -0.00980 -0.01066 -3.32512 Y19 0.72541 0.00000 0.00000 -0.01026 -0.01061 0.71480 Z19 -1.42309 0.00000 0.00000 0.00578 0.00614 -1.41695 X20 -6.99880 0.00000 0.00000 -0.00950 -0.01015 -7.00895 Y20 -1.75899 0.00000 0.00000 -0.01334 -0.01406 -1.77304 Z20 -0.74661 0.00000 0.00000 -0.00422 -0.00407 -0.75068 X21 -5.71388 0.00000 0.00000 -0.00794 -0.00816 -5.72204 Y21 -6.06202 0.00000 0.00000 -0.01257 -0.01355 -6.07557 Z21 1.20084 0.00000 0.00000 -0.00257 -0.00327 1.19757 X22 -4.34106 0.00000 0.00000 -0.01058 -0.01107 -4.35212 Y22 -5.09249 0.00000 0.00000 -0.00811 -0.00848 -5.10097 Z22 -1.70148 0.00000 0.00000 -0.00211 -0.00272 -1.70421 X23 -0.46311 0.00000 0.00000 0.00457 0.00410 -0.45901 Y23 -7.83838 0.00000 0.00000 -0.00047 -0.00011 -7.83849 Z23 -4.30198 0.00000 0.00000 0.00124 -0.00011 -4.30209 X24 0.18135 0.00000 0.00000 0.00363 0.00341 0.18475 Y24 -8.27914 0.00000 0.00000 0.00025 0.00007 -8.27907 Z24 -1.04631 0.00000 0.00000 0.00129 -0.00018 -1.04648 X25 2.54215 0.00000 0.00000 0.00688 0.00656 2.54871 Y25 -8.97441 0.00000 0.00000 0.00640 0.00679 -8.96762 Z25 -3.33403 0.00000 0.00000 0.00234 0.00059 -3.33344 X26 1.74891 0.00000 0.00000 -0.00112 -0.00199 1.74692 Y26 -4.17750 0.00000 0.00000 0.00369 0.00462 -4.17288 Z26 -6.67514 0.00000 0.00000 0.00284 0.00199 -6.67315 X27 4.67887 0.00000 0.00000 0.00074 0.00003 4.67890 Y27 -5.46024 0.00000 0.00000 0.01090 0.01185 -5.44839 Z27 -5.68989 0.00000 0.00000 0.00633 0.00507 -5.68482 X28 3.95790 0.00000 0.00000 -0.00733 -0.00822 3.94967 Y28 -2.26639 0.00000 0.00000 0.00955 0.01033 -2.25606 Z28 -5.01002 0.00000 0.00000 0.00418 0.00354 -5.00648 X29 -9.18631 0.00000 0.00000 -0.02024 -0.02104 -9.20736 Y29 4.05585 0.00000 0.00000 -0.01170 -0.01321 4.04263 Z29 2.85979 0.00000 0.00000 -0.00062 0.00071 2.86050 X30 -10.68835 0.00000 0.00000 -0.02141 -0.02196 -10.71030 Y30 1.23333 0.00000 0.00000 -0.01137 -0.01316 1.22017 Z30 3.87873 0.00000 0.00000 -0.00120 -0.00028 3.87845 X31 -9.55913 0.00000 0.00000 -0.02034 -0.02111 -9.58025 Y31 1.50582 0.00000 0.00000 -0.01143 -0.01259 1.49323 Z31 0.72512 0.00000 0.00000 -0.00113 -0.00023 0.72489 X32 -6.10449 0.00000 0.00000 -0.02182 -0.02235 -6.12685 Y32 3.53194 0.00000 0.00000 -0.01343 -0.01540 3.51654 Z32 6.61833 0.00000 0.00000 -0.00044 0.00059 6.61892 X33 -4.18472 0.00000 0.00000 -0.02018 -0.02052 -4.20524 Y33 0.76958 0.00000 0.00000 -0.01292 -0.01477 0.75481 Z33 6.72174 0.00000 0.00000 -0.00423 -0.00381 6.71794 X34 -7.47021 0.00000 0.00000 -0.02024 -0.02051 -7.49072 Y34 0.59676 0.00000 0.00000 -0.01431 -0.01652 0.58024 Z34 7.48829 0.00000 0.00000 -0.00060 0.00000 7.48829 X35 -0.73057 -0.00040 0.00000 -0.04194 -0.04235 -0.77291 Y35 -0.55312 -0.00044 0.00000 -0.03689 -0.03805 -0.59117 Z35 4.11915 0.00062 0.00000 0.01585 0.01581 4.13495 X36 3.64508 0.00359 0.00000 0.06232 0.06132 3.70640 Y36 3.70057 0.00329 0.00000 0.03585 0.03579 3.73636 Z36 -0.29945 -0.00254 0.00000 -0.05348 -0.05305 -0.35250 X37 2.14956 0.00138 0.00000 -0.01111 -0.01210 2.13746 Y37 2.32979 0.00122 0.00000 -0.01621 -0.01611 2.31368 Z37 -1.90172 -0.00387 0.00000 0.04115 0.04143 -1.86028 X38 -1.02491 0.00001 0.00000 -0.01562 -0.01618 -1.04110 Y38 -0.71095 -0.00002 0.00000 -0.00722 -0.00797 -0.71891 Z38 1.64246 -0.00002 0.00000 0.01631 0.01626 1.65873 X39 0.91055 -0.00457 0.00000 -0.01630 -0.01699 0.89355 Y39 1.21046 -0.00406 0.00000 0.00211 0.00152 1.21198 Z39 1.62120 0.00579 0.00000 -0.02875 -0.02858 1.59262 X40 2.78637 0.00000 0.00000 -0.03352 -0.03443 2.75194 Y40 0.48905 0.00000 0.00000 -0.03106 -0.03081 0.45824 Z40 -2.51624 -0.00001 0.00000 0.06380 0.06372 -2.45253 X41 3.05851 -0.00001 0.00000 0.09350 0.09240 3.15092 Y41 5.61232 0.00000 0.00000 0.06044 0.06027 5.67259 Z41 0.16562 0.00000 0.00000 -0.11329 -0.11247 0.05314 X42 5.98279 0.00000 0.00000 0.04128 0.04042 6.02321 Y42 2.88359 -0.00002 0.00000 0.02768 0.02756 2.91116 Z42 0.86627 -0.00001 0.00000 -0.04069 -0.04055 0.82572 X43 7.26039 0.00000 0.00000 0.04873 0.04786 7.30825 Y43 4.59117 0.00001 0.00000 0.03067 0.03037 4.62154 Z43 2.43776 0.00000 0.00000 -0.04573 -0.04537 2.39239 X44 7.01057 0.00000 0.00000 0.01663 0.01591 7.02649 Y44 0.46552 0.00001 0.00000 0.00997 0.00998 0.47551 Z44 0.49679 0.00000 0.00000 -0.01114 -0.01150 0.48528 X45 9.50726 0.00000 0.00000 0.02916 0.02841 9.53566 Y45 3.91273 0.00001 0.00000 0.01518 0.01482 3.92755 Z45 3.60567 0.00000 0.00000 -0.02071 -0.02062 3.58505 X46 6.47611 0.00000 0.00000 0.06462 0.06363 6.53974 Y46 6.46093 0.00000 0.00000 0.04072 0.04031 6.50124 Z46 2.73798 0.00000 0.00000 -0.06825 -0.06751 2.67047 X47 9.24597 0.00000 0.00000 -0.00023 -0.00082 9.24514 Y47 -0.20816 0.00000 0.00000 -0.00208 -0.00213 -0.21029 Z47 1.67560 0.00000 0.00000 0.01091 0.01028 1.68588 X48 6.04941 0.00000 0.00000 0.01100 0.01030 6.05971 Y48 -0.91734 0.00000 0.00000 0.01060 0.01075 -0.90658 Z48 -0.66936 0.00000 0.00000 -0.00712 -0.00766 -0.67703 X49 10.50235 0.00000 0.00000 0.00453 0.00392 10.50627 Y49 1.51095 0.00000 0.00000 0.00002 -0.00021 1.51074 Z49 3.22741 0.00000 0.00000 0.00576 0.00536 3.23277 X50 10.47642 0.00000 0.00000 0.03438 0.03361 10.51003 Y50 5.25159 0.00001 0.00000 0.01290 0.01238 5.26398 Z50 4.81381 0.00000 0.00000 -0.02284 -0.02258 4.79123 X51 10.01672 0.00000 0.00000 -0.01558 -0.01606 10.00066 Y51 -2.08385 0.00000 0.00000 -0.01146 -0.01140 -2.09525 Z51 1.39050 0.00000 0.00000 0.03293 0.03192 1.42242 X52 12.25366 0.00000 0.00000 -0.00789 -0.00840 12.24526 Y52 0.97186 0.00001 0.00000 -0.01051 -0.01079 0.96108 Z52 4.14247 0.00000 0.00000 0.02318 0.02256 4.16504 X53 -0.00622 -0.00001 0.00000 0.00120 0.00004 -0.00617 Y53 3.36664 0.00000 0.00000 -0.00496 -0.00475 3.36189 Z53 -3.30384 0.00000 0.00000 0.02361 0.02422 -3.27962 X54 -0.77827 0.00000 0.00000 0.00559 0.00437 -0.77390 Y54 2.13767 0.00000 0.00000 -0.00215 -0.00160 2.13606 Z54 -5.51083 -0.00001 0.00000 0.02147 0.02191 -5.48892 X55 -1.36817 0.00000 0.00000 0.00978 0.00853 -1.35963 Y55 5.47439 0.00001 0.00000 0.00129 0.00126 5.47565 Z55 -2.47262 0.00000 0.00000 0.01871 0.01979 -2.45283 X56 -2.84740 0.00001 0.00000 0.01447 0.01311 -2.83429 Y56 3.00499 -0.00001 0.00000 0.00750 0.00815 3.01314 Z56 -6.87211 0.00000 0.00000 0.01375 0.01448 -6.85762 X57 0.23674 0.00000 0.00000 -0.00018 -0.00133 0.23541 Y57 0.47522 0.00000 0.00000 -0.00698 -0.00625 0.46897 Z57 -6.14278 0.00000 0.00000 0.02548 0.02556 -6.11722 X58 -3.43764 0.00000 0.00000 0.01830 0.01690 -3.42073 Y58 6.33395 0.00000 0.00000 0.01082 0.01089 6.34484 Z58 -3.82947 -0.00001 0.00000 0.01102 0.01238 -3.81709 X59 -0.86243 0.00000 0.00000 0.00835 0.00715 -0.85528 Y59 6.40407 0.00000 0.00000 -0.00432 -0.00463 6.39944 Z59 -0.71980 0.00000 0.00000 0.02235 0.02356 -0.69624 X60 -4.18471 0.00000 0.00000 0.02059 0.01913 -4.16557 Y60 5.10431 0.00000 0.00000 0.01326 0.01367 5.11798 Z60 -6.03278 0.00000 0.00000 0.00905 0.01024 -6.02254 X61 -3.42380 0.00000 0.00000 0.01599 0.01458 -3.40922 Y61 2.03085 0.00000 0.00000 0.00982 0.01074 2.04159 Z61 -8.57883 0.00000 0.00000 0.01187 0.01246 -8.56637 X62 -4.49111 0.00000 0.00000 0.02228 0.02082 -4.47029 Y62 7.95452 0.00000 0.00000 0.01494 0.01482 7.96934 Z62 -3.15267 0.00000 0.00000 0.00729 0.00901 -3.14366 X63 -5.81143 0.00000 0.00000 0.02635 0.02478 -5.78665 Y63 5.77477 0.00000 0.00000 0.01916 0.01965 5.79442 Z63 -7.08113 0.00000 0.00000 0.00381 0.00522 -7.07590 Item Value Threshold Converged? Maximum Force 0.005792 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.112474 0.001800 NO RMS Displacement 0.021806 0.001200 NO Predicted change in Energy=-1.808515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240243 2.245260 -0.790149 2 8 0 1.973357 2.492751 0.401816 3 6 0 -0.128741 1.751993 -0.306384 4 8 0 -0.009939 1.722431 1.093384 5 6 0 -1.901250 -0.053433 -0.271051 6 8 0 -2.503516 -1.077386 -1.028133 7 6 0 -2.931661 1.076498 -0.336698 8 8 0 -3.464685 0.896111 -1.637813 9 6 0 -2.378049 2.473594 -0.140467 10 8 0 -1.106640 2.676430 -0.739365 11 6 0 0.508198 4.062793 1.541191 12 6 0 1.668015 2.182836 2.750753 13 6 0 1.035617 2.634601 1.453492 14 6 0 -3.524064 -0.504658 -1.861262 15 6 0 -4.867992 -1.068850 -1.419367 16 6 0 -3.222199 -0.774739 -3.320477 17 1 0 1.759967 1.484301 -1.369351 18 1 0 1.115784 3.154450 -1.382637 19 1 0 -1.754018 -0.396223 0.751852 20 1 0 -3.712617 0.911239 0.417047 21 1 0 -3.048958 3.201287 -0.595727 22 1 0 -2.316015 2.676448 0.932925 23 1 0 -0.260536 4.125581 2.314113 24 1 0 0.073247 4.376124 0.592417 25 1 0 1.325732 4.737488 1.801936 26 1 0 0.922710 2.182043 3.547891 27 1 0 2.468386 2.871252 3.026110 28 1 0 2.091816 1.182832 2.653328 29 1 0 -4.862941 -2.156359 -1.517604 30 1 0 -5.669178 -0.663019 -2.040503 31 1 0 -5.065036 -0.818613 -0.374922 32 1 0 -3.240836 -1.850196 -3.508960 33 1 0 -2.233187 -0.382059 -3.551501 34 1 0 -3.973605 -0.296861 -3.952928 35 8 0 -0.417017 0.329299 -2.183993 36 6 0 1.974921 -1.966964 0.162838 37 6 0 1.142554 -1.226396 0.969959 38 6 0 -0.555216 0.384378 -0.872648 39 8 0 0.474958 -0.631300 -0.849931 40 1 0 1.462633 -0.245361 1.291077 41 1 0 1.686633 -2.991433 -0.060017 42 6 0 3.196228 -1.517163 -0.460533 43 6 0 3.879204 -2.410621 -1.299705 44 6 0 3.719728 -0.226651 -0.270567 45 6 0 5.053612 -2.030476 -1.931188 46 1 0 3.478222 -3.406478 -1.454445 47 6 0 4.889516 0.149167 -0.906273 48 1 0 3.205561 0.496039 0.352568 49 6 0 5.559907 -0.750099 -1.734989 50 1 0 5.571572 -2.728774 -2.577336 51 1 0 5.283580 1.147830 -0.759224 52 1 0 6.476766 -0.449151 -2.228563 53 6 0 0.014016 -1.794769 1.719583 54 6 0 -0.392563 -1.159029 2.895676 55 6 0 -0.696653 -2.913815 1.274352 56 6 0 -1.477694 -1.636331 3.619175 57 1 0 0.137128 -0.276529 3.234339 58 6 0 -1.782195 -3.386929 1.995539 59 1 0 -0.429674 -3.392727 0.339665 60 6 0 -2.176670 -2.750548 3.169561 61 1 0 -1.782252 -1.132158 4.528881 62 1 0 -2.333393 -4.246808 1.633263 63 1 0 -3.030515 -3.118761 3.726423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1699229 0.1132975 0.1045469 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 3825.0891997714 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 = 3825.0248990723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004617 -0.001516 -0.003032 Ang= -0.66 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= 45209772. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3874. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 3874 2134. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3874. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2281 1759. Error on total polarization charges = 0.01507 SCF Done: E(RwB97XD) = -1535.15612465 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020291 0.000001443 0.000024331 2 8 0.000007378 0.000012934 0.000001490 3 6 -0.000013017 0.000025692 0.000056341 4 8 0.000011877 0.000014743 -0.000041036 5 6 -0.000009625 -0.000020782 -0.000004404 6 8 -0.000063240 -0.000017153 -0.000047523 7 6 -0.000006390 -0.000005746 0.000014820 8 8 -0.000028495 -0.000036110 -0.000031335 9 6 0.000010817 0.000003874 0.000013418 10 8 -0.000007224 -0.000046375 -0.000023120 11 6 0.000009190 0.000002756 0.000009128 12 6 0.000004223 0.000001161 0.000007579 13 6 -0.000024290 0.000010135 -0.000004120 14 6 0.000001521 -0.000016108 -0.000006056 15 6 -0.000025240 -0.000015990 -0.000003974 16 6 -0.000019059 -0.000007231 0.000018090 17 1 -0.000012559 0.000013892 -0.000005513 18 1 -0.000002138 0.000001868 0.000001738 19 1 -0.000011508 -0.000006540 0.000007435 20 1 -0.000007785 -0.000015032 -0.000000634 21 1 -0.000008446 -0.000012467 -0.000001541 22 1 -0.000003156 -0.000009749 -0.000004433 23 1 0.000006093 0.000000085 0.000000858 24 1 0.000012031 -0.000004225 -0.000009567 25 1 0.000007104 0.000008409 0.000002485 26 1 0.000003141 0.000005684 0.000005572 27 1 0.000000461 0.000009196 0.000007905 28 1 -0.000003852 0.000011031 0.000001237 29 1 -0.000020880 -0.000011656 -0.000002566 30 1 -0.000022343 -0.000011160 -0.000003881 31 1 -0.000019803 -0.000011650 -0.000003482 32 1 -0.000022842 -0.000010006 -0.000000459 33 1 -0.000006880 0.000002161 -0.000012545 34 1 -0.000023177 -0.000011793 -0.000001437 35 8 -0.000279367 -0.000306194 0.000242691 36 6 0.000648870 0.000599217 -0.001261478 37 6 0.000614880 0.000816193 0.000045718 38 6 0.000093984 0.000089835 0.000186718 39 8 -0.001198447 -0.001025998 0.001229686 40 1 0.000099495 0.000096884 0.000025150 41 1 0.000180748 -0.000426839 -0.000253897 42 6 -0.000108024 0.000036498 -0.000186078 43 6 0.000229541 0.000095793 0.000063070 44 6 0.000046515 -0.000035391 0.000066438 45 6 -0.000065832 0.000006013 -0.000052656 46 1 0.000101949 -0.000028596 -0.000068822 47 6 -0.000090581 -0.000019142 -0.000056838 48 1 0.000018772 0.000015044 -0.000001999 49 6 -0.000031775 0.000091651 0.000024516 50 1 0.000023939 0.000005700 -0.000017984 51 1 -0.000051298 0.000063725 0.000032788 52 1 -0.000049885 0.000026889 0.000001661 53 6 0.000022010 -0.000016318 -0.000030600 54 6 -0.000012559 0.000041355 -0.000006409 55 6 -0.000021917 0.000003920 0.000005152 56 6 0.000030504 -0.000009288 0.000030989 57 1 -0.000000855 0.000005247 0.000002385 58 6 0.000018828 -0.000020433 0.000002757 59 1 0.000007775 0.000010053 -0.000006814 60 6 0.000018060 -0.000002016 -0.000000658 61 1 0.000010998 0.000007004 0.000008736 62 1 0.000021998 0.000008994 0.000006525 63 1 0.000030079 0.000014908 0.000004452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261478 RMS 0.000208519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.13209 0.00015 0.00020 0.00038 0.00042 Eigenvalues --- 0.00051 0.00064 0.00091 0.00093 0.00125 Eigenvalues --- 0.00148 0.00167 0.00178 0.00183 0.00240 Eigenvalues --- 0.00262 0.00293 0.00319 0.00428 0.00452 Eigenvalues --- 0.00631 0.00726 0.00806 0.00841 0.00874 Eigenvalues --- 0.01113 0.01179 0.01458 0.01477 0.01508 Eigenvalues --- 0.01573 0.01704 0.01868 0.01921 0.02452 Eigenvalues --- 0.02609 0.02751 0.03071 0.03159 0.03200 Eigenvalues --- 0.03303 0.03414 0.03551 0.03816 0.04209 Eigenvalues --- 0.04507 0.04691 0.05054 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06327 0.06477 0.06527 0.06744 0.07079 Eigenvalues --- 0.07291 0.07505 0.07676 0.07812 0.08104 Eigenvalues --- 0.08695 0.08717 0.09069 0.09453 0.09593 Eigenvalues --- 0.09728 0.09885 0.10334 0.10347 0.10396 Eigenvalues --- 0.10537 0.10625 0.10767 0.11199 0.11557 Eigenvalues --- 0.11809 0.12053 0.12304 0.12970 0.13116 Eigenvalues --- 0.13205 0.13868 0.14575 0.14743 0.15662 Eigenvalues --- 0.16307 0.17729 0.17890 0.18358 0.18454 Eigenvalues --- 0.18621 0.19769 0.20019 0.20431 0.20717 Eigenvalues --- 0.20771 0.21162 0.21912 0.22301 0.22520 Eigenvalues --- 0.23354 0.23799 0.24570 0.24910 0.25588 Eigenvalues --- 0.26105 0.26962 0.30146 0.30393 0.32702 Eigenvalues --- 0.34356 0.35588 0.37627 0.37768 0.40876 Eigenvalues --- 0.41537 0.42894 0.44287 0.44838 0.46083 Eigenvalues --- 0.48617 0.49839 0.53036 0.55210 0.56902 Eigenvalues --- 0.57001 0.58079 0.60020 0.61549 0.62997 Eigenvalues --- 0.64533 0.66802 0.68341 0.68702 0.68953 Eigenvalues --- 0.72386 0.74684 0.75749 0.75953 0.78620 Eigenvalues --- 0.78668 0.79290 0.79397 0.81026 0.81129 Eigenvalues --- 0.83066 0.83598 0.83900 0.84945 0.85350 Eigenvalues --- 0.85698 0.85874 0.86905 0.87736 0.88657 Eigenvalues --- 0.89724 0.90108 0.91532 0.93549 0.95163 Eigenvalues --- 0.98580 1.02068 1.02733 1.02905 1.10568 Eigenvalues --- 1.11099 1.13609 1.14158 1.25954 1.30380 Eigenvalues --- 1.30578 1.30829 1.33593 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69352 -0.31409 -0.31174 -0.24300 0.22343 X37 X35 Z38 Y37 Z36 1 0.21844 0.21539 -0.20218 0.19303 -0.13017 RFO step: Lambda0=2.450131712D-05 Lambda=-3.04997572D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 TrRot= -0.000585 0.000018 0.000192 -1.298135 0.000174 1.298131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.37310 -0.00002 0.00000 -0.01015 -0.01068 2.36242 Y1 -4.21568 0.00000 0.00000 0.00202 0.00177 -4.21391 Z1 1.52336 0.00002 0.00000 0.00873 0.00811 1.53147 X2 3.75437 0.00001 0.00000 -0.00472 -0.00535 3.74902 Y2 -4.69482 0.00001 0.00000 0.00730 0.00742 -4.68741 Z2 -0.72924 0.00000 0.00000 0.01078 0.01001 -0.71923 X3 -0.22247 -0.00001 0.00000 -0.01047 -0.01104 -0.23351 Y3 -3.30772 0.00003 0.00000 -0.00301 -0.00309 -3.31081 Z3 0.60910 0.00006 0.00000 0.00486 0.00451 0.61361 X4 -0.00651 0.00001 0.00000 -0.00634 -0.00703 -0.01354 Y4 -3.27401 0.00001 0.00000 -0.00283 -0.00247 -3.27648 Z4 -2.03717 -0.00004 0.00000 0.00458 0.00422 -2.03295 X5 -3.59333 -0.00001 0.00000 -0.01643 -0.01699 -3.61032 Y5 0.08254 -0.00002 0.00000 -0.00962 -0.00967 0.07288 Z5 0.52260 0.00000 0.00000 -0.00187 -0.00150 0.52110 X6 -4.73900 -0.00006 0.00000 -0.02421 -0.02469 -4.76370 Y6 2.02312 -0.00002 0.00000 -0.01186 -0.01214 2.01098 Z6 1.93962 -0.00005 0.00000 -0.00448 -0.00373 1.93589 X7 -5.52684 -0.00001 0.00000 -0.01198 -0.01254 -5.53938 Y7 -2.06352 -0.00001 0.00000 -0.01378 -0.01385 -2.07738 Z7 0.67175 0.00001 0.00000 -0.00424 -0.00414 0.66761 X8 -6.52858 -0.00003 0.00000 -0.01606 -0.01651 -6.54509 Y8 -1.70701 -0.00004 0.00000 -0.01612 -0.01660 -1.72361 Z8 3.13054 -0.00003 0.00000 -0.00555 -0.00534 3.12520 X9 -4.46544 0.00001 0.00000 -0.00657 -0.00716 -4.47261 Y9 -4.70033 0.00000 0.00000 -0.01173 -0.01175 -4.71208 Z9 0.32109 0.00001 0.00000 -0.00230 -0.00269 0.31840 X10 -2.05700 -0.00001 0.00000 -0.00776 -0.00830 -2.06530 Y10 -5.05869 -0.00005 0.00000 -0.00691 -0.00713 -5.06582 Z10 1.44862 -0.00002 0.00000 0.00155 0.00099 1.44961 X11 0.99744 0.00001 0.00000 0.00767 0.00692 1.00436 Y11 -7.69787 0.00000 0.00000 0.00049 0.00098 -7.69689 Z11 -2.84718 0.00001 0.00000 0.00409 0.00294 -2.84423 X12 3.15999 0.00000 0.00000 0.00174 0.00090 3.16088 Y12 -4.15227 0.00000 0.00000 0.00814 0.00901 -4.14326 Z12 -5.17127 0.00001 0.00000 0.00989 0.00924 -5.16203 X13 1.97785 -0.00002 0.00000 -0.00052 -0.00125 1.97660 Y13 -4.99150 0.00001 0.00000 0.00318 0.00365 -4.98786 Z13 -2.70856 0.00000 0.00000 0.00723 0.00649 -2.70207 X14 -6.65591 0.00000 0.00000 -0.02236 -0.02277 -6.67869 Y14 0.94297 -0.00002 0.00000 -0.01642 -0.01696 0.92601 Z14 3.52963 -0.00001 0.00000 -0.00546 -0.00480 3.52483 X15 -9.20472 -0.00003 0.00000 -0.02458 -0.02503 -9.22975 Y15 1.98595 -0.00002 0.00000 -0.02261 -0.02300 1.96294 Z15 2.69314 0.00000 0.00000 -0.00663 -0.00568 2.68746 X16 -6.08011 -0.00002 0.00000 -0.02559 -0.02588 -6.10599 Y16 1.48139 -0.00001 0.00000 -0.01527 -0.01628 1.46511 Z16 6.28069 0.00002 0.00000 -0.00489 -0.00416 6.27653 X17 3.34967 -0.00001 0.00000 -0.01554 -0.01602 3.33366 Y17 -2.76195 0.00001 0.00000 0.00345 0.00302 -2.75893 Z17 2.60198 -0.00001 0.00000 0.01177 0.01135 2.61333 X18 2.15205 0.00000 0.00000 -0.00803 -0.00852 2.14353 Y18 -5.92519 0.00000 0.00000 0.00048 0.00005 -5.92514 Z18 2.65895 0.00000 0.00000 0.00679 0.00588 2.66483 X19 -3.32512 -0.00001 0.00000 -0.01487 -0.01552 -3.34063 Y19 0.71480 -0.00001 0.00000 -0.00877 -0.00850 0.70630 Z19 -1.41695 0.00001 0.00000 -0.00148 -0.00102 -1.41797 X20 -7.00895 -0.00001 0.00000 -0.01088 -0.01151 -7.02046 Y20 -1.77304 -0.00002 0.00000 -0.01706 -0.01689 -1.78993 Z20 -0.75068 0.00000 0.00000 -0.00610 -0.00588 -0.75656 X21 -5.72204 -0.00001 0.00000 -0.00543 -0.00599 -5.72803 Y21 -6.07557 -0.00001 0.00000 -0.01398 -0.01414 -6.08971 Z21 1.19757 0.00000 0.00000 -0.00413 -0.00469 1.19288 X22 -4.35212 0.00000 0.00000 -0.00254 -0.00323 -4.35536 Y22 -5.10097 -0.00001 0.00000 -0.01188 -0.01156 -5.11253 Z22 -1.70421 0.00000 0.00000 -0.00206 -0.00252 -1.70673 X23 -0.45901 0.00001 0.00000 0.01029 0.00947 -0.44954 Y23 -7.83849 0.00000 0.00000 -0.00271 -0.00197 -7.84047 Z23 -4.30209 0.00000 0.00000 0.00177 0.00067 -4.30142 X24 0.18475 0.00001 0.00000 0.00661 0.00594 0.19069 Y24 -8.27907 0.00000 0.00000 -0.00310 -0.00291 -8.28198 Z24 -1.04648 -0.00001 0.00000 0.00243 0.00123 -1.04526 X25 2.54871 0.00001 0.00000 0.01210 0.01132 2.56003 Y25 -8.96762 0.00001 0.00000 0.00532 0.00588 -8.96174 Z25 -3.33344 0.00000 0.00000 0.00559 0.00416 -3.32928 X26 1.74692 0.00000 0.00000 0.00439 0.00347 1.75039 Y26 -4.17288 0.00001 0.00000 0.00513 0.00626 -4.16662 Z26 -6.67315 0.00001 0.00000 0.00743 0.00684 -6.66631 X27 4.67890 0.00000 0.00000 0.00627 0.00540 4.68430 Y27 -5.44839 0.00001 0.00000 0.01271 0.01366 -5.43474 Z27 -5.68482 0.00001 0.00000 0.01174 0.01080 -5.67401 X28 3.94967 0.00000 0.00000 -0.00414 -0.00496 3.94471 Y28 -2.25606 0.00001 0.00000 0.01043 0.01127 -2.24479 Z28 -5.00648 0.00000 0.00000 0.01248 0.01211 -4.99437 X29 -9.20736 -0.00002 0.00000 -0.02964 -0.03007 -9.23743 Y29 4.04263 -0.00001 0.00000 -0.02258 -0.02300 4.01964 Z29 2.86050 0.00000 0.00000 -0.00707 -0.00578 2.85472 X30 -10.71030 -0.00002 0.00000 -0.02321 -0.02361 -10.73391 Y30 1.22017 -0.00001 0.00000 -0.02590 -0.02648 1.19369 Z30 3.87845 0.00000 0.00000 -0.00697 -0.00608 3.87237 X31 -9.58025 -0.00002 0.00000 -0.02277 -0.02331 -9.60356 Y31 1.49323 -0.00001 0.00000 -0.02403 -0.02409 1.46914 Z31 0.72489 0.00000 0.00000 -0.00663 -0.00574 0.71915 X32 -6.12685 -0.00002 0.00000 -0.03304 -0.03329 -6.16014 Y32 3.51654 -0.00001 0.00000 -0.01556 -0.01662 3.49991 Z32 6.61892 0.00000 0.00000 -0.00410 -0.00304 6.61588 X33 -4.20524 -0.00001 0.00000 -0.02320 -0.02347 -4.22870 Y33 0.75481 0.00000 0.00000 -0.00876 -0.00985 0.74496 Z33 6.71794 -0.00001 0.00000 -0.00432 -0.00380 6.71414 X34 -7.49072 -0.00002 0.00000 -0.02311 -0.02334 -7.51406 Y34 0.58024 -0.00001 0.00000 -0.02072 -0.02192 0.55831 Z34 7.48829 0.00000 0.00000 -0.00600 -0.00537 7.48293 X35 -0.77291 -0.00028 0.00000 -0.01992 -0.02031 -0.79322 Y35 -0.59117 -0.00031 0.00000 -0.00153 -0.00220 -0.59337 Z35 4.13495 0.00024 0.00000 0.00290 0.00303 4.13798 X36 3.70640 0.00065 0.00000 0.03823 0.03764 3.74405 Y36 3.73636 0.00060 0.00000 0.01627 0.01633 3.75269 Z36 -0.35250 -0.00126 0.00000 -0.03240 -0.03175 -0.38425 X37 2.13746 0.00061 0.00000 -0.00384 -0.00450 2.13296 Y37 2.31368 0.00082 0.00000 -0.00783 -0.00751 2.30616 Z37 -1.86028 0.00005 0.00000 0.02782 0.02829 -1.83199 X38 -1.04110 0.00009 0.00000 -0.01486 -0.01537 -1.05646 Y38 -0.71891 0.00009 0.00000 -0.00256 -0.00282 -0.72173 Z38 1.65873 0.00019 0.00000 0.00164 0.00176 1.66048 X39 0.89355 -0.00120 0.00000 -0.01978 -0.02028 0.87327 Y39 1.21198 -0.00103 0.00000 -0.00111 -0.00136 1.21062 Z39 1.59262 0.00123 0.00000 -0.00442 -0.00407 1.58855 X40 2.75194 0.00010 0.00000 -0.02389 -0.02459 2.72735 Y40 0.45824 0.00010 0.00000 -0.02041 -0.02000 0.43823 Z40 -2.45253 0.00003 0.00000 0.04550 0.04564 -2.40689 X41 3.15092 0.00018 0.00000 0.06530 0.06474 3.21566 Y41 5.67259 -0.00043 0.00000 0.03417 0.03418 5.70677 Z41 0.05314 -0.00025 0.00000 -0.07565 -0.07465 -0.02151 X42 6.02321 -0.00011 0.00000 0.02949 0.02896 6.05217 Y42 2.91116 0.00004 0.00000 0.01267 0.01253 2.92368 Z42 0.82572 -0.00019 0.00000 -0.02650 -0.02610 0.79962 X43 7.30825 0.00023 0.00000 0.05353 0.05308 7.36132 Y43 4.62154 0.00010 0.00000 0.02651 0.02610 4.64764 Z43 2.39239 0.00006 0.00000 -0.05871 -0.05808 2.33431 X44 7.02649 0.00005 0.00000 0.00129 0.00074 7.02722 Y44 0.47551 -0.00004 0.00000 -0.00625 -0.00635 0.46916 Z44 0.48528 0.00007 0.00000 0.01324 0.01318 0.49847 X45 9.53566 -0.00007 0.00000 0.04491 0.04451 9.58017 Y45 3.92755 0.00001 0.00000 0.01961 0.01899 3.94654 Z45 3.58505 -0.00005 0.00000 -0.04827 -0.04787 3.53718 X46 6.53974 0.00010 0.00000 0.07700 0.07656 6.61630 Y46 6.50124 -0.00003 0.00000 0.04146 0.04102 6.54226 Z46 2.67047 -0.00007 0.00000 -0.09217 -0.09119 2.57928 X47 9.24514 -0.00009 0.00000 -0.00612 -0.00662 9.23852 Y47 -0.21029 -0.00002 0.00000 -0.01175 -0.01206 -0.22235 Z47 1.68588 -0.00006 0.00000 0.02285 0.02257 1.70845 X48 6.05971 0.00002 0.00000 -0.01325 -0.01387 6.04583 Y48 -0.90658 0.00002 0.00000 -0.01317 -0.01307 -0.91965 Z48 -0.67703 0.00000 0.00000 0.03341 0.03317 -0.64386 X49 10.50627 -0.00003 0.00000 0.01445 0.01403 10.52029 Y49 1.51074 0.00009 0.00000 0.00032 -0.00025 1.51049 Z49 3.23277 0.00002 0.00000 -0.00691 -0.00696 3.22581 X50 10.51003 0.00002 0.00000 0.06271 0.06236 10.57239 Y50 5.26398 0.00001 0.00000 0.02843 0.02761 5.29159 Z50 4.79123 -0.00002 0.00000 -0.07244 -0.07185 4.71938 X51 10.00066 -0.00005 0.00000 -0.02744 -0.02796 9.97269 Y51 -2.09525 0.00006 0.00000 -0.02494 -0.02521 -2.12046 Z51 1.42242 0.00003 0.00000 0.05381 0.05318 1.47559 X52 12.24526 -0.00005 0.00000 0.00811 0.00772 12.25298 Y52 0.96108 0.00003 0.00000 -0.00486 -0.00559 0.95548 Z52 4.16504 0.00000 0.00000 0.00187 0.00165 4.16669 X53 -0.00617 0.00002 0.00000 0.00210 0.00138 -0.00479 Y53 3.36189 -0.00002 0.00000 0.00087 0.00144 3.36333 Z53 -3.27962 -0.00003 0.00000 0.02052 0.02127 -3.25835 X54 -0.77390 -0.00001 0.00000 0.00290 0.00207 -0.77184 Y54 2.13606 0.00004 0.00000 0.00778 0.00872 2.14478 Z54 -5.48892 -0.00001 0.00000 0.01704 0.01763 -5.47130 X55 -1.35963 -0.00002 0.00000 0.00990 0.00922 -1.35041 Y55 5.47565 0.00000 0.00000 0.00517 0.00560 5.48125 Z55 -2.45283 0.00001 0.00000 0.02058 0.02175 -2.43108 X56 -2.83429 0.00003 0.00000 0.01043 0.00954 -2.82475 Y56 3.01314 -0.00001 0.00000 0.01960 0.02078 3.03391 Z56 -6.85762 0.00003 0.00000 0.01293 0.01376 -6.84386 X57 0.23541 0.00000 0.00000 -0.00296 -0.00383 0.23159 Y57 0.46897 0.00001 0.00000 0.00431 0.00535 0.47432 Z57 -6.11722 0.00000 0.00000 0.01678 0.01704 -6.10018 X58 -3.42073 0.00002 0.00000 0.01764 0.01690 -3.40383 Y58 6.34484 -0.00002 0.00000 0.01750 0.01817 6.36301 Z58 -3.81709 0.00000 0.00000 0.01613 0.01755 -3.79954 X59 -0.85528 0.00001 0.00000 0.01045 0.00986 -0.84542 Y59 6.39944 0.00001 0.00000 -0.00180 -0.00166 6.39778 Z59 -0.69624 -0.00001 0.00000 0.02432 0.02563 -0.67061 X60 -4.16557 0.00002 0.00000 0.01795 0.01711 -4.14847 Y60 5.11798 0.00000 0.00000 0.02466 0.02571 5.14369 Z60 -6.02254 0.00000 0.00000 0.01220 0.01345 -6.00909 X61 -3.40922 0.00001 0.00000 0.01062 0.00965 -3.39957 Y61 2.04159 0.00001 0.00000 0.02491 0.02638 2.06797 Z61 -8.56637 0.00001 0.00000 0.00979 0.01049 -8.55588 X62 -4.47029 0.00002 0.00000 0.02343 0.02274 -4.44756 Y62 7.96934 0.00001 0.00000 0.02135 0.02191 7.99125 Z62 -3.14366 0.00001 0.00000 0.01604 0.01778 -3.12588 X63 -5.78665 0.00003 0.00000 0.02411 0.02322 -5.76343 Y63 5.79442 0.00001 0.00000 0.03400 0.03522 5.82964 Z63 -7.07590 0.00000 0.00000 0.00865 0.01009 -7.06582 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.091189 0.001800 NO RMS Displacement 0.021811 0.001200 NO Predicted change in Energy=-1.238115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221939 2.259941 -0.770145 2 8 0 1.959612 2.493833 0.421848 3 6 0 -0.143542 1.756482 -0.287073 4 8 0 -0.018977 1.710359 1.112077 5 6 0 -1.910009 -0.054820 -0.265931 6 8 0 -2.513078 -1.071381 -1.032607 7 6 0 -2.943921 1.072795 -0.314016 8 8 0 -3.481384 0.906809 -1.615230 9 6 0 -2.394012 2.469148 -0.103106 10 8 0 -1.125724 2.683212 -0.704600 11 6 0 0.495886 4.045995 1.587403 12 6 0 1.665012 2.153295 2.767983 13 6 0 1.025953 2.620234 1.479326 14 6 0 -3.537581 -0.491290 -1.855673 15 6 0 -4.878774 -1.064391 -1.416805 16 6 0 -3.239640 -0.742616 -3.319103 17 1 0 1.741220 1.507998 -1.361452 18 1 0 1.092566 3.176458 -1.350133 19 1 0 -1.757716 -0.409758 0.752131 20 1 0 -3.721622 0.896108 0.440534 21 1 0 -3.069096 3.200113 -0.546844 22 1 0 -2.328245 2.659296 0.972397 23 1 0 -0.269888 4.097126 2.364120 24 1 0 0.056461 4.370554 0.644491 25 1 0 1.313012 4.719080 1.853564 26 1 0 0.923063 2.140567 3.568157 27 1 0 2.464995 2.839975 3.048782 28 1 0 2.090504 1.155497 2.655952 29 1 0 -4.871156 -2.150634 -1.528093 30 1 0 -5.682805 -0.653329 -2.030806 31 1 0 -5.073566 -0.827168 -0.368904 32 1 0 -3.257259 -1.815654 -3.521062 33 1 0 -2.251883 -0.345561 -3.548049 34 1 0 -3.993706 -0.257980 -3.943224 35 8 0 -0.434221 0.354520 -2.180193 36 6 0 2.005975 -1.967536 0.150985 37 6 0 1.149283 -1.227943 0.937618 38 6 0 -0.566811 0.393441 -0.867280 39 8 0 0.465944 -0.618067 -0.856236 40 1 0 1.454460 -0.242558 1.260781 41 1 0 1.736870 -3.000447 -0.061081 42 6 0 3.218809 -1.502054 -0.472808 43 6 0 3.917121 -2.389259 -1.307649 44 6 0 3.721109 -0.201038 -0.289062 45 6 0 5.083413 -1.991766 -1.942658 46 1 0 3.533389 -3.393315 -1.456126 47 6 0 4.883444 0.191412 -0.927916 48 1 0 3.197034 0.515170 0.333533 49 6 0 5.567374 -0.700846 -1.753608 50 1 0 5.612845 -2.684319 -2.585893 51 1 0 5.261376 1.197386 -0.785780 52 1 0 6.478078 -0.386450 -2.250226 53 6 0 0.028680 -1.815791 1.686677 54 6 0 -0.377745 -1.200219 2.873180 55 6 0 -0.673279 -2.935130 1.229394 56 6 0 -1.454616 -1.698069 3.595398 57 1 0 0.145198 -0.317451 3.221532 58 6 0 -1.750472 -3.429040 1.949525 59 1 0 -0.405939 -3.397503 0.286382 60 6 0 -2.145055 -2.812885 3.134172 61 1 0 -1.759341 -1.209437 4.513525 62 1 0 -2.295126 -4.289217 1.578065 63 1 0 -2.992340 -3.197134 3.690286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1701002 0.1131127 0.1041117 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 3823.4020275779 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 = 3823.3377698224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-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= 0.999977 -0.006178 -0.001199 -0.002524 Ang= -0.78 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= 45419643. Iteration 1 A*A^-1 deviation from unit magnitude is 1.93D-14 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 3884 380. Iteration 1 A^-1*A deviation from unit magnitude is 1.93D-14 for 638. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 3777 2274. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15622447 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016476 0.000004690 0.000023759 2 8 0.000002900 0.000017518 0.000002293 3 6 -0.000011967 0.000029199 0.000045021 4 8 0.000019827 -0.000061943 -0.000040010 5 6 -0.000009051 -0.000031610 -0.000010350 6 8 -0.000063719 -0.000030252 -0.000055561 7 6 -0.000002712 0.000005501 0.000007208 8 8 -0.000025020 -0.000038709 -0.000027177 9 6 0.000009187 0.000010713 0.000016066 10 8 0.000000235 -0.000049264 -0.000016477 11 6 0.000016929 0.000000677 0.000008499 12 6 -0.000001051 0.000003105 0.000010908 13 6 -0.000030806 0.000002097 -0.000005338 14 6 0.000020424 -0.000004244 -0.000010507 15 6 -0.000019393 -0.000015683 -0.000007438 16 6 -0.000011871 -0.000001846 0.000015656 17 1 -0.000033333 0.000001842 0.000004933 18 1 -0.000000309 0.000003351 0.000004365 19 1 -0.000018701 -0.000001100 0.000004853 20 1 -0.000005616 -0.000014370 -0.000000562 21 1 -0.000004086 -0.000008636 -0.000000760 22 1 0.000000627 -0.000007384 -0.000005735 23 1 0.000008323 0.000002528 0.000001700 24 1 0.000008560 0.000002028 -0.000003583 25 1 0.000000753 0.000010148 0.000005689 26 1 0.000009549 0.000004342 0.000011737 27 1 -0.000002340 0.000012916 0.000010910 28 1 0.000000527 -0.000000835 0.000006558 29 1 -0.000017613 -0.000012956 -0.000005272 30 1 -0.000017737 -0.000011695 -0.000006087 31 1 -0.000015404 -0.000012073 -0.000004290 32 1 -0.000021846 -0.000011053 -0.000002898 33 1 -0.000008150 0.000007237 -0.000017484 34 1 -0.000017023 -0.000007139 -0.000005368 35 8 -0.000363337 -0.000381245 0.000318324 36 6 -0.000597803 -0.000194860 -0.001084895 37 6 0.000768178 0.001185289 0.000929329 38 6 0.000146921 0.000164329 0.000230228 39 8 -0.000299172 -0.000278819 0.000186405 40 1 0.000164747 0.000365264 0.000037218 41 1 0.000233902 -0.000938912 -0.000399572 42 6 0.000100266 -0.000139266 -0.000141268 43 6 0.000112501 0.000037167 -0.000024227 44 6 -0.000105050 0.000292788 0.000097938 45 6 0.000106965 -0.000327020 -0.000069893 46 1 0.000189554 -0.000343576 -0.000112432 47 6 0.000005240 0.000014272 0.000032699 48 1 -0.000003285 0.000095597 0.000037596 49 6 -0.000200965 0.000367458 0.000018437 50 1 0.000020292 -0.000112083 -0.000074925 51 1 -0.000134189 0.000325131 0.000075754 52 1 -0.000050018 0.000073082 -0.000000047 53 6 0.000062484 -0.000057065 -0.000025236 54 6 -0.000042507 0.000029443 -0.000033266 55 6 -0.000066572 0.000017012 -0.000016841 56 6 0.000045363 -0.000018027 0.000039561 57 1 -0.000006650 0.000016914 -0.000011974 58 6 0.000054078 -0.000017449 0.000037879 59 1 0.000013138 0.000013139 -0.000035117 60 6 0.000022192 -0.000005162 -0.000002056 61 1 0.000010511 0.000009751 0.000009660 62 1 0.000025746 0.000002414 0.000008199 63 1 0.000043849 0.000007332 0.000017263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185289 RMS 0.000195723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.13224 0.00013 0.00021 0.00038 0.00043 Eigenvalues --- 0.00056 0.00066 0.00093 0.00096 0.00125 Eigenvalues --- 0.00148 0.00169 0.00181 0.00183 0.00241 Eigenvalues --- 0.00265 0.00294 0.00326 0.00428 0.00453 Eigenvalues --- 0.00631 0.00727 0.00806 0.00841 0.00874 Eigenvalues --- 0.01113 0.01179 0.01458 0.01477 0.01508 Eigenvalues --- 0.01573 0.01703 0.01869 0.01921 0.02452 Eigenvalues --- 0.02609 0.02751 0.03071 0.03159 0.03200 Eigenvalues --- 0.03303 0.03414 0.03551 0.03815 0.04206 Eigenvalues --- 0.04506 0.04691 0.05054 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06327 0.06477 0.06527 0.06744 0.07079 Eigenvalues --- 0.07291 0.07506 0.07676 0.07812 0.08105 Eigenvalues --- 0.08695 0.08717 0.09069 0.09453 0.09593 Eigenvalues --- 0.09728 0.09885 0.10332 0.10348 0.10396 Eigenvalues --- 0.10537 0.10625 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12053 0.12303 0.12970 0.13116 Eigenvalues --- 0.13207 0.13868 0.14575 0.14744 0.15662 Eigenvalues --- 0.16307 0.17728 0.17890 0.18359 0.18453 Eigenvalues --- 0.18622 0.19768 0.20019 0.20431 0.20717 Eigenvalues --- 0.20771 0.21162 0.21912 0.22301 0.22521 Eigenvalues --- 0.23354 0.23799 0.24571 0.24909 0.25588 Eigenvalues --- 0.26106 0.26962 0.30145 0.30393 0.32702 Eigenvalues --- 0.34356 0.35588 0.37627 0.37768 0.40872 Eigenvalues --- 0.41537 0.42895 0.44287 0.44835 0.46083 Eigenvalues --- 0.48617 0.49839 0.53036 0.55210 0.56901 Eigenvalues --- 0.57001 0.58079 0.60020 0.61549 0.62997 Eigenvalues --- 0.64535 0.66802 0.68340 0.68702 0.68953 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78620 Eigenvalues --- 0.78666 0.79290 0.79397 0.81025 0.81130 Eigenvalues --- 0.83068 0.83597 0.83901 0.84945 0.85351 Eigenvalues --- 0.85700 0.85875 0.86904 0.87737 0.88656 Eigenvalues --- 0.89724 0.90108 0.91532 0.93549 0.95163 Eigenvalues --- 0.98580 1.02069 1.02732 1.02905 1.10568 Eigenvalues --- 1.11099 1.13608 1.14156 1.25956 1.30380 Eigenvalues --- 1.30578 1.30829 1.33594 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69345 -0.31398 -0.31119 -0.24382 0.22354 X37 X35 Z38 Y37 Z36 1 0.21850 0.21588 -0.20225 0.19306 -0.12899 RFO step: Lambda0=1.137102712D-06 Lambda=-1.35362943D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 TrRot= -0.000697 -0.000274 0.000719 -1.114973 0.000163 1.114947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.36242 -0.00002 0.00000 -0.01227 -0.01297 2.34945 Y1 -4.21391 0.00000 0.00000 -0.00606 -0.00662 -4.22053 Z1 1.53147 0.00002 0.00000 0.01815 0.01809 1.54956 X2 3.74902 0.00000 0.00000 -0.00295 -0.00381 3.74521 Y2 -4.68741 0.00002 0.00000 -0.00120 -0.00146 -4.68887 Z2 -0.71923 0.00000 0.00000 0.02282 0.02258 -0.69665 X3 -0.23351 -0.00001 0.00000 -0.00911 -0.00985 -0.24336 Y3 -3.31081 0.00003 0.00000 -0.00653 -0.00688 -3.31770 Z3 0.61361 0.00005 0.00000 0.00922 0.00947 0.62308 X4 -0.01354 0.00002 0.00000 0.00007 -0.00085 -0.01440 Y4 -3.27648 -0.00006 0.00000 -0.00498 -0.00495 -3.28144 Z4 -2.03295 -0.00004 0.00000 0.00986 0.01010 -2.02285 X5 -3.61032 -0.00001 0.00000 -0.01076 -0.01142 -3.62174 Y5 0.07288 -0.00003 0.00000 -0.00913 -0.00939 0.06349 Z5 0.52110 -0.00001 0.00000 -0.00309 -0.00210 0.51900 X6 -4.76370 -0.00006 0.00000 -0.01919 -0.01969 -4.78339 Y6 2.01098 -0.00003 0.00000 -0.01046 -0.01090 2.00008 Z6 1.93589 -0.00006 0.00000 -0.00780 -0.00644 1.92945 X7 -5.53938 0.00000 0.00000 -0.00911 -0.00982 -5.54919 Y7 -2.07738 0.00001 0.00000 -0.01119 -0.01142 -2.08880 Z7 0.66761 0.00001 0.00000 -0.00963 -0.00882 0.65879 X8 -6.54509 -0.00003 0.00000 -0.01683 -0.01735 -6.56244 Y8 -1.72361 -0.00004 0.00000 -0.01303 -0.01359 -1.73720 Z8 3.12520 -0.00003 0.00000 -0.01254 -0.01160 3.11359 X9 -4.47261 0.00001 0.00000 -0.00641 -0.00720 -4.47981 Y9 -4.71208 0.00001 0.00000 -0.01021 -0.01042 -4.72250 Z9 0.31840 0.00002 0.00000 -0.00668 -0.00633 0.31207 X10 -2.06530 0.00000 0.00000 -0.01036 -0.01108 -2.07638 Y10 -5.06582 -0.00005 0.00000 -0.00836 -0.00879 -5.07461 Z10 1.44961 -0.00002 0.00000 0.00198 0.00211 1.45172 X11 1.00436 0.00002 0.00000 0.00995 0.00885 1.01321 Y11 -7.69689 0.00000 0.00000 -0.00190 -0.00178 -7.69867 Z11 -2.84423 0.00001 0.00000 0.00737 0.00689 -2.83734 X12 3.16088 0.00000 0.00000 0.01326 0.01209 3.17298 Y12 -4.14326 0.00000 0.00000 0.00557 0.00596 -4.13730 Z12 -5.16203 0.00001 0.00000 0.02124 0.02112 -5.14091 X13 1.97660 -0.00003 0.00000 0.00508 0.00406 1.98066 Y13 -4.98786 0.00000 0.00000 -0.00068 -0.00061 -4.98846 Z13 -2.70207 -0.00001 0.00000 0.01515 0.01500 -2.68707 X14 -6.67869 0.00002 0.00000 -0.02213 -0.02255 -6.70124 Y14 0.92601 0.00000 0.00000 -0.01320 -0.01382 0.91219 Z14 3.52483 -0.00001 0.00000 -0.01308 -0.01174 3.51309 X15 -9.22975 -0.00002 0.00000 -0.02175 -0.02220 -9.25195 Y15 1.96294 -0.00002 0.00000 -0.01793 -0.01836 1.94458 Z15 2.68746 -0.00001 0.00000 -0.02035 -0.01869 2.66878 X16 -6.10599 -0.00001 0.00000 -0.03122 -0.03143 -6.13743 Y16 1.46511 0.00000 0.00000 -0.01185 -0.01289 1.45222 Z16 6.27653 0.00002 0.00000 -0.01137 -0.01000 6.26653 X17 3.33366 -0.00003 0.00000 -0.01789 -0.01847 3.31519 Y17 -2.75893 0.00000 0.00000 -0.00723 -0.00798 -2.76691 Z17 2.61333 0.00000 0.00000 0.02484 0.02492 2.63824 X18 2.14353 0.00000 0.00000 -0.01556 -0.01621 2.12731 Y18 -5.92514 0.00000 0.00000 -0.00814 -0.00886 -5.93400 Z18 2.66483 0.00000 0.00000 0.01428 0.01397 2.67881 X19 -3.34063 -0.00002 0.00000 -0.00472 -0.00550 -3.34613 Y19 0.70630 0.00000 0.00000 -0.00861 -0.00859 0.69771 Z19 -1.41797 0.00000 0.00000 -0.00213 -0.00107 -1.41904 X20 -7.02046 -0.00001 0.00000 -0.00508 -0.00587 -7.02633 Y20 -1.78993 -0.00001 0.00000 -0.01201 -0.01199 -1.80192 Z20 -0.75656 0.00000 0.00000 -0.01402 -0.01306 -0.76962 X21 -5.72803 0.00000 0.00000 -0.00862 -0.00939 -5.73742 Y21 -6.08971 -0.00001 0.00000 -0.01126 -0.01156 -6.10127 Z21 1.19288 0.00000 0.00000 -0.01147 -0.01123 1.18165 X22 -4.35536 0.00000 0.00000 0.00126 0.00031 -4.35504 Y22 -5.11253 -0.00001 0.00000 -0.00978 -0.00970 -5.12223 Z22 -1.70673 -0.00001 0.00000 -0.00634 -0.00606 -1.71279 X23 -0.44954 0.00001 0.00000 0.01595 0.01475 -0.43479 Y23 -7.84047 0.00000 0.00000 -0.00199 -0.00163 -7.84210 Z23 -4.30142 0.00000 0.00000 0.00138 0.00098 -4.30043 X24 0.19069 0.00001 0.00000 0.00369 0.00270 0.19340 Y24 -8.28198 0.00000 0.00000 -0.00567 -0.00580 -8.28777 Z24 -1.04526 0.00000 0.00000 0.00333 0.00282 -1.04243 X25 2.56003 0.00000 0.00000 0.01381 0.01264 2.57267 Y25 -8.96174 0.00001 0.00000 0.00117 0.00132 -8.96042 Z25 -3.32928 0.00001 0.00000 0.01177 0.01099 -3.31829 X26 1.75039 0.00001 0.00000 0.01857 0.01729 1.76769 Y26 -4.16662 0.00000 0.00000 0.00732 0.00798 -4.15865 Z26 -6.66631 0.00001 0.00000 0.01627 0.01625 -6.65006 X27 4.68430 0.00000 0.00000 0.01653 0.01529 4.69959 Y27 -5.43474 0.00001 0.00000 0.00838 0.00881 -5.42592 Z27 -5.67401 0.00001 0.00000 0.02388 0.02347 -5.65054 X28 3.94471 0.00000 0.00000 0.01039 0.00928 3.95398 Y28 -2.24479 0.00000 0.00000 0.00616 0.00651 -2.23828 Z28 -4.99437 0.00001 0.00000 0.02819 0.02830 -4.96607 X29 -9.23743 -0.00002 0.00000 -0.02607 -0.02647 -9.26390 Y29 4.01964 -0.00001 0.00000 -0.01788 -0.01833 4.00131 Z29 2.85472 -0.00001 0.00000 -0.02132 -0.01935 2.83538 X30 -10.73391 -0.00002 0.00000 -0.02343 -0.02382 -10.75773 Y30 1.19369 -0.00001 0.00000 -0.02015 -0.02071 1.17298 Z30 3.87237 -0.00001 0.00000 -0.02387 -0.02221 3.85016 X31 -9.60356 -0.00002 0.00000 -0.01595 -0.01656 -9.62011 Y31 1.46914 -0.00001 0.00000 -0.01965 -0.01978 1.44936 Z31 0.71915 0.00000 0.00000 -0.02103 -0.01941 0.69974 X32 -6.16014 -0.00002 0.00000 -0.03955 -0.03969 -6.19983 Y32 3.49991 -0.00001 0.00000 -0.01215 -0.01323 3.48668 Z32 6.61588 0.00000 0.00000 -0.01083 -0.00915 6.60673 X33 -4.22870 -0.00001 0.00000 -0.02976 -0.02996 -4.25866 Y33 0.74496 0.00001 0.00000 -0.00520 -0.00635 0.73862 Z33 6.71414 -0.00002 0.00000 -0.00658 -0.00545 6.70869 X34 -7.51406 -0.00002 0.00000 -0.03130 -0.03144 -7.54551 Y34 0.55831 -0.00001 0.00000 -0.01731 -0.01849 0.53983 Z34 7.48293 -0.00001 0.00000 -0.01552 -0.01418 7.46874 X35 -0.79322 -0.00036 0.00000 -0.02109 -0.02151 -0.81473 Y35 -0.59337 -0.00038 0.00000 -0.00500 -0.00586 -0.59923 Z35 4.13798 0.00032 0.00000 0.00698 0.00767 4.14565 X36 3.74405 -0.00060 0.00000 0.01270 0.01207 3.75611 Y36 3.75269 -0.00019 0.00000 0.00339 0.00308 3.75577 Z36 -0.38425 -0.00108 0.00000 -0.00124 -0.00024 -0.38449 X37 2.13296 0.00077 0.00000 -0.00252 -0.00329 2.12967 Y37 2.30616 0.00119 0.00000 0.00281 0.00275 2.30891 Z37 -1.83199 0.00093 0.00000 0.02009 0.02099 -1.81100 X38 -1.05646 0.00015 0.00000 -0.01276 -0.01336 -1.06982 Y38 -0.72173 0.00016 0.00000 -0.00589 -0.00638 -0.72811 Z38 1.66048 0.00023 0.00000 0.00525 0.00594 1.66643 X39 0.87327 -0.00030 0.00000 -0.01397 -0.01453 0.85874 Y39 1.21062 -0.00028 0.00000 -0.00690 -0.00743 1.20319 Z39 1.58855 0.00019 0.00000 0.00916 0.00999 1.59854 X40 2.72735 0.00016 0.00000 -0.00499 -0.00585 2.72150 Y40 0.43823 0.00037 0.00000 0.00372 0.00373 0.44196 Z40 -2.40689 0.00004 0.00000 0.01697 0.01755 -2.38933 X41 3.21566 0.00023 0.00000 0.02413 0.02357 3.23923 Y41 5.70677 -0.00094 0.00000 0.00680 0.00644 5.71321 Z41 -0.02151 -0.00040 0.00000 -0.01340 -0.01208 -0.03359 X42 6.05217 0.00010 0.00000 0.01614 0.01557 6.06774 Y42 2.92368 -0.00014 0.00000 0.00317 0.00263 2.92631 Z42 0.79962 -0.00014 0.00000 -0.01117 -0.01045 0.78916 X43 7.36132 0.00011 0.00000 0.04879 0.04838 7.40970 Y43 4.64764 0.00004 0.00000 0.01831 0.01751 4.66515 Z43 2.33431 -0.00002 0.00000 -0.05394 -0.05307 2.28123 X44 7.02722 -0.00011 0.00000 -0.00851 -0.00915 7.01807 Y44 0.46916 0.00029 0.00000 -0.01070 -0.01123 0.45793 Z44 0.49847 0.00010 0.00000 0.01809 0.01837 0.51684 X45 9.58017 0.00011 0.00000 0.05557 0.05522 9.63539 Y45 3.94654 -0.00033 0.00000 0.01955 0.01853 3.96506 Z45 3.53718 -0.00007 0.00000 -0.06759 -0.06698 3.47020 X46 6.61630 0.00019 0.00000 0.06913 0.06878 6.68508 Y46 6.54226 -0.00034 0.00000 0.02941 0.02860 6.57086 Z46 2.57928 -0.00011 0.00000 -0.07806 -0.07686 2.50242 X47 9.23852 0.00001 0.00000 -0.00188 -0.00246 9.23606 Y47 -0.22235 0.00001 0.00000 -0.00936 -0.01012 -0.23246 Z47 1.70845 0.00003 0.00000 0.00551 0.00553 1.71398 X48 6.04583 0.00000 0.00000 -0.03185 -0.03262 6.01322 Y48 -0.91965 0.00010 0.00000 -0.02110 -0.02144 -0.94109 Z48 -0.64386 0.00004 0.00000 0.04992 0.05007 -0.59379 X49 10.52029 -0.00020 0.00000 0.02988 0.02945 10.54974 Y49 1.51049 0.00037 0.00000 0.00555 0.00454 1.51503 Z49 3.22581 0.00002 0.00000 -0.03734 -0.03715 3.18866 X50 10.57239 0.00002 0.00000 0.08133 0.08110 10.65349 Y50 5.29159 -0.00011 0.00000 0.03113 0.02991 5.32151 Z50 4.71938 -0.00007 0.00000 -0.10164 -0.10091 4.61847 X51 9.97269 -0.00013 0.00000 -0.02131 -0.02195 9.95074 Y51 -2.12046 0.00033 0.00000 -0.01981 -0.02056 -2.14102 Z51 1.47559 0.00008 0.00000 0.02915 0.02884 1.50444 X52 12.25298 -0.00005 0.00000 0.03491 0.03453 12.28751 Y52 0.95548 0.00007 0.00000 0.00637 0.00518 0.96066 Z52 4.16669 0.00000 0.00000 -0.04690 -0.04692 4.11977 X53 -0.00479 0.00006 0.00000 -0.00011 -0.00096 -0.00575 Y53 3.36333 -0.00006 0.00000 0.00865 0.00885 3.37219 Z53 -3.25835 -0.00003 0.00000 0.01982 0.02103 -3.23732 X54 -0.77184 -0.00004 0.00000 0.00012 -0.00091 -0.77275 Y54 2.14478 0.00003 0.00000 0.01547 0.01601 2.16079 Z54 -5.47130 -0.00003 0.00000 0.01615 0.01724 -5.45406 X55 -1.35041 -0.00007 0.00000 0.00530 0.00457 -1.34585 Y55 5.48125 0.00002 0.00000 0.01097 0.01109 5.49233 Z55 -2.43108 -0.00002 0.00000 0.02193 0.02355 -2.40754 X56 -2.82475 0.00005 0.00000 0.00534 0.00423 -2.82052 Y56 3.03391 -0.00002 0.00000 0.02494 0.02573 3.05965 Z56 -6.84386 0.00004 0.00000 0.01445 0.01582 -6.82804 X57 0.23159 -0.00001 0.00000 -0.00357 -0.00469 0.22690 Y57 0.47432 0.00002 0.00000 0.01388 0.01449 0.48882 Z57 -6.10018 -0.00001 0.00000 0.01407 0.01485 -6.08533 X58 -3.40383 0.00005 0.00000 0.01087 0.01007 -3.39377 Y58 6.36301 -0.00002 0.00000 0.02082 0.02119 6.38420 Z58 -3.79954 0.00004 0.00000 0.01993 0.02183 -3.77772 X59 -0.84542 0.00001 0.00000 0.00692 0.00634 -0.83908 Y59 6.39778 0.00001 0.00000 0.00637 0.00621 6.40399 Z59 -0.67061 -0.00004 0.00000 0.02393 0.02565 -0.64496 X60 -4.14847 0.00002 0.00000 0.01099 0.00999 -4.13848 Y60 5.14369 -0.00001 0.00000 0.02786 0.02857 5.17225 Z60 -6.00909 0.00000 0.00000 0.01606 0.01783 -5.99126 X61 -3.39957 0.00001 0.00000 0.00535 0.00410 -3.39548 Y61 2.06797 0.00001 0.00000 0.03057 0.03163 2.09960 Z61 -8.55588 0.00001 0.00000 0.01124 0.01251 -8.54337 X62 -4.44756 0.00003 0.00000 0.01566 0.01494 -4.43262 Y62 7.99125 0.00000 0.00000 0.02346 0.02375 8.01500 Z62 -3.12588 0.00001 0.00000 0.02103 0.02324 -3.10264 X63 -5.76343 0.00004 0.00000 0.01577 0.01472 -5.74871 Y63 5.82964 0.00001 0.00000 0.03598 0.03688 5.86653 Z63 -7.06582 0.00002 0.00000 0.01403 0.01602 -7.04980 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.100910 0.001800 NO RMS Displacement 0.021806 0.001200 NO Predicted change in Energy=-5.990877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206425 2.277346 -0.751871 2 8 0 1.950850 2.495504 0.438954 3 6 0 -0.154599 1.763021 -0.267892 4 8 0 -0.021972 1.698045 1.129855 5 6 0 -1.915767 -0.053231 -0.260445 6 8 0 -2.521532 -1.061023 -1.036702 7 6 0 -2.952676 1.072402 -0.287882 8 8 0 -3.496492 0.922714 -1.588436 9 6 0 -2.405573 2.467248 -0.061236 10 8 0 -1.141435 2.692701 -0.667137 11 6 0 0.491341 4.027311 1.636232 12 6 0 1.671129 2.119429 2.781638 13 6 0 1.023354 2.604366 1.504013 14 6 0 -3.551318 -0.472218 -1.846968 15 6 0 -4.889426 -1.053250 -1.408951 16 6 0 -3.260525 -0.703872 -3.315121 17 1 0 1.723930 1.535767 -1.357693 18 1 0 1.070978 3.202031 -1.317277 19 1 0 -1.756873 -0.421320 0.751952 20 1 0 -3.725989 0.883481 0.468230 21 1 0 -3.085229 3.202190 -0.491245 22 1 0 -2.334047 2.643186 1.016335 23 1 0 -0.269711 4.065541 2.418334 24 1 0 0.045455 4.364720 0.700874 25 1 0 1.308825 4.698057 1.907157 26 1 0 0.933810 2.092610 3.585727 27 1 0 2.471149 2.803616 3.068353 28 1 0 2.098177 1.124438 2.651806 29 1 0 -4.880690 -2.137969 -1.534124 30 1 0 -5.697057 -0.635716 -2.013827 31 1 0 -5.079678 -0.829653 -0.357220 32 1 0 -3.279393 -1.774090 -3.531505 33 1 0 -2.273803 -0.303894 -3.543547 34 1 0 -4.017631 -0.210750 -3.928861 35 8 0 -0.451002 0.384354 -2.177606 36 6 0 2.020014 -1.964439 0.121438 37 6 0 1.154411 -1.237670 0.908421 38 6 0 -0.576459 0.405929 -0.863119 39 8 0 0.459042 -0.601541 -0.869729 40 1 0 1.455691 -0.256182 1.245616 41 1 0 1.760044 -2.997285 -0.097407 42 6 0 3.231780 -1.486663 -0.493468 43 6 0 3.948823 -2.368881 -1.319263 44 6 0 3.716840 -0.178835 -0.308678 45 6 0 5.116045 -1.959912 -1.944259 46 1 0 3.579091 -3.378323 -1.467751 47 6 0 4.880029 0.225096 -0.938145 48 1 0 3.179151 0.533174 0.307920 49 6 0 5.582250 -0.662229 -1.754785 50 1 0 5.660261 -2.648622 -2.580049 51 1 0 5.244431 1.236176 -0.795723 52 1 0 6.493522 -0.338764 -2.244104 53 6 0 0.038736 -1.842258 1.652030 54 6 0 -0.366982 -1.247511 2.849269 55 6 0 -0.657582 -2.958955 1.180260 56 6 0 -1.437763 -1.763530 3.567822 57 1 0 0.151796 -0.366901 3.209324 58 6 0 -1.728509 -3.471210 1.896927 59 1 0 -0.389928 -3.405398 0.229651 60 6 0 -2.122452 -2.875938 3.092397 61 1 0 -1.742066 -1.291178 4.494587 62 1 0 -2.268531 -4.329565 1.514607 63 1 0 -2.964630 -3.274682 3.646077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1703624 0.1129831 0.1036201 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 3821.8614209989 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 = 3821.7972180840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-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= 0.999976 -0.006685 -0.001061 -0.001692 Ang= -0.80 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= 45606603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 3891. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 3883 147. Iteration 1 A^-1*A deviation from unit magnitude is 1.17D-14 for 3891. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 3858 132. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15626509 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002151 0.000005234 -0.000005816 2 8 -0.000024938 -0.000017847 0.000019432 3 6 0.000008794 0.000008458 0.000001056 4 8 0.000025604 -0.000017885 -0.000010966 5 6 -0.000012439 -0.000016047 0.000012555 6 8 -0.000004380 -0.000030146 -0.000040684 7 6 -0.000005484 0.000006822 0.000003754 8 8 -0.000006306 -0.000017486 -0.000027948 9 6 0.000004931 -0.000002452 0.000000569 10 8 0.000017399 -0.000030994 -0.000024995 11 6 0.000018353 -0.000006620 0.000002081 12 6 0.000003408 0.000002434 0.000012298 13 6 -0.000009503 0.000004435 0.000002174 14 6 0.000011031 0.000001549 -0.000008307 15 6 -0.000007010 -0.000011744 -0.000012049 16 6 -0.000011838 -0.000003082 0.000001379 17 1 -0.000037231 -0.000008691 0.000001024 18 1 0.000002060 -0.000000729 0.000005884 19 1 -0.000012251 -0.000003276 0.000016417 20 1 0.000005660 -0.000007573 0.000001876 21 1 0.000003276 -0.000003835 -0.000001599 22 1 0.000001080 -0.000001568 0.000004943 23 1 0.000013737 0.000007944 0.000006394 24 1 -0.000009645 0.000022153 0.000017944 25 1 -0.000004406 0.000008189 0.000008391 26 1 0.000014472 0.000002327 0.000016261 27 1 -0.000001739 0.000009890 0.000013276 28 1 -0.000007829 -0.000006870 -0.000013215 29 1 -0.000009454 -0.000012013 -0.000007499 30 1 -0.000007907 -0.000007479 -0.000008049 31 1 -0.000006629 -0.000005737 0.000000975 32 1 -0.000013287 -0.000019650 -0.000008656 33 1 -0.000019174 0.000011477 -0.000010224 34 1 -0.000002211 -0.000003015 -0.000009762 35 8 -0.000164442 -0.000174942 0.000100562 36 6 -0.000137767 0.000075976 -0.000435830 37 6 0.000250873 0.000489531 0.000244793 38 6 0.000015841 0.000057363 0.000099846 39 8 -0.000185748 -0.000178916 0.000223421 40 1 -0.000000658 0.000002275 0.000029249 41 1 0.000095341 -0.000255139 -0.000219782 42 6 0.000328659 -0.000054595 0.000106855 43 6 -0.000391453 -0.000181008 -0.000335724 44 6 -0.000293134 0.000481862 -0.000006079 45 6 0.000396677 -0.000483263 0.000040469 46 1 0.000107699 -0.000469746 -0.000155520 47 6 0.000385288 0.000215111 0.000347027 48 1 0.000139825 0.000341520 0.000207675 49 6 -0.000419623 0.000204496 -0.000172202 50 1 -0.000122141 -0.000378802 -0.000251785 51 1 -0.000090077 0.000452067 0.000135675 52 1 0.000060410 -0.000008273 0.000033202 53 6 0.000041015 -0.000007924 0.000009024 54 6 -0.000039084 0.000015546 -0.000024975 55 6 -0.000055962 0.000004679 -0.000035879 56 6 0.000033675 -0.000008375 0.000026940 57 1 -0.000001305 -0.000007856 0.000002136 58 6 0.000050771 -0.000004240 0.000044264 59 1 0.000001141 0.000005618 -0.000019084 60 6 0.000009510 0.000010255 0.000006653 61 1 0.000010293 0.000008325 0.000011152 62 1 0.000016561 -0.000003714 0.000005865 63 1 0.000039523 -0.000004004 0.000023143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489531 RMS 0.000136496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13224 0.00016 0.00028 0.00039 0.00043 Eigenvalues --- 0.00056 0.00065 0.00094 0.00095 0.00125 Eigenvalues --- 0.00148 0.00168 0.00180 0.00183 0.00241 Eigenvalues --- 0.00264 0.00294 0.00324 0.00428 0.00453 Eigenvalues --- 0.00631 0.00727 0.00807 0.00841 0.00874 Eigenvalues --- 0.01113 0.01179 0.01458 0.01477 0.01508 Eigenvalues --- 0.01573 0.01703 0.01869 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03071 0.03159 0.03200 Eigenvalues --- 0.03303 0.03414 0.03551 0.03815 0.04206 Eigenvalues --- 0.04506 0.04691 0.05054 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06527 0.06744 0.07079 Eigenvalues --- 0.07291 0.07506 0.07676 0.07812 0.08104 Eigenvalues --- 0.08695 0.08717 0.09069 0.09453 0.09594 Eigenvalues --- 0.09728 0.09884 0.10332 0.10349 0.10395 Eigenvalues --- 0.10537 0.10625 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12303 0.12970 0.13117 Eigenvalues --- 0.13207 0.13868 0.14575 0.14744 0.15662 Eigenvalues --- 0.16307 0.17727 0.17890 0.18360 0.18453 Eigenvalues --- 0.18622 0.19767 0.20019 0.20431 0.20717 Eigenvalues --- 0.20771 0.21162 0.21911 0.22300 0.22521 Eigenvalues --- 0.23354 0.23799 0.24572 0.24909 0.25589 Eigenvalues --- 0.26105 0.26961 0.30146 0.30393 0.32702 Eigenvalues --- 0.34356 0.35587 0.37627 0.37768 0.40869 Eigenvalues --- 0.41537 0.42896 0.44287 0.44829 0.46084 Eigenvalues --- 0.48617 0.49839 0.53036 0.55211 0.56901 Eigenvalues --- 0.57002 0.58079 0.60020 0.61549 0.62997 Eigenvalues --- 0.64536 0.66802 0.68340 0.68702 0.68953 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78620 Eigenvalues --- 0.78664 0.79289 0.79398 0.81025 0.81130 Eigenvalues --- 0.83069 0.83596 0.83903 0.84945 0.85352 Eigenvalues --- 0.85702 0.85877 0.86904 0.87739 0.88655 Eigenvalues --- 0.89724 0.90108 0.91531 0.93548 0.95164 Eigenvalues --- 0.98580 1.02069 1.02732 1.02905 1.10567 Eigenvalues --- 1.11099 1.13608 1.14154 1.25956 1.30380 Eigenvalues --- 1.30578 1.30830 1.33594 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69354 -0.31406 -0.31132 -0.24362 0.22347 X37 X35 Z38 Y37 Z36 1 0.21849 0.21570 -0.20224 0.19309 -0.12895 RFO step: Lambda0=9.134443229D-07 Lambda=-6.63015502D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 TrRot= -0.000449 0.000058 0.000719 -0.982363 0.000234 0.982325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34945 0.00000 0.00000 -0.00404 -0.00445 2.34500 Y1 -4.22053 0.00001 0.00000 0.00439 0.00405 -4.21647 Z1 1.54956 -0.00001 0.00000 0.01940 0.01899 1.56855 X2 3.74521 -0.00002 0.00000 0.00089 0.00018 3.74538 Y2 -4.68887 -0.00002 0.00000 0.00146 0.00150 -4.68737 Z2 -0.69665 0.00002 0.00000 0.02308 0.02240 -0.67425 X3 -0.24336 0.00001 0.00000 -0.00393 -0.00442 -0.24778 Y3 -3.31770 0.00001 0.00000 -0.00272 -0.00277 -3.32047 Z3 0.62308 0.00000 0.00000 0.01267 0.01277 0.63585 X4 -0.01440 0.00003 0.00000 0.00180 0.00096 -0.01344 Y4 -3.28144 -0.00002 0.00000 -0.00548 -0.00503 -3.28646 Z4 -2.02285 -0.00001 0.00000 0.01291 0.01299 -2.00986 X5 -3.62174 -0.00001 0.00000 -0.01131 -0.01169 -3.63343 Y5 0.06349 -0.00002 0.00000 -0.01191 -0.01182 0.05167 Z5 0.51900 0.00001 0.00000 -0.00461 -0.00341 0.51558 X6 -4.78339 0.00000 0.00000 -0.02263 -0.02276 -4.80615 Y6 2.00008 -0.00003 0.00000 -0.01261 -0.01274 1.98734 Z6 1.92945 -0.00004 0.00000 -0.01279 -0.01106 1.91839 X7 -5.54919 -0.00001 0.00000 -0.00590 -0.00634 -5.55554 Y7 -2.08880 0.00001 0.00000 -0.01721 -0.01706 -2.10586 Z7 0.65879 0.00000 0.00000 -0.00767 -0.00664 0.65215 X8 -6.56244 -0.00001 0.00000 -0.01570 -0.01582 -6.57826 Y8 -1.73720 -0.00002 0.00000 -0.01549 -0.01579 -1.75298 Z8 3.11359 -0.00003 0.00000 -0.01203 -0.01079 3.10280 X9 -4.47981 0.00000 0.00000 0.00151 0.00092 -4.47889 Y9 -4.72250 0.00000 0.00000 -0.01532 -0.01515 -4.73765 Z9 0.31207 0.00000 0.00000 0.00176 0.00213 0.31420 X10 -2.07638 0.00002 0.00000 -0.00121 -0.00166 -2.07805 Y10 -5.07461 -0.00003 0.00000 -0.00636 -0.00650 -5.08112 Z10 1.45172 -0.00002 0.00000 0.01024 0.01024 1.46196 X11 1.01321 0.00002 0.00000 0.01083 0.00972 1.02294 Y11 -7.69867 -0.00001 0.00000 -0.00420 -0.00363 -7.70230 Z11 -2.83734 0.00000 0.00000 0.01916 0.01825 -2.81910 X12 3.17298 0.00000 0.00000 0.00977 0.00850 3.18148 Y12 -4.13730 0.00000 0.00000 -0.00141 -0.00048 -4.13778 Z12 -5.14091 0.00001 0.00000 0.02120 0.02070 -5.12021 X13 1.98066 -0.00001 0.00000 0.00596 0.00497 1.98563 Y13 -4.98846 0.00000 0.00000 -0.00263 -0.00213 -4.99059 Z13 -2.68707 0.00000 0.00000 0.01893 0.01842 -2.66866 X14 -6.70124 0.00001 0.00000 -0.02585 -0.02581 -6.72705 Y14 0.91219 0.00000 0.00000 -0.01511 -0.01547 0.89672 Z14 3.51309 -0.00001 0.00000 -0.01837 -0.01661 3.49648 X15 -9.25195 -0.00001 0.00000 -0.02606 -0.02609 -9.27804 Y15 1.94458 -0.00001 0.00000 -0.02574 -0.02584 1.91875 Z15 2.66878 -0.00001 0.00000 -0.03113 -0.02883 2.63995 X16 -6.13743 -0.00001 0.00000 -0.03909 -0.03867 -6.17609 Y16 1.45222 0.00000 0.00000 -0.00726 -0.00818 1.44404 Z16 6.26653 0.00000 0.00000 -0.01720 -0.01540 6.25113 X17 3.31519 -0.00004 0.00000 -0.00910 -0.00931 3.30588 Y17 -2.76691 -0.00001 0.00000 0.00912 0.00853 -2.75838 Z17 2.63824 0.00000 0.00000 0.01763 0.01738 2.65562 X18 2.12731 0.00000 0.00000 -0.00258 -0.00290 2.12441 Y18 -5.93400 0.00000 0.00000 0.00684 0.00629 -5.92771 Z18 2.67881 0.00001 0.00000 0.02330 0.02258 2.70139 X19 -3.34613 -0.00001 0.00000 -0.00631 -0.00692 -3.35305 Y19 0.69771 0.00000 0.00000 -0.01440 -0.01393 0.68378 Z19 -1.41904 0.00002 0.00000 -0.00469 -0.00341 -1.42244 X20 -7.02633 0.00001 0.00000 -0.00149 -0.00211 -7.02844 Y20 -1.80192 -0.00001 0.00000 -0.02377 -0.02328 -1.82521 Z20 -0.76962 0.00000 0.00000 -0.01358 -0.01230 -0.78192 X21 -5.73742 0.00000 0.00000 0.00216 0.00163 -5.73578 Y21 -6.10127 0.00000 0.00000 -0.01624 -0.01619 -6.11747 Z21 1.18165 0.00000 0.00000 0.00123 0.00150 1.18315 X22 -4.35504 0.00000 0.00000 0.00896 0.00809 -4.34695 Y22 -5.12223 0.00000 0.00000 -0.02006 -0.01950 -5.14173 Z22 -1.71279 0.00000 0.00000 0.00317 0.00345 -1.70933 X23 -0.43479 0.00001 0.00000 0.01564 0.01433 -0.42047 Y23 -7.84210 0.00001 0.00000 -0.00828 -0.00737 -7.84947 Z23 -4.30043 0.00001 0.00000 0.01479 0.01404 -4.28640 X24 0.19340 -0.00001 0.00000 0.00609 0.00519 0.19859 Y24 -8.28777 0.00002 0.00000 -0.00240 -0.00215 -8.28993 Z24 -1.04243 0.00002 0.00000 0.01764 0.01672 -1.02572 X25 2.57267 0.00000 0.00000 0.01432 0.01310 2.58578 Y25 -8.96042 0.00001 0.00000 -0.00238 -0.00178 -8.96220 Z25 -3.31829 0.00001 0.00000 0.02582 0.02446 -3.29383 X26 1.76769 0.00001 0.00000 0.01393 0.01245 1.78014 Y26 -4.15865 0.00000 0.00000 -0.00877 -0.00749 -4.16614 Z26 -6.65006 0.00002 0.00000 0.01748 0.01716 -6.63290 X27 4.69959 0.00000 0.00000 0.01623 0.01485 4.71443 Y27 -5.42592 0.00001 0.00000 0.00377 0.00474 -5.42118 Z27 -5.65054 0.00001 0.00000 0.02731 0.02636 -5.62418 X28 3.95398 -0.00001 0.00000 0.00142 0.00024 3.95422 Y28 -2.23828 -0.00001 0.00000 0.00217 0.00304 -2.23524 Z28 -4.96607 -0.00001 0.00000 0.02042 0.02019 -4.94588 X29 -9.26390 -0.00001 0.00000 -0.03392 -0.03385 -9.29775 Y29 4.00131 -0.00001 0.00000 -0.02537 -0.02550 3.97581 Z29 2.83538 -0.00001 0.00000 -0.03638 -0.03368 2.80170 X30 -10.75773 -0.00001 0.00000 -0.02810 -0.02801 -10.78574 Y30 1.17298 -0.00001 0.00000 -0.02799 -0.02826 1.14472 Z30 3.85016 -0.00001 0.00000 -0.03515 -0.03281 3.81735 X31 -9.62011 -0.00001 0.00000 -0.01681 -0.01712 -9.63724 Y31 1.44936 -0.00001 0.00000 -0.03204 -0.03174 1.41761 Z31 0.69974 0.00000 0.00000 -0.03129 -0.02904 0.67070 X32 -6.19983 -0.00001 0.00000 -0.05197 -0.05143 -6.25126 Y32 3.48668 -0.00002 0.00000 -0.00707 -0.00805 3.47863 Z32 6.60673 -0.00001 0.00000 -0.02060 -0.01839 6.58834 X33 -4.25866 -0.00002 0.00000 -0.03662 -0.03617 -4.29483 Y33 0.73862 0.00001 0.00000 0.00407 0.00299 0.74160 Z33 6.70869 -0.00001 0.00000 -0.00905 -0.00763 6.70106 X34 -7.54551 0.00000 0.00000 -0.03850 -0.03796 -7.58347 Y34 0.53983 0.00000 0.00000 -0.01341 -0.01451 0.52532 Z34 7.46874 -0.00001 0.00000 -0.02117 -0.01936 7.44938 X35 -0.81473 -0.00016 0.00000 -0.02187 -0.02180 -0.83653 Y35 -0.59923 -0.00017 0.00000 0.00250 0.00178 -0.59745 Z35 4.14565 0.00010 0.00000 0.00725 0.00796 4.15361 X36 3.75611 -0.00014 0.00000 0.02026 0.01991 3.77602 Y36 3.75577 0.00008 0.00000 0.00363 0.00362 3.75939 Z36 -0.38449 -0.00044 0.00000 -0.01616 -0.01520 -0.39969 X37 2.12967 0.00025 0.00000 -0.00898 -0.00958 2.12010 Y37 2.30891 0.00049 0.00000 -0.00321 -0.00289 2.30603 Z37 -1.81100 0.00024 0.00000 0.02185 0.02275 -1.78825 X38 -1.06982 0.00002 0.00000 -0.01215 -0.01241 -1.08223 Y38 -0.72811 0.00006 0.00000 -0.00212 -0.00234 -0.73046 Z38 1.66643 0.00010 0.00000 0.00540 0.00611 1.67254 X39 0.85874 -0.00019 0.00000 -0.01816 -0.01836 0.84038 Y39 1.20319 -0.00018 0.00000 0.00084 0.00056 1.20374 Z39 1.59854 0.00022 0.00000 0.00877 0.00962 1.60816 X40 2.72150 0.00000 0.00000 -0.02906 -0.02980 2.69170 Y40 0.44196 0.00000 0.00000 -0.01326 -0.01285 0.42911 Z40 -2.38933 0.00003 0.00000 0.03182 0.03227 -2.35706 X41 3.23923 0.00010 0.00000 0.04239 0.04216 3.28139 Y41 5.71321 -0.00026 0.00000 0.01510 0.01505 5.72826 Z41 -0.03359 -0.00022 0.00000 -0.04358 -0.04217 -0.07576 X42 6.06774 0.00033 0.00000 0.02029 0.02005 6.08779 Y42 2.92631 -0.00005 0.00000 0.00045 0.00012 2.92643 Z42 0.78916 0.00011 0.00000 -0.02164 -0.02114 0.76802 X43 7.40970 -0.00039 0.00000 0.04023 0.04025 7.44995 Y43 4.66515 -0.00018 0.00000 0.00538 0.00471 4.66986 Z43 2.28123 -0.00034 0.00000 -0.04602 -0.04536 2.23588 X44 7.01807 -0.00029 0.00000 0.00539 0.00502 7.02309 Y44 0.45793 0.00048 0.00000 -0.00594 -0.00625 0.45168 Z44 0.51684 -0.00001 0.00000 -0.00501 -0.00511 0.51172 X45 9.63539 0.00040 0.00000 0.04283 0.04298 9.67837 Y45 3.96506 -0.00048 0.00000 0.00332 0.00234 3.96740 Z45 3.47020 0.00004 0.00000 -0.05240 -0.05217 3.41803 X46 6.68508 0.00011 0.00000 0.05303 0.05316 6.73823 Y46 6.57086 -0.00047 0.00000 0.01066 0.00998 6.58084 Z46 2.50242 -0.00016 0.00000 -0.06051 -0.05939 2.44304 X47 9.23606 0.00039 0.00000 0.00855 0.00832 9.24438 Y47 -0.23246 0.00022 0.00000 -0.00754 -0.00817 -0.24064 Z47 1.71398 0.00035 0.00000 -0.01177 -0.01230 1.70169 X48 6.01322 0.00014 0.00000 -0.00692 -0.00748 6.00574 Y48 -0.94109 0.00034 0.00000 -0.00834 -0.00840 -0.94950 Z48 -0.59379 0.00021 0.00000 0.01080 0.01055 -0.58324 X49 10.54974 -0.00042 0.00000 0.02684 0.02686 10.57660 Y49 1.51503 0.00020 0.00000 -0.00318 -0.00414 1.51089 Z49 3.18866 -0.00017 0.00000 -0.03512 -0.03548 3.15317 X50 10.65349 -0.00012 0.00000 0.05804 0.05839 10.71188 Y50 5.32151 -0.00038 0.00000 0.00660 0.00536 5.32686 Z50 4.61847 -0.00025 0.00000 -0.07130 -0.07094 4.54753 X51 9.95074 -0.00009 0.00000 -0.00266 -0.00299 9.94775 Y51 -2.14102 0.00045 0.00000 -0.01178 -0.01240 -2.15342 Z51 1.50444 0.00014 0.00000 0.00050 -0.00049 1.50394 X52 12.28751 0.00006 0.00000 0.02951 0.02962 12.31714 Y52 0.96066 -0.00001 0.00000 -0.00447 -0.00568 0.95498 Z52 4.11977 0.00003 0.00000 -0.04058 -0.04127 4.07850 X53 -0.00575 0.00004 0.00000 -0.00418 -0.00492 -0.01067 Y53 3.37219 -0.00001 0.00000 0.00930 0.00999 3.38217 Z53 -3.23732 0.00001 0.00000 0.02183 0.02321 -3.21411 X54 -0.77275 -0.00004 0.00000 -0.00975 -0.01082 -0.78357 Y54 2.16079 0.00002 0.00000 0.01865 0.01980 2.18059 Z54 -5.45406 -0.00002 0.00000 0.01892 0.02017 -5.43389 X55 -1.34585 -0.00006 0.00000 0.00896 0.00841 -1.33743 Y55 5.49233 0.00000 0.00000 0.01586 0.01643 5.50877 Z55 -2.40754 -0.00004 0.00000 0.02542 0.02738 -2.38015 X56 -2.82052 0.00003 0.00000 -0.00217 -0.00339 -2.82391 Y56 3.05965 -0.00001 0.00000 0.03606 0.03755 3.09720 Z56 -6.82804 0.00003 0.00000 0.01862 0.02031 -6.80774 X57 0.22690 0.00000 0.00000 -0.02011 -0.02133 0.20557 Y57 0.48882 -0.00001 0.00000 0.01293 0.01417 0.50298 Z57 -6.08533 0.00000 0.00000 0.01663 0.01742 -6.06792 X58 -3.39377 0.00005 0.00000 0.01680 0.01611 -3.37766 Y58 6.38420 0.00000 0.00000 0.03345 0.03436 6.41856 Z58 -3.77772 0.00004 0.00000 0.02505 0.02746 -3.75026 X59 -0.83908 0.00000 0.00000 0.01442 0.01414 -0.82494 Y59 6.40399 0.00001 0.00000 0.00806 0.00827 6.41226 Z59 -0.64496 -0.00002 0.00000 0.02803 0.03010 -0.61486 X60 -4.13848 0.00001 0.00000 0.01154 0.01051 -4.12796 Y60 5.17225 0.00001 0.00000 0.04372 0.04510 5.21735 Z60 -5.99126 0.00001 0.00000 0.02129 0.02356 -5.96770 X61 -3.39548 0.00001 0.00000 -0.00685 -0.00833 -3.40380 Y61 2.09960 0.00001 0.00000 0.04402 0.04587 2.14547 Z61 -8.54337 0.00001 0.00000 0.01569 0.01727 -8.52610 X62 -4.43262 0.00002 0.00000 0.02735 0.02681 -4.40581 Y62 8.01500 0.00000 0.00000 0.03922 0.04004 8.05504 Z62 -3.10264 0.00001 0.00000 0.02759 0.03045 -3.07219 X63 -5.74871 0.00004 0.00000 0.01802 0.01689 -5.73182 Y63 5.86653 0.00000 0.00000 0.05761 0.05926 5.92579 Z63 -7.04980 0.00002 0.00000 0.02047 0.02308 -7.02672 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.070937 0.001800 NO RMS Displacement 0.021800 0.001200 NO Predicted change in Energy=-3.443969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198351 2.289199 -0.729331 2 8 0 1.947614 2.492100 0.461159 3 6 0 -0.160532 1.768342 -0.246571 4 8 0 -0.021604 1.683557 1.149618 5 6 0 -1.922027 -0.046954 -0.253842 6 8 0 -2.533539 -1.043778 -1.039825 7 6 0 -2.958353 1.079675 -0.259829 8 8 0 -3.509974 0.947915 -1.559016 9 6 0 -2.409573 2.471252 -0.017947 10 8 0 -1.148661 2.704006 -0.627826 11 6 0 0.493075 4.005302 1.687403 12 6 0 1.678626 2.080864 2.799397 13 6 0 1.024993 2.584748 1.532125 14 6 0 -3.568000 -0.443422 -1.835556 15 6 0 -4.904109 -1.028522 -1.396556 16 6 0 -3.287029 -0.656022 -3.308519 17 1 0 1.713300 1.555510 -1.346861 18 1 0 1.060595 3.221061 -1.282206 19 1 0 -1.757494 -0.428973 0.752470 20 1 0 -3.727269 0.880911 0.498274 21 1 0 -3.091291 3.211878 -0.434722 22 1 0 -2.332049 2.633266 1.061390 23 1 0 -0.263743 4.032021 2.474096 24 1 0 0.041926 4.355208 0.759152 25 1 0 1.311691 4.672646 1.963247 26 1 0 0.945341 2.043993 3.606761 27 1 0 2.481391 2.759603 3.091462 28 1 0 2.102930 1.086860 2.653608 29 1 0 -4.897671 -2.111563 -1.535693 30 1 0 -5.714999 -0.602228 -1.990902 31 1 0 -5.087572 -0.818171 -0.340866 32 1 0 -3.311100 -1.723108 -3.539521 33 1 0 -2.300252 -0.256358 -3.537561 34 1 0 -4.046207 -0.151827 -3.910613 35 8 0 -0.467998 0.415703 -2.173878 36 6 0 2.035228 -1.964259 0.095182 37 6 0 1.154258 -1.247107 0.875475 38 6 0 -0.585403 0.419195 -0.857887 39 8 0 0.448867 -0.587527 -0.884217 40 1 0 1.443626 -0.264958 1.222222 41 1 0 1.788733 -3.000699 -0.124940 42 6 0 3.244678 -1.473100 -0.511997 43 6 0 3.972288 -2.344093 -1.340279 44 6 0 3.719578 -0.163646 -0.316651 45 6 0 5.138685 -1.922259 -1.958077 46 1 0 3.611089 -3.354908 -1.496065 47 6 0 4.882246 0.252967 -0.938804 48 1 0 3.175284 0.539257 0.303851 49 6 0 5.594179 -0.622995 -1.758493 50 1 0 5.690977 -2.602074 -2.595824 51 1 0 5.238964 1.264908 -0.787904 52 1 0 6.505135 -0.289636 -2.241891 53 6 0 0.044101 -1.871896 1.611809 54 6 0 -0.362906 -1.301589 2.820321 55 6 0 -0.644118 -2.985803 1.122261 56 6 0 -1.426886 -1.839910 3.532873 57 1 0 0.149452 -0.422752 3.194195 58 6 0 -1.708113 -3.520425 1.833013 59 1 0 -0.374944 -3.412736 0.163066 60 6 0 -2.103176 -2.950052 3.040164 61 1 0 -1.732395 -1.386867 4.468870 62 1 0 -2.241712 -4.376730 1.437135 63 1 0 -2.939760 -3.366280 3.589537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1706638 0.1128834 0.1030956 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 3820.3602349562 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 = 3820.2960849953 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-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= 0.999968 -0.007800 -0.001090 -0.000989 Ang= -0.91 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= 45606603. Iteration 1 A*A^-1 deviation from unit magnitude is 1.43D-14 for 3895. Iteration 1 A*A^-1 deviation from orthogonality is 5.50D-15 for 3896 134. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 3895. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3860 2101. Error on total polarization charges = 0.01504 SCF Done: E(RwB97XD) = -1535.15628374 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014137 0.000007040 0.000006575 2 8 -0.000009536 0.000003131 -0.000010697 3 6 -0.000006957 0.000007892 0.000016966 4 8 0.000025753 -0.000029689 -0.000005216 5 6 -0.000006791 -0.000004889 0.000023614 6 8 0.000034619 -0.000031001 -0.000015659 7 6 -0.000003563 0.000012131 0.000001715 8 8 -0.000011854 0.000005050 -0.000014552 9 6 0.000020241 0.000010048 0.000000904 10 8 -0.000010342 -0.000009376 -0.000015496 11 6 0.000007248 -0.000007386 -0.000006623 12 6 0.000022085 -0.000002965 -0.000009987 13 6 0.000006352 -0.000002792 0.000006220 14 6 0.000010558 0.000001513 -0.000016724 15 6 0.000015960 -0.000006929 -0.000015319 16 6 0.000002682 -0.000002250 -0.000006162 17 1 -0.000003536 0.000011617 -0.000007620 18 1 -0.000002868 -0.000004557 0.000008166 19 1 -0.000006074 0.000009388 0.000005631 20 1 0.000017294 -0.000007016 0.000010921 21 1 0.000005241 -0.000005784 0.000003231 22 1 -0.000001410 0.000003276 0.000015004 23 1 0.000016293 0.000002399 0.000014697 24 1 -0.000005041 0.000000833 0.000010724 25 1 -0.000008325 0.000005452 0.000006434 26 1 0.000019118 -0.000002625 0.000012425 27 1 -0.000018098 0.000019465 0.000011257 28 1 0.000001550 -0.000018788 -0.000011031 29 1 -0.000000532 -0.000018976 -0.000008847 30 1 0.000002531 -0.000003708 -0.000005529 31 1 0.000004195 0.000004530 0.000019401 32 1 -0.000003201 -0.000039171 -0.000017965 33 1 -0.000043107 0.000019454 -0.000016098 34 1 0.000011889 0.000004037 -0.000007145 35 8 -0.000128840 -0.000137064 0.000024052 36 6 -0.000653011 -0.000115502 -0.000375943 37 6 0.000499766 0.000568150 0.000430160 38 6 -0.000012818 0.000047465 0.000106017 39 8 0.000046746 0.000029587 -0.000048510 40 1 0.000024399 0.000310607 0.000076661 41 1 0.000067156 -0.000604245 -0.000208333 42 6 0.000188269 0.000122262 0.000107433 43 6 -0.000149655 -0.000099928 -0.000176936 44 6 -0.000071971 0.000081828 0.000048021 45 6 0.000096918 -0.000050241 0.000012512 46 1 0.000014252 -0.000072077 -0.000059421 47 6 0.000126042 0.000144926 0.000153602 48 1 0.000043642 0.000093121 0.000089074 49 6 -0.000132807 -0.000057072 -0.000083296 50 1 -0.000070422 -0.000135856 -0.000123593 51 1 -0.000000746 0.000043643 0.000051906 52 1 0.000011487 -0.000026475 -0.000000496 53 6 0.000008241 -0.000029155 -0.000005251 54 6 -0.000075567 -0.000003916 -0.000057005 55 6 -0.000048989 -0.000013709 -0.000045095 56 6 0.000021484 0.000006755 0.000036264 57 1 -0.000039403 0.000054188 -0.000009015 58 6 0.000062863 -0.000019811 0.000057017 59 1 -0.000015070 -0.000007386 -0.000030201 60 6 0.000016258 -0.000006508 0.000003884 61 1 0.000011320 0.000006442 0.000016637 62 1 0.000030709 -0.000030687 -0.000006558 63 1 0.000061512 -0.000028695 0.000033198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653011 RMS 0.000109779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.13224 0.00013 0.00024 0.00038 0.00044 Eigenvalues --- 0.00055 0.00065 0.00094 0.00096 0.00125 Eigenvalues --- 0.00148 0.00169 0.00181 0.00183 0.00242 Eigenvalues --- 0.00265 0.00294 0.00327 0.00429 0.00453 Eigenvalues --- 0.00631 0.00728 0.00807 0.00841 0.00874 Eigenvalues --- 0.01113 0.01179 0.01458 0.01477 0.01508 Eigenvalues --- 0.01573 0.01702 0.01869 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03159 0.03201 Eigenvalues --- 0.03304 0.03414 0.03550 0.03815 0.04206 Eigenvalues --- 0.04507 0.04691 0.05054 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06527 0.06744 0.07079 Eigenvalues --- 0.07291 0.07507 0.07676 0.07812 0.08104 Eigenvalues --- 0.08695 0.08717 0.09069 0.09453 0.09594 Eigenvalues --- 0.09728 0.09884 0.10332 0.10349 0.10395 Eigenvalues --- 0.10537 0.10625 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12302 0.12969 0.13118 Eigenvalues --- 0.13208 0.13868 0.14575 0.14744 0.15662 Eigenvalues --- 0.16307 0.17726 0.17889 0.18360 0.18453 Eigenvalues --- 0.18622 0.19767 0.20020 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21911 0.22300 0.22521 Eigenvalues --- 0.23354 0.23800 0.24573 0.24908 0.25589 Eigenvalues --- 0.26105 0.26961 0.30145 0.30393 0.32701 Eigenvalues --- 0.34357 0.35587 0.37628 0.37768 0.40865 Eigenvalues --- 0.41537 0.42896 0.44287 0.44824 0.46085 Eigenvalues --- 0.48617 0.49839 0.53036 0.55211 0.56901 Eigenvalues --- 0.57002 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64536 0.66802 0.68339 0.68702 0.68953 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78663 0.79289 0.79398 0.81025 0.81130 Eigenvalues --- 0.83069 0.83596 0.83905 0.84945 0.85353 Eigenvalues --- 0.85707 0.85878 0.86903 0.87740 0.88655 Eigenvalues --- 0.89723 0.90107 0.91531 0.93548 0.95164 Eigenvalues --- 0.98580 1.02069 1.02731 1.02905 1.10566 Eigenvalues --- 1.11099 1.13607 1.14152 1.25956 1.30380 Eigenvalues --- 1.30578 1.30830 1.33594 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69356 -0.31407 -0.31134 -0.24359 0.22345 X37 X35 Z38 Y37 Z36 1 0.21850 0.21566 -0.20226 0.19309 -0.12890 RFO step: Lambda0=1.553181367D-08 Lambda=-3.79604247D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 TrRot= -0.000471 -0.000360 0.000654 -0.967734 0.000179 0.967738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34500 -0.00001 0.00000 -0.01041 -0.01070 2.33430 Y1 -4.21647 0.00001 0.00000 -0.01024 -0.01082 -4.22730 Z1 1.56855 0.00001 0.00000 0.02032 0.02011 1.58866 X2 3.74538 -0.00001 0.00000 0.00065 0.00013 3.74551 Y2 -4.68737 0.00000 0.00000 -0.01009 -0.01033 -4.69770 Z2 -0.67425 -0.00001 0.00000 0.02709 0.02667 -0.64758 X3 -0.24778 -0.00001 0.00000 -0.00450 -0.00489 -0.25267 Y3 -3.32047 0.00001 0.00000 -0.00703 -0.00749 -3.32796 Z3 0.63585 0.00002 0.00000 0.00753 0.00772 0.64357 X4 -0.01344 0.00003 0.00000 0.00872 0.00806 -0.00538 Y4 -3.28646 -0.00003 0.00000 -0.00530 -0.00537 -3.29183 Z4 -2.00986 -0.00001 0.00000 0.00875 0.00892 -2.00094 X5 -3.63343 -0.00001 0.00000 -0.00281 -0.00323 -3.63666 Y5 0.05167 0.00000 0.00000 -0.00581 -0.00626 0.04541 Z5 0.51558 0.00002 0.00000 -0.00477 -0.00374 0.51184 X6 -4.80615 0.00003 0.00000 -0.00785 -0.00814 -4.81428 Y6 1.98734 -0.00003 0.00000 -0.00670 -0.00736 1.97997 Z6 1.91839 -0.00002 0.00000 -0.00803 -0.00659 1.91179 X7 -5.55554 0.00000 0.00000 -0.00402 -0.00442 -5.55996 Y7 -2.10586 0.00001 0.00000 -0.00526 -0.00574 -2.11160 Z7 0.65215 0.00000 0.00000 -0.01405 -0.01314 0.63900 X8 -6.57826 -0.00001 0.00000 -0.01350 -0.01365 -6.59191 Y8 -1.75298 0.00001 0.00000 -0.00704 -0.00789 -1.76087 Z8 3.10280 -0.00001 0.00000 -0.01780 -0.01673 3.08607 X9 -4.47889 0.00002 0.00000 -0.00380 -0.00422 -4.48311 Y9 -4.73765 0.00001 0.00000 -0.00511 -0.00553 -4.74319 Z9 0.31420 0.00000 0.00000 -0.01233 -0.01192 0.30228 X10 -2.07805 -0.00001 0.00000 -0.00909 -0.00939 -2.08744 Y10 -5.08112 -0.00001 0.00000 -0.00679 -0.00738 -5.08849 Z10 1.46196 -0.00002 0.00000 -0.00225 -0.00213 1.45983 X11 1.02294 0.00001 0.00000 0.00945 0.00872 1.03166 Y11 -7.70230 -0.00001 0.00000 -0.00471 -0.00465 -7.70695 Z11 -2.81910 -0.00001 0.00000 0.00921 0.00862 -2.81048 X12 3.18148 0.00002 0.00000 0.02401 0.02304 3.20451 Y12 -4.13778 0.00000 0.00000 -0.00272 -0.00232 -4.14009 Z12 -5.12021 -0.00001 0.00000 0.02453 0.02425 -5.09596 X13 1.98563 0.00001 0.00000 0.01078 0.01006 1.99569 Y13 -4.99059 0.00000 0.00000 -0.00570 -0.00566 -4.99625 Z13 -2.66866 0.00001 0.00000 0.01711 0.01682 -2.65183 X14 -6.72705 0.00001 0.00000 -0.01521 -0.01533 -6.74238 Y14 0.89672 0.00000 0.00000 -0.00725 -0.00815 0.88857 Z14 3.49648 -0.00002 0.00000 -0.01735 -0.01588 3.48060 X15 -9.27804 0.00002 0.00000 -0.01149 -0.01170 -9.28975 Y15 1.91875 -0.00001 0.00000 -0.00737 -0.00815 1.91059 Z15 2.63995 -0.00002 0.00000 -0.02849 -0.02661 2.61334 X16 -6.17609 0.00000 0.00000 -0.02762 -0.02746 -6.20356 Y16 1.44404 0.00000 0.00000 -0.00826 -0.00957 1.43447 Z16 6.25113 -0.00001 0.00000 -0.01474 -0.01324 6.23789 X17 3.30588 0.00000 0.00000 -0.01489 -0.01507 3.29081 Y17 -2.75838 0.00001 0.00000 -0.01193 -0.01267 -2.77105 Z17 2.65562 -0.00001 0.00000 0.02664 0.02655 2.68217 X18 2.12441 0.00000 0.00000 -0.01796 -0.01813 2.10628 Y18 -5.92771 0.00000 0.00000 -0.01076 -0.01151 -5.93922 Z18 2.70139 0.00001 0.00000 0.01799 0.01755 2.71894 X19 -3.35305 -0.00001 0.00000 0.00427 0.00365 -3.34940 Y19 0.68378 0.00001 0.00000 -0.00460 -0.00477 0.67901 Z19 -1.42244 0.00001 0.00000 -0.00326 -0.00217 -1.42461 X20 -7.02844 0.00002 0.00000 0.00181 0.00127 -7.02717 Y20 -1.82521 -0.00001 0.00000 -0.00343 -0.00370 -1.82891 Z20 -0.78192 0.00001 0.00000 -0.01964 -0.01854 -0.80047 X21 -5.73578 0.00001 0.00000 -0.00798 -0.00831 -5.74409 Y21 -6.11747 -0.00001 0.00000 -0.00569 -0.00625 -6.12372 Z21 1.18315 0.00000 0.00000 -0.01921 -0.01887 1.16428 X22 -4.34695 0.00000 0.00000 0.00486 0.00424 -4.34271 Y22 -5.14173 0.00000 0.00000 -0.00303 -0.00315 -5.14488 Z22 -1.70933 0.00002 0.00000 -0.01221 -0.01187 -1.72121 X23 -0.42047 0.00002 0.00000 0.01771 0.01684 -0.40363 Y23 -7.84947 0.00000 0.00000 -0.00226 -0.00199 -7.85146 Z23 -4.28640 0.00001 0.00000 0.00082 0.00035 -4.28605 X24 0.19859 -0.00001 0.00000 -0.00154 -0.00208 0.19650 Y24 -8.28993 0.00000 0.00000 -0.00489 -0.00510 -8.29503 Z24 -1.02572 0.00001 0.00000 0.00426 0.00367 -1.02204 X25 2.58578 -0.00001 0.00000 0.01102 0.01026 2.59603 Y25 -8.96220 0.00001 0.00000 -0.00577 -0.00564 -8.96783 Z25 -3.29383 0.00001 0.00000 0.01733 0.01640 -3.27743 X26 1.78014 0.00002 0.00000 0.03207 0.03095 1.81109 Y26 -4.16614 0.00000 0.00000 -0.00114 -0.00052 -4.16666 Z26 -6.63290 0.00001 0.00000 0.01706 0.01692 -6.61598 X27 4.71443 -0.00002 0.00000 0.02697 0.02595 4.74038 Y27 -5.42118 0.00002 0.00000 -0.00175 -0.00127 -5.42244 Z27 -5.62418 0.00001 0.00000 0.03124 0.03061 -5.59357 X28 3.95422 0.00000 0.00000 0.02248 0.02151 3.97574 Y28 -2.23524 -0.00002 0.00000 -0.00269 -0.00230 -2.23754 Z28 -4.94588 -0.00001 0.00000 0.03083 0.03075 -4.91514 X29 -9.29775 0.00000 0.00000 -0.01254 -0.01275 -9.31050 Y29 3.97581 -0.00002 0.00000 -0.00746 -0.00827 3.96754 Z29 2.80170 -0.00001 0.00000 -0.02848 -0.02629 2.77540 X30 -10.78574 0.00000 0.00000 -0.01657 -0.01667 -10.80241 Y30 1.14472 0.00000 0.00000 -0.00771 -0.00867 1.13604 Z30 3.81735 -0.00001 0.00000 -0.03517 -0.03326 3.78410 X31 -9.63724 0.00000 0.00000 -0.00292 -0.00334 -9.64057 Y31 1.41761 0.00000 0.00000 -0.00725 -0.00775 1.40987 Z31 0.67070 0.00002 0.00000 -0.03006 -0.02822 0.64248 X32 -6.25126 0.00000 0.00000 -0.03322 -0.03304 -6.28430 Y32 3.47863 -0.00004 0.00000 -0.00877 -0.01013 3.46850 Z32 6.58834 -0.00002 0.00000 -0.01351 -0.01170 6.57664 X33 -4.29483 -0.00004 0.00000 -0.02796 -0.02775 -4.32259 Y33 0.74160 0.00002 0.00000 -0.00453 -0.00590 0.73571 Z33 6.70106 -0.00002 0.00000 -0.00778 -0.00658 6.69448 X34 -7.58347 0.00001 0.00000 -0.03052 -0.03023 -7.61370 Y34 0.52532 0.00000 0.00000 -0.01215 -0.01363 0.51168 Z34 7.44938 -0.00001 0.00000 -0.02117 -0.01966 7.42971 X35 -0.83653 -0.00013 0.00000 -0.01552 -0.01557 -0.85210 Y35 -0.59745 -0.00014 0.00000 -0.00659 -0.00757 -0.60502 Z35 4.15361 0.00002 0.00000 0.00495 0.00561 4.15921 X36 3.77602 -0.00065 0.00000 -0.00157 -0.00209 3.77393 Y36 3.75939 -0.00012 0.00000 -0.00315 -0.00344 3.75595 Z36 -0.39969 -0.00038 0.00000 0.00876 0.00958 -0.39011 X37 2.12010 0.00050 0.00000 -0.00283 -0.00349 2.11661 Y37 2.30603 0.00057 0.00000 0.00517 0.00508 2.31111 Z37 -1.78825 0.00043 0.00000 0.00933 0.01011 -1.77814 X38 -1.08223 -0.00001 0.00000 -0.00691 -0.00721 -1.08944 Y38 -0.73046 0.00005 0.00000 -0.00643 -0.00704 -0.73750 Z38 1.67254 0.00011 0.00000 0.00417 0.00483 1.67737 X39 0.84038 0.00005 0.00000 -0.00512 -0.00543 0.83496 Y39 1.20374 0.00003 0.00000 -0.00726 -0.00785 1.19589 Z39 1.60816 -0.00005 0.00000 0.00901 0.00976 1.61792 X40 2.69170 0.00002 0.00000 -0.00031 -0.00102 2.69068 Y40 0.42911 0.00031 0.00000 0.01049 0.01049 0.43960 Z40 -2.35706 0.00008 0.00000 -0.00094 -0.00049 -2.35755 X41 3.28139 0.00007 0.00000 0.00037 -0.00013 3.28125 Y41 5.72826 -0.00060 0.00000 -0.00610 -0.00644 5.72182 Z41 -0.07576 -0.00021 0.00000 0.01007 0.01123 -0.06453 X42 6.08779 0.00019 0.00000 0.00640 0.00599 6.09378 Y42 2.92643 0.00012 0.00000 -0.00114 -0.00159 2.92485 Z42 0.76802 0.00011 0.00000 -0.00473 -0.00426 0.76376 X43 7.44995 -0.00015 0.00000 0.03815 0.03788 7.48783 Y43 4.66986 -0.00010 0.00000 0.01432 0.01366 4.68353 Z43 2.23588 -0.00018 0.00000 -0.05040 -0.04981 2.18606 X44 7.02309 -0.00007 0.00000 -0.01506 -0.01548 7.00761 Y44 0.45168 0.00008 0.00000 -0.01290 -0.01331 0.43838 Z44 0.51172 0.00005 0.00000 0.02313 0.02314 0.53486 X45 9.67837 0.00010 0.00000 0.04981 0.04966 9.72802 Y45 3.96740 -0.00005 0.00000 0.01861 0.01780 3.98520 Z45 3.41803 0.00001 0.00000 -0.06984 -0.06959 3.34845 X46 6.73823 0.00001 0.00000 0.05545 0.05519 6.79343 Y46 6.58084 -0.00007 0.00000 0.02387 0.02319 6.60403 Z46 2.44304 -0.00006 0.00000 -0.07264 -0.07170 2.37134 X47 9.24438 0.00013 0.00000 -0.00506 -0.00535 9.23903 Y47 -0.24064 0.00014 0.00000 -0.00948 -0.01006 -0.25069 Z47 1.70169 0.00015 0.00000 0.00648 0.00615 1.70784 X48 6.00574 0.00004 0.00000 -0.03926 -0.03978 5.96596 Y48 -0.94950 0.00009 0.00000 -0.02451 -0.02476 -0.97426 Z48 -0.58324 0.00009 0.00000 0.05850 0.05841 -0.52483 X49 10.57660 -0.00013 0.00000 0.02750 0.02734 10.60394 Y49 1.51089 -0.00006 0.00000 0.00629 0.00551 1.51640 Z49 3.15317 -0.00008 0.00000 -0.04021 -0.04041 3.11277 X50 10.71188 -0.00007 0.00000 0.07579 0.07575 10.78762 Y50 5.32686 -0.00014 0.00000 0.03130 0.03033 5.35720 Z50 4.54753 -0.00012 0.00000 -0.10705 -0.10670 4.44083 X51 9.94775 0.00000 0.00000 -0.02311 -0.02342 9.92433 Y51 -2.15342 0.00004 0.00000 -0.01952 -0.02006 -2.17349 Z51 1.50394 0.00005 0.00000 0.03026 0.02958 1.53353 X52 12.31714 0.00001 0.00000 0.03535 0.03528 12.35242 Y52 0.95498 -0.00003 0.00000 0.00893 0.00803 0.96301 Z52 4.07850 0.00000 0.00000 -0.05337 -0.05383 4.02467 X53 -0.01067 0.00001 0.00000 -0.00410 -0.00491 -0.01558 Y53 3.38217 -0.00003 0.00000 0.01000 0.01011 3.39228 Z53 -3.21411 -0.00001 0.00000 0.01572 0.01688 -3.19723 X54 -0.78357 -0.00008 0.00000 -0.00805 -0.00908 -0.79265 Y54 2.18059 0.00000 0.00000 0.01855 0.01898 2.19957 Z54 -5.43389 -0.00006 0.00000 0.01234 0.01340 -5.42049 X55 -1.33743 -0.00005 0.00000 -0.00024 -0.00097 -1.33840 Y55 5.50877 -0.00001 0.00000 0.00865 0.00863 5.51740 Z55 -2.38015 -0.00005 0.00000 0.02473 0.02633 -2.35382 X56 -2.82391 0.00002 0.00000 -0.00798 -0.00915 -2.83307 Y56 3.09720 0.00001 0.00000 0.02662 0.02725 3.12445 Z56 -6.80774 0.00004 0.00000 0.01793 0.01933 -6.78841 X57 0.20557 -0.00004 0.00000 -0.01102 -0.01211 0.19346 Y57 0.50298 0.00005 0.00000 0.01934 0.01987 0.52286 Z57 -6.06792 -0.00001 0.00000 0.00528 0.00599 -6.06193 X58 -3.37766 0.00006 0.00000 0.00031 -0.00056 -3.37822 Y58 6.41856 -0.00002 0.00000 0.01685 0.01702 6.43558 Z58 -3.75026 0.00006 0.00000 0.03021 0.03216 -3.71810 X59 -0.82494 -0.00002 0.00000 0.00308 0.00253 -0.82242 Y59 6.41226 -0.00001 0.00000 0.00204 0.00176 6.41403 Z59 -0.61486 -0.00003 0.00000 0.02710 0.02879 -0.58607 X60 -4.12796 0.00002 0.00000 -0.00344 -0.00453 -4.13250 Y60 5.21735 -0.00001 0.00000 0.02586 0.02636 5.24371 Z60 -5.96770 0.00000 0.00000 0.02665 0.02850 -5.93920 X61 -3.40380 0.00001 0.00000 -0.01133 -0.01268 -3.41648 Y61 2.14547 0.00001 0.00000 0.03381 0.03469 2.18016 Z61 -8.52610 0.00002 0.00000 0.01508 0.01641 -8.50970 X62 -4.40581 0.00003 0.00000 0.00401 0.00320 -4.40261 Y62 8.05504 -0.00003 0.00000 0.01619 0.01626 8.07131 Z62 -3.07219 -0.00001 0.00000 0.03701 0.03931 -3.03288 X63 -5.73182 0.00006 0.00000 -0.00281 -0.00401 -5.73583 Y63 5.92579 -0.00003 0.00000 0.03229 0.03294 5.95873 Z63 -7.02672 0.00003 0.00000 0.03044 0.03255 -6.99416 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.106704 0.001800 NO RMS Displacement 0.021807 0.001200 NO Predicted change in Energy=-1.937285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189988 2.301783 -0.722420 2 8 0 1.946101 2.496119 0.465236 3 6 0 -0.164677 1.773801 -0.235806 4 8 0 -0.017229 1.677271 1.158751 5 6 0 -1.923518 -0.044024 -0.249279 6 8 0 -2.537577 -1.034801 -1.040778 7 6 0 -2.961473 1.081068 -0.240333 8 8 0 -3.519323 0.959887 -1.537876 9 6 0 -2.413624 2.471158 0.011150 10 8 0 -1.156435 2.711086 -0.603392 11 6 0 0.496246 3.994845 1.714228 12 6 0 1.692355 2.062268 2.801396 13 6 0 1.029966 2.576847 1.542936 14 6 0 -3.577255 -0.429149 -1.825654 15 6 0 -4.910333 -1.019215 -1.384093 16 6 0 -3.304203 -0.629247 -3.301834 17 1 0 1.702553 1.574561 -1.349568 18 1 0 1.046811 3.238024 -1.266418 19 1 0 -1.753848 -0.434421 0.752913 20 1 0 -3.726282 0.874470 0.519817 21 1 0 -3.098632 3.214505 -0.395334 22 1 0 -2.330532 2.623624 1.091490 23 1 0 -0.255336 4.013121 2.506199 24 1 0 0.038030 4.351557 0.791938 25 1 0 1.315304 4.661556 1.990272 26 1 0 0.964268 2.017296 3.613046 27 1 0 2.496325 2.739127 3.094447 28 1 0 2.116579 1.070010 2.643937 29 1 0 -4.903594 -2.101069 -1.531858 30 1 0 -5.724884 -0.589027 -1.970619 31 1 0 -5.088357 -0.817483 -0.325795 32 1 0 -3.330500 -1.694227 -3.541910 33 1 0 -2.318222 -0.228614 -3.532483 34 1 0 -4.065997 -0.119151 -3.895581 35 8 0 -0.478699 0.435863 -2.172103 36 6 0 2.036466 -1.961338 0.073156 37 6 0 1.155043 -1.255638 0.859494 38 6 0 -0.590184 0.428730 -0.855645 39 8 0 0.445903 -0.576185 -0.893601 40 1 0 1.445307 -0.279112 1.219009 41 1 0 1.791692 -2.994602 -0.155577 42 6 0 3.249148 -1.465622 -0.524312 43 6 0 3.993925 -2.338554 -1.336776 44 6 0 3.711405 -0.150473 -0.333267 45 6 0 5.165616 -1.913470 -1.942314 46 1 0 3.642875 -3.353990 -1.488878 47 6 0 4.878470 0.269958 -0.944634 48 1 0 3.153980 0.553930 0.275178 49 6 0 5.608019 -0.608215 -1.748005 50 1 0 5.731965 -2.595249 -2.566897 51 1 0 5.224617 1.286847 -0.798200 52 1 0 6.522423 -0.271886 -2.222837 53 6 0 0.045559 -1.889678 1.588450 54 6 0 -0.362713 -1.334055 2.803434 55 6 0 -0.640156 -2.999272 1.086012 56 6 0 -1.425382 -1.883126 3.509569 57 1 0 0.147695 -0.458407 3.187498 58 6 0 -1.702589 -3.544691 1.790423 59 1 0 -0.369898 -3.414701 0.122096 60 6 0 -2.098812 -2.989230 3.004115 61 1 0 -1.732033 -1.441755 4.450763 62 1 0 -2.233895 -4.397727 1.384687 63 1 0 -2.934073 -3.413880 3.548812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709726 0.1128718 0.1026776 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 3819.5210036741 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 = 3819.4568900781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-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= 0.999992 -0.004041 -0.000490 -0.000461 Ang= -0.47 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= 44977152. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3853. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3867 382. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3853. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1929 123. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15628128 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000712 0.000002389 -0.000042238 2 8 -0.000060081 -0.000065089 0.000016088 3 6 0.000010289 -0.000010677 -0.000028715 4 8 0.000016624 0.000037750 0.000038318 5 6 -0.000007756 0.000009311 0.000016003 6 8 0.000014501 0.000031377 0.000024242 7 6 -0.000002623 0.000006895 -0.000001307 8 8 0.000016054 0.000008066 -0.000017815 9 6 0.000009843 -0.000018708 -0.000013991 10 8 -0.000003704 0.000029900 -0.000009766 11 6 -0.000014268 -0.000010985 0.000009595 12 6 -0.000012319 -0.000000481 0.000012976 13 6 0.000016734 0.000020379 0.000016494 14 6 -0.000001878 -0.000000997 -0.000007415 15 6 0.000006007 -0.000012464 -0.000011276 16 6 -0.000010148 -0.000007928 -0.000032130 17 1 -0.000020709 -0.000020459 0.000000604 18 1 0.000002322 -0.000005443 -0.000003751 19 1 -0.000002388 -0.000006776 0.000021898 20 1 0.000012262 0.000002111 0.000010914 21 1 0.000014244 0.000005042 -0.000008095 22 1 -0.000004885 0.000003956 0.000027424 23 1 0.000028168 0.000005925 0.000026361 24 1 0.000022141 -0.000005297 -0.000043180 25 1 -0.000010036 -0.000000724 0.000006632 26 1 0.000016569 0.000003766 0.000020860 27 1 -0.000009686 0.000004979 0.000010250 28 1 0.000001892 -0.000035643 -0.000003299 29 1 0.000001718 0.000006040 -0.000003607 30 1 0.000013869 0.000002859 -0.000009775 31 1 0.000005536 0.000006889 0.000021429 32 1 0.000001844 -0.000008685 -0.000009969 33 1 -0.000017002 -0.000002739 0.000001260 34 1 0.000014868 0.000004109 -0.000009311 35 8 0.000091461 0.000092198 -0.000115722 36 6 0.000762258 0.000401430 0.000332214 37 6 -0.000424852 -0.000536908 -0.000425150 38 6 -0.000030588 -0.000021452 -0.000071543 39 8 -0.000187947 -0.000157622 0.000196715 40 1 -0.000091187 -0.000297776 -0.000042893 41 1 -0.000045310 0.000523177 0.000097815 42 6 0.000376518 0.000165140 0.000343993 43 6 -0.000556738 -0.000387543 -0.000427519 44 6 -0.000219907 0.000318120 -0.000037003 45 6 0.000320659 -0.000361800 0.000066054 46 1 -0.000009496 -0.000409779 -0.000121353 47 6 0.000537673 0.000428378 0.000498104 48 1 0.000354111 0.000586476 0.000338176 49 6 -0.000516633 -0.000157649 -0.000375641 50 1 -0.000335513 -0.000576851 -0.000405588 51 1 -0.000022227 0.000459391 0.000135714 52 1 -0.000006019 -0.000061169 -0.000024125 53 6 -0.000025701 0.000030162 -0.000012933 54 6 0.000020107 -0.000007939 0.000022700 55 6 0.000026634 -0.000009402 0.000005777 56 6 -0.000018168 0.000008851 -0.000013325 57 1 -0.000005685 0.000015642 0.000018954 58 6 -0.000024673 -0.000024796 -0.000030809 59 1 -0.000011778 -0.000021381 -0.000012183 60 6 0.000000870 0.000020044 0.000025608 61 1 0.000008794 0.000008918 0.000019728 62 1 -0.000008546 -0.000004241 -0.000009020 63 1 -0.000006832 -0.000000264 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762258 RMS 0.000180351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13224 0.00012 0.00031 0.00040 0.00044 Eigenvalues --- 0.00056 0.00066 0.00095 0.00096 0.00125 Eigenvalues --- 0.00149 0.00170 0.00182 0.00185 0.00242 Eigenvalues --- 0.00265 0.00295 0.00332 0.00429 0.00453 Eigenvalues --- 0.00631 0.00730 0.00807 0.00842 0.00875 Eigenvalues --- 0.01113 0.01179 0.01457 0.01477 0.01508 Eigenvalues --- 0.01573 0.01702 0.01869 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03159 0.03201 Eigenvalues --- 0.03304 0.03414 0.03550 0.03815 0.04206 Eigenvalues --- 0.04507 0.04691 0.05054 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06476 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07508 0.07676 0.07812 0.08103 Eigenvalues --- 0.08696 0.08717 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10332 0.10350 0.10395 Eigenvalues --- 0.10538 0.10625 0.10766 0.11199 0.11556 Eigenvalues --- 0.11809 0.12054 0.12301 0.12970 0.13119 Eigenvalues --- 0.13208 0.13868 0.14575 0.14744 0.15661 Eigenvalues --- 0.16306 0.17726 0.17890 0.18362 0.18453 Eigenvalues --- 0.18622 0.19766 0.20020 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23354 0.23799 0.24574 0.24908 0.25589 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34358 0.35587 0.37627 0.37768 0.40863 Eigenvalues --- 0.41536 0.42897 0.44288 0.44819 0.46085 Eigenvalues --- 0.48617 0.49839 0.53036 0.55212 0.56901 Eigenvalues --- 0.57002 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64537 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78661 0.79289 0.79398 0.81025 0.81131 Eigenvalues --- 0.83071 0.83594 0.83907 0.84945 0.85354 Eigenvalues --- 0.85710 0.85880 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90106 0.91530 0.93547 0.95164 Eigenvalues --- 0.98580 1.02069 1.02731 1.02905 1.10565 Eigenvalues --- 1.11100 1.13608 1.14151 1.25957 1.30379 Eigenvalues --- 1.30578 1.30830 1.33594 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69367 -0.31414 -0.31143 -0.24345 0.22336 X37 X35 Z38 Y37 Z36 1 0.21844 0.21549 -0.20222 0.19314 -0.12883 RFO step: Lambda0=3.358171203D-07 Lambda=-5.20815155D-05. Linear search not attempted -- option 19 set. TrRot= -0.000108 0.000280 0.000524 -0.445803 0.000216 0.445755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33430 0.00000 0.00000 0.00225 0.00226 2.33656 Y1 -4.22730 0.00000 0.00000 0.00882 0.00884 -4.21846 Z1 1.58866 -0.00004 0.00000 0.02030 0.01998 1.60864 X2 3.74551 -0.00006 0.00000 0.00439 0.00394 3.74945 Y2 -4.69770 -0.00007 0.00000 -0.00631 -0.00615 -4.70385 Z2 -0.64758 0.00002 0.00000 0.02504 0.02439 -0.62319 X3 -0.25267 0.00001 0.00000 0.00237 0.00223 -0.25044 Y3 -3.32796 -0.00001 0.00000 0.00080 0.00103 -3.32693 Z3 0.64357 -0.00003 0.00000 0.01253 0.01279 0.65636 X4 -0.00538 0.00002 0.00000 0.00812 0.00747 0.00209 Y4 -3.29183 0.00004 0.00000 -0.00647 -0.00600 -3.29783 Z4 -2.00094 0.00004 0.00000 0.01300 0.01321 -1.98772 X5 -3.63666 -0.00001 0.00000 -0.00536 -0.00537 -3.64203 Y5 0.04541 0.00001 0.00000 -0.00786 -0.00746 0.03795 Z5 0.51184 0.00002 0.00000 -0.00758 -0.00634 0.50550 X6 -4.81428 0.00001 0.00000 -0.01357 -0.01322 -4.82750 Y6 1.97997 0.00003 0.00000 -0.00672 -0.00639 1.97358 Z6 1.91179 0.00002 0.00000 -0.01593 -0.01428 1.89751 X7 -5.55996 0.00000 0.00000 -0.00072 -0.00081 -5.56077 Y7 -2.11160 0.00001 0.00000 -0.01209 -0.01160 -2.12321 Z7 0.63900 0.00000 0.00000 -0.00864 -0.00722 0.63178 X8 -6.59191 0.00002 0.00000 -0.01183 -0.01142 -6.60333 Y8 -1.76087 0.00001 0.00000 -0.00683 -0.00652 -1.76739 Z8 3.08607 -0.00002 0.00000 -0.01412 -0.01247 3.07360 X9 -4.48311 0.00001 0.00000 0.00693 0.00666 -4.47645 Y9 -4.74319 -0.00002 0.00000 -0.01071 -0.01025 -4.75343 Z9 0.30228 -0.00001 0.00000 0.00415 0.00511 0.30739 X10 -2.08744 0.00000 0.00000 0.00408 0.00402 -2.08342 Y10 -5.08849 0.00003 0.00000 -0.00048 -0.00024 -5.08873 Z10 1.45983 -0.00001 0.00000 0.01329 0.01375 1.47357 X11 1.03166 -0.00001 0.00000 0.00904 0.00802 1.03968 Y11 -7.70695 -0.00001 0.00000 -0.00867 -0.00818 -7.71513 Z11 -2.81048 0.00001 0.00000 0.02379 0.02339 -2.78709 X12 3.20451 -0.00001 0.00000 0.01504 0.01375 3.21826 Y12 -4.14009 0.00000 0.00000 -0.01224 -0.01164 -4.15173 Z12 -5.09596 0.00001 0.00000 0.02316 0.02267 -5.07329 X13 1.99569 0.00002 0.00000 0.00914 0.00829 2.00398 Y13 -4.99625 0.00002 0.00000 -0.00870 -0.00827 -5.00452 Z13 -2.65183 0.00002 0.00000 0.02152 0.02118 -2.63065 X14 -6.74238 0.00000 0.00000 -0.01994 -0.01933 -6.76171 Y14 0.88857 0.00000 0.00000 -0.00596 -0.00569 0.88288 Z14 3.48060 -0.00001 0.00000 -0.02349 -0.02157 3.45903 X15 -9.28975 0.00001 0.00000 -0.01749 -0.01700 -9.30675 Y15 1.91059 -0.00001 0.00000 -0.01413 -0.01365 1.89694 Z15 2.61334 -0.00001 0.00000 -0.04095 -0.03843 2.57491 X16 -6.20356 -0.00001 0.00000 -0.03573 -0.03456 -6.23811 Y16 1.43447 -0.00001 0.00000 0.00358 0.00358 1.43805 Z16 6.23789 -0.00003 0.00000 -0.02239 -0.02051 6.21737 X17 3.29081 -0.00002 0.00000 0.00052 0.00081 3.29162 Y17 -2.77105 -0.00002 0.00000 0.01726 0.01713 -2.75392 Z17 2.68217 0.00000 0.00000 0.01059 0.01021 2.69239 X18 2.10628 0.00000 0.00000 0.00262 0.00277 2.10905 Y18 -5.93922 -0.00001 0.00000 0.01670 0.01662 -5.92260 Z18 2.71894 0.00000 0.00000 0.03226 0.03182 2.75076 X19 -3.34940 0.00000 0.00000 -0.00161 -0.00197 -3.35137 Y19 0.67901 -0.00001 0.00000 -0.01247 -0.01189 0.66712 Z19 -1.42461 0.00002 0.00000 -0.00832 -0.00708 -1.43169 X20 -7.02717 0.00001 0.00000 0.00455 0.00420 -7.02297 Y20 -1.82891 0.00000 0.00000 -0.02016 -0.01948 -1.84839 Z20 -0.80047 0.00001 0.00000 -0.01570 -0.01397 -0.81444 X21 -5.74409 0.00001 0.00000 0.00762 0.00745 -5.73664 Y21 -6.12372 0.00001 0.00000 -0.01074 -0.01030 -6.13401 Z21 1.16428 -0.00001 0.00000 0.00495 0.00602 1.17029 X22 -4.34271 0.00000 0.00000 0.01447 0.01378 -4.32893 Y22 -5.14488 0.00000 0.00000 -0.01775 -0.01710 -5.16198 Z22 -1.72121 0.00003 0.00000 0.00613 0.00701 -1.71419 X23 -0.40363 0.00003 0.00000 0.01274 0.01143 -0.39220 Y23 -7.85146 0.00001 0.00000 -0.01129 -0.01059 -7.86205 Z23 -4.28605 0.00003 0.00000 0.02055 0.02042 -4.26563 X24 0.19650 0.00002 0.00000 0.00512 0.00443 0.20093 Y24 -8.29503 -0.00001 0.00000 -0.00534 -0.00498 -8.30000 Z24 -1.02204 -0.00004 0.00000 0.02295 0.02266 -0.99939 X25 2.59603 -0.00001 0.00000 0.01011 0.00894 2.60498 Y25 -8.96783 0.00000 0.00000 -0.00963 -0.00917 -8.97700 Z25 -3.27743 0.00001 0.00000 0.02992 0.02909 -3.24834 X26 1.81109 0.00002 0.00000 0.01955 0.01796 1.82905 Y26 -4.16666 0.00000 0.00000 -0.01710 -0.01629 -4.18295 Z26 -6.61598 0.00002 0.00000 0.01919 0.01897 -6.59702 X27 4.74038 -0.00001 0.00000 0.01847 0.01702 4.75740 Y27 -5.42244 0.00000 0.00000 -0.01112 -0.01055 -5.43299 Z27 -5.59357 0.00001 0.00000 0.03066 0.02975 -5.56382 X28 3.97574 0.00000 0.00000 0.01147 0.01031 3.98604 Y28 -2.23754 -0.00004 0.00000 -0.01062 -0.01007 -2.24761 Z28 -4.91514 0.00000 0.00000 0.02117 0.02071 -4.89443 X29 -9.31050 0.00000 0.00000 -0.02301 -0.02240 -9.33290 Y29 3.96754 0.00001 0.00000 -0.01366 -0.01319 3.95435 Z29 2.77540 0.00000 0.00000 -0.04706 -0.04434 2.73106 X30 -10.80241 0.00001 0.00000 -0.02261 -0.02194 -10.82435 Y30 1.13604 0.00000 0.00000 -0.01414 -0.01370 1.12234 Z30 3.78410 -0.00001 0.00000 -0.04758 -0.04484 3.73926 X31 -9.64057 0.00001 0.00000 -0.00505 -0.00498 -9.64555 Y31 1.40987 0.00001 0.00000 -0.02046 -0.01978 1.39008 Z31 0.64248 0.00002 0.00000 -0.04163 -0.03910 0.60339 X32 -6.28430 0.00000 0.00000 -0.04271 -0.04137 -6.32567 Y32 3.46850 -0.00001 0.00000 0.00434 0.00431 3.47280 Z32 6.57664 -0.00001 0.00000 -0.02862 -0.02654 6.55010 X33 -4.32259 -0.00002 0.00000 -0.03613 -0.03489 -4.35748 Y33 0.73571 0.00000 0.00000 0.00966 0.00952 0.74523 Z33 6.69448 0.00000 0.00000 -0.01073 -0.00928 6.68520 X34 -7.61370 0.00001 0.00000 -0.03940 -0.03804 -7.65174 Y34 0.51168 0.00000 0.00000 0.00329 0.00324 0.51492 Z34 7.42971 -0.00001 0.00000 -0.02706 -0.02499 7.40472 X35 -0.85210 0.00009 0.00000 -0.01379 -0.01312 -0.86522 Y35 -0.60502 0.00009 0.00000 0.01188 0.01181 -0.59321 Z35 4.15921 -0.00012 0.00000 0.00285 0.00349 4.16270 X36 3.77393 0.00076 0.00000 0.01943 0.01942 3.79335 Y36 3.75595 0.00040 0.00000 0.00319 0.00333 3.75928 Z36 -0.39011 0.00033 0.00000 -0.02056 -0.02043 -0.41053 X37 2.11661 -0.00042 0.00000 -0.01053 -0.01087 2.10574 Y37 2.31111 -0.00054 0.00000 -0.00638 -0.00603 2.30508 Z37 -1.77814 -0.00043 0.00000 0.01450 0.01482 -1.76332 X38 -1.08944 -0.00003 0.00000 -0.00614 -0.00596 -1.09540 Y38 -0.73750 -0.00002 0.00000 0.00245 0.00262 -0.73488 Z38 1.67737 -0.00007 0.00000 0.00168 0.00235 1.67972 X39 0.83496 -0.00019 0.00000 -0.01341 -0.01314 0.82182 Y39 1.19589 -0.00016 0.00000 0.00657 0.00666 1.20255 Z39 1.61792 0.00020 0.00000 0.00319 0.00366 1.62158 X40 2.69068 -0.00009 0.00000 -0.03622 -0.03677 2.65392 Y40 0.43960 -0.00030 0.00000 -0.01991 -0.01953 0.42007 Z40 -2.35755 -0.00004 0.00000 0.02710 0.02714 -2.33041 X41 3.28125 -0.00005 0.00000 0.03908 0.03922 3.32048 Y41 5.72182 0.00052 0.00000 0.01545 0.01558 5.73741 Z41 -0.06453 0.00010 0.00000 -0.04281 -0.04240 -0.10693 X42 6.09378 0.00038 0.00000 0.01716 0.01734 6.11112 Y42 2.92485 0.00017 0.00000 -0.00208 -0.00216 2.92269 Z42 0.76376 0.00034 0.00000 -0.02309 -0.02348 0.74027 X43 7.48783 -0.00056 0.00000 0.01520 0.01574 7.50357 Y43 4.68353 -0.00039 0.00000 -0.01176 -0.01204 4.67149 Z43 2.18606 -0.00043 0.00000 -0.01677 -0.01728 2.16879 X44 7.00761 -0.00022 0.00000 0.02120 0.02121 7.02882 Y44 0.43838 0.00032 0.00000 0.00369 0.00359 0.44197 Z44 0.53486 -0.00004 0.00000 -0.03364 -0.03445 0.50042 X45 9.72802 0.00032 0.00000 0.01529 0.01602 9.74404 Y45 3.98520 -0.00036 0.00000 -0.01645 -0.01694 3.96826 Z45 3.34845 0.00007 0.00000 -0.02020 -0.02121 3.32724 X46 6.79343 -0.00001 0.00000 0.01262 0.01328 6.80671 Y46 6.60403 -0.00041 0.00000 -0.01621 -0.01647 6.58756 Z46 2.37134 -0.00012 0.00000 -0.00914 -0.00933 2.36201 X47 9.23903 0.00054 0.00000 0.02271 0.02292 9.26195 Y47 -0.25069 0.00043 0.00000 -0.00009 -0.00040 -0.25109 Z47 1.70784 0.00050 0.00000 -0.03894 -0.04025 1.66759 X48 5.96596 0.00035 0.00000 0.02540 0.02514 5.99110 Y48 -0.97426 0.00059 0.00000 0.01247 0.01252 -0.96174 Z48 -0.52483 0.00034 0.00000 -0.04183 -0.04257 -0.56740 X49 10.60394 -0.00052 0.00000 0.01948 0.02005 10.62399 Y49 1.51640 -0.00016 0.00000 -0.01020 -0.01071 1.50569 Z49 3.11277 -0.00038 0.00000 -0.03192 -0.03333 3.07943 X50 10.78762 -0.00034 0.00000 0.01294 0.01395 10.80157 Y50 5.35720 -0.00058 0.00000 -0.02473 -0.02537 5.33183 Z50 4.44083 -0.00041 0.00000 -0.01474 -0.01583 4.42500 X51 9.92433 -0.00002 0.00000 0.02731 0.02739 9.95172 Y51 -2.17349 0.00046 0.00000 0.00573 0.00540 -2.16808 Z51 1.53353 0.00014 0.00000 -0.04985 -0.05148 1.48205 X52 12.35242 -0.00001 0.00000 0.02138 0.02209 12.37451 Y52 0.96301 -0.00006 0.00000 -0.01261 -0.01329 0.94972 Z52 4.02467 -0.00002 0.00000 -0.03695 -0.03876 3.98591 X53 -0.01558 -0.00003 0.00000 -0.00837 -0.00893 -0.02452 Y53 3.39228 0.00003 0.00000 0.00716 0.00774 3.40002 Z53 -3.19723 -0.00001 0.00000 0.01853 0.01938 -3.17786 X54 -0.79265 0.00002 0.00000 -0.01597 -0.01703 -0.80967 Y54 2.19957 -0.00001 0.00000 0.01985 0.02067 2.22024 Z54 -5.42049 0.00002 0.00000 0.01455 0.01544 -5.40505 X55 -1.33840 0.00003 0.00000 0.00114 0.00084 -1.33757 Y55 5.51740 -0.00001 0.00000 0.00807 0.00863 5.52602 Z55 -2.35382 0.00001 0.00000 0.03037 0.03167 -2.32215 X56 -2.83307 -0.00002 0.00000 -0.01453 -0.01581 -2.84887 Y56 3.12445 0.00001 0.00000 0.03469 0.03574 3.16019 Z56 -6.78841 -0.00001 0.00000 0.02160 0.02298 -6.76543 X57 0.19346 -0.00001 0.00000 -0.02347 -0.02474 0.16872 Y57 0.52286 0.00002 0.00000 0.01824 0.01907 0.54193 Z57 -6.06193 0.00002 0.00000 0.00618 0.00672 -6.05521 X58 -3.37822 -0.00002 0.00000 0.00255 0.00203 -3.37619 Y58 6.43558 -0.00002 0.00000 0.02270 0.02348 6.45906 Z58 -3.71810 -0.00003 0.00000 0.03756 0.03935 -3.67876 X59 -0.82242 -0.00001 0.00000 0.00660 0.00669 -0.81573 Y59 6.41403 -0.00002 0.00000 -0.00456 -0.00419 6.40984 Z59 -0.58607 -0.00001 0.00000 0.03542 0.03670 -0.54937 X60 -4.13250 0.00000 0.00000 -0.00515 -0.00617 -4.13866 Y60 5.24371 0.00002 0.00000 0.03610 0.03713 5.28084 Z60 -5.93920 0.00003 0.00000 0.03305 0.03487 -5.90433 X61 -3.41648 0.00001 0.00000 -0.02108 -0.02274 -3.43922 Y61 2.18016 0.00001 0.00000 0.04490 0.04613 2.22630 Z61 -8.50970 0.00002 0.00000 0.01812 0.01952 -8.49017 X62 -4.40261 -0.00001 0.00000 0.00924 0.00893 -4.39368 Y62 8.07131 0.00000 0.00000 0.02290 0.02367 8.09498 Z62 -3.03288 -0.00001 0.00000 0.04742 0.04955 -2.98333 X63 -5.73583 -0.00001 0.00000 -0.00424 -0.00543 -5.74126 Y63 5.95873 0.00000 0.00000 0.04701 0.04821 6.00694 Z63 -6.99416 0.00000 0.00000 0.03878 0.04099 -6.95318 Item Value Threshold Converged? Maximum Force 0.000762 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.051476 0.001800 NO RMS Displacement 0.020391 0.001200 NO Predicted change in Energy=-2.773417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193938 2.301437 -0.717347 2 8 0 1.952937 2.493711 0.468726 3 6 0 -0.160867 1.775905 -0.228537 4 8 0 -0.008716 1.672455 1.165010 5 6 0 -1.926665 -0.035139 -0.242461 6 8 0 -2.547654 -1.019854 -1.036202 7 6 0 -2.960372 1.093742 -0.222888 8 8 0 -3.525957 0.980248 -1.517773 9 6 0 -2.405980 2.480783 0.031548 10 8 0 -1.150721 2.718252 -0.588019 11 6 0 0.509621 3.986461 1.731742 12 6 0 1.707238 2.045694 2.802997 13 6 0 1.040903 2.568894 1.550162 14 6 0 -3.590727 -0.407316 -1.811037 15 6 0 -4.922803 -0.994853 -1.362675 16 6 0 -3.328266 -0.601771 -3.289874 17 1 0 1.703713 1.573379 -1.345845 18 1 0 1.051712 3.238259 -1.260613 19 1 0 -1.754319 -0.430967 0.757035 20 1 0 -3.721713 0.886667 0.540680 21 1 0 -3.089983 3.228335 -0.368772 22 1 0 -2.317274 2.628755 1.112053 23 1 0 -0.238906 4.001224 2.526621 24 1 0 0.048697 4.349077 0.813163 25 1 0 1.330634 4.650474 2.008515 26 1 0 0.982547 1.998189 3.617503 27 1 0 2.514458 2.718719 3.096065 28 1 0 2.127796 1.053028 2.638448 29 1 0 -4.920877 -2.076070 -1.515415 30 1 0 -5.740120 -0.559190 -1.941276 31 1 0 -5.092549 -0.797455 -0.302136 32 1 0 -3.360238 -1.665527 -3.534683 33 1 0 -2.342194 -0.203784 -3.525178 34 1 0 -4.091950 -0.086003 -3.876198 35 8 0 -0.488035 0.446893 -2.169675 36 6 0 2.043964 -1.967224 0.066350 37 6 0 1.148566 -1.260121 0.841226 38 6 0 -0.593781 0.434946 -0.852270 39 8 0 0.436819 -0.573492 -0.900150 40 1 0 1.427089 -0.279466 1.201722 41 1 0 1.807873 -3.005396 -0.158682 42 6 0 3.255408 -1.466245 -0.527453 43 6 0 3.996529 -2.328859 -1.350523 44 6 0 3.722289 -0.156695 -0.321709 45 6 0 5.168116 -1.898696 -1.952437 46 1 0 3.642190 -3.339960 -1.513715 47 6 0 4.890010 0.268329 -0.928529 48 1 0 3.169166 0.539073 0.296823 49 6 0 5.615225 -0.599329 -1.742875 50 1 0 5.731182 -2.572080 -2.585527 51 1 0 5.240539 1.280117 -0.769317 52 1 0 6.530544 -0.259743 -2.213653 53 6 0 0.040276 -1.904898 1.564246 54 6 0 -0.369360 -1.364770 2.785681 55 6 0 -0.642942 -3.009541 1.047987 56 6 0 -1.431122 -1.925074 3.484827 57 1 0 0.139043 -0.492378 3.180209 58 6 0 -1.704479 -3.566067 1.745372 59 1 0 -0.371894 -3.411185 0.078310 60 6 0 -2.102113 -3.026506 2.965755 61 1 0 -1.739154 -1.495941 4.431290 62 1 0 -2.234230 -4.414863 1.328640 63 1 0 -2.936789 -3.459501 3.504938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1714042 0.1128624 0.1022741 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 3818.9249509215 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 = 3818.8608637959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003823 -0.000613 0.000788 Ang= -0.45 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= 44907483. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3855. Iteration 1 A*A^-1 deviation from orthogonality is 5.25D-15 for 3855 149. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3855. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3844 132. Error on total polarization charges = 0.01504 SCF Done: E(RwB97XD) = -1535.15626105 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025460 0.000022599 0.000004526 2 8 0.000045455 0.000082157 -0.000038342 3 6 -0.000011130 0.000020068 0.000031507 4 8 0.000038245 -0.000005688 -0.000018568 5 6 -0.000005286 -0.000005709 0.000023888 6 8 -0.000008568 -0.000017805 -0.000026885 7 6 -0.000005270 0.000012289 0.000004758 8 8 -0.000020382 -0.000007470 -0.000017504 9 6 0.000023297 0.000035596 0.000010098 10 8 -0.000042005 -0.000004208 -0.000011491 11 6 -0.000005961 -0.000009397 -0.000005113 12 6 -0.000010693 -0.000007078 -0.000017525 13 6 0.000005468 0.000004965 -0.000002979 14 6 0.000013363 -0.000001149 -0.000012199 15 6 0.000036589 -0.000020732 -0.000012662 16 6 0.000029548 -0.000012192 -0.000044690 17 1 0.000029431 0.000024357 -0.000029420 18 1 -0.000006499 0.000005564 -0.000006044 19 1 -0.000007360 0.000007968 0.000005912 20 1 0.000032958 -0.000009364 0.000039446 21 1 0.000004399 -0.000007239 0.000011735 22 1 -0.000004238 0.000010201 0.000032955 23 1 0.000003616 -0.000002825 0.000008920 24 1 0.000005775 -0.000006332 -0.000009334 25 1 -0.000011458 0.000008798 -0.000001131 26 1 0.000002502 -0.000003697 0.000008481 27 1 -0.000025531 0.000016964 -0.000003868 28 1 0.000001371 0.000017270 0.000018435 29 1 0.000008875 -0.000017933 -0.000001549 30 1 0.000022244 0.000000714 -0.000002685 31 1 0.000012327 0.000016738 0.000064143 32 1 0.000009809 -0.000018049 -0.000012791 33 1 -0.000041293 0.000026847 -0.000023184 34 1 0.000009286 0.000001349 0.000005733 35 8 -0.000161361 -0.000159836 0.000075715 36 6 -0.001288528 -0.000537143 -0.000555701 37 6 0.000897711 0.000829006 0.000677458 38 6 0.000009973 0.000063009 0.000164089 39 8 0.000249138 0.000170119 -0.000280274 40 1 0.000079006 0.000536719 0.000071947 41 1 0.000012198 -0.000830388 -0.000169830 42 6 -0.000327419 0.000096061 -0.000187623 43 6 0.000507328 0.000287710 0.000292601 44 6 0.000331752 -0.000470702 0.000076361 45 6 -0.000419278 0.000591696 -0.000024386 46 1 -0.000067849 0.000571375 0.000126651 47 6 -0.000542053 -0.000280372 -0.000361206 48 1 -0.000348841 -0.000602095 -0.000271379 49 6 0.000538696 -0.000147320 0.000262191 50 1 0.000256341 0.000530250 0.000309320 51 1 0.000087028 -0.000639245 -0.000121530 52 1 -0.000028834 0.000004239 0.000007071 53 6 0.000001460 -0.000057240 -0.000062832 54 6 -0.000045098 0.000027065 -0.000044871 55 6 -0.000012514 0.000006335 -0.000004510 56 6 0.000024109 -0.000009783 0.000030608 57 1 -0.000006900 0.000012880 0.000033614 58 6 0.000034186 -0.000058445 0.000003946 59 1 -0.000020269 -0.000038992 -0.000095878 60 6 0.000039898 -0.000004160 0.000036265 61 1 0.000026268 0.000016122 0.000049706 62 1 0.000022485 -0.000037601 -0.000029435 63 1 0.000047943 -0.000026842 0.000019339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288528 RMS 0.000226296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13225 0.00004 0.00031 0.00040 0.00045 Eigenvalues --- 0.00056 0.00066 0.00096 0.00098 0.00126 Eigenvalues --- 0.00150 0.00171 0.00183 0.00195 0.00244 Eigenvalues --- 0.00269 0.00296 0.00359 0.00431 0.00453 Eigenvalues --- 0.00631 0.00736 0.00807 0.00842 0.00875 Eigenvalues --- 0.01113 0.01179 0.01457 0.01477 0.01509 Eigenvalues --- 0.01574 0.01702 0.01870 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03159 0.03201 Eigenvalues --- 0.03304 0.03413 0.03550 0.03815 0.04207 Eigenvalues --- 0.04507 0.04691 0.05055 0.05071 0.05146 Eigenvalues --- 0.05252 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06476 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07508 0.07676 0.07812 0.08104 Eigenvalues --- 0.08696 0.08717 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10333 0.10350 0.10396 Eigenvalues --- 0.10538 0.10625 0.10766 0.11199 0.11556 Eigenvalues --- 0.11809 0.12055 0.12305 0.12971 0.13127 Eigenvalues --- 0.13209 0.13868 0.14574 0.14744 0.15661 Eigenvalues --- 0.16307 0.17726 0.17890 0.18367 0.18455 Eigenvalues --- 0.18623 0.19765 0.20022 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21909 0.22299 0.22521 Eigenvalues --- 0.23354 0.23800 0.24574 0.24908 0.25589 Eigenvalues --- 0.26104 0.26959 0.30145 0.30393 0.32701 Eigenvalues --- 0.34360 0.35587 0.37627 0.37768 0.40862 Eigenvalues --- 0.41536 0.42898 0.44288 0.44815 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56901 Eigenvalues --- 0.57003 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64536 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78662 0.79290 0.79398 0.81025 0.81131 Eigenvalues --- 0.83071 0.83595 0.83908 0.84944 0.85354 Eigenvalues --- 0.85714 0.85880 0.86902 0.87742 0.88654 Eigenvalues --- 0.89722 0.90105 0.91529 0.93547 0.95164 Eigenvalues --- 0.98580 1.02069 1.02730 1.02905 1.10565 Eigenvalues --- 1.11101 1.13607 1.14149 1.25958 1.30380 Eigenvalues --- 1.30580 1.30830 1.33595 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69360 -0.31419 -0.31129 -0.24360 0.22326 X37 X35 Z38 Y37 Z36 1 0.21854 0.21564 -0.20225 0.19315 -0.12863 RFO step: Lambda0=3.159279087D-07 Lambda=-9.82992329D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 TrRot= -0.000108 -0.000061 0.000797 -0.921462 0.000207 0.921442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33656 -0.00003 0.00000 0.00176 0.00177 2.33833 Y1 -4.21846 0.00002 0.00000 0.00036 -0.00002 -4.21848 Z1 1.60864 0.00000 0.00000 0.01869 0.01850 1.62714 X2 3.74945 0.00005 0.00000 0.00788 0.00760 3.75705 Y2 -4.70385 0.00008 0.00000 -0.00143 -0.00146 -4.70532 Z2 -0.62319 -0.00004 0.00000 0.02267 0.02222 -0.60096 X3 -0.25044 -0.00001 0.00000 0.00407 0.00398 -0.24646 Y3 -3.32693 0.00002 0.00000 -0.00215 -0.00232 -3.32925 Z3 0.65636 0.00003 0.00000 0.01101 0.01129 0.66765 X4 0.00209 0.00004 0.00000 0.01140 0.01098 0.01307 Y4 -3.29783 -0.00001 0.00000 -0.00252 -0.00226 -3.30009 Z4 -1.98772 -0.00002 0.00000 0.01182 0.01208 -1.97565 X5 -3.64203 -0.00001 0.00000 0.00262 0.00257 -3.63946 Y5 0.03795 -0.00001 0.00000 -0.00690 -0.00697 0.03098 Z5 0.50550 0.00002 0.00000 -0.00781 -0.00655 0.49895 X6 -4.82750 -0.00001 0.00000 -0.00567 -0.00551 -4.83301 Y6 1.97358 -0.00002 0.00000 -0.00468 -0.00496 1.96862 Z6 1.89751 -0.00003 0.00000 -0.01806 -0.01634 1.88118 X7 -5.56077 -0.00001 0.00000 0.00415 0.00408 -5.55669 Y7 -2.12321 0.00001 0.00000 -0.00875 -0.00880 -2.13201 Z7 0.63178 0.00000 0.00000 -0.01101 -0.00987 0.62191 X8 -6.60333 -0.00002 0.00000 -0.00754 -0.00730 -6.61063 Y8 -1.76739 -0.00001 0.00000 -0.00330 -0.00374 -1.77113 Z8 3.07360 -0.00002 0.00000 -0.01676 -0.01542 3.05818 X9 -4.47645 0.00002 0.00000 0.00708 0.00692 -4.46953 Y9 -4.75343 0.00004 0.00000 -0.00891 -0.00893 -4.76236 Z9 0.30739 0.00001 0.00000 0.00025 0.00082 0.30821 X10 -2.08342 -0.00004 0.00000 0.00409 0.00406 -2.07935 Y10 -5.08873 0.00000 0.00000 -0.00386 -0.00413 -5.09286 Z10 1.47357 -0.00001 0.00000 0.00732 0.00754 1.48111 X11 1.03968 -0.00001 0.00000 0.01560 0.01499 1.05468 Y11 -7.71513 -0.00001 0.00000 -0.00220 -0.00183 -7.71696 Z11 -2.78709 -0.00001 0.00000 0.01518 0.01457 -2.77252 X12 3.21826 -0.00001 0.00000 0.01865 0.01782 3.23608 Y12 -4.15173 -0.00001 0.00000 0.00018 0.00089 -4.15084 Z12 -5.07329 -0.00002 0.00000 0.02075 0.02046 -5.05283 X13 2.00398 0.00001 0.00000 0.01343 0.01290 2.01688 Y13 -5.00452 0.00000 0.00000 -0.00154 -0.00121 -5.00573 Z13 -2.63065 0.00000 0.00000 0.01744 0.01716 -2.61349 X14 -6.76171 0.00001 0.00000 -0.01364 -0.01330 -6.77501 Y14 0.88288 0.00000 0.00000 -0.00232 -0.00282 0.88006 Z14 3.45903 -0.00001 0.00000 -0.02636 -0.02457 3.43446 X15 -9.30675 0.00004 0.00000 -0.01017 -0.00993 -9.31668 Y15 1.89694 -0.00002 0.00000 -0.00941 -0.00971 1.88723 Z15 2.57491 -0.00001 0.00000 -0.04476 -0.04249 2.53242 X16 -6.23811 0.00003 0.00000 -0.03002 -0.02932 -6.26744 Y16 1.43805 -0.00001 0.00000 0.00817 0.00721 1.44525 Z16 6.21737 -0.00004 0.00000 -0.02550 -0.02368 6.19370 X17 3.29162 0.00003 0.00000 -0.00199 -0.00181 3.28981 Y17 -2.75392 0.00002 0.00000 0.00235 0.00178 -2.75214 Z17 2.69239 -0.00003 0.00000 0.01946 0.01939 2.71178 X18 2.10905 -0.00001 0.00000 0.00018 0.00031 2.10936 Y18 -5.92260 0.00001 0.00000 0.00158 0.00102 -5.92157 Z18 2.75076 -0.00001 0.00000 0.02003 0.01959 2.77035 X19 -3.35137 -0.00001 0.00000 0.00999 0.00972 -3.34165 Y19 0.66712 0.00001 0.00000 -0.01194 -0.01170 0.65541 Z19 -1.43169 0.00001 0.00000 -0.00824 -0.00692 -1.43861 X20 -7.02297 0.00003 0.00000 0.01052 0.01027 -7.01270 Y20 -1.84839 -0.00001 0.00000 -0.01361 -0.01340 -1.86178 Z20 -0.81444 0.00004 0.00000 -0.01834 -0.01697 -0.83141 X21 -5.73664 0.00000 0.00000 0.00587 0.00579 -5.73085 Y21 -6.13401 -0.00001 0.00000 -0.00702 -0.00716 -6.14117 Z21 1.17029 0.00001 0.00000 0.00148 0.00199 1.17228 X22 -4.32893 0.00000 0.00000 0.01250 0.01208 -4.31685 Y22 -5.16198 0.00001 0.00000 -0.01537 -0.01507 -5.17705 Z22 -1.71419 0.00003 0.00000 0.00202 0.00250 -1.71170 X23 -0.39220 0.00000 0.00000 0.01906 0.01827 -0.37393 Y23 -7.86205 0.00000 0.00000 -0.00339 -0.00275 -7.86480 Z23 -4.26563 0.00001 0.00000 0.01201 0.01156 -4.25407 X24 0.20093 0.00001 0.00000 0.01204 0.01165 0.21258 Y24 -8.30000 -0.00001 0.00000 -0.00262 -0.00252 -8.30252 Z24 -0.99939 -0.00001 0.00000 0.01338 0.01278 -0.98661 X25 2.60498 -0.00001 0.00000 0.01748 0.01680 2.62177 Y25 -8.97700 0.00001 0.00000 -0.00122 -0.00080 -8.97780 Z25 -3.24834 0.00000 0.00000 0.01898 0.01796 -3.23037 X26 1.82905 0.00000 0.00000 0.02148 0.02046 1.84951 Y26 -4.18295 0.00000 0.00000 0.00132 0.00231 -4.18064 Z26 -6.59702 0.00001 0.00000 0.01826 0.01814 -6.57888 X27 4.75740 -0.00003 0.00000 0.01980 0.01890 4.77630 Y27 -5.43299 0.00002 0.00000 0.00103 0.00179 -5.43120 Z27 -5.56382 0.00000 0.00000 0.02257 0.02187 -5.54195 X28 3.98604 0.00000 0.00000 0.01772 0.01696 4.00300 Y28 -2.24761 0.00002 0.00000 0.00023 0.00089 -2.24671 Z28 -4.89443 0.00002 0.00000 0.02414 0.02407 -4.87036 X29 -9.33290 0.00001 0.00000 -0.01458 -0.01427 -9.34717 Y29 3.95435 -0.00002 0.00000 -0.00890 -0.00922 3.94513 Z29 2.73106 0.00000 0.00000 -0.05244 -0.04982 2.68124 X30 -10.82435 0.00002 0.00000 -0.01562 -0.01524 -10.83959 Y30 1.12234 0.00000 0.00000 -0.00780 -0.00826 1.11409 Z30 3.73926 0.00000 0.00000 -0.05078 -0.04844 3.69082 X31 -9.64555 0.00001 0.00000 0.00183 0.00181 -9.64374 Y31 1.39008 0.00002 0.00000 -0.01705 -0.01702 1.37307 Z31 0.60339 0.00006 0.00000 -0.04488 -0.04264 0.56074 X32 -6.32567 0.00001 0.00000 -0.03686 -0.03609 -6.36176 Y32 3.47280 -0.00002 0.00000 0.00913 0.00812 3.48092 Z32 6.55010 -0.00001 0.00000 -0.03310 -0.03093 6.51917 X33 -4.35748 -0.00004 0.00000 -0.03056 -0.02982 -4.38730 Y33 0.74523 0.00003 0.00000 0.01460 0.01353 0.75875 Z33 6.68520 -0.00002 0.00000 -0.01342 -0.01195 6.67325 X34 -7.65174 0.00001 0.00000 -0.03392 -0.03309 -7.68483 Y34 0.51492 0.00000 0.00000 0.00881 0.00768 0.52261 Z34 7.40472 0.00001 0.00000 -0.02971 -0.02787 7.37686 X35 -0.86522 -0.00016 0.00000 -0.01347 -0.01307 -0.87829 Y35 -0.59321 -0.00016 0.00000 0.00056 -0.00017 -0.59338 Z35 4.16270 0.00008 0.00000 0.00564 0.00645 4.16915 X36 3.79335 -0.00129 0.00000 -0.01177 -0.01186 3.78149 Y36 3.75928 -0.00054 0.00000 -0.00759 -0.00766 3.75161 Z36 -0.41053 -0.00056 0.00000 0.02091 0.02185 -0.38868 X37 2.10574 0.00090 0.00000 -0.00037 -0.00065 2.10508 Y37 2.30508 0.00083 0.00000 0.01235 0.01254 2.31762 Z37 -1.76332 0.00068 0.00000 -0.00017 0.00074 -1.76257 X38 -1.09540 0.00001 0.00000 -0.00195 -0.00187 -1.09727 Y38 -0.73488 0.00006 0.00000 -0.00228 -0.00260 -0.73748 Z38 1.67972 0.00016 0.00000 0.00541 0.00623 1.68595 X39 0.82182 0.00025 0.00000 -0.00060 -0.00048 0.82133 Y39 1.20255 0.00017 0.00000 -0.00085 -0.00120 1.20135 Z39 1.62158 -0.00028 0.00000 0.00939 0.01029 1.63187 X40 2.65392 0.00008 0.00000 0.00955 0.00915 2.66307 Y40 0.42007 0.00054 0.00000 0.02401 0.02429 0.44436 Z40 -2.33041 0.00007 0.00000 -0.02118 -0.02064 -2.35105 X41 3.32048 0.00001 0.00000 -0.01896 -0.01896 3.30152 Y41 5.73741 -0.00083 0.00000 -0.01802 -0.01813 5.71928 Z41 -0.10693 -0.00017 0.00000 0.04287 0.04419 -0.06274 X42 6.11112 -0.00033 0.00000 -0.00069 -0.00065 6.11047 Y42 2.92269 0.00010 0.00000 -0.00891 -0.00922 2.91347 Z42 0.74027 -0.00019 0.00000 0.00129 0.00181 0.74208 X43 7.50357 0.00051 0.00000 0.03003 0.03028 7.53385 Y43 4.67149 0.00029 0.00000 0.00054 -0.00002 4.67148 Z43 2.16879 0.00029 0.00000 -0.03494 -0.03431 2.13448 X44 7.02882 0.00033 0.00000 -0.02031 -0.02034 7.00848 Y44 0.44197 -0.00047 0.00000 -0.01935 -0.01963 0.42234 Z44 0.50042 0.00008 0.00000 0.01420 0.01419 0.51460 X45 9.74404 -0.00042 0.00000 0.04295 0.04333 9.78737 Y45 3.96826 0.00059 0.00000 0.00006 -0.00073 3.96753 Z45 3.32724 -0.00002 0.00000 -0.05935 -0.05912 3.26812 X46 6.80671 -0.00007 0.00000 0.04566 0.04597 6.85268 Y46 6.58756 0.00057 0.00000 0.00914 0.00857 6.59613 Z46 2.36201 0.00013 0.00000 -0.04502 -0.04399 2.31802 X47 9.26195 -0.00054 0.00000 -0.00976 -0.00967 9.25228 Y47 -0.25109 -0.00028 0.00000 -0.02130 -0.02182 -0.27291 Z47 1.66759 -0.00036 0.00000 -0.00664 -0.00704 1.66055 X48 5.99110 -0.00035 0.00000 -0.04538 -0.04557 5.94552 Y48 -0.96174 -0.00060 0.00000 -0.02799 -0.02808 -0.98981 Z48 -0.56740 -0.00027 0.00000 0.04451 0.04440 -0.52301 X49 10.62399 0.00054 0.00000 0.02241 0.02271 10.64669 Y49 1.50569 -0.00015 0.00000 -0.01144 -0.01221 1.49349 Z49 3.07943 0.00026 0.00000 -0.04395 -0.04424 3.03519 X50 10.80157 0.00026 0.00000 0.06839 0.06893 10.87050 Y50 5.33183 0.00053 0.00000 0.00838 0.00739 5.33922 Z50 4.42500 0.00031 0.00000 -0.08908 -0.08876 4.33624 X51 9.95172 0.00009 0.00000 -0.02740 -0.02736 9.92435 Y51 -2.16808 -0.00064 0.00000 -0.03126 -0.03176 -2.19984 Z51 1.48205 -0.00012 0.00000 0.00648 0.00567 1.48773 X52 12.37451 -0.00003 0.00000 0.03033 0.03073 12.40525 Y52 0.94972 0.00000 0.00000 -0.01311 -0.01406 0.93566 Z52 3.98591 0.00001 0.00000 -0.06001 -0.06061 3.92529 X53 -0.02452 0.00000 0.00000 -0.00532 -0.00576 -0.03027 Y53 3.40002 -0.00006 0.00000 0.01539 0.01585 3.41587 Z53 -3.17786 -0.00006 0.00000 0.01235 0.01372 -3.16414 X54 -0.80967 -0.00005 0.00000 -0.01284 -0.01358 -0.82325 Y54 2.22024 0.00003 0.00000 0.02203 0.02288 2.24312 Z54 -5.40505 -0.00004 0.00000 0.01134 0.01261 -5.39244 X55 -1.33757 -0.00001 0.00000 -0.00346 -0.00375 -1.34131 Y55 5.52602 0.00001 0.00000 0.01140 0.01175 5.53777 Z55 -2.32215 0.00000 0.00000 0.02485 0.02673 -2.29542 X56 -2.84887 0.00002 0.00000 -0.01845 -0.01934 -2.86821 Y56 3.16019 -0.00001 0.00000 0.02538 0.02649 3.18668 Z56 -6.76543 0.00003 0.00000 0.02271 0.02439 -6.74104 X57 0.16872 -0.00001 0.00000 -0.01453 -0.01539 0.15333 Y57 0.54193 0.00001 0.00000 0.02393 0.02487 0.56680 Z57 -6.05521 0.00003 0.00000 0.00335 0.00422 -6.05098 X58 -3.37619 0.00003 0.00000 -0.00879 -0.00923 -3.38541 Y58 6.45906 -0.00006 0.00000 0.01459 0.01519 6.47426 Z58 -3.67876 0.00000 0.00000 0.03622 0.03851 -3.64024 X59 -0.81573 -0.00002 0.00000 0.00247 0.00242 -0.81330 Y59 6.40984 -0.00004 0.00000 0.00627 0.00631 6.41615 Z59 -0.54937 -0.00010 0.00000 0.02531 0.02727 -0.52210 X60 -4.13866 0.00004 0.00000 -0.01607 -0.01681 -4.15547 Y60 5.28084 0.00000 0.00000 0.02176 0.02275 5.30360 Z60 -5.90433 0.00004 0.00000 0.03510 0.03729 -5.86704 X61 -3.43922 0.00003 0.00000 -0.02484 -0.02597 -3.46518 Y61 2.22630 0.00002 0.00000 0.03101 0.03241 2.25871 Z61 -8.49017 0.00005 0.00000 0.02203 0.02363 -8.46654 X62 -4.39368 0.00002 0.00000 -0.00698 -0.00730 -4.40099 Y62 8.09498 -0.00004 0.00000 0.01156 0.01207 8.10705 Z62 -2.98333 -0.00003 0.00000 0.04565 0.04833 -2.93500 X63 -5.74126 0.00005 0.00000 -0.02008 -0.02093 -5.76219 Y63 6.00694 -0.00003 0.00000 0.02455 0.02574 6.03268 Z63 -6.95318 0.00002 0.00000 0.04366 0.04617 -6.90701 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.088763 0.001800 NO RMS Displacement 0.021805 0.001200 NO Predicted change in Energy=-4.705781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200037 2.303844 -0.711840 2 8 0 1.963012 2.487505 0.473201 3 6 0 -0.154615 1.779300 -0.222036 4 8 0 0.001547 1.666431 1.170279 5 6 0 -1.925363 -0.025648 -0.237464 6 8 0 -2.553196 -1.005168 -1.032224 7 6 0 -2.955573 1.106380 -0.208272 8 8 0 -3.527889 0.999728 -1.500822 9 6 0 -2.396359 2.490900 0.049339 10 8 0 -1.142314 2.727134 -0.572895 11 6 0 0.527709 3.975342 1.750550 12 6 0 1.722618 2.023590 2.805370 13 6 0 1.054431 2.557494 1.558112 14 6 0 -3.599169 -0.386604 -1.798290 15 6 0 -4.930596 -0.970911 -1.343532 16 6 0 -3.346177 -0.577387 -3.279221 17 1 0 1.705941 1.577760 -1.345810 18 1 0 1.059042 3.244010 -1.249515 19 1 0 -1.749807 -0.425874 0.759676 20 1 0 -3.713804 0.898327 0.558123 21 1 0 -3.079340 3.241774 -0.346479 22 1 0 -2.304199 2.634936 1.130062 23 1 0 -0.218718 3.987080 2.547423 24 1 0 0.065516 4.345323 0.835544 25 1 0 1.351343 4.635184 2.029475 26 1 0 0.999564 1.971662 3.621005 27 1 0 2.532113 2.692353 3.101709 28 1 0 2.140269 1.031152 2.632263 29 1 0 -4.933541 -2.051675 -1.499457 30 1 0 -5.749867 -0.530570 -1.915814 31 1 0 -5.093285 -0.776111 -0.281373 32 1 0 -3.384294 -1.640244 -3.527125 33 1 0 -2.359560 -0.183108 -3.518753 34 1 0 -4.110831 -0.056426 -3.859625 35 8 0 -0.494684 0.462341 -2.169100 36 6 0 2.032954 -1.967794 0.042195 37 6 0 1.145762 -1.275024 0.832354 38 6 0 -0.594017 0.443391 -0.851618 39 8 0 0.434880 -0.567728 -0.908721 40 1 0 1.432176 -0.304340 1.209916 41 1 0 1.790320 -2.997597 -0.200869 42 6 0 3.251407 -1.465668 -0.538257 43 6 0 4.006832 -2.330622 -1.348741 44 6 0 3.710897 -0.152787 -0.330164 45 6 0 5.186269 -1.899773 -1.935283 46 1 0 3.658460 -3.344569 -1.513710 47 6 0 4.885165 0.273862 -0.923461 48 1 0 3.146053 0.545640 0.277668 49 6 0 5.625452 -0.596403 -1.724702 50 1 0 5.761295 -2.575550 -2.557822 51 1 0 5.228636 1.289350 -0.764005 52 1 0 6.545736 -0.255496 -2.184972 53 6 0 0.033465 -1.923181 1.544665 54 6 0 -0.378481 -1.393889 2.770144 55 6 0 -0.651635 -3.020132 1.014753 56 6 0 -1.444398 -1.957739 3.459737 57 1 0 0.131262 -0.526680 3.174520 58 6 0 -1.717171 -3.580104 1.702613 59 1 0 -0.378705 -3.413135 0.042240 60 6 0 -2.116987 -3.051684 2.927072 61 1 0 -1.754494 -1.537277 4.409334 62 1 0 -2.248173 -4.422869 1.275485 63 1 0 -2.954698 -3.487487 3.458987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1719073 0.1129573 0.1019671 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 3819.1230547470 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 = 3819.0589457543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003411 -0.000106 0.001181 Ang= -0.41 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= 45070128. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 851 200. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 965. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3285 1614. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15625764 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007456 -0.000011843 -0.000015918 2 8 -0.000059796 -0.000045327 0.000011917 3 6 0.000010265 -0.000008926 -0.000022417 4 8 0.000000850 -0.000012731 0.000066591 5 6 -0.000014252 0.000023254 0.000047467 6 8 -0.000007881 -0.000033268 -0.000020501 7 6 -0.000017427 0.000014925 0.000009342 8 8 0.000001365 0.000007647 -0.000017045 9 6 -0.000003606 0.000032873 -0.000002728 10 8 -0.000021457 0.000025946 0.000004064 11 6 0.000003380 0.000005535 -0.000003691 12 6 0.000005953 0.000002506 0.000006033 13 6 -0.000015293 0.000003634 0.000006395 14 6 -0.000010528 0.000005730 -0.000005346 15 6 0.000057385 -0.000017464 -0.000012375 16 6 0.000054644 -0.000009347 -0.000065815 17 1 -0.000005735 -0.000027112 0.000011952 18 1 -0.000006316 -0.000000780 -0.000012864 19 1 0.000024491 0.000004529 0.000029106 20 1 0.000041400 0.000001016 0.000046488 21 1 -0.000013082 -0.000003463 -0.000001507 22 1 -0.000001488 0.000015746 0.000015871 23 1 -0.000000369 0.000003609 -0.000008009 24 1 0.000003870 -0.000008943 -0.000014911 25 1 -0.000008607 0.000008804 -0.000005835 26 1 -0.000008894 0.000005068 -0.000008914 27 1 0.000003428 -0.000001560 -0.000008402 28 1 0.000004472 -0.000001840 -0.000011383 29 1 0.000019926 -0.000023361 0.000004976 30 1 0.000027818 0.000004078 -0.000001068 31 1 0.000020029 0.000027341 0.000086918 32 1 0.000018859 -0.000033797 -0.000007587 33 1 -0.000071405 0.000032088 -0.000015300 34 1 0.000012890 -0.000008830 0.000007179 35 8 0.000209198 0.000186633 -0.000188534 36 6 0.001239997 0.000408952 0.000516289 37 6 -0.000759898 -0.000881089 -0.000689653 38 6 -0.000073981 -0.000014694 -0.000119571 39 8 -0.000243478 -0.000231816 0.000266558 40 1 -0.000102464 -0.000444545 -0.000055755 41 1 -0.000106251 0.000978285 0.000286100 42 6 0.000159386 0.000186906 0.000238054 43 6 -0.000278644 -0.000300667 -0.000189527 44 6 -0.000036316 0.000000677 -0.000039707 45 6 0.000051431 -0.000085002 0.000013114 46 1 -0.000049372 -0.000137044 -0.000040776 47 6 0.000278297 0.000302255 0.000266248 48 1 0.000323124 0.000409545 0.000263250 49 6 -0.000294809 -0.000233815 -0.000260586 50 1 -0.000274597 -0.000348203 -0.000269554 51 1 0.000006064 0.000221507 0.000073701 52 1 -0.000079927 -0.000030330 -0.000057773 53 6 -0.000035362 0.000078236 0.000002339 54 6 0.000071100 -0.000021253 0.000085073 55 6 0.000059999 -0.000041346 -0.000002372 56 6 -0.000039511 0.000025621 -0.000021012 57 1 -0.000012633 0.000078219 -0.000038380 58 6 -0.000041907 -0.000009274 -0.000064555 59 1 -0.000006135 -0.000022606 -0.000012732 60 6 0.000021558 -0.000022889 -0.000006009 61 1 0.000008139 0.000001552 0.000013515 62 1 -0.000005120 -0.000022880 -0.000031415 63 1 -0.000025317 -0.000006673 -0.000029016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239997 RMS 0.000191997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13225 0.00019 0.00031 0.00040 0.00045 Eigenvalues --- 0.00056 0.00066 0.00096 0.00098 0.00126 Eigenvalues --- 0.00150 0.00171 0.00183 0.00198 0.00244 Eigenvalues --- 0.00271 0.00296 0.00377 0.00435 0.00454 Eigenvalues --- 0.00631 0.00743 0.00807 0.00842 0.00875 Eigenvalues --- 0.01113 0.01179 0.01457 0.01478 0.01509 Eigenvalues --- 0.01574 0.01702 0.01870 0.01921 0.02454 Eigenvalues --- 0.02609 0.02751 0.03072 0.03159 0.03201 Eigenvalues --- 0.03304 0.03413 0.03550 0.03815 0.04207 Eigenvalues --- 0.04507 0.04691 0.05055 0.05071 0.05146 Eigenvalues --- 0.05253 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06112 0.06263 Eigenvalues --- 0.06326 0.06476 0.06528 0.06743 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08103 Eigenvalues --- 0.08696 0.08717 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10333 0.10350 0.10396 Eigenvalues --- 0.10538 0.10625 0.10766 0.11199 0.11556 Eigenvalues --- 0.11808 0.12055 0.12305 0.12971 0.13131 Eigenvalues --- 0.13209 0.13868 0.14574 0.14744 0.15661 Eigenvalues --- 0.16307 0.17728 0.17892 0.18371 0.18455 Eigenvalues --- 0.18624 0.19764 0.20023 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21909 0.22299 0.22521 Eigenvalues --- 0.23354 0.23801 0.24574 0.24908 0.25590 Eigenvalues --- 0.26104 0.26959 0.30146 0.30393 0.32701 Eigenvalues --- 0.34362 0.35586 0.37627 0.37768 0.40861 Eigenvalues --- 0.41535 0.42899 0.44288 0.44811 0.46086 Eigenvalues --- 0.48617 0.49838 0.53035 0.55213 0.56902 Eigenvalues --- 0.57003 0.58079 0.60020 0.61550 0.62999 Eigenvalues --- 0.64537 0.66802 0.68338 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75951 0.78619 Eigenvalues --- 0.78660 0.79289 0.79398 0.81025 0.81131 Eigenvalues --- 0.83072 0.83594 0.83911 0.84944 0.85355 Eigenvalues --- 0.85717 0.85881 0.86902 0.87742 0.88655 Eigenvalues --- 0.89721 0.90104 0.91528 0.93547 0.95165 Eigenvalues --- 0.98580 1.02069 1.02729 1.02905 1.10565 Eigenvalues --- 1.11103 1.13607 1.14148 1.25959 1.30380 Eigenvalues --- 1.30581 1.30830 1.33595 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69372 -0.31419 -0.31135 -0.24355 0.22329 X37 X35 Z38 Y37 Z36 1 0.21846 0.21545 -0.20217 0.19329 -0.12842 RFO step: Lambda0=4.007920871D-07 Lambda=-3.89126835D-05. Linear search not attempted -- option 19 set. TrRot= -0.000107 -0.000221 -0.000293 -0.996211 -0.000089 0.996239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33833 -0.00001 0.00000 -0.00517 -0.00524 2.33309 Y1 -4.21848 -0.00001 0.00000 -0.00703 -0.00706 -4.22554 Z1 1.62714 -0.00002 0.00000 -0.00631 -0.00617 1.62097 X2 3.75705 -0.00006 0.00000 -0.00508 -0.00503 3.75203 Y2 -4.70532 -0.00005 0.00000 -0.00368 -0.00384 -4.70916 Z2 -0.60096 0.00001 0.00000 -0.00676 -0.00652 -0.60748 X3 -0.24646 0.00001 0.00000 -0.00411 -0.00416 -0.25062 Y3 -3.32925 -0.00001 0.00000 -0.00251 -0.00269 -3.33194 Z3 0.66765 -0.00002 0.00000 -0.00506 -0.00512 0.66253 X4 0.01307 0.00000 0.00000 -0.00478 -0.00470 0.00837 Y4 -3.30009 -0.00001 0.00000 -0.00104 -0.00141 -3.30150 Z4 -1.97565 0.00007 0.00000 -0.00513 -0.00518 -1.98083 X5 -3.63946 -0.00001 0.00000 -0.00093 -0.00106 -3.64052 Y5 0.03098 0.00002 0.00000 0.00162 0.00134 0.03231 Z5 0.49895 0.00005 0.00000 0.00221 0.00174 0.50069 X6 -4.83301 -0.00001 0.00000 0.00406 0.00381 -4.82920 Y6 1.96862 -0.00003 0.00000 0.00194 0.00172 1.97035 Z6 1.88118 -0.00002 0.00000 0.00546 0.00479 1.88597 X7 -5.55669 -0.00002 0.00000 -0.00339 -0.00347 -5.56016 Y7 -2.13201 0.00001 0.00000 0.00453 0.00420 -2.12780 Z7 0.62191 0.00001 0.00000 0.00346 0.00305 0.62496 X8 -6.61063 0.00000 0.00000 0.00222 0.00202 -6.60862 Y8 -1.77113 0.00001 0.00000 0.00279 0.00261 -1.76852 Z8 3.05818 -0.00002 0.00000 0.00595 0.00547 3.06364 X9 -4.46953 0.00000 0.00000 -0.00678 -0.00677 -4.47630 Y9 -4.76236 0.00003 0.00000 0.00420 0.00388 -4.75849 Z9 0.30821 0.00000 0.00000 -0.00270 -0.00285 0.30536 X10 -2.07935 -0.00002 0.00000 -0.00613 -0.00617 -2.08552 Y10 -5.09286 0.00003 0.00000 -0.00054 -0.00070 -5.09356 Z10 1.48111 0.00000 0.00000 -0.00547 -0.00549 1.47563 X11 1.05468 0.00000 0.00000 -0.00572 -0.00548 1.04920 Y11 -7.71696 0.00001 0.00000 0.00051 0.00011 -7.71685 Z11 -2.77252 0.00000 0.00000 -0.01266 -0.01232 -2.78484 X12 3.23608 0.00001 0.00000 -0.00317 -0.00292 3.23316 Y12 -4.15084 0.00000 0.00000 0.00336 0.00285 -4.14800 Z12 -5.05283 0.00001 0.00000 -0.00570 -0.00553 -5.05836 X13 2.01688 -0.00002 0.00000 -0.00470 -0.00454 2.01234 Y13 -5.00573 0.00000 0.00000 -0.00024 -0.00060 -5.00633 Z13 -2.61349 0.00001 0.00000 -0.00748 -0.00730 -2.62079 X14 -6.77501 -0.00001 0.00000 0.00743 0.00713 -6.76787 Y14 0.88006 0.00001 0.00000 0.00257 0.00242 0.88248 Z14 3.43446 -0.00001 0.00000 0.00984 0.00915 3.44361 X15 -9.31668 0.00006 0.00000 0.00705 0.00676 -9.30991 Y15 1.88723 -0.00002 0.00000 0.00798 0.00769 1.89491 Z15 2.53242 -0.00001 0.00000 0.01873 0.01785 2.55026 X16 -6.26744 0.00005 0.00000 0.01609 0.01564 -6.25180 Y16 1.44525 -0.00001 0.00000 -0.00192 -0.00185 1.44341 Z16 6.19370 -0.00007 0.00000 0.00877 0.00806 6.20176 X17 3.28981 -0.00001 0.00000 -0.00376 -0.00392 3.28588 Y17 -2.75214 -0.00003 0.00000 -0.01085 -0.01077 -2.76291 Z17 2.71178 0.00001 0.00000 -0.00250 -0.00243 2.70935 X18 2.10936 -0.00001 0.00000 -0.00786 -0.00793 2.10142 Y18 -5.92157 0.00000 0.00000 -0.00934 -0.00929 -5.93086 Z18 2.77035 -0.00001 0.00000 -0.01024 -0.00998 2.76036 X19 -3.34165 0.00002 0.00000 -0.00281 -0.00287 -3.34452 Y19 0.65541 0.00000 0.00000 0.00294 0.00251 0.65793 Z19 -1.43861 0.00003 0.00000 0.00240 0.00189 -1.43671 X20 -7.01270 0.00004 0.00000 -0.00584 -0.00586 -7.01856 Y20 -1.86178 0.00000 0.00000 0.00837 0.00789 -1.85389 Z20 -0.83141 0.00005 0.00000 0.00695 0.00646 -0.82496 X21 -5.73085 -0.00001 0.00000 -0.00748 -0.00747 -5.73833 Y21 -6.14117 0.00000 0.00000 0.00352 0.00323 -6.13794 Z21 1.17228 0.00000 0.00000 -0.00471 -0.00482 1.16746 X22 -4.31685 0.00000 0.00000 -0.00880 -0.00868 -4.32554 Y22 -5.17705 0.00002 0.00000 0.00852 0.00805 -5.16900 Z22 -1.71170 0.00002 0.00000 -0.00369 -0.00381 -1.71550 X23 -0.37393 0.00000 0.00000 -0.00478 -0.00446 -0.37839 Y23 -7.86480 0.00000 0.00000 0.00382 0.00327 -7.86153 Z23 -4.25407 -0.00001 0.00000 -0.01396 -0.01368 -4.26774 X24 0.21258 0.00000 0.00000 -0.00722 -0.00705 0.20553 Y24 -8.30252 -0.00001 0.00000 -0.00239 -0.00268 -8.30521 Z24 -0.98661 -0.00001 0.00000 -0.01426 -0.01392 -1.00052 X25 2.62177 -0.00001 0.00000 -0.00599 -0.00569 2.61608 Y25 -8.97780 0.00001 0.00000 0.00067 0.00028 -8.97752 Z25 -3.23037 -0.00001 0.00000 -0.01394 -0.01344 -3.24381 X26 1.84951 -0.00001 0.00000 -0.00286 -0.00254 1.84698 Y26 -4.18064 0.00001 0.00000 0.00841 0.00775 -4.17289 Z26 -6.57888 -0.00001 0.00000 -0.00611 -0.00600 -6.58488 X27 4.77630 0.00000 0.00000 -0.00484 -0.00453 4.77177 Y27 -5.43120 0.00000 0.00000 0.00231 0.00180 -5.42939 Z27 -5.54195 -0.00001 0.00000 -0.00812 -0.00778 -5.54973 X28 4.00300 0.00000 0.00000 -0.00035 -0.00015 4.00285 Y28 -2.24671 0.00000 0.00000 0.00186 0.00139 -2.24533 Z28 -4.87036 -0.00001 0.00000 -0.00171 -0.00164 -4.87200 X29 -9.34717 0.00002 0.00000 0.01157 0.01122 -9.33595 Y29 3.94513 -0.00002 0.00000 0.00773 0.00745 3.95258 Z29 2.68124 0.00000 0.00000 0.02143 0.02038 2.70162 X30 -10.83959 0.00003 0.00000 0.00911 0.00879 -10.83080 Y30 1.11409 0.00000 0.00000 0.00928 0.00904 1.12313 Z30 3.69082 0.00000 0.00000 0.02211 0.02120 3.71202 X31 -9.64374 0.00002 0.00000 0.00058 0.00040 -9.64333 Y31 1.37307 0.00003 0.00000 0.01135 0.01091 1.38397 Z31 0.56074 0.00009 0.00000 0.01927 0.01841 0.57915 X32 -6.36176 0.00002 0.00000 0.02073 0.02021 -6.34155 Y32 3.48092 -0.00003 0.00000 -0.00228 -0.00219 3.47873 Z32 6.51917 -0.00001 0.00000 0.01135 0.01049 6.52966 X33 -4.38730 -0.00007 0.00000 0.01587 0.01541 -4.37189 Y33 0.75875 0.00003 0.00000 -0.00559 -0.00543 0.75332 Z33 6.67325 -0.00002 0.00000 0.00278 0.00222 6.67547 X34 -7.68483 0.00001 0.00000 0.01787 0.01739 -7.66744 Y34 0.52261 -0.00001 0.00000 -0.00091 -0.00079 0.52181 Z34 7.37686 0.00001 0.00000 0.01164 0.01094 7.38779 X35 -0.87829 0.00021 0.00000 0.00674 0.00645 -0.87184 Y35 -0.59338 0.00019 0.00000 -0.00205 -0.00198 -0.59536 Z35 4.16915 -0.00019 0.00000 -0.00343 -0.00372 4.16543 X36 3.78149 0.00124 0.00000 0.00971 0.00951 3.79100 Y36 3.75161 0.00041 0.00000 0.00738 0.00724 3.75885 Z36 -0.38868 0.00052 0.00000 -0.01425 -0.01464 -0.40332 X37 2.10508 -0.00076 0.00000 -0.00144 -0.00153 2.10355 Y37 2.31762 -0.00088 0.00000 -0.00778 -0.00807 2.30954 Z37 -1.76257 -0.00069 0.00000 0.00455 0.00419 -1.75838 X38 -1.09727 -0.00007 0.00000 0.00024 0.00007 -1.09719 Y38 -0.73748 -0.00001 0.00000 -0.00166 -0.00178 -0.73926 Z38 1.68595 -0.00012 0.00000 -0.00327 -0.00356 1.68238 X39 0.82133 -0.00024 0.00000 -0.00029 -0.00051 0.82082 Y39 1.20135 -0.00023 0.00000 -0.00333 -0.00340 1.19795 Z39 1.63187 0.00027 0.00000 -0.00583 -0.00617 1.62569 X40 2.66307 -0.00010 0.00000 -0.00963 -0.00963 2.65344 Y40 0.44436 -0.00044 0.00000 -0.01572 -0.01604 0.42832 Z40 -2.35105 -0.00006 0.00000 0.01750 0.01730 -2.33375 X41 3.30152 -0.00011 0.00000 0.01673 0.01646 3.31798 Y41 5.71928 0.00098 0.00000 0.01633 0.01620 5.73547 Z41 -0.06274 0.00029 0.00000 -0.03161 -0.03217 -0.09490 X42 6.11047 0.00016 0.00000 0.00235 0.00213 6.11260 Y42 2.91347 0.00019 0.00000 0.00748 0.00749 2.92096 Z42 0.74208 0.00024 0.00000 -0.00274 -0.00296 0.73912 X43 7.53385 -0.00028 0.00000 -0.00591 -0.00625 7.52760 Y43 4.67148 -0.00030 0.00000 0.00746 0.00761 4.67908 Z43 2.13448 -0.00019 0.00000 0.00318 0.00291 2.13738 X44 7.00848 -0.00004 0.00000 0.00440 0.00425 7.01273 Y44 0.42234 0.00000 0.00000 0.00730 0.00731 0.42965 Z44 0.51460 -0.00004 0.00000 0.00365 0.00366 0.51826 X45 9.78737 0.00005 0.00000 -0.01260 -0.01298 9.77439 Y45 3.96753 -0.00009 0.00000 0.00727 0.00756 3.97509 Z45 3.26812 0.00001 0.00000 0.01489 0.01477 3.28290 X46 6.85268 -0.00005 0.00000 -0.00769 -0.00809 6.84459 Y46 6.59613 -0.00014 0.00000 0.00730 0.00744 6.60357 Z46 2.31802 -0.00004 0.00000 -0.00157 -0.00203 2.31599 X47 9.25228 0.00028 0.00000 -0.00169 -0.00187 9.25041 Y47 -0.27291 0.00030 0.00000 0.00769 0.00786 -0.26505 Z47 1.66055 0.00027 0.00000 0.01460 0.01478 1.67533 X48 5.94552 0.00032 0.00000 0.01190 0.01184 5.95736 Y48 -0.98981 0.00041 0.00000 0.00858 0.00849 -0.98132 Z48 -0.52301 0.00026 0.00000 -0.00243 -0.00236 -0.52537 X49 10.64669 -0.00029 0.00000 -0.01029 -0.01059 10.63610 Y49 1.49349 -0.00023 0.00000 0.00767 0.00798 1.50146 Z49 3.03519 -0.00026 0.00000 0.02020 0.02031 3.05550 X50 10.87050 -0.00027 0.00000 -0.01925 -0.01972 10.85079 Y50 5.33922 -0.00035 0.00000 0.00699 0.00740 5.34662 Z50 4.33624 -0.00027 0.00000 0.01922 0.01906 4.35529 X51 9.92435 0.00001 0.00000 0.00069 0.00057 9.92492 Y51 -2.19984 0.00022 0.00000 0.00848 0.00865 -2.19119 Z51 1.48773 0.00007 0.00000 0.01858 0.01893 1.50666 X52 12.40525 -0.00008 0.00000 -0.01450 -0.01483 12.39042 Y52 0.93566 -0.00003 0.00000 0.00825 0.00867 0.94433 Z52 3.92529 -0.00006 0.00000 0.02812 0.02836 3.95365 X53 -0.03027 -0.00004 0.00000 0.00130 0.00125 -0.02902 Y53 3.41587 0.00008 0.00000 -0.00818 -0.00864 3.40723 Z53 -3.16414 0.00000 0.00000 -0.00213 -0.00268 -3.16682 X54 -0.82325 0.00007 0.00000 0.00890 0.00899 -0.81426 Y54 2.24312 -0.00002 0.00000 -0.00615 -0.00680 2.23632 Z54 -5.39244 0.00009 0.00000 -0.00568 -0.00618 -5.39862 X55 -1.34131 0.00006 0.00000 -0.00372 -0.00387 -1.34519 Y55 5.53777 -0.00004 0.00000 -0.01118 -0.01161 5.52616 Z55 -2.29542 0.00000 0.00000 -0.00325 -0.00402 -2.29945 X56 -2.86821 -0.00004 0.00000 0.01033 0.01046 -2.85775 Y56 3.18668 0.00003 0.00000 -0.00821 -0.00902 3.17766 Z56 -6.74104 -0.00002 0.00000 -0.00946 -0.01013 -6.75117 X57 0.15333 -0.00001 0.00000 0.01399 0.01416 0.16749 Y57 0.56680 0.00008 0.00000 -0.00227 -0.00295 0.56385 Z57 -6.05098 -0.00004 0.00000 -0.00716 -0.00748 -6.05847 X58 -3.38541 -0.00004 0.00000 -0.00243 -0.00254 -3.38795 Y58 6.47426 -0.00001 0.00000 -0.01308 -0.01367 6.46059 Z58 -3.64024 -0.00006 0.00000 -0.00711 -0.00805 -3.64830 X59 -0.81330 -0.00001 0.00000 -0.00953 -0.00979 -0.82309 Y59 6.41615 -0.00002 0.00000 -0.01379 -0.01407 6.40208 Z59 -0.52210 -0.00001 0.00000 -0.00009 -0.00090 -0.52301 X60 -4.15547 0.00002 0.00000 0.00417 0.00420 -4.15127 Y60 5.30360 -0.00002 0.00000 -0.01201 -0.01278 5.29081 Z60 -5.86704 -0.00001 0.00000 -0.00990 -0.01079 -5.87784 X61 -3.46518 0.00001 0.00000 0.01624 0.01648 -3.44870 Y61 2.25871 0.00000 0.00000 -0.00725 -0.00820 2.25051 Z61 -8.46654 0.00001 0.00000 -0.01204 -0.01267 -8.47921 X62 -4.40099 -0.00001 0.00000 -0.00722 -0.00741 -4.40839 Y62 8.10705 -0.00002 0.00000 -0.01607 -0.01663 8.09042 Z62 -2.93500 -0.00003 0.00000 -0.00738 -0.00849 -2.94349 X63 -5.76219 -0.00003 0.00000 0.00459 0.00465 -5.75754 Y63 6.03268 -0.00001 0.00000 -0.01440 -0.01531 6.01737 Z63 -6.90701 -0.00003 0.00000 -0.01234 -0.01336 -6.92037 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.032168 0.001800 NO RMS Displacement 0.009340 0.001200 NO Predicted change in Energy=-1.961853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194202 2.306169 -0.716924 2 8 0 1.956706 2.493691 0.467703 3 6 0 -0.159230 1.779242 -0.226248 4 8 0 -0.003580 1.671162 1.166517 5 6 0 -1.925723 -0.030180 -0.239161 6 8 0 -2.549344 -1.013657 -1.032059 7 6 0 -2.958849 1.098961 -0.215306 8 8 0 -3.527764 0.987580 -1.508859 9 6 0 -2.403431 2.485190 0.040397 10 8 0 -1.149250 2.723232 -0.580817 11 6 0 0.518706 3.981947 1.741958 12 6 0 1.717475 2.034737 2.800758 13 6 0 1.048001 2.564709 1.552378 14 6 0 -3.594263 -0.399690 -1.803093 15 6 0 -4.925185 -0.986692 -1.351290 16 6 0 -3.336090 -0.593398 -3.282552 17 1 0 1.701985 1.580544 -1.349863 18 1 0 1.050578 3.245117 -1.256066 19 1 0 -1.750822 -0.427024 0.759417 20 1 0 -3.718257 0.890849 0.549741 21 1 0 -3.087753 3.233839 -0.357373 22 1 0 -2.312765 2.631175 1.120964 23 1 0 -0.227396 3.993890 2.539164 24 1 0 0.055399 4.349207 0.826384 25 1 0 1.341195 4.643899 2.019210 26 1 0 0.994505 1.982230 3.616451 27 1 0 2.525068 2.706246 3.096040 28 1 0 2.138044 1.043196 2.629489 29 1 0 -4.924173 -2.067787 -1.504504 30 1 0 -5.743870 -0.550279 -1.927294 31 1 0 -5.091808 -0.789861 -0.290291 32 1 0 -3.370191 -1.656931 -3.527759 33 1 0 -2.350086 -0.196905 -3.520072 34 1 0 -4.100418 -0.076179 -3.866697 35 8 0 -0.491214 0.454229 -2.169263 36 6 0 2.041086 -1.969111 0.057301 37 6 0 1.146569 -1.265998 0.835270 38 6 0 -0.594272 0.439944 -0.851799 39 8 0 0.435807 -0.569127 -0.903361 40 1 0 1.427022 -0.288877 1.202666 41 1 0 1.803888 -3.005472 -0.173064 42 6 0 3.254987 -1.467178 -0.530825 43 6 0 4.007432 -2.334001 -1.340877 44 6 0 3.713585 -0.152510 -0.331050 45 6 0 5.182765 -1.903258 -1.934925 46 1 0 3.659639 -3.349171 -1.499500 47 6 0 4.884088 0.273669 -0.931468 48 1 0 3.151617 0.546604 0.277078 49 6 0 5.621220 -0.598468 -1.732083 50 1 0 5.755357 -2.580354 -2.556963 51 1 0 5.227304 1.289996 -0.777976 52 1 0 6.538848 -0.258074 -2.197619 53 6 0 0.036523 -1.913008 1.553331 54 6 0 -0.372413 -1.380736 2.778425 55 6 0 -0.649552 -3.011464 1.028209 56 6 0 -1.436916 -1.942494 3.471989 57 1 0 0.138726 -0.513310 3.180192 58 6 0 -1.713751 -3.569438 1.720064 59 1 0 -0.378941 -3.406367 0.055740 60 6 0 -2.111098 -3.037502 2.943784 61 1 0 -1.744689 -1.519381 4.421181 62 1 0 -2.246002 -4.413068 1.296331 63 1 0 -2.948090 -3.471273 3.478542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1717283 0.1129351 0.1020804 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 3819.1560663414 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 = 3819.0919600458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001949 0.000103 -0.000709 Ang= 0.24 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= 45000387. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3869. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3858 2179. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3869. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2963 1292. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15627262 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002947 0.000005594 -0.000009241 2 8 0.000001486 0.000004728 -0.000015356 3 6 -0.000004779 0.000011001 0.000002102 4 8 0.000010551 -0.000013670 -0.000022182 5 6 0.000014064 -0.000003374 -0.000021187 6 8 -0.000003470 0.000019565 0.000001492 7 6 -0.000000791 -0.000004422 0.000001550 8 8 -0.000005783 -0.000004124 0.000005377 9 6 -0.000001716 -0.000011899 0.000001911 10 8 0.000005238 -0.000011882 -0.000005719 11 6 -0.000009160 -0.000001015 0.000004665 12 6 -0.000024454 0.000000454 0.000016057 13 6 0.000004273 0.000004823 -0.000005432 14 6 0.000011142 0.000000225 0.000006593 15 6 -0.000018918 0.000006308 0.000015262 16 6 -0.000007099 0.000004082 0.000022812 17 1 0.000001752 0.000014289 -0.000008600 18 1 0.000003855 -0.000003406 -0.000003441 19 1 -0.000010089 0.000005393 -0.000009289 20 1 -0.000020100 0.000000968 -0.000011069 21 1 0.000001317 0.000002787 -0.000000186 22 1 -0.000002426 -0.000002665 -0.000007478 23 1 0.000006499 0.000003528 0.000010503 24 1 0.000004184 0.000008322 -0.000013651 25 1 -0.000004865 -0.000004132 0.000000059 26 1 -0.000007860 -0.000001638 -0.000001541 27 1 0.000004984 -0.000012713 -0.000004790 28 1 -0.000013423 -0.000000291 0.000002453 29 1 -0.000002342 0.000016832 0.000014204 30 1 -0.000010025 0.000000591 0.000014552 31 1 -0.000006638 -0.000007984 -0.000019406 32 1 0.000002722 0.000021690 0.000014745 33 1 0.000037152 -0.000014848 0.000005488 34 1 -0.000006466 -0.000003404 0.000011707 35 8 -0.000139010 -0.000115984 0.000128316 36 6 -0.000657359 -0.000252683 -0.000242690 37 6 0.000421501 0.000458130 0.000382882 38 6 0.000062176 0.000033808 0.000082851 39 8 0.000172734 0.000156881 -0.000233703 40 1 0.000071173 0.000249989 0.000012732 41 1 0.000036584 -0.000546344 -0.000136308 42 6 0.000030502 -0.000094717 -0.000025083 43 6 0.000018930 0.000055445 -0.000019473 44 6 -0.000054758 0.000171088 0.000016681 45 6 0.000065503 -0.000130864 0.000034467 46 1 0.000038297 -0.000129131 -0.000008132 47 6 0.000013573 -0.000026284 0.000036746 48 1 -0.000074065 -0.000032389 -0.000035873 49 6 -0.000028195 0.000162440 0.000014942 50 1 0.000025575 -0.000019442 0.000016648 51 1 -0.000032592 0.000112288 0.000013182 52 1 0.000018159 0.000020324 0.000035212 53 6 0.000026893 -0.000084511 -0.000042187 54 6 0.000011987 0.000002021 0.000007418 55 6 -0.000002664 0.000026791 0.000035048 56 6 0.000017608 -0.000038580 -0.000018770 57 1 0.000017961 -0.000027774 0.000008545 58 6 -0.000010629 -0.000024359 -0.000026508 59 1 -0.000006285 -0.000015200 -0.000050640 60 6 0.000007433 0.000032417 0.000030943 61 1 0.000016554 0.000002445 0.000013997 62 1 -0.000010062 0.000015209 -0.000010896 63 1 -0.000003390 0.000009274 -0.000013309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657359 RMS 0.000098168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13228 -0.00007 0.00031 0.00037 0.00044 Eigenvalues --- 0.00064 0.00072 0.00096 0.00102 0.00126 Eigenvalues --- 0.00150 0.00171 0.00183 0.00198 0.00245 Eigenvalues --- 0.00272 0.00297 0.00401 0.00446 0.00462 Eigenvalues --- 0.00631 0.00769 0.00807 0.00842 0.00876 Eigenvalues --- 0.01113 0.01179 0.01457 0.01478 0.01510 Eigenvalues --- 0.01574 0.01702 0.01870 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03160 0.03201 Eigenvalues --- 0.03304 0.03413 0.03551 0.03815 0.04210 Eigenvalues --- 0.04507 0.04691 0.05055 0.05071 0.05146 Eigenvalues --- 0.05253 0.05288 0.05343 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06476 0.06528 0.06743 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08104 Eigenvalues --- 0.08697 0.08717 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10334 0.10352 0.10396 Eigenvalues --- 0.10538 0.10625 0.10765 0.11199 0.11556 Eigenvalues --- 0.11809 0.12055 0.12306 0.12972 0.13135 Eigenvalues --- 0.13210 0.13869 0.14574 0.14744 0.15661 Eigenvalues --- 0.16309 0.17732 0.17898 0.18374 0.18456 Eigenvalues --- 0.18625 0.19764 0.20024 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21909 0.22299 0.22521 Eigenvalues --- 0.23355 0.23801 0.24575 0.24908 0.25590 Eigenvalues --- 0.26104 0.26959 0.30146 0.30393 0.32701 Eigenvalues --- 0.34368 0.35587 0.37627 0.37768 0.40862 Eigenvalues --- 0.41536 0.42899 0.44289 0.44813 0.46085 Eigenvalues --- 0.48617 0.49838 0.53035 0.55212 0.56902 Eigenvalues --- 0.57005 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64538 0.66802 0.68338 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78661 0.79289 0.79399 0.81025 0.81131 Eigenvalues --- 0.83073 0.83594 0.83910 0.84944 0.85354 Eigenvalues --- 0.85716 0.85882 0.86902 0.87742 0.88655 Eigenvalues --- 0.89722 0.90105 0.91528 0.93547 0.95165 Eigenvalues --- 0.98581 1.02069 1.02730 1.02906 1.10565 Eigenvalues --- 1.11102 1.13609 1.14148 1.25965 1.30381 Eigenvalues --- 1.30581 1.30830 1.33597 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69392 -0.31401 -0.31126 -0.24388 0.22335 X37 X35 Z38 Y37 Z36 1 0.21853 0.21522 -0.20203 0.19357 -0.12750 RFO step: Lambda0=3.711733457D-07 Lambda=-1.29650331D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.209 TrRot= 0.000320 0.000035 -0.000828 -0.678314 -0.000240 0.678334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33309 0.00000 0.00000 0.00098 0.00108 2.33418 Y1 -4.22554 0.00001 0.00000 -0.00049 -0.00017 -4.22571 Z1 1.62097 -0.00001 0.00000 -0.02340 -0.02315 1.59782 X2 3.75203 0.00000 0.00000 -0.00590 -0.00537 3.74666 Y2 -4.70916 0.00000 0.00000 0.00583 0.00584 -4.70331 Z2 -0.60748 -0.00002 0.00000 -0.02906 -0.02848 -0.63597 X3 -0.25062 0.00000 0.00000 -0.00157 -0.00131 -0.25192 Y3 -3.33194 0.00001 0.00000 0.00331 0.00344 -3.32850 Z3 0.66253 0.00000 0.00000 -0.01336 -0.01373 0.64881 X4 0.00837 0.00001 0.00000 -0.01044 -0.00968 -0.00131 Y4 -3.30150 -0.00001 0.00000 0.00686 0.00659 -3.29491 Z4 -1.98083 -0.00002 0.00000 -0.01414 -0.01447 -1.99530 X5 -3.64052 0.00001 0.00000 0.00266 0.00289 -3.63763 Y5 0.03231 0.00000 0.00000 0.01005 0.01009 0.04241 Z5 0.50069 -0.00002 0.00000 0.00888 0.00737 0.50806 X6 -4.82920 0.00000 0.00000 0.01110 0.01102 -4.81817 Y6 1.97035 0.00002 0.00000 0.00747 0.00770 1.97805 Z6 1.88597 0.00000 0.00000 0.02004 0.01801 1.90397 X7 -5.56016 0.00000 0.00000 0.00006 0.00030 -5.55986 Y7 -2.12780 0.00000 0.00000 0.01216 0.01219 -2.11562 Z7 0.62496 0.00000 0.00000 0.01139 0.00984 0.63480 X8 -6.60862 -0.00001 0.00000 0.01218 0.01196 -6.59666 Y8 -1.76852 0.00000 0.00000 0.00606 0.00643 -1.76209 Z8 3.06364 0.00001 0.00000 0.01745 0.01565 3.07929 X9 -4.47630 0.00000 0.00000 -0.00505 -0.00469 -4.48099 Y9 -4.75849 -0.00001 0.00000 0.01142 0.01141 -4.74707 Z9 0.30536 0.00000 0.00000 -0.00073 -0.00168 0.30368 X10 -2.08552 0.00001 0.00000 -0.00135 -0.00121 -2.08673 Y10 -5.09356 -0.00001 0.00000 0.00429 0.00451 -5.08906 Z10 1.47563 -0.00001 0.00000 -0.01035 -0.01081 1.46482 X11 1.04920 -0.00001 0.00000 -0.01634 -0.01535 1.03386 Y11 -7.71685 0.00000 0.00000 0.00579 0.00543 -7.71143 Z11 -2.78484 0.00000 0.00000 -0.01690 -0.01637 -2.80122 X12 3.23316 -0.00002 0.00000 -0.02282 -0.02147 3.21170 Y12 -4.14800 0.00000 0.00000 0.00223 0.00156 -4.14644 Z12 -5.05836 0.00002 0.00000 -0.02701 -0.02661 -5.08497 X13 2.01234 0.00000 0.00000 -0.01393 -0.01302 1.99932 Y13 -5.00633 0.00000 0.00000 0.00540 0.00508 -5.00125 Z13 -2.62079 -0.00001 0.00000 -0.02179 -0.02149 -2.64229 X14 -6.76787 0.00001 0.00000 0.01873 0.01838 -6.74950 Y14 0.88248 0.00000 0.00000 0.00489 0.00532 0.88780 Z14 3.44361 0.00001 0.00000 0.02808 0.02586 3.46947 X15 -9.30991 -0.00002 0.00000 0.01479 0.01459 -9.29532 Y15 1.89491 0.00001 0.00000 0.01199 0.01224 1.90715 Z15 2.55026 0.00002 0.00000 0.04732 0.04446 2.59472 X16 -6.25180 -0.00001 0.00000 0.03539 0.03451 -6.21728 Y16 1.44341 0.00000 0.00000 -0.00631 -0.00545 1.43796 Z16 6.20176 0.00002 0.00000 0.02742 0.02521 6.22697 X17 3.28588 0.00000 0.00000 0.00462 0.00449 3.29037 Y17 -2.76291 0.00001 0.00000 -0.00388 -0.00337 -2.76629 Z17 2.70935 -0.00001 0.00000 -0.02223 -0.02202 2.68733 X18 2.10142 0.00000 0.00000 0.00377 0.00369 2.10512 Y18 -5.93086 0.00000 0.00000 -0.00376 -0.00327 -5.93414 Z18 2.76036 0.00000 0.00000 -0.02767 -0.02721 2.73316 X19 -3.34452 -0.00001 0.00000 -0.00455 -0.00398 -3.34849 Y19 0.65793 0.00001 0.00000 0.01583 0.01559 0.67352 Z19 -1.43671 -0.00001 0.00000 0.00948 0.00793 -1.42878 X20 -7.01856 -0.00002 0.00000 -0.00647 -0.00596 -7.02452 Y20 -1.85389 0.00000 0.00000 0.01834 0.01811 -1.83578 Z20 -0.82496 -0.00001 0.00000 0.01908 0.01721 -0.80775 X21 -5.73833 0.00000 0.00000 -0.00405 -0.00383 -5.74216 Y21 -6.13794 0.00000 0.00000 0.01082 0.01093 -6.12702 Z21 1.16746 0.00000 0.00000 -0.00023 -0.00121 1.16625 X22 -4.32554 0.00000 0.00000 -0.01309 -0.01235 -4.33789 Y22 -5.16900 0.00000 0.00000 0.01730 0.01700 -5.15200 Z22 -1.71550 -0.00001 0.00000 -0.00250 -0.00337 -1.71887 X23 -0.37839 0.00001 0.00000 -0.02226 -0.02099 -0.39938 Y23 -7.86153 0.00000 0.00000 0.00644 0.00582 -7.85571 Z23 -4.26774 0.00001 0.00000 -0.01117 -0.01088 -4.27863 X24 0.20553 0.00000 0.00000 -0.00999 -0.00932 0.19621 Y24 -8.30521 0.00001 0.00000 0.00675 0.00663 -8.29857 Z24 -1.00052 -0.00001 0.00000 -0.01372 -0.01326 -1.01378 X25 2.61608 0.00000 0.00000 -0.01911 -0.01801 2.59807 Y25 -8.97752 0.00000 0.00000 0.00454 0.00413 -8.97339 Z25 -3.24381 0.00000 0.00000 -0.02276 -0.02175 -3.26556 X26 1.84698 -0.00001 0.00000 -0.02862 -0.02698 1.81999 Y26 -4.17289 0.00000 0.00000 0.00246 0.00154 -4.17136 Z26 -6.58488 0.00000 0.00000 -0.02169 -0.02155 -6.60643 X27 4.77177 0.00000 0.00000 -0.02639 -0.02492 4.74685 Y27 -5.42939 -0.00001 0.00000 -0.00012 -0.00084 -5.43023 Z27 -5.54973 0.00000 0.00000 -0.03191 -0.03103 -5.58076 X28 4.00285 -0.00001 0.00000 -0.01962 -0.01833 3.98451 Y28 -2.24533 0.00000 0.00000 0.00123 0.00060 -2.24472 Z28 -4.87200 0.00000 0.00000 -0.03131 -0.03105 -4.90305 X29 -9.33595 0.00000 0.00000 0.01860 0.01832 -9.31762 Y29 3.95258 0.00002 0.00000 0.01148 0.01175 3.96433 Z29 2.70162 0.00001 0.00000 0.05528 0.05211 2.75373 X30 -10.83080 -0.00001 0.00000 0.02091 0.02051 -10.81029 Y30 1.12313 0.00000 0.00000 0.00988 0.01027 1.13340 Z30 3.71202 0.00001 0.00000 0.05395 0.05093 3.76295 X31 -9.64333 -0.00001 0.00000 0.00189 0.00207 -9.64126 Y31 1.38397 -0.00001 0.00000 0.01955 0.01949 1.40346 Z31 0.57915 -0.00002 0.00000 0.04754 0.04469 0.62384 X32 -6.34155 0.00000 0.00000 0.04272 0.04174 -6.29980 Y32 3.47873 0.00002 0.00000 -0.00723 -0.00632 3.47241 Z32 6.52966 0.00001 0.00000 0.03531 0.03278 6.56243 X33 -4.37189 0.00004 0.00000 0.03587 0.03492 -4.33697 Y33 0.75332 -0.00001 0.00000 -0.01341 -0.01244 0.74088 Z33 6.67547 0.00001 0.00000 0.01498 0.01322 6.68869 X34 -7.66744 -0.00001 0.00000 0.03907 0.03799 -7.62945 Y34 0.52181 0.00000 0.00000 -0.00666 -0.00565 0.51616 Z34 7.38779 0.00001 0.00000 0.03162 0.02929 7.41708 X35 -0.87184 -0.00014 0.00000 0.01447 0.01402 -0.85782 Y35 -0.59536 -0.00012 0.00000 -0.00631 -0.00566 -0.60102 Z35 4.16543 0.00013 0.00000 -0.00441 -0.00531 4.16012 X36 3.79100 -0.00066 0.00000 -0.01232 -0.01200 3.77900 Y36 3.75885 -0.00025 0.00000 -0.00470 -0.00465 3.75420 Z36 -0.40332 -0.00024 0.00000 0.00770 0.00701 -0.39631 X37 2.10355 0.00042 0.00000 0.01067 0.01128 2.11483 Y37 2.30954 0.00046 0.00000 -0.00063 -0.00082 2.30872 Z37 -1.75838 0.00038 0.00000 -0.01660 -0.01738 -1.77576 X38 -1.09719 0.00006 0.00000 0.00581 0.00583 -1.09137 Y38 -0.73926 0.00003 0.00000 0.00179 0.00205 -0.73720 Z38 1.68238 0.00008 0.00000 -0.00344 -0.00436 1.67803 X39 0.82082 0.00017 0.00000 0.01130 0.01129 0.83211 Y39 1.19795 0.00016 0.00000 -0.00156 -0.00127 1.19668 Z39 1.62569 -0.00023 0.00000 -0.00606 -0.00692 1.61878 X40 2.65344 0.00007 0.00000 0.02809 0.02884 2.68228 Y40 0.42832 0.00025 0.00000 0.00690 0.00664 0.43495 Z40 -2.33375 0.00001 0.00000 -0.02029 -0.02068 -2.35443 X41 3.31798 0.00004 0.00000 -0.02785 -0.02763 3.29035 Y41 5.73547 -0.00055 0.00000 -0.01356 -0.01347 5.72200 Z41 -0.09490 -0.00014 0.00000 0.01972 0.01864 -0.07626 X42 6.11260 0.00003 0.00000 -0.01253 -0.01241 6.10019 Y42 2.92096 -0.00009 0.00000 0.00212 0.00238 2.92334 Z42 0.73912 -0.00003 0.00000 0.01561 0.01548 0.75460 X43 7.52760 0.00002 0.00000 -0.03185 -0.03203 7.49557 Y43 4.67908 0.00006 0.00000 0.00137 0.00188 4.68096 Z43 2.13738 -0.00002 0.00000 0.03630 0.03617 2.17355 X44 7.01273 -0.00005 0.00000 0.00181 0.00203 7.01476 Y44 0.42965 0.00017 0.00000 0.00849 0.00874 0.43840 Z44 0.51826 0.00002 0.00000 0.00684 0.00726 0.52552 X45 9.77439 0.00007 0.00000 -0.03698 -0.03736 9.73703 Y45 3.97509 -0.00013 0.00000 0.00665 0.00737 3.98247 Z45 3.28290 0.00003 0.00000 0.05006 0.05046 3.33335 X46 6.84459 0.00004 0.00000 -0.04353 -0.04377 6.80082 Y46 6.60357 -0.00013 0.00000 -0.00365 -0.00313 6.60044 Z46 2.31599 -0.00001 0.00000 0.04313 0.04258 2.35856 X47 9.25041 0.00001 0.00000 -0.00274 -0.00274 9.24767 Y47 -0.26505 -0.00003 0.00000 0.01392 0.01439 -0.25067 Z47 1.67533 0.00004 0.00000 0.01942 0.02036 1.69569 X48 5.95736 -0.00007 0.00000 0.01495 0.01538 5.97275 Y48 -0.98132 -0.00003 0.00000 0.00845 0.00852 -0.97281 Z48 -0.52537 -0.00004 0.00000 -0.00806 -0.00762 -0.53299 X49 10.63610 -0.00003 0.00000 -0.02242 -0.02271 10.61339 Y49 1.50146 0.00016 0.00000 0.01279 0.01350 1.51496 Z49 3.05550 0.00001 0.00000 0.04149 0.04242 3.09792 X50 10.85079 0.00003 0.00000 -0.05279 -0.05340 10.79738 Y50 5.34662 -0.00002 0.00000 0.00576 0.00667 5.35329 Z50 4.35529 0.00002 0.00000 0.06776 0.06815 4.42344 X51 9.92492 -0.00003 0.00000 0.00883 0.00891 9.93383 Y51 -2.19119 0.00011 0.00000 0.01863 0.01909 -2.17210 Z51 1.50666 0.00001 0.00000 0.01283 0.01418 1.52084 X52 12.39042 0.00002 0.00000 -0.02708 -0.02753 12.36289 Y52 0.94433 0.00002 0.00000 0.01628 0.01715 0.96149 Z52 3.95365 0.00004 0.00000 0.05284 0.05419 4.00784 X53 -0.02902 0.00003 0.00000 0.00961 0.01046 -0.01856 Y53 3.40723 -0.00008 0.00000 -0.01209 -0.01253 3.39469 Z53 -3.16682 -0.00004 0.00000 -0.02167 -0.02301 -3.18983 X54 -0.81426 0.00001 0.00000 0.01551 0.01681 -0.79746 Y54 2.23632 0.00000 0.00000 -0.02375 -0.02454 2.21178 Z54 -5.39862 0.00001 0.00000 -0.01757 -0.01888 -5.41751 X55 -1.34519 0.00000 0.00000 0.00369 0.00434 -1.34085 Y55 5.52616 0.00003 0.00000 -0.01044 -0.01079 5.51537 Z55 -2.29945 0.00004 0.00000 -0.03364 -0.03555 -2.33500 X56 -2.85775 0.00002 0.00000 0.01732 0.01885 -2.83890 Y56 3.17766 -0.00004 0.00000 -0.03313 -0.03417 3.14349 Z56 -6.75117 -0.00002 0.00000 -0.02645 -0.02828 -6.77945 X57 0.16749 0.00002 0.00000 0.01912 0.02057 0.18806 Y57 0.56385 -0.00003 0.00000 -0.02543 -0.02630 0.53755 Z57 -6.05847 0.00001 0.00000 -0.00730 -0.00818 -6.06665 X58 -3.38795 -0.00001 0.00000 0.00509 0.00598 -3.38197 Y58 6.46059 -0.00002 0.00000 -0.02016 -0.02074 6.43985 Z58 -3.64830 -0.00003 0.00000 -0.04217 -0.04460 -3.69289 X59 -0.82309 -0.00001 0.00000 -0.00142 -0.00112 -0.82421 Y59 6.40208 -0.00002 0.00000 -0.00010 -0.00016 6.40191 Z59 -0.52301 -0.00005 0.00000 -0.03744 -0.03939 -0.56240 X60 -4.15127 0.00001 0.00000 0.01237 0.01370 -4.13757 Y60 5.29081 0.00003 0.00000 -0.03105 -0.03199 5.25882 Z60 -5.87784 0.00003 0.00000 -0.03900 -0.04139 -5.91923 X61 -3.44870 0.00002 0.00000 0.02303 0.02490 -3.42380 Y61 2.25051 0.00000 0.00000 -0.04164 -0.04295 2.20756 Z61 -8.47921 0.00001 0.00000 -0.02374 -0.02555 -8.50476 X62 -4.40839 -0.00001 0.00000 0.00123 0.00196 -4.40643 Y62 8.09042 0.00002 0.00000 -0.01831 -0.01881 8.07161 Z62 -2.94349 -0.00001 0.00000 -0.05211 -0.05498 -2.99847 X63 -5.75754 0.00000 0.00000 0.01435 0.01586 -5.74168 Y63 6.01737 0.00001 0.00000 -0.03741 -0.03853 5.97884 Z63 -6.92037 -0.00001 0.00000 -0.04643 -0.04924 -6.96961 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.068146 0.001800 NO RMS Displacement 0.021797 0.001200 NO Predicted change in Energy=-3.023213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.191303 2.301974 -0.722460 2 8 0 1.948796 2.496884 0.464159 3 6 0 -0.163046 1.774931 -0.234200 4 8 0 -0.013189 1.676463 1.159898 5 6 0 -1.924173 -0.040494 -0.246061 6 8 0 -2.540931 -1.029695 -1.037393 7 6 0 -2.960690 1.085909 -0.233722 8 8 0 -3.521852 0.966541 -1.529943 9 6 0 -2.410595 2.475118 0.017691 10 8 0 -1.154288 2.713831 -0.598970 11 6 0 0.501350 3.993188 1.718572 12 6 0 1.699153 2.058280 2.799768 13 6 0 1.034630 2.575477 1.543588 14 6 0 -3.582235 -0.422178 -1.818582 15 6 0 -4.914692 -1.011038 -1.373638 16 6 0 -3.313588 -0.621390 -3.295575 17 1 0 1.702856 1.573996 -1.349540 18 1 0 1.048009 3.237878 -1.267001 19 1 0 -1.753293 -0.432006 0.755414 20 1 0 -3.723909 0.879588 0.528059 21 1 0 -3.095341 3.219635 -0.387039 22 1 0 -2.325414 2.626796 1.097923 23 1 0 -0.248696 4.010067 2.511939 24 1 0 0.041612 4.351833 0.797865 25 1 0 1.320962 4.659284 1.994365 26 1 0 0.972400 2.011104 3.612398 27 1 0 2.503400 2.734651 3.093026 28 1 0 2.123352 1.066550 2.639233 29 1 0 -4.909668 -2.092785 -1.522279 30 1 0 -5.730421 -0.579390 -1.957410 31 1 0 -5.089436 -0.809996 -0.314706 32 1 0 -3.341754 -1.686138 -3.536349 33 1 0 -2.327785 -0.221725 -3.528588 34 1 0 -4.076355 -0.109938 -3.886849 35 8 0 -0.482489 0.439103 -2.171222 36 6 0 2.037724 -1.962290 0.071044 37 6 0 1.153584 -1.257174 0.855004 38 6 0 -0.591298 0.431011 -0.854498 39 8 0 0.443504 -0.574878 -0.895436 40 1 0 1.441265 -0.280545 1.216325 41 1 0 1.794209 -2.995991 -0.157100 42 6 0 3.251194 -1.466350 -0.524391 43 6 0 3.995580 -2.337517 -1.337461 44 6 0 3.714979 -0.152805 -0.330521 45 6 0 5.167960 -1.911929 -1.941286 46 1 0 3.643468 -3.351796 -1.491538 47 6 0 4.882853 0.268051 -0.940072 48 1 0 3.158241 0.549904 0.279170 49 6 0 5.611723 -0.608141 -1.744385 50 1 0 5.733850 -2.592153 -2.566492 51 1 0 5.230334 1.283606 -0.791249 52 1 0 6.526686 -0.271437 -2.217889 53 6 0 0.043369 -1.894421 1.580294 54 6 0 -0.364677 -1.346606 2.798810 55 6 0 -0.643301 -2.999617 1.069775 56 6 0 -1.427915 -1.899907 3.500883 57 1 0 0.146372 -0.473799 3.188605 58 6 0 -1.706459 -3.548967 1.769939 59 1 0 -0.373653 -3.407551 0.102514 60 6 0 -2.102175 -3.001898 2.987549 61 1 0 -1.734411 -1.465021 4.445123 62 1 0 -2.238773 -4.398276 1.357790 63 1 0 -2.937869 -3.429657 3.529141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711966 0.1128890 0.1025070 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 3819.4871005436 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 = 3819.4229924797 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004110 0.000416 -0.000885 Ang= 0.48 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= 44814675. Iteration 1 A*A^-1 deviation from unit magnitude is 1.22D-14 for 3860. Iteration 1 A*A^-1 deviation from orthogonality is 7.51D-15 for 3860 381. Iteration 1 A^-1*A deviation from unit magnitude is 1.22D-14 for 3860. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 3863 390. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15628792 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006643 -0.000005249 -0.000002187 2 8 -0.000000124 -0.000013188 0.000006212 3 6 0.000008632 -0.000009093 -0.000015864 4 8 -0.000016096 0.000016825 0.000018138 5 6 -0.000001628 0.000008882 0.000002992 6 8 0.000004111 0.000005692 -0.000004529 7 6 0.000001566 -0.000001235 -0.000001434 8 8 0.000011904 0.000001982 -0.000001026 9 6 -0.000005851 -0.000002067 -0.000002727 10 8 0.000013547 0.000008449 0.000008392 11 6 0.000003868 0.000004730 0.000002650 12 6 -0.000000101 0.000004522 0.000004671 13 6 -0.000000363 0.000001740 -0.000001015 14 6 -0.000006681 0.000003914 0.000002111 15 6 0.000001432 0.000004471 -0.000001118 16 6 -0.000001896 0.000002064 -0.000002168 17 1 0.000003128 -0.000003476 0.000009755 18 1 0.000002628 -0.000003402 -0.000001709 19 1 0.000010113 -0.000000829 0.000004082 20 1 0.000002618 0.000005477 -0.000002847 21 1 -0.000001519 0.000002678 -0.000001165 22 1 0.000003957 0.000000098 -0.000009439 23 1 -0.000005368 0.000000436 -0.000005640 24 1 0.000001081 0.000003114 0.000003952 25 1 0.000007963 -0.000001103 -0.000003305 26 1 -0.000012221 0.000001799 -0.000012457 27 1 0.000014019 -0.000009594 -0.000009855 28 1 0.000005841 0.000009169 -0.000009453 29 1 0.000002618 0.000002539 0.000000613 30 1 0.000002262 0.000001114 0.000000879 31 1 0.000002670 0.000000885 -0.000005516 32 1 0.000003314 0.000005560 0.000003091 33 1 0.000006696 -0.000000405 0.000007580 34 1 0.000002199 -0.000000191 -0.000000195 35 8 0.000120381 0.000113208 -0.000077281 36 6 0.000664118 0.000278527 0.000265357 37 6 -0.000453267 -0.000465526 -0.000370282 38 6 -0.000030415 -0.000037884 -0.000098752 39 8 -0.000147580 -0.000127665 0.000196627 40 1 -0.000040370 -0.000277607 -0.000046188 41 1 -0.000057346 0.000517243 0.000147424 42 6 0.000060007 0.000025525 0.000098114 43 6 -0.000152242 -0.000111396 -0.000081681 44 6 -0.000062220 0.000029072 -0.000012425 45 6 0.000064793 -0.000085280 -0.000000619 46 1 -0.000010687 -0.000078998 -0.000020638 47 6 0.000116814 0.000086497 0.000111861 48 1 0.000094475 0.000150199 0.000116737 49 6 -0.000122809 -0.000036839 -0.000082575 50 1 -0.000073043 -0.000119696 -0.000099157 51 1 -0.000014995 0.000099587 0.000038988 52 1 -0.000004297 -0.000006116 -0.000014034 53 6 -0.000019449 0.000032203 -0.000011376 54 6 0.000024459 -0.000003371 0.000026551 55 6 0.000014835 -0.000000266 -0.000005106 56 6 -0.000008427 -0.000007001 -0.000015660 57 1 0.000011907 -0.000018599 0.000004615 58 6 -0.000019061 -0.000008022 -0.000036055 59 1 0.000000762 0.000001389 -0.000017832 60 6 -0.000005278 0.000008490 0.000007218 61 1 0.000001701 -0.000004702 0.000011120 62 1 -0.000012956 0.000006025 -0.000011477 63 1 -0.000010772 -0.000005306 -0.000004943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664118 RMS 0.000099669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13230 0.00007 0.00029 0.00040 0.00044 Eigenvalues --- 0.00068 0.00071 0.00095 0.00100 0.00126 Eigenvalues --- 0.00150 0.00171 0.00183 0.00196 0.00244 Eigenvalues --- 0.00272 0.00297 0.00403 0.00447 0.00472 Eigenvalues --- 0.00631 0.00784 0.00808 0.00843 0.00877 Eigenvalues --- 0.01113 0.01179 0.01457 0.01478 0.01511 Eigenvalues --- 0.01575 0.01704 0.01869 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03160 0.03201 Eigenvalues --- 0.03304 0.03414 0.03551 0.03815 0.04210 Eigenvalues --- 0.04507 0.04691 0.05056 0.05071 0.05146 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08105 Eigenvalues --- 0.08697 0.08718 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10334 0.10352 0.10396 Eigenvalues --- 0.10538 0.10625 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12055 0.12309 0.12974 0.13145 Eigenvalues --- 0.13210 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16310 0.17732 0.17900 0.18379 0.18459 Eigenvalues --- 0.18628 0.19765 0.20025 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23355 0.23801 0.24575 0.24909 0.25590 Eigenvalues --- 0.26104 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34372 0.35587 0.37627 0.37768 0.40863 Eigenvalues --- 0.41536 0.42898 0.44288 0.44817 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56903 Eigenvalues --- 0.57006 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64537 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78662 0.79289 0.79399 0.81025 0.81131 Eigenvalues --- 0.83074 0.83595 0.83908 0.84945 0.85354 Eigenvalues --- 0.85711 0.85880 0.86902 0.87742 0.88654 Eigenvalues --- 0.89722 0.90106 0.91529 0.93547 0.95164 Eigenvalues --- 0.98581 1.02069 1.02730 1.02906 1.10565 Eigenvalues --- 1.11101 1.13610 1.14150 1.25967 1.30381 Eigenvalues --- 1.30583 1.30831 1.33599 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69376 -0.31413 -0.31090 -0.24430 0.22313 X37 X35 Z38 Y37 Z36 1 0.21876 0.21563 -0.20208 0.19359 -0.12709 RFO step: Lambda0=2.222153322D-07 Lambda=-2.22404402D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 TrRot= 0.000086 -0.000171 -0.000648 -0.447228 -0.000197 0.447301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33418 0.00001 0.00000 -0.00430 -0.00418 2.33000 Y1 -4.22571 -0.00001 0.00000 -0.00718 -0.00705 -4.23275 Z1 1.59782 0.00000 0.00000 -0.02265 -0.02252 1.57530 X2 3.74666 0.00000 0.00000 -0.00605 -0.00551 3.74115 Y2 -4.70331 -0.00001 0.00000 0.00504 0.00509 -4.69823 Z2 -0.63597 0.00001 0.00000 -0.02630 -0.02588 -0.66185 X3 -0.25192 0.00001 0.00000 -0.00396 -0.00374 -0.25567 Y3 -3.32850 -0.00001 0.00000 0.00151 0.00138 -3.32712 Z3 0.64881 -0.00002 0.00000 -0.01605 -0.01646 0.63234 X4 -0.00131 -0.00002 0.00000 -0.00806 -0.00737 -0.00868 Y4 -3.29491 0.00002 0.00000 0.00859 0.00824 -3.28666 Z4 -1.99530 0.00002 0.00000 -0.01655 -0.01692 -2.01222 X5 -3.63763 0.00000 0.00000 0.00153 0.00152 -3.63612 Y5 0.04241 0.00001 0.00000 0.01029 0.00989 0.05230 Z5 0.50806 0.00000 0.00000 0.00865 0.00735 0.51541 X6 -4.81817 0.00000 0.00000 0.01158 0.01118 -4.80699 Y6 1.97805 0.00001 0.00000 0.00710 0.00674 1.98479 Z6 1.90397 0.00000 0.00000 0.02160 0.01993 1.92390 X7 -5.55986 0.00000 0.00000 -0.00257 -0.00245 -5.56230 Y7 -2.11562 0.00000 0.00000 0.01440 0.01388 -2.10174 Z7 0.63480 0.00000 0.00000 0.00722 0.00576 0.64057 X8 -6.59666 0.00001 0.00000 0.00948 0.00915 -6.58751 Y8 -1.76209 0.00000 0.00000 0.00542 0.00503 -1.75706 Z8 3.07929 0.00000 0.00000 0.01366 0.01199 3.09129 X9 -4.48099 -0.00001 0.00000 -0.00879 -0.00841 -4.48940 Y9 -4.74707 0.00000 0.00000 0.01411 0.01363 -4.73344 Z9 0.30368 0.00000 0.00000 -0.01024 -0.01129 0.29239 X10 -2.08673 0.00001 0.00000 -0.00637 -0.00617 -2.09290 Y10 -5.08906 0.00001 0.00000 0.00302 0.00282 -5.08623 Z10 1.46482 0.00001 0.00000 -0.01837 -0.01896 1.44586 X11 1.03386 0.00000 0.00000 -0.01082 -0.00967 1.02419 Y11 -7.71143 0.00000 0.00000 0.01052 0.01018 -7.70125 Z11 -2.80122 0.00000 0.00000 -0.02914 -0.02895 -2.83016 X12 3.21170 0.00000 0.00000 -0.01181 -0.01052 3.20118 Y12 -4.14644 0.00000 0.00000 0.01364 0.01326 -4.13318 Z12 -5.08497 0.00000 0.00000 -0.02428 -0.02400 -5.10898 X13 1.99932 0.00000 0.00000 -0.00922 -0.00829 1.99102 Y13 -5.00125 0.00000 0.00000 0.00965 0.00940 -4.99186 Z13 -2.64229 0.00000 0.00000 -0.02421 -0.02408 -2.66636 X14 -6.74950 -0.00001 0.00000 0.01785 0.01725 -6.73224 Y14 0.88780 0.00000 0.00000 0.00405 0.00368 0.89148 Z14 3.46947 0.00000 0.00000 0.02734 0.02542 3.49488 X15 -9.29532 0.00000 0.00000 0.01567 0.01515 -9.28017 Y15 1.90715 0.00000 0.00000 0.01453 0.01390 1.92105 Z15 2.59472 0.00000 0.00000 0.04593 0.04347 2.63819 X16 -6.21728 0.00000 0.00000 0.03374 0.03261 -6.18467 Y16 1.43796 0.00000 0.00000 -0.01059 -0.01068 1.42728 Z16 6.22697 0.00000 0.00000 0.02738 0.02552 6.25249 X17 3.29037 0.00000 0.00000 -0.00211 -0.00230 3.28807 Y17 -2.76629 0.00000 0.00000 -0.01539 -0.01509 -2.78138 Z17 2.68733 0.00001 0.00000 -0.01369 -0.01351 2.67382 X18 2.10512 0.00000 0.00000 -0.00607 -0.00602 2.09909 Y18 -5.93414 0.00000 0.00000 -0.01403 -0.01382 -5.94796 Z18 2.73316 0.00000 0.00000 -0.03321 -0.03297 2.70018 X19 -3.34849 0.00001 0.00000 -0.00448 -0.00419 -3.35268 Y19 0.67352 0.00000 0.00000 0.01815 0.01761 0.69113 Z19 -1.42878 0.00000 0.00000 0.01034 0.00904 -1.41975 X20 -7.02452 0.00000 0.00000 -0.00846 -0.00810 -7.03262 Y20 -1.83578 0.00001 0.00000 0.02415 0.02340 -1.81238 Z20 -0.80775 0.00000 0.00000 0.01507 0.01332 -0.79442 X21 -5.74216 0.00000 0.00000 -0.00921 -0.00888 -5.75103 Y21 -6.12702 0.00000 0.00000 0.01161 0.01111 -6.11591 Z21 1.16625 0.00000 0.00000 -0.01480 -0.01595 1.15030 X22 -4.33789 0.00000 0.00000 -0.01470 -0.01393 -4.35182 Y22 -5.15200 0.00000 0.00000 0.02539 0.02475 -5.12725 Z22 -1.71887 -0.00001 0.00000 -0.01301 -0.01400 -1.73287 X23 -0.39938 -0.00001 0.00000 -0.01342 -0.01200 -0.41138 Y23 -7.85571 0.00000 0.00000 0.01522 0.01465 -7.84106 Z23 -4.27863 -0.00001 0.00000 -0.02712 -0.02717 -4.30580 X24 0.19621 0.00000 0.00000 -0.00848 -0.00760 0.18861 Y24 -8.29857 0.00000 0.00000 0.00649 0.00625 -8.29232 Z24 -1.01378 0.00000 0.00000 -0.02934 -0.02925 -1.04303 X25 2.59807 0.00001 0.00000 -0.01229 -0.01096 2.58711 Y25 -8.97339 0.00000 0.00000 0.01085 0.01059 -8.96280 Z25 -3.26556 0.00000 0.00000 -0.03502 -0.03444 -3.30000 X26 1.81999 -0.00001 0.00000 -0.01405 -0.01248 1.80751 Y26 -4.17136 0.00000 0.00000 0.01865 0.01805 -4.15331 Z26 -6.60643 -0.00001 0.00000 -0.02246 -0.02243 -6.62886 X27 4.74685 0.00001 0.00000 -0.01467 -0.01319 4.73365 Y27 -5.43023 -0.00001 0.00000 0.01221 0.01191 -5.41832 Z27 -5.58076 -0.00001 0.00000 -0.02957 -0.02891 -5.60967 X28 3.98451 0.00001 0.00000 -0.00809 -0.00696 3.97755 Y28 -2.24472 0.00001 0.00000 0.01192 0.01162 -2.23310 Z28 -4.90305 -0.00001 0.00000 -0.02155 -0.02130 -4.92435 X29 -9.31762 0.00000 0.00000 0.02172 0.02101 -9.29661 Y29 3.96433 0.00000 0.00000 0.01380 0.01319 3.97752 Z29 2.75373 0.00000 0.00000 0.05631 0.05367 2.80740 X30 -10.81029 0.00000 0.00000 0.01989 0.01922 -10.79107 Y30 1.13340 0.00000 0.00000 0.01254 0.01190 1.14530 Z30 3.76295 0.00000 0.00000 0.05013 0.04746 3.81041 X31 -9.64126 0.00000 0.00000 0.00426 0.00412 -9.63714 Y31 1.40346 0.00000 0.00000 0.02516 0.02434 1.42781 Z31 0.62384 -0.00001 0.00000 0.04516 0.04267 0.66652 X32 -6.29980 0.00000 0.00000 0.04189 0.04055 -6.25925 Y32 3.47241 0.00001 0.00000 -0.01188 -0.01195 3.46046 Z32 6.56243 0.00000 0.00000 0.03742 0.03536 6.59779 X33 -4.33697 0.00001 0.00000 0.03380 0.03264 -4.30433 Y33 0.74088 0.00000 0.00000 -0.01872 -0.01864 0.72224 Z33 6.68869 0.00001 0.00000 0.01480 0.01333 6.70202 X34 -7.62945 0.00000 0.00000 0.03676 0.03548 -7.59397 Y34 0.51616 0.00000 0.00000 -0.01169 -0.01178 0.50438 Z34 7.41708 0.00000 0.00000 0.03017 0.02813 7.44521 X35 -0.85782 0.00012 0.00000 0.01531 0.01470 -0.84312 Y35 -0.60102 0.00011 0.00000 -0.00896 -0.00884 -0.60986 Z35 4.16012 -0.00008 0.00000 -0.00521 -0.00596 4.15417 X36 3.77900 0.00066 0.00000 0.00367 0.00355 3.78256 Y36 3.75420 0.00028 0.00000 0.00927 0.00934 3.76354 Z36 -0.39631 0.00027 0.00000 -0.00616 -0.00646 -0.40277 X37 2.11483 -0.00045 0.00000 0.00370 0.00393 2.11876 Y37 2.30872 -0.00047 0.00000 -0.00440 -0.00457 2.30415 Z37 -1.77576 -0.00037 0.00000 0.00001 -0.00045 -1.77622 X38 -1.09137 -0.00003 0.00000 0.00438 0.00422 -1.08714 Y38 -0.73720 -0.00004 0.00000 0.00022 0.00011 -0.73709 Z38 1.67803 -0.00010 0.00000 -0.00486 -0.00564 1.67239 X39 0.83211 -0.00015 0.00000 0.00623 0.00594 0.83805 Y39 1.19668 -0.00013 0.00000 -0.00264 -0.00262 1.19406 Z39 1.61878 0.00020 0.00000 -0.00661 -0.00721 1.61156 X40 2.68228 -0.00004 0.00000 0.00537 0.00584 2.68812 Y40 0.43495 -0.00028 0.00000 -0.00881 -0.00899 0.42596 Z40 -2.35443 -0.00005 0.00000 0.01208 0.01187 -2.34256 X41 3.29035 -0.00006 0.00000 0.00503 0.00471 3.29507 Y41 5.72200 0.00052 0.00000 0.01473 0.01479 5.73679 Z41 -0.07626 0.00015 0.00000 -0.01813 -0.01868 -0.09494 X42 6.10019 0.00006 0.00000 -0.00550 -0.00576 6.09443 Y42 2.92334 0.00003 0.00000 0.00956 0.00990 2.93324 Z42 0.75460 0.00010 0.00000 0.01087 0.01105 0.76566 X43 7.49557 -0.00015 0.00000 -0.01513 -0.01578 7.47979 Y43 4.68096 -0.00011 0.00000 0.01048 0.01104 4.69200 Z43 2.17355 -0.00008 0.00000 0.01917 0.01945 2.19300 X44 7.01476 -0.00006 0.00000 -0.00573 -0.00577 7.00898 Y44 0.43840 0.00003 0.00000 0.00754 0.00793 0.44632 Z44 0.52552 -0.00001 0.00000 0.02162 0.02218 0.54769 X45 9.73703 0.00006 0.00000 -0.02404 -0.02485 9.71219 Y45 3.98247 -0.00009 0.00000 0.01016 0.01099 3.99345 Z45 3.33335 0.00000 0.00000 0.03623 0.03696 3.37032 X46 6.80082 -0.00001 0.00000 -0.01577 -0.01659 6.78422 Y46 6.60044 -0.00008 0.00000 0.01132 0.01185 6.61229 Z46 2.35856 -0.00002 0.00000 0.01208 0.01208 2.37064 X47 9.24767 0.00012 0.00000 -0.01497 -0.01517 9.23250 Y47 -0.25067 0.00009 0.00000 0.00724 0.00789 -0.24278 Z47 1.69569 0.00011 0.00000 0.03884 0.03986 1.73555 X48 5.97275 0.00009 0.00000 0.00161 0.00186 5.97461 Y48 -0.97281 0.00015 0.00000 0.00737 0.00759 -0.96522 Z48 -0.53299 0.00012 0.00000 0.01509 0.01558 -0.51740 X49 10.61339 -0.00012 0.00000 -0.02387 -0.02445 10.58894 Y49 1.51496 -0.00004 0.00000 0.00880 0.00967 1.52463 Z49 3.09792 -0.00008 0.00000 0.04578 0.04688 3.14480 X50 10.79738 -0.00007 0.00000 -0.03087 -0.03197 10.76541 Y50 5.35329 -0.00012 0.00000 0.01116 0.01216 5.36545 Z50 4.42344 -0.00010 0.00000 0.04171 0.04252 4.46596 X51 9.93383 -0.00001 0.00000 -0.01509 -0.01513 9.91870 Y51 -2.17210 0.00010 0.00000 0.00610 0.00679 -2.16531 Z51 1.52084 0.00004 0.00000 0.04687 0.04817 1.56901 X52 12.36289 0.00000 0.00000 -0.03027 -0.03098 12.33192 Y52 0.96149 -0.00001 0.00000 0.00908 0.01016 0.97165 Z52 4.00784 -0.00001 0.00000 0.05833 0.05979 4.06763 X53 -0.01856 -0.00002 0.00000 0.00647 0.00688 -0.01169 Y53 3.39469 0.00003 0.00000 -0.01375 -0.01420 3.38050 Z53 -3.18983 -0.00001 0.00000 -0.01249 -0.01343 -3.20326 X54 -0.79746 0.00002 0.00000 0.00565 0.00654 -0.79092 Y54 2.21178 0.00000 0.00000 -0.03648 -0.03717 2.17461 Z54 -5.41751 0.00003 0.00000 0.00018 -0.00079 -5.41830 X55 -1.34085 0.00001 0.00000 0.00779 0.00790 -1.33295 Y55 5.51537 0.00000 0.00000 -0.00332 -0.00380 5.51158 Z55 -2.33500 -0.00001 0.00000 -0.03581 -0.03716 -2.37216 X56 -2.83890 -0.00001 0.00000 0.00514 0.00621 -2.83269 Y56 3.14349 -0.00001 0.00000 -0.05126 -0.05222 3.09127 Z56 -6.77945 -0.00002 0.00000 -0.00871 -0.01012 -6.78957 X57 0.18806 0.00001 0.00000 0.00415 0.00528 0.19333 Y57 0.53755 -0.00002 0.00000 -0.04404 -0.04472 0.49283 Z57 -6.06665 0.00000 0.00000 0.01819 0.01753 -6.04912 X58 -3.38197 -0.00002 0.00000 0.00726 0.00754 -3.37443 Y58 6.43985 -0.00001 0.00000 -0.01756 -0.01830 6.42154 Z58 -3.69289 -0.00004 0.00000 -0.04496 -0.04676 -3.73965 X59 -0.82421 0.00000 0.00000 0.00939 0.00912 -0.81509 Y59 6.40191 0.00000 0.00000 0.01762 0.01733 6.41925 Z59 -0.56240 -0.00002 0.00000 -0.04706 -0.04840 -0.61079 X60 -4.13757 -0.00001 0.00000 0.00530 0.00606 -4.13151 Y60 5.25882 0.00001 0.00000 -0.04209 -0.04307 5.21575 Z60 -5.91923 0.00001 0.00000 -0.03089 -0.03272 -5.95195 X61 -3.42380 0.00000 0.00000 0.00433 0.00577 -3.41803 Y61 2.20756 0.00000 0.00000 -0.07044 -0.07158 2.13597 Z61 -8.50476 0.00001 0.00000 0.00227 0.00083 -8.50393 X62 -4.40643 -0.00001 0.00000 0.00825 0.00829 -4.39814 Y62 8.07161 0.00001 0.00000 -0.00916 -0.00992 8.06169 Z62 -2.99847 -0.00001 0.00000 -0.06297 -0.06508 -3.06355 X63 -5.74168 -0.00001 0.00000 0.00425 0.00515 -5.73653 Y63 5.97884 -0.00001 0.00000 -0.05385 -0.05504 5.92379 Z63 -6.96961 0.00000 0.00000 -0.03714 -0.03931 -7.00892 Item Value Threshold Converged? Maximum Force 0.000664 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.071583 0.001800 NO RMS Displacement 0.021803 0.001200 NO Predicted change in Energy=-1.171809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184315 2.299729 -0.735041 2 8 0 1.938900 2.503408 0.451936 3 6 0 -0.169173 1.770472 -0.246373 4 8 0 -0.023090 1.684414 1.149060 5 6 0 -1.922942 -0.053297 -0.253311 6 8 0 -2.530946 -1.050831 -1.041011 7 6 0 -2.964373 1.068341 -0.254491 8 8 0 -3.517200 0.937909 -1.553269 9 6 0 -2.421253 2.461327 -0.008851 10 8 0 -1.163475 2.701824 -0.621918 11 6 0 0.483580 4.007235 1.688710 12 6 0 1.684145 2.086171 2.790778 13 6 0 1.021413 2.589558 1.527963 14 6 0 -3.569417 -0.452987 -1.833443 15 6 0 -4.902183 -1.045156 -1.393727 16 6 0 -3.289980 -0.660383 -3.307450 17 1 0 1.699553 1.570544 -1.357665 18 1 0 1.038519 3.232368 -1.284603 19 1 0 -1.755585 -0.437165 0.751712 20 1 0 -3.731192 0.863767 0.504187 21 1 0 -3.107496 3.200698 -0.420460 22 1 0 -2.340936 2.619373 1.070911 23 1 0 -0.268941 4.028791 2.479646 24 1 0 0.025431 4.356407 0.763565 25 1 0 1.300423 4.678111 1.961139 26 1 0 0.955246 2.043787 3.601830 27 1 0 2.484816 2.768414 3.080274 28 1 0 2.112952 1.094755 2.640671 29 1 0 -4.891150 -2.127797 -1.535569 30 1 0 -5.715982 -0.620991 -1.985653 31 1 0 -5.084811 -0.838302 -0.337184 32 1 0 -3.310942 -1.726838 -3.541471 33 1 0 -2.304825 -0.256956 -3.536795 34 1 0 -4.051625 -0.156889 -3.906984 35 8 0 -0.472615 0.417965 -2.174099 36 6 0 2.044459 -1.961332 0.098791 37 6 0 1.157340 -1.242182 0.870584 38 6 0 -0.588911 0.419593 -0.857876 39 8 0 0.449388 -0.582634 -0.885005 40 1 0 1.442878 -0.258145 1.214909 41 1 0 1.804658 -3.001331 -0.111751 42 6 0 3.252575 -1.468981 -0.509553 43 6 0 3.995099 -2.347840 -1.316031 44 6 0 3.712640 -0.150831 -0.335610 45 6 0 5.162440 -1.925710 -1.932026 46 1 0 3.645416 -3.365306 -1.455334 47 6 0 4.875321 0.266484 -0.957368 48 1 0 3.157245 0.557365 0.268726 49 6 0 5.602730 -0.617706 -1.754354 50 1 0 5.727236 -2.612035 -2.551591 51 1 0 5.219961 1.285325 -0.823830 52 1 0 6.514056 -0.284023 -2.237022 53 6 0 0.049148 -1.869259 1.608392 54 6 0 -0.362667 -1.296343 2.813944 55 6 0 -0.633145 -2.987971 1.121576 56 6 0 -1.425868 -1.836700 3.525893 57 1 0 0.144713 -0.413461 3.185180 58 6 0 -1.696278 -3.524693 1.831698 59 1 0 -0.360034 -3.417521 0.164779 60 6 0 -2.096390 -2.951528 3.035683 61 1 0 -1.735424 -1.381485 4.459411 62 1 0 -2.225213 -4.384834 1.437796 63 1 0 -2.932407 -3.369141 3.584574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1708348 0.1128357 0.1028978 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 3820.0242112814 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 = 3819.9600676876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.56D-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= 0.999983 0.005696 0.000626 -0.001217 Ang= 0.67 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= 45209772. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3880. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 3875 2068. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3880. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3106 2950. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629281 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000586 0.000002015 0.000002260 2 8 -0.000016201 0.000002976 0.000008861 3 6 -0.000021510 0.000007650 0.000016324 4 8 0.000007898 -0.000037691 0.000015452 5 6 0.000003035 -0.000012536 -0.000009925 6 8 -0.000036941 -0.000000771 0.000036150 7 6 0.000000334 0.000002310 0.000000000 8 8 -0.000014678 0.000019717 -0.000002929 9 6 0.000004504 -0.000004441 0.000001528 10 8 -0.000008510 0.000011130 -0.000011249 11 6 -0.000001982 0.000002924 0.000014818 12 6 -0.000004026 -0.000006268 0.000014918 13 6 0.000005179 -0.000003550 0.000010005 14 6 0.000001232 -0.000014570 -0.000009136 15 6 0.000004724 -0.000016342 -0.000013456 16 6 -0.000001153 -0.000007207 -0.000031779 17 1 -0.000014369 -0.000013760 -0.000008663 18 1 0.000003320 0.000017590 -0.000007301 19 1 -0.000003190 -0.000005872 -0.000005702 20 1 0.000002234 -0.000006001 0.000012923 21 1 0.000007470 0.000006069 -0.000004759 22 1 -0.000003271 0.000002590 0.000023460 23 1 0.000008087 -0.000000995 0.000008702 24 1 0.000010276 -0.000002777 -0.000016587 25 1 0.000000506 -0.000004996 0.000007053 26 1 0.000011872 -0.000007370 0.000014306 27 1 0.000000580 -0.000003441 0.000009837 28 1 -0.000011519 -0.000003870 0.000008955 29 1 -0.000001454 -0.000011512 -0.000004576 30 1 0.000011592 0.000001579 -0.000012594 31 1 0.000002522 0.000005276 0.000032944 32 1 -0.000002882 -0.000013295 -0.000008576 33 1 -0.000032305 -0.000001357 -0.000015043 34 1 0.000002096 0.000003396 -0.000009693 35 8 -0.000136480 -0.000116047 0.000070874 36 6 -0.000558911 -0.000240721 -0.000212001 37 6 0.000403863 0.000466560 0.000398268 38 6 0.000060701 0.000036818 0.000128689 39 8 0.000143895 0.000134284 -0.000243350 40 1 0.000044166 0.000293712 0.000034740 41 1 0.000091299 -0.000592285 -0.000177590 42 6 0.000119181 -0.000054872 0.000029033 43 6 -0.000009690 -0.000048885 -0.000078520 44 6 -0.000064168 0.000225550 0.000043198 45 6 0.000088291 -0.000181597 -0.000001576 46 1 0.000068474 -0.000210891 -0.000049304 47 6 0.000084383 0.000106568 0.000105232 48 1 0.000043997 0.000100111 0.000027356 49 6 -0.000159069 0.000120689 -0.000063110 50 1 -0.000075281 -0.000162916 -0.000095760 51 1 -0.000056017 0.000235244 0.000039049 52 1 -0.000039923 0.000021634 -0.000004856 53 6 0.000026932 0.000026346 0.000086123 54 6 0.000010454 -0.000034829 -0.000029084 55 6 0.000043517 -0.000066298 0.000002303 56 6 -0.000044305 0.000063495 0.000011395 57 1 -0.000046853 0.000085148 -0.000007425 58 6 -0.000006686 0.000044492 0.000018258 59 1 0.000024397 -0.000005594 0.000061460 60 6 0.000032092 -0.000098810 -0.000074486 61 1 -0.000021282 -0.000003699 -0.000037260 62 1 0.000037322 -0.000050142 -0.000014648 63 1 -0.000017182 0.000000333 -0.000033534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592285 RMS 0.000103791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13231 0.00013 0.00020 0.00039 0.00045 Eigenvalues --- 0.00065 0.00070 0.00095 0.00099 0.00126 Eigenvalues --- 0.00149 0.00171 0.00183 0.00195 0.00244 Eigenvalues --- 0.00272 0.00297 0.00403 0.00447 0.00475 Eigenvalues --- 0.00631 0.00790 0.00809 0.00843 0.00877 Eigenvalues --- 0.01113 0.01179 0.01458 0.01478 0.01511 Eigenvalues --- 0.01575 0.01705 0.01869 0.01921 0.02453 Eigenvalues --- 0.02609 0.02751 0.03072 0.03160 0.03201 Eigenvalues --- 0.03303 0.03414 0.03551 0.03815 0.04211 Eigenvalues --- 0.04507 0.04691 0.05056 0.05071 0.05146 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07507 0.07676 0.07812 0.08106 Eigenvalues --- 0.08697 0.08718 0.09069 0.09453 0.09594 Eigenvalues --- 0.09728 0.09884 0.10334 0.10353 0.10396 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12309 0.12974 0.13145 Eigenvalues --- 0.13210 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16310 0.17731 0.17902 0.18379 0.18459 Eigenvalues --- 0.18628 0.19766 0.20024 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21911 0.22300 0.22521 Eigenvalues --- 0.23356 0.23800 0.24575 0.24908 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34373 0.35587 0.37627 0.37768 0.40865 Eigenvalues --- 0.41537 0.42898 0.44288 0.44823 0.46085 Eigenvalues --- 0.48617 0.49839 0.53036 0.55212 0.56903 Eigenvalues --- 0.57007 0.58079 0.60020 0.61549 0.62997 Eigenvalues --- 0.64537 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78662 0.79288 0.79399 0.81025 0.81131 Eigenvalues --- 0.83075 0.83594 0.83906 0.84945 0.85353 Eigenvalues --- 0.85706 0.85880 0.86903 0.87740 0.88654 Eigenvalues --- 0.89724 0.90107 0.91531 0.93547 0.95164 Eigenvalues --- 0.98581 1.02069 1.02731 1.02906 1.10565 Eigenvalues --- 1.11100 1.13611 1.14152 1.25969 1.30382 Eigenvalues --- 1.30583 1.30830 1.33599 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69384 -0.31403 -0.31097 -0.24441 0.22332 X37 X35 Z38 Y37 Z36 1 0.21869 0.21541 -0.20198 0.19368 -0.12675 RFO step: Lambda0=3.693498059D-07 Lambda=-1.15590191D-05. Linear search not attempted -- option 19 set. TrRot= -0.000119 -0.000035 0.000144 0.465447 0.000052 -0.465476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33000 0.00000 0.00000 -0.00368 -0.00385 2.32615 Y1 -4.23275 0.00000 0.00000 -0.00228 -0.00235 -4.23510 Z1 1.57530 0.00000 0.00000 0.00865 0.00878 1.58408 X2 3.74115 -0.00002 0.00000 -0.00110 -0.00138 3.73977 Y2 -4.69823 0.00000 0.00000 -0.00578 -0.00594 -4.70417 Z2 -0.66185 0.00001 0.00000 0.01111 0.01119 -0.65065 X3 -0.25567 -0.00002 0.00000 -0.00192 -0.00211 -0.25778 Y3 -3.32712 0.00001 0.00000 -0.00187 -0.00188 -3.32900 Z3 0.63234 0.00002 0.00000 0.00431 0.00455 0.63689 X4 -0.00868 0.00001 0.00000 0.00206 0.00175 -0.00693 Y4 -3.28666 -0.00004 0.00000 -0.00306 -0.00314 -3.28981 Z4 -2.01222 0.00002 0.00000 0.00483 0.00505 -2.00717 X5 -3.63612 0.00000 0.00000 -0.00123 -0.00132 -3.63744 Y5 0.05230 -0.00001 0.00000 -0.00115 -0.00107 0.05123 Z5 0.51541 -0.00001 0.00000 -0.00123 -0.00091 0.51450 X6 -4.80699 -0.00004 0.00000 -0.00325 -0.00322 -4.81021 Y6 1.98479 0.00000 0.00000 -0.00166 -0.00152 1.98328 Z6 1.92390 0.00004 0.00000 -0.00212 -0.00180 1.92210 X7 -5.56230 0.00000 0.00000 -0.00163 -0.00178 -5.56409 Y7 -2.10174 0.00000 0.00000 -0.00120 -0.00106 -2.10281 Z7 0.64057 0.00000 0.00000 -0.00438 -0.00393 0.63664 X8 -6.58751 -0.00001 0.00000 -0.00555 -0.00558 -6.59309 Y8 -1.75706 0.00002 0.00000 -0.00173 -0.00151 -1.75857 Z8 3.09129 0.00000 0.00000 -0.00604 -0.00554 3.08574 X9 -4.48940 0.00000 0.00000 -0.00146 -0.00170 -4.49110 Y9 -4.73344 0.00000 0.00000 -0.00123 -0.00113 -4.73458 Z9 0.29239 0.00000 0.00000 -0.00243 -0.00196 0.29043 X10 -2.09290 -0.00001 0.00000 -0.00375 -0.00394 -2.09684 Y10 -5.08623 0.00001 0.00000 -0.00097 -0.00091 -5.08715 Z10 1.44586 -0.00001 0.00000 0.00226 0.00262 1.44848 X11 1.02419 0.00000 0.00000 0.00020 -0.00027 1.02392 Y11 -7.70125 0.00000 0.00000 -0.00396 -0.00409 -7.70534 Z11 -2.83016 0.00001 0.00000 0.00714 0.00742 -2.82275 X12 3.20118 0.00000 0.00000 0.00623 0.00575 3.20693 Y12 -4.13318 -0.00001 0.00000 -0.00558 -0.00583 -4.13901 Z12 -5.10898 0.00001 0.00000 0.01039 0.01049 -5.09849 X13 1.99102 0.00001 0.00000 0.00183 0.00144 1.99247 Y13 -4.99186 0.00000 0.00000 -0.00461 -0.00477 -4.99662 Z13 -2.66636 0.00001 0.00000 0.00846 0.00863 -2.65773 X14 -6.73224 0.00000 0.00000 -0.00575 -0.00567 -6.73792 Y14 0.89148 -0.00001 0.00000 -0.00201 -0.00177 0.88971 Z14 3.49488 -0.00001 0.00000 -0.00543 -0.00499 3.48989 X15 -9.28017 0.00000 0.00000 -0.00435 -0.00429 -9.28446 Y15 1.92105 -0.00002 0.00000 -0.00146 -0.00117 1.91988 Z15 2.63819 -0.00001 0.00000 -0.00846 -0.00793 2.63026 X16 -6.18467 0.00000 0.00000 -0.00974 -0.00952 -6.19419 Y16 1.42728 -0.00001 0.00000 -0.00343 -0.00314 1.42414 Z16 6.25249 -0.00003 0.00000 -0.00453 -0.00413 6.24836 X17 3.28807 -0.00001 0.00000 -0.00421 -0.00429 3.28379 Y17 -2.78138 -0.00001 0.00000 -0.00161 -0.00167 -2.78305 Z17 2.67382 -0.00001 0.00000 0.00812 0.00818 2.68200 X18 2.09909 0.00000 0.00000 -0.00625 -0.00641 2.09269 Y18 -5.94796 0.00002 0.00000 -0.00076 -0.00079 -5.94875 Z18 2.70018 -0.00001 0.00000 0.01037 0.01056 2.71074 X19 -3.35268 0.00000 0.00000 0.00103 0.00087 -3.35182 Y19 0.69113 -0.00001 0.00000 -0.00074 -0.00071 0.69042 Z19 -1.41975 -0.00001 0.00000 -0.00079 -0.00050 -1.42025 X20 -7.03262 0.00000 0.00000 0.00067 0.00046 -7.03216 Y20 -1.81238 -0.00001 0.00000 -0.00090 -0.00075 -1.81313 Z20 -0.79442 0.00001 0.00000 -0.00663 -0.00611 -0.80053 X21 -5.75103 0.00001 0.00000 -0.00323 -0.00347 -5.75450 Y21 -6.11591 0.00001 0.00000 -0.00101 -0.00085 -6.11676 Z21 1.15030 0.00000 0.00000 -0.00466 -0.00411 1.14620 X22 -4.35182 0.00000 0.00000 0.00228 0.00193 -4.34989 Y22 -5.12725 0.00000 0.00000 -0.00146 -0.00141 -5.12866 Z22 -1.73287 0.00002 0.00000 -0.00207 -0.00160 -1.73448 X23 -0.41138 0.00001 0.00000 0.00271 0.00216 -0.40921 Y23 -7.84106 0.00000 0.00000 -0.00322 -0.00335 -7.84441 Z23 -4.30580 0.00001 0.00000 0.00462 0.00497 -4.30083 X24 0.18861 0.00001 0.00000 -0.00324 -0.00364 0.18497 Y24 -8.29232 0.00000 0.00000 -0.00326 -0.00332 -8.29565 Z24 -1.04303 -0.00002 0.00000 0.00575 0.00608 -1.03695 X25 2.58711 0.00000 0.00000 0.00015 -0.00038 2.58674 Y25 -8.96280 0.00000 0.00000 -0.00512 -0.00531 -8.96811 Z25 -3.30000 0.00001 0.00000 0.01004 0.01028 -3.28973 X26 1.80751 0.00001 0.00000 0.00910 0.00855 1.81606 Y26 -4.15331 -0.00001 0.00000 -0.00621 -0.00645 -4.15976 Z26 -6.62886 0.00001 0.00000 0.00781 0.00796 -6.62090 X27 4.73365 0.00000 0.00000 0.00742 0.00689 4.74054 Y27 -5.41832 0.00000 0.00000 -0.00557 -0.00587 -5.42419 Z27 -5.60967 0.00001 0.00000 0.01393 0.01398 -5.59568 X28 3.97755 -0.00001 0.00000 0.00548 0.00507 3.98262 Y28 -2.23310 0.00000 0.00000 -0.00540 -0.00567 -2.23877 Z28 -4.92435 0.00001 0.00000 0.01124 0.01125 -4.91310 X29 -9.29661 0.00000 0.00000 -0.00454 -0.00441 -9.30102 Y29 3.97752 -0.00001 0.00000 -0.00159 -0.00129 3.97623 Z29 2.80740 0.00000 0.00000 -0.00743 -0.00695 2.80045 X30 -10.79107 0.00001 0.00000 -0.00592 -0.00583 -10.79690 Y30 1.14530 0.00000 0.00000 -0.00204 -0.00167 1.14362 Z30 3.81041 -0.00001 0.00000 -0.01092 -0.01030 3.80011 X31 -9.63714 0.00000 0.00000 -0.00175 -0.00179 -9.63893 Y31 1.42781 0.00001 0.00000 -0.00047 -0.00021 1.42760 Z31 0.66652 0.00003 0.00000 -0.00906 -0.00850 0.65802 X32 -6.25925 0.00000 0.00000 -0.00935 -0.00906 -6.26831 Y32 3.46046 -0.00001 0.00000 -0.00364 -0.00334 3.45711 Z32 6.59779 -0.00001 0.00000 -0.00368 -0.00332 6.59447 X33 -4.30433 -0.00003 0.00000 -0.01085 -0.01063 -4.31496 Y33 0.72224 0.00000 0.00000 -0.00447 -0.00422 0.71802 Z33 6.70202 -0.00002 0.00000 -0.00205 -0.00172 6.70030 X34 -7.59397 0.00000 0.00000 -0.01188 -0.01164 -7.60561 Y34 0.50438 0.00000 0.00000 -0.00346 -0.00310 0.50128 Z34 7.44521 -0.00001 0.00000 -0.00711 -0.00662 7.43859 X35 -0.84312 -0.00014 0.00000 -0.00481 -0.00475 -0.84787 Y35 -0.60986 -0.00012 0.00000 0.00108 0.00116 -0.60870 Z35 4.15417 0.00007 0.00000 0.00164 0.00184 4.15601 X36 3.78256 -0.00056 0.00000 -0.00229 -0.00232 3.78023 Y36 3.76354 -0.00024 0.00000 -0.00510 -0.00525 3.75829 Z36 -0.40277 -0.00021 0.00000 0.00329 0.00317 -0.39961 X37 2.11876 0.00040 0.00000 0.00132 0.00118 2.11995 Y37 2.30415 0.00047 0.00000 0.00076 0.00062 2.30477 Z37 -1.77622 0.00040 0.00000 -0.00179 -0.00180 -1.77802 X38 -1.08714 0.00006 0.00000 -0.00233 -0.00239 -1.08953 Y38 -0.73709 0.00004 0.00000 -0.00109 -0.00106 -0.73815 Z38 1.67239 0.00013 0.00000 0.00167 0.00188 1.67427 X39 0.83805 0.00014 0.00000 -0.00061 -0.00062 0.83744 Y39 1.19406 0.00013 0.00000 -0.00210 -0.00212 1.19195 Z39 1.61156 -0.00024 0.00000 0.00214 0.00222 1.61378 X40 2.68812 0.00004 0.00000 0.00400 0.00378 2.69190 Y40 0.42596 0.00029 0.00000 0.00427 0.00410 0.43007 Z40 -2.34256 0.00003 0.00000 -0.00773 -0.00773 -2.35029 X41 3.29507 0.00009 0.00000 -0.00512 -0.00508 3.28999 Y41 5.73679 -0.00059 0.00000 -0.00879 -0.00893 5.72787 Z41 -0.09494 -0.00018 0.00000 0.00808 0.00793 -0.08701 X42 6.09443 0.00012 0.00000 0.00207 0.00207 6.09650 Y42 2.93324 -0.00005 0.00000 -0.00222 -0.00241 2.93083 Z42 0.76566 0.00003 0.00000 -0.00279 -0.00300 0.76266 X43 7.47979 -0.00001 0.00000 0.00528 0.00539 7.48519 Y43 4.69200 -0.00005 0.00000 -0.00008 -0.00028 4.69173 Z43 2.19300 -0.00008 0.00000 -0.00946 -0.00978 2.18322 X44 7.00898 -0.00006 0.00000 0.00362 0.00354 7.01252 Y44 0.44632 0.00023 0.00000 -0.00033 -0.00056 0.44577 Z44 0.54769 0.00004 0.00000 -0.00341 -0.00361 0.54409 X45 9.71219 0.00009 0.00000 0.00949 0.00965 9.72183 Y45 3.99345 -0.00018 0.00000 0.00353 0.00330 3.99675 Z45 3.37032 0.00000 0.00000 -0.01580 -0.01620 3.35412 X46 6.78422 0.00007 0.00000 0.00450 0.00468 6.78891 Y46 6.61229 -0.00021 0.00000 -0.00112 -0.00130 6.61099 Z46 2.37064 -0.00005 0.00000 -0.00971 -0.01004 2.36060 X47 9.23250 0.00008 0.00000 0.00809 0.00804 9.24054 Y47 -0.24278 0.00011 0.00000 0.00339 0.00313 -0.23965 Z47 1.73555 0.00011 0.00000 -0.00980 -0.01008 1.72546 X48 5.97461 0.00004 0.00000 0.00138 0.00121 5.97582 Y48 -0.96522 0.00010 0.00000 -0.00198 -0.00220 -0.96742 Z48 -0.51740 0.00003 0.00000 0.00140 0.00128 -0.51612 X49 10.58894 -0.00016 0.00000 0.01084 0.01091 10.59985 Y49 1.52463 0.00012 0.00000 0.00512 0.00485 1.52948 Z49 3.14480 -0.00006 0.00000 -0.01580 -0.01619 3.12861 X50 10.76541 -0.00008 0.00000 0.01151 0.01175 10.77717 Y50 5.36545 -0.00016 0.00000 0.00498 0.00474 5.37019 Z50 4.46596 -0.00010 0.00000 -0.02053 -0.02101 4.44494 X51 9.91870 -0.00006 0.00000 0.00949 0.00938 9.92808 Y51 -2.16531 0.00024 0.00000 0.00480 0.00451 -2.16080 Z51 1.56901 0.00004 0.00000 -0.01013 -0.01040 1.55861 X52 12.33192 -0.00004 0.00000 0.01379 0.01389 12.34580 Y52 0.97165 0.00002 0.00000 0.00759 0.00730 0.97895 Z52 4.06763 0.00000 0.00000 -0.02019 -0.02065 4.04698 X53 -0.01169 0.00003 0.00000 -0.00010 -0.00027 -0.01196 Y53 3.38050 0.00003 0.00000 0.00266 0.00255 3.38304 Z53 -3.20326 0.00009 0.00000 0.00265 0.00271 -3.20055 X54 -0.79092 0.00001 0.00000 0.00220 0.00189 -0.78903 Y54 2.17461 -0.00003 0.00000 0.01150 0.01136 2.18597 Z54 -5.41830 -0.00003 0.00000 -0.00309 -0.00296 -5.42126 X55 -1.33295 0.00004 0.00000 -0.00256 -0.00263 -1.33558 Y55 5.51158 -0.00007 0.00000 -0.00257 -0.00263 5.50895 Z55 -2.37216 0.00000 0.00000 0.01137 0.01145 -2.36071 X56 -2.83269 -0.00004 0.00000 0.00266 0.00232 -2.83038 Y56 3.09127 0.00006 0.00000 0.01606 0.01595 3.10722 Z56 -6.78957 0.00001 0.00000 -0.00092 -0.00072 -6.79029 X57 0.19333 -0.00005 0.00000 0.00429 0.00391 0.19724 Y57 0.49283 0.00009 0.00000 0.01556 0.01538 0.50821 Z57 -6.04912 -0.00001 0.00000 -0.01011 -0.00999 -6.05910 X58 -3.37443 -0.00001 0.00000 -0.00190 -0.00201 -3.37644 Y58 6.42154 0.00004 0.00000 0.00200 0.00198 6.42352 Z58 -3.73965 0.00002 0.00000 0.01342 0.01357 -3.72608 X59 -0.81509 0.00002 0.00000 -0.00497 -0.00493 -0.82002 Y59 6.41925 -0.00001 0.00000 -0.01103 -0.01106 6.40819 Z59 -0.61079 0.00006 0.00000 0.01659 0.01662 -0.59417 X60 -4.13151 0.00003 0.00000 0.00095 0.00070 -4.13081 Y60 5.21575 -0.00010 0.00000 0.01153 0.01147 5.22722 Z60 -5.95195 -0.00007 0.00000 0.00707 0.00728 -5.94467 X61 -3.41803 -0.00002 0.00000 0.00460 0.00414 -3.41389 Y61 2.13597 0.00000 0.00000 0.02342 0.02328 2.15925 Z61 -8.50393 -0.00004 0.00000 -0.00579 -0.00554 -8.50946 X62 -4.39814 0.00004 0.00000 -0.00358 -0.00361 -4.40175 Y62 8.06169 -0.00005 0.00000 -0.00203 -0.00201 8.05968 Z62 -3.06355 -0.00001 0.00000 0.01993 0.02009 -3.04347 X63 -5.73653 -0.00002 0.00000 0.00173 0.00146 -5.73507 Y63 5.92379 0.00000 0.00000 0.01543 0.01539 5.93919 Z63 -7.00892 -0.00003 0.00000 0.00830 0.00857 -7.00035 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.023279 0.001800 NO RMS Displacement 0.006943 0.001200 NO Predicted change in Energy=-5.590933D-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 1.181468 2.303652 -0.732868 2 8 0 1.938142 2.505588 0.453026 3 6 0 -0.170636 1.772273 -0.242715 4 8 0 -0.021501 1.682440 1.152073 5 6 0 -1.923688 -0.052291 -0.251422 6 8 0 -2.533125 -1.047168 -1.041413 7 6 0 -2.965508 1.069101 -0.246619 8 8 0 -3.521261 0.942944 -1.544524 9 6 0 -2.422380 2.461455 0.002096 10 8 0 -1.166295 2.704105 -0.613520 11 6 0 0.484133 4.004125 1.697655 12 6 0 1.688927 2.080743 2.791020 13 6 0 1.022947 2.587460 1.531297 14 6 0 -3.573539 -0.446895 -1.829444 15 6 0 -4.905142 -1.041064 -1.389148 16 6 0 -3.297198 -0.648770 -3.304712 17 1 0 1.696138 1.576184 -1.357917 18 1 0 1.033787 3.237242 -1.280268 19 1 0 -1.754385 -0.439543 0.751992 20 1 0 -3.730543 0.861759 0.513082 21 1 0 -3.109948 3.201828 -0.405484 22 1 0 -2.339385 2.616213 1.082104 23 1 0 -0.266506 4.022574 2.490464 24 1 0 0.023490 4.355742 0.774684 25 1 0 1.300990 4.674952 1.970184 26 1 0 0.962113 2.035917 3.603794 27 1 0 2.490289 2.762294 3.080287 28 1 0 2.117406 1.089810 2.636988 29 1 0 -4.894127 -2.123148 -1.535016 30 1 0 -5.720239 -0.614918 -1.977831 31 1 0 -5.085698 -0.838152 -0.331548 32 1 0 -3.317938 -1.714331 -3.542592 33 1 0 -2.312881 -0.243834 -3.534706 34 1 0 -4.060457 -0.143561 -3.900732 35 8 0 -0.476635 0.424258 -2.173224 36 6 0 2.043649 -1.958559 0.089584 37 6 0 1.158931 -1.245242 0.866791 38 6 0 -0.590748 0.422808 -0.856893 39 8 0 0.448603 -0.578585 -0.888178 40 1 0 1.446023 -0.264258 1.217113 41 1 0 1.802319 -2.995866 -0.126552 42 6 0 3.253640 -1.465689 -0.514885 43 6 0 3.997526 -2.343100 -1.321239 44 6 0 3.714438 -0.149021 -0.336750 45 6 0 5.166683 -1.920825 -1.933438 46 1 0 3.647505 -3.359636 -1.463409 47 6 0 4.879066 0.268401 -0.954701 48 1 0 3.158104 0.558112 0.267752 49 6 0 5.607598 -0.614145 -1.751911 50 1 0 5.732286 -2.605931 -2.553140 51 1 0 5.224383 1.286128 -0.817994 52 1 0 6.520149 -0.280150 -2.231883 53 6 0 0.050588 -1.875781 1.600941 54 6 0 -0.359164 -1.311617 2.811384 55 6 0 -0.633247 -2.990065 1.106539 56 6 0 -1.421510 -1.856792 3.521044 57 1 0 0.149508 -0.432161 3.188701 58 6 0 -1.695423 -3.531607 1.814441 59 1 0 -0.362104 -3.411905 0.145667 60 6 0 -2.093175 -2.967558 3.023617 61 1 0 -1.729385 -1.408630 4.458589 62 1 0 -2.225445 -4.388280 1.414818 63 1 0 -2.928300 -3.389100 3.570968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709068 0.1128107 0.1027540 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 3819.5988905114 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 = 3819.5347774118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001594 -0.000325 -0.000098 Ang= -0.19 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= 45093387. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3834. Iteration 1 A*A^-1 deviation from orthogonality is 5.56D-15 for 3863 2062. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3868. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3875 390. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629565 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001928 0.000003581 -0.000005461 2 8 0.000003348 0.000008008 0.000000450 3 6 0.000010487 -0.000006988 -0.000014329 4 8 0.000000839 -0.000006023 0.000024952 5 6 -0.000006243 0.000001633 -0.000001421 6 8 -0.000001162 0.000001925 0.000006006 7 6 0.000002996 -0.000000677 -0.000000480 8 8 0.000013350 0.000003958 -0.000009115 9 6 0.000006033 -0.000012993 -0.000002799 10 8 0.000002146 0.000006269 -0.000000514 11 6 -0.000001147 -0.000003777 0.000006211 12 6 -0.000000926 -0.000007344 0.000001201 13 6 0.000006223 0.000003987 0.000004961 14 6 -0.000000223 -0.000000680 -0.000000040 15 6 -0.000009003 -0.000001368 -0.000004457 16 6 -0.000016208 -0.000001757 -0.000007610 17 1 0.000004457 0.000007554 -0.000007120 18 1 0.000004231 0.000001074 -0.000000346 19 1 0.000003784 -0.000004771 0.000001816 20 1 0.000002923 0.000000357 -0.000000691 21 1 0.000011982 0.000006215 -0.000000616 22 1 0.000001797 -0.000002239 0.000012647 23 1 0.000008278 -0.000000027 0.000011847 24 1 0.000007171 0.000004498 -0.000005205 25 1 0.000000698 -0.000002000 0.000003998 26 1 0.000007982 -0.000002121 0.000011122 27 1 -0.000006173 0.000001631 0.000003181 28 1 0.000003598 -0.000011503 -0.000001756 29 1 -0.000002777 0.000001851 -0.000004315 30 1 0.000003683 0.000001942 -0.000006652 31 1 0.000000693 -0.000003479 -0.000006691 32 1 -0.000002230 0.000011889 -0.000001410 33 1 0.000013059 -0.000005147 0.000004268 34 1 0.000001789 0.000004845 -0.000006840 35 8 0.000041927 0.000045144 -0.000025464 36 6 0.000167921 0.000114409 0.000076505 37 6 -0.000127829 -0.000139580 -0.000138785 38 6 -0.000017803 -0.000025389 -0.000047429 39 8 -0.000050497 -0.000049692 0.000092590 40 1 -0.000016692 -0.000101609 -0.000007865 41 1 -0.000024004 0.000177777 0.000041464 42 6 0.000017782 0.000060833 0.000039276 43 6 -0.000049168 -0.000024269 -0.000023149 44 6 0.000012415 -0.000054269 0.000001198 45 6 -0.000013069 0.000059894 0.000000264 46 1 -0.000024044 0.000049191 0.000000278 47 6 0.000009062 0.000023740 0.000021869 48 1 -0.000004223 -0.000014843 0.000024497 49 6 0.000005793 -0.000081843 -0.000010595 50 1 -0.000006667 0.000007280 -0.000011383 51 1 0.000020042 -0.000068214 0.000003928 52 1 0.000005202 -0.000015647 -0.000003622 53 6 -0.000002639 -0.000002664 -0.000018068 54 6 0.000001449 0.000001027 0.000013844 55 6 -0.000020383 0.000020303 0.000002428 56 6 0.000014985 -0.000022447 -0.000008827 57 1 0.000002753 0.000014420 -0.000031953 58 6 0.000002226 -0.000011408 -0.000006546 59 1 -0.000007236 0.000004047 -0.000011529 60 6 -0.000010874 0.000022933 0.000009868 61 1 0.000005654 -0.000001516 0.000000659 62 1 -0.000013445 0.000015348 0.000005607 63 1 0.000003978 -0.000001281 0.000006147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177777 RMS 0.000033389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13234 0.00006 0.00017 0.00039 0.00044 Eigenvalues --- 0.00068 0.00069 0.00093 0.00105 0.00126 Eigenvalues --- 0.00151 0.00171 0.00183 0.00197 0.00244 Eigenvalues --- 0.00271 0.00297 0.00404 0.00448 0.00476 Eigenvalues --- 0.00631 0.00796 0.00811 0.00844 0.00878 Eigenvalues --- 0.01113 0.01179 0.01458 0.01477 0.01511 Eigenvalues --- 0.01575 0.01705 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03201 Eigenvalues --- 0.03304 0.03414 0.03551 0.03815 0.04212 Eigenvalues --- 0.04507 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07508 0.07676 0.07812 0.08106 Eigenvalues --- 0.08698 0.08718 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10334 0.10353 0.10396 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12309 0.12974 0.13147 Eigenvalues --- 0.13210 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16310 0.17735 0.17907 0.18380 0.18459 Eigenvalues --- 0.18629 0.19766 0.20025 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23356 0.23801 0.24575 0.24909 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34376 0.35587 0.37627 0.37768 0.40864 Eigenvalues --- 0.41536 0.42898 0.44288 0.44821 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56903 Eigenvalues --- 0.57008 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64538 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78662 0.79289 0.79399 0.81025 0.81131 Eigenvalues --- 0.83076 0.83594 0.83907 0.84945 0.85354 Eigenvalues --- 0.85707 0.85880 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90107 0.91530 0.93547 0.95164 Eigenvalues --- 0.98582 1.02069 1.02731 1.02906 1.10564 Eigenvalues --- 1.11100 1.13611 1.14151 1.25972 1.30381 Eigenvalues --- 1.30583 1.30831 1.33600 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69384 -0.31421 -0.31092 -0.24452 0.22325 X37 X35 Z38 Y37 Z36 1 0.21876 0.21529 -0.20193 0.19359 -0.12658 RFO step: Lambda0=7.089788569D-08 Lambda=-9.13616355D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 TrRot= -0.000303 -0.000070 0.000638 -0.864064 0.000230 0.864070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32615 0.00000 0.00000 -0.00097 -0.00100 2.32515 Y1 -4.23510 0.00000 0.00000 -0.00177 -0.00211 -4.23721 Z1 1.58408 -0.00001 0.00000 0.02043 0.01998 1.60406 X2 3.73977 0.00000 0.00000 0.00556 0.00520 3.74497 Y2 -4.70417 0.00001 0.00000 -0.00670 -0.00663 -4.71080 Z2 -0.65065 0.00000 0.00000 0.02554 0.02480 -0.62586 X3 -0.25778 0.00001 0.00000 0.00149 0.00130 -0.25647 Y3 -3.32900 -0.00001 0.00000 -0.00511 -0.00529 -3.33429 Z3 0.63689 -0.00001 0.00000 0.01111 0.01120 0.64809 X4 -0.00693 0.00000 0.00000 0.00953 0.00895 0.00202 Y4 -3.28981 -0.00001 0.00000 -0.00858 -0.00830 -3.29811 Z4 -2.00717 0.00002 0.00000 0.01193 0.01199 -1.99518 X5 -3.63744 -0.00001 0.00000 -0.00197 -0.00220 -3.63963 Y5 0.05123 0.00000 0.00000 -0.01045 -0.01063 0.04060 Z5 0.51450 0.00000 0.00000 -0.00786 -0.00668 0.50782 X6 -4.81021 0.00000 0.00000 -0.00863 -0.00866 -4.81887 Y6 1.98328 0.00000 0.00000 -0.00814 -0.00858 1.97470 Z6 1.92210 0.00001 0.00000 -0.01687 -0.01517 1.90693 X7 -5.56409 0.00000 0.00000 0.00010 -0.00009 -5.56418 Y7 -2.10281 0.00000 0.00000 -0.01214 -0.01235 -2.11516 Z7 0.63664 0.00000 0.00000 -0.00983 -0.00873 0.62791 X8 -6.59309 0.00001 0.00000 -0.00966 -0.00950 -6.60258 Y8 -1.75857 0.00000 0.00000 -0.00689 -0.00754 -1.76611 Z8 3.08574 -0.00001 0.00000 -0.01474 -0.01343 3.07232 X9 -4.49110 0.00001 0.00000 0.00434 0.00411 -4.48699 Y9 -4.73458 -0.00001 0.00000 -0.01173 -0.01188 -4.74646 Z9 0.29043 0.00000 0.00000 0.00051 0.00099 0.29142 X10 -2.09684 0.00000 0.00000 0.00120 0.00115 -2.09570 Y10 -5.08715 0.00001 0.00000 -0.00578 -0.00611 -5.09326 Z10 1.44848 0.00000 0.00000 0.00855 0.00861 1.45710 X11 1.02392 0.00000 0.00000 0.01400 0.01333 1.03725 Y11 -7.70534 0.00000 0.00000 -0.00873 -0.00830 -7.71365 Z11 -2.82275 0.00001 0.00000 0.01902 0.01816 -2.80459 X12 3.20693 0.00000 0.00000 0.01874 0.01771 3.22464 Y12 -4.13901 -0.00001 0.00000 -0.00799 -0.00715 -4.14615 Z12 -5.09849 0.00000 0.00000 0.02322 0.02265 -5.07584 X13 1.99247 0.00001 0.00000 0.01216 0.01149 2.00396 Y13 -4.99662 0.00000 0.00000 -0.00825 -0.00785 -5.00447 Z13 -2.65773 0.00000 0.00000 0.01976 0.01923 -2.63851 X14 -6.73792 0.00000 0.00000 -0.01483 -0.01462 -6.75254 Y14 0.88971 0.00000 0.00000 -0.00589 -0.00661 0.88311 Z14 3.48989 0.00000 0.00000 -0.02319 -0.02139 3.46850 X15 -9.28446 -0.00001 0.00000 -0.01190 -0.01183 -9.29629 Y15 1.91988 0.00000 0.00000 -0.01149 -0.01208 1.90781 Z15 2.63026 0.00000 0.00000 -0.03868 -0.03632 2.59394 X16 -6.19419 -0.00002 0.00000 -0.02817 -0.02755 -6.22174 Y16 1.42414 0.00000 0.00000 0.00296 0.00177 1.42591 Z16 6.24836 -0.00001 0.00000 -0.02245 -0.02063 6.22772 X17 3.28379 0.00000 0.00000 -0.00483 -0.00471 3.27907 Y17 -2.78305 0.00001 0.00000 0.00143 0.00091 -2.78215 Z17 2.68200 -0.00001 0.00000 0.01973 0.01939 2.70139 X18 2.09269 0.00000 0.00000 -0.00314 -0.00299 2.08969 Y18 -5.94875 0.00000 0.00000 0.00092 0.00038 -5.94836 Z18 2.71074 0.00000 0.00000 0.02395 0.02323 2.73397 X19 -3.35182 0.00000 0.00000 0.00402 0.00350 -3.34832 Y19 0.69042 0.00000 0.00000 -0.01525 -0.01509 0.67533 Z19 -1.42025 0.00000 0.00000 -0.00842 -0.00717 -1.42742 X20 -7.03216 0.00000 0.00000 0.00538 0.00497 -7.02719 Y20 -1.81313 0.00000 0.00000 -0.01732 -0.01729 -1.83042 Z20 -0.80053 0.00000 0.00000 -0.01621 -0.01484 -0.81537 X21 -5.75450 0.00001 0.00000 0.00361 0.00351 -5.75099 Y21 -6.11676 0.00001 0.00000 -0.01096 -0.01126 -6.12802 Z21 1.14620 0.00000 0.00000 0.00048 0.00091 1.14710 X22 -4.34989 0.00000 0.00000 0.01090 0.01037 -4.33952 Y22 -5.12866 0.00000 0.00000 -0.01711 -0.01690 -5.14556 Z22 -1.73448 0.00001 0.00000 0.00210 0.00249 -1.73198 X23 -0.40921 0.00001 0.00000 0.01903 0.01814 -0.39108 Y23 -7.84441 0.00000 0.00000 -0.01089 -0.01022 -7.85463 Z23 -4.30083 0.00001 0.00000 0.01446 0.01378 -4.28705 X24 0.18497 0.00001 0.00000 0.00838 0.00798 0.19295 Y24 -8.29565 0.00000 0.00000 -0.00693 -0.00682 -8.30247 Z24 -1.03695 -0.00001 0.00000 0.01694 0.01610 -1.02085 X25 2.58674 0.00000 0.00000 0.01609 0.01536 2.60210 Y25 -8.96811 0.00000 0.00000 -0.00864 -0.00813 -8.97624 Z25 -3.28973 0.00000 0.00000 0.02579 0.02447 -3.26526 X26 1.81606 0.00001 0.00000 0.02194 0.02068 1.83674 Y26 -4.15976 0.00000 0.00000 -0.00589 -0.00479 -4.16455 Z26 -6.62090 0.00001 0.00000 0.02042 0.02006 -6.60084 X27 4.74054 -0.00001 0.00000 0.01895 0.01785 4.75839 Y27 -5.42419 0.00000 0.00000 -0.00866 -0.00773 -5.43192 Z27 -5.59568 0.00000 0.00000 0.02587 0.02484 -5.57084 X28 3.98262 0.00000 0.00000 0.01932 0.01830 4.00092 Y28 -2.23877 -0.00001 0.00000 -0.00851 -0.00770 -2.24647 Z28 -4.91310 0.00000 0.00000 0.02621 0.02586 -4.88724 X29 -9.30102 0.00000 0.00000 -0.01532 -0.01524 -9.31626 Y29 3.97623 0.00000 0.00000 -0.01105 -0.01166 3.96457 Z29 2.80045 0.00000 0.00000 -0.04452 -0.04180 2.75865 X30 -10.79690 0.00000 0.00000 -0.01686 -0.01661 -10.81352 Y30 1.14362 0.00000 0.00000 -0.01021 -0.01100 1.13262 Z30 3.80011 -0.00001 0.00000 -0.04431 -0.04186 3.75825 X31 -9.63893 0.00000 0.00000 -0.00128 -0.00150 -9.64043 Y31 1.42760 0.00000 0.00000 -0.01726 -0.01750 1.41010 Z31 0.65802 -0.00001 0.00000 -0.03914 -0.03682 0.62120 X32 -6.26831 0.00000 0.00000 -0.03301 -0.03236 -6.30067 Y32 3.45711 0.00001 0.00000 0.00385 0.00260 3.45971 Z32 6.59447 0.00000 0.00000 -0.02876 -0.02658 6.56789 X33 -4.31496 0.00001 0.00000 -0.02885 -0.02816 -4.34311 Y33 0.71802 -0.00001 0.00000 0.00749 0.00622 0.72424 Z33 6.70030 0.00000 0.00000 -0.01209 -0.01068 6.68963 X34 -7.60561 0.00000 0.00000 -0.03187 -0.03107 -7.63669 Y34 0.50128 0.00000 0.00000 0.00412 0.00271 0.50399 Z34 7.43859 -0.00001 0.00000 -0.02607 -0.02421 7.41438 X35 -0.84787 0.00004 0.00000 -0.01268 -0.01236 -0.86024 Y35 -0.60870 0.00005 0.00000 0.00219 0.00139 -0.60731 Z35 4.15601 -0.00003 0.00000 0.00365 0.00431 4.16031 X36 3.78023 0.00017 0.00000 0.00665 0.00626 3.78650 Y36 3.75829 0.00011 0.00000 0.00290 0.00293 3.76122 Z36 -0.39961 0.00008 0.00000 -0.00665 -0.00592 -0.40552 X37 2.11995 -0.00013 0.00000 -0.01084 -0.01142 2.10852 Y37 2.30477 -0.00014 0.00000 0.00005 0.00031 2.30508 Z37 -1.77802 -0.00014 0.00000 0.01265 0.01338 -1.76464 X38 -1.08953 -0.00002 0.00000 -0.00477 -0.00482 -1.09435 Y38 -0.73815 -0.00003 0.00000 -0.00385 -0.00422 -0.74237 Z38 1.67427 -0.00005 0.00000 0.00268 0.00335 1.67761 X39 0.83744 -0.00005 0.00000 -0.00936 -0.00943 0.82801 Y39 1.19195 -0.00005 0.00000 -0.00082 -0.00116 1.19078 Z39 1.61378 0.00009 0.00000 0.00514 0.00586 1.61964 X40 2.69190 -0.00002 0.00000 -0.02401 -0.02466 2.66724 Y40 0.43007 -0.00010 0.00000 -0.00512 -0.00476 0.42530 Z40 -2.35029 -0.00001 0.00000 0.01351 0.01382 -2.33647 X41 3.28999 -0.00002 0.00000 0.01901 0.01865 3.30864 Y41 5.72787 0.00018 0.00000 0.01011 0.01008 5.73795 Z41 -0.08701 0.00004 0.00000 -0.01912 -0.01797 -0.10498 X42 6.09650 0.00002 0.00000 0.00772 0.00751 6.10401 Y42 2.93083 0.00006 0.00000 -0.00141 -0.00157 2.92926 Z42 0.76266 0.00004 0.00000 -0.01301 -0.01277 0.74989 X43 7.48519 -0.00005 0.00000 0.03215 0.03213 7.51732 Y43 4.69173 -0.00002 0.00000 0.00585 0.00546 4.69719 Z43 2.18322 -0.00002 0.00000 -0.04489 -0.04455 2.13867 X44 7.01252 0.00001 0.00000 -0.01202 -0.01224 7.00028 Y44 0.44577 -0.00005 0.00000 -0.01199 -0.01211 0.43365 Z44 0.54409 0.00000 0.00000 0.00835 0.00802 0.55210 X45 9.72183 -0.00001 0.00000 0.03836 0.03853 9.76036 Y45 3.99675 0.00006 0.00000 0.00346 0.00288 3.99963 Z45 3.35412 0.00000 0.00000 -0.05809 -0.05821 3.29591 X46 6.78891 -0.00002 0.00000 0.04725 0.04725 6.83615 Y46 6.61099 0.00005 0.00000 0.01374 0.01331 6.62430 Z46 2.36060 0.00000 0.00000 -0.06094 -0.06016 2.30044 X47 9.24054 0.00001 0.00000 -0.00719 -0.00723 9.23331 Y47 -0.23965 0.00002 0.00000 -0.01503 -0.01534 -0.25499 Z47 1.72546 0.00002 0.00000 -0.00260 -0.00338 1.72208 X48 5.97582 0.00000 0.00000 -0.03045 -0.03082 5.94499 Y48 -0.96742 -0.00001 0.00000 -0.01727 -0.01721 -0.98463 Z48 -0.51612 0.00002 0.00000 0.03289 0.03247 -0.48365 X49 10.59985 0.00001 0.00000 0.01849 0.01863 10.61849 Y49 1.52948 -0.00008 0.00000 -0.00697 -0.00752 1.52197 Z49 3.12861 -0.00001 0.00000 -0.03656 -0.03724 3.09137 X50 10.77717 -0.00001 0.00000 0.05897 0.05928 10.83644 Y50 5.37019 0.00001 0.00000 0.00982 0.00905 5.37924 Z50 4.44494 -0.00001 0.00000 -0.08510 -0.08514 4.35981 X51 9.92808 0.00002 0.00000 -0.02332 -0.02338 9.90471 Y51 -2.16080 -0.00007 0.00000 -0.02346 -0.02374 -2.18454 Z51 1.55861 0.00000 0.00000 0.01477 0.01355 1.57216 X52 12.34580 0.00001 0.00000 0.02336 0.02364 12.36945 Y52 0.97895 -0.00002 0.00000 -0.00855 -0.00923 0.96971 Z52 4.04698 0.00000 0.00000 -0.04665 -0.04769 3.99929 X53 -0.01196 0.00000 0.00000 -0.00954 -0.01034 -0.02230 Y53 3.38304 0.00000 0.00000 0.01164 0.01213 3.39517 Z53 -3.20055 -0.00002 0.00000 0.01764 0.01888 -3.18167 X54 -0.78903 0.00000 0.00000 -0.00645 -0.00757 -0.79660 Y54 2.18597 0.00000 0.00000 0.03276 0.03363 2.21960 Z54 -5.42126 0.00001 0.00000 0.00527 0.00641 -5.41485 X55 -1.33558 -0.00002 0.00000 -0.01005 -0.01074 -1.34631 Y55 5.50895 0.00002 0.00000 0.00365 0.00398 5.51293 Z55 -2.36071 0.00000 0.00000 0.03633 0.03813 -2.32258 X56 -2.83038 0.00001 0.00000 -0.00479 -0.00613 -2.83650 Y56 3.10722 -0.00002 0.00000 0.04659 0.04768 3.15490 Z56 -6.79029 -0.00001 0.00000 0.01170 0.01331 -6.77698 X57 0.19724 0.00000 0.00000 -0.00446 -0.00567 0.19157 Y57 0.50821 0.00001 0.00000 0.03982 0.04081 0.54902 Z57 -6.05910 -0.00003 0.00000 -0.01110 -0.01040 -6.06950 X58 -3.37644 0.00000 0.00000 -0.00874 -0.00963 -3.38607 Y58 6.42352 -0.00001 0.00000 0.01684 0.01740 6.44092 Z58 -3.72608 -0.00001 0.00000 0.04320 0.04547 -3.68060 X59 -0.82002 -0.00001 0.00000 -0.01193 -0.01236 -0.83238 Y59 6.40819 0.00000 0.00000 -0.01496 -0.01494 6.39325 Z59 -0.59417 -0.00001 0.00000 0.04634 0.04822 -0.54595 X60 -4.13081 -0.00001 0.00000 -0.00607 -0.00728 -4.13809 Y60 5.22722 0.00002 0.00000 0.03828 0.03922 5.26644 Z60 -5.94467 0.00001 0.00000 0.03088 0.03306 -5.91161 X61 -3.41389 0.00001 0.00000 -0.00256 -0.00415 -3.41804 Y61 2.15925 0.00000 0.00000 0.06385 0.06525 2.22450 Z61 -8.50946 0.00000 0.00000 0.00139 0.00292 -8.50654 X62 -4.40175 -0.00001 0.00000 -0.01012 -0.01092 -4.41267 Y62 8.05968 0.00002 0.00000 0.00965 0.01008 8.06976 Z62 -3.04347 0.00001 0.00000 0.05846 0.06117 -2.98230 X63 -5.73507 0.00000 0.00000 -0.00515 -0.00653 -5.74160 Y63 5.93919 0.00000 0.00000 0.04804 0.04915 5.98833 Z63 -7.00035 0.00001 0.00000 0.03610 0.03864 -6.96171 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.085137 0.001800 NO RMS Displacement 0.021803 0.001200 NO Predicted change in Energy=-4.671800D-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 1.182984 2.311337 -0.720296 2 8 0 1.944515 2.502697 0.464280 3 6 0 -0.167922 1.777931 -0.229319 4 8 0 -0.013223 1.675176 1.163920 5 6 0 -1.924948 -0.042165 -0.245168 6 8 0 -2.539856 -1.029513 -1.040225 7 6 0 -2.964309 1.081211 -0.226377 8 8 0 -3.526655 0.966371 -1.522468 9 6 0 -2.417056 2.470383 0.030913 10 8 0 -1.162980 2.715080 -0.587864 11 6 0 0.498114 3.990732 1.729615 12 6 0 1.704204 2.054288 2.799124 13 6 0 1.034058 2.575004 1.547384 14 6 0 -3.583582 -0.421184 -1.817490 15 6 0 -4.913847 -1.015874 -1.373721 16 6 0 -3.316007 -0.612624 -3.295698 17 1 0 1.694108 1.588125 -1.353226 18 1 0 1.034717 3.249491 -1.259612 19 1 0 -1.751938 -0.437591 0.754350 20 1 0 -3.726015 0.869381 0.535416 21 1 0 -3.104532 3.215414 -0.368125 22 1 0 -2.329337 2.616614 1.111698 23 1 0 -0.249005 4.002776 2.525818 24 1 0 0.033990 4.351529 0.811958 25 1 0 1.317130 4.657867 2.004738 26 1 0 0.979917 2.000610 3.613536 27 1 0 2.506777 2.732236 3.093326 28 1 0 2.131599 1.064897 2.632644 29 1 0 -4.906063 -2.096832 -1.527896 30 1 0 -5.731619 -0.583486 -1.954063 31 1 0 -5.087483 -0.820760 -0.313483 32 1 0 -3.340802 -1.676319 -3.541426 33 1 0 -2.331825 -0.208528 -3.528070 34 1 0 -4.081201 -0.101015 -3.883657 35 8 0 -0.484952 0.446454 -2.169804 36 6 0 2.045108 -1.963611 0.070417 37 6 0 1.152659 -1.255492 0.846032 38 6 0 -0.593556 0.434514 -0.852779 39 8 0 0.442133 -0.569308 -0.897080 40 1 0 1.434286 -0.275967 1.206158 41 1 0 1.808982 -3.002387 -0.150099 42 6 0 3.255631 -1.463775 -0.526612 43 6 0 4.010811 -2.338178 -1.326493 44 6 0 3.707526 -0.143518 -0.345923 45 6 0 5.183191 -1.909990 -1.928438 46 1 0 3.667579 -3.357279 -1.470865 47 6 0 4.874614 0.280281 -0.954823 48 1 0 3.142717 0.561283 0.253900 49 6 0 5.615123 -0.599807 -1.744536 50 1 0 5.758453 -2.593248 -2.541984 51 1 0 5.212576 1.300958 -0.816575 52 1 0 6.530205 -0.261324 -2.216576 53 6 0 0.045088 -1.898339 1.571653 54 6 0 -0.360801 -1.357986 2.794226 55 6 0 -0.641085 -3.001707 1.056664 56 6 0 -1.422100 -1.916404 3.495366 57 1 0 0.150558 -0.487407 3.188644 58 6 0 -1.702404 -3.556126 1.755876 59 1 0 -0.372695 -3.403593 0.086450 60 6 0 -2.096509 -3.016063 2.977130 61 1 0 -1.727041 -1.487203 4.442772 62 1 0 -2.234780 -4.403623 1.340000 63 1 0 -2.931029 -3.447312 3.517814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1712082 0.1128832 0.1023586 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 3819.0232570720 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 = 3818.9591655274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005327 -0.000482 0.000612 Ang= -0.62 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= 45000387. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3868. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 3870 135. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3868. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3871 392. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15628114 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010020 -0.000003765 0.000010183 2 8 -0.000022796 -0.000010782 0.000007187 3 6 -0.000015564 0.000016913 0.000033842 4 8 0.000022289 0.000008214 -0.000043775 5 6 0.000009980 -0.000011940 -0.000007319 6 8 -0.000018453 0.000003413 -0.000001487 7 6 -0.000001101 -0.000001554 -0.000003656 8 8 -0.000022981 -0.000006555 0.000013844 9 6 0.000000478 0.000013770 0.000010849 10 8 -0.000005580 -0.000012570 -0.000000462 11 6 0.000007900 -0.000002627 -0.000000305 12 6 -0.000003467 0.000012079 0.000012277 13 6 -0.000009655 0.000001100 0.000000040 14 6 0.000003474 0.000001985 -0.000007264 15 6 0.000003166 -0.000003684 -0.000000193 16 6 0.000015966 0.000003308 0.000001029 17 1 -0.000017523 -0.000012394 0.000015937 18 1 -0.000001248 0.000004329 0.000000662 19 1 -0.000012366 0.000002291 -0.000009049 20 1 -0.000007498 -0.000006569 0.000000762 21 1 -0.000012067 -0.000012595 0.000006142 22 1 -0.000003191 -0.000001876 -0.000011015 23 1 -0.000002424 -0.000003278 -0.000008809 24 1 -0.000005647 -0.000007928 0.000007256 25 1 -0.000003985 0.000007280 -0.000001114 26 1 -0.000016518 -0.000000995 -0.000016848 27 1 0.000017276 -0.000008363 -0.000008525 28 1 -0.000015118 0.000030872 0.000001195 29 1 -0.000000855 0.000001223 0.000000227 30 1 -0.000001639 -0.000001050 0.000004084 31 1 -0.000004013 -0.000000005 0.000007863 32 1 -0.000001638 0.000009008 0.000000684 33 1 -0.000004954 0.000004810 -0.000011756 34 1 -0.000007449 -0.000003242 0.000010103 35 8 -0.000131018 -0.000122431 0.000090000 36 6 -0.000436683 -0.000206427 -0.000139209 37 6 0.000321750 0.000360718 0.000313583 38 6 0.000059610 0.000073757 0.000123020 39 8 0.000131820 0.000142409 -0.000284071 40 1 0.000049510 0.000277071 0.000020358 41 1 0.000072754 -0.000562498 -0.000118546 42 6 0.000130654 -0.000115249 0.000027884 43 6 -0.000064539 -0.000072742 -0.000099593 44 6 -0.000154038 0.000310328 -0.000003661 45 6 0.000168973 -0.000309754 0.000036055 46 1 0.000073555 -0.000301712 -0.000054162 47 6 0.000194525 0.000127828 0.000160764 48 1 0.000127018 0.000242703 0.000056394 49 6 -0.000247027 0.000170675 -0.000110370 50 1 -0.000121465 -0.000259382 -0.000123780 51 1 -0.000074348 0.000382040 0.000052478 52 1 -0.000022519 0.000014511 0.000011982 53 6 -0.000003174 -0.000073692 -0.000033809 54 6 -0.000012344 0.000017857 -0.000007954 55 6 0.000010092 0.000002534 -0.000000113 56 6 0.000013322 -0.000018898 0.000009440 57 1 0.000020119 -0.000066366 0.000068421 58 6 0.000000304 -0.000023363 -0.000026185 59 1 -0.000008612 -0.000016351 -0.000036604 60 6 0.000016716 0.000008816 0.000028199 61 1 0.000013979 0.000010083 0.000039049 62 1 0.000008886 -0.000004343 -0.000014566 63 1 0.000009404 0.000003052 0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562498 RMS 0.000106099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13236 0.00013 0.00015 0.00039 0.00047 Eigenvalues --- 0.00068 0.00075 0.00093 0.00108 0.00127 Eigenvalues --- 0.00152 0.00171 0.00183 0.00197 0.00244 Eigenvalues --- 0.00271 0.00297 0.00403 0.00449 0.00476 Eigenvalues --- 0.00631 0.00800 0.00815 0.00845 0.00879 Eigenvalues --- 0.01113 0.01179 0.01457 0.01478 0.01511 Eigenvalues --- 0.01575 0.01705 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03202 Eigenvalues --- 0.03304 0.03414 0.03551 0.03815 0.04212 Eigenvalues --- 0.04508 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08106 Eigenvalues --- 0.08698 0.08718 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10334 0.10354 0.10396 Eigenvalues --- 0.10538 0.10626 0.10765 0.11199 0.11557 Eigenvalues --- 0.11809 0.12055 0.12311 0.12974 0.13150 Eigenvalues --- 0.13211 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16311 0.17737 0.17912 0.18383 0.18460 Eigenvalues --- 0.18629 0.19765 0.20025 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23356 0.23801 0.24576 0.24909 0.25591 Eigenvalues --- 0.26105 0.26959 0.30146 0.30393 0.32701 Eigenvalues --- 0.34378 0.35587 0.37626 0.37769 0.40863 Eigenvalues --- 0.41536 0.42899 0.44289 0.44817 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56903 Eigenvalues --- 0.57008 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64539 0.66802 0.68338 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78660 0.79289 0.79399 0.81025 0.81132 Eigenvalues --- 0.83077 0.83594 0.83909 0.84945 0.85354 Eigenvalues --- 0.85712 0.85881 0.86902 0.87742 0.88654 Eigenvalues --- 0.89722 0.90106 0.91529 0.93547 0.95165 Eigenvalues --- 0.98582 1.02069 1.02731 1.02906 1.10564 Eigenvalues --- 1.11101 1.13611 1.14150 1.25974 1.30381 Eigenvalues --- 1.30584 1.30831 1.33600 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69376 -0.31402 -0.31075 -0.24486 0.22334 X37 X35 Z38 Y37 Z36 1 0.21891 0.21548 -0.20193 0.19366 -0.12617 RFO step: Lambda0=5.705232843D-07 Lambda=-2.11367369D-05. Linear search not attempted -- option 19 set. TrRot= 0.000092 -0.000062 -0.000356 -0.908286 -0.000144 0.908279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32515 -0.00001 0.00000 -0.00341 -0.00349 2.32166 Y1 -4.23721 0.00000 0.00000 -0.00230 -0.00219 -4.23940 Z1 1.60406 0.00001 0.00000 -0.01074 -0.01041 1.59365 X2 3.74497 -0.00002 0.00000 -0.00485 -0.00473 3.74024 Y2 -4.71080 -0.00001 0.00000 0.00221 0.00205 -4.70875 Z2 -0.62586 0.00001 0.00000 -0.01252 -0.01201 -0.63786 X3 -0.25647 -0.00002 0.00000 -0.00323 -0.00322 -0.25969 Y3 -3.33429 0.00002 0.00000 0.00209 0.00210 -3.33219 Z3 0.64809 0.00003 0.00000 -0.00744 -0.00744 0.64066 X4 0.00202 0.00002 0.00000 -0.00526 -0.00502 -0.00300 Y4 -3.29811 0.00001 0.00000 0.00556 0.00527 -3.29283 Z4 -1.99518 -0.00004 0.00000 -0.00766 -0.00764 -2.00282 X5 -3.63963 0.00001 0.00000 0.00043 0.00047 -3.63916 Y5 0.04060 -0.00001 0.00000 0.00742 0.00744 0.04804 Z5 0.50782 -0.00001 0.00000 0.00442 0.00373 0.51155 X6 -4.81887 -0.00002 0.00000 0.00489 0.00482 -4.81405 Y6 1.97470 0.00000 0.00000 0.00554 0.00573 1.98043 Z6 1.90693 0.00000 0.00000 0.01097 0.00996 1.91689 X7 -5.56418 0.00000 0.00000 -0.00198 -0.00196 -5.56614 Y7 -2.11516 0.00000 0.00000 0.00937 0.00942 -2.10574 Z7 0.62791 0.00000 0.00000 0.00339 0.00278 0.63069 X8 -6.60258 -0.00002 0.00000 0.00354 0.00335 -6.59923 Y8 -1.76611 -0.00001 0.00000 0.00468 0.00501 -1.76110 Z8 3.07232 0.00001 0.00000 0.00643 0.00569 3.07801 X9 -4.48699 0.00000 0.00000 -0.00575 -0.00571 -4.49270 Y9 -4.74646 0.00001 0.00000 0.00899 0.00899 -4.73747 Z9 0.29142 0.00001 0.00000 -0.00503 -0.00524 0.28618 X10 -2.09570 -0.00001 0.00000 -0.00484 -0.00491 -2.10061 Y10 -5.09326 -0.00001 0.00000 0.00309 0.00320 -5.09006 Z10 1.45710 0.00000 0.00000 -0.00861 -0.00858 1.44852 X11 1.03725 0.00001 0.00000 -0.00826 -0.00797 1.02928 Y11 -7.71365 0.00000 0.00000 0.00605 0.00566 -7.70799 Z11 -2.80459 0.00000 0.00000 -0.01443 -0.01382 -2.81841 X12 3.22464 0.00000 0.00000 -0.00713 -0.00661 3.21803 Y12 -4.14615 0.00001 0.00000 0.00680 0.00613 -4.14002 Z12 -5.07584 0.00001 0.00000 -0.01126 -0.01086 -5.08670 X13 2.00396 -0.00001 0.00000 -0.00652 -0.00622 1.99774 Y13 -5.00447 0.00000 0.00000 0.00535 0.00497 -4.99949 Z13 -2.63851 0.00000 0.00000 -0.01135 -0.01096 -2.64947 X14 -6.75254 0.00000 0.00000 0.00775 0.00754 -6.74500 Y14 0.88311 0.00000 0.00000 0.00386 0.00424 0.88734 Z14 3.46850 -0.00001 0.00000 0.01350 0.01245 3.48095 X15 -9.29629 0.00000 0.00000 0.00660 0.00647 -9.28982 Y15 1.90781 0.00000 0.00000 0.00900 0.00930 1.91711 Z15 2.59394 0.00000 0.00000 0.02305 0.02165 2.61559 X16 -6.22174 0.00002 0.00000 0.01542 0.01497 -6.20677 Y16 1.42591 0.00000 0.00000 -0.00377 -0.00308 1.42283 Z16 6.22772 0.00000 0.00000 0.01359 0.01252 6.24024 X17 3.27907 -0.00002 0.00000 -0.00166 -0.00182 3.27725 Y17 -2.78215 -0.00001 0.00000 -0.00606 -0.00583 -2.78798 Z17 2.70139 0.00002 0.00000 -0.00740 -0.00714 2.69424 X18 2.08969 0.00000 0.00000 -0.00471 -0.00489 2.08480 Y18 -5.94836 0.00000 0.00000 -0.00502 -0.00479 -5.95315 Z18 2.73397 0.00000 0.00000 -0.01502 -0.01451 2.71946 X19 -3.34832 -0.00001 0.00000 -0.00257 -0.00234 -3.35066 Y19 0.67533 0.00000 0.00000 0.01150 0.01130 0.68663 Z19 -1.42742 -0.00001 0.00000 0.00527 0.00454 -1.42288 X20 -7.02719 -0.00001 0.00000 -0.00470 -0.00455 -7.03174 Y20 -1.83042 -0.00001 0.00000 0.01452 0.01442 -1.81601 Z20 -0.81537 0.00000 0.00000 0.00714 0.00637 -0.80901 X21 -5.75099 -0.00001 0.00000 -0.00655 -0.00660 -5.75758 Y21 -6.12802 -0.00001 0.00000 0.00812 0.00823 -6.11979 Z21 1.14710 0.00001 0.00000 -0.00742 -0.00759 1.13952 X22 -4.33952 0.00000 0.00000 -0.00855 -0.00834 -4.34786 Y22 -5.14556 0.00000 0.00000 0.01441 0.01418 -5.13139 Z22 -1.73198 -0.00001 0.00000 -0.00636 -0.00652 -1.73850 X23 -0.39108 0.00000 0.00000 -0.00909 -0.00867 -0.39974 Y23 -7.85463 0.00000 0.00000 0.00892 0.00837 -7.84626 Z23 -4.28705 -0.00001 0.00000 -0.01400 -0.01350 -4.30055 X24 0.19295 -0.00001 0.00000 -0.00777 -0.00764 0.18530 Y24 -8.30247 -0.00001 0.00000 0.00377 0.00359 -8.29887 Z24 -1.02085 0.00001 0.00000 -0.01489 -0.01429 -1.03513 X25 2.60210 0.00000 0.00000 -0.00918 -0.00885 2.59324 Y25 -8.97624 0.00001 0.00000 0.00592 0.00546 -8.97077 Z25 -3.26526 0.00000 0.00000 -0.01717 -0.01628 -3.28153 X26 1.83674 -0.00002 0.00000 -0.00694 -0.00629 1.83046 Y26 -4.16455 0.00000 0.00000 0.00650 0.00567 -4.15889 Z26 -6.60084 -0.00002 0.00000 -0.01159 -0.01131 -6.61214 X27 4.75839 0.00002 0.00000 -0.00651 -0.00595 4.75244 Y27 -5.43192 -0.00001 0.00000 0.00753 0.00680 -5.42512 Z27 -5.57084 -0.00001 0.00000 -0.01159 -0.01090 -5.58174 X28 4.00092 -0.00002 0.00000 -0.00771 -0.00720 3.99372 Y28 -2.24647 0.00003 0.00000 0.00701 0.00637 -2.24010 Z28 -4.88724 0.00000 0.00000 -0.01080 -0.01055 -4.89779 X29 -9.31626 0.00000 0.00000 0.00958 0.00945 -9.30680 Y29 3.96457 0.00000 0.00000 0.00865 0.00896 3.97353 Z29 2.75865 0.00000 0.00000 0.02784 0.02620 2.78486 X30 -10.81352 0.00000 0.00000 0.00905 0.00881 -10.80471 Y30 1.13262 0.00000 0.00000 0.00822 0.00866 1.14128 Z30 3.75825 0.00000 0.00000 0.02573 0.02428 3.78254 X31 -9.64043 0.00000 0.00000 0.00023 0.00027 -9.64016 Y31 1.41010 0.00000 0.00000 0.01386 0.01393 1.42403 Z31 0.62120 0.00001 0.00000 0.02297 0.02160 0.64280 X32 -6.30067 0.00000 0.00000 0.01918 0.01871 -6.28196 Y32 3.45971 0.00001 0.00000 -0.00449 -0.00377 3.45594 Z32 6.56789 0.00000 0.00000 0.01888 0.01757 6.58546 X33 -4.34311 0.00000 0.00000 0.01544 0.01494 -4.32817 Y33 0.72424 0.00000 0.00000 -0.00769 -0.00696 0.71727 Z33 6.68963 -0.00001 0.00000 0.00720 0.00638 6.69601 X34 -7.63669 -0.00001 0.00000 0.01698 0.01642 -7.62027 Y34 0.50399 0.00000 0.00000 -0.00472 -0.00389 0.50010 Z34 7.41438 0.00001 0.00000 0.01479 0.01370 7.42808 X35 -0.86024 -0.00013 0.00000 0.00602 0.00574 -0.85450 Y35 -0.60731 -0.00012 0.00000 -0.00276 -0.00234 -0.60965 Z35 4.16031 0.00009 0.00000 -0.00237 -0.00273 4.15758 X36 3.78650 -0.00044 0.00000 -0.00367 -0.00352 3.78298 Y36 3.76122 -0.00021 0.00000 -0.00265 -0.00279 3.75843 Z36 -0.40552 -0.00014 0.00000 0.00609 0.00564 -0.39988 X37 2.10852 0.00032 0.00000 0.00847 0.00874 2.11726 Y37 2.30508 0.00036 0.00000 0.00014 -0.00013 2.30494 Z37 -1.76464 0.00031 0.00000 -0.00708 -0.00751 -1.77215 X38 -1.09435 0.00006 0.00000 0.00160 0.00154 -1.09282 Y38 -0.74237 0.00007 0.00000 0.00151 0.00165 -0.74073 Z38 1.67761 0.00012 0.00000 -0.00187 -0.00224 1.67537 X39 0.82801 0.00013 0.00000 0.00592 0.00588 0.83389 Y39 1.19078 0.00014 0.00000 -0.00169 -0.00157 1.18921 Z39 1.61964 -0.00028 0.00000 -0.00239 -0.00281 1.61684 X40 2.66724 0.00005 0.00000 0.01833 0.01863 2.68587 Y40 0.42530 0.00028 0.00000 0.00463 0.00428 0.42958 Z40 -2.33647 0.00002 0.00000 -0.00915 -0.00931 -2.34578 X41 3.30864 0.00007 0.00000 -0.01234 -0.01220 3.29644 Y41 5.73795 -0.00056 0.00000 -0.00839 -0.00848 5.72947 Z41 -0.10498 -0.00012 0.00000 0.01492 0.01420 -0.09078 X42 6.10401 0.00013 0.00000 -0.00301 -0.00296 6.10105 Y42 2.92926 -0.00012 0.00000 0.00140 0.00139 2.93065 Z42 0.74989 0.00003 0.00000 0.00846 0.00831 0.75819 X43 7.51732 -0.00006 0.00000 -0.01539 -0.01546 7.50186 Y43 4.69719 -0.00007 0.00000 -0.00149 -0.00135 4.69583 Z43 2.13867 -0.00010 0.00000 0.02280 0.02258 2.16125 X44 7.00028 -0.00015 0.00000 0.00826 0.00831 7.00858 Y44 0.43365 0.00031 0.00000 0.00808 0.00804 0.44169 Z44 0.55210 0.00000 0.00000 -0.00159 -0.00137 0.55074 X45 9.76036 0.00017 0.00000 -0.01775 -0.01792 9.74244 Y45 3.99963 -0.00031 0.00000 0.00147 0.00172 4.00135 Z45 3.29591 0.00004 0.00000 0.02890 0.02896 3.32487 X46 6.83615 0.00007 0.00000 -0.02360 -0.02367 6.81248 Y46 6.62430 -0.00030 0.00000 -0.00617 -0.00601 6.61829 Z46 2.30044 -0.00005 0.00000 0.02982 0.02931 2.32976 X47 9.23331 0.00019 0.00000 0.00665 0.00658 9.23989 Y47 -0.25499 0.00013 0.00000 0.01144 0.01151 -0.24348 Z47 1.72208 0.00016 0.00000 0.00347 0.00396 1.72604 X48 5.94499 0.00013 0.00000 0.01804 0.01817 5.96317 Y48 -0.98463 0.00024 0.00000 0.01039 0.01023 -0.97440 Z48 -0.48365 0.00006 0.00000 -0.01314 -0.01286 -0.49651 X49 10.61849 -0.00025 0.00000 -0.00672 -0.00690 10.61159 Y49 1.52197 0.00017 0.00000 0.00782 0.00805 1.53001 Z49 3.09137 -0.00011 0.00000 0.01924 0.01966 3.11103 X50 10.83644 -0.00012 0.00000 -0.02842 -0.02869 10.80776 Y50 5.37924 -0.00026 0.00000 -0.00128 -0.00091 5.37834 Z50 4.35981 -0.00012 0.00000 0.04129 0.04128 4.40109 X51 9.90471 -0.00007 0.00000 0.01574 0.01568 9.92039 Y51 -2.18454 0.00038 0.00000 0.01670 0.01675 -2.16779 Z51 1.57216 0.00005 0.00000 -0.00454 -0.00376 1.56840 X52 12.36945 -0.00002 0.00000 -0.00882 -0.00908 12.36037 Y52 0.96971 0.00001 0.00000 0.00977 0.01008 0.97979 Z52 3.99929 0.00001 0.00000 0.02432 0.02495 4.02423 X53 -0.02230 0.00000 0.00000 0.00672 0.00712 -0.01518 Y53 3.39517 -0.00007 0.00000 -0.00803 -0.00845 3.38672 Z53 -3.18167 -0.00003 0.00000 -0.00917 -0.00991 -3.19158 X54 -0.79660 -0.00001 0.00000 0.00266 0.00324 -0.79336 Y54 2.21960 0.00002 0.00000 -0.02331 -0.02398 2.19562 Z54 -5.41485 -0.00001 0.00000 0.00057 -0.00011 -5.41496 X55 -1.34631 0.00001 0.00000 0.00793 0.00827 -1.33805 Y55 5.51293 0.00000 0.00000 -0.00217 -0.00249 5.51044 Z55 -2.32258 0.00000 0.00000 -0.02147 -0.02257 -2.34515 X56 -2.83650 0.00001 0.00000 0.00033 0.00105 -2.83545 Y56 3.15490 -0.00002 0.00000 -0.03312 -0.03393 3.12097 Z56 -6.77698 0.00001 0.00000 -0.00213 -0.00310 -6.78008 X57 0.19157 0.00002 0.00000 0.00047 0.00110 0.19267 Y57 0.54902 -0.00007 0.00000 -0.02884 -0.02959 0.51943 Z57 -6.06950 0.00007 0.00000 0.01208 0.01169 -6.05781 X58 -3.38607 0.00000 0.00000 0.00584 0.00630 -3.37977 Y58 6.44092 -0.00002 0.00000 -0.01158 -0.01204 6.42888 Z58 -3.68060 -0.00003 0.00000 -0.02445 -0.02584 -3.70644 X59 -0.83238 -0.00001 0.00000 0.01076 0.01095 -0.82143 Y59 6.39325 -0.00002 0.00000 0.01126 0.01114 6.40439 Z59 -0.54595 -0.00004 0.00000 -0.02926 -0.03042 -0.57637 X60 -4.13809 0.00002 0.00000 0.00205 0.00270 -4.13539 Y60 5.26644 0.00001 0.00000 -0.02700 -0.02771 5.23873 Z60 -5.91161 0.00003 0.00000 -0.01480 -0.01612 -5.92773 X61 -3.41804 0.00001 0.00000 -0.00281 -0.00195 -3.41999 Y61 2.22450 0.00001 0.00000 -0.04551 -0.04652 2.17798 Z61 -8.50654 0.00004 0.00000 0.00592 0.00501 -8.50153 X62 -4.41267 0.00001 0.00000 0.00744 0.00785 -4.40482 Y62 8.06976 0.00000 0.00000 -0.00636 -0.00673 8.06303 Z62 -2.98230 -0.00001 0.00000 -0.03448 -0.03615 -3.01845 X63 -5.74160 0.00001 0.00000 0.00053 0.00128 -5.74031 Y63 5.98833 0.00000 0.00000 -0.03391 -0.03473 5.95361 Z63 -6.96171 0.00000 0.00000 -0.01706 -0.01861 -6.98031 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.046521 0.001800 NO RMS Displacement 0.012858 0.001200 NO Predicted change in Energy=-1.068654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178841 2.308100 -0.731502 2 8 0 1.938692 2.506936 0.452873 3 6 0 -0.171611 1.774587 -0.239193 4 8 0 -0.018702 1.680752 1.154911 5 6 0 -1.924515 -0.050147 -0.248728 6 8 0 -2.535432 -1.043025 -1.040068 7 6 0 -2.966492 1.070997 -0.238621 8 8 0 -3.525026 0.948249 -1.535656 9 6 0 -2.423018 2.462668 0.012915 10 8 0 -1.168408 2.707197 -0.604867 11 6 0 0.487948 4.000678 1.706882 12 6 0 1.696287 2.073591 2.790129 13 6 0 1.026610 2.584730 1.534134 14 6 0 -3.577923 -0.440898 -1.823889 15 6 0 -4.908364 -1.036263 -1.381622 16 6 0 -3.305204 -0.639136 -3.300303 17 1 0 1.692103 1.582815 -1.360268 18 1 0 1.029096 3.243250 -1.275684 19 1 0 -1.753204 -0.439911 0.753324 20 1 0 -3.729828 0.861399 0.522174 21 1 0 -3.111558 3.204191 -0.390910 22 1 0 -2.337574 2.614288 1.093178 23 1 0 -0.260097 4.016358 2.502203 24 1 0 0.024205 4.355118 0.786524 25 1 0 1.305516 4.670860 1.978889 26 1 0 0.971654 2.025382 3.604656 27 1 0 2.498196 2.754338 3.079810 28 1 0 2.124671 1.083374 2.631196 29 1 0 -4.897635 -2.117997 -1.530104 30 1 0 -5.725022 -0.608775 -1.967148 31 1 0 -5.086225 -0.835938 -0.323066 32 1 0 -3.326615 -1.704124 -3.540749 33 1 0 -2.321356 -0.233736 -3.531646 34 1 0 -4.069838 -0.132385 -3.893230 35 8 0 -0.481001 0.430810 -2.172285 36 6 0 2.045376 -1.958999 0.083349 37 6 0 1.158124 -1.247811 0.859812 38 6 0 -0.592717 0.426467 -0.855635 39 8 0 0.446468 -0.574687 -0.891320 40 1 0 1.443613 -0.267561 1.213558 41 1 0 1.805944 -2.996516 -0.133860 42 6 0 3.256048 -1.464319 -0.518086 43 6 0 4.006111 -2.342055 -1.318252 44 6 0 3.712328 -0.145879 -0.342114 45 6 0 5.177099 -1.918450 -1.926005 46 1 0 3.659766 -3.360054 -1.458608 47 6 0 4.878436 0.273048 -0.956254 48 1 0 3.151566 0.561330 0.257965 49 6 0 5.613291 -0.609901 -1.746946 50 1 0 5.747815 -2.603963 -2.540384 51 1 0 5.219994 1.292243 -0.821535 52 1 0 6.527137 -0.274813 -2.223702 53 6 0 0.049877 -1.882225 1.590958 54 6 0 -0.359799 -1.324776 2.804455 55 6 0 -0.633863 -2.993742 1.090277 56 6 0 -1.422175 -1.874051 3.510886 57 1 0 0.148974 -0.447376 3.186644 58 6 0 -1.696134 -3.539248 1.794882 59 1 0 -0.362696 -3.409956 0.127026 60 6 0 -2.093881 -2.982011 3.007118 61 1 0 -1.730071 -1.431282 4.450930 62 1 0 -2.226264 -4.393556 1.390276 63 1 0 -2.929076 -3.406577 3.551950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1711077 0.1128120 0.1025631 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 3819.3717439029 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 = 3819.3076393842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003842 0.000284 -0.000613 Ang= 0.45 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= 44953923. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3863. Iteration 1 A*A^-1 deviation from orthogonality is 6.15D-15 for 3841 372. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 3863. Iteration 1 A^-1*A deviation from orthogonality is 5.43D-15 for 3867 161. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629437 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007151 0.000005830 -0.000004557 2 8 -0.000002801 0.000004583 -0.000000098 3 6 0.000007252 -0.000006922 -0.000013631 4 8 -0.000006857 -0.000007564 0.000022936 5 6 -0.000003445 0.000001940 0.000000111 6 8 0.000002366 0.000000069 -0.000006333 7 6 0.000000611 -0.000000629 0.000001660 8 8 0.000007506 0.000003158 -0.000005231 9 6 0.000001308 -0.000007489 -0.000001087 10 8 0.000010085 0.000008730 -0.000000732 11 6 -0.000003179 -0.000000252 0.000005946 12 6 -0.000003278 -0.000003492 0.000000485 13 6 0.000006297 0.000000271 0.000003302 14 6 -0.000003156 0.000000326 0.000000313 15 6 -0.000001388 -0.000000493 -0.000002809 16 6 -0.000006691 0.000001970 -0.000004683 17 1 0.000003112 0.000002087 -0.000014467 18 1 0.000006629 0.000008213 -0.000004729 19 1 0.000002472 -0.000002971 0.000003868 20 1 0.000003071 0.000000349 0.000002305 21 1 0.000008850 0.000007160 0.000000354 22 1 0.000002720 -0.000000859 0.000009053 23 1 0.000008781 0.000002315 0.000014661 24 1 0.000007436 0.000008337 -0.000007706 25 1 -0.000003040 -0.000000370 0.000004232 26 1 0.000007723 -0.000000746 0.000011618 27 1 -0.000010627 0.000003682 0.000004578 28 1 -0.000003102 -0.000015971 -0.000003120 29 1 -0.000001012 -0.000000728 -0.000001589 30 1 0.000000926 0.000000136 -0.000001494 31 1 0.000000891 -0.000001501 -0.000001354 32 1 -0.000000104 0.000000286 -0.000001555 33 1 -0.000000144 0.000001625 0.000002780 34 1 0.000002324 0.000003598 -0.000002869 35 8 0.000037337 0.000041803 -0.000025565 36 6 0.000118897 0.000034779 0.000056744 37 6 -0.000080876 -0.000109328 -0.000109513 38 6 -0.000016984 -0.000022199 -0.000034704 39 8 -0.000036057 -0.000034113 0.000085287 40 1 -0.000010543 -0.000082406 -0.000008321 41 1 -0.000030103 0.000193388 0.000042482 42 6 -0.000018707 0.000061489 0.000010583 43 6 -0.000000795 0.000010347 0.000018507 44 6 0.000053332 -0.000091857 0.000003889 45 6 -0.000054787 0.000098192 -0.000001431 46 1 -0.000029361 0.000079873 0.000020762 47 6 -0.000046338 -0.000015746 -0.000027711 48 1 -0.000031436 -0.000061829 -0.000018252 49 6 0.000059642 -0.000067633 0.000023633 50 1 0.000014146 0.000054645 0.000029601 51 1 0.000027555 -0.000110835 -0.000015700 52 1 0.000000006 -0.000008309 -0.000001663 53 6 0.000013543 0.000036560 0.000030470 54 6 0.000013637 -0.000019914 -0.000004138 55 6 0.000013036 -0.000013262 -0.000006192 56 6 -0.000013921 0.000009712 -0.000010691 57 1 -0.000005533 0.000014766 -0.000019156 58 6 -0.000005587 0.000018484 0.000007828 59 1 0.000011740 0.000012401 0.000026434 60 6 -0.000004710 -0.000025043 -0.000034289 61 1 -0.000012551 -0.000015507 -0.000028191 62 1 0.000000673 -0.000000679 -0.000003602 63 1 -0.000013944 -0.000002459 -0.000017258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193388 RMS 0.000032141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13237 0.00014 0.00026 0.00038 0.00048 Eigenvalues --- 0.00067 0.00076 0.00092 0.00109 0.00127 Eigenvalues --- 0.00152 0.00171 0.00183 0.00197 0.00244 Eigenvalues --- 0.00271 0.00297 0.00403 0.00450 0.00476 Eigenvalues --- 0.00631 0.00802 0.00818 0.00846 0.00880 Eigenvalues --- 0.01113 0.01179 0.01458 0.01478 0.01512 Eigenvalues --- 0.01575 0.01706 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03202 Eigenvalues --- 0.03304 0.03414 0.03551 0.03815 0.04213 Eigenvalues --- 0.04507 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08106 Eigenvalues --- 0.08698 0.08718 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10334 0.10354 0.10397 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12313 0.12975 0.13152 Eigenvalues --- 0.13211 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16311 0.17740 0.17916 0.18384 0.18460 Eigenvalues --- 0.18630 0.19766 0.20025 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23356 0.23801 0.24577 0.24910 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34379 0.35587 0.37626 0.37769 0.40863 Eigenvalues --- 0.41536 0.42899 0.44289 0.44819 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56903 Eigenvalues --- 0.57009 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64538 0.66802 0.68338 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78662 0.79289 0.79399 0.81025 0.81132 Eigenvalues --- 0.83077 0.83594 0.83908 0.84945 0.85354 Eigenvalues --- 0.85709 0.85881 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90106 0.91530 0.93547 0.95164 Eigenvalues --- 0.98582 1.02069 1.02731 1.02906 1.10563 Eigenvalues --- 1.11101 1.13612 1.14151 1.25975 1.30381 Eigenvalues --- 1.30584 1.30831 1.33601 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69375 -0.31424 -0.31063 -0.24491 0.22316 X37 X35 Z38 Y37 Z36 1 0.21906 0.21547 -0.20195 0.19359 -0.12602 RFO step: Lambda0=5.433636953D-08 Lambda=-2.37101381D-06. Linear search not attempted -- option 19 set. TrRot= 0.000176 0.000161 -0.000113 0.000002 -0.000020 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32166 0.00001 0.00000 0.00580 0.00595 2.32761 Y1 -4.23940 0.00001 0.00000 0.00507 0.00524 -4.23416 Z1 1.59365 0.00000 0.00000 -0.00507 -0.00514 1.58851 X2 3.74024 0.00000 0.00000 0.00161 0.00181 3.74205 Y2 -4.70875 0.00000 0.00000 0.00434 0.00451 -4.70423 Z2 -0.63786 0.00000 0.00000 -0.00759 -0.00763 -0.64549 X3 -0.25969 0.00001 0.00000 0.00315 0.00332 -0.25637 Y3 -3.33219 -0.00001 0.00000 0.00212 0.00228 -3.32991 Z3 0.64066 -0.00001 0.00000 -0.00053 -0.00065 0.64001 X4 -0.00300 -0.00001 0.00000 -0.00193 -0.00170 -0.00470 Y4 -3.29283 -0.00001 0.00000 0.00075 0.00091 -3.29192 Z4 -2.00282 0.00002 0.00000 -0.00100 -0.00111 -2.00393 X5 -3.63916 0.00000 0.00000 0.00130 0.00147 -3.63769 Y5 0.04804 0.00000 0.00000 -0.00037 -0.00022 0.04783 Z5 0.51155 0.00000 0.00000 0.00100 0.00082 0.51237 X6 -4.81405 0.00000 0.00000 0.00136 0.00149 -4.81256 Y6 1.98043 0.00000 0.00000 0.00023 0.00038 1.98080 Z6 1.91689 -0.00001 0.00000 0.00021 0.00000 1.91690 X7 -5.56614 0.00000 0.00000 0.00278 0.00295 -5.56319 Y7 -2.10574 0.00000 0.00000 -0.00154 -0.00139 -2.10713 Z7 0.63069 0.00000 0.00000 0.00468 0.00446 0.63514 X8 -6.59923 0.00001 0.00000 0.00455 0.00467 -6.59456 Y8 -1.76110 0.00000 0.00000 0.00031 0.00045 -1.76065 Z8 3.07801 -0.00001 0.00000 0.00515 0.00491 3.08292 X9 -4.49270 0.00000 0.00000 0.00398 0.00417 -4.48854 Y9 -4.73747 -0.00001 0.00000 -0.00143 -0.00129 -4.73876 Z9 0.28618 0.00000 0.00000 0.00672 0.00651 0.29269 X10 -2.10061 0.00001 0.00000 0.00589 0.00605 -2.09456 Y10 -5.09006 0.00001 0.00000 0.00123 0.00139 -5.08867 Z10 1.44852 0.00000 0.00000 0.00366 0.00351 1.45202 X11 1.02928 0.00000 0.00000 -0.00112 -0.00086 1.02842 Y11 -7.70799 0.00000 0.00000 0.00049 0.00066 -7.70733 Z11 -2.81841 0.00001 0.00000 0.00135 0.00126 -2.81715 X12 3.21803 0.00000 0.00000 -0.00827 -0.00798 3.21005 Y12 -4.14002 0.00000 0.00000 -0.00065 -0.00048 -4.14050 Z12 -5.08670 0.00000 0.00000 -0.00703 -0.00708 -5.09378 X13 1.99774 0.00001 0.00000 -0.00240 -0.00215 1.99558 Y13 -4.99949 0.00000 0.00000 0.00121 0.00138 -4.99811 Z13 -2.64947 0.00000 0.00000 -0.00358 -0.00365 -2.65312 X14 -6.74500 0.00000 0.00000 0.00333 0.00344 -6.74156 Y14 0.88734 0.00000 0.00000 0.00057 0.00071 0.88805 Z14 3.48095 0.00000 0.00000 0.00285 0.00260 3.48355 X15 -9.28982 0.00000 0.00000 0.00202 0.00214 -9.28768 Y15 1.91711 0.00000 0.00000 -0.00170 -0.00156 1.91554 Z15 2.61559 0.00000 0.00000 0.00403 0.00373 2.61933 X16 -6.20677 -0.00001 0.00000 0.00528 0.00533 -6.20144 Y16 1.42283 0.00000 0.00000 0.00343 0.00357 1.42640 Z16 6.24024 0.00000 0.00000 0.00191 0.00168 6.24192 X17 3.27725 0.00000 0.00000 0.00681 0.00694 3.28419 Y17 -2.78798 0.00000 0.00000 0.00701 0.00718 -2.78080 Z17 2.69424 -0.00001 0.00000 -0.00857 -0.00862 2.68562 X18 2.08480 0.00001 0.00000 0.00986 0.01000 2.09480 Y18 -5.95315 0.00001 0.00000 0.00591 0.00608 -5.94707 Z18 2.71946 0.00000 0.00000 -0.00304 -0.00312 2.71635 X19 -3.35066 0.00000 0.00000 -0.00035 -0.00015 -3.35081 Y19 0.68663 0.00000 0.00000 -0.00178 -0.00163 0.68499 Z19 -1.42288 0.00000 0.00000 0.00024 0.00006 -1.42281 X20 -7.03174 0.00000 0.00000 0.00141 0.00161 -7.03013 Y20 -1.81601 0.00000 0.00000 -0.00397 -0.00384 -1.81984 Z20 -0.80901 0.00000 0.00000 0.00561 0.00536 -0.80365 X21 -5.75758 0.00001 0.00000 0.00598 0.00615 -5.75143 Y21 -6.11979 0.00001 0.00000 -0.00086 -0.00072 -6.12051 Z21 1.13952 0.00000 0.00000 0.01046 0.01024 1.14975 X22 -4.34786 0.00000 0.00000 0.00128 0.00150 -4.34636 Y22 -5.13139 0.00000 0.00000 -0.00414 -0.00399 -5.13537 Z22 -1.73850 0.00001 0.00000 0.00710 0.00691 -1.73160 X23 -0.39974 0.00001 0.00000 -0.00465 -0.00436 -0.40411 Y23 -7.84626 0.00000 0.00000 -0.00174 -0.00158 -7.84783 Z23 -4.30055 0.00001 0.00000 0.00508 0.00496 -4.29559 X24 0.18530 0.00001 0.00000 0.00363 0.00386 0.18916 Y24 -8.29887 0.00001 0.00000 0.00175 0.00192 -8.29696 Z24 -1.03513 -0.00001 0.00000 0.00390 0.00380 -1.03134 X25 2.59324 0.00000 0.00000 -0.00156 -0.00129 2.59196 Y25 -8.97077 0.00000 0.00000 0.00095 0.00111 -8.96966 Z25 -3.28153 0.00000 0.00000 -0.00125 -0.00131 -3.28285 X26 1.83046 0.00001 0.00000 -0.01177 -0.01145 1.81900 Y26 -4.15889 0.00000 0.00000 -0.00238 -0.00221 -4.16110 Z26 -6.61214 0.00001 0.00000 -0.00371 -0.00379 -6.61593 X27 4.75244 -0.00001 0.00000 -0.00916 -0.00886 4.74358 Y27 -5.42512 0.00000 0.00000 -0.00070 -0.00053 -5.42565 Z27 -5.58174 0.00000 0.00000 -0.00943 -0.00945 -5.59119 X28 3.99372 0.00000 0.00000 -0.00837 -0.00809 3.98563 Y28 -2.24010 -0.00002 0.00000 -0.00032 -0.00015 -2.24025 Z28 -4.89779 0.00000 0.00000 -0.01051 -0.01055 -4.90834 X29 -9.30680 0.00000 0.00000 0.00090 0.00101 -9.30580 Y29 3.97353 0.00000 0.00000 -0.00156 -0.00143 3.97210 Z29 2.78486 0.00000 0.00000 0.00234 0.00204 2.78690 X30 -10.80471 0.00000 0.00000 0.00343 0.00353 -10.80118 Y30 1.14128 0.00000 0.00000 -0.00164 -0.00151 1.13977 Z30 3.78254 0.00000 0.00000 0.00589 0.00556 3.78810 X31 -9.64016 0.00000 0.00000 0.00078 0.00094 -9.63922 Y31 1.42403 0.00000 0.00000 -0.00357 -0.00344 1.42059 Z31 0.64280 0.00000 0.00000 0.00472 0.00442 0.64721 X32 -6.28196 0.00000 0.00000 0.00463 0.00466 -6.27730 Y32 3.45594 0.00000 0.00000 0.00372 0.00386 3.45980 Z32 6.58546 0.00000 0.00000 0.00005 -0.00019 6.58527 X33 -4.32817 0.00000 0.00000 0.00595 0.00599 -4.32218 Y33 0.71727 0.00000 0.00000 0.00469 0.00484 0.72211 Z33 6.69601 0.00000 0.00000 0.00111 0.00091 6.69692 X34 -7.62027 0.00000 0.00000 0.00663 0.00666 -7.61361 Y34 0.50010 0.00000 0.00000 0.00395 0.00408 0.50418 Z34 7.42808 0.00000 0.00000 0.00389 0.00362 7.43171 X35 -0.85450 0.00004 0.00000 0.00362 0.00372 -0.85078 Y35 -0.60965 0.00004 0.00000 0.00191 0.00207 -0.60758 Z35 4.15758 -0.00003 0.00000 -0.00045 -0.00057 4.15700 X36 3.78298 0.00012 0.00000 -0.00092 -0.00075 3.78223 Y36 3.75843 0.00003 0.00000 0.00118 0.00135 3.75978 Z36 -0.39988 0.00006 0.00000 -0.00162 -0.00166 -0.40154 X37 2.11726 -0.00008 0.00000 -0.00087 -0.00067 2.11659 Y37 2.30494 -0.00011 0.00000 0.00023 0.00040 2.30534 Z37 -1.77215 -0.00011 0.00000 -0.00231 -0.00238 -1.77453 X38 -1.09282 -0.00002 0.00000 0.00236 0.00251 -1.09031 Y38 -0.74073 -0.00002 0.00000 0.00170 0.00186 -0.73886 Z38 1.67537 -0.00003 0.00000 -0.00019 -0.00033 1.67504 X39 0.83389 -0.00004 0.00000 0.00086 0.00100 0.83489 Y39 1.18921 -0.00003 0.00000 0.00328 0.00344 1.19265 Z39 1.61684 0.00009 0.00000 -0.00186 -0.00196 1.61488 X40 2.68587 -0.00001 0.00000 -0.00156 -0.00134 2.68453 Y40 0.42958 -0.00008 0.00000 -0.00082 -0.00065 0.42894 Z40 -2.34578 -0.00001 0.00000 -0.00061 -0.00067 -2.34645 X41 3.29644 -0.00003 0.00000 -0.00087 -0.00071 3.29573 Y41 5.72947 0.00019 0.00000 0.00202 0.00219 5.73166 Z41 -0.09078 0.00004 0.00000 -0.00136 -0.00141 -0.09219 X42 6.10105 -0.00002 0.00000 -0.00277 -0.00262 6.09843 Y42 2.93065 0.00006 0.00000 -0.00049 -0.00031 2.93034 Z42 0.75819 0.00001 0.00000 0.00092 0.00093 0.75912 X43 7.50186 0.00000 0.00000 -0.00823 -0.00812 7.49374 Y43 4.69583 0.00001 0.00000 -0.00376 -0.00358 4.69225 Z43 2.16125 0.00002 0.00000 0.01059 0.01062 2.17187 X44 7.00858 0.00005 0.00000 -0.00030 -0.00014 7.00844 Y44 0.44169 -0.00009 0.00000 0.00026 0.00044 0.44213 Z44 0.55074 0.00000 0.00000 -0.00472 -0.00469 0.54604 X45 9.74244 -0.00005 0.00000 -0.01111 -0.01102 9.73142 Y45 4.00135 0.00010 0.00000 -0.00618 -0.00599 3.99537 Z45 3.32487 0.00000 0.00000 0.01479 0.01487 3.33974 X46 6.81248 -0.00003 0.00000 -0.01049 -0.01038 6.80210 Y46 6.61829 0.00008 0.00000 -0.00461 -0.00443 6.61386 Z46 2.32976 0.00002 0.00000 0.01534 0.01536 2.34512 X47 9.23989 -0.00005 0.00000 -0.00307 -0.00293 9.23696 Y47 -0.24348 -0.00002 0.00000 -0.00216 -0.00197 -0.24545 Z47 1.72604 -0.00003 0.00000 -0.00090 -0.00083 1.72521 X48 5.96317 -0.00003 0.00000 0.00344 0.00363 5.96680 Y48 -0.97440 -0.00006 0.00000 0.00249 0.00266 -0.97173 Z48 -0.49651 -0.00002 0.00000 -0.01180 -0.01179 -0.50830 X49 10.61159 0.00006 0.00000 -0.00847 -0.00836 10.60322 Y49 1.53001 -0.00007 0.00000 -0.00531 -0.00512 1.52490 Z49 3.11103 0.00002 0.00000 0.00890 0.00900 3.12003 X50 10.80776 0.00001 0.00000 -0.01542 -0.01535 10.79241 Y50 5.37834 0.00005 0.00000 -0.00874 -0.00854 5.36979 Z50 4.40109 0.00003 0.00000 0.02263 0.02273 4.42382 X51 9.92039 0.00003 0.00000 -0.00112 -0.00097 9.91942 Y51 -2.16779 -0.00011 0.00000 -0.00160 -0.00141 -2.16920 Z51 1.56840 -0.00002 0.00000 -0.00544 -0.00535 1.56304 X52 12.36037 0.00000 0.00000 -0.01057 -0.01048 12.34989 Y52 0.97979 -0.00001 0.00000 -0.00707 -0.00687 0.97292 Z52 4.02423 0.00000 0.00000 0.01186 0.01200 4.03623 X53 -0.01518 0.00001 0.00000 -0.00002 0.00021 -0.01497 Y53 3.38672 0.00004 0.00000 0.00015 0.00031 3.38703 Z53 -3.19158 0.00003 0.00000 -0.00388 -0.00399 -3.19557 X54 -0.79336 0.00001 0.00000 0.00170 0.00197 -0.79138 Y54 2.19562 -0.00002 0.00000 0.00000 0.00016 2.19577 Z54 -5.41496 0.00000 0.00000 -0.00456 -0.00468 -5.41964 X55 -1.33805 0.00001 0.00000 -0.00085 -0.00065 -1.33869 Y55 5.51044 -0.00001 0.00000 0.00014 0.00030 5.51074 Z55 -2.34515 -0.00001 0.00000 -0.00514 -0.00528 -2.35043 X56 -2.83545 -0.00001 0.00000 0.00261 0.00291 -2.83254 Y56 3.12097 0.00001 0.00000 -0.00041 -0.00026 3.12071 Z56 -6.78008 -0.00001 0.00000 -0.00635 -0.00652 -6.78660 X57 0.19267 -0.00001 0.00000 0.00254 0.00283 0.19550 Y57 0.51943 0.00001 0.00000 0.00047 0.00063 0.52006 Z57 -6.05781 -0.00002 0.00000 -0.00433 -0.00443 -6.06225 X58 -3.37977 -0.00001 0.00000 0.00006 0.00029 -3.37947 Y58 6.42888 0.00002 0.00000 -0.00021 -0.00006 6.42881 Z58 -3.70644 0.00001 0.00000 -0.00697 -0.00715 -3.71359 X59 -0.82143 0.00001 0.00000 -0.00216 -0.00199 -0.82342 Y59 6.40439 0.00001 0.00000 0.00042 0.00058 6.40497 Z59 -0.57637 0.00003 0.00000 -0.00477 -0.00489 -0.58126 X60 -4.13539 0.00000 0.00000 0.00171 0.00199 -4.13340 Y60 5.23873 -0.00003 0.00000 -0.00055 -0.00041 5.23832 Z60 -5.92773 -0.00003 0.00000 -0.00752 -0.00771 -5.93544 X61 -3.41999 -0.00001 0.00000 0.00404 0.00438 -3.41561 Y61 2.17798 -0.00002 0.00000 -0.00068 -0.00053 2.17745 Z61 -8.50153 -0.00003 0.00000 -0.00683 -0.00701 -8.50854 X62 -4.40482 0.00000 0.00000 -0.00057 -0.00036 -4.40518 Y62 8.06303 0.00000 0.00000 -0.00020 -0.00006 8.06297 Z62 -3.01845 0.00000 0.00000 -0.00799 -0.00819 -3.02663 X63 -5.74031 -0.00001 0.00000 0.00234 0.00264 -5.73767 Y63 5.95361 0.00000 0.00000 -0.00092 -0.00078 5.95283 Z63 -6.98031 -0.00002 0.00000 -0.00885 -0.00907 -6.98939 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.022734 0.001800 NO RMS Displacement 0.005182 0.001200 NO Predicted change in Energy=-1.177597D-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 1.183419 2.304943 -0.728055 2 8 0 1.940909 2.503236 0.457929 3 6 0 -0.168915 1.773729 -0.238518 4 8 0 -0.019073 1.680030 1.155907 5 6 0 -1.923896 -0.048634 -0.249744 6 8 0 -2.535173 -1.041247 -1.041131 7 6 0 -2.964470 1.073857 -0.241443 8 8 0 -3.521830 0.950893 -1.538957 9 6 0 -2.419615 2.465147 0.009562 10 8 0 -1.163666 2.707656 -0.606332 11 6 0 0.489221 3.999703 1.707477 12 6 0 1.692444 2.071864 2.794902 13 6 0 1.026452 2.582959 1.537004 14 6 0 -3.576100 -0.438350 -1.826417 15 6 0 -4.907715 -1.031855 -1.385188 16 6 0 -3.302096 -0.637808 -3.302428 17 1 0 1.696978 1.578439 -1.355141 18 1 0 1.036490 3.240005 -1.273098 19 1 0 -1.753924 -0.438100 0.752679 20 1 0 -3.728857 0.865769 0.518700 21 1 0 -3.106590 3.207025 -0.396197 22 1 0 -2.335787 2.617793 1.089780 23 1 0 -0.260910 4.016823 2.500747 24 1 0 0.028405 4.354155 0.785711 25 1 0 1.306906 4.669002 1.981240 26 1 0 0.965704 2.024798 3.607564 27 1 0 2.494224 2.751999 3.086250 28 1 0 2.120253 1.081167 2.637591 29 1 0 -4.898166 -2.113678 -1.533107 30 1 0 -5.723253 -0.603669 -1.971758 31 1 0 -5.086378 -0.830757 -0.326913 32 1 0 -3.324410 -1.702919 -3.542230 33 1 0 -2.317589 -0.233592 -3.533039 34 1 0 -4.065591 -0.130627 -3.896438 35 8 0 -0.478403 0.430851 -2.172138 36 6 0 2.043656 -1.960826 0.083996 37 6 0 1.156667 -1.248880 0.860869 38 6 0 -0.591092 0.426270 -0.855634 39 8 0 0.446747 -0.576374 -0.890548 40 1 0 1.442263 -0.268313 1.214120 41 1 0 1.803702 -2.998572 -0.133749 42 6 0 3.253747 -1.465733 -0.518293 43 6 0 4.000494 -2.341708 -1.323544 44 6 0 3.712106 -0.148147 -0.338863 45 6 0 5.170294 -1.917232 -1.933032 46 1 0 3.652354 -3.358897 -1.466768 47 6 0 4.877084 0.271645 -0.954542 48 1 0 3.153666 0.557860 0.264962 49 6 0 5.608654 -0.609596 -1.750397 50 1 0 5.738395 -2.601354 -2.551541 51 1 0 5.220277 1.290191 -0.817058 52 1 0 6.521661 -0.273900 -2.228344 53 6 0 0.048340 -1.882865 1.592394 54 6 0 -0.360372 -1.325476 2.806322 55 6 0 -0.636368 -2.993866 1.091886 56 6 0 -1.422741 -1.874172 3.513297 57 1 0 0.149274 -0.448727 3.188760 58 6 0 -1.698626 -3.538826 1.797052 59 1 0 -0.365915 -3.410091 0.128367 60 6 0 -2.095449 -2.981550 3.009657 61 1 0 -1.729836 -1.431375 4.453659 62 1 0 -2.229491 -4.392739 1.392599 63 1 0 -2.930678 -3.405636 3.554879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709910 0.1128437 0.1026596 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 3819.5430035851 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 = 3819.4788914574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000110 0.000296 Ang= -0.04 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= 44953923. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3849. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 3854 146. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3849. Iteration 1 A^-1*A deviation from orthogonality is 3.58D-15 for 3845 132. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629517 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000233 0.000000543 0.000007490 2 8 0.000008936 -0.000001921 0.000005388 3 6 -0.000003397 0.000005858 0.000009514 4 8 0.000001345 -0.000002797 -0.000008141 5 6 0.000001378 -0.000001340 -0.000002250 6 8 -0.000003034 -0.000000071 -0.000002554 7 6 0.000000703 -0.000001303 -0.000000860 8 8 -0.000005188 -0.000001025 0.000002185 9 6 0.000001338 0.000004099 0.000003971 10 8 -0.000003795 -0.000005672 0.000006372 11 6 0.000007074 -0.000000142 0.000002881 12 6 0.000008163 -0.000001533 0.000002113 13 6 -0.000002059 -0.000002438 0.000001852 14 6 0.000000126 0.000000551 -0.000004024 15 6 -0.000000700 -0.000000628 -0.000004755 16 6 0.000000526 0.000002283 -0.000002369 17 1 0.000001213 0.000004004 0.000008868 18 1 -0.000000960 -0.000001558 0.000006145 19 1 -0.000000470 -0.000000461 -0.000004143 20 1 -0.000001246 -0.000002460 -0.000001541 21 1 -0.000004138 -0.000005637 0.000004060 22 1 0.000000335 -0.000001811 -0.000004444 23 1 -0.000007233 -0.000003693 -0.000007684 24 1 -0.000004368 -0.000004899 0.000012534 25 1 0.000005196 -0.000001041 0.000000492 26 1 -0.000007319 -0.000002378 -0.000009085 27 1 0.000007474 -0.000004246 -0.000002162 28 1 0.000006151 0.000002724 0.000001712 29 1 -0.000000478 -0.000000888 -0.000002927 30 1 -0.000001133 -0.000000728 -0.000001043 31 1 -0.000000612 -0.000001108 -0.000001375 32 1 -0.000001174 0.000003549 -0.000002099 33 1 0.000000237 0.000002563 -0.000002504 34 1 -0.000002774 0.000000244 0.000000821 35 8 -0.000020250 -0.000016927 0.000016141 36 6 -0.000075539 -0.000021789 -0.000037013 37 6 0.000048571 0.000063832 0.000065425 38 6 0.000009365 0.000013087 0.000014993 39 8 0.000017509 0.000019836 -0.000045044 40 1 0.000005949 0.000045542 0.000002896 41 1 0.000018030 -0.000108970 -0.000026410 42 6 -0.000001153 -0.000049015 -0.000009651 43 6 0.000012066 0.000009449 0.000001370 44 6 -0.000026959 0.000057888 0.000004672 45 6 0.000022856 -0.000060693 0.000001724 46 1 0.000017575 -0.000043635 -0.000005739 47 6 0.000005330 -0.000007590 0.000009866 48 1 0.000002541 0.000018755 -0.000005154 49 6 -0.000022730 0.000068950 0.000005630 50 1 0.000002782 -0.000014547 -0.000000924 51 1 -0.000020763 0.000062798 0.000006500 52 1 -0.000002237 0.000011201 0.000007061 53 6 -0.000001362 -0.000022486 -0.000016169 54 6 -0.000003399 0.000003436 0.000003020 55 6 -0.000006245 0.000007432 -0.000000408 56 6 0.000009692 -0.000013951 -0.000001602 57 1 0.000001254 -0.000001215 -0.000001465 58 6 0.000003086 -0.000010144 -0.000007412 59 1 -0.000005605 -0.000002754 -0.000012313 60 6 0.000001001 0.000009566 0.000008638 61 1 0.000006061 0.000001396 0.000007351 62 1 -0.000002451 0.000004099 -0.000000942 63 1 0.000005142 -0.000000192 0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108970 RMS 0.000018543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13239 0.00013 0.00024 0.00038 0.00048 Eigenvalues --- 0.00066 0.00075 0.00091 0.00110 0.00127 Eigenvalues --- 0.00153 0.00171 0.00182 0.00196 0.00244 Eigenvalues --- 0.00271 0.00297 0.00403 0.00451 0.00475 Eigenvalues --- 0.00631 0.00803 0.00821 0.00847 0.00881 Eigenvalues --- 0.01113 0.01179 0.01458 0.01478 0.01512 Eigenvalues --- 0.01575 0.01706 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03202 Eigenvalues --- 0.03304 0.03414 0.03552 0.03815 0.04214 Eigenvalues --- 0.04508 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07508 0.07676 0.07812 0.08107 Eigenvalues --- 0.08698 0.08718 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10335 0.10355 0.10397 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12313 0.12975 0.13153 Eigenvalues --- 0.13212 0.13869 0.14575 0.14744 0.15662 Eigenvalues --- 0.16311 0.17743 0.17922 0.18384 0.18461 Eigenvalues --- 0.18631 0.19766 0.20026 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23357 0.23802 0.24576 0.24910 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34382 0.35587 0.37627 0.37768 0.40864 Eigenvalues --- 0.41536 0.42898 0.44288 0.44820 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56904 Eigenvalues --- 0.57010 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64538 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78663 0.79289 0.79400 0.81025 0.81131 Eigenvalues --- 0.83078 0.83594 0.83907 0.84945 0.85354 Eigenvalues --- 0.85709 0.85880 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90106 0.91530 0.93547 0.95164 Eigenvalues --- 0.98583 1.02069 1.02731 1.02906 1.10564 Eigenvalues --- 1.11100 1.13612 1.14151 1.25978 1.30382 Eigenvalues --- 1.30584 1.30831 1.33602 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69384 -0.31431 -0.31064 -0.24493 0.22313 X37 X35 Z38 Y37 Z36 1 0.21910 0.21525 -0.20188 0.19360 -0.12565 RFO step: Lambda0=1.334671074D-08 Lambda=-3.18096446D-07. Linear search not attempted -- option 19 set. TrRot= 0.000005 0.000002 0.000025 -0.000001 0.000007 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32761 0.00000 0.00000 0.00092 0.00092 2.32853 Y1 -4.23416 0.00000 0.00000 0.00057 0.00057 -4.23360 Z1 1.58851 0.00001 0.00000 0.00063 0.00063 1.58915 X2 3.74205 0.00001 0.00000 0.00054 0.00053 3.74258 Y2 -4.70423 0.00000 0.00000 -0.00022 -0.00023 -4.70446 Z2 -0.64549 0.00001 0.00000 0.00052 0.00052 -0.64497 X3 -0.25637 0.00000 0.00000 0.00057 0.00057 -0.25580 Y3 -3.32991 0.00001 0.00000 -0.00024 -0.00024 -3.33015 Z3 0.64001 0.00001 0.00000 0.00076 0.00079 0.64080 X4 -0.00470 0.00000 0.00000 0.00017 0.00015 -0.00455 Y4 -3.29192 0.00000 0.00000 -0.00090 -0.00090 -3.29282 Z4 -2.00393 -0.00001 0.00000 0.00069 0.00071 -2.00321 X5 -3.63769 0.00000 0.00000 0.00011 0.00012 -3.63757 Y5 0.04783 0.00000 0.00000 -0.00102 -0.00101 0.04682 Z5 0.51237 0.00000 0.00000 -0.00078 -0.00073 0.51164 X6 -4.81256 0.00000 0.00000 -0.00028 -0.00026 -4.81282 Y6 1.98080 0.00000 0.00000 -0.00034 -0.00033 1.98048 Z6 1.91690 0.00000 0.00000 -0.00207 -0.00201 1.91489 X7 -5.56319 0.00000 0.00000 0.00043 0.00044 -5.56276 Y7 -2.10713 0.00000 0.00000 -0.00126 -0.00124 -2.10838 Z7 0.63514 0.00000 0.00000 0.00048 0.00054 0.63569 X8 -6.59456 -0.00001 0.00000 0.00035 0.00037 -6.59419 Y8 -1.76065 0.00000 0.00000 0.00009 0.00011 -1.76054 Z8 3.08292 0.00000 0.00000 0.00027 0.00034 3.08326 X9 -4.48854 0.00000 0.00000 0.00076 0.00075 -4.48779 Y9 -4.73876 0.00000 0.00000 -0.00133 -0.00132 -4.74007 Z9 0.29269 0.00000 0.00000 0.00194 0.00200 0.29469 X10 -2.09456 0.00000 0.00000 0.00105 0.00105 -2.09350 Y10 -5.08867 -0.00001 0.00000 -0.00039 -0.00039 -5.08906 Z10 1.45202 0.00001 0.00000 0.00162 0.00166 1.45368 X11 1.02842 0.00001 0.00000 0.00065 0.00061 1.02903 Y11 -7.70733 0.00000 0.00000 -0.00095 -0.00095 -7.70828 Z11 -2.81715 0.00000 0.00000 0.00136 0.00138 -2.81577 X12 3.21005 0.00001 0.00000 -0.00014 -0.00018 3.20987 Y12 -4.14050 0.00000 0.00000 -0.00098 -0.00099 -4.14149 Z12 -5.09378 0.00000 0.00000 0.00041 0.00042 -5.09337 X13 1.99558 0.00000 0.00000 0.00030 0.00027 1.99585 Y13 -4.99811 0.00000 0.00000 -0.00077 -0.00077 -4.99888 Z13 -2.65312 0.00000 0.00000 0.00077 0.00079 -2.65233 X14 -6.74156 0.00000 0.00000 -0.00022 -0.00019 -6.74176 Y14 0.88805 0.00000 0.00000 0.00034 0.00036 0.88841 Z14 3.48355 0.00000 0.00000 -0.00154 -0.00147 3.48208 X15 -9.28768 0.00000 0.00000 -0.00037 -0.00034 -9.28802 Y15 1.91554 0.00000 0.00000 -0.00082 -0.00079 1.91475 Z15 2.61933 0.00000 0.00000 -0.00247 -0.00238 2.61694 X16 -6.20144 0.00000 0.00000 -0.00053 -0.00048 -6.20192 Y16 1.42640 0.00000 0.00000 0.00246 0.00249 1.42888 Z16 6.24192 0.00000 0.00000 -0.00190 -0.00184 6.24008 X17 3.28419 0.00000 0.00000 0.00095 0.00096 3.28515 Y17 -2.78080 0.00000 0.00000 0.00120 0.00119 -2.77961 Z17 2.68562 0.00001 0.00000 -0.00018 -0.00018 2.68544 X18 2.09480 0.00000 0.00000 0.00138 0.00139 2.09619 Y18 -5.94707 0.00000 0.00000 0.00103 0.00103 -5.94605 Z18 2.71635 0.00001 0.00000 0.00145 0.00146 2.71780 X19 -3.35081 0.00000 0.00000 0.00021 0.00020 -3.35060 Y19 0.68499 0.00000 0.00000 -0.00218 -0.00216 0.68283 Z19 -1.42281 0.00000 0.00000 -0.00116 -0.00111 -1.42392 X20 -7.03013 0.00000 0.00000 0.00039 0.00038 -7.02975 Y20 -1.81984 0.00000 0.00000 -0.00233 -0.00231 -1.82215 Z20 -0.80365 0.00000 0.00000 0.00032 0.00039 -0.80326 X21 -5.75143 0.00000 0.00000 0.00109 0.00109 -5.75034 Y21 -6.12051 -0.00001 0.00000 -0.00099 -0.00097 -6.12148 Z21 1.14975 0.00000 0.00000 0.00304 0.00311 1.15286 X22 -4.34636 0.00000 0.00000 0.00037 0.00035 -4.34601 Y22 -5.13537 0.00000 0.00000 -0.00255 -0.00254 -5.13791 Z22 -1.73160 0.00000 0.00000 0.00214 0.00219 -1.72940 X23 -0.40411 -0.00001 0.00000 0.00056 0.00052 -0.40359 Y23 -7.84783 0.00000 0.00000 -0.00153 -0.00152 -7.84936 Z23 -4.29559 -0.00001 0.00000 0.00144 0.00146 -4.29413 X24 0.18916 0.00000 0.00000 0.00086 0.00083 0.18999 Y24 -8.29696 0.00000 0.00000 -0.00075 -0.00074 -8.29770 Z24 -1.03134 0.00001 0.00000 0.00158 0.00161 -1.02973 X25 2.59196 0.00001 0.00000 0.00085 0.00081 2.59277 Y25 -8.96966 0.00000 0.00000 -0.00077 -0.00078 -8.97044 Z25 -3.28285 0.00000 0.00000 0.00151 0.00152 -3.28133 X26 1.81900 -0.00001 0.00000 -0.00047 -0.00052 1.81849 Y26 -4.16110 0.00000 0.00000 -0.00112 -0.00112 -4.16222 Z26 -6.61593 -0.00001 0.00000 0.00066 0.00068 -6.61526 X27 4.74358 0.00001 0.00000 -0.00018 -0.00023 4.74335 Y27 -5.42565 0.00000 0.00000 -0.00097 -0.00098 -5.42663 Z27 -5.59119 0.00000 0.00000 0.00019 0.00018 -5.59101 X28 3.98563 0.00001 0.00000 -0.00014 -0.00017 3.98546 Y28 -2.24025 0.00000 0.00000 -0.00093 -0.00094 -2.24119 Z28 -4.90834 0.00000 0.00000 0.00011 0.00011 -4.90823 X29 -9.30580 0.00000 0.00000 -0.00075 -0.00071 -9.30650 Y29 3.97210 0.00000 0.00000 -0.00069 -0.00066 3.97144 Z29 2.78690 0.00000 0.00000 -0.00416 -0.00407 2.78283 X30 -10.80118 0.00000 0.00000 -0.00026 -0.00023 -10.80140 Y30 1.13977 0.00000 0.00000 -0.00015 -0.00011 1.13965 Z30 3.78810 0.00000 0.00000 -0.00189 -0.00179 3.78631 X31 -9.63922 0.00000 0.00000 -0.00024 -0.00022 -9.63945 Y31 1.42059 0.00000 0.00000 -0.00248 -0.00245 1.41814 Z31 0.64721 0.00000 0.00000 -0.00207 -0.00198 0.64523 X32 -6.27730 0.00000 0.00000 -0.00130 -0.00124 -6.27854 Y32 3.45980 0.00000 0.00000 0.00269 0.00271 3.46251 Z32 6.58527 0.00000 0.00000 -0.00340 -0.00333 6.58194 X33 -4.32218 0.00000 0.00000 -0.00027 -0.00022 -4.32240 Y33 0.72211 0.00000 0.00000 0.00351 0.00353 0.72564 Z33 6.69692 0.00000 0.00000 -0.00137 -0.00132 6.69560 X34 -7.61361 0.00000 0.00000 -0.00022 -0.00016 -7.61377 Y34 0.50418 0.00000 0.00000 0.00281 0.00283 0.50701 Z34 7.43171 0.00000 0.00000 -0.00127 -0.00119 7.43052 X35 -0.85078 -0.00002 0.00000 -0.00046 -0.00043 -0.85121 Y35 -0.60758 -0.00002 0.00000 0.00055 0.00055 -0.60703 Z35 4.15700 0.00002 0.00000 -0.00003 0.00000 4.15701 X36 3.78223 -0.00008 0.00000 -0.00065 -0.00064 3.78159 Y36 3.75978 -0.00002 0.00000 -0.00055 -0.00056 3.75922 Z36 -0.40154 -0.00004 0.00000 0.00057 0.00057 -0.40097 X37 2.11659 0.00005 0.00000 -0.00020 -0.00020 2.11640 Y37 2.30534 0.00006 0.00000 0.00062 0.00061 2.30595 Z37 -1.77453 0.00007 0.00000 -0.00055 -0.00054 -1.77508 X38 -1.09031 0.00001 0.00000 0.00004 0.00005 -1.09026 Y38 -0.73886 0.00001 0.00000 -0.00013 -0.00013 -0.73899 Z38 1.67504 0.00001 0.00000 -0.00004 0.00000 1.67504 X39 0.83489 0.00002 0.00000 -0.00024 -0.00022 0.83467 Y39 1.19265 0.00002 0.00000 0.00015 0.00015 1.19280 Z39 1.61488 -0.00005 0.00000 -0.00003 -0.00001 1.61487 X40 2.68453 0.00001 0.00000 0.00005 0.00004 2.68457 Y40 0.42894 0.00005 0.00000 0.00114 0.00114 0.43008 Z40 -2.34645 0.00000 0.00000 -0.00165 -0.00165 -2.34809 X41 3.29573 0.00002 0.00000 -0.00127 -0.00125 3.29448 Y41 5.73166 -0.00011 0.00000 -0.00135 -0.00136 5.73030 Z41 -0.09219 -0.00003 0.00000 0.00229 0.00229 -0.08990 X42 6.09843 0.00000 0.00000 -0.00023 -0.00021 6.09822 Y42 2.93034 -0.00005 0.00000 -0.00060 -0.00062 2.92972 Z42 0.75912 -0.00001 0.00000 -0.00024 -0.00025 0.75887 X43 7.49374 0.00001 0.00000 -0.00098 -0.00095 7.49279 Y43 4.69225 0.00001 0.00000 -0.00153 -0.00155 4.69070 Z43 2.17187 0.00000 0.00000 0.00161 0.00159 2.17346 X44 7.00844 -0.00003 0.00000 0.00093 0.00094 7.00939 Y44 0.44213 0.00006 0.00000 0.00033 0.00032 0.44244 Z44 0.54604 0.00000 0.00000 -0.00283 -0.00285 0.54319 X45 9.73142 0.00002 0.00000 -0.00086 -0.00082 9.73060 Y45 3.99537 -0.00006 0.00000 -0.00173 -0.00176 3.99361 Z45 3.33974 0.00000 0.00000 0.00123 0.00119 3.34093 X46 6.80210 0.00002 0.00000 -0.00173 -0.00169 6.80041 Y46 6.61386 -0.00004 0.00000 -0.00212 -0.00214 6.61172 Z46 2.34512 -0.00001 0.00000 0.00347 0.00345 2.34857 X47 9.23696 0.00001 0.00000 0.00113 0.00115 9.23811 Y47 -0.24545 -0.00001 0.00000 0.00016 0.00014 -0.24532 Z47 1.72521 0.00001 0.00000 -0.00333 -0.00336 1.72185 X48 5.96680 0.00000 0.00000 0.00166 0.00166 5.96845 Y48 -0.97173 0.00002 0.00000 0.00109 0.00108 -0.97065 Z48 -0.50830 -0.00001 0.00000 -0.00442 -0.00444 -0.51274 X49 10.60322 -0.00002 0.00000 0.00023 0.00026 10.60348 Y49 1.52490 0.00007 0.00000 -0.00088 -0.00091 1.52399 Z49 3.12003 0.00001 0.00000 -0.00126 -0.00131 3.11872 X50 10.79241 0.00000 0.00000 -0.00154 -0.00149 10.79092 Y50 5.36979 -0.00001 0.00000 -0.00252 -0.00255 5.36725 Z50 4.42382 0.00000 0.00000 0.00281 0.00276 4.42658 X51 9.91942 -0.00002 0.00000 0.00203 0.00204 9.92146 Y51 -2.16920 0.00006 0.00000 0.00087 0.00085 -2.16836 Z51 1.56304 0.00001 0.00000 -0.00541 -0.00546 1.55759 X52 12.34989 0.00000 0.00000 0.00031 0.00034 12.35023 Y52 0.97292 0.00001 0.00000 -0.00106 -0.00109 0.97182 Z52 4.03623 0.00001 0.00000 -0.00153 -0.00159 4.03464 X53 -0.01497 0.00000 0.00000 -0.00050 -0.00051 -0.01548 Y53 3.38703 -0.00002 0.00000 0.00096 0.00096 3.38799 Z53 -3.19557 -0.00002 0.00000 0.00029 0.00032 -3.19525 X54 -0.79138 0.00000 0.00000 -0.00090 -0.00092 -0.79231 Y54 2.19577 0.00000 0.00000 0.00166 0.00167 2.19744 Z54 -5.41964 0.00000 0.00000 0.00009 0.00012 -5.41952 X55 -1.33869 -0.00001 0.00000 -0.00021 -0.00020 -1.33890 Y55 5.51074 0.00001 0.00000 0.00083 0.00084 5.51158 Z55 -2.35043 0.00000 0.00000 0.00112 0.00115 -2.34928 X56 -2.83254 0.00001 0.00000 -0.00089 -0.00092 -2.83346 Y56 3.12071 -0.00001 0.00000 0.00239 0.00240 3.12311 Z56 -6.78660 0.00000 0.00000 0.00060 0.00064 -6.78595 X57 0.19550 0.00000 0.00000 -0.00114 -0.00117 0.19433 Y57 0.52006 0.00000 0.00000 0.00171 0.00171 0.52177 Z57 -6.06225 0.00000 0.00000 -0.00048 -0.00046 -6.06271 X58 -3.37947 0.00000 0.00000 -0.00018 -0.00018 -3.37966 Y58 6.42881 -0.00001 0.00000 0.00155 0.00157 6.43038 Z58 -3.71359 -0.00001 0.00000 0.00163 0.00168 -3.71192 X59 -0.82342 -0.00001 0.00000 0.00004 0.00006 -0.82336 Y59 6.40497 0.00000 0.00000 0.00027 0.00028 6.40525 Z59 -0.58126 -0.00001 0.00000 0.00128 0.00132 -0.57995 X60 -4.13340 0.00000 0.00000 -0.00047 -0.00049 -4.13389 Y60 5.23832 0.00001 0.00000 0.00239 0.00240 5.24073 Z60 -5.93544 0.00001 0.00000 0.00132 0.00137 -5.93407 X61 -3.41561 0.00001 0.00000 -0.00114 -0.00118 -3.41680 Y61 2.17745 0.00000 0.00000 0.00302 0.00304 2.18049 Z61 -8.50854 0.00001 0.00000 0.00037 0.00042 -8.50812 X62 -4.40518 0.00000 0.00000 0.00012 0.00013 -4.40504 Y62 8.06297 0.00000 0.00000 0.00152 0.00154 8.06451 Z62 -3.02663 0.00000 0.00000 0.00221 0.00227 -3.02437 X63 -5.73767 0.00001 0.00000 -0.00036 -0.00039 -5.73806 Y63 5.95283 0.00000 0.00000 0.00304 0.00306 5.95589 Z63 -6.98939 0.00000 0.00000 0.00163 0.00169 -6.98769 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005456 0.001800 NO RMS Displacement 0.001441 0.001200 NO Predicted change in Energy=-1.467304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184537 2.304596 -0.727591 2 8 0 1.941865 2.502688 0.458547 3 6 0 -0.168137 1.774012 -0.238297 4 8 0 -0.018553 1.680133 1.156158 5 6 0 -1.923855 -0.047510 -0.249327 6 8 0 -2.535590 -1.040082 -1.040397 7 6 0 -2.963966 1.075428 -0.241308 8 8 0 -3.521375 0.952344 -1.538798 9 6 0 -2.418573 2.466567 0.009411 10 8 0 -1.162384 2.708446 -0.606247 11 6 0 0.490614 3.999528 1.708175 12 6 0 1.692893 2.070967 2.795452 13 6 0 1.027284 2.582578 1.537525 14 6 0 -3.576312 -0.436973 -1.825785 15 6 0 -4.908174 -1.029688 -1.384243 16 6 0 -3.302488 -0.637135 -3.301730 17 1 0 1.697929 1.577814 -1.354514 18 1 0 1.038112 3.239670 -1.272763 19 1 0 -1.753958 -0.436766 0.753196 20 1 0 -3.728449 0.867848 0.518874 21 1 0 -3.105167 3.208625 -0.396694 22 1 0 -2.334931 2.619465 1.089614 23 1 0 -0.259568 4.016883 2.501422 24 1 0 0.030016 4.354322 0.786403 25 1 0 1.308590 4.668422 1.982091 26 1 0 0.965958 2.023896 3.607965 27 1 0 2.494835 2.750770 3.087161 28 1 0 2.120438 1.080175 2.637962 29 1 0 -4.899105 -2.111582 -1.531647 30 1 0 -5.723530 -0.601415 -1.971001 31 1 0 -5.086741 -0.828013 -0.326066 32 1 0 -3.325486 -1.702329 -3.541113 33 1 0 -2.317724 -0.233644 -3.532506 34 1 0 -4.065674 -0.129701 -3.895920 35 8 0 -0.478509 0.431434 -2.171982 36 6 0 2.042766 -1.961111 0.083066 37 6 0 1.156223 -1.249836 0.860735 38 6 0 -0.590952 0.426794 -0.855459 39 8 0 0.446471 -0.576270 -0.890721 40 1 0 1.442225 -0.269777 1.214889 41 1 0 1.802186 -2.998249 -0.135920 42 6 0 3.253223 -1.466132 -0.518616 43 6 0 3.999321 -2.341493 -1.325108 44 6 0 3.712579 -0.149290 -0.337391 45 6 0 5.169309 -1.917030 -1.934233 46 1 0 3.650492 -3.358181 -1.469646 47 6 0 4.877784 0.270477 -0.952649 48 1 0 3.154728 0.556220 0.267487 49 6 0 5.608620 -0.610088 -1.749857 50 1 0 5.736850 -2.600639 -2.553780 51 1 0 5.221747 1.288455 -0.813734 52 1 0 6.521764 -0.274387 -2.227532 53 6 0 0.047553 -1.883932 1.591574 54 6 0 -0.361221 -1.327232 2.805779 55 6 0 -0.637304 -2.994481 1.090243 56 6 0 -1.423734 -1.876252 3.512268 57 1 0 0.148539 -0.450796 3.188829 58 6 0 -1.699698 -3.539760 1.794923 59 1 0 -0.366832 -3.410145 0.126511 60 6 0 -2.096521 -2.983247 3.007856 61 1 0 -1.730842 -1.434039 4.452883 62 1 0 -2.230633 -4.393353 1.389861 63 1 0 -2.931810 -3.407631 3.552741 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709914 0.1128546 0.1026488 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 3819.5231902666 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 = 3819.4590815861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000174 0.000007 0.000135 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44930700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3865. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3865 382. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3865. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2961 1279. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629514 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000957 0.000002564 0.000001805 2 8 0.000002372 0.000002672 0.000002740 3 6 0.000002476 0.000000304 0.000000046 4 8 0.000001353 0.000000427 0.000001760 5 6 0.000001773 0.000000034 -0.000001575 6 8 -0.000000277 0.000001337 -0.000004662 7 6 0.000000176 -0.000001945 -0.000001415 8 8 -0.000000924 -0.000001030 -0.000000159 9 6 0.000000274 -0.000000896 0.000000695 10 8 0.000002354 0.000000334 0.000002649 11 6 0.000001645 -0.000001721 0.000003691 12 6 0.000000318 -0.000001329 0.000004339 13 6 0.000002096 0.000000054 0.000002640 14 6 -0.000002352 0.000000737 -0.000002349 15 6 -0.000000640 -0.000000259 -0.000003434 16 6 -0.000001126 0.000002205 -0.000001235 17 1 0.000001236 0.000002173 -0.000000948 18 1 0.000000589 0.000000781 0.000001485 19 1 0.000001042 0.000000027 -0.000001394 20 1 -0.000000461 -0.000000554 -0.000001638 21 1 -0.000000247 -0.000000396 0.000000941 22 1 0.000001382 -0.000000938 -0.000001517 23 1 0.000002402 -0.000000324 0.000003590 24 1 0.000001440 0.000000940 0.000000582 25 1 -0.000000239 -0.000000089 0.000002616 26 1 0.000000354 -0.000001514 0.000000968 27 1 0.000002512 -0.000002370 0.000001264 28 1 0.000001181 -0.000000850 0.000001068 29 1 -0.000000376 0.000000992 -0.000001701 30 1 -0.000002199 -0.000000720 -0.000000525 31 1 -0.000000385 -0.000001043 -0.000003825 32 1 -0.000000955 0.000001946 -0.000000746 33 1 -0.000000808 0.000001204 -0.000000282 34 1 -0.000002440 0.000000157 0.000000137 35 8 0.000001254 0.000005176 -0.000000353 36 6 0.000001278 -0.000002556 0.000001859 37 6 -0.000008301 -0.000004605 -0.000005938 38 6 -0.000001499 -0.000000749 -0.000003441 39 8 -0.000001100 0.000000176 0.000006951 40 1 0.000000566 -0.000012905 -0.000001346 41 1 -0.000000756 0.000021160 -0.000000835 42 6 0.000000199 0.000004304 -0.000001411 43 6 -0.000000645 0.000006139 0.000004568 44 6 0.000004183 -0.000002964 0.000006286 45 6 -0.000002605 0.000011164 -0.000000861 46 1 -0.000001170 0.000005589 0.000000912 47 6 -0.000006966 0.000000019 -0.000002490 48 1 -0.000010314 -0.000015906 -0.000004760 49 6 0.000003866 0.000003075 0.000011030 50 1 0.000002453 0.000007891 0.000005051 51 1 0.000000659 -0.000010219 0.000000921 52 1 0.000000189 0.000002569 0.000002137 53 6 0.000000715 0.000001967 -0.000000023 54 6 0.000000081 -0.000003272 -0.000003370 55 6 -0.000000512 -0.000001956 -0.000004957 56 6 0.000000931 -0.000002304 -0.000001933 57 1 -0.000000298 -0.000000996 0.000000504 58 6 0.000000417 -0.000001733 -0.000002459 59 1 0.000000804 0.000000186 -0.000000450 60 6 0.000000525 -0.000004904 -0.000005307 61 1 0.000000085 -0.000002474 -0.000001517 62 1 0.000000490 -0.000002055 -0.000002679 63 1 0.000000968 -0.000002732 -0.000001698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021160 RMS 0.000003563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13242 0.00017 0.00024 0.00038 0.00048 Eigenvalues --- 0.00061 0.00073 0.00091 0.00112 0.00127 Eigenvalues --- 0.00155 0.00171 0.00182 0.00195 0.00243 Eigenvalues --- 0.00270 0.00297 0.00403 0.00452 0.00474 Eigenvalues --- 0.00631 0.00803 0.00825 0.00848 0.00882 Eigenvalues --- 0.01113 0.01179 0.01458 0.01478 0.01512 Eigenvalues --- 0.01575 0.01707 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03202 Eigenvalues --- 0.03304 0.03414 0.03552 0.03815 0.04215 Eigenvalues --- 0.04508 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08107 Eigenvalues --- 0.08698 0.08719 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10336 0.10356 0.10397 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12314 0.12975 0.13155 Eigenvalues --- 0.13212 0.13869 0.14575 0.14744 0.15663 Eigenvalues --- 0.16312 0.17746 0.17928 0.18385 0.18462 Eigenvalues --- 0.18631 0.19766 0.20026 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23357 0.23802 0.24577 0.24910 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34384 0.35587 0.37627 0.37768 0.40864 Eigenvalues --- 0.41536 0.42898 0.44288 0.44820 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56904 Eigenvalues --- 0.57011 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64538 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78663 0.79289 0.79400 0.81025 0.81131 Eigenvalues --- 0.83078 0.83594 0.83907 0.84945 0.85354 Eigenvalues --- 0.85709 0.85880 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90106 0.91530 0.93547 0.95164 Eigenvalues --- 0.98583 1.02069 1.02731 1.02906 1.10564 Eigenvalues --- 1.11100 1.13613 1.14151 1.25981 1.30382 Eigenvalues --- 1.30585 1.30831 1.33603 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69386 -0.31434 -0.31058 -0.24506 0.22311 X37 X35 Z38 Y37 Z36 1 0.21916 0.21519 -0.20184 0.19362 -0.12530 RFO step: Lambda0=1.950763162D-10 Lambda=-4.45314218D-08. Linear search not attempted -- option 19 set. TrRot= 0.000016 0.000023 -0.000029 0.000001 -0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32853 0.00000 0.00000 0.00028 0.00030 2.32883 Y1 -4.23360 0.00000 0.00000 0.00038 0.00040 -4.23319 Z1 1.58915 0.00000 0.00000 -0.00033 -0.00035 1.58879 X2 3.74258 0.00000 0.00000 0.00015 0.00017 3.74275 Y2 -4.70446 0.00000 0.00000 0.00025 0.00028 -4.70418 Z2 -0.64497 0.00000 0.00000 -0.00039 -0.00041 -0.64538 X3 -0.25580 0.00000 0.00000 0.00021 0.00023 -0.25556 Y3 -3.33015 0.00000 0.00000 0.00029 0.00031 -3.32984 Z3 0.64080 0.00000 0.00000 -0.00023 -0.00026 0.64054 X4 -0.00455 0.00000 0.00000 0.00010 0.00013 -0.00442 Y4 -3.29282 0.00000 0.00000 0.00023 0.00025 -3.29256 Z4 -2.00321 0.00000 0.00000 -0.00024 -0.00027 -2.00348 X5 -3.63757 0.00000 0.00000 0.00006 0.00007 -3.63750 Y5 0.04682 0.00000 0.00000 0.00020 0.00022 0.04704 Z5 0.51164 0.00000 0.00000 0.00003 0.00000 0.51164 X6 -4.81282 0.00000 0.00000 0.00002 0.00003 -4.81278 Y6 1.98048 0.00000 0.00000 0.00002 0.00004 1.98051 Z6 1.91489 0.00000 0.00000 0.00027 0.00023 1.91512 X7 -5.56276 0.00000 0.00000 0.00017 0.00019 -5.56257 Y7 -2.10838 0.00000 0.00000 0.00007 0.00009 -2.10829 Z7 0.63569 0.00000 0.00000 -0.00002 -0.00006 0.63563 X8 -6.59419 0.00000 0.00000 0.00028 0.00030 -6.59390 Y8 -1.76054 0.00000 0.00000 -0.00017 -0.00016 -1.76070 Z8 3.08326 0.00000 0.00000 0.00006 0.00002 3.08328 X9 -4.48779 0.00000 0.00000 0.00029 0.00031 -4.48748 Y9 -4.74007 0.00000 0.00000 0.00015 0.00016 -4.73991 Z9 0.29469 0.00000 0.00000 -0.00019 -0.00022 0.29446 X10 -2.09350 0.00000 0.00000 0.00029 0.00031 -2.09319 Y10 -5.08906 0.00000 0.00000 0.00025 0.00027 -5.08879 Z10 1.45368 0.00000 0.00000 -0.00015 -0.00019 1.45349 X11 1.02903 0.00000 0.00000 -0.00006 -0.00003 1.02900 Y11 -7.70828 0.00000 0.00000 0.00015 0.00017 -7.70811 Z11 -2.81577 0.00000 0.00000 0.00002 -0.00001 -2.81578 X12 3.20987 0.00000 0.00000 -0.00013 -0.00009 3.20978 Y12 -4.14149 0.00000 0.00000 -0.00009 -0.00006 -4.14155 Z12 -5.09337 0.00000 0.00000 -0.00039 -0.00042 -5.09378 X13 1.99585 0.00000 0.00000 0.00001 0.00004 1.99590 Y13 -4.99888 0.00000 0.00000 0.00013 0.00016 -4.99873 Z13 -2.65233 0.00000 0.00000 -0.00026 -0.00028 -2.65262 X14 -6.74176 0.00000 0.00000 0.00019 0.00020 -6.74156 Y14 0.88841 0.00000 0.00000 -0.00022 -0.00021 0.88820 Z14 3.48208 0.00000 0.00000 0.00032 0.00028 3.48236 X15 -9.28802 0.00000 0.00000 0.00007 0.00008 -9.28794 Y15 1.91475 0.00000 0.00000 -0.00026 -0.00025 1.91450 Z15 2.61694 0.00000 0.00000 0.00060 0.00056 2.61750 X16 -6.20192 0.00000 0.00000 0.00034 0.00035 -6.20157 Y16 1.42888 0.00000 0.00000 -0.00048 -0.00047 1.42842 Z16 6.24008 0.00000 0.00000 0.00035 0.00031 6.24039 X17 3.28515 0.00000 0.00000 0.00032 0.00033 3.28549 Y17 -2.77961 0.00000 0.00000 0.00048 0.00051 -2.77910 Z17 2.68544 0.00000 0.00000 -0.00050 -0.00053 2.68491 X18 2.09619 0.00000 0.00000 0.00039 0.00042 2.09660 Y18 -5.94605 0.00000 0.00000 0.00046 0.00048 -5.94556 Z18 2.71780 0.00000 0.00000 -0.00019 -0.00022 2.71759 X19 -3.35060 0.00000 0.00000 -0.00011 -0.00009 -3.35069 Y19 0.68283 0.00000 0.00000 0.00039 0.00041 0.68324 Z19 -1.42392 0.00000 0.00000 0.00007 0.00003 -1.42389 X20 -7.02975 0.00000 0.00000 0.00009 0.00011 -7.02965 Y20 -1.82215 0.00000 0.00000 0.00009 0.00010 -1.82205 Z20 -0.80326 0.00000 0.00000 0.00006 0.00002 -0.80324 X21 -5.75034 0.00000 0.00000 0.00035 0.00037 -5.74997 Y21 -6.12148 0.00000 0.00000 0.00004 0.00005 -6.12143 Z21 1.15286 0.00000 0.00000 -0.00027 -0.00031 1.15255 X22 -4.34601 0.00000 0.00000 0.00035 0.00038 -4.34563 Y22 -5.13791 0.00000 0.00000 0.00026 0.00028 -5.13764 Z22 -1.72940 0.00000 0.00000 -0.00021 -0.00025 -1.72965 X23 -0.40359 0.00000 0.00000 -0.00022 -0.00018 -0.40377 Y23 -7.84936 0.00000 0.00000 0.00011 0.00013 -7.84923 Z23 -4.29413 0.00000 0.00000 0.00019 0.00016 -4.29397 X24 0.18999 0.00000 0.00000 0.00011 0.00014 0.19013 Y24 -8.29770 0.00000 0.00000 0.00029 0.00031 -8.29739 Z24 -1.02973 0.00000 0.00000 0.00013 0.00010 -1.02963 X25 2.59277 0.00000 0.00000 -0.00016 -0.00012 2.59265 Y25 -8.97044 0.00000 0.00000 0.00007 0.00009 -8.97034 Z25 -3.28133 0.00000 0.00000 -0.00007 -0.00009 -3.28142 X26 1.81849 0.00000 0.00000 -0.00021 -0.00018 1.81831 Y26 -4.16222 0.00000 0.00000 -0.00024 -0.00022 -4.16244 Z26 -6.61526 0.00000 0.00000 -0.00031 -0.00034 -6.61559 X27 4.74335 0.00000 0.00000 -0.00016 -0.00012 4.74323 Y27 -5.42663 0.00000 0.00000 -0.00016 -0.00013 -5.42675 Z27 -5.59101 0.00000 0.00000 -0.00035 -0.00037 -5.59138 X28 3.98546 0.00000 0.00000 -0.00011 -0.00008 3.98538 Y28 -2.24119 0.00000 0.00000 -0.00008 -0.00005 -2.24124 Z28 -4.90823 0.00000 0.00000 -0.00060 -0.00063 -4.90885 X29 -9.30650 0.00000 0.00000 -0.00003 -0.00003 -9.30653 Y29 3.97144 0.00000 0.00000 -0.00027 -0.00027 3.97117 Z29 2.78283 0.00000 0.00000 0.00085 0.00081 2.78364 X30 -10.80140 0.00000 0.00000 0.00018 0.00019 -10.80121 Y30 1.13965 0.00000 0.00000 -0.00048 -0.00048 1.13917 Z30 3.78631 0.00000 0.00000 0.00061 0.00056 3.78687 X31 -9.63945 0.00000 0.00000 -0.00002 0.00000 -9.63945 Y31 1.41814 0.00000 0.00000 -0.00005 -0.00004 1.41809 Z31 0.64523 0.00000 0.00000 0.00056 0.00051 0.64575 X32 -6.27854 0.00000 0.00000 0.00029 0.00029 -6.27825 Y32 3.46251 0.00000 0.00000 -0.00051 -0.00050 3.46201 Z32 6.58194 0.00000 0.00000 0.00059 0.00055 6.58249 X33 -4.32240 0.00000 0.00000 0.00039 0.00040 -4.32200 Y33 0.72564 0.00000 0.00000 -0.00046 -0.00045 0.72519 Z33 6.69560 0.00000 0.00000 0.00017 0.00013 6.69574 X34 -7.61377 0.00000 0.00000 0.00044 0.00044 -7.61332 Y34 0.50701 0.00000 0.00000 -0.00066 -0.00065 0.50636 Z34 7.43052 0.00000 0.00000 0.00034 0.00029 7.43081 X35 -0.85121 0.00000 0.00000 0.00040 0.00042 -0.85080 Y35 -0.60703 0.00001 0.00000 0.00033 0.00036 -0.60667 Z35 4.15701 0.00000 0.00000 -0.00021 -0.00024 4.15676 X36 3.78159 0.00000 0.00000 0.00038 0.00039 3.78198 Y36 3.75922 0.00000 0.00000 0.00009 0.00012 3.75935 Z36 -0.40097 0.00000 0.00000 -0.00095 -0.00097 -0.40194 X37 2.11640 -0.00001 0.00000 0.00007 0.00008 2.11648 Y37 2.30595 0.00000 0.00000 -0.00010 -0.00007 2.30588 Z37 -1.77508 -0.00001 0.00000 -0.00042 -0.00045 -1.77553 X38 -1.09026 0.00000 0.00000 0.00020 0.00022 -1.09004 Y38 -0.73899 0.00000 0.00000 0.00029 0.00031 -0.73868 Z38 1.67504 0.00000 0.00000 -0.00020 -0.00024 1.67481 X39 0.83467 0.00000 0.00000 0.00013 0.00014 0.83481 Y39 1.19280 0.00000 0.00000 0.00032 0.00035 1.19314 Z39 1.61487 0.00001 0.00000 -0.00037 -0.00039 1.61448 X40 2.68457 0.00000 0.00000 -0.00026 -0.00024 2.68433 Y40 0.43008 -0.00001 0.00000 -0.00035 -0.00032 0.42975 Z40 -2.34809 0.00000 0.00000 -0.00005 -0.00007 -2.34816 X41 3.29448 0.00000 0.00000 0.00086 0.00086 3.29535 Y41 5.73030 0.00002 0.00000 0.00042 0.00045 5.73075 Z41 -0.08990 0.00000 0.00000 -0.00177 -0.00179 -0.09169 X42 6.09822 0.00000 0.00000 0.00008 0.00009 6.09831 Y42 2.92972 0.00000 0.00000 0.00001 0.00004 2.92976 Z42 0.75887 0.00000 0.00000 -0.00041 -0.00043 0.75844 X43 7.49279 0.00000 0.00000 0.00005 0.00005 7.49284 Y43 4.69070 0.00001 0.00000 0.00017 0.00020 4.69090 Z43 2.17346 0.00000 0.00000 -0.00052 -0.00054 2.17292 X44 7.00939 0.00000 0.00000 -0.00038 -0.00037 7.00902 Y44 0.44244 0.00000 0.00000 -0.00033 -0.00030 0.44215 Z44 0.54319 0.00001 0.00000 0.00055 0.00053 0.54371 X45 9.73060 0.00000 0.00000 -0.00048 -0.00047 9.73013 Y45 3.99361 0.00001 0.00000 -0.00001 0.00003 3.99364 Z45 3.34093 0.00000 0.00000 0.00038 0.00037 3.34130 X46 6.80041 0.00000 0.00000 0.00038 0.00038 6.80079 Y46 6.61172 0.00001 0.00000 0.00040 0.00044 6.61216 Z46 2.34857 0.00000 0.00000 -0.00125 -0.00127 2.34730 X47 9.23811 -0.00001 0.00000 -0.00090 -0.00089 9.23722 Y47 -0.24532 0.00000 0.00000 -0.00050 -0.00046 -0.24578 Z47 1.72185 0.00000 0.00000 0.00145 0.00143 1.72328 X48 5.96845 -0.00001 0.00000 -0.00037 -0.00035 5.96811 Y48 -0.97065 -0.00002 0.00000 -0.00047 -0.00044 -0.97109 Z48 -0.51274 0.00000 0.00000 0.00061 0.00059 -0.51215 X49 10.60348 0.00000 0.00000 -0.00098 -0.00097 10.60251 Y49 1.52399 0.00000 0.00000 -0.00036 -0.00032 1.52367 Z49 3.11872 0.00001 0.00000 0.00141 0.00139 3.12011 X50 10.79092 0.00000 0.00000 -0.00054 -0.00054 10.79037 Y50 5.36725 0.00001 0.00000 0.00009 0.00013 5.36737 Z50 4.42658 0.00001 0.00000 0.00035 0.00034 4.42692 X51 9.92146 0.00000 0.00000 -0.00128 -0.00127 9.92020 Y51 -2.16836 -0.00001 0.00000 -0.00077 -0.00073 -2.16909 Z51 1.55759 0.00000 0.00000 0.00223 0.00222 1.55981 X52 12.35023 0.00000 0.00000 -0.00142 -0.00141 12.34882 Y52 0.97182 0.00000 0.00000 -0.00052 -0.00047 0.97135 Z52 4.03464 0.00000 0.00000 0.00216 0.00215 4.03679 X53 -0.01548 0.00000 0.00000 0.00006 0.00007 -0.01541 Y53 3.38799 0.00000 0.00000 -0.00005 -0.00003 3.38796 Z53 -3.19525 0.00000 0.00000 -0.00040 -0.00043 -3.19568 X54 -0.79231 0.00000 0.00000 -0.00049 -0.00047 -0.79278 Y54 2.19744 0.00000 0.00000 -0.00034 -0.00032 2.19712 Z54 -5.41952 0.00000 0.00000 -0.00006 -0.00009 -5.41960 X55 -1.33890 0.00000 0.00000 0.00047 0.00048 -1.33842 Y55 5.51158 0.00000 0.00000 0.00027 0.00029 5.51186 Z55 -2.34928 0.00000 0.00000 -0.00054 -0.00057 -2.34985 X56 -2.83346 0.00000 0.00000 -0.00063 -0.00061 -2.83407 Y56 3.12311 0.00000 0.00000 -0.00032 -0.00030 3.12280 Z56 -6.78595 0.00000 0.00000 0.00016 0.00012 -6.78583 X57 0.19433 0.00000 0.00000 -0.00086 -0.00084 0.19349 Y57 0.52177 0.00000 0.00000 -0.00062 -0.00059 0.52118 Z57 -6.06271 0.00000 0.00000 0.00009 0.00007 -6.06264 X58 -3.37966 0.00000 0.00000 0.00034 0.00035 -3.37930 Y58 6.43038 0.00000 0.00000 0.00030 0.00032 6.43069 Z58 -3.71192 0.00000 0.00000 -0.00033 -0.00037 -3.71229 X59 -0.82336 0.00000 0.00000 0.00089 0.00089 -0.82247 Y59 6.40525 0.00000 0.00000 0.00050 0.00052 6.40578 Z59 -0.57995 0.00000 0.00000 -0.00078 -0.00081 -0.58076 X60 -4.13389 0.00000 0.00000 -0.00021 -0.00019 -4.13408 Y60 5.24073 0.00000 0.00000 0.00000 0.00001 5.24074 Z60 -5.93407 -0.00001 0.00000 0.00002 -0.00002 -5.93409 X61 -3.41680 0.00000 0.00000 -0.00109 -0.00106 -3.41786 Y61 2.18049 0.00000 0.00000 -0.00057 -0.00055 2.17994 Z61 -8.50812 0.00000 0.00000 0.00045 0.00041 -8.50770 X62 -4.40504 0.00000 0.00000 0.00068 0.00069 -4.40436 Y62 8.06451 0.00000 0.00000 0.00055 0.00057 8.06508 Z62 -3.02437 0.00000 0.00000 -0.00043 -0.00047 -3.02484 X63 -5.73806 0.00000 0.00000 -0.00032 -0.00030 -5.73836 Y63 5.95589 0.00000 0.00000 0.00001 0.00002 5.95591 Z63 -6.98769 0.00000 0.00000 0.00019 0.00015 -6.98755 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.384705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184736 2.304413 -0.727312 2 8 0 1.941956 2.502512 0.458895 3 6 0 -0.167997 1.773877 -0.238134 4 8 0 -0.018522 1.679971 1.156331 5 6 0 -1.923823 -0.047569 -0.249431 6 8 0 -2.535565 -1.040002 -1.040679 7 6 0 -2.963860 1.075448 -0.241373 8 8 0 -3.521171 0.952553 -1.538925 9 6 0 -2.418393 2.466528 0.009503 10 8 0 -1.162177 2.708362 -0.606123 11 6 0 0.490567 3.999389 1.708321 12 6 0 1.692749 2.070884 2.795789 13 6 0 1.027267 2.582439 1.537781 14 6 0 -3.576167 -0.436721 -1.826102 15 6 0 -4.908114 -1.029407 -1.384777 16 6 0 -3.302214 -0.636690 -3.302055 17 1 0 1.698165 1.577590 -1.354156 18 1 0 1.038406 3.239473 -1.272528 19 1 0 -1.754051 -0.436967 0.753060 20 1 0 -3.728419 0.867843 0.518729 21 1 0 -3.104934 3.208666 -0.396551 22 1 0 -2.334754 2.619323 1.089723 23 1 0 -0.259728 4.016748 2.501456 24 1 0 0.030096 4.354155 0.786480 25 1 0 1.308491 4.668301 1.982338 26 1 0 0.965737 2.023873 3.608238 27 1 0 2.494673 2.750701 3.087533 28 1 0 2.120296 1.080079 2.638388 29 1 0 -4.899111 -2.111281 -1.532352 30 1 0 -5.723387 -0.600980 -1.971542 31 1 0 -5.086761 -0.827883 -0.326581 32 1 0 -3.325246 -1.701848 -3.541603 33 1 0 -2.317408 -0.233215 -3.532686 34 1 0 -4.065324 -0.129124 -3.896239 35 8 0 -0.478216 0.431355 -2.171893 36 6 0 2.042938 -1.961204 0.083548 37 6 0 1.156205 -1.249833 0.860943 38 6 0 -0.590812 0.426689 -0.855376 39 8 0 0.446559 -0.576412 -0.890555 40 1 0 1.442030 -0.269652 1.214954 41 1 0 1.802612 -2.998522 -0.135065 42 6 0 3.253258 -1.466159 -0.518354 43 6 0 3.999358 -2.341588 -1.324798 44 6 0 3.712371 -0.149128 -0.337553 45 6 0 5.169089 -1.917003 -1.934334 46 1 0 3.650704 -3.358410 -1.469011 47 6 0 4.877321 0.270756 -0.953223 48 1 0 3.154515 0.556441 0.267302 49 6 0 5.608134 -0.609863 -1.750421 50 1 0 5.736610 -2.600648 -2.553874 51 1 0 5.221084 1.288888 -0.814663 52 1 0 6.521059 -0.274057 -2.228444 53 6 0 0.047497 -1.883968 1.591708 54 6 0 -0.361608 -1.327151 2.805747 55 6 0 -0.637138 -2.994656 1.090372 56 6 0 -1.424227 -1.876190 3.512065 57 1 0 0.147950 -0.450589 3.188779 58 6 0 -1.699629 -3.539960 1.794883 59 1 0 -0.366410 -3.410415 0.126751 60 6 0 -2.096785 -2.983325 3.007651 61 1 0 -1.731607 -1.433875 4.452543 62 1 0 -2.230379 -4.393665 1.389813 63 1 0 -2.932156 -3.407720 3.552400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709869 0.1128576 0.1026549 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 3819.5444394381 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 = 3819.4803292723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000017 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44907483. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3864. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 3852 146. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3864. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 3856 2114. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629511 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000107 0.000001105 0.000002673 2 8 0.000001094 -0.000000426 0.000003781 3 6 0.000000494 0.000000483 0.000001732 4 8 0.000001486 -0.000001301 0.000002325 5 6 -0.000000605 -0.000000384 -0.000000932 6 8 -0.000000710 -0.000000377 -0.000003173 7 6 0.000000590 -0.000000369 -0.000000748 8 8 -0.000000709 0.000000523 -0.000001086 9 6 0.000001084 -0.000000406 0.000000789 10 8 -0.000000140 0.000000306 0.000002722 11 6 0.000002444 -0.000001145 0.000004016 12 6 0.000002822 -0.000002082 0.000002319 13 6 0.000001845 -0.000000847 0.000003172 14 6 -0.000001162 0.000000724 -0.000002808 15 6 -0.000001225 0.000000119 -0.000004002 16 6 -0.000002098 0.000002357 -0.000002015 17 1 -0.000000028 0.000000915 0.000002298 18 1 -0.000000032 0.000000317 0.000001771 19 1 0.000000206 -0.000000532 -0.000000512 20 1 0.000000336 -0.000000553 -0.000000748 21 1 0.000000626 -0.000000064 0.000000609 22 1 0.000000491 -0.000000584 0.000001001 23 1 0.000000654 -0.000001105 0.000001085 24 1 0.000000724 -0.000000474 0.000002283 25 1 0.000001557 -0.000000394 0.000001908 26 1 0.000000985 -0.000001017 0.000000899 27 1 0.000000831 -0.000000282 0.000001442 28 1 0.000001194 -0.000000345 0.000000723 29 1 -0.000000556 -0.000000379 -0.000002177 30 1 -0.000000436 0.000000098 -0.000001637 31 1 -0.000000083 -0.000000532 -0.000001889 32 1 -0.000001031 0.000000330 -0.000001760 33 1 -0.000000736 0.000001436 -0.000000583 34 1 -0.000000494 0.000001397 -0.000001304 35 8 0.000000055 0.000003420 0.000001674 36 6 0.000000696 0.000008496 -0.000001604 37 6 -0.000002030 0.000000543 -0.000002109 38 6 -0.000001352 -0.000000290 -0.000002919 39 8 -0.000002628 -0.000001782 0.000002175 40 1 -0.000000866 0.000000152 0.000001752 41 1 0.000001220 -0.000007314 -0.000002011 42 6 0.000002791 -0.000012697 -0.000001086 43 6 -0.000003275 0.000003370 0.000001160 44 6 -0.000008571 0.000014264 0.000003287 45 6 0.000005119 -0.000015098 -0.000001527 46 1 0.000004465 -0.000011922 -0.000001797 47 6 0.000000246 -0.000002638 0.000001714 48 1 -0.000000291 0.000004415 0.000000361 49 6 -0.000006343 0.000022626 0.000007240 50 1 0.000002642 0.000001209 0.000001856 51 1 -0.000005873 0.000013929 0.000003315 52 1 -0.000000494 0.000005053 0.000002330 53 6 -0.000000083 -0.000000180 -0.000000209 54 6 0.000000808 -0.000003693 -0.000002509 55 6 0.000001082 -0.000002686 -0.000003906 56 6 0.000000079 -0.000001861 -0.000002279 57 1 0.000000046 0.000000857 -0.000000247 58 6 0.000000249 -0.000001648 -0.000003569 59 1 0.000000003 -0.000000303 -0.000001172 60 6 0.000001510 -0.000005558 -0.000005206 61 1 0.000000600 -0.000002141 -0.000001604 62 1 0.000000423 -0.000002411 -0.000002893 63 1 0.000000461 -0.000002629 -0.000002394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022626 RMS 0.000003556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 7 8 9 10 11 12 13 14 15 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13244 0.00014 0.00021 0.00037 0.00047 Eigenvalues --- 0.00052 0.00073 0.00090 0.00111 0.00126 Eigenvalues --- 0.00156 0.00171 0.00182 0.00194 0.00243 Eigenvalues --- 0.00270 0.00297 0.00403 0.00452 0.00473 Eigenvalues --- 0.00631 0.00804 0.00826 0.00849 0.00883 Eigenvalues --- 0.01113 0.01180 0.01458 0.01478 0.01513 Eigenvalues --- 0.01575 0.01707 0.01869 0.01921 0.02453 Eigenvalues --- 0.02610 0.02751 0.03072 0.03160 0.03203 Eigenvalues --- 0.03304 0.03414 0.03552 0.03815 0.04215 Eigenvalues --- 0.04508 0.04691 0.05056 0.05071 0.05147 Eigenvalues --- 0.05253 0.05288 0.05344 0.05471 0.05548 Eigenvalues --- 0.05638 0.05915 0.05958 0.06111 0.06263 Eigenvalues --- 0.06326 0.06477 0.06528 0.06744 0.07079 Eigenvalues --- 0.07291 0.07509 0.07676 0.07812 0.08108 Eigenvalues --- 0.08698 0.08719 0.09069 0.09453 0.09595 Eigenvalues --- 0.09728 0.09884 0.10336 0.10356 0.10398 Eigenvalues --- 0.10538 0.10626 0.10766 0.11199 0.11557 Eigenvalues --- 0.11809 0.12054 0.12314 0.12975 0.13155 Eigenvalues --- 0.13213 0.13869 0.14575 0.14744 0.15663 Eigenvalues --- 0.16312 0.17748 0.17933 0.18386 0.18462 Eigenvalues --- 0.18632 0.19766 0.20026 0.20431 0.20716 Eigenvalues --- 0.20771 0.21162 0.21910 0.22300 0.22521 Eigenvalues --- 0.23357 0.23803 0.24577 0.24911 0.25591 Eigenvalues --- 0.26105 0.26960 0.30146 0.30393 0.32701 Eigenvalues --- 0.34386 0.35587 0.37627 0.37768 0.40864 Eigenvalues --- 0.41536 0.42898 0.44288 0.44820 0.46085 Eigenvalues --- 0.48617 0.49839 0.53035 0.55212 0.56904 Eigenvalues --- 0.57012 0.58079 0.60020 0.61550 0.62998 Eigenvalues --- 0.64539 0.66802 0.68339 0.68702 0.68954 Eigenvalues --- 0.72386 0.74684 0.75750 0.75952 0.78619 Eigenvalues --- 0.78663 0.79289 0.79400 0.81025 0.81131 Eigenvalues --- 0.83079 0.83595 0.83907 0.84945 0.85354 Eigenvalues --- 0.85709 0.85880 0.86902 0.87741 0.88654 Eigenvalues --- 0.89723 0.90106 0.91530 0.93547 0.95165 Eigenvalues --- 0.98583 1.02069 1.02731 1.02906 1.10564 Eigenvalues --- 1.11100 1.13613 1.14151 1.25982 1.30383 Eigenvalues --- 1.30584 1.30831 1.33603 Eigenvectors required to have negative eigenvalues: Z39 Y39 X39 Z37 Y35 1 0.69379 -0.31435 -0.31052 -0.24525 0.22314 X37 X35 Z38 Y37 Z36 1 0.21920 0.21517 -0.20185 0.19363 -0.12514 RFO step: Lambda0=2.126247234D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. TrRot= -0.000003 -0.000012 0.000003 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32883 0.00000 0.00000 -0.00007 -0.00007 2.32875 Y1 -4.23319 0.00000 0.00000 -0.00028 -0.00029 -4.23348 Z1 1.58879 0.00000 0.00000 -0.00012 -0.00011 1.58868 X2 3.74275 0.00000 0.00000 -0.00005 -0.00005 3.74270 Y2 -4.70418 0.00000 0.00000 -0.00007 -0.00008 -4.70426 Z2 -0.64538 0.00000 0.00000 -0.00015 -0.00014 -0.64552 X3 -0.25556 0.00000 0.00000 -0.00005 -0.00005 -0.25562 Y3 -3.32984 0.00000 0.00000 -0.00016 -0.00017 -3.33001 Z3 0.64054 0.00000 0.00000 -0.00006 -0.00006 0.64048 X4 -0.00442 0.00000 0.00000 -0.00009 -0.00009 -0.00451 Y4 -3.29256 0.00000 0.00000 -0.00009 -0.00010 -3.29267 Z4 -2.00348 0.00000 0.00000 -0.00006 -0.00006 -2.00355 X5 -3.63750 0.00000 0.00000 0.00006 0.00005 -3.63745 Y5 0.04704 0.00000 0.00000 -0.00006 -0.00007 0.04696 Z5 0.51164 0.00000 0.00000 0.00005 0.00005 0.51169 X6 -4.81278 0.00000 0.00000 0.00018 0.00017 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0.00000 -0.00032 -0.00032 -1.02995 X25 2.59265 0.00000 0.00000 0.00003 0.00004 2.59269 Y25 -8.97034 0.00000 0.00000 0.00004 0.00003 -8.97031 Z25 -3.28142 0.00000 0.00000 -0.00035 -0.00035 -3.28177 X26 1.81831 0.00000 0.00000 -0.00014 -0.00013 1.81818 Y26 -4.16244 0.00000 0.00000 0.00032 0.00031 -4.16213 Z26 -6.61559 0.00000 0.00000 -0.00009 -0.00008 -6.61567 X27 4.74323 0.00000 0.00000 -0.00015 -0.00014 4.74309 Y27 -5.42675 0.00000 0.00000 0.00014 0.00013 -5.42662 Z27 -5.59138 0.00000 0.00000 -0.00029 -0.00028 -5.59166 X28 3.98538 0.00000 0.00000 -0.00001 -0.00001 3.98537 Y28 -2.24124 0.00000 0.00000 0.00011 0.00010 -2.24114 Z28 -4.90885 0.00000 0.00000 0.00000 0.00001 -4.90885 X29 -9.30653 0.00000 0.00000 0.00030 0.00029 -9.30624 Y29 3.97117 0.00000 0.00000 0.00020 0.00018 3.97135 Z29 2.78364 0.00000 0.00000 0.00014 0.00013 2.78377 X30 -10.80121 0.00000 0.00000 0.00022 0.00021 -10.80100 Y30 1.13917 0.00000 0.00000 0.00030 0.00028 1.13945 Z30 3.78687 0.00000 0.00000 0.00027 0.00027 3.78713 X31 -9.63945 0.00000 0.00000 0.00011 0.00011 -9.63934 Y31 1.41809 0.00000 0.00000 0.00016 0.00014 1.41823 Z31 0.64575 0.00000 0.00000 0.00022 0.00021 0.64596 X32 -6.27825 0.00000 0.00000 0.00042 0.00041 -6.27784 Y32 3.46201 0.00000 0.00000 0.00017 0.00015 3.46216 Z32 6.58249 0.00000 0.00000 0.00004 0.00004 6.58253 X33 -4.32200 0.00000 0.00000 0.00032 0.00031 -4.32169 Y33 0.72519 0.00000 0.00000 0.00010 0.00008 0.72527 Z33 6.69574 0.00000 0.00000 0.00004 0.00004 6.69578 X34 -7.61332 0.00000 0.00000 0.00034 0.00033 -7.61299 Y34 0.50636 0.00000 0.00000 0.00025 0.00023 0.50659 Z34 7.43081 0.00000 0.00000 0.00018 0.00018 7.43099 X35 -0.85080 0.00000 0.00000 0.00010 0.00010 -0.85070 Y35 -0.60667 0.00000 0.00000 -0.00022 -0.00023 -0.60690 Z35 4.15676 0.00000 0.00000 0.00000 0.00000 4.15677 X36 3.78198 0.00000 0.00000 -0.00007 -0.00007 3.78191 Y36 3.75935 0.00001 0.00000 0.00007 0.00006 3.75941 Z36 -0.40194 0.00000 0.00000 0.00002 0.00002 -0.40192 X37 2.11648 0.00000 0.00000 -0.00006 -0.00007 2.11641 Y37 2.30588 0.00000 0.00000 -0.00002 -0.00003 2.30585 Z37 -1.77553 0.00000 0.00000 0.00006 0.00007 -1.77546 X38 -1.09004 0.00000 0.00000 0.00004 0.00004 -1.09000 Y38 -0.73868 0.00000 0.00000 -0.00015 -0.00016 -0.73885 Z38 1.67481 0.00000 0.00000 0.00000 0.00001 1.67481 X39 0.83481 0.00000 0.00000 0.00007 0.00006 0.83487 Y39 1.19314 0.00000 0.00000 -0.00017 -0.00018 1.19296 Z39 1.61448 0.00000 0.00000 -0.00005 -0.00004 1.61443 X40 2.68433 0.00000 0.00000 -0.00002 -0.00002 2.68431 Y40 0.42975 0.00000 0.00000 -0.00002 -0.00003 0.42972 Z40 -2.34816 0.00000 0.00000 0.00011 0.00012 -2.34805 X41 3.29535 0.00000 0.00000 -0.00010 -0.00010 3.29524 Y41 5.73075 -0.00001 0.00000 0.00006 0.00005 5.73080 Z41 -0.09169 0.00000 0.00000 -0.00006 -0.00006 -0.09175 X42 6.09831 0.00000 0.00000 -0.00012 -0.00013 6.09818 Y42 2.92976 -0.00001 0.00000 0.00010 0.00009 2.92985 Z42 0.75844 0.00000 0.00000 0.00012 0.00013 0.75858 X43 7.49284 0.00000 0.00000 -0.00007 -0.00008 7.49276 Y43 4.69090 0.00000 0.00000 0.00012 0.00011 4.69102 Z43 2.17292 0.00000 0.00000 0.00005 0.00006 2.17298 X44 7.00902 -0.00001 0.00000 -0.00019 -0.00019 7.00882 Y44 0.44215 0.00001 0.00000 0.00011 0.00010 0.44225 Z44 0.54371 0.00000 0.00000 0.00027 0.00028 0.54400 X45 9.73013 0.00001 0.00000 -0.00007 -0.00008 9.73005 Y45 3.99364 -0.00002 0.00000 0.00017 0.00016 3.99380 Z45 3.34130 0.00000 0.00000 0.00008 0.00009 3.34139 X46 6.80079 0.00000 0.00000 -0.00001 -0.00002 6.80076 Y46 6.61216 -0.00001 0.00000 0.00011 0.00010 6.61227 Z46 2.34730 0.00000 0.00000 -0.00006 -0.00005 2.34725 X47 9.23722 0.00000 0.00000 -0.00022 -0.00022 9.23700 Y47 -0.24578 0.00000 0.00000 0.00013 0.00013 -0.24565 Z47 1.72328 0.00000 0.00000 0.00035 0.00036 1.72364 X48 5.96811 0.00000 0.00000 -0.00019 -0.00019 5.96791 Y48 -0.97109 0.00000 0.00000 0.00011 0.00011 -0.97098 Z48 -0.51215 0.00000 0.00000 0.00029 0.00030 -0.51185 X49 10.60251 -0.00001 0.00000 -0.00015 -0.00016 10.60235 Y49 1.52367 0.00002 0.00000 0.00018 0.00018 1.52385 Z49 3.12011 0.00001 0.00000 0.00023 0.00025 3.12036 X50 10.79037 0.00000 0.00000 0.00001 -0.00001 10.79037 Y50 5.36737 0.00000 0.00000 0.00021 0.00021 5.36758 Z50 4.42692 0.00000 0.00000 -0.00003 -0.00002 4.42690 X51 9.92020 -0.00001 0.00000 -0.00029 -0.00030 9.91990 Y51 -2.16909 0.00001 0.00000 0.00014 0.00014 -2.16895 Z51 1.55981 0.00000 0.00000 0.00047 0.00048 1.56029 X52 12.34882 0.00000 0.00000 -0.00015 -0.00015 12.34866 Y52 0.97135 0.00001 0.00000 0.00023 0.00023 0.97159 Z52 4.03679 0.00000 0.00000 0.00026 0.00027 4.03706 X53 -0.01541 0.00000 0.00000 -0.00003 -0.00003 -0.01544 Y53 3.38796 0.00000 0.00000 -0.00007 -0.00008 3.38788 Z53 -3.19568 0.00000 0.00000 -0.00003 -0.00003 -3.19571 X54 -0.79278 0.00000 0.00000 0.00017 0.00017 -0.79261 Y54 2.19712 0.00000 0.00000 -0.00001 -0.00003 2.19710 Z54 -5.41960 0.00000 0.00000 -0.00014 -0.00014 -5.41974 X55 -1.33842 0.00000 0.00000 -0.00016 -0.00017 -1.33859 Y55 5.51186 0.00000 0.00000 -0.00015 -0.00017 5.51170 Z55 -2.34985 0.00000 0.00000 -0.00005 -0.00005 -2.34990 X56 -2.83407 0.00000 0.00000 0.00022 0.00022 -2.83385 Y56 3.12280 0.00000 0.00000 -0.00005 -0.00007 3.12274 Z56 -6.78583 0.00000 0.00000 -0.00024 -0.00024 -6.78607 X57 0.19349 0.00000 0.00000 0.00030 0.00030 0.19380 Y57 0.52118 0.00000 0.00000 0.00008 0.00007 0.52125 Z57 -6.06264 0.00000 0.00000 -0.00016 -0.00016 -6.06280 X58 -3.37930 0.00000 0.00000 -0.00012 -0.00012 -3.37942 Y58 6.43069 0.00000 0.00000 -0.00020 -0.00021 6.43048 Z58 -3.71229 0.00000 0.00000 -0.00015 -0.00016 -3.71244 X59 -0.82247 0.00000 0.00000 -0.00030 -0.00031 -0.82278 Y59 6.40578 0.00000 0.00000 -0.00020 -0.00021 6.40556 Z59 -0.58076 0.00000 0.00000 0.00002 0.00002 -0.58074 X60 -4.13408 0.00000 0.00000 0.00007 0.00007 -4.13401 Y60 5.24074 -0.00001 0.00000 -0.00015 -0.00017 5.24057 Z60 -5.93409 -0.00001 0.00000 -0.00025 -0.00025 -5.93434 X61 -3.41786 0.00000 0.00000 0.00038 0.00038 -3.41747 Y61 2.17994 0.00000 0.00000 -0.00001 -0.00002 2.17991 Z61 -8.50770 0.00000 0.00000 -0.00033 -0.00033 -8.50803 X62 -4.40436 0.00000 0.00000 -0.00023 -0.00024 -4.40460 Y62 8.06508 0.00000 0.00000 -0.00027 -0.00029 8.06479 Z62 -3.02484 0.00000 0.00000 -0.00017 -0.00017 -3.02500 X63 -5.73836 0.00000 0.00000 0.00010 0.00010 -5.73826 Y63 5.95591 0.00000 0.00000 -0.00020 -0.00021 5.95570 Z63 -6.98755 0.00000 0.00000 -0.00032 -0.00033 -6.98787 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-5.007024D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184736 2.304413 -0.727312 2 8 0 1.941956 2.502512 0.458895 3 6 0 -0.167997 1.773877 -0.238134 4 8 0 -0.018522 1.679971 1.156331 5 6 0 -1.923823 -0.047569 -0.249431 6 8 0 -2.535565 -1.040002 -1.040679 7 6 0 -2.963860 1.075448 -0.241373 8 8 0 -3.521171 0.952553 -1.538925 9 6 0 -2.418393 2.466528 0.009503 10 8 0 -1.162177 2.708362 -0.606123 11 6 0 0.490567 3.999389 1.708321 12 6 0 1.692749 2.070884 2.795789 13 6 0 1.027267 2.582439 1.537781 14 6 0 -3.576167 -0.436721 -1.826102 15 6 0 -4.908114 -1.029407 -1.384777 16 6 0 -3.302214 -0.636690 -3.302055 17 1 0 1.698165 1.577590 -1.354156 18 1 0 1.038406 3.239473 -1.272528 19 1 0 -1.754051 -0.436967 0.753060 20 1 0 -3.728419 0.867843 0.518729 21 1 0 -3.104934 3.208666 -0.396551 22 1 0 -2.334754 2.619323 1.089723 23 1 0 -0.259728 4.016748 2.501456 24 1 0 0.030096 4.354155 0.786480 25 1 0 1.308491 4.668301 1.982338 26 1 0 0.965737 2.023873 3.608238 27 1 0 2.494673 2.750701 3.087533 28 1 0 2.120296 1.080079 2.638388 29 1 0 -4.899111 -2.111281 -1.532352 30 1 0 -5.723387 -0.600980 -1.971542 31 1 0 -5.086761 -0.827883 -0.326581 32 1 0 -3.325246 -1.701848 -3.541603 33 1 0 -2.317408 -0.233215 -3.532686 34 1 0 -4.065324 -0.129124 -3.896239 35 8 0 -0.478216 0.431355 -2.171893 36 6 0 2.042938 -1.961204 0.083548 37 6 0 1.156205 -1.249833 0.860943 38 6 0 -0.590812 0.426689 -0.855376 39 8 0 0.446559 -0.576412 -0.890555 40 1 0 1.442030 -0.269652 1.214954 41 1 0 1.802612 -2.998522 -0.135065 42 6 0 3.253258 -1.466159 -0.518354 43 6 0 3.999358 -2.341588 -1.324798 44 6 0 3.712371 -0.149128 -0.337553 45 6 0 5.169089 -1.917003 -1.934334 46 1 0 3.650704 -3.358410 -1.469011 47 6 0 4.877321 0.270756 -0.953223 48 1 0 3.154515 0.556441 0.267302 49 6 0 5.608134 -0.609863 -1.750421 50 1 0 5.736610 -2.600648 -2.553874 51 1 0 5.221084 1.288888 -0.814663 52 1 0 6.521059 -0.274057 -2.228444 53 6 0 0.047497 -1.883968 1.591708 54 6 0 -0.361608 -1.327151 2.805747 55 6 0 -0.637138 -2.994656 1.090372 56 6 0 -1.424227 -1.876190 3.512065 57 1 0 0.147950 -0.450589 3.188779 58 6 0 -1.699629 -3.539960 1.794883 59 1 0 -0.366410 -3.410415 0.126751 60 6 0 -2.096785 -2.983325 3.007651 61 1 0 -1.731607 -1.433875 4.452543 62 1 0 -2.230379 -4.393665 1.389813 63 1 0 -2.932156 -3.407720 3.552400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709869 0.1128576 0.1026549 ********************************************************************** 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 -- -19.29795 -19.27251 -19.26535 -19.26419 -19.25672 Alpha occ. eigenvalues -- -19.25186 -19.23830 -10.40116 -10.39581 -10.38933 Alpha occ. eigenvalues -- -10.38529 -10.34581 -10.34366 -10.33720 -10.33701 Alpha occ. eigenvalues -- -10.33460 -10.33309 -10.31886 -10.31095 -10.31083 Alpha occ. eigenvalues -- -10.30886 -10.30720 -10.30218 -10.30210 -10.29768 Alpha occ. eigenvalues -- -10.29739 -10.29618 -10.29569 -10.29536 -10.28099 Alpha occ. eigenvalues -- -10.27337 -10.27024 -10.26507 -1.22851 -1.20498 Alpha occ. eigenvalues -- -1.17760 -1.15777 -1.10946 -1.10199 -1.02174 Alpha occ. eigenvalues -- -0.98770 -0.97711 -0.92753 -0.91938 -0.91292 Alpha occ. eigenvalues -- -0.88136 -0.86789 -0.85895 -0.85167 -0.83507 Alpha occ. eigenvalues -- -0.82938 -0.80700 -0.79748 -0.79211 -0.75580 Alpha occ. eigenvalues -- -0.73907 -0.72722 -0.72217 -0.71590 -0.69971 Alpha occ. eigenvalues -- -0.68869 -0.67702 -0.66733 -0.66340 -0.63344 Alpha occ. eigenvalues -- -0.62331 -0.61999 -0.61400 -0.60520 -0.58846 Alpha occ. eigenvalues -- -0.58469 -0.57871 -0.57358 -0.56761 -0.55651 Alpha occ. eigenvalues -- -0.55539 -0.55100 -0.54393 -0.54196 -0.53769 Alpha occ. eigenvalues -- -0.53298 -0.53258 -0.52386 -0.51822 -0.51617 Alpha occ. eigenvalues -- -0.51413 -0.50315 -0.50224 -0.48863 -0.48637 Alpha occ. eigenvalues -- -0.48365 -0.48139 -0.47972 -0.47689 -0.47530 Alpha occ. eigenvalues -- -0.47308 -0.46117 -0.45809 -0.45406 -0.45051 Alpha occ. eigenvalues -- -0.44897 -0.44530 -0.43973 -0.43912 -0.43705 Alpha occ. eigenvalues -- -0.43413 -0.42871 -0.42543 -0.41410 -0.40823 Alpha occ. eigenvalues -- -0.39143 -0.37864 -0.36898 -0.36668 -0.35785 Alpha occ. eigenvalues -- -0.35206 -0.35039 -0.34397 -0.34168 -0.32279 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.07447 0.00426 0.04516 0.04969 0.06626 Alpha virt. eigenvalues -- 0.10987 0.11975 0.12266 0.12683 0.13370 Alpha virt. eigenvalues -- 0.14130 0.14392 0.15203 0.15975 0.16118 Alpha virt. eigenvalues -- 0.16472 0.16865 0.16969 0.17367 0.17758 Alpha virt. eigenvalues -- 0.18020 0.18396 0.18865 0.19280 0.19559 Alpha virt. eigenvalues -- 0.20370 0.20475 0.20717 0.20975 0.21490 Alpha virt. eigenvalues -- 0.21678 0.21886 0.22181 0.22555 0.22711 Alpha virt. eigenvalues -- 0.23189 0.23474 0.23796 0.24152 0.25011 Alpha virt. eigenvalues -- 0.25139 0.25746 0.26172 0.26671 0.27673 Alpha virt. eigenvalues -- 0.28410 0.28601 0.29459 0.30376 0.30952 Alpha virt. eigenvalues -- 0.31086 0.31634 0.31747 0.32065 0.32845 Alpha virt. eigenvalues -- 0.33525 0.34521 0.34728 0.35171 0.35317 Alpha virt. eigenvalues -- 0.36126 0.36324 0.36607 0.36711 0.37152 Alpha virt. eigenvalues -- 0.37617 0.37850 0.38737 0.39151 0.39470 Alpha virt. eigenvalues -- 0.40198 0.40856 0.40999 0.41854 0.42264 Alpha virt. eigenvalues -- 0.42989 0.43915 0.44685 0.45348 0.45879 Alpha virt. eigenvalues -- 0.46523 0.46896 0.47130 0.47748 0.47886 Alpha virt. eigenvalues -- 0.48426 0.48666 0.48926 0.49600 0.49839 Alpha virt. eigenvalues -- 0.49979 0.50368 0.50642 0.51028 0.51535 Alpha virt. eigenvalues -- 0.51664 0.51960 0.52402 0.52563 0.52920 Alpha virt. eigenvalues -- 0.53485 0.54050 0.54220 0.54390 0.54907 Alpha virt. eigenvalues -- 0.55100 0.55835 0.56262 0.56840 0.57287 Alpha virt. eigenvalues -- 0.58148 0.58440 0.58583 0.59504 0.59744 Alpha virt. eigenvalues -- 0.60125 0.60751 0.61104 0.61445 0.62061 Alpha virt. eigenvalues -- 0.62204 0.62345 0.62696 0.63697 0.64681 Alpha virt. eigenvalues -- 0.64862 0.65231 0.65741 0.65790 0.66665 Alpha virt. eigenvalues -- 0.66724 0.66846 0.67200 0.67440 0.67686 Alpha virt. eigenvalues -- 0.68046 0.68397 0.68479 0.68929 0.68986 Alpha virt. eigenvalues -- 0.69365 0.69774 0.69980 0.70412 0.70809 Alpha virt. eigenvalues -- 0.71199 0.71406 0.71602 0.71899 0.72251 Alpha virt. eigenvalues -- 0.72453 0.72916 0.73493 0.73923 0.74588 Alpha virt. eigenvalues -- 0.75786 0.76257 0.76673 0.77280 0.77672 Alpha virt. eigenvalues -- 0.78920 0.79348 0.79920 0.80130 0.80656 Alpha virt. eigenvalues -- 0.80698 0.80930 0.81647 0.82343 0.82948 Alpha virt. eigenvalues -- 0.84673 0.85641 0.86462 0.86827 0.87201 Alpha virt. eigenvalues -- 0.88414 0.88628 0.89498 0.90139 0.90693 Alpha virt. eigenvalues -- 0.90908 0.91579 0.92281 0.92893 0.93940 Alpha virt. eigenvalues -- 0.94644 0.95651 0.96148 0.96547 0.96998 Alpha virt. eigenvalues -- 0.97602 0.98374 0.98765 0.99733 1.00506 Alpha virt. eigenvalues -- 1.00796 1.01020 1.01384 1.02014 1.03546 Alpha virt. eigenvalues -- 1.04343 1.04557 1.05605 1.07252 1.07533 Alpha virt. eigenvalues -- 1.08468 1.09015 1.09405 1.10148 1.11505 Alpha virt. eigenvalues -- 1.11732 1.12454 1.12584 1.12968 1.13448 Alpha virt. eigenvalues -- 1.14075 1.14600 1.15151 1.15732 1.16507 Alpha virt. eigenvalues -- 1.16900 1.17476 1.18086 1.18784 1.19690 Alpha virt. eigenvalues -- 1.19912 1.20358 1.21145 1.22516 1.23032 Alpha virt. eigenvalues -- 1.23265 1.23920 1.25220 1.26640 1.27562 Alpha virt. eigenvalues -- 1.28245 1.28971 1.30309 1.31788 1.32402 Alpha virt. eigenvalues -- 1.32652 1.33979 1.34205 1.35442 1.36356 Alpha virt. eigenvalues -- 1.37630 1.38196 1.38891 1.40601 1.42975 Alpha virt. eigenvalues -- 1.43653 1.45052 1.45171 1.45803 1.46982 Alpha virt. eigenvalues -- 1.47095 1.48300 1.48976 1.49657 1.50561 Alpha virt. eigenvalues -- 1.51164 1.51723 1.52201 1.53236 1.53434 Alpha virt. eigenvalues -- 1.53621 1.54483 1.54685 1.54898 1.55161 Alpha virt. eigenvalues -- 1.55552 1.55881 1.56929 1.57249 1.57600 Alpha virt. eigenvalues -- 1.58263 1.58535 1.59051 1.59605 1.60427 Alpha virt. eigenvalues -- 1.60966 1.61653 1.62217 1.62334 1.62756 Alpha virt. eigenvalues -- 1.62911 1.63156 1.63791 1.64211 1.64581 Alpha virt. eigenvalues -- 1.65158 1.65733 1.66411 1.66425 1.67040 Alpha virt. eigenvalues -- 1.67525 1.67614 1.68305 1.69042 1.69703 Alpha virt. eigenvalues -- 1.70083 1.70550 1.70663 1.71107 1.71825 Alpha virt. eigenvalues -- 1.71969 1.72652 1.72982 1.73582 1.74151 Alpha virt. eigenvalues -- 1.75133 1.75986 1.76743 1.77065 1.77389 Alpha virt. eigenvalues -- 1.77879 1.78171 1.78487 1.79825 1.80131 Alpha virt. eigenvalues -- 1.80983 1.81614 1.81807 1.82284 1.82573 Alpha virt. eigenvalues -- 1.83473 1.83798 1.84617 1.84858 1.85480 Alpha virt. eigenvalues -- 1.85621 1.86206 1.86894 1.87121 1.87957 Alpha virt. eigenvalues -- 1.88627 1.88722 1.89778 1.90937 1.91448 Alpha virt. eigenvalues -- 1.92178 1.92722 1.93715 1.93976 1.94840 Alpha virt. eigenvalues -- 1.95742 1.96401 1.97229 1.97431 1.97817 Alpha virt. eigenvalues -- 1.98176 1.98557 1.98968 1.99167 1.99356 Alpha virt. eigenvalues -- 1.99767 1.99956 2.00378 2.00830 2.01006 Alpha virt. eigenvalues -- 2.01658 2.01923 2.02157 2.03203 2.03435 Alpha virt. eigenvalues -- 2.03475 2.04877 2.05502 2.06510 2.07155 Alpha virt. eigenvalues -- 2.07821 2.08128 2.08847 2.10215 2.10481 Alpha virt. eigenvalues -- 2.11686 2.12338 2.14626 2.15559 2.16408 Alpha virt. eigenvalues -- 2.16774 2.17491 2.18047 2.19009 2.19968 Alpha virt. eigenvalues -- 2.21698 2.22175 2.23324 2.24276 2.25386 Alpha virt. eigenvalues -- 2.26361 2.26568 2.27356 2.28214 2.29225 Alpha virt. eigenvalues -- 2.30200 2.31266 2.32435 2.33874 2.34441 Alpha virt. eigenvalues -- 2.35717 2.36408 2.37489 2.38469 2.39154 Alpha virt. eigenvalues -- 2.39542 2.39773 2.41459 2.41658 2.42331 Alpha virt. eigenvalues -- 2.42765 2.43316 2.43588 2.43727 2.45290 Alpha virt. eigenvalues -- 2.45694 2.46421 2.46845 2.47969 2.49540 Alpha virt. eigenvalues -- 2.50086 2.50274 2.51546 2.52513 2.53007 Alpha virt. eigenvalues -- 2.53954 2.54463 2.55803 2.56490 2.57108 Alpha virt. eigenvalues -- 2.58033 2.58600 2.60548 2.60959 2.61603 Alpha virt. eigenvalues -- 2.62860 2.63405 2.63681 2.64441 2.65146 Alpha virt. eigenvalues -- 2.65462 2.65666 2.66397 2.66799 2.67259 Alpha virt. eigenvalues -- 2.68246 2.68589 2.68921 2.69484 2.69861 Alpha virt. eigenvalues -- 2.69990 2.70805 2.71069 2.71586 2.71801 Alpha virt. eigenvalues -- 2.72433 2.72749 2.74149 2.74178 2.74424 Alpha virt. eigenvalues -- 2.74975 2.75738 2.76826 2.77436 2.77757 Alpha virt. eigenvalues -- 2.78783 2.79550 2.80922 2.81474 2.82696 Alpha virt. eigenvalues -- 2.83784 2.84995 2.85238 2.85523 2.86271 Alpha virt. eigenvalues -- 2.86768 2.88222 2.88785 2.90707 2.90995 Alpha virt. eigenvalues -- 2.91889 2.92202 2.92583 2.93409 2.93893 Alpha virt. eigenvalues -- 2.94803 2.95039 2.95649 2.95951 2.96782 Alpha virt. eigenvalues -- 2.97274 2.98288 2.99304 2.99999 3.00171 Alpha virt. eigenvalues -- 3.00786 3.00995 3.02428 3.02915 3.03726 Alpha virt. eigenvalues -- 3.05241 3.06403 3.07206 3.08442 3.08654 Alpha virt. eigenvalues -- 3.09750 3.11455 3.12948 3.14393 3.15446 Alpha virt. eigenvalues -- 3.16804 3.17633 3.18109 3.19222 3.19747 Alpha virt. eigenvalues -- 3.20186 3.20967 3.21427 3.21870 3.23803 Alpha virt. eigenvalues -- 3.24993 3.26476 3.26707 3.27980 3.29669 Alpha virt. eigenvalues -- 3.30257 3.31193 3.31977 3.32614 3.34066 Alpha virt. eigenvalues -- 3.35093 3.36111 3.37945 3.39151 3.40428 Alpha virt. eigenvalues -- 3.41012 3.42127 3.43085 3.45129 3.45316 Alpha virt. eigenvalues -- 3.46094 3.46709 3.48888 3.50134 3.51665 Alpha virt. eigenvalues -- 3.52820 3.54715 3.56327 3.59137 3.60272 Alpha virt. eigenvalues -- 3.60978 3.62093 3.62558 3.64338 3.69106 Alpha virt. eigenvalues -- 3.73590 3.75440 3.76529 3.81937 3.87579 Alpha virt. eigenvalues -- 3.87823 3.88039 3.89237 3.90108 3.91860 Alpha virt. eigenvalues -- 3.92668 3.93061 3.95091 3.95911 4.01053 Alpha virt. eigenvalues -- 4.03232 4.04561 4.06383 4.07142 4.09247 Alpha virt. eigenvalues -- 4.10751 4.11595 4.12830 4.13469 4.14466 Alpha virt. eigenvalues -- 4.20368 4.21558 4.22553 4.23577 4.24464 Alpha virt. eigenvalues -- 4.25074 4.27380 4.27741 4.28442 4.31698 Alpha virt. eigenvalues -- 4.33772 4.38144 4.38745 4.43086 4.44332 Alpha virt. eigenvalues -- 4.45749 4.65930 4.92858 4.93751 5.04469 Alpha virt. eigenvalues -- 5.10508 5.15589 5.16392 5.18193 5.20101 Alpha virt. eigenvalues -- 5.22670 5.25450 5.27883 5.34834 5.42368 Alpha virt. eigenvalues -- 5.44087 5.45766 5.50799 5.56828 5.65241 Alpha virt. eigenvalues -- 5.69539 5.79437 5.85661 5.93686 5.97134 Alpha virt. eigenvalues -- 23.63898 23.73742 23.77160 23.80555 23.81450 Alpha virt. eigenvalues -- 23.86230 23.96175 23.97883 23.99629 24.01019 Alpha virt. eigenvalues -- 24.03206 24.04582 24.04872 24.05283 24.06709 Alpha virt. eigenvalues -- 24.07417 24.07941 24.08371 24.08866 24.17637 Alpha virt. eigenvalues -- 24.19441 24.23068 24.23730 24.23858 24.31863 Alpha virt. eigenvalues -- 24.32897 50.01067 50.06497 50.07738 50.08709 Alpha virt. eigenvalues -- 50.12290 50.13835 50.15733 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.040097 2 O -0.381330 3 C 0.079257 4 O -0.366781 5 C 0.021464 6 O -0.390848 7 C -0.037877 8 O -0.383150 9 C 0.016530 10 O -0.376317 11 C -0.243166 12 C -0.290008 13 C 0.109558 14 C 0.149770 15 C -0.243782 16 C -0.267424 17 H 0.150623 18 H 0.147883 19 H 0.182104 20 H 0.147380 21 H 0.142788 22 H 0.144974 23 H 0.135208 24 H 0.131897 25 H 0.132640 26 H 0.148361 27 H 0.145175 28 H 0.136425 29 H 0.126564 30 H 0.123927 31 H 0.118657 32 H 0.120191 33 H 0.128332 34 H 0.121765 35 O -0.402456 36 C 0.036866 37 C -0.144838 38 C 0.416738 39 O -0.341451 40 H 0.172899 41 H 0.156835 42 C -0.083762 43 C -0.061657 44 C -0.079387 45 C -0.124614 46 H 0.138853 47 C -0.136027 48 H 0.158977 49 C -0.086341 50 H 0.139776 51 H 0.135026 52 H 0.142821 53 C -0.057552 54 C -0.118498 55 C -0.100379 56 C -0.115654 57 H 0.140450 58 C -0.112435 59 H 0.127834 60 C -0.119417 61 H 0.130708 62 H 0.132429 63 H 0.133368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.338603 2 O -0.381330 3 C 0.079257 4 O -0.366781 5 C 0.203568 6 O -0.390848 7 C 0.109503 8 O -0.383150 9 C 0.304291 10 O -0.376317 11 C 0.156580 12 C 0.139953 13 C 0.109558 14 C 0.149770 15 C 0.125366 16 C 0.102864 35 O -0.402456 36 C 0.193701 37 C 0.028060 38 C 0.416738 39 O -0.341451 42 C -0.083762 43 C 0.077196 44 C 0.079589 45 C 0.015162 47 C -0.001001 49 C 0.056480 53 C -0.057552 54 C 0.021952 55 C 0.027455 56 C 0.015054 58 C 0.019994 60 C 0.013951 Electronic spatial extent (au): = 12576.2902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4933 Y= -1.9522 Z= 6.4021 Tot= 7.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1956 YY= -176.8432 ZZ= -190.3078 XY= -0.9605 XZ= -16.4589 YZ= 12.6032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2533 YY= -0.3943 ZZ= -13.8589 XY= -0.9605 XZ= -16.4589 YZ= 12.6032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.5578 YYY= -1.2369 ZZZ= 41.6514 XYY= 3.4901 XXY= -25.2842 XXZ= -56.4089 XZZ= -4.2205 YZZ= 12.5572 YYZ= -1.5273 XYZ= 22.6162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7787.8659 YYYY= -4416.7144 ZZZZ= -3478.0009 XXXY= -4.4002 XXXZ= -399.6262 YYYX= 2.0348 YYYZ= 150.9634 ZZZX= -42.5056 ZZZY= 90.3452 XXYY= -2050.1230 XXZZ= -1834.4635 YYZZ= -1333.8013 XXYZ= 119.8286 YYXZ= -103.7445 ZZXY= 64.5067 N-N= 3.819480329272D+03 E-N=-1.122731202601D+04 KE= 1.529545397063D+03 1\1\GINC-CX1-1-11-2\FTS\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\23-Oct-2013 \0\\# opt=(Calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) sc rf=(cpcm,solvent=water) # integral=grid=ultrafine output=wfn\\Title Ca rd Required\\0,1\C,1.2323634235,-2.2401088141,0.8407533945\O,1.9805786 217,-2.489347083,-0.3415185849\C,-0.1352387488,-1.7620738719,0.3389600 268\O,-0.002338629,-1.7423500718,-1.0601983587\C,-1.9248821254,0.02489 04045,0.2707486812\O,-2.546815956,1.048041955,1.0134359935\C,-2.943583 9447,-1.1156586595,0.3363585591\O,-3.4893395802,-0.9317221555,1.631602 6472\C,-2.3746696946,-2.5082527156,0.1558227182\O,-1.1076671319,-2.692 87333,0.7691557391\C,0.5445236818,-4.0789576905,-1.4900479593\C,1.6985 406656,-2.1916164046,-2.6955133402\C,1.0561843479,-2.6452122142,-1.403 7044569\C,-3.5674794882,0.4700175226,1.8427874783\C,-4.9149658731,1.01 31113335,1.3851217544\C,-3.2817300399,0.7558860951,3.3022742134\H,1.73 86049319,-1.4706383515,1.4207958194\H,1.1094745094,-3.1462566704,1.438 0848996\H,-1.7731101799,0.3615531891,-0.7534898981\H,-3.7199289085,-0. 9641895558,-0.4250545273\H,-3.0427539382,-3.2393195235,0.6099041927\H, -2.2996091557,-2.7187200939,-0.9152923507\H,-0.2136678226,-4.153632977 7,-2.2722719661\H,0.1006143775,-4.3907903809,-0.5448561896\H,1.3719690 382,-4.7469014581,-1.7364518569\H,0.9622075961,-2.2026672711,-3.500821 0315\H,2.5100071372,-2.8717136987,-2.958832178\H,2.1089701167,-1.18601 28406,-2.5976541009\H,-4.924803707,2.1014513756,1.4730365903\H,-5.7157 550956,0.6028242474,2.0039235662\H,-5.1009780029,0.7504233652,0.341714 4312\H,-3.3223057049,1.8320162667,3.4833058458\H,-2.287103797,0.383753 5159,3.5432324476\H,-4.0287972526,0.2679539666,3.9322162409\O,-0.45022 19392,-0.3210361056,2.1996645872\C,2.0013379091,1.9893602275,-0.212698 4656\C,1.1199929969,1.220217483,-0.9395678978\C,-0.5768226138,-0.39089 425,0.8862690252\O,0.441762493,0.6313835915,0.8543435974\H,1.420485686 4,0.2274163489,-1.2425938904\H,1.7438218052,3.0325798123,-0.0485186587 \C,3.2270846125,1.5503621662,0.4013502108\C,3.9650424431,2.4823191026, 1.1498596849\C,3.7090111657,0.2339732926,0.2877211368\C,5.1489626248,2 .1133416786,1.7681377268\H,3.5988224389,3.4990055462,1.2421380336\C,4. 8881271541,-0.1300600427,0.9119202888\H,3.1581853321,-0.5138788653,-0. 2710164801\C,5.6106061667,0.8062897162,1.6510923339\H,5.7100202251,2.8 402921959,2.3426269613\H,5.2495420298,-1.1478328093,0.8254154201\H,6.5 347129356,0.5140176527,2.1361768029\C,-0.0081532018,1.7928332802,-1.69 10825556\C,-0.4195200615,1.1626670672,-2.8679307953\C,-0.7082625568,2. 9167533025,-1.243489133\C,-1.4997240636,1.6525165578,-3.5909065403\H,0 .1023918345,0.2757960797,-3.2082117186\C,-1.7882496967,3.4029761326,-1 .9644576238\H,-0.4352325621,3.3897907095,-0.3073243073\C,-2.1876602486 ,2.7732797465,-3.1401851672\H,-1.8086523208,1.1535725094,-4.5020833262 \H,-2.3306849023,4.2678546709,-1.600674119\H,-3.0366083573,3.151733797 6,-3.6976495711\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1562951\R MSD=8.021e-09\RMSF=3.556e-06\Dipole=1.3329,0.653224,-2.5728811\Quadrup ole=10.8192079,0.7604653,-11.5796732,1.6704129,11.7600335,8.9651246\PG =C01 [X(C26H30O7)]\\@ Writing a WFN file to "a.wfn" HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 3 days 0 hours 13 minutes 38.0 seconds. File lengths (MBytes): RWF= 3468 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 01:58:54 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 1.232363423491 -2.240108814054 0.840753394499 O 1.980578621684 -2.489347082998 -0.341518584918 C -0.135238748762 -1.762073871889 0.338960026791 O -0.002338629000 -1.742350071827 -1.060198358696 C -1.924882125367 0.024890404506 0.270748681194 O -2.546815955957 1.048041955044 1.013435993544 C -2.943583944742 -1.115658659463 0.336358559148 O -3.489339580205 -0.931722155467 1.631602647180 C -2.374669694580 -2.508252715560 0.155822718221 O -1.107667131917 -2.692873329983 0.769155739089 C 0.544523681834 -4.078957690481 -1.490047959307 C 1.698540665565 -2.191616404591 -2.695513340239 C 1.056184347895 -2.645212214190 -1.403704456910 C -3.567479488185 0.470017522551 1.842787478348 C -4.914965873102 1.013111333500 1.385121754364 C -3.281730039909 0.755886095149 3.302274213450 H 1.738604931941 -1.470638351499 1.420795819369 H 1.109474509397 -3.146256670369 1.438084899609 H -1.773110179851 0.361553189132 -0.753489898069 H -3.719928908500 -0.964189555753 -0.425054527289 H -3.042753938162 -3.239319523509 0.609904192688 H -2.299609155711 -2.718720093852 -0.915292350743 H -0.213667822607 -4.153632977736 -2.272271966098 H 0.100614377519 -4.390790380854 -0.544856189621 H 1.371969038155 -4.746901458132 -1.736451856920 H 0.962207596111 -2.202667271062 -3.500821031483 H 2.510007137166 -2.871713698695 -2.958832177989 H 2.108970116719 -1.186012840578 -2.597654100920 H -4.924803707024 2.101451375586 1.473036590308 H -5.715755095604 0.602824247372 2.003923566248 H -5.100978002913 0.750423365232 0.341714431161 H -3.322305704861 1.832016266710 3.483305845807 H -2.287103797036 0.383753515894 3.543232447618 H -4.028797252631 0.267953966570 3.932216240926 O -0.450221939164 -0.321036105580 2.199664587242 C 2.001337909075 1.989360227509 -0.212698465645 C 1.119992996890 1.220217482964 -0.939567897809 C -0.576822613752 -0.390894250029 0.886269025162 O 0.441762492986 0.631383591511 0.854343597364 H 1.420485686420 0.227416348873 -1.242593890361 H 1.743821805227 3.032579812287 -0.048518658709 C 3.227084612542 1.550362166222 0.401350210754 C 3.965042443078 2.482319102557 1.149859684877 C 3.709011165676 0.233973292582 0.287721136811 C 5.148962624836 2.113341678553 1.768137726833 H 3.598822438862 3.499005546227 1.242138033560 C 4.888127154139 -0.130060042698 0.911920288831 H 3.158185332118 -0.513878865256 -0.271016480080 C 5.610606166749 0.806289716180 1.651092333950 H 5.710020225150 2.840292195883 2.342626961332 H 5.249542029806 -1.147832809284 0.825415420104 H 6.534712935648 0.514017652681 2.136176802850 C -0.008153201798 1.792833280183 -1.691082555568 C -0.419520061455 1.162667067248 -2.867930795255 C -0.708262556827 2.916753302487 -1.243489132986 C -1.499724063626 1.652516557820 -3.590906540345 H 0.102391834478 0.275796079716 -3.208211718606 C -1.788249696740 3.402976132570 -1.964457623820 H -0.435232562143 3.389790709527 -0.307324307295 C -2.187660248606 2.773279746496 -3.140185167198 H -1.808652320823 1.153572509390 -4.502083326215 H -2.330684902344 4.267854670949 -1.600674118956 H -3.036608357345 3.151733797553 -3.697649571090 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184736 2.304413 -0.727312 2 8 0 1.941956 2.502512 0.458895 3 6 0 -0.167997 1.773877 -0.238134 4 8 0 -0.018522 1.679971 1.156331 5 6 0 -1.923823 -0.047569 -0.249431 6 8 0 -2.535565 -1.040002 -1.040679 7 6 0 -2.963860 1.075448 -0.241373 8 8 0 -3.521171 0.952553 -1.538925 9 6 0 -2.418393 2.466528 0.009503 10 8 0 -1.162177 2.708362 -0.606123 11 6 0 0.490567 3.999389 1.708321 12 6 0 1.692749 2.070884 2.795789 13 6 0 1.027267 2.582439 1.537781 14 6 0 -3.576167 -0.436721 -1.826102 15 6 0 -4.908114 -1.029407 -1.384777 16 6 0 -3.302214 -0.636690 -3.302055 17 1 0 1.698165 1.577590 -1.354156 18 1 0 1.038406 3.239473 -1.272528 19 1 0 -1.754051 -0.436967 0.753060 20 1 0 -3.728419 0.867843 0.518729 21 1 0 -3.104934 3.208666 -0.396551 22 1 0 -2.334754 2.619323 1.089723 23 1 0 -0.259728 4.016748 2.501456 24 1 0 0.030096 4.354155 0.786480 25 1 0 1.308491 4.668301 1.982338 26 1 0 0.965737 2.023873 3.608238 27 1 0 2.494673 2.750701 3.087533 28 1 0 2.120296 1.080079 2.638388 29 1 0 -4.899111 -2.111281 -1.532352 30 1 0 -5.723387 -0.600980 -1.971542 31 1 0 -5.086761 -0.827883 -0.326581 32 1 0 -3.325246 -1.701848 -3.541603 33 1 0 -2.317408 -0.233215 -3.532686 34 1 0 -4.065324 -0.129124 -3.896239 35 8 0 -0.478216 0.431355 -2.171893 36 6 0 2.042938 -1.961204 0.083548 37 6 0 1.156205 -1.249833 0.860943 38 6 0 -0.590812 0.426689 -0.855376 39 8 0 0.446559 -0.576412 -0.890555 40 1 0 1.442030 -0.269652 1.214954 41 1 0 1.802612 -2.998522 -0.135065 42 6 0 3.253258 -1.466159 -0.518354 43 6 0 3.999358 -2.341588 -1.324798 44 6 0 3.712371 -0.149128 -0.337553 45 6 0 5.169089 -1.917003 -1.934334 46 1 0 3.650704 -3.358410 -1.469011 47 6 0 4.877321 0.270756 -0.953223 48 1 0 3.154515 0.556441 0.267302 49 6 0 5.608134 -0.609863 -1.750421 50 1 0 5.736610 -2.600648 -2.553874 51 1 0 5.221084 1.288888 -0.814663 52 1 0 6.521059 -0.274057 -2.228444 53 6 0 0.047497 -1.883968 1.591708 54 6 0 -0.361608 -1.327151 2.805747 55 6 0 -0.637138 -2.994656 1.090372 56 6 0 -1.424227 -1.876190 3.512065 57 1 0 0.147950 -0.450589 3.188779 58 6 0 -1.699629 -3.539960 1.794883 59 1 0 -0.366410 -3.410415 0.126751 60 6 0 -2.096785 -2.983325 3.007651 61 1 0 -1.731607 -1.433875 4.452543 62 1 0 -2.230379 -4.393665 1.389813 63 1 0 -2.932156 -3.407720 3.552400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1709869 0.1128576 0.1026549 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 3819.5444394381 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 = 3819.4803292723 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= 1.55D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 44907483. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3864. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 3852 146. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3864. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3856 2114. Error on total polarization charges = 0.01505 SCF Done: E(RwB97XD) = -1535.15629511 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.13580331D+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 9.92D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 2.48D+01 7.68D-01. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 7.61D-01 1.20D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 9.01D-03 7.30D-03. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 6.78D-05 7.14D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 4.47D-07 5.03D-05. 178 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 2.81D-09 4.39D-06. 66 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 1.67D-11 2.44D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 9.36D-14 1.80D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 6.60D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1384 with 192 vectors. Isotropic polarizability for W= 0.000000 470.17 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 -- -19.29795 -19.27251 -19.26535 -19.26419 -19.25672 Alpha occ. eigenvalues -- -19.25186 -19.23829 -10.40117 -10.39581 -10.38933 Alpha occ. eigenvalues -- -10.38529 -10.34581 -10.34366 -10.33720 -10.33701 Alpha occ. eigenvalues -- -10.33460 -10.33309 -10.31886 -10.31095 -10.31083 Alpha occ. eigenvalues -- -10.30886 -10.30720 -10.30217 -10.30210 -10.29768 Alpha occ. eigenvalues -- -10.29739 -10.29619 -10.29569 -10.29536 -10.28099 Alpha occ. eigenvalues -- -10.27337 -10.27024 -10.26507 -1.22851 -1.20498 Alpha occ. eigenvalues -- -1.17760 -1.15777 -1.10946 -1.10199 -1.02174 Alpha occ. eigenvalues -- -0.98770 -0.97711 -0.92753 -0.91938 -0.91292 Alpha occ. eigenvalues -- -0.88136 -0.86789 -0.85895 -0.85167 -0.83507 Alpha occ. eigenvalues -- -0.82938 -0.80700 -0.79748 -0.79211 -0.75580 Alpha occ. eigenvalues -- -0.73907 -0.72722 -0.72217 -0.71590 -0.69971 Alpha occ. eigenvalues -- -0.68869 -0.67702 -0.66733 -0.66340 -0.63344 Alpha occ. eigenvalues -- -0.62331 -0.61999 -0.61400 -0.60520 -0.58846 Alpha occ. eigenvalues -- -0.58469 -0.57871 -0.57358 -0.56761 -0.55651 Alpha occ. eigenvalues -- -0.55539 -0.55100 -0.54393 -0.54196 -0.53769 Alpha occ. eigenvalues -- -0.53298 -0.53258 -0.52386 -0.51822 -0.51617 Alpha occ. eigenvalues -- -0.51413 -0.50315 -0.50224 -0.48863 -0.48637 Alpha occ. eigenvalues -- -0.48365 -0.48139 -0.47972 -0.47689 -0.47530 Alpha occ. eigenvalues -- -0.47308 -0.46117 -0.45809 -0.45406 -0.45051 Alpha occ. eigenvalues -- -0.44897 -0.44530 -0.43973 -0.43912 -0.43705 Alpha occ. eigenvalues -- -0.43413 -0.42871 -0.42543 -0.41410 -0.40823 Alpha occ. eigenvalues -- -0.39143 -0.37864 -0.36898 -0.36668 -0.35785 Alpha occ. eigenvalues -- -0.35206 -0.35039 -0.34397 -0.34168 -0.32279 Alpha occ. eigenvalues -- -0.29330 Alpha virt. eigenvalues -- -0.07447 0.00426 0.04516 0.04969 0.06626 Alpha virt. eigenvalues -- 0.10987 0.11975 0.12266 0.12683 0.13370 Alpha virt. eigenvalues -- 0.14130 0.14392 0.15203 0.15975 0.16118 Alpha virt. eigenvalues -- 0.16472 0.16865 0.16969 0.17367 0.17758 Alpha virt. eigenvalues -- 0.18020 0.18396 0.18865 0.19280 0.19559 Alpha virt. eigenvalues -- 0.20370 0.20475 0.20717 0.20975 0.21490 Alpha virt. eigenvalues -- 0.21678 0.21886 0.22181 0.22555 0.22711 Alpha virt. eigenvalues -- 0.23189 0.23474 0.23796 0.24152 0.25011 Alpha virt. eigenvalues -- 0.25139 0.25746 0.26172 0.26671 0.27673 Alpha virt. eigenvalues -- 0.28410 0.28601 0.29459 0.30376 0.30952 Alpha virt. eigenvalues -- 0.31086 0.31634 0.31747 0.32065 0.32845 Alpha virt. eigenvalues -- 0.33525 0.34521 0.34728 0.35171 0.35317 Alpha virt. eigenvalues -- 0.36126 0.36324 0.36607 0.36711 0.37152 Alpha virt. eigenvalues -- 0.37617 0.37850 0.38737 0.39151 0.39470 Alpha virt. eigenvalues -- 0.40198 0.40856 0.40999 0.41854 0.42264 Alpha virt. eigenvalues -- 0.42989 0.43915 0.44685 0.45348 0.45879 Alpha virt. eigenvalues -- 0.46523 0.46896 0.47130 0.47748 0.47886 Alpha virt. eigenvalues -- 0.48426 0.48666 0.48926 0.49600 0.49839 Alpha virt. eigenvalues -- 0.49979 0.50368 0.50642 0.51028 0.51535 Alpha virt. eigenvalues -- 0.51664 0.51960 0.52402 0.52563 0.52920 Alpha virt. eigenvalues -- 0.53485 0.54050 0.54220 0.54390 0.54907 Alpha virt. eigenvalues -- 0.55100 0.55835 0.56262 0.56840 0.57287 Alpha virt. eigenvalues -- 0.58148 0.58440 0.58583 0.59504 0.59744 Alpha virt. eigenvalues -- 0.60125 0.60751 0.61104 0.61445 0.62061 Alpha virt. eigenvalues -- 0.62204 0.62345 0.62696 0.63697 0.64681 Alpha virt. eigenvalues -- 0.64862 0.65231 0.65741 0.65790 0.66665 Alpha virt. eigenvalues -- 0.66724 0.66846 0.67200 0.67440 0.67686 Alpha virt. eigenvalues -- 0.68046 0.68397 0.68479 0.68929 0.68986 Alpha virt. eigenvalues -- 0.69365 0.69774 0.69980 0.70412 0.70809 Alpha virt. eigenvalues -- 0.71199 0.71406 0.71602 0.71899 0.72251 Alpha virt. eigenvalues -- 0.72453 0.72916 0.73493 0.73923 0.74588 Alpha virt. eigenvalues -- 0.75786 0.76257 0.76673 0.77280 0.77672 Alpha virt. eigenvalues -- 0.78920 0.79348 0.79920 0.80130 0.80656 Alpha virt. eigenvalues -- 0.80698 0.80930 0.81647 0.82343 0.82948 Alpha virt. eigenvalues -- 0.84673 0.85641 0.86462 0.86827 0.87201 Alpha virt. eigenvalues -- 0.88414 0.88628 0.89498 0.90139 0.90693 Alpha virt. eigenvalues -- 0.90908 0.91579 0.92281 0.92893 0.93940 Alpha virt. eigenvalues -- 0.94644 0.95651 0.96148 0.96547 0.96998 Alpha virt. eigenvalues -- 0.97602 0.98374 0.98765 0.99733 1.00506 Alpha virt. eigenvalues -- 1.00796 1.01020 1.01384 1.02014 1.03546 Alpha virt. eigenvalues -- 1.04343 1.04557 1.05605 1.07252 1.07533 Alpha virt. eigenvalues -- 1.08468 1.09015 1.09405 1.10148 1.11505 Alpha virt. eigenvalues -- 1.11732 1.12454 1.12584 1.12968 1.13448 Alpha virt. eigenvalues -- 1.14075 1.14600 1.15151 1.15732 1.16507 Alpha virt. eigenvalues -- 1.16900 1.17476 1.18086 1.18784 1.19690 Alpha virt. eigenvalues -- 1.19912 1.20358 1.21145 1.22516 1.23032 Alpha virt. eigenvalues -- 1.23265 1.23920 1.25220 1.26640 1.27562 Alpha virt. eigenvalues -- 1.28245 1.28971 1.30309 1.31788 1.32402 Alpha virt. eigenvalues -- 1.32652 1.33979 1.34205 1.35442 1.36356 Alpha virt. eigenvalues -- 1.37630 1.38196 1.38891 1.40601 1.42975 Alpha virt. eigenvalues -- 1.43653 1.45052 1.45171 1.45803 1.46981 Alpha virt. eigenvalues -- 1.47095 1.48300 1.48976 1.49657 1.50561 Alpha virt. eigenvalues -- 1.51164 1.51723 1.52201 1.53236 1.53434 Alpha virt. eigenvalues -- 1.53621 1.54483 1.54685 1.54898 1.55161 Alpha virt. eigenvalues -- 1.55552 1.55881 1.56929 1.57249 1.57600 Alpha virt. eigenvalues -- 1.58263 1.58535 1.59051 1.59605 1.60427 Alpha virt. eigenvalues -- 1.60966 1.61653 1.62217 1.62334 1.62756 Alpha virt. eigenvalues -- 1.62911 1.63156 1.63791 1.64211 1.64581 Alpha virt. eigenvalues -- 1.65158 1.65733 1.66411 1.66425 1.67040 Alpha virt. eigenvalues -- 1.67525 1.67614 1.68305 1.69042 1.69703 Alpha virt. eigenvalues -- 1.70083 1.70550 1.70663 1.71107 1.71825 Alpha virt. eigenvalues -- 1.71969 1.72652 1.72982 1.73582 1.74151 Alpha virt. eigenvalues -- 1.75133 1.75986 1.76743 1.77065 1.77389 Alpha virt. eigenvalues -- 1.77879 1.78171 1.78487 1.79825 1.80131 Alpha virt. eigenvalues -- 1.80983 1.81614 1.81807 1.82284 1.82573 Alpha virt. eigenvalues -- 1.83473 1.83798 1.84617 1.84858 1.85480 Alpha virt. eigenvalues -- 1.85621 1.86206 1.86894 1.87121 1.87957 Alpha virt. eigenvalues -- 1.88627 1.88722 1.89778 1.90937 1.91448 Alpha virt. eigenvalues -- 1.92178 1.92722 1.93715 1.93976 1.94840 Alpha virt. eigenvalues -- 1.95742 1.96401 1.97229 1.97431 1.97817 Alpha virt. eigenvalues -- 1.98176 1.98557 1.98968 1.99167 1.99356 Alpha virt. eigenvalues -- 1.99767 1.99956 2.00378 2.00830 2.01006 Alpha virt. eigenvalues -- 2.01658 2.01923 2.02157 2.03203 2.03435 Alpha virt. eigenvalues -- 2.03475 2.04877 2.05502 2.06510 2.07155 Alpha virt. eigenvalues -- 2.07821 2.08128 2.08847 2.10215 2.10481 Alpha virt. eigenvalues -- 2.11686 2.12338 2.14626 2.15559 2.16408 Alpha virt. eigenvalues -- 2.16774 2.17491 2.18047 2.19009 2.19968 Alpha virt. eigenvalues -- 2.21698 2.22175 2.23324 2.24276 2.25386 Alpha virt. eigenvalues -- 2.26361 2.26568 2.27356 2.28214 2.29225 Alpha virt. eigenvalues -- 2.30200 2.31266 2.32435 2.33874 2.34441 Alpha virt. eigenvalues -- 2.35717 2.36408 2.37489 2.38469 2.39154 Alpha virt. eigenvalues -- 2.39542 2.39773 2.41459 2.41658 2.42331 Alpha virt. eigenvalues -- 2.42765 2.43316 2.43588 2.43727 2.45289 Alpha virt. eigenvalues -- 2.45694 2.46421 2.46844 2.47969 2.49540 Alpha virt. eigenvalues -- 2.50086 2.50274 2.51546 2.52513 2.53007 Alpha virt. eigenvalues -- 2.53954 2.54463 2.55803 2.56490 2.57108 Alpha virt. eigenvalues -- 2.58033 2.58600 2.60548 2.60959 2.61603 Alpha virt. eigenvalues -- 2.62860 2.63405 2.63681 2.64441 2.65146 Alpha virt. eigenvalues -- 2.65462 2.65666 2.66397 2.66799 2.67259 Alpha virt. eigenvalues -- 2.68246 2.68589 2.68921 2.69484 2.69861 Alpha virt. eigenvalues -- 2.69990 2.70805 2.71069 2.71586 2.71801 Alpha virt. eigenvalues -- 2.72433 2.72749 2.74149 2.74178 2.74424 Alpha virt. eigenvalues -- 2.74975 2.75738 2.76826 2.77436 2.77757 Alpha virt. eigenvalues -- 2.78783 2.79550 2.80922 2.81474 2.82696 Alpha virt. eigenvalues -- 2.83784 2.84995 2.85238 2.85523 2.86271 Alpha virt. eigenvalues -- 2.86768 2.88222 2.88785 2.90707 2.90995 Alpha virt. eigenvalues -- 2.91889 2.92202 2.92583 2.93409 2.93893 Alpha virt. eigenvalues -- 2.94803 2.95039 2.95649 2.95951 2.96782 Alpha virt. eigenvalues -- 2.97274 2.98288 2.99304 2.99999 3.00171 Alpha virt. eigenvalues -- 3.00786 3.00995 3.02428 3.02915 3.03726 Alpha virt. eigenvalues -- 3.05241 3.06403 3.07206 3.08442 3.08654 Alpha virt. eigenvalues -- 3.09750 3.11455 3.12948 3.14393 3.15446 Alpha virt. eigenvalues -- 3.16804 3.17633 3.18109 3.19222 3.19747 Alpha virt. eigenvalues -- 3.20186 3.20967 3.21427 3.21870 3.23802 Alpha virt. eigenvalues -- 3.24993 3.26476 3.26707 3.27980 3.29669 Alpha virt. eigenvalues -- 3.30257 3.31193 3.31977 3.32614 3.34066 Alpha virt. eigenvalues -- 3.35093 3.36111 3.37945 3.39151 3.40428 Alpha virt. eigenvalues -- 3.41012 3.42127 3.43085 3.45129 3.45316 Alpha virt. eigenvalues -- 3.46094 3.46709 3.48888 3.50134 3.51665 Alpha virt. eigenvalues -- 3.52820 3.54715 3.56327 3.59137 3.60272 Alpha virt. eigenvalues -- 3.60978 3.62093 3.62558 3.64338 3.69106 Alpha virt. eigenvalues -- 3.73590 3.75440 3.76529 3.81937 3.87579 Alpha virt. eigenvalues -- 3.87823 3.88039 3.89237 3.90108 3.91860 Alpha virt. eigenvalues -- 3.92668 3.93061 3.95091 3.95911 4.01053 Alpha virt. eigenvalues -- 4.03232 4.04561 4.06383 4.07142 4.09247 Alpha virt. eigenvalues -- 4.10751 4.11595 4.12830 4.13469 4.14465 Alpha virt. eigenvalues -- 4.20368 4.21558 4.22553 4.23577 4.24464 Alpha virt. eigenvalues -- 4.25074 4.27380 4.27741 4.28442 4.31698 Alpha virt. eigenvalues -- 4.33772 4.38144 4.38745 4.43086 4.44332 Alpha virt. eigenvalues -- 4.45749 4.65930 4.92858 4.93751 5.04469 Alpha virt. eigenvalues -- 5.10508 5.15589 5.16392 5.18193 5.20101 Alpha virt. eigenvalues -- 5.22670 5.25449 5.27883 5.34834 5.42368 Alpha virt. eigenvalues -- 5.44087 5.45766 5.50799 5.56828 5.65241 Alpha virt. eigenvalues -- 5.69539 5.79437 5.85662 5.93686 5.97134 Alpha virt. eigenvalues -- 23.63898 23.73742 23.77160 23.80555 23.81450 Alpha virt. eigenvalues -- 23.86230 23.96175 23.97883 23.99629 24.01019 Alpha virt. eigenvalues -- 24.03206 24.04582 24.04872 24.05283 24.06709 Alpha virt. eigenvalues -- 24.07417 24.07941 24.08371 24.08866 24.17637 Alpha virt. eigenvalues -- 24.19441 24.23068 24.23730 24.23858 24.31863 Alpha virt. eigenvalues -- 24.32897 50.01067 50.06497 50.07738 50.08709 Alpha virt. eigenvalues -- 50.12290 50.13835 50.15733 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.040098 2 O -0.381330 3 C 0.079256 4 O -0.366781 5 C 0.021464 6 O -0.390848 7 C -0.037877 8 O -0.383150 9 C 0.016530 10 O -0.376317 11 C -0.243166 12 C -0.290008 13 C 0.109557 14 C 0.149770 15 C -0.243782 16 C -0.267424 17 H 0.150623 18 H 0.147883 19 H 0.182104 20 H 0.147380 21 H 0.142788 22 H 0.144974 23 H 0.135209 24 H 0.131897 25 H 0.132640 26 H 0.148362 27 H 0.145175 28 H 0.136425 29 H 0.126564 30 H 0.123927 31 H 0.118657 32 H 0.120191 33 H 0.128331 34 H 0.121765 35 O -0.402449 36 C 0.036863 37 C -0.144841 38 C 0.416736 39 O -0.341451 40 H 0.172899 41 H 0.156835 42 C -0.083762 43 C -0.061658 44 C -0.079386 45 C -0.124614 46 H 0.138853 47 C -0.136027 48 H 0.158977 49 C -0.086340 50 H 0.139776 51 H 0.135026 52 H 0.142821 53 C -0.057552 54 C -0.118498 55 C -0.100380 56 C -0.115654 57 H 0.140450 58 C -0.112435 59 H 0.127834 60 C -0.119417 61 H 0.130708 62 H 0.132429 63 H 0.133368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.338604 2 O -0.381330 3 C 0.079256 4 O -0.366781 5 C 0.203568 6 O -0.390848 7 C 0.109503 8 O -0.383150 9 C 0.304291 10 O -0.376317 11 C 0.156581 12 C 0.139954 13 C 0.109557 14 C 0.149770 15 C 0.125366 16 C 0.102864 35 O -0.402449 36 C 0.193698 37 C 0.028058 38 C 0.416736 39 O -0.341451 42 C -0.083762 43 C 0.077195 44 C 0.079591 45 C 0.015162 47 C -0.001001 49 C 0.056480 53 C -0.057552 54 C 0.021952 55 C 0.027455 56 C 0.015054 58 C 0.019995 60 C 0.013951 APT charges: 1 1 C 0.439899 2 O -0.983131 3 C 0.929879 4 O -1.082722 5 C 0.474021 6 O -1.076348 7 C 0.554963 8 O -1.080165 9 C 0.637570 10 O -1.079978 11 C -0.107229 12 C -0.048350 13 C 1.230122 14 C 1.292432 15 C -0.070706 16 C -0.079657 17 H 0.019570 18 H -0.029543 19 H -0.000337 20 H -0.107157 21 H -0.018831 22 H -0.028183 23 H 0.003168 24 H 0.041024 25 H -0.001492 26 H 0.016663 27 H 0.011502 28 H -0.001488 29 H -0.001922 30 H -0.016390 31 H -0.005491 32 H -0.007703 33 H 0.072764 34 H -0.016977 35 O -1.646270 36 C 0.893026 37 C -0.716540 38 C 1.089515 39 O 0.536498 40 H 0.143461 41 H 0.067109 42 C -0.483445 43 C 0.155868 44 C 0.022336 45 C -0.155396 46 H 0.066627 47 C -0.236885 48 H 0.137982 49 C 0.056682 50 H 0.043579 51 H 0.050455 52 H 0.049709 53 C 0.097065 54 C -0.100647 55 C -0.066485 56 C -0.036915 57 H 0.075542 58 C -0.057188 59 H 0.071365 60 C -0.065504 61 H 0.040287 62 H 0.042583 63 H 0.045812 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.429925 2 O -0.983131 3 C 0.929879 4 O -1.082722 5 C 0.473684 6 O -1.076348 7 C 0.447806 8 O -1.080165 9 C 0.590555 10 O -1.079978 11 C -0.064529 12 C -0.021672 13 C 1.230122 14 C 1.292432 15 C -0.094510 16 C -0.031573 35 O -1.646270 36 C 0.960135 37 C -0.573079 38 C 1.089515 39 O 0.536498 42 C -0.483445 43 C 0.222495 44 C 0.160319 45 C -0.111817 47 C -0.186431 49 C 0.106390 53 C 0.097065 54 C -0.025105 55 C 0.004879 56 C 0.003371 58 C -0.014605 60 C -0.019692 Electronic spatial extent (au): = 12576.2900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4933 Y= -1.9522 Z= 6.4020 Tot= 7.5498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -162.1956 YY= -176.8433 ZZ= -190.3077 XY= -0.9605 XZ= -16.4589 YZ= 12.6032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.2533 YY= -0.3944 ZZ= -13.8588 XY= -0.9605 XZ= -16.4589 YZ= 12.6032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.5583 YYY= -1.2366 ZZZ= 41.6514 XYY= 3.4898 XXY= -25.2841 XXZ= -56.4090 XZZ= -4.2205 YZZ= 12.5573 YYZ= -1.5272 XYZ= 22.6163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7787.8645 YYYY= -4416.7133 ZZZZ= -3477.9999 XXXY= -4.4003 XXXZ= -399.6267 YYYX= 2.0354 YYYZ= 150.9636 ZZZX= -42.5056 ZZZY= 90.3451 XXYY= -2050.1234 XXZZ= -1834.4635 YYZZ= -1333.8009 XXYZ= 119.8286 YYXZ= -103.7445 ZZXY= 64.5068 N-N= 3.819480329272D+03 E-N=-1.122731201791D+04 KE= 1.529545379775D+03 Exact polarizability: 580.951 -17.642 420.055 -47.211 -1.234 409.513 Approx polarizability: 415.780 -13.045 355.912 -12.498 -10.202 361.199 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -523.8781 -11.6291 -2.7362 0.0002 0.0005 0.0008 Low frequencies --- 4.8747 25.5588 37.0579 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 394.2655848 192.8650044 112.4425042 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 -- -523.8780 25.4902 37.0308 Red. masses -- 14.2954 5.2311 4.4843 Frc consts -- 2.3116 0.0020 0.0036 IR Inten -- 3123.7604 0.6704 1.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.03 -0.08 0.09 -0.07 0.02 2 8 0.01 0.00 0.00 0.02 0.00 -0.09 0.04 -0.05 0.05 3 6 0.01 -0.04 -0.03 0.01 0.00 -0.05 0.06 -0.02 -0.02 4 8 0.01 -0.01 0.00 0.03 0.02 -0.05 -0.01 0.01 -0.01 5 6 0.04 -0.01 -0.03 -0.01 0.03 0.03 0.02 0.03 0.02 6 8 -0.03 -0.01 0.00 -0.05 0.02 0.08 0.00 0.00 0.06 7 6 0.03 -0.01 -0.01 0.01 0.05 0.04 0.05 0.06 -0.05 8 8 -0.02 0.00 0.01 -0.04 0.02 0.06 0.06 0.00 -0.05 9 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 0.07 0.06 -0.12 10 8 0.01 0.01 0.02 0.02 0.01 -0.05 0.10 0.00 -0.09 11 6 0.00 0.00 0.00 0.05 0.02 -0.08 0.02 0.02 -0.05 12 6 0.00 0.00 0.00 0.05 0.01 -0.08 -0.07 0.02 0.05 13 6 -0.01 -0.01 0.00 0.04 0.01 -0.07 0.00 0.00 0.01 14 6 0.00 0.00 0.00 -0.08 0.01 0.11 0.02 -0.01 0.03 15 6 -0.01 0.00 0.00 -0.07 0.05 0.18 0.01 0.04 0.05 16 6 0.00 0.00 0.00 -0.14 -0.04 0.10 0.02 -0.10 0.04 17 1 -0.03 -0.02 -0.01 0.00 -0.05 -0.06 0.10 -0.11 0.07 18 1 0.01 0.00 0.00 0.02 -0.04 -0.10 0.14 -0.09 -0.02 19 1 0.02 0.00 -0.03 0.02 0.06 0.04 0.01 0.07 0.04 20 1 0.03 -0.02 0.00 0.03 0.08 0.07 0.03 0.11 -0.05 21 1 0.00 -0.01 0.00 0.03 0.05 -0.03 0.10 0.05 -0.18 22 1 -0.01 -0.01 0.00 0.06 0.09 -0.03 0.04 0.12 -0.12 23 1 0.00 0.00 0.00 0.06 0.03 -0.07 -0.01 0.06 -0.09 24 1 0.00 -0.01 0.00 0.04 0.02 -0.07 0.08 0.01 -0.08 25 1 0.00 0.00 0.00 0.06 0.01 -0.09 0.03 0.00 -0.04 26 1 0.00 0.00 0.00 0.06 0.02 -0.07 -0.11 0.06 0.02 27 1 0.00 0.00 0.00 0.06 0.01 -0.09 -0.07 0.00 0.07 28 1 0.01 0.00 0.01 0.03 0.01 -0.08 -0.09 0.00 0.10 29 1 -0.01 0.00 0.00 -0.09 0.04 0.21 -0.02 0.04 0.11 30 1 -0.01 0.00 0.00 -0.08 0.04 0.20 0.02 0.03 0.03 31 1 0.00 0.00 0.00 -0.02 0.08 0.18 0.01 0.11 0.04 32 1 -0.01 0.00 0.00 -0.17 -0.04 0.13 0.00 -0.12 0.10 33 1 0.02 0.00 0.06 -0.14 -0.07 0.05 0.03 -0.14 0.02 34 1 0.01 0.01 0.00 -0.15 -0.04 0.12 0.04 -0.12 0.01 35 8 -0.19 0.20 -0.06 -0.06 -0.03 -0.02 0.03 -0.05 0.00 36 6 0.04 0.04 -0.12 0.01 0.01 -0.03 -0.01 0.00 0.04 37 6 -0.28 0.25 -0.33 -0.02 -0.01 -0.04 -0.02 -0.02 0.05 38 6 0.06 -0.04 -0.20 -0.02 0.00 -0.02 0.03 -0.02 0.00 39 8 0.29 -0.31 0.61 -0.04 -0.02 -0.04 0.01 -0.05 0.03 40 1 0.01 0.02 0.05 -0.05 -0.01 -0.03 -0.03 -0.01 0.05 41 1 0.00 0.04 -0.07 0.03 0.01 -0.05 -0.01 0.01 0.01 42 6 -0.01 -0.01 0.01 0.03 0.02 0.03 -0.03 0.03 0.03 43 6 0.01 -0.03 -0.01 0.08 0.03 0.06 -0.10 0.09 -0.11 44 6 0.00 0.02 0.02 0.02 0.02 0.07 0.01 0.00 0.12 45 6 -0.01 -0.02 0.00 0.11 0.04 0.14 -0.14 0.14 -0.17 46 1 0.00 -0.02 -0.01 0.09 0.03 0.03 -0.12 0.11 -0.18 47 6 -0.02 0.01 0.01 0.05 0.03 0.14 -0.03 0.05 0.07 48 1 -0.02 0.03 0.00 -0.02 0.02 0.04 0.06 -0.05 0.23 49 6 -0.02 -0.01 0.01 0.10 0.04 0.18 -0.11 0.12 -0.08 50 1 0.00 -0.01 0.00 0.15 0.05 0.17 -0.20 0.19 -0.28 51 1 -0.01 0.00 0.00 0.04 0.03 0.17 -0.01 0.03 0.15 52 1 -0.03 -0.01 0.01 0.13 0.04 0.23 -0.15 0.15 -0.12 53 6 -0.03 0.03 -0.04 -0.02 -0.04 -0.06 -0.02 -0.03 0.03 54 6 0.02 0.00 -0.02 -0.04 -0.07 -0.06 -0.05 -0.04 0.03 55 6 0.00 0.00 -0.01 0.00 -0.04 -0.09 0.00 -0.04 0.02 56 6 0.02 0.00 0.00 -0.03 -0.10 -0.07 -0.05 -0.05 0.01 57 1 0.00 0.02 -0.03 -0.05 -0.07 -0.04 -0.06 -0.03 0.03 58 6 0.01 -0.01 0.00 0.00 -0.06 -0.11 -0.01 -0.05 0.01 59 1 -0.03 0.01 -0.02 0.01 -0.01 -0.10 0.01 -0.03 0.02 60 6 0.01 0.00 0.00 -0.02 -0.09 -0.10 -0.03 -0.06 0.00 61 1 0.03 0.00 0.00 -0.05 -0.12 -0.07 -0.07 -0.05 0.01 62 1 0.02 -0.01 0.01 0.01 -0.06 -0.13 0.01 -0.05 0.00 63 1 0.01 0.01 0.00 -0.02 -0.12 -0.12 -0.03 -0.07 -0.01 4 5 6 A A A Frequencies -- 42.3821 48.7581 56.3478 Red. masses -- 5.0516 4.7620 4.5517 Frc consts -- 0.0053 0.0067 0.0085 IR Inten -- 0.5084 0.1762 0.5692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.01 0.00 -0.06 0.00 0.06 0.01 2 8 0.01 0.03 -0.08 0.03 0.06 -0.10 0.00 0.04 0.01 3 6 0.00 -0.01 -0.03 0.02 -0.03 0.01 0.00 0.06 0.00 4 8 0.04 -0.01 -0.03 0.10 -0.02 0.00 -0.02 0.08 0.01 5 6 -0.03 0.00 -0.04 0.02 -0.05 0.01 0.01 0.05 0.03 6 8 -0.05 0.04 -0.08 0.02 -0.03 -0.01 0.03 0.02 0.05 7 6 -0.01 0.02 -0.01 0.02 -0.06 0.06 0.00 0.05 -0.02 8 8 0.00 0.08 -0.02 0.01 -0.01 0.05 0.03 0.01 -0.03 9 6 0.02 0.00 0.03 0.02 -0.07 0.10 -0.01 0.06 -0.04 10 8 0.00 0.00 0.00 -0.01 -0.04 0.06 0.00 0.05 -0.02 11 6 0.01 -0.01 -0.03 0.05 -0.01 0.00 0.01 0.08 -0.02 12 6 0.07 0.00 -0.07 0.18 0.01 -0.09 -0.03 0.06 0.02 13 6 0.03 0.00 -0.05 0.09 0.01 -0.05 -0.01 0.07 0.01 14 6 -0.02 0.09 -0.08 0.03 0.00 0.00 0.04 0.00 0.02 15 6 -0.04 0.10 -0.13 0.03 -0.03 -0.03 0.03 0.01 0.02 16 6 0.00 0.15 -0.08 0.04 0.06 0.00 0.06 -0.05 0.03 17 1 -0.01 -0.03 -0.05 -0.02 0.00 -0.06 -0.01 0.07 -0.01 18 1 -0.02 -0.03 -0.08 -0.06 -0.01 -0.08 0.00 0.07 0.03 19 1 -0.03 -0.04 -0.06 0.03 -0.08 0.00 0.01 0.08 0.04 20 1 -0.02 0.01 -0.02 0.02 -0.09 0.05 -0.01 0.06 -0.03 21 1 0.02 0.03 0.07 0.00 -0.05 0.16 -0.01 0.04 -0.08 22 1 0.05 -0.03 0.03 0.06 -0.12 0.10 -0.03 0.08 -0.05 23 1 0.03 -0.02 -0.02 0.09 -0.05 0.04 0.01 0.10 -0.02 24 1 -0.01 0.00 -0.02 -0.01 -0.02 0.03 0.02 0.07 -0.02 25 1 0.01 0.00 -0.04 0.04 0.01 -0.03 0.02 0.07 -0.03 26 1 0.09 -0.01 -0.05 0.23 -0.01 -0.05 -0.04 0.08 0.01 27 1 0.07 0.01 -0.09 0.18 0.02 -0.14 -0.02 0.05 0.02 28 1 0.07 0.01 -0.09 0.19 0.02 -0.13 -0.05 0.06 0.03 29 1 -0.06 0.10 -0.17 0.04 -0.03 -0.07 0.04 0.00 0.05 30 1 -0.02 0.13 -0.13 0.03 -0.02 -0.02 0.04 -0.02 -0.01 31 1 -0.06 0.06 -0.12 0.02 -0.07 -0.02 0.01 0.04 0.01 32 1 -0.01 0.16 -0.13 0.05 0.07 -0.05 0.07 -0.06 0.06 33 1 0.01 0.14 -0.05 0.03 0.07 0.02 0.06 -0.05 0.03 34 1 0.02 0.19 -0.07 0.04 0.07 0.01 0.06 -0.08 0.00 35 8 0.00 -0.01 -0.03 0.04 -0.05 0.02 0.03 0.02 0.03 36 6 -0.03 -0.01 0.02 0.02 -0.03 0.08 0.02 0.00 0.10 37 6 -0.05 -0.02 0.01 0.00 -0.04 0.06 -0.02 0.02 0.03 38 6 -0.01 -0.01 -0.03 0.03 -0.04 0.02 0.01 0.04 0.03 39 8 -0.03 -0.03 -0.01 0.03 -0.03 0.05 0.01 0.04 0.05 40 1 -0.08 -0.01 0.00 -0.03 -0.03 0.06 -0.05 0.03 0.03 41 1 -0.01 -0.02 0.03 0.05 -0.04 0.09 0.05 -0.02 0.18 42 6 -0.04 0.01 0.03 0.00 0.01 0.06 0.00 -0.02 0.05 43 6 -0.02 0.02 0.03 0.02 0.03 0.05 0.02 -0.09 0.14 44 6 -0.06 0.01 0.04 -0.07 0.04 0.01 -0.05 0.02 -0.11 45 6 -0.02 0.04 0.05 -0.03 0.08 0.00 -0.01 -0.11 0.06 46 1 0.00 0.02 0.02 0.07 0.00 0.09 0.07 -0.12 0.27 47 6 -0.06 0.03 0.06 -0.12 0.09 -0.05 -0.09 0.00 -0.20 48 1 -0.07 0.00 0.04 -0.09 0.02 0.01 -0.06 0.05 -0.16 49 6 -0.04 0.05 0.06 -0.10 0.11 -0.06 -0.08 -0.06 -0.12 50 1 0.00 0.06 0.05 -0.02 0.10 -0.01 0.01 -0.16 0.13 51 1 -0.07 0.04 0.07 -0.18 0.11 -0.09 -0.14 0.03 -0.33 52 1 -0.04 0.06 0.07 -0.14 0.15 -0.11 -0.11 -0.07 -0.19 53 6 -0.02 -0.04 0.04 -0.03 -0.03 0.03 -0.02 -0.02 0.00 54 6 -0.01 -0.03 0.04 -0.11 0.02 -0.02 -0.06 -0.08 0.02 55 6 0.03 -0.10 0.10 0.01 -0.05 0.03 0.03 -0.02 -0.05 56 6 0.07 -0.09 0.11 -0.18 0.07 -0.09 -0.03 -0.16 -0.01 57 1 -0.05 0.01 -0.01 -0.14 0.04 -0.03 -0.10 -0.07 0.06 58 6 0.11 -0.16 0.17 -0.06 -0.01 -0.03 0.05 -0.10 -0.08 59 1 0.02 -0.12 0.10 0.08 -0.10 0.07 0.05 0.03 -0.07 60 6 0.13 -0.16 0.18 -0.16 0.06 -0.10 0.03 -0.18 -0.05 61 1 0.09 -0.09 0.11 -0.25 0.12 -0.14 -0.06 -0.22 0.01 62 1 0.16 -0.22 0.23 -0.04 -0.02 -0.04 0.09 -0.11 -0.11 63 1 0.20 -0.22 0.24 -0.21 0.10 -0.15 0.05 -0.24 -0.07 7 8 9 A A A Frequencies -- 68.6719 74.0485 81.2367 Red. masses -- 4.1780 4.4201 4.0319 Frc consts -- 0.0116 0.0143 0.0157 IR Inten -- 2.4418 5.7268 1.4154 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.04 0.01 -0.09 0.00 -0.02 -0.05 -0.01 2 8 -0.01 -0.09 0.07 0.00 -0.09 0.01 -0.02 0.01 -0.03 3 6 -0.01 -0.03 0.00 0.00 -0.06 -0.01 -0.02 -0.03 0.02 4 8 -0.05 -0.02 0.01 -0.02 -0.05 0.00 0.00 0.02 0.02 5 6 -0.03 0.00 -0.01 -0.05 -0.02 0.01 -0.03 -0.04 0.03 6 8 -0.06 0.02 -0.02 -0.08 0.00 0.01 -0.05 -0.01 0.00 7 6 -0.01 0.03 0.00 -0.01 0.02 -0.01 -0.02 -0.03 0.07 8 8 -0.02 0.04 0.01 0.01 0.04 -0.02 -0.03 0.02 0.07 9 6 0.02 0.02 -0.02 0.02 0.00 -0.02 -0.01 -0.04 0.07 10 8 0.02 -0.01 -0.02 0.02 -0.04 -0.02 -0.04 -0.04 0.02 11 6 -0.01 -0.03 -0.01 0.02 -0.05 -0.03 -0.04 0.08 -0.15 12 6 -0.10 -0.03 0.07 -0.03 -0.05 0.01 -0.03 0.18 0.01 13 6 -0.04 -0.04 0.03 -0.01 -0.06 0.00 -0.02 0.07 -0.04 14 6 -0.06 0.05 0.00 -0.04 0.04 -0.02 -0.02 0.04 -0.01 15 6 -0.07 0.08 0.02 -0.08 0.11 -0.06 -0.03 0.01 -0.10 16 6 -0.09 0.05 0.00 -0.01 0.03 -0.02 0.03 0.13 -0.02 17 1 0.02 -0.06 0.05 0.00 -0.10 0.01 -0.02 -0.09 0.02 18 1 0.05 -0.05 0.05 0.03 -0.09 -0.01 -0.02 -0.08 -0.06 19 1 -0.04 -0.02 -0.01 -0.07 -0.02 0.01 -0.04 -0.08 0.02 20 1 0.00 0.04 0.01 -0.03 0.04 -0.03 -0.02 -0.04 0.07 21 1 0.03 0.02 -0.03 0.04 0.02 -0.02 -0.02 -0.03 0.11 22 1 0.02 0.04 -0.02 0.03 0.01 -0.02 0.04 -0.05 0.07 23 1 -0.04 0.01 -0.04 0.01 -0.02 -0.04 -0.06 0.14 -0.17 24 1 0.03 -0.03 -0.03 0.03 -0.05 -0.04 -0.02 0.02 -0.19 25 1 -0.01 -0.04 0.01 0.03 -0.06 -0.03 -0.05 0.11 -0.17 26 1 -0.13 0.01 0.04 -0.05 -0.04 0.00 -0.04 0.25 0.01 27 1 -0.09 -0.05 0.08 -0.04 -0.05 0.02 -0.03 0.20 -0.05 28 1 -0.12 -0.05 0.10 -0.03 -0.05 0.03 -0.04 0.16 0.09 29 1 -0.10 0.08 0.02 -0.13 0.10 -0.05 -0.03 0.02 -0.16 30 1 -0.06 0.11 0.04 -0.04 0.14 -0.09 -0.01 0.05 -0.10 31 1 -0.04 0.08 0.03 -0.10 0.12 -0.07 -0.07 -0.05 -0.09 32 1 -0.13 0.05 -0.01 -0.06 0.03 -0.02 0.05 0.15 -0.09 33 1 -0.07 0.02 -0.01 0.01 -0.02 0.01 0.04 0.15 0.04 34 1 -0.07 0.09 0.01 0.03 0.06 -0.03 0.05 0.17 -0.01 35 8 -0.01 -0.04 0.00 -0.01 -0.10 0.01 -0.01 -0.06 0.05 36 6 0.08 0.00 0.04 0.08 -0.02 0.08 0.04 0.03 0.05 37 6 0.04 0.01 -0.01 0.04 0.00 0.01 0.05 0.03 0.06 38 6 -0.01 -0.03 0.00 -0.02 -0.06 0.02 -0.02 -0.04 0.05 39 8 -0.01 -0.03 0.01 -0.03 -0.06 0.04 0.00 -0.03 0.06 40 1 0.01 0.04 -0.05 0.02 0.02 -0.02 0.04 0.03 0.06 41 1 0.12 -0.02 0.09 0.12 -0.04 0.14 0.02 0.04 0.04 42 6 0.07 0.00 0.02 0.06 0.00 0.06 0.04 0.01 0.02 43 6 0.08 -0.02 0.04 0.11 0.01 0.10 -0.05 0.00 -0.05 44 6 0.05 0.02 -0.04 -0.02 0.04 -0.03 0.12 -0.03 0.06 45 6 0.05 -0.02 0.00 0.07 0.06 0.04 -0.05 -0.04 -0.08 46 1 0.10 -0.03 0.09 0.19 -0.03 0.17 -0.11 0.03 -0.08 47 6 0.03 0.02 -0.08 -0.07 0.10 -0.09 0.12 -0.07 0.05 48 1 0.06 0.02 -0.04 -0.04 0.03 -0.04 0.17 -0.02 0.10 49 6 0.03 0.00 -0.07 -0.03 0.11 -0.06 0.04 -0.08 -0.03 50 1 0.06 -0.03 0.01 0.10 0.06 0.07 -0.12 -0.04 -0.14 51 1 0.01 0.03 -0.13 -0.15 0.13 -0.16 0.20 -0.10 0.08 52 1 0.01 0.01 -0.11 -0.08 0.15 -0.12 0.04 -0.11 -0.04 53 6 0.05 0.01 -0.01 0.03 0.01 0.02 0.04 0.01 0.03 54 6 -0.08 0.12 -0.10 0.13 -0.06 0.08 0.01 -0.04 0.04 55 6 0.16 -0.09 0.08 -0.07 0.11 -0.06 0.05 0.03 -0.04 56 6 -0.10 0.14 -0.12 0.12 -0.04 0.08 -0.01 -0.06 -0.02 57 1 -0.17 0.19 -0.15 0.21 -0.13 0.14 0.00 -0.05 0.09 58 6 0.15 -0.09 0.06 -0.09 0.14 -0.07 0.03 0.01 -0.10 59 1 0.25 -0.19 0.15 -0.13 0.19 -0.11 0.07 0.08 -0.05 60 6 0.01 0.03 -0.04 0.00 0.06 0.00 -0.01 -0.04 -0.08 61 1 -0.21 0.23 -0.20 0.19 -0.11 0.13 -0.04 -0.10 -0.01 62 1 0.24 -0.18 0.13 -0.18 0.22 -0.13 0.03 0.03 -0.15 63 1 0.00 0.04 -0.05 -0.01 0.08 -0.01 -0.03 -0.05 -0.13 10 11 12 A A A Frequencies -- 87.3340 102.8380 106.0809 Red. masses -- 4.2445 4.4574 3.6576 Frc consts -- 0.0191 0.0278 0.0243 IR Inten -- 3.4467 1.7522 0.5144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.00 0.02 -0.01 0.02 -0.02 0.01 -0.03 2 8 0.02 -0.12 -0.04 -0.02 0.11 0.03 -0.05 0.17 -0.04 3 6 -0.06 0.02 0.05 0.02 -0.02 0.02 0.00 -0.02 -0.02 4 8 -0.02 0.05 0.05 0.02 0.00 0.01 0.03 -0.06 -0.02 5 6 -0.08 0.02 0.08 0.00 0.01 0.06 -0.02 0.01 0.02 6 8 -0.06 -0.02 0.12 -0.03 0.00 0.10 -0.06 -0.01 0.06 7 6 -0.07 0.02 -0.03 0.02 0.03 0.03 0.00 0.03 -0.04 8 8 0.03 -0.02 -0.07 0.06 0.03 0.01 0.08 0.02 -0.08 9 6 -0.07 0.02 0.00 0.03 0.02 0.02 0.00 0.01 0.00 10 8 -0.05 0.03 0.05 0.03 -0.01 0.01 0.01 0.00 0.02 11 6 0.20 0.02 -0.03 -0.16 0.05 -0.04 -0.16 -0.08 0.17 12 6 0.08 -0.05 -0.02 -0.05 0.16 0.03 0.09 -0.06 -0.08 13 6 0.07 -0.03 -0.01 -0.05 0.08 0.01 -0.02 -0.01 0.00 14 6 0.03 -0.03 -0.02 0.04 0.02 0.02 0.00 0.01 0.00 15 6 -0.03 0.02 -0.14 -0.01 0.08 -0.05 -0.06 0.14 -0.01 16 6 0.18 -0.11 0.01 0.12 -0.01 0.04 0.03 -0.11 0.02 17 1 -0.13 -0.03 -0.06 0.06 -0.04 0.09 0.03 -0.02 0.04 18 1 -0.04 0.00 0.05 0.00 -0.06 -0.06 -0.06 -0.05 -0.12 19 1 -0.10 0.07 0.10 0.01 0.04 0.07 -0.03 0.04 0.03 20 1 -0.13 0.05 -0.08 0.00 0.04 0.01 -0.05 0.04 -0.08 21 1 -0.05 0.03 -0.02 0.04 0.03 0.02 0.02 0.03 0.01 22 1 -0.11 0.01 0.00 0.04 0.03 0.02 -0.01 -0.02 0.00 23 1 0.25 0.12 0.02 -0.21 0.01 -0.09 -0.14 -0.25 0.19 24 1 0.16 0.02 -0.01 -0.11 0.02 -0.07 -0.22 -0.04 0.21 25 1 0.27 -0.03 -0.11 -0.22 0.10 0.01 -0.22 -0.02 0.21 26 1 0.11 0.03 0.01 -0.06 0.18 0.03 0.14 -0.21 -0.04 27 1 0.15 -0.11 -0.07 -0.07 0.18 0.01 0.04 0.00 -0.06 28 1 0.00 -0.09 -0.01 -0.04 0.16 0.07 0.19 0.00 -0.19 29 1 -0.04 0.02 -0.08 -0.04 0.08 -0.02 -0.13 0.12 0.06 30 1 0.05 0.01 -0.26 0.05 0.10 -0.12 0.00 0.16 -0.07 31 1 -0.15 0.08 -0.17 -0.07 0.11 -0.07 -0.09 0.22 -0.03 32 1 0.21 -0.13 0.08 0.12 -0.02 0.07 -0.04 -0.13 0.10 33 1 0.19 -0.12 0.08 0.14 -0.04 0.09 0.06 -0.19 0.02 34 1 0.22 -0.17 -0.09 0.16 -0.02 -0.01 0.08 -0.11 -0.04 35 8 -0.10 0.02 0.07 -0.02 -0.01 0.03 -0.02 -0.06 0.00 36 6 -0.01 0.02 -0.04 -0.01 -0.12 -0.12 0.02 0.05 0.04 37 6 0.00 0.01 -0.03 0.01 -0.14 -0.08 0.02 0.04 0.03 38 6 -0.08 0.01 0.07 0.00 -0.02 0.03 -0.02 -0.02 0.00 39 8 -0.07 0.02 0.03 -0.02 -0.05 0.00 -0.01 -0.02 0.02 40 1 0.00 0.01 -0.02 0.05 -0.16 -0.04 0.00 0.05 0.02 41 1 -0.01 0.02 -0.05 -0.01 -0.11 -0.16 0.02 0.04 0.05 42 6 0.00 0.02 -0.04 -0.01 -0.08 -0.09 0.02 0.03 0.02 43 6 0.00 0.03 -0.04 0.07 -0.04 -0.06 -0.03 0.01 -0.01 44 6 0.01 0.02 -0.01 -0.08 -0.06 -0.06 0.07 0.01 0.02 45 6 0.02 0.02 0.00 0.09 0.02 0.01 -0.03 -0.04 -0.03 46 1 -0.01 0.03 -0.06 0.13 -0.06 -0.08 -0.08 0.02 0.00 47 6 0.03 0.01 0.02 -0.08 0.00 -0.01 0.08 -0.03 0.00 48 1 0.00 0.02 -0.02 -0.13 -0.09 -0.08 0.10 0.03 0.03 49 6 0.04 0.01 0.03 0.01 0.04 0.03 0.03 -0.06 -0.03 50 1 0.03 0.02 0.00 0.16 0.05 0.05 -0.08 -0.05 -0.05 51 1 0.04 0.00 0.05 -0.14 0.02 0.01 0.12 -0.05 0.00 52 1 0.06 0.00 0.06 0.02 0.09 0.08 0.03 -0.09 -0.04 53 6 0.01 0.01 -0.02 0.01 -0.11 -0.05 0.02 0.03 0.02 54 6 -0.02 0.03 -0.03 0.05 -0.04 -0.07 -0.01 0.01 0.02 55 6 0.03 -0.02 0.00 -0.03 -0.11 0.01 0.04 0.03 0.00 56 6 -0.01 0.03 -0.03 0.03 0.05 -0.04 -0.02 -0.01 -0.01 57 1 -0.04 0.05 -0.05 0.09 -0.04 -0.12 -0.03 0.02 0.04 58 6 0.04 -0.02 0.01 -0.05 -0.02 0.05 0.04 0.00 -0.03 59 1 0.04 -0.04 0.01 -0.05 -0.17 0.03 0.06 0.05 0.00 60 6 0.01 0.00 -0.01 -0.03 0.06 0.02 0.01 -0.01 -0.03 61 1 -0.03 0.05 -0.05 0.05 0.11 -0.06 -0.04 -0.02 -0.01 62 1 0.06 -0.04 0.02 -0.09 -0.02 0.10 0.06 0.00 -0.05 63 1 0.02 0.00 -0.01 -0.04 0.13 0.04 0.00 -0.03 -0.05 13 14 15 A A A Frequencies -- 127.4360 141.3477 155.0534 Red. masses -- 4.0325 4.8411 5.1096 Frc consts -- 0.0386 0.0570 0.0724 IR Inten -- 6.6123 13.8197 0.4822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.04 0.04 -0.01 -0.05 0.08 -0.03 2 8 -0.01 0.00 -0.01 -0.03 0.07 -0.02 -0.04 0.02 -0.03 3 6 0.01 0.01 -0.08 -0.04 0.05 0.01 -0.04 0.06 -0.03 4 8 -0.03 -0.02 -0.08 -0.03 0.07 0.01 -0.07 0.09 -0.03 5 6 0.03 0.05 0.05 -0.04 0.04 -0.01 -0.01 0.02 -0.01 6 8 -0.03 0.02 0.14 0.00 0.03 -0.02 0.00 0.03 -0.04 7 6 0.02 0.04 0.09 -0.05 0.03 -0.03 -0.02 0.03 -0.03 8 8 -0.10 0.00 0.15 -0.08 0.00 -0.01 -0.03 0.02 -0.02 9 6 0.03 0.07 -0.05 -0.06 0.04 -0.05 -0.05 0.05 -0.08 10 8 0.02 0.01 -0.11 -0.04 0.04 -0.02 -0.05 0.03 -0.08 11 6 -0.04 -0.06 0.05 0.02 0.04 0.08 0.06 0.03 0.06 12 6 -0.07 -0.13 -0.04 0.05 -0.02 -0.05 -0.03 -0.09 -0.05 13 6 -0.03 -0.05 -0.02 0.00 0.04 0.00 -0.02 0.01 -0.01 14 6 0.02 0.00 0.06 -0.03 -0.01 -0.01 -0.02 0.02 -0.02 15 6 0.03 -0.13 -0.10 0.00 -0.07 0.00 -0.01 0.01 0.02 16 6 0.18 0.14 0.07 -0.03 0.01 -0.01 -0.06 0.04 -0.02 17 1 0.04 0.01 -0.02 -0.04 0.03 0.01 -0.06 0.12 -0.08 18 1 0.05 0.01 -0.04 -0.04 0.03 -0.03 -0.07 0.12 0.03 19 1 0.10 0.09 0.05 -0.05 0.05 0.00 -0.03 0.00 -0.01 20 1 0.09 0.06 0.17 -0.04 0.04 -0.01 -0.02 0.04 -0.02 21 1 0.02 0.03 -0.10 -0.05 0.03 -0.10 -0.06 0.01 -0.13 22 1 0.07 0.17 -0.06 -0.10 0.07 -0.06 -0.06 0.11 -0.09 23 1 -0.04 -0.11 0.05 0.07 0.02 0.13 0.15 0.06 0.14 24 1 -0.04 -0.02 0.07 -0.04 0.06 0.12 -0.02 0.06 0.11 25 1 -0.05 -0.07 0.09 0.04 0.03 0.05 0.12 0.00 -0.03 26 1 -0.10 -0.23 -0.07 0.09 -0.04 -0.01 -0.05 -0.20 -0.08 27 1 -0.11 -0.12 0.06 0.08 -0.06 -0.07 -0.06 -0.10 0.05 28 1 -0.01 -0.10 -0.10 0.01 -0.03 -0.11 0.01 -0.06 -0.14 29 1 0.14 -0.12 -0.16 0.06 -0.07 0.00 -0.01 0.01 0.02 30 1 0.05 -0.17 -0.16 -0.03 -0.12 0.00 -0.03 0.00 0.04 31 1 -0.08 -0.19 -0.11 0.00 -0.08 0.00 0.02 0.01 0.02 32 1 0.33 0.15 0.00 0.02 0.01 -0.02 -0.10 0.04 -0.05 33 1 0.15 0.27 0.19 -0.05 0.06 -0.02 -0.05 0.01 -0.03 34 1 0.17 0.09 0.04 -0.06 -0.02 -0.01 -0.05 0.08 0.00 35 8 -0.02 -0.05 -0.05 0.01 0.02 0.02 0.09 -0.09 0.05 36 6 0.00 0.02 0.01 0.12 -0.15 0.11 0.01 -0.03 -0.05 37 6 -0.01 0.02 0.00 0.01 -0.06 -0.10 0.10 -0.10 0.13 38 6 0.00 0.01 -0.04 -0.02 0.04 0.03 0.01 0.02 0.03 39 8 -0.01 -0.01 -0.02 -0.03 0.03 0.04 0.07 0.01 0.19 40 1 -0.03 0.03 -0.02 -0.02 -0.04 -0.13 0.16 -0.15 0.20 41 1 0.00 0.02 0.02 0.18 -0.19 0.22 -0.03 0.00 -0.15 42 6 0.00 0.02 0.01 0.13 -0.14 0.14 -0.02 0.00 -0.10 43 6 -0.01 0.01 0.01 0.10 -0.07 0.03 0.00 0.02 -0.10 44 6 0.01 0.02 0.00 0.10 -0.14 0.18 -0.03 0.00 -0.08 45 6 -0.01 -0.01 0.00 -0.01 0.03 -0.11 0.05 0.01 -0.02 46 1 -0.02 0.01 0.02 0.13 -0.08 0.02 0.00 0.02 -0.15 47 6 0.01 0.00 -0.01 0.01 -0.05 0.08 0.02 0.00 0.00 48 1 0.02 0.02 0.00 0.12 -0.18 0.25 -0.07 0.00 -0.12 49 6 0.00 -0.01 0.00 -0.06 0.04 -0.09 0.07 -0.01 0.05 50 1 -0.02 -0.02 0.01 -0.06 0.10 -0.23 0.08 0.01 0.00 51 1 0.02 0.00 -0.01 -0.01 -0.05 0.12 0.01 -0.01 0.03 52 1 0.00 -0.02 -0.01 -0.15 0.13 -0.20 0.12 -0.02 0.14 53 6 -0.01 0.02 0.00 0.00 -0.04 -0.08 0.11 -0.12 0.12 54 6 -0.01 0.02 0.00 0.05 0.00 -0.08 0.07 -0.11 0.11 55 6 0.00 0.01 0.00 -0.03 -0.03 -0.04 0.08 -0.09 0.09 56 6 -0.01 0.01 0.00 0.07 0.03 -0.03 -0.03 -0.02 0.03 57 1 -0.02 0.02 0.00 0.08 0.00 -0.12 0.10 -0.14 0.15 58 6 0.01 0.00 0.00 -0.02 0.00 0.02 -0.02 0.00 0.01 59 1 0.01 0.01 0.00 -0.06 -0.06 -0.03 0.12 -0.12 0.12 60 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.10 0.04 -0.04 61 1 -0.02 0.01 0.00 0.11 0.06 -0.03 -0.07 0.00 0.00 62 1 0.02 0.00 0.01 -0.04 -0.01 0.06 -0.05 0.04 -0.03 63 1 0.00 0.00 0.00 0.05 0.05 0.06 -0.19 0.13 -0.12 16 17 18 A A A Frequencies -- 172.5623 198.5925 206.5779 Red. masses -- 4.0184 4.9846 1.1930 Frc consts -- 0.0705 0.1158 0.0300 IR Inten -- 0.8863 1.2706 0.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.12 -0.05 0.00 0.00 -0.01 -0.01 0.02 0.00 2 8 -0.03 -0.08 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.00 3 6 -0.05 0.05 -0.07 0.00 0.01 0.00 -0.01 0.01 -0.01 4 8 -0.05 -0.01 -0.08 0.00 0.00 -0.01 0.00 -0.03 -0.01 5 6 0.07 -0.02 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 6 8 0.02 -0.02 0.04 0.03 0.00 -0.01 0.00 0.01 0.01 7 6 0.05 -0.05 0.06 0.00 0.00 0.01 0.00 0.01 -0.01 8 8 0.13 0.02 0.02 0.03 0.01 -0.01 -0.01 0.01 0.00 9 6 -0.03 -0.05 0.15 0.00 -0.01 0.03 -0.01 0.02 0.00 10 8 -0.11 0.03 0.02 -0.01 0.01 0.02 -0.01 0.02 0.01 11 6 0.01 -0.02 -0.09 0.01 0.01 -0.03 -0.04 -0.04 -0.02 12 6 -0.14 -0.08 -0.03 -0.03 -0.01 0.00 0.03 0.01 -0.02 13 6 -0.04 -0.04 -0.06 0.00 0.01 -0.01 -0.01 -0.03 -0.01 14 6 0.05 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.16 0.04 0.03 0.01 0.01 0.01 -0.01 0.01 16 6 0.06 -0.03 0.04 0.01 -0.01 0.00 0.01 0.00 0.01 17 1 -0.09 0.22 -0.18 0.00 0.00 0.00 -0.02 0.03 -0.03 18 1 -0.09 0.21 0.11 0.01 0.00 -0.01 -0.01 0.04 0.03 19 1 0.14 -0.02 -0.01 0.02 0.00 0.00 0.01 0.03 -0.01 20 1 0.02 -0.13 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 21 1 -0.11 -0.05 0.29 -0.01 0.00 0.06 -0.01 0.02 -0.01 22 1 0.09 -0.15 0.16 0.02 -0.04 0.04 -0.03 0.02 0.00 23 1 0.00 0.04 -0.10 0.03 0.04 -0.01 -0.26 -0.13 -0.22 24 1 0.04 -0.01 -0.10 0.00 0.00 -0.02 0.20 0.05 -0.10 25 1 0.04 -0.05 -0.10 0.03 0.01 -0.06 -0.12 -0.06 0.28 26 1 -0.22 -0.15 -0.11 -0.09 -0.11 -0.05 0.18 0.44 0.14 27 1 -0.19 -0.07 0.10 -0.10 0.03 0.10 0.32 -0.20 -0.34 28 1 -0.09 -0.05 -0.04 0.04 0.03 -0.03 -0.34 -0.18 0.13 29 1 -0.11 0.15 0.06 0.01 0.01 -0.01 0.02 -0.01 0.02 30 1 0.05 0.23 0.02 0.02 0.04 0.05 0.00 -0.03 0.00 31 1 0.01 0.20 0.03 0.06 -0.02 0.02 0.00 0.01 0.00 32 1 -0.04 -0.04 0.07 0.07 -0.01 0.02 0.04 -0.01 0.02 33 1 0.10 -0.14 0.05 -0.02 0.04 -0.03 0.00 0.02 0.00 34 1 0.12 0.02 0.01 -0.03 -0.06 0.00 -0.01 -0.03 0.00 35 8 0.04 0.00 -0.06 -0.05 0.04 -0.01 0.01 0.01 -0.01 36 6 0.01 -0.04 0.03 0.06 0.09 0.00 0.01 0.00 0.00 37 6 0.00 0.00 -0.01 -0.09 -0.05 -0.03 0.01 -0.01 0.01 38 6 0.02 0.03 -0.06 -0.01 0.02 -0.01 0.00 0.02 -0.01 39 8 0.09 0.08 -0.01 -0.03 -0.01 -0.03 0.01 0.02 0.01 40 1 0.02 -0.01 -0.01 -0.21 -0.02 0.01 0.01 -0.01 0.01 41 1 0.00 -0.04 0.04 0.14 0.08 -0.05 0.01 0.00 0.00 42 6 0.02 -0.05 0.04 0.09 0.13 0.04 0.01 0.00 0.00 43 6 0.01 -0.02 0.01 0.05 0.08 0.05 0.01 0.00 0.00 44 6 0.00 -0.04 0.06 0.18 0.12 -0.02 0.01 0.00 0.00 45 6 -0.03 0.01 -0.03 0.03 -0.01 -0.03 0.00 0.00 0.00 46 1 0.01 -0.03 0.00 0.00 0.09 0.11 0.00 0.00 0.00 47 6 -0.02 -0.02 0.05 0.18 0.03 -0.10 0.01 0.00 0.00 48 1 -0.01 -0.05 0.06 0.23 0.16 -0.02 0.01 0.00 0.00 49 6 -0.04 0.01 0.00 0.10 -0.03 -0.12 0.01 0.00 -0.01 50 1 -0.04 0.04 -0.07 -0.04 -0.08 -0.03 0.00 0.00 -0.01 51 1 -0.03 -0.02 0.06 0.24 0.02 -0.16 0.01 0.00 0.00 52 1 -0.06 0.04 -0.03 0.08 -0.08 -0.20 0.00 0.00 -0.01 53 6 0.00 0.01 -0.01 -0.07 -0.14 -0.02 0.01 -0.01 0.02 54 6 0.00 0.01 -0.01 -0.02 -0.12 -0.01 0.01 -0.02 0.02 55 6 0.00 0.00 -0.01 -0.14 -0.15 0.06 0.01 -0.01 0.01 56 6 0.01 0.01 -0.01 -0.03 -0.02 0.05 -0.01 -0.01 0.01 57 1 0.00 0.01 -0.02 0.03 -0.13 -0.04 0.00 -0.02 0.02 58 6 0.00 0.00 0.00 -0.17 -0.05 0.11 -0.01 0.00 0.00 59 1 -0.01 0.00 0.00 -0.17 -0.23 0.08 0.01 -0.02 0.02 60 6 0.01 0.00 0.00 -0.13 0.02 0.10 -0.02 0.00 0.00 61 1 0.01 0.01 -0.01 0.04 0.03 0.05 -0.01 -0.01 0.01 62 1 0.01 0.00 0.01 -0.23 -0.03 0.15 -0.01 0.00 0.00 63 1 0.02 0.00 0.01 -0.16 0.10 0.12 -0.03 0.01 -0.01 19 20 21 A A A Frequencies -- 211.8252 221.3406 225.9711 Red. masses -- 1.1409 2.5879 3.5638 Frc consts -- 0.0302 0.0747 0.1072 IR Inten -- 0.1184 2.0653 1.2479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.07 -0.03 2 8 0.00 -0.01 -0.01 -0.04 0.06 0.01 -0.03 -0.01 -0.03 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 4 8 0.00 -0.01 -0.01 -0.07 0.11 0.01 -0.03 0.00 -0.01 5 6 -0.01 0.01 0.01 0.02 -0.07 0.02 -0.02 0.01 0.08 6 8 0.03 0.02 -0.02 0.01 -0.05 -0.01 0.13 0.04 -0.05 7 6 -0.01 0.01 0.00 0.04 -0.05 0.04 -0.01 0.03 0.01 8 8 0.01 0.01 -0.01 0.06 -0.02 0.03 0.12 0.04 -0.04 9 6 0.00 0.01 0.01 0.02 -0.04 -0.02 0.00 0.03 0.02 10 8 0.00 0.01 0.01 -0.01 -0.06 -0.10 -0.01 0.01 0.00 11 6 -0.01 -0.01 -0.01 0.07 0.08 0.11 -0.04 -0.02 -0.02 12 6 -0.01 -0.01 -0.01 -0.01 -0.04 -0.02 -0.03 -0.04 -0.04 13 6 0.00 -0.01 -0.01 -0.03 0.05 0.03 -0.03 -0.02 -0.03 14 6 0.02 0.01 -0.01 0.02 -0.01 0.01 0.12 0.04 -0.02 15 6 0.03 0.02 0.02 -0.01 0.06 0.01 0.20 -0.04 0.11 16 6 0.01 -0.01 0.00 0.00 0.04 0.00 0.00 0.09 -0.05 17 1 -0.01 -0.02 0.00 0.03 -0.04 0.06 -0.04 -0.14 0.03 18 1 0.00 -0.02 -0.02 -0.01 -0.05 -0.04 0.01 -0.11 -0.10 19 1 -0.02 0.00 0.01 0.00 -0.09 0.01 -0.08 -0.01 0.08 20 1 -0.02 0.02 -0.01 0.03 -0.04 0.03 -0.08 0.07 -0.06 21 1 0.00 0.01 0.02 -0.01 -0.08 -0.02 0.00 0.03 0.03 22 1 0.00 0.00 0.01 0.08 0.01 -0.03 0.01 0.02 0.02 23 1 -0.02 -0.02 -0.02 0.11 0.11 0.15 -0.08 -0.05 -0.05 24 1 -0.01 -0.01 -0.01 0.05 0.14 0.14 0.01 0.00 -0.03 25 1 -0.02 -0.01 -0.01 0.13 0.01 0.09 -0.06 -0.02 0.04 26 1 -0.02 -0.04 -0.02 0.10 0.28 0.11 -0.04 -0.07 -0.04 27 1 -0.04 0.01 0.02 0.25 -0.26 -0.22 -0.03 -0.05 -0.01 28 1 0.03 0.01 -0.02 -0.35 -0.19 0.02 -0.03 -0.04 -0.07 29 1 -0.10 0.06 -0.27 -0.17 0.09 -0.21 0.38 -0.07 0.34 30 1 -0.01 0.26 0.26 0.00 0.29 0.16 0.11 -0.30 0.05 31 1 0.21 -0.26 0.11 0.11 -0.12 0.06 0.20 0.14 0.07 32 1 0.46 -0.05 0.13 -0.05 0.05 -0.05 -0.26 0.13 -0.17 33 1 -0.16 0.37 -0.10 0.02 0.00 0.01 0.07 -0.09 -0.07 34 1 -0.23 -0.41 -0.03 0.02 0.10 0.03 0.08 0.34 0.06 35 8 -0.04 -0.01 0.01 0.01 -0.07 0.02 -0.15 -0.07 0.06 36 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 37 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.01 0.01 -0.02 38 6 -0.01 0.00 0.01 0.02 -0.05 0.03 -0.05 0.00 0.07 39 8 -0.02 -0.01 0.01 0.01 -0.04 -0.02 -0.10 -0.03 0.03 40 1 0.01 0.00 0.00 -0.03 0.01 -0.04 -0.02 0.02 -0.04 41 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.04 42 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 43 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 44 6 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.01 0.00 -0.01 47 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 48 1 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.00 49 6 -0.01 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 51 1 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 52 1 -0.01 0.00 0.01 0.03 -0.02 0.02 0.00 0.00 0.02 53 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.01 0.01 0.00 54 6 0.01 0.00 0.01 -0.04 0.03 -0.05 0.01 0.01 -0.01 55 6 0.01 0.00 0.00 -0.06 0.03 -0.04 0.01 0.01 -0.01 56 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 57 1 0.01 0.00 0.01 -0.05 0.05 -0.07 0.00 0.01 0.00 58 6 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 0.01 -0.01 59 1 0.02 0.01 0.00 -0.08 0.04 -0.05 0.01 0.02 -0.01 60 6 0.00 0.00 -0.01 0.03 -0.02 0.03 0.01 0.00 -0.01 61 1 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 62 1 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.02 0.00 -0.01 63 1 0.00 0.01 -0.02 0.07 -0.06 0.07 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 242.7617 253.0953 256.2452 Red. masses -- 4.5111 1.4943 1.1203 Frc consts -- 0.1566 0.0564 0.0433 IR Inten -- 43.3805 0.3262 2.3295 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 2 8 0.00 0.06 0.00 0.02 0.07 0.00 -0.02 -0.01 0.01 3 6 0.01 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.01 4 8 -0.01 0.05 -0.01 0.03 0.04 -0.02 -0.02 0.00 0.00 5 6 0.02 -0.04 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 6 8 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.01 7 6 0.03 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 8 8 0.03 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.02 0.01 9 6 0.03 -0.02 -0.01 0.03 -0.04 0.07 0.01 -0.01 0.02 10 8 0.02 0.01 -0.02 0.00 0.00 0.02 -0.01 -0.02 -0.02 11 6 0.05 0.05 0.05 0.06 0.05 0.03 -0.01 0.00 0.01 12 6 -0.04 -0.03 -0.01 -0.07 -0.04 0.01 0.01 0.01 0.00 13 6 -0.01 0.03 0.00 0.02 0.04 0.00 -0.02 0.00 0.01 14 6 0.01 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 15 6 -0.02 0.02 -0.03 -0.02 -0.01 -0.02 0.01 0.02 0.01 16 6 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.00 0.00 17 1 0.04 -0.11 0.08 0.04 -0.01 0.02 0.00 0.01 0.00 18 1 0.06 -0.10 -0.10 0.02 -0.01 -0.05 -0.01 0.00 0.01 19 1 0.06 -0.06 -0.02 -0.02 -0.02 -0.01 0.02 -0.01 -0.02 20 1 0.03 -0.02 0.02 -0.01 -0.02 0.00 0.01 -0.02 0.01 21 1 0.01 -0.04 -0.02 0.02 0.02 0.17 0.00 0.00 0.04 22 1 0.03 0.00 -0.02 0.09 -0.14 0.07 0.04 -0.02 0.02 23 1 0.03 0.06 0.03 -0.19 0.00 -0.21 0.24 0.08 0.25 24 1 0.09 0.11 0.04 0.39 0.22 -0.07 -0.29 -0.11 0.12 25 1 0.07 0.00 0.09 0.03 -0.05 0.38 0.07 0.04 -0.32 26 1 -0.03 0.05 0.01 -0.15 -0.10 -0.06 0.07 0.18 0.07 27 1 0.04 -0.11 -0.02 -0.09 -0.07 0.15 0.11 -0.05 -0.14 28 1 -0.15 -0.07 -0.01 -0.06 -0.03 -0.02 -0.12 -0.05 0.06 29 1 -0.13 0.04 -0.18 0.11 -0.05 0.23 0.14 -0.02 0.33 30 1 0.00 0.18 0.04 0.00 -0.23 -0.20 0.02 -0.24 -0.20 31 1 0.03 -0.10 0.00 -0.15 0.21 -0.08 -0.13 0.31 -0.06 32 1 -0.16 0.01 -0.06 0.17 -0.05 0.08 0.26 -0.02 0.09 33 1 0.05 -0.13 0.02 -0.10 0.13 -0.06 -0.09 0.21 -0.04 34 1 0.07 0.14 0.02 -0.13 -0.22 -0.03 -0.12 -0.22 -0.02 35 8 -0.15 0.17 -0.06 -0.01 -0.04 0.00 0.01 0.00 -0.02 36 6 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 37 6 -0.02 0.03 -0.03 0.00 0.00 -0.01 -0.01 0.00 -0.01 38 6 -0.02 0.01 -0.05 0.00 -0.01 0.00 0.01 -0.01 -0.02 39 8 -0.05 0.00 -0.12 -0.02 -0.03 0.00 0.00 -0.02 -0.02 40 1 -0.07 0.06 -0.08 -0.02 0.01 -0.03 -0.02 0.01 -0.02 41 1 0.00 0.01 0.03 0.02 -0.02 0.04 0.01 0.00 0.02 42 6 -0.02 0.00 0.05 -0.01 0.00 -0.01 0.00 0.01 0.00 43 6 -0.03 -0.03 0.08 -0.01 0.00 -0.01 -0.01 0.00 0.01 44 6 -0.01 0.00 0.08 -0.01 0.00 -0.01 0.00 0.01 0.00 45 6 -0.06 -0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 -0.04 -0.03 0.12 -0.01 0.00 -0.01 -0.01 0.00 0.01 47 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 0.10 -0.01 0.00 -0.01 0.00 0.01 0.01 49 6 -0.09 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 50 1 -0.06 -0.03 0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 51 1 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.12 -0.01 -0.06 0.01 -0.01 0.02 -0.01 -0.01 0.00 53 6 0.11 -0.07 0.07 0.00 0.00 0.00 0.01 -0.01 0.00 54 6 0.15 -0.10 0.10 0.00 0.00 0.00 0.02 -0.01 0.01 55 6 0.17 -0.10 0.08 0.00 0.01 0.00 0.01 -0.01 0.01 56 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 1 0.19 -0.14 0.14 0.00 0.00 0.00 0.02 -0.01 0.01 58 6 0.05 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.23 -0.14 0.11 0.00 0.01 0.00 0.02 -0.02 0.01 60 6 -0.07 0.11 -0.11 0.01 0.00 0.00 -0.01 0.01 -0.01 61 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 62 1 0.02 0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.22 0.24 -0.24 0.01 0.00 0.00 -0.02 0.03 -0.02 25 26 27 A A A Frequencies -- 274.8624 284.0180 291.1367 Red. masses -- 2.9056 2.3585 2.9947 Frc consts -- 0.1293 0.1121 0.1496 IR Inten -- 36.1544 9.8981 11.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.02 -0.04 -0.03 0.02 -0.01 0.21 0.03 2 8 0.03 -0.01 0.03 -0.02 -0.06 0.00 0.04 -0.03 0.04 3 6 0.03 0.01 -0.01 -0.03 -0.02 0.03 0.03 0.01 -0.02 4 8 0.04 -0.02 -0.01 -0.05 0.03 0.04 0.03 0.00 -0.01 5 6 -0.01 0.04 0.00 0.02 -0.04 0.01 0.00 -0.03 0.04 6 8 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.01 0.01 7 6 -0.02 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 0.00 8 8 -0.02 0.01 -0.02 0.02 -0.01 0.03 0.03 -0.01 0.00 9 6 0.00 0.00 0.02 -0.04 0.01 -0.08 0.00 0.00 -0.06 10 8 -0.01 -0.01 0.01 -0.02 -0.04 -0.05 0.00 -0.03 -0.05 11 6 0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 0.02 12 6 0.01 0.03 0.05 0.09 0.01 -0.03 0.04 0.06 0.05 13 6 0.02 -0.01 0.02 0.00 -0.01 0.01 0.04 0.00 0.02 14 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 15 6 0.01 -0.03 0.00 -0.01 0.06 0.03 0.00 0.01 -0.03 16 6 0.00 -0.02 0.00 0.01 0.05 0.01 -0.04 0.03 -0.03 17 1 0.02 0.31 -0.14 -0.06 -0.03 0.00 0.03 0.42 -0.19 18 1 -0.08 0.25 0.21 -0.05 -0.02 0.03 -0.13 0.34 0.29 19 1 -0.01 0.05 0.00 0.00 -0.06 0.00 -0.04 -0.04 0.04 20 1 -0.03 0.01 -0.02 0.03 -0.02 0.03 -0.01 0.01 -0.01 21 1 0.02 0.04 0.06 -0.04 -0.08 -0.23 0.00 -0.04 -0.12 22 1 0.02 -0.05 0.02 -0.11 0.17 -0.10 -0.02 0.07 -0.07 23 1 0.06 0.01 0.05 -0.24 -0.09 -0.22 -0.04 -0.06 -0.02 24 1 -0.07 -0.05 0.02 0.22 0.06 -0.11 0.05 0.01 0.02 25 1 0.01 0.01 -0.09 -0.11 -0.02 0.26 -0.02 0.00 0.10 26 1 0.00 0.10 0.04 0.10 -0.22 -0.03 0.03 0.04 0.04 27 1 0.02 0.03 0.01 -0.06 0.16 0.04 -0.01 0.12 0.04 28 1 -0.02 0.01 0.10 0.31 0.12 -0.14 0.11 0.08 0.09 29 1 -0.02 -0.01 -0.15 -0.01 0.04 0.20 0.01 0.01 0.03 30 1 -0.01 0.07 0.10 0.02 -0.03 -0.08 0.02 -0.02 -0.09 31 1 0.08 -0.17 0.04 -0.07 0.23 -0.01 -0.05 0.07 -0.05 32 1 -0.13 -0.01 -0.02 0.17 0.05 0.00 0.00 0.04 -0.05 33 1 0.05 -0.13 0.02 -0.05 0.19 0.01 -0.09 0.10 -0.08 34 1 0.07 0.09 0.00 -0.07 -0.06 0.01 -0.12 0.00 0.04 35 8 0.02 -0.10 -0.02 0.07 0.02 0.03 -0.15 -0.11 0.01 36 6 0.08 -0.02 0.13 0.00 0.02 0.01 -0.08 0.04 -0.12 37 6 -0.05 0.02 -0.07 -0.01 0.00 -0.01 0.02 -0.01 0.03 38 6 0.01 -0.01 -0.01 0.02 -0.02 0.04 0.00 -0.03 0.01 39 8 -0.09 -0.09 0.00 0.05 0.03 0.00 0.01 -0.04 -0.03 40 1 -0.19 0.10 -0.19 -0.05 0.00 0.01 0.10 -0.06 0.11 41 1 0.25 -0.11 0.38 0.02 0.02 0.01 -0.21 0.12 -0.33 42 6 -0.04 0.05 0.00 -0.03 0.05 0.03 0.02 -0.01 0.03 43 6 -0.09 0.04 -0.02 -0.07 0.02 0.04 0.04 -0.02 0.06 44 6 -0.06 0.06 -0.05 -0.02 0.05 0.01 0.05 -0.03 0.08 45 6 -0.07 -0.01 -0.01 -0.07 -0.02 0.03 0.01 -0.01 0.02 46 1 -0.13 0.05 -0.02 -0.11 0.03 0.06 0.05 -0.03 0.07 47 6 0.00 0.00 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 48 1 -0.06 0.08 -0.07 -0.01 0.07 0.01 0.04 -0.03 0.07 49 6 0.01 -0.05 0.08 -0.04 -0.03 0.02 -0.04 0.02 -0.07 50 1 -0.09 -0.02 -0.01 -0.08 -0.04 0.04 0.00 -0.01 0.01 51 1 0.05 -0.02 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.01 52 1 0.08 -0.11 0.17 -0.02 -0.07 0.03 -0.11 0.06 -0.17 53 6 0.02 -0.04 -0.04 0.01 -0.04 -0.06 0.00 0.00 0.00 54 6 0.07 -0.02 -0.04 0.06 -0.02 -0.07 0.00 0.00 0.00 55 6 0.02 -0.05 -0.02 0.00 -0.05 -0.04 0.00 0.00 0.00 56 6 0.06 0.02 -0.03 0.06 0.03 -0.04 -0.01 0.00 0.00 57 1 0.10 -0.03 -0.06 0.09 -0.02 -0.11 -0.01 0.00 0.01 58 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 59 1 0.03 -0.06 -0.01 -0.01 -0.08 -0.03 0.00 0.00 0.00 60 6 0.01 0.05 -0.03 0.03 0.04 -0.02 0.00 0.00 0.00 61 1 0.07 0.03 -0.03 0.09 0.05 -0.04 -0.01 0.00 0.00 62 1 -0.02 0.00 0.01 -0.03 -0.01 0.04 0.01 0.00 0.00 63 1 -0.02 0.10 -0.04 0.02 0.08 0.00 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 296.3617 326.2283 342.2714 Red. masses -- 3.2497 3.7968 3.0305 Frc consts -- 0.1682 0.2381 0.2092 IR Inten -- 35.3736 8.1538 12.1493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 -0.03 0.00 0.03 -0.06 0.01 -0.01 2 8 0.00 -0.04 0.01 -0.03 -0.05 0.03 -0.03 0.09 -0.04 3 6 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.02 -0.03 0.04 4 8 -0.02 0.02 0.02 -0.08 0.05 0.03 0.06 -0.09 0.02 5 6 0.03 -0.04 0.00 -0.02 0.07 -0.06 0.02 -0.01 -0.04 6 8 0.01 -0.03 -0.01 0.01 0.07 -0.03 -0.02 -0.04 0.03 7 6 0.03 -0.04 0.02 -0.06 0.03 -0.02 0.00 -0.02 -0.03 8 8 0.03 -0.02 0.03 -0.08 0.06 -0.02 0.01 -0.03 -0.02 9 6 -0.01 -0.01 -0.07 -0.01 -0.03 0.07 -0.12 0.04 -0.10 10 8 -0.01 -0.04 -0.06 -0.06 -0.10 -0.07 0.01 0.04 0.16 11 6 -0.02 0.00 0.00 0.01 0.02 0.02 0.08 0.03 -0.01 12 6 0.06 0.02 -0.01 0.08 0.03 -0.02 -0.07 0.00 0.03 13 6 0.01 0.00 0.01 -0.02 0.01 0.02 0.00 0.00 -0.01 14 6 0.02 -0.01 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 15 6 -0.01 0.06 0.01 0.05 0.01 0.10 0.01 0.04 0.10 16 6 0.01 0.04 0.00 0.13 -0.04 0.04 0.07 0.10 0.01 17 1 -0.02 0.14 -0.07 -0.03 0.02 0.00 -0.05 0.01 0.00 18 1 -0.07 0.11 0.12 -0.05 0.01 0.06 -0.12 -0.02 -0.05 19 1 0.04 -0.05 -0.01 0.02 0.08 -0.06 0.05 0.02 -0.03 20 1 0.04 -0.03 0.03 -0.04 -0.03 -0.01 0.01 -0.05 -0.03 21 1 -0.02 -0.08 -0.18 0.01 0.08 0.24 -0.07 -0.09 -0.42 22 1 -0.05 0.12 -0.09 0.15 -0.16 0.08 -0.40 0.25 -0.11 23 1 -0.12 -0.06 -0.10 -0.09 0.00 -0.07 0.09 0.14 0.00 24 1 0.09 0.03 -0.04 0.13 0.08 -0.02 0.13 0.08 -0.01 25 1 -0.07 0.01 0.14 -0.01 -0.01 0.16 0.17 -0.06 -0.02 26 1 0.07 -0.11 -0.01 0.13 -0.12 0.02 -0.14 0.07 -0.03 27 1 -0.03 0.12 0.03 0.00 0.13 -0.03 -0.04 -0.06 0.08 28 1 0.20 0.09 -0.06 0.22 0.10 -0.10 -0.15 -0.04 0.09 29 1 -0.04 0.04 0.14 0.05 0.02 0.08 -0.04 0.03 0.18 30 1 0.03 0.02 -0.08 -0.04 0.02 0.23 -0.02 0.03 0.13 31 1 -0.06 0.19 -0.02 0.19 -0.03 0.14 0.09 0.12 0.09 32 1 0.10 0.04 -0.02 0.05 -0.05 0.09 0.18 0.13 -0.11 33 1 -0.03 0.13 0.00 0.22 -0.18 0.19 0.05 0.21 0.12 34 1 -0.05 -0.01 0.02 0.30 0.02 -0.12 0.07 0.11 0.02 35 8 -0.08 0.11 -0.02 0.14 0.01 -0.04 0.07 -0.05 -0.05 36 6 0.08 -0.06 0.12 -0.07 0.03 -0.09 -0.02 0.00 -0.02 37 6 -0.03 0.03 -0.04 -0.03 0.02 -0.03 -0.01 0.01 -0.02 38 6 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.00 -0.03 -0.05 39 8 -0.04 -0.03 -0.06 -0.11 -0.16 -0.04 -0.03 -0.09 -0.04 40 1 -0.11 0.11 -0.18 0.00 0.02 -0.04 -0.01 0.01 -0.04 41 1 0.19 -0.14 0.37 -0.12 0.06 -0.17 -0.02 0.01 -0.03 42 6 0.02 -0.07 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 43 6 0.06 -0.02 -0.10 0.04 -0.02 0.02 0.01 0.00 0.01 44 6 -0.02 -0.05 -0.09 0.04 -0.03 0.04 0.01 -0.01 0.01 45 6 0.06 0.04 -0.07 0.03 0.00 0.01 0.01 0.00 0.00 46 1 0.10 -0.03 -0.14 0.06 -0.03 0.03 0.02 -0.01 0.02 47 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 48 1 -0.05 -0.06 -0.09 0.05 -0.04 0.07 0.01 0.00 0.01 49 6 0.08 0.02 0.03 -0.02 0.03 -0.06 0.00 0.01 -0.02 50 1 0.08 0.08 -0.10 0.05 0.00 0.03 0.00 0.00 0.00 51 1 -0.01 -0.01 0.07 0.00 0.00 0.01 0.01 -0.01 0.01 52 1 0.13 0.03 0.13 -0.06 0.06 -0.12 -0.02 0.01 -0.04 53 6 -0.01 0.05 0.08 0.01 0.03 0.03 0.00 0.01 0.01 54 6 -0.07 0.01 0.09 0.00 0.00 0.04 0.00 0.01 0.02 55 6 0.00 0.05 0.06 0.03 0.02 0.03 0.01 0.01 0.01 56 6 -0.08 -0.05 0.06 -0.01 -0.02 0.01 -0.01 0.00 0.01 57 1 -0.11 0.01 0.14 0.00 0.00 0.07 -0.01 0.00 0.03 58 6 -0.02 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 0.00 59 1 0.02 0.09 0.05 0.05 0.03 0.03 0.02 0.02 0.01 60 6 -0.06 -0.05 0.02 -0.02 0.00 -0.02 0.00 0.00 -0.01 61 1 -0.11 -0.08 0.06 -0.03 -0.03 0.02 -0.01 -0.01 0.01 62 1 0.01 0.02 -0.05 0.04 0.00 -0.03 0.02 0.00 -0.01 63 1 -0.07 -0.07 -0.02 -0.04 0.01 -0.05 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 350.6837 370.5732 377.0289 Red. masses -- 3.7826 3.2042 3.2760 Frc consts -- 0.2741 0.2592 0.2744 IR Inten -- 1.8234 8.3711 8.7840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 -0.03 0.05 0.05 0.00 -0.01 0.02 2 8 -0.05 -0.10 0.02 -0.04 0.03 0.03 -0.02 0.00 0.02 3 6 -0.05 0.04 -0.05 0.01 -0.02 0.05 -0.01 0.03 0.01 4 8 -0.09 0.03 -0.01 -0.04 0.01 0.05 -0.03 0.00 0.02 5 6 0.04 0.00 -0.04 0.01 0.03 0.03 0.07 0.01 0.00 6 8 -0.04 -0.03 0.08 -0.06 -0.02 0.14 0.13 0.06 -0.11 7 6 0.06 0.02 -0.02 0.03 0.04 -0.03 0.05 -0.01 0.12 8 8 0.08 0.00 -0.02 0.13 0.01 -0.06 -0.04 0.00 0.14 9 6 0.01 0.03 0.06 0.02 0.02 0.02 -0.04 0.07 -0.02 10 8 0.00 0.14 0.07 0.02 -0.02 0.02 0.01 0.07 0.08 11 6 0.05 0.03 0.13 -0.04 0.04 -0.13 -0.02 0.02 -0.05 12 6 0.08 0.16 0.02 0.03 -0.11 -0.08 0.02 -0.04 -0.03 13 6 -0.05 0.00 0.01 -0.04 0.02 0.02 -0.03 0.00 0.01 14 6 0.01 -0.01 0.01 0.01 0.00 0.03 0.05 0.03 0.01 15 6 0.02 -0.06 -0.04 0.02 -0.09 -0.07 0.00 0.05 -0.13 16 6 -0.07 0.02 -0.01 -0.14 0.04 -0.01 -0.06 -0.14 0.01 17 1 -0.04 -0.18 0.07 0.00 0.10 0.00 -0.02 -0.05 0.06 18 1 0.12 -0.11 -0.07 -0.10 0.06 0.09 0.04 -0.03 -0.03 19 1 0.12 0.05 -0.03 0.03 0.09 0.05 0.10 -0.08 -0.04 20 1 0.05 -0.01 -0.03 -0.03 0.03 -0.08 0.11 -0.04 0.17 21 1 -0.03 0.03 0.13 0.05 0.05 0.05 -0.06 -0.08 -0.26 22 1 0.02 -0.05 0.07 0.03 -0.02 0.03 -0.19 0.30 -0.04 23 1 0.03 -0.02 0.12 -0.08 0.17 -0.17 -0.02 0.08 -0.06 24 1 0.11 0.21 0.17 0.01 -0.09 -0.20 0.00 -0.03 -0.08 25 1 0.10 -0.08 0.27 -0.04 0.07 -0.20 0.00 0.02 -0.09 26 1 0.13 0.05 0.06 0.12 -0.21 -0.01 0.07 -0.09 0.01 27 1 -0.07 0.37 -0.06 0.10 -0.20 -0.07 0.04 -0.05 -0.05 28 1 0.31 0.25 0.07 -0.03 -0.11 -0.28 0.02 -0.02 -0.12 29 1 0.10 -0.05 -0.11 0.14 -0.07 -0.19 -0.06 0.05 -0.16 30 1 0.01 -0.09 -0.03 0.01 -0.12 -0.09 0.13 0.11 -0.27 31 1 -0.01 -0.15 -0.03 -0.07 -0.23 -0.06 -0.18 0.06 -0.16 32 1 -0.05 0.03 -0.04 -0.10 0.05 -0.06 -0.21 -0.18 0.22 33 1 -0.11 0.08 -0.10 -0.23 0.16 -0.18 -0.03 -0.31 -0.16 34 1 -0.15 0.01 0.08 -0.30 0.00 0.16 -0.06 -0.18 -0.02 35 8 0.00 -0.16 -0.12 0.11 0.05 0.01 0.02 -0.08 0.00 36 6 0.00 0.01 0.01 -0.02 0.01 -0.03 -0.02 0.01 -0.02 37 6 -0.03 0.03 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.03 38 6 -0.02 0.00 -0.11 0.03 -0.02 0.01 0.01 0.02 0.00 39 8 0.03 0.02 -0.03 -0.02 -0.08 -0.03 -0.08 -0.08 0.00 40 1 -0.05 0.05 -0.04 -0.03 0.02 -0.06 -0.04 0.03 -0.06 41 1 0.01 0.00 0.07 -0.02 0.01 -0.03 -0.02 0.01 -0.02 42 6 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 43 6 0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 44 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 0.01 45 6 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 46 1 0.02 -0.01 -0.03 0.02 -0.01 0.02 0.02 -0.01 0.01 47 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 48 1 -0.01 -0.03 0.00 0.02 0.00 0.01 0.02 -0.02 0.03 49 6 0.01 0.01 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 50 1 0.03 0.01 0.00 0.01 0.00 0.01 0.02 -0.01 0.02 51 1 -0.02 0.00 0.01 0.02 -0.01 0.02 0.00 0.00 0.01 52 1 0.01 0.02 0.02 -0.02 0.02 -0.04 -0.02 0.02 -0.04 53 6 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 54 6 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 0.01 55 6 0.01 -0.02 0.02 0.01 0.01 0.01 0.01 0.01 0.00 56 6 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 57 1 0.01 -0.02 0.02 0.00 0.00 0.03 -0.01 0.01 0.01 58 6 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 59 1 0.01 -0.03 0.03 0.02 0.02 0.01 0.01 0.02 0.00 60 6 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 61 1 0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 62 1 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 63 1 -0.05 0.03 -0.02 -0.02 0.01 -0.02 -0.01 0.00 -0.01 34 35 36 A A A Frequencies -- 393.8757 397.2482 408.9874 Red. masses -- 3.9138 3.3425 4.8136 Frc consts -- 0.3577 0.3108 0.4744 IR Inten -- 38.8370 17.4418 54.8678 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.06 -0.12 0.00 -0.07 -0.05 -0.03 -0.02 2 8 0.09 -0.06 -0.06 -0.06 -0.02 -0.11 0.00 0.03 -0.05 3 6 0.00 0.07 -0.02 -0.02 -0.09 0.02 0.00 -0.06 0.04 4 8 0.06 0.05 -0.05 0.00 -0.06 0.01 0.05 -0.03 0.03 5 6 0.00 0.03 0.04 0.03 0.03 0.02 -0.03 -0.01 0.06 6 8 0.04 -0.04 0.06 0.00 0.06 0.02 -0.01 0.06 -0.01 7 6 -0.04 -0.04 0.03 0.03 0.05 0.04 -0.03 0.03 0.03 8 8 0.07 -0.07 0.00 0.04 0.07 0.02 -0.01 0.06 0.00 9 6 -0.07 -0.03 -0.01 0.01 0.05 -0.01 -0.01 0.02 -0.02 10 8 -0.08 0.00 -0.06 0.01 -0.09 -0.02 -0.01 -0.11 -0.03 11 6 -0.04 -0.09 0.08 0.07 -0.02 0.10 0.02 -0.03 0.01 12 6 -0.05 0.05 0.06 -0.07 0.09 0.03 -0.04 0.00 0.04 13 6 0.10 -0.01 -0.05 0.00 -0.03 -0.05 0.04 -0.01 -0.01 14 6 0.04 -0.06 0.03 0.02 0.07 0.01 -0.01 0.06 -0.01 15 6 -0.02 0.03 -0.04 0.05 -0.04 -0.07 0.03 -0.02 -0.02 16 6 -0.08 0.05 -0.01 -0.07 -0.06 0.01 -0.02 -0.04 0.01 17 1 -0.03 -0.13 -0.02 -0.11 0.08 -0.16 -0.04 -0.01 -0.03 18 1 0.16 -0.05 -0.11 -0.25 0.02 0.01 -0.12 -0.04 -0.03 19 1 0.06 0.05 0.03 0.02 0.02 0.01 -0.13 -0.03 0.07 20 1 -0.08 -0.06 -0.01 0.02 0.02 0.03 -0.05 0.03 0.01 21 1 -0.10 -0.06 -0.01 0.04 0.03 -0.10 0.03 0.02 -0.09 22 1 -0.05 0.00 -0.01 -0.01 0.15 -0.02 -0.03 0.10 -0.03 23 1 0.01 -0.34 0.14 0.08 -0.09 0.12 0.02 -0.06 0.01 24 1 -0.19 -0.06 0.17 0.10 0.17 0.16 0.02 -0.01 0.02 25 1 -0.15 0.03 0.12 0.13 -0.13 0.22 0.00 -0.02 0.03 26 1 -0.19 0.19 -0.06 -0.18 0.18 -0.05 -0.13 0.08 -0.03 27 1 -0.08 0.05 0.13 -0.13 0.15 0.06 -0.04 -0.03 0.10 28 1 -0.08 0.01 0.26 -0.04 0.08 0.22 -0.09 -0.03 0.13 29 1 -0.11 0.03 -0.02 0.19 -0.03 -0.18 0.13 -0.01 -0.08 30 1 0.08 0.10 -0.14 0.03 -0.09 -0.08 -0.01 -0.07 0.01 31 1 -0.12 0.08 -0.07 -0.02 -0.17 -0.06 0.02 -0.10 -0.01 32 1 -0.03 0.07 -0.12 -0.15 -0.10 0.16 -0.07 -0.07 0.12 33 1 -0.15 0.17 -0.11 -0.06 -0.15 -0.13 0.01 -0.13 -0.04 34 1 -0.21 0.05 0.16 -0.10 -0.11 0.01 0.01 -0.07 -0.05 35 8 0.17 0.06 0.04 0.01 0.14 0.01 0.06 -0.11 0.07 36 6 -0.04 0.02 -0.03 0.03 -0.03 0.00 -0.07 0.07 -0.01 37 6 -0.05 0.03 -0.05 0.06 -0.07 0.06 -0.13 0.16 -0.15 38 6 -0.02 0.07 0.04 0.03 -0.04 0.00 0.02 -0.04 0.09 39 8 -0.16 -0.04 0.07 0.02 -0.08 -0.03 0.15 0.16 -0.06 40 1 -0.06 0.04 -0.08 0.09 -0.08 0.09 -0.19 0.19 -0.20 41 1 -0.04 0.02 -0.02 0.03 -0.02 -0.05 -0.06 0.04 0.14 42 6 -0.02 0.00 -0.03 0.01 0.02 0.03 -0.02 -0.04 -0.05 43 6 0.01 0.00 0.00 -0.01 0.01 0.03 0.07 -0.05 0.04 44 6 0.03 -0.02 0.02 -0.01 0.04 -0.01 -0.03 -0.04 -0.06 45 6 0.03 0.00 0.02 -0.03 0.00 -0.02 0.01 0.03 -0.05 46 1 0.02 0.00 0.00 -0.02 0.01 0.04 0.17 -0.10 0.10 47 6 0.01 0.00 0.00 0.01 0.00 0.01 0.03 -0.03 0.07 48 1 0.06 -0.03 0.07 -0.04 0.06 -0.07 -0.06 -0.05 -0.08 49 6 0.00 0.02 -0.03 0.00 -0.02 0.01 0.00 0.04 -0.03 50 1 0.05 -0.02 0.06 -0.07 0.00 -0.05 0.01 0.06 -0.09 51 1 0.00 0.00 0.01 0.03 0.00 0.00 0.05 -0.06 0.18 52 1 -0.03 0.03 -0.07 0.01 -0.03 0.02 -0.02 0.07 -0.05 53 6 -0.01 0.02 0.00 0.02 -0.03 0.02 -0.07 0.09 -0.06 54 6 0.01 0.00 0.01 -0.01 0.02 -0.02 0.03 -0.05 0.04 55 6 0.01 0.01 0.00 -0.02 0.02 -0.02 0.04 -0.04 0.06 56 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 -0.07 0.04 57 1 0.02 -0.01 0.02 -0.03 0.04 -0.04 0.07 -0.11 0.11 58 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.03 -0.04 0.05 59 1 0.01 0.02 0.00 -0.04 0.05 -0.04 0.10 -0.13 0.12 60 6 -0.01 0.01 -0.01 0.04 -0.02 0.02 -0.12 0.06 -0.05 61 1 -0.01 0.00 0.00 -0.03 0.04 -0.03 0.09 -0.12 0.09 62 1 0.03 -0.02 0.00 -0.03 0.03 -0.02 0.10 -0.10 0.07 63 1 -0.02 0.02 -0.03 0.08 -0.06 0.05 -0.21 0.15 -0.12 37 38 39 A A A Frequencies -- 418.1335 419.5125 435.4978 Red. masses -- 2.8839 3.0500 4.0496 Frc consts -- 0.2971 0.3163 0.4525 IR Inten -- 0.5018 0.3793 22.5845 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 -0.06 0.06 -0.06 2 8 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.14 -0.08 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.04 4 8 0.01 0.00 0.00 -0.01 0.02 0.00 -0.03 0.09 0.03 5 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.10 -0.01 6 8 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.03 -0.05 -0.07 7 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.10 0.02 -0.03 8 8 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.01 9 6 -0.01 0.00 0.00 0.03 0.00 0.01 0.15 0.03 0.00 10 8 -0.01 -0.01 0.00 0.03 0.05 0.02 0.16 0.12 0.10 11 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.09 0.03 0.06 12 6 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.08 0.00 -0.09 13 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.06 -0.08 14 6 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.06 -0.01 -0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.01 -0.05 -0.04 0.03 16 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.05 0.00 0.01 17 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.08 0.23 -0.26 18 1 -0.01 0.00 0.00 0.03 0.00 0.00 -0.21 0.17 0.17 19 1 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.10 -0.14 -0.01 20 1 -0.01 0.00 0.00 0.02 0.02 0.00 0.11 0.12 0.01 21 1 -0.01 0.00 -0.02 0.02 0.01 0.05 0.14 0.03 0.02 22 1 -0.02 0.02 0.00 0.04 -0.05 0.01 0.10 -0.03 0.01 23 1 0.00 -0.02 0.00 -0.01 -0.03 0.02 -0.02 -0.22 0.13 24 1 -0.01 -0.01 0.00 -0.05 0.00 0.02 -0.25 0.10 0.17 25 1 -0.01 0.00 0.00 -0.04 0.02 0.00 -0.18 0.11 0.11 26 1 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.15 0.01 -0.15 27 1 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.04 -0.08 0.00 28 1 -0.01 -0.01 0.01 0.00 0.00 -0.04 -0.16 -0.03 -0.12 29 1 0.02 0.00 -0.02 -0.06 0.00 0.04 -0.02 -0.04 0.05 30 1 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.09 -0.08 0.06 31 1 0.00 -0.02 0.00 -0.01 0.04 0.01 -0.01 -0.03 0.04 32 1 -0.01 -0.01 0.02 0.04 0.02 -0.04 0.10 -0.01 0.01 33 1 0.00 -0.01 -0.01 0.01 0.04 0.03 0.07 0.00 0.14 34 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.12 -0.01 -0.09 35 8 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.02 0.09 36 6 0.00 0.00 0.01 -0.02 0.00 -0.03 -0.02 0.01 -0.01 37 6 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.03 0.02 -0.04 38 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.05 0.09 39 8 0.01 0.00 -0.01 -0.04 -0.03 0.02 -0.02 -0.04 -0.02 40 1 -0.02 0.02 -0.02 0.04 -0.04 0.04 -0.06 0.05 -0.09 41 1 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.02 42 6 0.01 -0.01 0.01 -0.03 0.02 -0.03 -0.01 0.00 -0.01 43 6 -0.04 0.02 -0.07 0.10 -0.05 0.17 -0.02 0.01 -0.03 44 6 0.04 -0.03 0.06 -0.09 0.06 -0.14 0.03 -0.02 0.04 45 6 0.04 -0.02 0.05 -0.09 0.04 -0.12 0.03 -0.01 0.03 46 1 -0.10 0.05 -0.16 0.24 -0.13 0.40 -0.04 0.03 -0.08 47 6 -0.04 0.02 -0.06 0.11 -0.05 0.15 -0.01 0.01 -0.03 48 1 0.07 -0.05 0.12 -0.19 0.12 -0.29 0.05 -0.03 0.07 49 6 0.00 0.00 0.01 -0.02 0.01 -0.03 0.00 0.01 -0.01 50 1 0.08 -0.04 0.10 -0.18 0.09 -0.25 0.05 -0.02 0.07 51 1 -0.09 0.05 -0.13 0.23 -0.12 0.33 -0.04 0.02 -0.05 52 1 0.01 0.00 0.02 -0.05 0.02 -0.07 -0.01 0.01 -0.03 53 6 0.00 0.01 0.00 0.02 -0.01 0.01 -0.02 0.02 -0.01 54 6 -0.13 0.12 -0.10 -0.06 0.06 -0.05 0.01 -0.01 0.02 55 6 0.12 -0.12 0.09 0.05 -0.04 0.03 0.00 0.01 0.00 56 6 0.12 -0.11 0.09 0.04 -0.03 0.03 0.00 0.00 0.00 57 1 -0.28 0.25 -0.20 -0.13 0.13 -0.11 0.03 -0.03 0.03 58 6 -0.11 0.12 -0.09 -0.05 0.06 -0.05 0.02 -0.01 0.01 59 1 0.28 -0.28 0.21 0.10 -0.09 0.06 0.00 0.01 0.00 60 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 61 1 0.26 -0.25 0.20 0.09 -0.08 0.06 0.00 -0.01 0.00 62 1 -0.24 0.25 -0.20 -0.12 0.12 -0.10 0.04 -0.03 0.02 63 1 0.01 -0.01 0.01 0.05 -0.03 0.02 -0.03 0.03 -0.03 40 41 42 A A A Frequencies -- 459.4825 476.8465 489.1791 Red. masses -- 3.4828 3.6156 3.3512 Frc consts -- 0.4332 0.4844 0.4725 IR Inten -- 15.5167 2.0427 5.6134 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.01 -0.02 -0.04 -0.01 0.00 0.01 0.00 2 8 0.12 -0.07 0.00 -0.01 -0.07 -0.02 0.01 0.02 0.00 3 6 0.00 0.03 0.03 0.02 -0.04 0.03 0.00 0.01 0.00 4 8 0.02 0.16 0.02 -0.01 0.03 0.03 0.00 0.01 0.00 5 6 0.03 -0.01 -0.02 0.05 0.13 0.02 -0.01 -0.02 -0.02 6 8 -0.09 0.04 0.02 0.16 0.05 0.06 -0.03 -0.02 -0.01 7 6 -0.01 -0.02 0.02 -0.07 0.06 -0.11 0.02 -0.02 0.03 8 8 0.03 0.07 -0.01 -0.14 -0.07 -0.04 0.04 0.01 0.01 9 6 -0.14 0.00 0.01 -0.02 0.00 0.02 0.01 0.00 0.00 10 8 -0.09 -0.02 0.06 0.01 -0.06 0.07 0.01 0.01 -0.01 11 6 -0.10 0.02 0.01 -0.03 0.05 0.03 0.00 -0.01 -0.01 12 6 -0.01 -0.05 0.00 -0.03 0.00 -0.06 0.00 -0.01 0.01 13 6 0.11 0.09 -0.02 0.00 0.05 -0.03 0.01 0.00 0.01 14 6 -0.03 0.09 -0.02 0.08 -0.11 0.04 -0.01 0.02 -0.01 15 6 0.04 -0.03 0.01 -0.02 0.07 -0.03 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 -0.03 0.04 0.01 0.00 -0.01 0.00 17 1 -0.02 -0.12 0.04 -0.04 -0.02 -0.04 0.00 0.00 0.00 18 1 0.16 -0.05 -0.02 -0.04 -0.02 0.02 0.00 0.00 0.00 19 1 0.03 -0.03 -0.03 -0.02 0.27 0.09 0.03 -0.04 -0.04 20 1 -0.02 -0.13 -0.02 -0.02 0.01 -0.07 0.01 -0.01 0.02 21 1 -0.14 -0.10 -0.19 0.07 0.16 0.17 -0.01 -0.04 -0.04 22 1 -0.26 0.16 -0.01 0.00 -0.20 0.05 -0.01 0.05 -0.01 23 1 -0.09 -0.25 0.03 -0.01 -0.06 0.06 -0.01 0.00 -0.02 24 1 -0.26 -0.10 0.05 -0.09 0.09 0.08 0.00 -0.04 -0.02 25 1 -0.30 0.26 0.02 -0.06 0.07 0.07 -0.01 0.00 -0.02 26 1 -0.09 -0.04 -0.08 -0.05 -0.03 -0.07 0.01 0.01 0.01 27 1 0.06 -0.19 0.14 0.00 -0.06 0.00 0.02 -0.03 0.00 28 1 -0.14 -0.09 -0.07 -0.08 -0.01 -0.11 -0.01 -0.02 0.02 29 1 0.21 -0.02 -0.04 -0.31 0.06 0.02 0.05 -0.01 0.00 30 1 -0.07 -0.13 0.09 0.18 0.28 -0.16 -0.03 -0.05 0.02 31 1 0.09 -0.13 0.04 -0.12 0.20 -0.07 0.02 -0.04 0.01 32 1 -0.02 -0.05 0.12 -0.04 0.09 -0.19 0.01 -0.01 0.03 33 1 0.03 -0.09 -0.01 -0.09 0.13 -0.06 0.01 -0.02 0.01 34 1 0.05 -0.06 -0.09 -0.13 0.14 0.22 0.02 -0.02 -0.03 35 8 -0.06 -0.03 -0.05 -0.05 -0.03 0.00 0.02 0.03 -0.01 36 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.06 0.14 0.04 37 6 0.03 -0.03 0.02 0.02 0.00 0.02 0.01 0.12 0.15 38 6 0.04 -0.04 -0.05 0.08 -0.02 0.00 -0.02 0.01 -0.02 39 8 0.10 -0.07 -0.08 0.10 -0.05 -0.08 -0.08 -0.05 0.02 40 1 0.03 -0.03 0.01 0.04 -0.02 0.05 0.01 0.05 0.34 41 1 0.03 -0.02 -0.02 -0.05 0.03 -0.07 -0.33 0.25 -0.17 42 6 0.01 0.01 0.02 0.04 -0.02 0.06 0.11 -0.12 0.15 43 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.04 -0.05 -0.02 44 6 -0.02 0.02 -0.02 -0.01 0.01 -0.02 -0.02 -0.06 -0.06 45 6 -0.03 0.00 -0.01 -0.03 0.01 -0.03 -0.03 0.05 -0.11 46 1 -0.01 0.00 0.03 -0.03 0.01 -0.04 0.01 -0.03 -0.16 47 6 0.00 0.01 0.00 -0.02 0.01 -0.02 -0.05 0.01 -0.06 48 1 -0.03 0.03 -0.04 -0.05 0.02 -0.08 -0.16 -0.03 -0.22 49 6 0.00 -0.01 0.02 0.02 -0.02 0.05 0.09 -0.01 0.11 50 1 -0.04 0.01 -0.04 -0.07 0.04 -0.10 -0.11 0.15 -0.29 51 1 0.01 0.00 -0.01 -0.05 0.03 -0.07 -0.20 0.08 -0.17 52 1 0.01 -0.03 0.04 0.05 -0.03 0.09 0.15 -0.02 0.21 53 6 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.06 0.01 -0.08 54 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 -0.04 -0.05 55 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.06 -0.04 56 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.05 0.00 0.01 57 1 -0.02 0.01 0.00 0.02 -0.03 0.02 0.08 -0.07 -0.06 58 6 -0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.03 0.02 59 1 -0.03 0.04 -0.02 0.03 -0.04 0.02 0.01 -0.15 0.00 60 6 0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.02 0.06 -0.02 61 1 -0.04 0.03 -0.03 0.03 -0.03 0.03 0.13 -0.02 0.04 62 1 -0.02 0.02 -0.02 0.04 -0.04 0.03 0.03 -0.08 0.10 63 1 0.03 -0.03 0.02 -0.03 0.03 -0.02 -0.04 0.10 -0.02 43 44 45 A A A Frequencies -- 500.4488 514.1280 521.3213 Red. masses -- 3.7193 3.6284 3.5424 Frc consts -- 0.5488 0.5651 0.5672 IR Inten -- 6.2994 15.7205 24.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.12 -0.02 -0.02 0.08 0.00 0.01 2 8 0.00 -0.03 0.00 -0.03 0.10 -0.08 0.01 -0.04 0.05 3 6 0.02 -0.03 0.01 -0.05 0.04 0.05 0.03 0.00 -0.04 4 8 0.01 -0.01 0.01 -0.05 0.09 0.08 0.03 -0.06 -0.06 5 6 0.01 0.03 0.00 0.06 0.01 -0.04 0.01 0.01 0.02 6 8 0.01 0.01 0.02 0.07 0.01 -0.07 0.09 0.07 -0.11 7 6 -0.01 0.00 -0.01 0.07 0.04 -0.07 -0.02 -0.01 -0.03 8 8 -0.02 0.00 0.00 0.04 0.00 -0.04 0.14 0.03 -0.08 9 6 -0.01 -0.01 0.00 0.04 0.04 0.01 -0.07 -0.03 -0.01 10 8 0.01 -0.05 0.03 -0.02 0.07 -0.05 -0.04 -0.04 0.02 11 6 -0.01 0.04 0.02 0.01 -0.13 -0.07 0.01 0.05 0.03 12 6 -0.02 -0.01 -0.04 0.05 -0.04 0.17 -0.02 0.03 -0.08 13 6 -0.01 0.03 -0.02 0.10 -0.05 0.05 -0.07 0.01 -0.03 14 6 0.02 0.00 0.00 -0.04 -0.03 0.07 -0.09 0.03 0.11 15 6 0.02 0.02 0.00 -0.10 -0.05 -0.01 -0.15 -0.09 -0.01 16 6 -0.01 0.00 -0.01 0.01 0.03 0.11 0.01 0.05 0.20 17 1 0.02 0.04 -0.03 -0.17 -0.10 0.03 0.09 0.00 0.02 18 1 -0.03 0.02 0.04 -0.14 -0.08 -0.12 0.14 0.02 0.02 19 1 0.03 0.05 0.00 0.01 0.02 -0.03 -0.05 -0.03 0.01 20 1 0.00 -0.02 -0.01 0.08 0.02 -0.07 -0.11 -0.06 -0.13 21 1 0.02 0.00 -0.04 -0.01 0.09 0.19 -0.05 -0.06 -0.10 22 1 -0.05 0.00 0.00 0.15 -0.11 0.03 -0.14 0.02 -0.01 23 1 0.00 0.01 0.03 -0.06 -0.12 -0.14 0.04 0.08 0.07 24 1 -0.03 0.07 0.04 0.02 -0.35 -0.16 0.02 0.18 0.08 25 1 -0.01 0.02 0.03 -0.11 0.04 -0.13 0.09 -0.06 0.06 26 1 -0.01 -0.01 -0.03 -0.07 0.07 0.07 0.06 -0.02 -0.02 27 1 0.01 -0.05 -0.03 0.02 -0.03 0.23 -0.02 0.05 -0.15 28 1 -0.05 -0.01 -0.08 0.03 -0.07 0.34 0.01 0.05 -0.16 29 1 -0.01 0.01 0.00 -0.09 -0.04 -0.08 0.00 -0.07 -0.17 30 1 0.03 0.03 -0.01 -0.03 -0.02 -0.09 -0.09 -0.13 -0.13 31 1 0.02 0.03 -0.01 -0.24 -0.10 -0.02 -0.40 -0.26 -0.01 32 1 -0.02 0.00 -0.02 0.07 0.05 0.03 0.10 0.06 0.17 33 1 -0.02 0.00 -0.04 0.02 0.07 0.24 0.05 0.09 0.43 34 1 -0.03 0.01 0.02 0.06 0.06 0.07 0.12 0.07 0.08 35 8 -0.02 0.02 -0.03 -0.04 -0.04 0.00 -0.02 0.01 0.03 36 6 0.01 0.18 0.12 0.01 0.03 0.01 -0.01 0.00 0.01 37 6 0.01 0.14 0.16 0.01 0.02 0.02 0.00 0.00 0.01 38 6 0.01 -0.01 -0.02 0.02 -0.02 -0.01 0.02 0.01 0.03 39 8 0.00 -0.01 0.01 0.03 -0.06 -0.04 0.00 -0.01 0.00 40 1 -0.25 0.21 0.16 -0.05 0.04 0.00 0.00 0.00 0.01 41 1 -0.04 0.15 0.35 0.01 0.02 0.06 -0.01 0.00 0.01 42 6 -0.07 -0.01 -0.18 0.00 0.00 -0.02 -0.01 0.00 0.00 43 6 0.02 -0.08 -0.06 0.00 -0.02 -0.01 0.00 0.00 0.00 44 6 0.00 -0.09 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 45 6 0.08 -0.02 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 46 1 0.12 -0.12 0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 47 6 0.01 -0.02 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 48 1 0.03 -0.19 0.13 -0.01 -0.02 0.02 0.01 0.00 0.00 49 6 -0.07 0.06 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 50 1 0.23 -0.02 0.19 0.03 0.00 0.02 0.00 0.00 0.01 51 1 0.05 -0.06 0.24 0.00 0.00 0.02 0.01 0.00 0.01 52 1 -0.13 0.12 -0.14 -0.03 0.01 -0.01 0.01 0.00 0.00 53 6 0.06 -0.12 0.00 0.03 -0.03 0.01 -0.02 0.01 -0.01 54 6 0.01 -0.05 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 55 6 -0.02 -0.07 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 56 6 0.00 0.05 -0.04 -0.01 0.01 -0.01 0.01 0.00 0.00 57 1 -0.02 0.01 -0.17 -0.02 0.01 -0.03 0.01 -0.01 0.00 58 6 -0.05 0.02 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 59 1 -0.13 -0.04 -0.10 -0.04 0.01 -0.02 0.01 -0.01 0.01 60 6 0.06 -0.01 0.05 0.01 -0.02 0.02 0.00 0.01 -0.01 61 1 -0.03 0.16 -0.10 -0.03 0.05 -0.04 0.02 -0.02 0.02 62 1 -0.16 0.09 0.00 -0.05 0.04 -0.02 0.02 -0.02 0.02 63 1 0.08 -0.02 0.09 0.02 -0.02 0.03 -0.01 0.01 -0.01 46 47 48 A A A Frequencies -- 543.4792 556.2807 560.9644 Red. masses -- 4.3453 5.6780 4.9843 Frc consts -- 0.7562 1.0352 0.9241 IR Inten -- 62.0048 28.8226 65.3705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.12 0.05 -0.04 0.01 0.01 0.00 2 8 0.00 -0.02 0.00 0.00 0.05 0.04 0.00 0.00 0.00 3 6 0.01 -0.02 0.01 0.01 0.10 -0.08 0.00 0.01 0.00 4 8 0.02 -0.02 0.01 -0.06 0.00 -0.13 -0.01 0.01 -0.01 5 6 -0.03 0.00 0.02 -0.03 -0.06 0.12 0.01 0.00 -0.01 6 8 0.02 0.00 -0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 7 6 -0.03 0.01 0.01 -0.03 0.02 0.00 0.01 -0.01 0.00 8 8 0.02 0.00 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.01 9 6 0.02 0.00 -0.01 -0.08 0.05 0.04 -0.01 0.00 0.00 10 8 0.02 -0.03 0.00 -0.06 0.15 0.02 0.00 0.01 0.00 11 6 -0.01 0.03 0.01 0.05 -0.11 -0.02 0.00 -0.01 0.00 12 6 -0.01 0.00 -0.02 0.00 0.04 -0.02 0.00 0.00 0.00 13 6 0.00 0.02 0.00 -0.09 -0.11 -0.01 -0.01 -0.01 0.00 14 6 0.00 -0.01 0.01 -0.01 0.00 -0.05 0.00 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.00 0.00 17 1 0.00 0.02 -0.02 0.12 -0.06 0.09 0.00 0.00 0.00 18 1 -0.03 0.01 0.03 0.28 0.01 -0.14 0.02 0.00 -0.01 19 1 -0.01 -0.02 0.01 -0.22 -0.09 0.14 0.01 0.00 -0.01 20 1 -0.05 0.04 0.00 -0.05 0.04 -0.01 0.02 -0.02 0.01 21 1 0.04 0.01 -0.02 -0.12 0.05 0.11 -0.02 -0.02 -0.01 22 1 0.02 0.01 -0.01 -0.06 -0.02 0.05 -0.01 0.01 0.00 23 1 0.00 0.02 0.02 0.06 0.03 -0.01 0.00 0.00 0.00 24 1 -0.01 0.05 0.02 0.12 -0.05 -0.03 0.00 -0.01 0.00 25 1 0.00 0.02 0.02 0.17 -0.25 -0.05 0.00 -0.01 -0.01 26 1 -0.01 -0.02 -0.02 0.10 0.07 0.07 0.01 0.00 0.00 27 1 0.00 -0.02 0.00 -0.08 0.22 -0.22 0.00 0.01 -0.02 28 1 -0.02 0.00 -0.05 0.16 0.09 0.10 0.01 0.00 0.01 29 1 -0.01 0.00 -0.01 -0.03 0.00 0.06 0.01 0.00 0.00 30 1 0.00 0.00 -0.02 -0.05 -0.01 0.07 -0.01 -0.01 0.01 31 1 -0.03 -0.01 0.00 0.09 0.05 0.02 0.01 0.00 0.00 32 1 0.01 0.00 0.01 0.01 -0.01 -0.08 0.00 0.00 0.00 33 1 0.00 0.01 0.03 0.00 -0.01 -0.08 0.00 0.00 -0.01 34 1 0.00 0.01 0.01 0.00 -0.02 -0.08 0.00 -0.01 -0.01 35 8 0.06 -0.05 0.00 0.04 0.08 0.20 -0.01 0.03 0.00 36 6 0.06 0.11 -0.11 0.00 0.06 0.00 0.20 0.04 -0.04 37 6 0.01 0.11 -0.17 -0.01 0.04 -0.01 0.24 0.04 0.01 38 6 -0.03 0.02 0.01 0.10 -0.07 0.15 0.01 0.00 0.00 39 8 -0.04 0.08 -0.01 0.16 -0.20 -0.16 -0.04 -0.05 0.01 40 1 -0.06 0.13 -0.18 -0.14 0.11 -0.10 0.32 -0.01 0.10 41 1 0.01 0.12 -0.13 -0.01 0.04 0.08 0.15 0.06 -0.10 42 6 0.14 -0.02 0.06 0.02 -0.01 0.00 0.08 0.07 -0.12 43 6 0.02 -0.08 0.00 0.00 -0.03 0.00 -0.01 -0.08 -0.04 44 6 -0.02 0.03 0.03 0.00 -0.01 -0.01 -0.04 0.08 0.04 45 6 -0.06 -0.03 -0.07 -0.01 0.00 -0.01 -0.01 -0.10 0.02 46 1 -0.09 -0.03 -0.03 -0.01 -0.02 -0.01 -0.08 -0.07 0.08 47 6 -0.07 0.05 -0.01 -0.01 0.01 0.00 -0.03 0.05 0.09 48 1 -0.12 0.00 -0.03 -0.02 -0.04 0.00 -0.08 0.00 0.09 49 6 -0.05 -0.06 0.12 -0.01 0.00 0.02 -0.18 -0.04 0.04 50 1 -0.08 0.07 -0.20 -0.01 0.03 -0.03 0.12 -0.04 0.07 51 1 -0.09 0.08 -0.15 -0.03 0.01 0.00 0.11 0.00 0.09 52 1 -0.02 -0.07 0.18 0.00 -0.01 0.04 -0.20 -0.03 0.01 53 6 0.21 -0.09 0.07 0.04 -0.03 0.02 -0.01 0.15 -0.17 54 6 0.01 -0.06 -0.01 0.01 -0.02 0.00 -0.05 -0.06 -0.09 55 6 0.01 0.03 0.07 0.00 -0.01 0.00 -0.04 0.06 0.04 56 6 -0.10 0.01 -0.07 -0.02 0.01 -0.01 0.01 -0.12 0.01 57 1 -0.19 0.07 -0.04 -0.03 0.01 -0.02 0.01 -0.17 0.10 58 6 -0.09 0.08 0.00 -0.02 0.01 0.00 0.02 -0.01 0.12 59 1 -0.17 0.13 -0.03 -0.05 0.03 -0.03 0.01 -0.18 0.15 60 6 0.00 -0.14 0.13 0.01 -0.02 0.02 -0.20 0.01 0.04 61 1 -0.23 0.23 -0.21 -0.06 0.07 -0.05 0.27 -0.18 0.12 62 1 -0.21 0.26 -0.20 -0.06 0.06 -0.04 0.24 -0.18 0.17 63 1 0.04 -0.17 0.15 0.01 -0.02 0.03 -0.21 0.01 0.04 49 50 51 A A A Frequencies -- 615.4363 631.2049 632.4651 Red. masses -- 5.2751 5.3809 6.2489 Frc consts -- 1.1772 1.2631 1.4727 IR Inten -- 45.6745 14.0047 2.2178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 0.05 -0.09 -0.03 0.00 -0.03 -0.01 -0.01 2 8 0.00 -0.07 0.03 -0.06 -0.08 0.00 -0.02 -0.03 0.00 3 6 -0.07 0.00 0.01 -0.05 0.10 0.01 -0.01 0.04 0.00 4 8 0.19 -0.14 -0.01 0.16 -0.14 0.00 0.06 -0.05 0.00 5 6 -0.07 -0.03 0.02 0.15 -0.01 -0.06 0.05 -0.01 -0.01 6 8 0.02 -0.07 -0.07 -0.04 0.03 0.07 -0.01 0.01 0.03 7 6 -0.05 0.13 0.10 0.18 -0.09 -0.15 0.06 -0.04 -0.06 8 8 0.08 -0.06 0.03 -0.10 0.05 -0.01 -0.04 0.02 -0.01 9 6 -0.02 0.26 0.08 -0.01 -0.14 -0.09 -0.01 -0.06 -0.04 10 8 -0.10 0.08 -0.15 -0.07 0.11 -0.10 -0.02 0.04 -0.03 11 6 -0.05 0.17 0.03 -0.04 0.12 0.02 -0.01 0.04 0.01 12 6 0.03 -0.03 0.03 0.01 -0.02 0.03 0.01 -0.01 0.02 13 6 0.05 0.09 0.04 -0.01 0.04 0.04 -0.01 0.01 0.02 14 6 0.00 -0.09 -0.02 -0.01 0.09 0.00 0.00 0.04 0.00 15 6 -0.06 -0.04 0.02 0.05 0.03 -0.02 0.02 0.01 -0.01 16 6 0.02 -0.02 -0.07 -0.02 0.01 0.04 -0.01 0.01 0.02 17 1 -0.14 -0.07 0.05 -0.19 -0.16 0.06 -0.07 -0.06 0.02 18 1 -0.02 -0.03 0.06 0.07 -0.05 -0.07 0.04 -0.02 -0.04 19 1 -0.05 -0.13 -0.02 0.07 0.09 -0.01 0.01 0.03 0.01 20 1 -0.10 0.21 0.07 0.31 -0.20 -0.06 0.10 -0.07 -0.02 21 1 -0.06 0.32 0.26 -0.19 -0.20 0.12 -0.07 -0.08 0.04 22 1 0.21 0.21 0.08 0.09 -0.32 -0.08 0.02 -0.12 -0.03 23 1 -0.04 0.15 0.03 -0.03 0.17 0.02 -0.02 0.07 0.01 24 1 -0.05 0.17 0.03 -0.01 0.14 0.02 0.00 0.05 0.00 25 1 -0.07 0.20 0.04 -0.01 0.09 0.02 0.00 0.03 0.00 26 1 0.02 -0.11 0.02 0.03 -0.08 0.04 0.02 -0.04 0.02 27 1 0.11 -0.18 0.15 0.06 -0.11 0.08 0.03 -0.04 0.03 28 1 -0.09 -0.05 -0.14 -0.05 -0.03 -0.09 -0.01 -0.01 -0.03 29 1 -0.16 -0.05 0.08 0.14 0.04 -0.06 0.06 0.02 -0.03 30 1 -0.05 0.00 0.02 0.02 -0.01 0.00 0.01 0.00 0.00 31 1 -0.03 0.04 0.01 0.06 -0.02 -0.01 0.02 -0.01 0.00 32 1 0.07 0.00 -0.16 -0.05 -0.01 0.13 -0.02 0.00 0.06 33 1 0.02 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 34 1 0.03 0.01 -0.07 -0.02 -0.02 0.02 -0.01 -0.01 0.01 35 8 0.03 0.02 -0.02 -0.04 -0.01 0.11 -0.01 -0.01 0.04 36 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 0.04 0.00 37 6 0.01 -0.01 0.03 0.00 0.01 -0.02 -0.03 0.01 0.00 38 6 -0.05 -0.04 -0.05 0.06 0.03 0.10 0.02 0.01 0.04 39 8 0.08 -0.07 -0.04 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 40 1 -0.02 0.01 0.01 -0.02 0.04 -0.08 -0.10 0.04 0.00 41 1 0.01 0.00 0.03 -0.03 0.00 0.01 0.04 0.03 -0.01 42 6 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.10 0.04 43 6 0.00 0.00 -0.01 -0.05 -0.06 0.01 0.15 0.19 -0.02 44 6 0.00 0.00 0.00 0.06 -0.04 -0.04 -0.18 0.09 0.16 45 6 0.00 0.00 0.01 -0.07 0.04 0.05 0.20 -0.12 -0.18 46 1 0.00 0.00 0.00 -0.02 -0.07 -0.02 0.05 0.22 0.07 47 6 0.00 0.00 0.01 0.05 0.07 -0.01 -0.16 -0.24 0.02 48 1 -0.01 -0.01 0.00 0.03 -0.06 -0.04 -0.10 0.18 0.13 49 6 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 -0.11 -0.04 50 1 0.01 0.00 0.01 -0.05 0.07 0.04 0.12 -0.20 -0.17 51 1 0.01 0.00 0.01 0.00 0.09 0.01 -0.05 -0.26 -0.07 52 1 -0.01 0.00 -0.01 0.02 -0.07 -0.03 -0.03 0.21 0.12 53 6 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.05 -0.03 54 6 -0.01 0.00 0.00 0.03 0.03 -0.01 -0.09 -0.10 0.00 55 6 0.00 0.00 -0.02 -0.02 0.01 0.05 0.07 -0.03 -0.13 56 6 0.00 0.00 0.02 0.02 -0.01 -0.05 -0.08 0.04 0.14 57 1 0.01 -0.01 0.00 0.01 0.03 0.02 -0.05 -0.09 -0.07 58 6 0.01 0.00 0.00 -0.03 -0.03 0.00 0.10 0.11 0.01 59 1 0.01 -0.01 -0.01 -0.01 0.02 0.04 0.02 -0.06 -0.13 60 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 0.05 0.04 61 1 0.01 -0.01 0.03 0.01 -0.02 -0.05 -0.04 0.09 0.13 62 1 0.02 -0.01 0.02 -0.02 -0.02 -0.04 0.04 0.12 0.08 63 1 0.00 0.00 -0.01 0.00 0.02 0.04 -0.01 -0.08 -0.10 52 53 54 A A A Frequencies -- 636.7969 650.2388 655.8401 Red. masses -- 6.4096 4.4194 5.7100 Frc consts -- 1.5314 1.1009 1.4471 IR Inten -- 1.1130 11.5492 3.0013 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 0.02 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 -0.01 -0.01 4 8 0.01 0.00 0.00 0.01 0.01 -0.04 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.15 -0.14 0.00 -0.02 -0.01 -0.01 6 8 0.00 0.00 0.00 0.02 -0.16 -0.05 0.00 -0.02 -0.01 7 6 0.00 0.01 0.00 -0.13 0.02 -0.07 -0.02 0.01 0.00 8 8 0.00 0.00 0.00 -0.08 0.07 -0.02 -0.01 0.01 0.00 9 6 0.00 0.01 0.01 0.00 -0.02 -0.05 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.02 0.08 0.00 0.00 0.01 0.00 11 6 0.00 0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 12 6 0.00 -0.01 0.00 0.02 -0.01 0.04 0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.08 0.05 0.09 0.01 0.00 0.01 15 6 -0.01 0.00 0.00 0.21 0.09 -0.07 0.02 0.01 -0.01 16 6 0.00 0.00 -0.01 -0.04 0.03 0.25 0.00 0.00 0.03 17 1 0.00 -0.01 0.00 0.04 0.06 -0.03 0.01 0.01 -0.01 18 1 0.01 0.00 0.00 -0.02 0.03 0.05 0.00 0.00 0.01 19 1 0.00 0.00 0.00 -0.18 -0.09 0.02 -0.01 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.18 0.16 -0.07 -0.02 0.02 -0.01 21 1 0.00 0.01 0.01 0.00 0.04 0.05 0.00 0.02 0.01 22 1 0.00 0.01 0.01 0.02 -0.13 -0.03 0.00 0.00 0.00 23 1 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 24 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 25 1 0.00 0.01 0.00 -0.04 0.07 -0.01 -0.01 0.02 0.00 26 1 0.00 -0.01 0.01 0.03 -0.02 0.05 0.01 -0.01 0.01 27 1 0.01 -0.02 0.01 0.03 -0.03 0.05 0.01 -0.01 0.01 28 1 0.00 -0.01 0.00 0.02 -0.02 0.02 0.01 -0.01 0.01 29 1 -0.01 0.00 0.01 0.29 0.11 -0.16 0.02 0.01 -0.01 30 1 -0.01 0.00 0.00 0.30 0.11 -0.18 0.03 0.01 -0.02 31 1 0.00 0.00 0.00 0.04 0.01 -0.08 0.00 0.00 -0.01 32 1 0.00 0.00 -0.01 -0.12 0.01 0.35 -0.01 0.00 0.03 33 1 0.00 0.00 0.00 -0.06 -0.02 0.11 -0.01 0.00 0.01 34 1 0.00 0.00 -0.01 -0.12 0.01 0.34 -0.01 0.00 0.04 35 8 0.00 0.01 0.00 0.05 0.03 -0.04 -0.01 0.02 -0.01 36 6 0.00 0.06 0.03 0.01 0.01 0.00 -0.11 -0.13 0.05 37 6 0.01 0.04 0.05 0.00 -0.02 0.02 0.13 0.14 -0.01 38 6 0.00 0.00 0.00 -0.09 -0.07 -0.04 -0.02 -0.01 -0.02 39 8 0.00 -0.01 0.00 0.04 -0.02 -0.02 0.01 -0.03 0.01 40 1 -0.03 0.05 0.06 -0.02 -0.01 0.02 0.31 0.08 -0.02 41 1 -0.04 0.07 0.03 0.02 0.01 0.00 -0.22 -0.12 0.14 42 6 -0.01 0.06 0.02 0.02 0.00 -0.01 -0.17 -0.03 0.10 43 6 0.09 0.11 -0.02 0.00 -0.02 -0.01 -0.05 0.18 0.08 44 6 -0.11 0.04 0.08 0.00 0.01 0.00 -0.03 -0.08 -0.02 45 6 0.12 -0.07 -0.10 0.00 -0.01 0.00 -0.02 0.11 0.07 46 1 0.04 0.12 0.03 -0.01 -0.01 -0.01 0.05 0.15 0.01 47 6 -0.10 -0.15 0.01 0.00 0.01 0.01 0.02 -0.14 -0.05 48 1 -0.06 0.10 0.07 -0.01 -0.01 0.00 0.13 0.08 -0.06 49 6 0.01 -0.06 -0.03 -0.02 0.00 0.01 0.17 0.05 -0.11 50 1 0.08 -0.12 -0.09 0.02 0.01 0.00 -0.17 -0.07 0.13 51 1 -0.04 -0.16 -0.02 0.01 0.01 0.00 -0.10 -0.12 0.06 52 1 -0.02 0.13 0.06 -0.02 -0.01 0.00 0.16 0.06 -0.11 53 6 0.01 0.08 0.08 -0.02 0.00 0.01 0.16 0.06 -0.11 54 6 0.18 0.21 0.01 0.00 0.02 0.01 0.03 -0.14 -0.15 55 6 -0.14 0.03 0.23 -0.01 0.00 0.00 0.05 0.05 0.07 56 6 0.15 -0.05 -0.27 0.01 0.01 0.01 -0.01 -0.08 -0.13 57 1 0.10 0.20 0.13 0.01 0.01 0.01 -0.09 -0.11 -0.06 58 6 -0.20 -0.24 -0.04 0.00 -0.02 -0.01 0.00 0.11 0.09 59 1 -0.03 0.13 0.21 0.01 0.00 0.00 -0.14 -0.07 0.06 60 6 -0.01 -0.08 -0.09 0.01 0.01 -0.01 -0.14 -0.09 0.13 61 1 0.06 -0.16 -0.25 0.00 -0.02 0.02 0.12 0.14 -0.19 62 1 -0.12 -0.24 -0.14 0.00 -0.03 0.01 0.05 0.16 -0.08 63 1 0.04 0.18 0.19 0.02 0.01 -0.01 -0.15 -0.07 0.13 55 56 57 A A A Frequencies -- 672.7915 707.7426 716.9817 Red. masses -- 4.5383 1.9905 1.7156 Frc consts -- 1.2103 0.5874 0.5196 IR Inten -- 4.9630 48.5859 96.4617 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.21 0.00 -0.01 0.01 0.00 0.00 0.00 2 8 -0.15 -0.09 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.03 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.08 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.07 -0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.07 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.12 -0.10 0.25 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.04 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.09 0.03 -0.18 -0.02 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.03 -0.19 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 -0.04 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 -0.10 -0.17 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.10 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 -0.15 0.32 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 -0.01 -0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.10 0.23 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.20 -0.13 0.33 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.14 -0.10 0.22 0.00 0.00 -0.01 0.00 0.00 0.00 28 1 0.13 -0.09 0.21 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 37 6 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.03 -0.03 0.04 -0.01 0.00 0.00 41 1 0.00 -0.01 0.00 -0.01 0.02 -0.04 0.00 0.00 0.02 42 6 0.00 0.00 0.00 0.07 -0.04 0.10 0.01 -0.01 0.02 43 6 -0.01 0.00 0.00 -0.04 0.02 -0.07 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.06 0.03 -0.09 -0.01 0.00 -0.01 45 6 0.00 0.00 0.01 0.08 -0.05 0.12 0.01 0.00 0.02 46 1 -0.02 0.00 -0.03 -0.29 0.16 -0.44 -0.05 0.03 -0.07 47 6 0.01 0.00 0.01 0.07 -0.04 0.12 0.01 -0.01 0.01 48 1 -0.02 0.01 -0.04 -0.25 0.13 -0.37 -0.04 0.02 -0.06 49 6 0.00 0.00 0.00 -0.04 0.02 -0.06 0.00 0.00 0.00 50 1 -0.01 0.01 0.00 -0.07 0.04 -0.13 -0.03 0.01 -0.04 51 1 0.00 0.01 -0.01 -0.06 0.04 -0.10 -0.02 0.01 -0.03 52 1 -0.02 0.00 -0.04 -0.31 0.17 -0.46 -0.05 0.03 -0.07 53 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.07 -0.06 0.05 54 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.05 0.04 -0.04 55 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.04 -0.03 56 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.09 -0.09 0.06 57 1 0.00 0.01 0.00 0.04 -0.03 0.03 -0.32 0.29 -0.24 58 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.08 -0.08 0.07 59 1 0.00 0.00 0.00 0.04 -0.04 0.03 -0.32 0.33 -0.23 60 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.05 0.04 -0.03 61 1 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.09 0.10 -0.09 62 1 0.00 -0.01 0.00 -0.02 0.01 -0.01 -0.11 0.11 -0.08 63 1 0.00 0.00 0.00 0.05 -0.04 0.03 -0.37 0.35 -0.28 58 59 60 A A A Frequencies -- 740.7862 774.0283 789.7352 Red. masses -- 6.1279 1.6094 1.8946 Frc consts -- 1.9813 0.5681 0.6962 IR Inten -- 35.8147 4.2601 109.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.09 0.00 0.00 0.00 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 0.01 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 -0.05 -0.17 0.00 0.00 0.00 0.00 0.01 -0.01 6 8 -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.19 0.12 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.08 0.08 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 -0.08 0.26 0.17 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.10 -0.16 0.06 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.20 0.10 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.03 -0.12 0.01 0.00 -0.01 0.00 0.01 -0.01 20 1 0.30 -0.17 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.02 0.24 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 22 1 -0.21 0.39 0.16 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.11 -0.03 0.15 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.10 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.05 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.04 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.00 -0.02 0.01 37 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.03 0.00 0.03 38 6 0.07 -0.12 0.11 0.00 0.01 0.00 0.00 0.00 0.00 39 8 -0.11 0.10 0.06 0.01 0.00 0.01 0.01 -0.01 0.01 40 1 0.00 -0.01 -0.01 -0.14 0.07 -0.12 0.06 -0.01 0.01 41 1 -0.03 0.02 -0.06 0.11 -0.04 0.17 0.06 -0.06 0.11 42 6 0.00 0.00 0.00 -0.05 0.02 -0.06 -0.07 0.04 -0.12 43 6 0.01 -0.01 0.00 0.03 -0.01 0.06 0.04 -0.03 0.06 44 6 0.00 0.01 0.00 0.02 -0.03 0.04 0.04 -0.01 0.06 45 6 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 46 1 -0.02 0.01 -0.04 -0.09 0.06 -0.13 -0.06 0.03 -0.09 47 6 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 48 1 -0.02 0.01 -0.02 -0.05 0.01 -0.08 -0.03 0.03 -0.05 49 6 0.00 0.00 0.01 0.05 -0.02 0.05 0.04 -0.03 0.08 50 1 -0.02 0.02 -0.05 -0.23 0.12 -0.31 -0.22 0.14 -0.38 51 1 -0.01 0.02 -0.04 -0.21 0.09 -0.28 -0.21 0.14 -0.36 52 1 -0.03 0.01 -0.04 -0.15 0.09 -0.25 -0.20 0.09 -0.28 53 6 0.00 0.00 0.00 0.09 -0.07 0.06 -0.09 0.09 -0.07 54 6 0.00 0.00 0.00 -0.04 0.03 -0.04 0.04 -0.04 0.03 55 6 0.01 0.00 0.00 -0.04 0.05 -0.03 0.04 -0.05 0.03 56 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 57 1 -0.01 0.01 -0.01 0.06 -0.06 0.04 -0.02 0.02 -0.02 58 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 59 1 -0.01 0.01 -0.01 0.06 -0.05 0.04 -0.03 0.02 -0.02 60 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.05 -0.05 0.04 61 1 -0.02 0.02 -0.01 0.26 -0.23 0.18 -0.22 0.21 -0.17 62 1 -0.02 0.02 -0.02 0.26 -0.23 0.18 -0.23 0.21 -0.16 63 1 -0.02 0.01 -0.02 0.20 -0.20 0.16 -0.19 0.19 -0.15 61 62 63 A A A Frequencies -- 801.1517 816.9602 829.2910 Red. masses -- 5.3845 6.0762 7.0977 Frc consts -- 2.0362 2.3894 2.8760 IR Inten -- 119.0835 17.3379 3.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.11 -0.14 0.02 -0.02 -0.01 0.18 0.02 -0.14 2 8 -0.11 -0.06 -0.07 0.04 0.01 0.00 0.29 0.06 -0.17 3 6 0.09 0.19 0.08 -0.01 -0.05 0.00 0.00 -0.06 0.04 4 8 0.04 -0.02 0.21 -0.02 0.00 -0.05 -0.30 -0.23 0.19 5 6 -0.01 0.05 -0.17 -0.03 0.07 -0.15 0.02 -0.01 0.02 6 8 -0.08 -0.14 -0.04 -0.26 0.28 -0.12 0.03 -0.01 0.02 7 6 -0.12 0.00 0.06 0.07 0.01 -0.01 0.00 -0.02 -0.01 8 8 0.03 -0.01 -0.01 0.09 -0.27 0.05 -0.01 0.01 0.00 9 6 0.02 0.05 0.04 -0.02 0.04 0.01 -0.06 0.01 0.00 10 8 0.04 -0.09 -0.04 -0.02 0.00 0.02 -0.02 0.08 -0.06 11 6 -0.01 -0.05 0.01 -0.01 0.02 0.00 -0.09 0.21 0.02 12 6 -0.04 0.02 -0.04 0.01 -0.01 0.02 0.05 -0.05 0.09 13 6 -0.08 -0.03 0.04 0.00 0.00 0.00 -0.03 -0.06 -0.02 14 6 -0.01 -0.03 -0.01 0.05 -0.12 0.02 -0.01 0.03 0.00 15 6 0.06 0.03 -0.02 0.17 0.03 -0.06 -0.02 0.00 0.01 16 6 -0.02 0.01 0.07 -0.01 -0.01 0.15 0.00 0.01 -0.02 17 1 -0.07 -0.19 0.05 0.07 0.07 -0.07 0.13 0.15 -0.35 18 1 0.40 0.03 -0.37 -0.08 0.01 0.06 -0.03 0.08 0.00 19 1 0.13 -0.03 -0.24 -0.08 -0.21 -0.25 0.03 0.02 0.03 20 1 -0.13 -0.04 0.04 0.16 -0.04 0.08 0.01 -0.07 -0.01 21 1 0.14 0.11 -0.07 -0.03 0.09 0.11 -0.13 0.03 0.15 22 1 0.07 0.19 0.01 0.00 -0.10 0.03 0.05 -0.10 0.00 23 1 0.00 0.07 0.00 -0.01 0.03 0.01 -0.04 0.24 0.07 24 1 0.07 -0.01 -0.02 -0.01 0.03 0.00 -0.09 0.38 0.09 25 1 0.08 -0.14 -0.02 0.00 0.02 0.00 -0.02 0.11 0.07 26 1 -0.06 -0.01 -0.06 0.04 -0.01 0.05 0.03 -0.02 0.08 27 1 -0.03 -0.01 -0.01 0.00 0.02 -0.02 0.03 -0.03 0.10 28 1 -0.09 0.01 -0.10 0.04 0.00 0.04 0.07 -0.06 0.20 29 1 0.09 0.03 -0.01 -0.04 0.02 0.05 0.03 0.01 -0.01 30 1 0.04 0.00 -0.01 0.26 0.19 -0.06 -0.04 -0.03 0.01 31 1 0.10 0.02 -0.02 0.29 0.21 -0.07 -0.03 -0.03 0.01 32 1 0.00 0.00 0.09 -0.01 0.03 -0.02 0.00 0.00 0.03 33 1 -0.01 0.01 0.10 -0.05 0.09 0.19 0.01 -0.02 -0.02 34 1 0.00 0.00 0.05 -0.07 0.09 0.32 0.01 -0.02 -0.06 35 8 -0.06 -0.05 0.07 -0.02 0.00 0.07 0.00 0.00 0.01 36 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 37 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 38 6 0.05 0.23 -0.01 -0.02 -0.04 0.03 -0.01 0.00 0.00 39 8 0.05 -0.06 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 40 1 -0.06 0.03 -0.07 -0.02 0.01 -0.03 0.01 -0.01 0.01 41 1 0.03 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.00 42 6 0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 49 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.01 0.04 0.01 0.00 0.01 0.01 -0.01 0.02 51 1 0.02 -0.02 0.04 0.01 -0.01 0.02 -0.01 0.00 0.00 52 1 0.02 -0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.01 53 6 0.00 0.00 0.00 0.01 -0.01 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 -0.01 0.01 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 0.00 0.00 0.00 59 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 62 1 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 63 1 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 846.1599 855.2786 869.8830 Red. masses -- 4.8358 4.6847 1.2774 Frc consts -- 2.0400 2.0190 0.5695 IR Inten -- 15.2004 272.5199 1.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.07 -0.10 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.09 -0.03 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 0.00 4 8 0.01 0.01 0.00 0.06 0.01 0.18 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.02 -0.12 0.19 0.00 0.00 0.01 6 8 0.00 0.00 0.00 -0.02 0.07 -0.03 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.03 -0.04 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.07 0.05 -0.03 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.04 0.03 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 -0.03 0.01 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 1 -0.02 -0.01 0.00 0.12 -0.04 0.03 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.29 0.04 -0.21 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 -0.22 -0.24 0.19 0.00 -0.01 0.01 20 1 0.00 0.01 0.00 -0.03 0.15 -0.05 0.00 0.01 0.00 21 1 0.00 0.00 0.00 -0.08 0.18 0.21 0.00 0.01 0.01 22 1 0.00 0.00 0.00 0.05 -0.20 0.00 0.00 -0.01 0.00 23 1 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.04 -0.09 -0.02 0.00 -0.01 0.00 25 1 0.01 -0.01 0.00 0.03 -0.07 -0.01 0.00 0.00 0.00 26 1 0.01 -0.01 0.01 -0.08 -0.02 -0.10 0.00 0.00 0.00 27 1 -0.01 0.01 -0.02 0.02 -0.06 0.07 0.00 0.00 -0.01 28 1 0.01 0.00 0.00 -0.12 0.00 -0.13 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.05 0.02 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 33 1 0.00 0.00 0.00 0.01 0.00 0.05 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.01 35 8 0.01 0.00 -0.01 0.02 0.02 -0.19 0.00 0.00 -0.01 36 6 0.18 0.06 -0.07 0.01 -0.04 0.03 0.01 0.00 -0.01 37 6 0.19 0.13 -0.11 -0.03 0.04 -0.01 0.02 0.01 0.00 38 6 0.01 -0.01 0.01 0.19 -0.19 0.04 0.00 -0.01 0.00 39 8 -0.02 0.00 -0.01 -0.10 0.07 0.03 0.00 0.00 0.00 40 1 0.33 0.07 -0.06 0.18 -0.10 0.21 0.01 0.02 -0.02 41 1 0.14 0.09 -0.14 -0.13 0.04 -0.17 -0.01 0.00 0.00 42 6 0.01 0.01 -0.03 -0.04 0.00 -0.02 0.00 0.00 0.00 43 6 -0.06 0.08 0.07 0.01 -0.01 -0.01 0.00 0.00 0.00 44 6 -0.02 -0.12 -0.02 0.01 0.02 0.02 0.00 0.00 0.00 45 6 -0.11 0.11 0.10 0.01 -0.01 -0.02 0.00 0.00 0.00 46 1 -0.01 0.07 0.08 0.07 -0.04 0.06 0.00 0.00 0.00 47 6 -0.07 -0.17 -0.01 0.02 0.02 0.01 0.00 -0.01 0.00 48 1 0.01 -0.08 -0.06 -0.01 0.06 -0.04 0.00 0.00 0.00 49 6 0.08 0.03 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 50 1 -0.24 -0.03 0.14 0.02 0.00 -0.01 -0.01 0.00 0.01 51 1 -0.26 -0.12 0.06 -0.03 0.05 -0.11 -0.01 -0.01 0.00 52 1 0.06 0.04 -0.06 -0.03 0.01 -0.05 0.00 0.00 0.00 53 6 0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 54 6 -0.02 0.04 0.11 0.00 0.00 0.00 -0.05 0.05 -0.03 55 6 -0.08 -0.10 -0.08 -0.01 0.01 0.00 0.05 -0.06 0.03 56 6 -0.05 0.06 0.18 0.01 0.00 0.00 -0.05 0.05 -0.02 57 1 -0.09 0.14 0.01 -0.06 0.05 -0.04 0.33 -0.29 0.25 58 6 -0.11 -0.16 -0.07 0.00 0.01 0.00 0.03 -0.05 0.03 59 1 0.05 -0.18 -0.02 0.00 -0.02 0.01 -0.33 0.34 -0.25 60 6 0.09 0.04 -0.05 -0.01 0.01 -0.01 0.00 0.01 0.00 61 1 -0.29 0.00 0.14 0.01 0.00 -0.01 0.29 -0.29 0.25 62 1 -0.22 -0.21 0.15 0.05 -0.05 0.04 -0.30 0.26 -0.20 63 1 0.06 0.07 -0.06 0.04 -0.03 0.03 0.02 -0.01 0.02 67 68 69 A A A Frequencies -- 875.9221 880.8977 883.5415 Red. masses -- 1.7726 2.3747 1.7469 Frc consts -- 0.8013 1.0857 0.8035 IR Inten -- 31.6193 49.7793 16.2867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.00 0.04 -0.01 -0.05 0.00 0.01 2 8 0.11 0.00 -0.04 0.01 0.00 -0.01 0.09 0.00 -0.04 3 6 -0.02 0.06 0.01 -0.03 0.06 -0.01 -0.02 0.04 0.01 4 8 0.05 0.05 0.00 -0.01 -0.02 0.04 0.05 0.05 0.00 5 6 -0.01 -0.01 0.01 -0.05 -0.05 0.04 0.00 0.00 0.02 6 8 -0.01 0.00 -0.01 -0.05 0.07 -0.03 0.01 -0.01 0.00 7 6 0.01 0.01 0.00 0.07 0.00 0.02 -0.01 0.02 -0.01 8 8 0.00 0.02 0.00 -0.04 0.15 -0.06 0.01 -0.04 0.02 9 6 0.03 -0.01 -0.01 0.07 -0.05 0.05 0.01 0.01 -0.03 10 8 0.00 -0.03 0.01 -0.02 -0.01 -0.01 0.00 -0.03 0.02 11 6 -0.04 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.01 12 6 -0.05 -0.02 0.01 0.00 0.00 -0.01 -0.04 -0.02 0.01 13 6 -0.09 -0.05 0.03 0.00 0.00 0.00 -0.08 -0.04 0.02 14 6 0.01 -0.02 0.00 0.09 -0.12 0.03 -0.02 0.02 0.00 15 6 0.00 -0.01 0.00 -0.01 -0.07 0.02 0.00 0.01 -0.01 16 6 0.01 -0.01 0.00 0.05 -0.06 0.02 -0.01 0.01 -0.01 17 1 -0.27 -0.12 -0.03 -0.08 -0.09 0.07 -0.21 -0.09 -0.02 18 1 -0.01 -0.02 -0.02 0.17 0.02 -0.10 -0.03 -0.02 -0.02 19 1 -0.03 -0.03 0.00 -0.09 -0.16 0.00 -0.02 0.00 0.02 20 1 -0.01 0.06 0.00 0.02 0.04 -0.02 -0.01 0.09 0.00 21 1 0.05 -0.02 -0.05 -0.02 -0.28 -0.23 0.06 0.09 0.04 22 1 0.01 0.03 -0.01 -0.05 0.26 0.01 0.03 -0.08 -0.02 23 1 -0.02 0.16 0.02 0.00 0.01 0.01 -0.02 0.15 0.02 24 1 0.03 0.06 0.00 0.00 0.03 0.01 0.03 0.05 -0.01 25 1 0.07 -0.10 -0.03 0.00 0.00 0.01 0.06 -0.10 -0.03 26 1 0.17 -0.05 0.21 -0.02 0.00 -0.03 0.15 -0.05 0.19 27 1 -0.06 0.10 -0.24 0.00 -0.01 0.02 -0.06 0.10 -0.22 28 1 0.10 0.05 -0.04 -0.02 -0.01 -0.01 0.10 0.04 -0.02 29 1 -0.04 -0.01 0.01 -0.32 -0.08 0.08 0.07 0.02 -0.01 30 1 0.02 0.02 0.00 0.14 0.14 -0.04 -0.03 -0.03 0.01 31 1 0.00 0.01 0.00 -0.06 0.08 -0.01 0.02 -0.01 0.00 32 1 0.00 0.00 -0.04 -0.01 0.02 -0.33 0.00 -0.01 0.08 33 1 -0.01 0.01 -0.01 -0.06 0.11 -0.12 0.01 -0.03 0.02 34 1 -0.01 0.01 0.04 -0.12 0.12 0.38 0.03 -0.03 -0.09 35 8 0.00 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 -0.03 36 6 0.00 -0.01 0.02 -0.02 -0.02 0.00 -0.03 -0.03 -0.01 37 6 -0.02 0.01 -0.01 0.01 0.01 0.01 0.02 0.03 0.01 38 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.01 0.00 39 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 40 1 0.05 -0.04 0.08 0.03 0.02 -0.02 0.08 0.02 0.00 41 1 -0.05 0.01 -0.05 -0.02 -0.03 0.04 -0.03 -0.04 0.07 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 43 6 -0.03 0.01 -0.06 0.02 -0.01 0.02 0.04 -0.02 0.05 44 6 0.03 -0.01 0.05 -0.01 0.02 -0.01 -0.02 0.03 -0.03 45 6 -0.02 0.01 -0.04 0.02 -0.01 0.01 0.04 -0.02 0.03 46 1 0.23 -0.13 0.33 -0.09 0.05 -0.14 -0.22 0.12 -0.35 47 6 0.04 -0.01 0.05 -0.01 0.02 -0.02 -0.03 0.04 -0.05 48 1 -0.18 0.11 -0.29 0.08 -0.02 0.11 0.19 -0.06 0.27 49 6 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 50 1 0.19 -0.10 0.26 -0.06 0.04 -0.12 -0.16 0.10 -0.29 51 1 -0.22 0.13 -0.35 0.12 -0.04 0.14 0.28 -0.12 0.35 52 1 -0.03 0.02 -0.05 0.01 -0.02 0.03 0.04 -0.03 0.07 53 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 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 -0.01 -0.01 -0.01 -0.01 -0.01 56 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 57 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 58 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 59 1 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 61 1 0.02 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 62 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.03 0.02 63 1 0.02 -0.02 0.02 0.01 0.00 0.00 0.02 0.00 0.01 70 71 72 A A A Frequencies -- 888.7448 899.8993 910.5871 Red. masses -- 3.4173 2.7645 3.4880 Frc consts -- 1.5903 1.3190 1.7040 IR Inten -- 1.8069 113.0488 123.3008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.06 -0.08 -0.07 -0.08 -0.06 0.08 2 8 -0.03 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 3 6 0.02 -0.02 0.00 0.06 -0.11 0.01 0.07 0.01 0.02 4 8 -0.02 -0.01 -0.01 0.11 0.09 0.09 -0.02 -0.01 -0.06 5 6 0.01 0.02 -0.03 0.00 0.03 -0.07 0.09 -0.03 0.01 6 8 0.00 -0.01 0.01 0.01 0.03 0.02 -0.03 0.01 0.01 7 6 -0.02 -0.02 0.01 -0.03 -0.06 0.03 -0.14 -0.12 0.12 8 8 0.00 0.00 -0.01 0.01 0.06 -0.01 -0.05 0.00 -0.14 9 6 -0.01 0.00 0.01 -0.08 0.00 0.03 -0.01 0.05 0.10 10 8 0.01 0.02 -0.01 0.01 0.12 -0.08 0.10 0.07 -0.06 11 6 0.01 0.00 0.00 -0.01 -0.08 0.01 -0.01 0.04 0.00 12 6 0.02 0.00 -0.01 -0.06 0.02 0.01 0.01 -0.02 0.00 13 6 0.03 0.01 -0.01 -0.10 0.00 0.06 0.02 -0.02 -0.02 14 6 -0.01 0.00 0.00 0.03 -0.02 0.01 -0.04 -0.01 -0.03 15 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.05 0.03 -0.01 16 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.03 -0.02 0.04 17 1 0.09 0.06 -0.01 0.28 0.30 -0.33 -0.12 0.01 -0.02 18 1 -0.04 0.00 0.04 -0.36 0.03 0.22 -0.25 -0.06 0.13 19 1 0.06 0.03 -0.04 0.08 0.07 -0.06 0.12 -0.19 -0.05 20 1 -0.01 -0.07 0.00 0.01 -0.24 0.01 -0.22 -0.33 -0.03 21 1 -0.02 0.00 0.00 -0.20 -0.09 0.07 0.04 -0.01 -0.09 22 1 0.00 0.02 0.01 0.01 0.02 0.01 0.04 0.34 0.05 23 1 0.00 -0.04 -0.01 -0.01 0.09 0.00 -0.02 0.04 0.00 24 1 -0.01 -0.02 0.00 0.09 -0.09 -0.04 -0.02 0.03 0.00 25 1 -0.03 0.04 0.01 0.11 -0.20 -0.04 -0.03 0.06 0.00 26 1 -0.05 0.02 -0.07 0.14 -0.11 0.17 -0.01 0.05 -0.01 27 1 0.01 -0.02 0.06 0.00 0.01 -0.14 -0.04 0.05 -0.04 28 1 -0.01 -0.02 0.05 -0.03 0.07 -0.22 0.07 -0.02 0.13 29 1 0.02 0.01 -0.01 -0.09 -0.02 0.01 0.06 0.03 -0.02 30 1 0.00 -0.01 0.00 0.03 0.03 -0.02 0.05 0.02 -0.02 31 1 0.00 -0.01 0.00 -0.09 -0.02 0.01 0.05 0.02 -0.01 32 1 0.00 0.00 0.01 -0.02 0.00 -0.08 0.07 0.02 -0.13 33 1 0.00 0.00 0.01 -0.01 0.02 -0.10 -0.03 0.10 0.25 34 1 0.01 0.00 -0.02 -0.04 0.02 0.10 0.03 0.08 0.06 35 8 0.00 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.01 -0.02 36 6 -0.14 -0.17 0.03 0.00 0.01 -0.01 0.04 0.00 0.05 37 6 0.10 0.19 -0.02 0.00 -0.01 0.00 -0.05 0.01 -0.03 38 6 -0.02 0.02 0.00 -0.08 -0.05 -0.01 0.19 0.02 0.05 39 8 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.04 0.02 0.00 40 1 0.41 0.10 -0.04 -0.02 0.01 -0.02 0.13 -0.13 0.22 41 1 -0.31 -0.18 0.24 0.03 -0.01 0.04 -0.09 0.09 -0.22 42 6 -0.06 -0.03 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 43 6 0.02 -0.01 -0.04 0.00 0.00 0.01 0.01 -0.01 0.01 44 6 0.02 0.12 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 0.06 -0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 46 1 0.07 -0.05 0.07 -0.03 0.01 -0.04 -0.01 0.00 -0.03 47 6 0.07 0.13 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 48 1 0.03 0.20 -0.04 0.00 0.00 0.00 0.05 -0.03 0.07 49 6 -0.05 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.01 50 1 0.18 -0.02 -0.02 -0.01 0.00 -0.01 -0.07 0.03 -0.09 51 1 0.14 0.15 -0.20 0.02 -0.02 0.04 0.02 -0.02 0.06 52 1 -0.06 -0.05 -0.02 0.02 -0.01 0.03 -0.02 0.02 -0.04 53 6 0.08 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 54 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 0.00 55 6 -0.03 -0.08 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 56 6 -0.03 0.04 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 57 1 -0.12 0.10 -0.08 0.01 -0.01 0.01 -0.04 0.04 -0.03 58 6 -0.08 -0.09 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 59 1 -0.12 -0.06 -0.10 0.01 -0.01 0.01 -0.04 0.06 -0.03 60 6 0.02 0.05 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 61 1 -0.02 -0.06 0.12 -0.01 0.01 -0.01 0.03 -0.03 0.01 62 1 -0.08 -0.19 0.15 0.00 0.01 0.00 0.03 0.00 0.00 63 1 0.17 -0.07 0.12 -0.02 0.01 -0.01 0.04 -0.05 0.03 73 74 75 A A A Frequencies -- 928.9219 937.0064 941.5910 Red. masses -- 2.0332 1.6230 1.4720 Frc consts -- 1.0337 0.8396 0.7689 IR Inten -- 63.5340 8.3346 14.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.01 -0.02 0.02 0.00 0.01 2 8 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 4 8 0.01 0.00 0.02 0.01 0.00 0.01 0.03 0.02 0.02 5 6 0.02 -0.05 0.08 -0.04 0.03 -0.01 -0.01 0.00 -0.01 6 8 0.03 0.04 0.02 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.05 -0.03 0.02 0.05 0.01 -0.01 0.00 0.00 -0.01 8 8 -0.05 -0.06 -0.08 0.00 0.00 0.01 0.00 0.01 0.01 9 6 0.03 0.04 0.06 0.02 -0.02 0.01 -0.01 0.00 -0.01 10 8 0.00 -0.02 -0.01 -0.03 -0.01 0.00 0.00 0.01 -0.01 11 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.07 0.08 12 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 -0.06 -0.10 13 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.03 -0.08 0.02 14 6 -0.09 0.01 0.00 -0.05 -0.02 0.04 0.00 -0.01 0.02 15 6 0.07 0.06 0.01 0.06 0.04 0.04 0.02 0.01 0.02 16 6 -0.06 -0.03 -0.02 -0.05 -0.04 -0.06 -0.01 -0.01 -0.03 17 1 -0.02 -0.01 -0.01 0.04 0.01 -0.01 0.04 0.03 0.00 18 1 0.02 0.01 -0.02 0.04 0.02 -0.01 0.01 0.01 0.02 19 1 0.06 -0.04 0.08 -0.04 0.10 0.02 -0.01 0.01 0.00 20 1 0.02 -0.06 -0.04 0.07 0.04 0.01 0.01 0.00 0.00 21 1 0.02 -0.06 -0.09 -0.03 -0.10 -0.05 -0.03 0.00 0.02 22 1 -0.02 0.20 0.04 -0.03 0.04 0.00 0.00 -0.03 0.00 23 1 0.03 -0.04 0.02 0.00 0.00 0.00 -0.19 0.31 -0.10 24 1 0.00 0.03 0.01 0.00 0.00 0.00 0.09 -0.30 -0.12 25 1 0.03 -0.07 0.01 0.01 -0.02 0.00 -0.12 0.28 -0.12 26 1 0.04 -0.07 0.05 0.01 -0.02 0.01 -0.16 0.27 -0.22 27 1 0.05 -0.05 0.02 0.01 -0.02 0.01 -0.23 0.25 -0.20 28 1 -0.05 0.02 -0.13 -0.01 0.00 -0.03 0.17 -0.06 0.40 29 1 0.20 0.08 -0.14 0.17 0.07 -0.18 0.04 0.02 -0.06 30 1 0.14 0.02 -0.11 0.22 0.05 -0.18 0.09 0.02 -0.07 31 1 -0.08 -0.05 0.00 -0.24 -0.11 0.01 -0.11 -0.05 0.01 32 1 0.16 0.01 -0.18 0.17 0.00 -0.24 0.05 0.00 -0.09 33 1 -0.02 0.09 0.37 -0.01 0.07 0.29 0.00 0.02 0.05 34 1 0.14 0.06 -0.20 0.14 0.04 -0.23 0.03 0.01 -0.06 35 8 0.01 0.01 -0.02 0.01 0.00 0.02 0.00 0.00 -0.01 36 6 -0.06 0.01 -0.08 0.05 -0.01 0.07 -0.01 0.00 -0.02 37 6 0.05 -0.01 0.05 -0.04 0.01 -0.03 0.00 0.00 0.01 38 6 -0.06 0.02 -0.03 -0.07 0.01 -0.01 -0.01 -0.01 0.00 39 8 0.01 -0.01 0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 40 1 -0.17 0.17 -0.28 0.15 -0.15 0.25 -0.02 0.02 -0.03 41 1 0.15 -0.12 0.32 -0.12 0.10 -0.27 0.04 -0.02 0.07 42 6 0.02 -0.01 0.03 -0.02 0.01 -0.03 0.00 0.00 0.01 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 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 1 -0.03 0.02 -0.03 0.02 -0.01 0.04 0.00 0.00 0.00 47 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 48 1 -0.05 0.04 -0.09 0.04 -0.04 0.07 -0.01 0.00 -0.01 49 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.07 -0.04 0.11 -0.07 0.04 -0.09 0.02 -0.01 0.02 51 1 -0.02 0.02 -0.05 0.02 -0.02 0.05 -0.01 0.01 -0.02 52 1 0.05 -0.04 0.08 -0.05 0.03 -0.07 0.01 0.00 0.01 53 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 54 6 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.01 0.01 -0.01 55 6 -0.02 0.01 -0.02 0.03 -0.02 0.03 -0.01 0.01 -0.01 56 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.11 -0.10 0.08 -0.16 0.15 -0.13 0.07 -0.06 0.06 58 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 1 0.11 -0.13 0.07 -0.15 0.18 -0.10 0.06 -0.07 0.05 60 6 0.02 -0.02 0.02 -0.03 0.03 -0.02 0.01 -0.01 0.01 61 1 -0.05 0.05 -0.03 0.05 -0.05 0.03 -0.01 0.01 -0.01 62 1 -0.05 0.02 -0.01 0.06 -0.03 0.02 -0.02 0.02 -0.01 63 1 -0.12 0.12 -0.09 0.16 -0.16 0.12 -0.06 0.06 -0.05 76 77 78 A A A Frequencies -- 947.2188 955.3697 977.4157 Red. masses -- 2.2285 1.6577 1.8797 Frc consts -- 1.1780 0.8915 1.0580 IR Inten -- 84.5018 2.8086 43.5635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 4 8 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 5 6 0.00 0.04 -0.07 0.03 -0.02 -0.01 -0.09 0.13 -0.02 6 8 -0.05 -0.03 -0.02 -0.02 0.00 -0.01 0.02 -0.05 -0.01 7 6 -0.08 0.03 0.00 -0.04 0.00 0.00 0.03 0.01 0.01 8 8 0.04 0.07 0.08 0.01 0.02 0.02 0.03 0.01 0.03 9 6 -0.03 -0.03 -0.06 -0.03 0.00 -0.03 0.04 -0.05 0.05 10 8 0.02 0.02 0.01 0.02 0.00 0.01 -0.02 0.04 -0.02 11 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 13 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.03 -0.05 0.08 0.02 -0.01 0.03 -0.03 -0.04 -0.04 15 6 0.03 0.01 0.08 0.00 0.00 0.03 0.01 0.00 -0.05 16 6 -0.01 -0.04 -0.08 0.01 -0.01 -0.02 -0.04 0.00 0.02 17 1 -0.05 -0.04 0.04 -0.02 -0.01 0.01 -0.03 -0.01 0.00 18 1 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 19 1 -0.06 -0.03 -0.09 0.02 -0.09 -0.04 -0.26 0.31 0.08 20 1 -0.05 0.03 0.05 -0.04 -0.01 0.00 0.04 0.04 0.04 21 1 0.01 0.09 0.09 0.02 0.10 0.07 -0.10 -0.28 -0.15 22 1 0.04 -0.19 -0.05 0.03 -0.10 -0.02 -0.07 0.17 0.02 23 1 0.07 -0.13 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 -0.06 0.14 0.05 0.00 -0.01 0.00 0.00 -0.02 0.00 25 1 0.03 -0.08 0.05 -0.01 0.02 0.00 -0.01 0.01 0.00 26 1 0.04 -0.07 0.06 -0.01 0.01 -0.01 -0.02 0.00 -0.03 27 1 0.07 -0.08 0.08 -0.01 0.02 -0.01 0.01 -0.01 0.02 28 1 -0.04 0.01 -0.08 0.01 0.00 0.02 -0.02 0.00 -0.01 29 1 0.07 0.04 -0.18 0.00 0.01 -0.05 0.00 -0.01 0.07 30 1 0.27 0.07 -0.21 0.08 0.02 -0.06 -0.08 -0.02 0.07 31 1 -0.38 -0.16 0.04 -0.13 -0.05 0.01 0.22 0.09 -0.03 32 1 0.12 -0.01 -0.26 0.02 0.00 -0.07 0.04 0.00 0.05 33 1 0.00 0.04 0.07 0.00 0.01 -0.03 0.00 0.00 0.18 34 1 0.08 0.03 -0.12 0.00 0.01 0.00 0.04 -0.01 -0.08 35 8 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.03 36 6 -0.02 -0.01 -0.01 -0.03 0.03 -0.08 0.00 0.01 -0.01 37 6 0.01 0.01 0.00 0.04 -0.04 0.05 -0.01 0.01 0.00 38 6 0.12 -0.05 0.05 0.05 -0.02 0.01 0.07 -0.07 0.04 39 8 -0.02 0.02 0.01 -0.01 0.01 0.03 0.00 0.01 0.00 40 1 -0.03 0.04 -0.06 -0.15 0.11 -0.21 0.10 -0.07 0.13 41 1 -0.02 -0.01 0.02 0.20 -0.10 0.28 0.09 -0.04 0.12 42 6 -0.01 -0.01 0.01 0.03 0.00 0.02 -0.02 0.01 -0.02 43 6 0.00 0.00 0.00 0.01 0.00 0.02 0.04 -0.03 0.06 44 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.04 45 6 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 46 1 0.00 0.00 -0.01 -0.08 0.05 -0.10 -0.21 0.11 -0.33 47 6 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 48 1 0.00 0.02 -0.01 -0.07 0.03 -0.11 -0.16 0.10 -0.25 49 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.03 0.02 -0.05 50 1 0.02 -0.01 0.01 0.06 -0.04 0.12 0.09 -0.05 0.14 51 1 0.01 0.01 -0.01 -0.05 0.01 -0.04 -0.04 0.02 -0.06 52 1 0.01 -0.01 0.01 0.08 -0.04 0.12 0.19 -0.10 0.28 53 6 0.03 -0.02 0.01 -0.05 0.05 -0.04 0.00 -0.01 0.00 54 6 -0.04 0.03 -0.03 0.06 -0.05 0.04 0.00 0.00 0.00 55 6 -0.04 0.03 -0.03 0.06 -0.06 0.03 0.00 0.00 0.00 56 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 0.20 -0.18 0.15 -0.30 0.28 -0.23 -0.01 0.00 0.00 58 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 59 1 0.17 -0.21 0.13 -0.25 0.29 -0.21 0.01 0.00 0.01 60 6 0.03 -0.03 0.02 -0.05 0.04 -0.02 0.00 0.00 0.00 61 1 -0.03 0.03 -0.02 0.03 -0.01 0.01 0.01 -0.01 0.01 62 1 -0.06 0.04 -0.03 0.06 -0.07 0.05 -0.01 0.01 -0.01 63 1 -0.17 0.17 -0.14 0.24 -0.23 0.21 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 981.9038 998.3302 1000.4084 Red. masses -- 1.6566 2.0990 2.1702 Frc consts -- 0.9410 1.2325 1.2797 IR Inten -- 5.1521 72.5051 57.7946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.05 -0.05 0.06 0.02 0.05 0.06 2 8 0.02 0.00 -0.01 -0.06 0.01 -0.02 -0.03 0.01 0.00 3 6 0.00 0.00 -0.02 0.06 -0.01 0.06 -0.06 0.02 -0.03 4 8 0.00 -0.01 0.01 0.04 0.05 0.01 0.05 0.05 0.06 5 6 -0.05 0.08 -0.02 0.01 -0.01 0.08 -0.04 0.01 -0.07 6 8 0.01 -0.03 0.00 -0.01 -0.03 -0.03 0.02 0.03 0.03 7 6 0.00 0.00 0.01 0.05 0.04 -0.01 -0.02 -0.04 0.00 8 8 0.02 0.01 0.02 0.01 0.05 0.03 -0.01 -0.06 -0.03 9 6 0.02 -0.03 0.03 -0.03 -0.01 -0.03 0.02 0.01 0.05 10 8 0.00 0.03 -0.01 -0.04 0.00 0.00 0.04 0.01 -0.02 11 6 0.00 0.00 0.01 -0.06 0.02 -0.07 -0.05 0.04 -0.08 12 6 0.00 0.00 -0.01 0.04 -0.06 0.03 0.05 -0.07 0.02 13 6 0.00 0.00 0.01 -0.03 -0.05 -0.08 -0.03 -0.07 -0.10 14 6 -0.02 -0.02 -0.02 -0.03 -0.05 -0.02 0.03 0.05 0.02 15 6 0.01 0.00 -0.03 0.01 0.01 -0.05 -0.01 -0.02 0.05 16 6 -0.02 0.00 0.01 -0.02 -0.05 0.02 0.02 0.06 -0.02 17 1 -0.03 -0.01 0.01 0.14 0.11 -0.04 -0.01 -0.06 0.15 18 1 -0.01 0.00 -0.01 -0.16 -0.01 0.17 0.20 0.03 -0.02 19 1 -0.16 0.20 0.05 -0.01 -0.07 0.06 -0.07 0.12 -0.02 20 1 0.02 0.01 0.03 0.03 0.20 0.02 0.00 -0.21 -0.03 21 1 -0.05 -0.16 -0.09 -0.09 -0.01 0.08 0.04 -0.05 -0.09 22 1 -0.03 0.11 0.01 -0.03 -0.13 -0.01 0.01 0.18 0.03 23 1 -0.01 0.04 0.00 0.11 -0.05 0.09 0.12 -0.11 0.10 24 1 0.02 -0.02 -0.01 -0.09 0.42 0.10 -0.13 0.46 0.12 25 1 0.00 0.00 -0.01 0.11 -0.24 0.08 0.08 -0.19 0.11 26 1 -0.01 0.00 -0.01 -0.03 0.07 -0.02 -0.05 0.08 -0.06 27 1 -0.01 0.01 0.00 -0.04 0.04 0.03 -0.05 0.05 0.04 28 1 -0.01 0.00 -0.01 0.12 -0.08 0.30 0.12 -0.09 0.33 29 1 0.00 -0.01 0.04 0.04 0.00 0.05 -0.08 -0.01 -0.05 30 1 -0.05 -0.01 0.04 -0.09 -0.04 0.07 0.13 0.06 -0.08 31 1 0.13 0.05 -0.02 0.21 0.06 -0.02 -0.22 -0.05 0.02 32 1 0.02 0.00 0.03 0.07 0.00 -0.19 -0.08 -0.01 0.26 33 1 0.00 0.00 0.11 -0.04 0.09 0.19 0.05 -0.11 -0.19 34 1 0.03 0.00 -0.05 0.02 0.07 0.07 -0.01 -0.09 -0.12 35 8 -0.01 0.01 -0.03 0.00 -0.02 -0.02 0.00 0.01 0.00 36 6 -0.02 0.00 -0.04 -0.02 0.02 -0.03 0.00 0.00 0.00 37 6 0.04 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.06 -0.07 0.03 0.02 0.10 -0.02 -0.04 -0.11 0.01 39 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 40 1 -0.24 0.19 -0.32 0.13 -0.09 0.14 -0.02 0.01 -0.01 41 1 -0.04 0.00 -0.03 0.17 -0.08 0.23 0.00 0.00 -0.01 42 6 0.03 -0.02 0.05 0.01 0.00 0.02 0.00 0.00 0.00 43 6 -0.05 0.03 -0.07 -0.01 0.01 -0.01 0.00 -0.01 0.00 44 6 -0.03 0.02 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 45 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.26 -0.14 0.39 0.04 -0.02 0.08 -0.02 0.00 -0.03 47 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.20 -0.09 0.29 0.05 -0.04 0.07 0.00 0.00 0.01 49 6 0.04 -0.02 0.06 0.00 -0.01 0.02 0.00 0.00 -0.01 50 1 -0.10 0.05 -0.14 0.01 0.00 0.01 0.01 -0.01 0.03 51 1 0.05 -0.02 0.06 -0.01 0.00 0.00 -0.02 0.01 -0.03 52 1 -0.21 0.11 -0.32 -0.06 0.03 -0.07 0.02 0.00 0.01 53 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 57 1 -0.03 0.04 -0.03 -0.01 0.01 0.01 -0.01 0.01 -0.01 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 0.04 -0.04 0.01 0.01 -0.01 0.01 -0.01 0.01 60 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.02 0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 0.01 62 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 63 1 0.04 -0.04 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1006.0901 1008.1838 1013.4775 Red. masses -- 1.3784 1.3902 1.3471 Frc consts -- 0.8221 0.8325 0.8152 IR Inten -- 0.4682 42.8405 6.8177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.02 -0.02 5 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 11 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.10 -0.05 0.04 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.08 0.04 -0.03 13 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.01 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 -0.06 0.10 -0.02 0.00 0.01 0.01 16 6 0.00 0.00 0.00 0.05 -0.08 0.02 0.01 0.00 0.00 17 1 0.01 0.00 0.00 -0.02 -0.03 0.05 -0.04 0.01 -0.04 18 1 0.00 0.00 0.01 0.09 0.01 -0.04 -0.05 0.00 0.07 19 1 0.00 0.00 0.00 0.01 0.07 -0.01 -0.01 -0.02 0.00 20 1 0.00 0.01 0.00 0.03 -0.08 0.04 0.00 0.03 -0.01 21 1 0.00 0.00 0.00 0.03 0.04 0.01 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 23 1 0.01 0.00 0.01 0.02 -0.05 0.01 -0.06 0.49 0.06 24 1 0.00 0.03 0.01 -0.03 0.05 0.02 0.20 0.05 -0.07 25 1 0.01 -0.02 0.00 -0.01 0.02 0.02 0.24 -0.39 -0.14 26 1 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.23 0.05 -0.30 27 1 0.00 0.00 0.01 -0.02 0.02 -0.02 0.09 -0.14 0.36 28 1 0.00 -0.01 0.02 0.03 -0.01 0.04 -0.17 -0.07 0.03 29 1 0.00 0.00 0.00 0.48 0.11 -0.08 0.03 0.01 -0.02 30 1 0.00 0.00 0.00 -0.35 -0.29 0.11 -0.01 -0.02 0.00 31 1 0.00 0.00 0.00 0.07 -0.20 0.06 -0.02 -0.02 0.01 32 1 0.00 0.00 0.00 0.00 0.02 -0.40 -0.01 0.00 -0.01 33 1 0.00 0.00 0.00 -0.07 0.15 -0.08 0.00 0.00 -0.03 34 1 0.00 0.00 0.00 -0.10 0.14 0.39 -0.01 0.00 0.02 35 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 36 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 37 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 38 6 0.00 0.00 0.00 -0.02 -0.05 0.00 0.01 0.01 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 1 -0.04 0.03 -0.04 -0.07 0.05 -0.08 -0.11 0.08 -0.13 41 1 -0.06 0.03 -0.07 -0.07 0.03 -0.10 -0.11 0.05 -0.15 42 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 43 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 46 1 -0.02 0.01 -0.03 -0.02 0.01 -0.04 -0.04 0.03 -0.06 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 48 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 50 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 51 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.03 0.02 -0.05 52 1 0.02 -0.01 0.03 0.03 -0.01 0.03 0.03 -0.02 0.04 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.05 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 55 6 0.06 -0.05 0.03 0.00 0.00 0.00 -0.01 0.01 0.00 56 6 0.06 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.30 -0.26 0.23 0.00 0.00 -0.01 -0.02 0.01 -0.02 58 6 -0.07 0.05 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 59 1 -0.25 0.29 -0.21 0.00 -0.01 0.01 0.01 -0.02 0.02 60 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 61 1 -0.32 0.32 -0.25 0.00 0.00 0.00 0.00 -0.01 0.01 62 1 0.32 -0.33 0.26 -0.01 0.01 -0.01 -0.02 0.02 -0.02 63 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 85 86 87 A A A Frequencies -- 1015.3644 1020.5966 1022.9688 Red. masses -- 1.3733 5.2381 5.0870 Frc consts -- 0.8342 3.2146 3.1364 IR Inten -- 164.8522 2.6861 11.2623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 2 8 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 3 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.04 0.00 -0.03 4 8 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 5 6 -0.03 0.01 -0.02 -0.03 0.01 0.00 0.02 0.01 -0.02 6 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 7 6 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 8 8 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 0.01 0.03 0.00 9 6 0.02 0.00 0.03 0.01 0.00 0.03 -0.01 0.00 -0.02 10 8 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.01 11 6 -0.01 -0.02 0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 12 6 0.01 0.03 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.01 13 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.03 0.02 0.02 0.02 -0.02 -0.01 -0.02 15 6 -0.03 0.03 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.02 16 6 0.04 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 17 1 -0.05 -0.03 0.00 0.01 0.01 0.00 -0.02 -0.03 0.03 18 1 0.00 -0.01 -0.02 -0.05 -0.01 0.00 0.08 0.01 -0.03 19 1 -0.10 0.03 0.01 -0.10 0.02 0.02 0.09 0.01 -0.02 20 1 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 0.01 -0.05 0.03 21 1 0.00 -0.07 -0.07 -0.02 -0.08 -0.05 0.03 0.07 0.04 22 1 -0.04 0.10 0.02 -0.04 0.07 0.02 0.05 -0.05 -0.02 23 1 -0.03 0.12 0.00 0.00 -0.04 -0.01 -0.01 0.07 0.01 24 1 0.07 -0.07 -0.04 -0.01 -0.02 0.00 0.03 0.00 -0.01 25 1 0.04 -0.05 -0.05 -0.02 0.04 0.01 0.03 -0.05 -0.02 26 1 -0.04 -0.02 -0.05 0.04 -0.01 0.06 -0.04 0.01 -0.05 27 1 0.05 -0.06 0.09 -0.01 0.02 -0.06 0.02 -0.03 0.07 28 1 -0.07 0.00 -0.07 0.02 0.02 -0.03 -0.03 -0.01 0.00 29 1 0.16 0.05 -0.09 0.08 0.02 -0.05 -0.06 -0.02 0.05 30 1 -0.04 -0.08 -0.03 0.00 -0.03 -0.03 -0.01 0.02 0.03 31 1 -0.16 -0.14 0.05 -0.10 -0.07 0.02 0.10 0.06 -0.02 32 1 -0.06 0.00 0.01 -0.04 0.00 0.03 0.04 0.00 -0.03 33 1 0.01 -0.02 -0.20 0.01 -0.02 -0.12 -0.01 0.02 0.12 34 1 -0.06 -0.01 0.09 -0.03 -0.02 0.03 0.03 0.02 -0.03 35 8 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 36 6 -0.03 0.04 -0.06 -0.01 -0.02 0.02 0.00 0.00 0.01 37 6 -0.03 0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 38 6 0.02 0.00 0.01 0.03 0.01 0.00 -0.03 -0.04 0.00 39 8 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 40 1 0.34 -0.24 0.38 -0.03 0.05 -0.08 0.08 -0.04 0.03 41 1 0.31 -0.14 0.43 -0.04 0.02 -0.11 0.00 0.01 -0.03 42 6 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 43 6 -0.02 0.01 -0.03 0.11 0.34 0.07 0.00 0.01 0.00 44 6 0.00 -0.01 0.00 0.16 -0.24 -0.21 0.01 -0.01 0.00 45 6 0.00 0.00 0.01 0.02 -0.06 -0.05 0.01 -0.01 0.00 46 1 0.10 -0.06 0.15 -0.03 0.41 0.07 0.01 0.00 0.02 47 6 -0.02 0.00 -0.03 0.03 0.08 0.03 0.00 0.01 0.00 48 1 0.01 -0.01 0.00 0.09 -0.40 -0.12 -0.02 0.00 -0.04 49 6 0.02 0.00 0.02 -0.27 -0.10 0.14 -0.01 0.00 0.00 50 1 -0.03 0.03 -0.04 0.00 -0.14 0.04 -0.02 0.01 -0.04 51 1 0.07 -0.05 0.12 -0.08 0.11 -0.02 0.01 0.00 0.02 52 1 -0.08 0.06 -0.11 -0.27 -0.11 0.15 0.00 0.00 0.03 53 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 54 6 0.00 0.01 0.00 0.00 0.00 0.00 0.16 0.28 0.15 55 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.15 -0.31 56 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.08 57 1 0.03 -0.02 0.04 0.01 0.00 0.00 0.05 0.34 0.18 58 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.06 0.03 59 1 0.00 0.05 -0.03 0.00 -0.02 0.00 0.01 -0.26 -0.29 60 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.22 -0.14 0.18 61 1 0.00 0.02 -0.01 -0.01 0.01 -0.01 0.08 -0.20 0.05 62 1 0.05 -0.05 0.04 -0.01 0.01 0.00 0.05 -0.01 0.12 63 1 -0.04 0.03 -0.01 0.01 -0.01 0.01 -0.38 0.00 0.06 88 89 90 A A A Frequencies -- 1024.7770 1028.9915 1029.8106 Red. masses -- 2.1788 1.3225 1.3704 Frc consts -- 1.3481 0.8251 0.8563 IR Inten -- 143.4797 0.4927 5.5780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.02 0.00 0.00 0.00 -0.01 0.02 -0.01 2 8 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.09 0.00 0.07 0.00 0.00 0.00 -0.02 0.00 -0.01 4 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.06 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.01 6 8 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.01 0.01 0.01 7 6 0.06 0.02 -0.04 0.00 0.00 0.00 -0.01 -0.01 0.01 8 8 -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.03 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 -0.05 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.04 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 15 6 -0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.05 0.03 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.06 0.07 -0.09 -0.01 0.00 0.00 -0.01 -0.02 0.03 18 1 -0.21 -0.04 0.09 0.02 0.00 0.00 0.03 0.01 -0.03 19 1 -0.20 -0.03 0.05 0.01 0.00 0.00 0.04 0.01 -0.01 20 1 -0.02 0.16 -0.08 0.00 -0.01 0.00 0.00 -0.03 0.02 21 1 -0.08 -0.20 -0.11 0.00 0.01 0.01 0.02 0.03 0.02 22 1 -0.13 0.14 0.05 0.01 -0.01 0.00 0.03 -0.02 -0.01 23 1 0.02 -0.11 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 24 1 -0.04 0.00 0.02 0.00 0.01 0.00 0.02 -0.03 -0.01 25 1 -0.04 0.07 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.08 -0.01 0.10 -0.01 0.00 -0.01 0.00 -0.02 0.00 27 1 -0.04 0.06 -0.12 0.00 0.00 0.01 0.01 -0.02 0.01 28 1 0.07 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 -0.03 29 1 0.16 0.05 -0.12 -0.01 0.00 0.01 -0.02 -0.01 0.02 30 1 0.03 -0.06 -0.08 0.00 0.00 0.00 -0.01 0.01 0.01 31 1 -0.26 -0.16 0.06 0.01 0.01 0.00 0.04 0.02 -0.01 32 1 -0.09 0.00 0.10 0.00 0.00 -0.01 0.01 0.00 -0.02 33 1 0.03 -0.07 -0.29 0.00 0.00 0.01 0.00 0.01 0.04 34 1 -0.06 -0.05 0.05 0.00 0.00 0.00 0.01 0.01 -0.01 35 8 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 37 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 38 6 0.07 0.11 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 39 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 -0.19 0.14 -0.24 0.03 -0.02 0.03 0.10 -0.07 0.11 41 1 -0.17 0.07 -0.21 0.03 -0.01 0.03 0.05 -0.02 0.06 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 43 6 0.00 -0.05 0.02 -0.01 0.01 -0.02 0.03 -0.02 0.05 44 6 -0.04 0.05 0.01 0.02 -0.01 0.02 -0.04 0.02 -0.06 45 6 -0.02 0.01 -0.02 0.02 -0.01 0.03 -0.06 0.03 -0.09 46 1 -0.09 -0.01 -0.14 0.07 -0.04 0.11 -0.18 0.09 -0.27 47 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 48 1 0.06 0.02 0.13 -0.09 0.04 -0.14 0.22 -0.12 0.35 49 6 0.04 0.01 -0.02 -0.01 0.01 -0.02 0.04 -0.02 0.06 50 1 0.08 -0.03 0.11 -0.11 0.06 -0.16 0.31 -0.16 0.46 51 1 -0.07 0.04 -0.13 0.04 -0.02 0.06 -0.08 0.04 -0.10 52 1 0.04 0.01 -0.02 0.06 -0.04 0.10 -0.21 0.13 -0.33 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.03 0.04 0.02 -0.01 0.03 0.00 -0.01 0.01 0.00 55 6 0.00 -0.02 -0.05 -0.01 0.01 -0.03 0.00 0.00 -0.01 56 6 0.00 -0.01 0.00 0.05 -0.05 0.03 0.02 -0.02 0.01 57 1 0.01 0.06 0.02 0.13 -0.10 0.12 0.05 -0.04 0.05 58 6 0.02 -0.01 0.01 0.05 -0.04 0.04 0.02 -0.01 0.01 59 1 0.02 -0.09 -0.02 0.10 -0.15 0.07 0.04 -0.04 0.02 60 6 -0.05 -0.01 0.02 -0.07 0.05 -0.04 -0.02 0.02 -0.01 61 1 -0.04 0.01 -0.03 -0.31 0.27 -0.24 -0.10 0.09 -0.08 62 1 -0.07 0.07 -0.04 -0.29 0.29 -0.22 -0.09 0.10 -0.07 63 1 0.03 -0.08 0.07 0.35 -0.36 0.29 0.12 -0.12 0.09 91 92 93 A A A Frequencies -- 1046.6890 1059.3236 1062.0446 Red. masses -- 1.3020 2.2251 2.1240 Frc consts -- 0.8404 1.4711 1.4115 IR Inten -- 10.4959 0.9038 7.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 20 1 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.01 21 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.01 37 6 0.01 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.01 38 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.10 0.07 -0.11 0.03 0.02 -0.03 -0.02 -0.02 0.01 41 1 -0.07 0.02 -0.08 -0.04 -0.02 0.01 0.00 0.01 -0.03 42 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 43 6 0.01 0.00 0.01 0.05 -0.01 -0.04 0.03 -0.01 -0.02 44 6 0.04 -0.02 0.06 0.04 0.06 -0.01 0.02 0.02 -0.01 45 6 -0.02 0.01 -0.03 -0.04 0.15 0.08 -0.01 0.07 0.03 46 1 -0.04 0.03 -0.07 0.29 -0.06 -0.22 0.14 -0.04 -0.11 47 6 -0.05 0.03 -0.08 0.01 -0.15 -0.06 0.01 -0.07 -0.03 48 1 -0.29 0.15 -0.44 0.22 0.23 -0.04 0.11 0.11 -0.02 49 6 0.04 -0.03 0.06 -0.13 -0.05 0.06 -0.06 -0.02 0.03 50 1 0.14 -0.07 0.21 0.19 0.41 0.02 0.11 0.20 0.00 51 1 0.33 -0.17 0.47 0.31 -0.23 -0.31 0.15 -0.11 -0.15 52 1 -0.24 0.12 -0.36 -0.13 -0.07 0.08 -0.07 -0.02 0.04 53 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 54 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.04 -0.01 -0.06 55 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.04 0.05 0.00 56 6 0.00 0.00 0.00 0.00 -0.05 -0.07 0.01 0.10 0.12 57 1 0.00 0.01 -0.01 -0.10 -0.01 0.14 0.21 0.00 -0.29 58 6 0.00 0.00 0.00 0.02 0.06 0.05 -0.03 -0.12 -0.10 59 1 -0.01 -0.01 0.00 -0.13 -0.11 0.00 0.29 0.22 0.00 60 6 0.00 0.00 0.00 0.05 0.03 -0.03 -0.11 -0.05 0.07 61 1 0.00 -0.01 0.01 -0.11 -0.17 -0.06 0.27 0.36 0.10 62 1 0.00 0.00 0.00 -0.08 0.06 0.21 0.17 -0.10 -0.42 63 1 -0.01 0.00 0.00 0.06 0.04 -0.03 -0.12 -0.06 0.09 94 95 96 A A A Frequencies -- 1066.9818 1084.3750 1101.7463 Red. masses -- 3.3112 3.1435 6.0908 Frc consts -- 2.2210 2.1779 4.3560 IR Inten -- 108.3400 65.6877 141.3039 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 -0.05 0.13 -0.11 -0.19 -0.12 -0.36 2 8 0.00 0.00 0.05 0.00 -0.04 0.06 0.09 0.06 0.37 3 6 -0.02 -0.05 0.08 0.13 -0.10 0.27 -0.08 0.05 -0.08 4 8 0.01 0.01 -0.01 -0.03 0.01 -0.10 0.02 0.01 0.09 5 6 0.02 -0.03 -0.13 -0.05 0.00 0.01 0.05 0.04 0.08 6 8 0.05 0.01 0.06 0.02 0.01 0.01 -0.06 -0.03 -0.05 7 6 -0.04 0.10 0.18 0.02 -0.07 0.00 -0.02 -0.01 -0.05 8 8 -0.03 -0.05 -0.11 0.01 0.02 0.01 0.00 0.01 0.02 9 6 0.16 -0.07 -0.10 -0.03 0.05 -0.02 0.01 -0.01 0.03 10 8 -0.16 0.05 0.05 0.01 0.03 -0.03 0.02 -0.01 0.00 11 6 -0.02 -0.01 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 -0.06 12 6 -0.01 -0.02 0.00 -0.03 -0.04 0.01 0.01 -0.04 -0.06 13 6 0.02 0.01 -0.02 0.07 0.05 -0.02 0.07 -0.02 -0.05 14 6 -0.01 0.06 -0.01 -0.01 0.01 -0.01 0.02 -0.04 0.02 15 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.01 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 0.15 0.06 -0.05 -0.14 -0.25 0.26 0.15 0.14 -0.37 18 1 0.01 0.01 -0.05 0.16 -0.05 -0.46 -0.30 0.02 -0.05 19 1 0.34 -0.23 -0.27 -0.13 0.11 0.07 -0.01 0.02 0.08 20 1 -0.17 0.60 0.16 0.08 -0.30 -0.01 -0.03 -0.05 -0.06 21 1 -0.06 -0.22 -0.01 -0.14 0.05 0.15 0.12 0.01 -0.11 22 1 0.09 0.00 -0.09 0.03 -0.06 0.00 0.00 0.08 0.01 23 1 0.02 0.03 0.02 0.03 0.14 0.07 0.10 -0.06 0.07 24 1 0.02 0.07 0.00 0.07 0.12 -0.01 -0.06 0.29 0.07 25 1 0.05 -0.08 -0.01 0.14 -0.23 -0.03 0.05 -0.13 0.05 26 1 0.02 0.03 0.03 0.09 0.05 0.11 -0.07 0.13 -0.13 27 1 -0.04 0.05 -0.07 -0.06 0.09 -0.17 -0.09 0.09 -0.08 28 1 0.07 0.00 0.07 0.15 0.02 0.08 0.11 -0.04 0.19 29 1 0.00 0.00 -0.02 -0.06 -0.02 0.02 0.06 0.02 -0.02 30 1 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.03 -0.01 31 1 -0.03 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.05 0.02 32 1 -0.01 0.01 -0.03 0.01 0.00 -0.05 -0.01 0.00 0.08 33 1 -0.01 0.03 -0.02 -0.01 0.03 0.03 0.02 -0.05 -0.03 34 1 -0.01 0.02 0.04 0.00 0.02 0.03 0.00 -0.04 -0.05 35 8 -0.02 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 38 6 0.06 -0.07 0.02 -0.05 -0.02 -0.01 0.05 0.07 0.00 39 8 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 40 1 -0.02 0.01 -0.03 -0.06 0.05 -0.09 0.02 -0.02 0.06 41 1 0.01 0.00 0.00 -0.03 0.01 -0.03 0.01 -0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 44 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 0.02 -0.05 -0.03 0.02 -0.05 0.01 -0.04 0.05 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 51 1 0.02 -0.01 0.03 0.02 -0.01 0.02 -0.01 0.01 -0.03 52 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.03 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.02 0.00 -0.01 58 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 60 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.03 0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 62 1 0.02 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 63 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 97 98 99 A A A Frequencies -- 1118.7690 1125.8192 1145.0310 Red. masses -- 1.5753 1.5890 2.7833 Frc consts -- 1.1617 1.1866 2.1500 IR Inten -- 8.7341 10.6446 200.2122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.05 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.04 0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 0.10 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.13 0.04 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.07 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.21 0.16 -0.13 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.07 0.21 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.10 0.29 0.20 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.50 0.09 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.25 0.04 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.06 -0.11 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 24 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.06 -0.03 -0.03 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.05 26 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.06 -0.02 0.09 27 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 28 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.05 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 36 6 0.01 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 37 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.05 0.01 -0.08 0.11 0.00 -0.13 -0.01 0.01 -0.01 41 1 0.07 0.00 -0.12 0.04 0.01 -0.05 0.00 0.00 0.00 42 6 0.00 0.01 0.00 -0.03 0.05 0.04 0.00 0.00 0.00 43 6 -0.01 -0.01 0.00 -0.08 -0.07 0.03 0.00 0.00 0.00 44 6 0.01 0.00 -0.01 0.09 -0.01 -0.06 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 0.06 -0.04 -0.05 0.00 0.00 0.00 46 1 -0.04 0.00 0.02 -0.38 -0.01 0.24 0.00 0.00 0.00 47 6 -0.01 -0.01 0.00 -0.02 -0.07 -0.01 0.00 0.00 0.00 48 1 0.03 0.02 -0.02 0.31 0.22 -0.14 0.00 0.01 -0.01 49 6 0.00 0.01 0.00 -0.02 0.08 0.04 0.00 0.00 0.00 50 1 0.01 0.00 -0.01 0.27 0.17 -0.11 0.00 0.00 0.00 51 1 -0.04 0.00 0.03 -0.16 -0.04 0.10 0.00 0.00 0.00 52 1 0.00 0.06 0.02 -0.08 0.55 0.25 0.00 0.01 0.00 53 6 -0.01 0.03 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 54 6 -0.09 -0.08 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 55 6 0.07 0.01 -0.09 -0.01 -0.01 0.01 0.00 0.00 0.00 56 6 0.04 -0.02 -0.08 -0.01 0.00 0.01 0.00 0.00 0.00 57 1 -0.30 -0.08 0.29 0.04 0.00 -0.05 0.00 0.00 0.00 58 6 -0.04 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 59 1 0.39 0.25 -0.10 -0.06 -0.04 0.01 0.00 0.00 0.00 60 6 0.01 0.06 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 61 1 0.24 0.15 -0.11 -0.04 -0.03 0.01 0.00 0.00 0.00 62 1 -0.19 -0.04 0.15 0.01 0.00 0.00 0.00 0.00 0.00 63 1 0.07 0.41 0.43 0.00 -0.04 -0.05 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1146.9517 1152.6311 1184.2262 Red. masses -- 3.5145 2.8235 2.2666 Frc consts -- 2.7240 2.2101 1.8728 IR Inten -- 142.8837 40.1604 63.6080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.04 -0.05 0.00 0.00 -0.02 0.02 0.00 2 8 0.02 -0.02 -0.02 0.03 0.01 0.03 0.04 0.00 0.01 3 6 0.04 -0.10 -0.05 0.07 -0.01 -0.09 0.15 -0.05 -0.03 4 8 0.00 0.02 0.02 0.00 0.01 0.02 0.01 0.01 0.01 5 6 0.15 0.17 0.16 -0.10 0.06 0.01 0.02 -0.01 0.01 6 8 -0.11 -0.08 -0.14 0.00 -0.06 -0.02 -0.01 0.01 0.00 7 6 0.01 0.07 0.06 0.14 -0.01 0.18 -0.05 -0.05 -0.05 8 8 -0.05 0.00 -0.08 -0.02 -0.02 -0.10 0.01 0.02 0.03 9 6 -0.04 -0.06 0.01 -0.10 0.03 -0.09 0.11 0.04 -0.03 10 8 0.03 0.03 -0.02 0.03 -0.03 0.04 -0.12 0.04 0.02 11 6 -0.01 0.00 0.00 0.03 0.02 -0.02 0.05 0.03 -0.04 12 6 0.00 -0.01 0.00 0.03 0.02 -0.02 0.06 0.02 -0.04 13 6 0.00 0.00 0.00 -0.05 -0.04 0.02 -0.13 -0.05 0.07 14 6 0.06 -0.09 0.04 -0.06 0.11 -0.05 0.01 -0.01 0.00 15 6 -0.01 0.04 0.01 0.04 -0.04 0.04 0.00 0.00 0.00 16 6 0.00 0.06 0.00 0.05 -0.04 0.03 -0.01 0.00 0.00 17 1 -0.06 -0.13 0.26 -0.14 -0.07 0.00 -0.20 -0.12 0.02 18 1 0.10 -0.05 -0.23 -0.10 -0.04 -0.05 -0.20 -0.10 -0.17 19 1 0.57 -0.01 0.01 -0.21 0.20 0.08 0.07 -0.01 0.00 20 1 -0.01 0.18 0.06 0.22 -0.05 0.24 -0.02 -0.18 -0.06 21 1 -0.21 -0.21 0.02 -0.22 0.12 0.30 0.15 0.08 -0.05 22 1 -0.04 -0.05 0.01 0.19 -0.24 -0.07 -0.02 0.07 -0.02 23 1 0.00 0.03 0.01 0.01 -0.11 -0.02 0.04 -0.23 -0.03 24 1 0.01 0.01 0.00 -0.08 0.01 0.03 -0.16 -0.01 0.06 25 1 0.02 -0.04 0.00 -0.05 0.08 0.05 -0.08 0.12 0.12 26 1 0.01 0.00 0.01 -0.08 0.01 -0.11 -0.15 0.04 -0.21 27 1 -0.01 0.01 -0.02 0.01 -0.02 0.11 -0.01 -0.01 0.20 28 1 0.02 0.00 0.01 -0.08 -0.04 0.03 -0.13 -0.08 0.09 29 1 0.18 0.05 -0.05 -0.17 -0.03 -0.07 0.00 0.00 0.01 30 1 -0.04 -0.09 -0.03 0.21 0.13 -0.08 -0.01 -0.01 0.01 31 1 -0.03 -0.12 0.04 -0.19 0.07 -0.02 0.01 -0.01 0.00 32 1 -0.02 0.00 0.24 -0.09 0.01 -0.13 0.01 0.00 0.01 33 1 0.06 -0.13 -0.08 -0.05 0.11 -0.14 0.00 -0.01 0.02 34 1 -0.01 -0.10 -0.13 -0.08 0.07 0.27 0.01 0.00 -0.02 35 8 0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.08 -0.07 -0.05 0.03 0.04 0.00 -0.03 -0.01 -0.02 39 8 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 40 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 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 0.02 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.01 -0.02 0.01 0.00 0.01 0.03 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.01 0.02 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -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 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 57 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 0.10 58 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 59 1 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.05 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 61 1 0.01 0.01 0.00 0.00 0.00 0.00 0.25 0.24 -0.03 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.17 0.00 0.22 63 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.05 -0.30 -0.31 103 104 105 A A A Frequencies -- 1184.4985 1188.3504 1199.5452 Red. masses -- 1.2954 1.1205 2.2875 Frc consts -- 1.0708 0.9323 1.9393 IR Inten -- 16.7931 1.3131 56.0803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.03 2 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.06 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.07 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.08 0.00 0.03 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.04 7 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.06 0.01 -0.07 8 8 0.00 0.01 0.01 0.00 0.00 0.00 0.03 -0.04 0.07 9 6 0.04 0.02 -0.01 0.00 0.00 0.00 0.05 -0.01 0.04 10 8 -0.05 0.01 0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 11 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 12 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.01 13 6 -0.05 -0.02 0.03 0.00 0.00 0.00 0.07 0.02 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.14 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.07 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.08 0.01 17 1 -0.08 -0.05 0.01 -0.01 0.00 0.00 0.14 0.02 0.17 18 1 -0.08 -0.04 -0.07 -0.01 0.00 0.00 -0.01 -0.05 -0.10 19 1 0.03 0.00 0.00 0.00 0.00 0.00 0.20 0.32 0.14 20 1 -0.01 -0.07 -0.02 0.00 0.00 0.00 -0.19 0.12 -0.17 21 1 0.06 0.03 -0.02 0.00 0.00 0.00 0.14 -0.02 -0.15 22 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.15 0.06 0.05 23 1 0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 0.11 0.03 24 1 -0.06 0.00 0.02 0.00 0.00 0.00 0.07 0.04 -0.02 25 1 -0.03 0.05 0.04 0.00 0.00 0.00 0.05 -0.09 -0.04 26 1 -0.06 0.02 -0.08 0.00 0.00 0.00 0.07 0.00 0.10 27 1 0.00 -0.01 0.08 0.00 0.00 0.00 -0.01 0.02 -0.12 28 1 -0.05 -0.03 0.03 0.00 0.00 0.00 0.07 0.04 -0.03 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.05 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.20 -0.04 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.19 -0.05 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.28 33 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.17 -0.16 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.09 0.31 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 40 1 0.02 0.00 -0.02 -0.02 0.00 0.02 -0.02 -0.01 0.03 41 1 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.04 -0.04 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.19 -0.05 -0.15 -0.03 0.00 0.02 47 6 0.00 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 48 1 0.01 0.00 0.00 -0.07 -0.07 0.02 -0.03 -0.01 -0.01 49 6 0.00 0.00 0.00 -0.01 0.06 0.03 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.38 -0.41 0.10 0.02 0.02 0.00 51 1 -0.02 0.00 0.01 0.34 -0.07 -0.25 0.02 -0.01 -0.01 52 1 0.00 -0.02 -0.01 -0.08 0.58 0.26 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 54 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.11 -0.01 -0.15 -0.01 0.00 0.01 0.00 0.00 0.01 58 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.13 -0.11 0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 60 6 0.01 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.35 -0.33 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.29 0.00 -0.37 0.00 0.00 0.00 -0.02 0.00 0.02 63 1 0.07 0.43 0.44 0.00 0.01 0.01 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1212.3808 1214.0345 1219.7163 Red. masses -- 1.1677 2.1876 1.2276 Frc consts -- 1.0113 1.8997 1.0761 IR Inten -- 4.1974 113.4571 52.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.05 -0.04 -0.05 0.01 -0.01 -0.01 2 8 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 3 6 0.01 -0.01 -0.03 -0.05 0.07 0.17 0.00 0.02 0.04 4 8 0.00 0.00 0.01 0.01 -0.01 -0.07 0.00 0.00 -0.02 5 6 -0.01 0.00 -0.01 0.06 0.02 0.02 0.01 0.01 0.01 6 8 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.00 0.00 -0.01 7 6 0.00 -0.01 0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 -0.02 -0.04 0.04 0.00 -0.01 0.01 10 8 -0.01 0.00 0.01 0.05 -0.01 -0.03 0.01 0.00 -0.01 11 6 -0.01 0.00 0.00 0.05 0.01 -0.01 0.01 0.00 -0.01 12 6 -0.01 0.00 0.00 0.05 0.01 -0.01 0.02 0.00 -0.01 13 6 0.02 0.00 -0.01 -0.10 -0.01 0.03 -0.03 0.01 0.01 14 6 0.01 -0.01 0.00 -0.05 0.05 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 17 1 0.05 0.01 0.06 -0.29 -0.03 -0.35 -0.09 -0.02 -0.09 18 1 -0.04 -0.03 -0.05 0.19 0.16 0.25 0.03 0.03 0.05 19 1 -0.04 -0.04 -0.02 0.20 0.19 0.07 0.04 0.03 0.01 20 1 0.02 -0.03 0.01 -0.08 0.13 -0.04 -0.01 0.02 0.00 21 1 0.00 0.02 0.01 -0.03 -0.08 -0.04 0.00 -0.01 0.00 22 1 0.02 0.00 -0.01 -0.09 0.00 0.04 -0.02 0.00 0.00 23 1 0.00 0.03 0.01 0.01 -0.16 -0.04 0.01 -0.06 -0.01 24 1 0.02 0.01 0.00 -0.09 -0.08 0.02 -0.03 -0.02 0.01 25 1 0.01 -0.02 -0.01 -0.06 0.11 0.06 -0.01 0.02 0.02 26 1 0.02 -0.01 0.02 -0.08 0.01 -0.12 -0.03 0.02 -0.04 27 1 0.00 0.01 -0.03 0.01 -0.02 0.16 0.00 -0.01 0.05 28 1 0.01 0.01 -0.01 -0.09 -0.06 0.07 -0.01 -0.02 0.04 29 1 0.01 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 0.00 0.08 0.07 -0.01 0.01 0.01 0.00 31 1 0.00 -0.01 0.00 -0.01 0.07 -0.02 0.00 0.01 0.00 32 1 0.01 0.00 0.02 -0.04 0.00 -0.09 -0.01 0.00 -0.01 33 1 0.00 -0.01 0.01 -0.02 0.05 -0.08 0.00 0.00 -0.02 34 1 0.01 0.00 -0.02 -0.03 0.02 0.10 0.00 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 36 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 38 6 0.01 0.01 0.00 -0.05 -0.07 0.01 -0.01 -0.02 0.01 39 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 40 1 -0.14 -0.01 0.13 0.04 0.01 -0.05 -0.13 -0.03 0.12 41 1 -0.12 -0.01 0.09 0.00 0.00 0.01 -0.09 0.01 0.06 42 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 43 6 -0.02 0.01 0.02 0.01 0.00 0.00 -0.03 0.01 0.03 44 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.04 -0.03 0.01 45 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 46 1 -0.23 0.06 0.17 0.05 -0.01 -0.04 -0.33 0.08 0.25 47 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.02 48 1 -0.15 -0.15 0.04 0.08 0.04 0.02 -0.28 -0.30 0.10 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 50 1 0.09 0.11 -0.02 -0.05 -0.05 0.01 0.21 0.23 -0.06 51 1 0.18 -0.05 -0.13 -0.08 0.02 0.05 0.37 -0.08 -0.28 52 1 0.00 0.05 0.02 0.00 -0.01 0.00 0.01 0.04 0.01 53 6 0.02 0.01 -0.02 -0.01 0.00 0.01 0.03 0.01 -0.04 54 6 -0.03 0.00 0.04 -0.02 0.00 0.02 0.02 0.01 -0.01 55 6 -0.02 -0.02 0.00 -0.02 -0.02 0.01 0.03 0.03 -0.01 56 6 0.02 0.03 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 57 1 -0.29 0.01 0.38 -0.13 0.00 0.16 0.07 0.01 -0.09 58 6 0.02 -0.01 -0.03 0.02 0.00 -0.02 -0.02 -0.01 0.02 59 1 -0.32 -0.28 0.03 -0.19 -0.16 0.02 0.19 0.16 -0.02 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.26 0.25 -0.02 0.18 0.16 -0.02 -0.20 -0.18 0.04 62 1 0.24 -0.01 -0.31 0.16 0.00 -0.19 -0.17 -0.01 0.20 63 1 0.01 0.04 0.03 0.00 0.00 -0.01 0.00 0.02 0.03 109 110 111 A A A Frequencies -- 1227.9639 1242.6270 1250.4836 Red. masses -- 2.6827 2.7661 1.7633 Frc consts -- 2.3833 2.5165 1.6246 IR Inten -- 10.7643 137.5517 153.1362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.05 0.00 2 8 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.05 0.04 0.01 3 6 0.01 0.00 0.00 0.01 0.00 -0.08 0.15 0.01 -0.05 4 8 0.00 0.00 0.00 -0.02 -0.05 0.02 -0.02 0.00 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 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 0.00 0.00 0.01 0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 0.01 11 6 0.00 0.01 0.00 0.00 -0.07 -0.03 -0.03 0.01 0.00 12 6 0.00 0.01 0.00 0.02 -0.13 -0.05 -0.04 0.01 0.01 13 6 0.01 -0.03 0.00 -0.06 0.32 0.10 0.11 -0.05 -0.02 14 6 0.00 0.00 0.00 0.03 0.02 0.00 0.07 0.04 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 17 1 -0.01 0.00 -0.01 -0.21 -0.03 -0.15 -0.50 -0.13 -0.32 18 1 0.00 0.01 0.01 0.13 0.06 0.12 0.41 0.23 0.40 19 1 0.02 0.00 0.00 -0.03 -0.02 -0.01 0.07 -0.05 -0.04 20 1 0.00 -0.01 0.00 0.02 -0.03 0.01 0.04 -0.10 0.00 21 1 0.00 0.00 0.00 0.05 0.04 -0.02 0.06 0.05 -0.01 22 1 0.00 0.00 0.00 -0.03 -0.04 0.01 -0.10 -0.06 0.01 23 1 0.00 0.02 0.00 0.11 -0.21 0.06 0.01 0.11 0.03 24 1 -0.01 0.02 0.01 0.07 -0.11 -0.07 0.03 0.11 0.00 25 1 -0.01 0.02 0.00 0.16 -0.29 0.02 0.01 -0.02 -0.01 26 1 -0.01 -0.02 0.00 0.05 0.33 0.02 0.02 -0.04 0.06 27 1 0.01 0.00 -0.01 -0.26 0.21 -0.02 0.04 -0.02 -0.12 28 1 -0.02 0.01 -0.05 0.26 -0.09 0.44 0.03 0.06 -0.15 29 1 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.06 -0.01 0.03 30 1 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.05 -0.02 0.03 31 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.02 0.00 32 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.07 -0.01 -0.02 33 1 0.00 0.00 0.00 -0.01 0.01 0.06 -0.02 0.03 0.11 34 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.05 0.06 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 36 6 0.00 0.10 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 37 6 -0.02 -0.12 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.02 39 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 1 -0.27 -0.12 0.16 -0.03 -0.02 0.09 -0.10 0.01 0.07 41 1 0.19 0.09 -0.09 0.05 -0.01 -0.02 -0.07 -0.01 0.04 42 6 -0.16 0.00 0.10 -0.01 0.00 0.01 0.02 -0.01 -0.01 43 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 45 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 46 1 0.37 -0.12 -0.29 0.04 -0.01 -0.03 -0.03 0.01 0.03 47 6 0.03 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 48 1 0.09 0.09 -0.03 0.05 0.03 0.01 0.04 0.03 0.01 49 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.13 0.07 -0.06 0.00 -0.01 0.00 -0.03 -0.03 0.01 51 1 -0.03 0.05 0.04 -0.06 0.01 0.04 -0.04 0.00 0.02 52 1 0.00 -0.10 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 53 6 0.17 0.07 -0.17 0.01 0.00 -0.01 0.00 0.00 -0.01 54 6 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.04 0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 56 6 -0.03 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.30 0.05 0.41 -0.02 0.00 0.05 0.00 0.00 0.00 58 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.11 -0.09 -0.01 -0.01 -0.01 0.00 0.03 0.02 0.00 60 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.19 -0.13 0.09 -0.01 0.00 0.00 -0.02 -0.02 0.00 62 1 -0.12 -0.06 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 63 1 0.03 0.08 0.07 0.00 0.01 0.01 0.00 0.01 0.01 112 113 114 A A A Frequencies -- 1251.9951 1259.9035 1277.2168 Red. masses -- 2.7598 1.5440 2.7281 Frc consts -- 2.5487 1.4441 2.6221 IR Inten -- 190.7613 41.6732 206.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 2 8 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.00 0.03 0.02 0.00 -0.02 0.03 0.05 -0.01 4 8 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 5 6 0.02 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.02 6 8 -0.05 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.04 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 8 8 -0.03 -0.05 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.06 9 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 10 8 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 11 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 12 6 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.03 -0.02 0.01 0.02 0.00 0.00 0.04 -0.01 0.05 14 6 0.28 0.19 -0.06 0.00 0.00 0.00 0.00 0.08 0.33 15 6 -0.05 -0.04 0.01 0.00 0.00 0.00 0.00 -0.03 -0.12 16 6 -0.11 -0.08 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.05 17 1 0.19 0.05 0.12 -0.07 -0.02 -0.05 0.07 0.03 0.02 18 1 -0.16 -0.09 -0.15 0.08 0.04 0.06 -0.16 -0.06 -0.05 19 1 -0.05 0.12 0.05 0.01 -0.02 -0.01 -0.18 0.15 0.08 20 1 -0.08 0.03 -0.08 0.01 -0.02 0.00 0.03 -0.21 0.00 21 1 0.00 -0.04 -0.03 0.01 0.01 0.00 0.07 0.05 0.00 22 1 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.02 23 1 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.05 0.01 0.04 24 1 -0.02 -0.01 0.01 0.02 0.02 0.00 -0.01 0.08 0.02 25 1 -0.02 0.04 0.01 0.01 -0.02 -0.01 0.00 -0.03 0.04 26 1 -0.02 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.03 -0.03 27 1 0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.02 0.03 -0.06 28 1 -0.04 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.05 29 1 -0.28 -0.07 0.11 0.00 0.00 0.00 0.03 -0.08 0.30 30 1 -0.18 -0.08 0.14 0.00 0.00 0.00 -0.13 0.17 0.22 31 1 -0.21 -0.06 0.00 0.00 0.00 0.00 0.37 0.16 -0.08 32 1 0.30 -0.04 -0.12 0.00 0.00 0.00 0.11 0.03 -0.32 33 1 -0.08 0.15 0.48 0.00 0.00 0.00 -0.03 -0.06 -0.27 34 1 0.19 0.27 -0.04 0.00 0.00 0.00 0.16 -0.04 -0.31 35 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.01 0.06 0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 0.00 -0.04 0.43 0.02 -0.38 0.01 0.00 0.00 41 1 0.04 0.00 -0.03 0.41 0.04 -0.26 0.00 0.00 0.00 42 6 -0.01 0.00 0.01 -0.09 0.03 0.07 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 -0.06 -0.07 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.08 -0.04 -0.07 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.05 0.03 -0.02 0.00 0.00 0.00 48 1 -0.03 -0.02 0.00 -0.19 -0.19 0.05 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 50 1 0.03 0.02 -0.01 0.20 0.17 -0.07 0.00 0.00 0.00 51 1 0.04 0.00 -0.02 0.26 -0.01 -0.18 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 0.03 -0.09 -0.05 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.04 0.02 0.08 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 57 1 0.00 0.00 -0.01 0.07 -0.02 -0.11 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.03 0.02 -0.02 0.00 0.00 0.00 59 1 -0.01 0.00 0.00 -0.12 -0.08 0.00 -0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 61 1 0.01 0.00 0.00 0.14 0.12 -0.04 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.06 0.01 -0.05 0.00 0.00 0.00 63 1 0.00 -0.01 -0.01 0.00 -0.05 -0.06 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1282.9841 1307.5469 1309.7064 Red. masses -- 2.3078 1.6629 2.9004 Frc consts -- 2.2382 1.6751 2.9313 IR Inten -- 70.8595 16.1993 143.0589 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 2 8 -0.02 -0.02 -0.03 -0.01 0.01 -0.03 0.00 0.00 0.00 3 6 0.06 0.16 0.01 -0.03 -0.02 -0.02 0.00 -0.02 -0.01 4 8 -0.03 -0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 5 6 0.02 0.01 0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 6 8 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.06 0.03 0.01 -0.07 -0.03 -0.01 0.02 0.01 8 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 9 6 -0.02 -0.05 0.02 0.00 0.06 -0.02 0.00 -0.02 0.00 10 8 0.00 -0.01 -0.02 0.02 -0.03 0.04 -0.01 0.01 -0.01 11 6 -0.03 0.01 -0.06 -0.02 0.01 -0.06 0.00 0.00 0.01 12 6 -0.03 0.00 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 13 6 0.10 -0.02 0.17 0.06 -0.03 0.16 -0.01 0.01 -0.03 14 6 -0.01 -0.03 -0.09 0.01 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.22 0.09 0.06 0.00 0.02 -0.04 -0.02 0.00 0.00 18 1 -0.45 -0.17 -0.15 0.13 0.04 0.04 0.05 0.01 0.01 19 1 0.08 -0.04 -0.03 0.12 0.22 0.06 -0.07 -0.03 0.00 20 1 0.20 -0.09 0.19 -0.29 0.25 -0.23 0.08 -0.06 0.07 21 1 0.30 0.17 -0.11 -0.41 -0.21 0.16 0.08 0.03 -0.04 22 1 -0.24 -0.13 0.05 0.39 0.17 -0.07 -0.08 -0.03 0.01 23 1 0.14 0.00 0.11 0.14 -0.01 0.11 -0.03 0.00 -0.02 24 1 -0.05 0.24 0.04 -0.06 0.18 0.03 0.02 -0.04 -0.01 25 1 0.00 -0.10 0.13 -0.02 -0.07 0.16 0.01 0.01 -0.03 26 1 -0.09 0.10 -0.09 -0.12 0.09 -0.13 0.03 -0.02 0.03 27 1 -0.07 0.10 -0.17 -0.07 0.11 -0.14 0.00 0.00 0.02 28 1 -0.01 0.03 -0.15 -0.06 0.01 -0.15 0.00 -0.01 0.03 29 1 0.00 0.02 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.04 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 31 1 -0.09 -0.04 0.02 0.00 -0.02 0.01 0.00 0.00 0.00 32 1 -0.05 -0.01 0.10 0.01 0.00 0.02 0.01 0.00 0.00 33 1 0.01 0.01 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 34 1 -0.06 0.00 0.09 0.00 0.00 -0.01 0.01 0.01 0.00 35 8 0.01 0.01 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 36 6 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.09 0.02 0.08 37 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.11 -0.10 0.03 38 6 -0.08 -0.10 0.04 0.03 0.01 -0.01 0.00 0.00 0.00 39 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 40 1 0.05 -0.02 0.00 0.08 -0.03 -0.05 0.36 -0.12 -0.32 41 1 -0.01 0.00 0.02 -0.06 0.02 0.04 -0.20 0.04 0.09 42 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.15 0.08 -0.06 43 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.01 -0.04 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 -0.04 0.01 0.03 46 1 0.00 0.00 0.00 -0.03 0.01 0.02 -0.10 0.03 0.08 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 48 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.14 0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 50 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.14 -0.09 0.06 51 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.15 -0.01 0.10 52 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.03 53 6 0.00 0.00 0.00 0.01 0.02 0.00 0.14 0.17 0.04 54 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.02 -0.09 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 56 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.08 -0.05 0.04 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 58 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.08 59 1 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.28 -0.28 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.04 61 1 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.08 0.02 62 1 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.29 -0.06 0.31 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.04 118 119 120 A A A Frequencies -- 1324.4742 1325.7464 1331.4150 Red. masses -- 1.6716 1.7126 1.9671 Frc consts -- 1.7277 1.7735 2.0544 IR Inten -- 14.3347 20.9208 37.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.03 -0.01 0.02 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 3 6 0.05 0.04 0.00 0.02 -0.02 -0.01 0.09 0.15 -0.01 4 8 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 5 6 0.06 -0.09 -0.03 0.08 -0.11 -0.03 -0.06 0.01 -0.01 6 8 -0.01 0.03 -0.01 -0.02 0.03 -0.01 0.00 0.01 -0.01 7 6 -0.03 0.01 0.03 -0.05 0.05 0.04 0.04 -0.07 -0.01 8 8 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.01 0.02 9 6 -0.01 0.00 -0.01 -0.01 -0.03 0.00 -0.02 0.05 -0.02 10 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.03 11 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.04 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 13 6 0.00 0.01 -0.04 0.00 0.01 -0.02 -0.01 0.05 -0.12 14 6 0.02 -0.04 -0.02 0.02 -0.04 -0.02 0.01 0.00 0.01 15 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 16 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.07 -0.04 -0.02 -0.06 -0.03 -0.01 -0.07 -0.04 -0.02 18 1 -0.18 -0.05 -0.02 0.05 0.02 0.02 -0.47 -0.13 -0.07 19 1 -0.12 0.52 0.25 -0.30 0.53 0.29 0.44 0.14 -0.04 20 1 0.00 0.18 0.11 0.15 0.11 0.26 -0.24 0.15 -0.24 21 1 -0.08 -0.02 0.06 0.02 0.01 0.01 -0.17 -0.04 0.09 22 1 0.11 0.09 -0.03 -0.01 0.05 -0.01 0.22 0.07 -0.04 23 1 -0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.09 0.01 -0.06 24 1 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.09 -0.08 -0.03 25 1 0.01 0.01 -0.04 0.01 -0.01 -0.01 0.03 0.04 -0.15 26 1 0.03 -0.02 0.04 0.01 0.00 0.02 0.12 -0.04 0.13 27 1 0.03 -0.05 0.02 -0.01 0.01 0.00 0.03 -0.08 0.07 28 1 0.04 0.01 0.03 0.00 0.00 0.01 0.09 0.01 0.12 29 1 0.03 0.01 -0.03 0.03 0.01 -0.03 0.00 0.00 0.02 30 1 0.00 -0.04 -0.03 0.00 -0.04 -0.04 -0.01 0.00 0.01 31 1 0.01 -0.04 0.02 0.00 -0.04 0.02 0.01 -0.01 0.00 32 1 0.00 -0.01 0.07 0.01 0.00 0.07 0.02 0.00 0.00 33 1 0.02 -0.03 0.05 0.02 -0.03 0.05 0.00 -0.01 0.00 34 1 -0.03 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.02 35 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 36 6 0.00 -0.09 -0.03 0.01 0.08 0.03 0.00 0.05 0.02 37 6 -0.03 0.08 0.05 0.03 -0.07 -0.05 0.01 -0.04 -0.03 38 6 -0.02 -0.01 -0.02 -0.01 0.03 -0.02 -0.03 -0.09 0.02 39 8 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 40 1 -0.29 0.09 0.25 0.26 -0.08 -0.22 0.15 -0.05 -0.13 41 1 0.38 -0.14 -0.26 -0.33 0.13 0.23 -0.18 0.07 0.13 42 6 0.02 0.06 0.01 -0.02 -0.06 -0.01 0.00 -0.02 -0.01 43 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 44 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 45 6 -0.02 -0.02 0.01 0.02 0.02 -0.01 0.01 0.01 0.00 46 1 0.04 -0.02 -0.03 -0.03 0.02 0.02 -0.01 0.01 0.01 47 6 0.02 -0.02 -0.02 -0.02 0.02 0.02 -0.01 0.01 0.01 48 1 -0.09 -0.11 0.02 0.09 0.11 -0.02 0.02 0.04 -0.02 49 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 50 1 0.06 0.07 -0.02 -0.05 -0.06 0.01 -0.03 -0.03 0.01 51 1 -0.11 0.01 0.08 0.11 -0.01 -0.07 0.03 0.00 -0.02 52 1 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 53 6 0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.01 0.00 0.00 54 6 0.02 0.00 -0.03 -0.02 0.00 0.03 -0.01 0.00 0.01 55 6 -0.02 -0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.00 56 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 58 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 0.00 59 1 -0.04 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 -0.01 61 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.02 -0.01 62 1 -0.03 -0.01 0.03 0.03 0.01 -0.04 0.00 0.00 0.00 63 1 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.02 0.02 121 122 123 A A A Frequencies -- 1346.8474 1354.2182 1364.7747 Red. masses -- 4.9494 1.4746 2.0415 Frc consts -- 5.2898 1.5933 2.2403 IR Inten -- 58.5322 32.0301 29.3568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.00 0.08 0.02 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 7 6 -0.01 0.02 -0.01 -0.08 0.10 -0.05 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.01 0.00 -0.02 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 14 6 0.00 0.01 0.00 -0.02 0.03 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 -0.11 -0.06 -0.03 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.16 -0.03 -0.02 -0.01 0.00 0.00 19 1 -0.06 -0.06 -0.01 -0.32 -0.35 -0.07 -0.02 0.00 0.00 20 1 0.02 -0.04 0.01 0.17 -0.28 0.09 -0.02 0.01 -0.02 21 1 -0.08 -0.07 0.02 -0.38 -0.33 0.06 0.01 0.01 0.00 22 1 0.09 0.05 -0.02 0.45 0.27 -0.10 -0.02 -0.01 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 25 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 26 1 0.01 -0.02 0.01 0.01 0.00 0.02 -0.01 0.01 -0.01 27 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 28 1 0.00 0.00 0.01 0.02 0.01 0.01 0.01 0.01 0.00 29 1 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 33 1 -0.01 0.01 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 34 1 0.01 0.01 0.00 -0.01 0.02 0.05 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.01 36 6 -0.10 -0.05 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 37 6 0.00 0.02 0.02 0.00 0.00 0.00 -0.05 0.01 0.04 38 6 -0.01 0.00 0.01 -0.06 0.00 0.04 0.00 0.00 -0.01 39 8 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 40 1 0.32 0.03 -0.29 -0.01 0.00 0.01 0.03 0.02 -0.03 41 1 -0.10 -0.04 0.01 0.01 0.00 0.00 0.28 -0.04 -0.18 42 6 0.09 0.23 0.03 -0.01 -0.01 0.00 0.01 -0.06 -0.03 43 6 0.13 -0.04 -0.10 -0.01 0.00 0.01 -0.08 0.01 0.05 44 6 -0.08 -0.08 0.02 0.01 0.01 0.00 0.06 0.05 -0.02 45 6 -0.12 -0.10 0.04 0.01 0.01 0.00 0.05 0.06 -0.01 46 1 -0.05 0.01 0.03 0.02 -0.01 -0.02 0.11 -0.04 -0.09 47 6 0.10 -0.06 -0.09 -0.01 0.00 0.01 -0.07 0.02 0.05 48 1 -0.17 -0.18 0.04 0.00 0.00 0.00 -0.11 -0.14 0.03 49 6 -0.01 0.12 0.05 0.00 -0.01 0.00 0.01 -0.09 -0.04 50 1 0.06 0.09 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 51 1 -0.28 0.02 0.19 0.01 0.00 -0.01 0.06 -0.01 -0.04 52 1 0.02 -0.17 -0.08 0.00 0.02 0.01 -0.02 0.15 0.06 53 6 -0.01 -0.13 -0.13 0.00 0.01 0.01 0.03 0.03 -0.01 54 6 -0.10 0.00 0.13 0.00 0.00 0.00 -0.07 -0.01 0.07 55 6 0.12 0.11 -0.02 -0.01 -0.01 0.00 0.09 0.07 -0.02 56 6 0.12 0.12 -0.01 0.00 -0.01 0.00 0.03 0.03 0.00 57 1 0.08 0.00 -0.12 0.00 0.00 0.00 0.27 -0.01 -0.38 58 6 -0.10 0.00 0.14 0.01 0.00 -0.01 -0.04 -0.02 0.03 59 1 -0.10 -0.11 0.01 0.00 0.00 0.00 -0.41 -0.38 0.02 60 6 -0.02 -0.12 -0.12 0.00 0.00 0.00 -0.01 -0.08 -0.08 61 1 -0.15 -0.14 0.03 0.01 0.01 0.00 0.11 0.11 -0.01 62 1 0.11 0.01 -0.16 0.00 0.00 0.01 -0.15 -0.02 0.17 63 1 0.03 0.16 0.17 0.00 0.00 -0.01 0.03 0.21 0.22 124 125 126 A A A Frequencies -- 1377.1137 1382.2934 1390.4903 Red. masses -- 1.5551 1.3669 1.3582 Frc consts -- 1.7376 1.5388 1.5472 IR Inten -- 42.4228 3.6092 12.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.10 -0.05 0.03 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.03 -0.02 -0.01 0.01 0.00 0.01 0.22 0.12 0.07 18 1 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.19 0.04 0.04 19 1 -0.05 -0.02 0.00 -0.04 -0.02 0.00 0.57 0.15 0.00 20 1 -0.02 0.01 -0.02 -0.03 0.00 -0.03 0.47 -0.14 0.43 21 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.15 -0.12 0.03 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.10 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 24 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 25 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 26 1 -0.01 0.03 -0.01 0.01 -0.01 0.01 0.03 -0.01 0.02 27 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 28 1 0.02 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.04 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.00 32 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 -0.01 33 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.03 -0.01 35 8 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 36 6 0.06 0.01 -0.04 -0.02 0.00 0.02 0.00 0.00 0.00 37 6 0.01 -0.01 -0.02 -0.06 0.03 0.06 0.00 0.01 0.00 38 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.04 0.01 0.01 39 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.26 -0.02 0.23 0.15 0.04 -0.14 -0.03 0.01 0.03 41 1 -0.09 0.01 0.09 0.41 -0.05 -0.28 0.04 -0.01 -0.03 42 6 -0.06 -0.03 0.03 0.02 -0.07 -0.04 0.00 -0.01 0.00 43 6 0.06 0.00 -0.04 0.03 0.00 -0.02 0.00 0.00 0.00 44 6 -0.07 -0.06 0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 45 6 -0.02 -0.04 0.00 0.03 0.04 0.00 0.00 0.00 0.00 46 1 -0.23 0.07 0.18 -0.33 0.08 0.25 -0.03 0.01 0.02 47 6 0.04 0.01 -0.03 -0.04 0.01 0.03 0.00 0.00 0.00 48 1 0.31 0.35 -0.08 0.25 0.27 -0.07 0.03 0.03 -0.01 49 6 -0.01 0.09 0.04 0.00 0.03 0.01 0.00 0.01 0.00 50 1 -0.05 -0.06 0.01 -0.22 -0.22 0.07 -0.02 -0.02 0.00 51 1 0.11 -0.01 -0.07 0.22 -0.05 -0.17 0.02 0.00 -0.01 52 1 0.03 -0.21 -0.09 0.03 -0.22 -0.10 0.00 -0.02 -0.01 53 6 0.00 0.05 0.05 0.03 -0.01 -0.05 0.00 0.00 0.00 54 6 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 55 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 -0.03 0.00 0.02 0.03 0.01 0.00 0.00 0.00 57 1 0.21 0.00 -0.29 -0.12 0.00 0.16 0.02 0.00 -0.03 58 6 0.02 0.00 -0.03 -0.03 -0.01 0.03 0.00 0.00 0.00 59 1 -0.23 -0.21 0.02 0.04 0.04 -0.01 -0.02 -0.02 0.00 60 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.20 0.18 -0.03 -0.15 -0.13 0.03 0.01 0.01 0.00 62 1 -0.16 0.00 0.21 0.07 -0.01 -0.11 -0.01 0.00 0.02 63 1 0.02 0.15 0.15 -0.01 -0.08 -0.08 0.00 0.01 0.01 127 128 129 A A A Frequencies -- 1395.9972 1402.5886 1413.4600 Red. masses -- 1.6320 1.4780 1.3345 Frc consts -- 1.8739 1.7131 1.5709 IR Inten -- 4.1670 65.6129 51.0252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 2 8 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.08 0.03 0.02 0.03 0.01 0.00 0.01 0.01 4 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.01 -0.01 0.03 0.03 0.00 -0.01 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 7 6 0.02 0.03 0.03 -0.01 -0.05 -0.02 -0.01 0.02 0.00 8 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 0.00 10 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.00 0.01 0.00 0.04 -0.10 -0.01 12 6 -0.01 0.01 -0.04 0.00 0.00 -0.01 0.02 -0.02 0.02 13 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 14 6 -0.02 -0.01 0.00 0.03 0.01 -0.07 -0.02 -0.02 -0.02 15 6 0.02 0.01 -0.01 -0.07 -0.03 0.04 0.08 0.04 -0.01 16 6 0.01 0.00 -0.02 -0.03 0.01 0.14 0.00 0.01 0.07 17 1 0.55 0.30 0.17 0.08 0.05 0.02 0.03 0.01 0.02 18 1 0.44 0.08 0.09 0.05 0.01 0.01 0.01 0.01 0.01 19 1 -0.23 -0.05 0.01 -0.18 -0.10 -0.02 0.04 0.03 0.02 20 1 -0.21 -0.08 -0.24 0.04 0.24 0.13 0.03 -0.06 0.02 21 1 -0.04 -0.01 0.04 -0.01 0.02 0.02 -0.04 -0.04 0.01 22 1 0.08 0.04 -0.03 0.00 0.04 0.01 -0.02 -0.02 0.00 23 1 -0.03 -0.07 -0.03 0.00 -0.03 0.00 0.00 0.37 -0.05 24 1 -0.03 -0.06 -0.01 0.00 -0.02 -0.01 -0.06 0.27 0.17 25 1 0.04 -0.02 -0.01 0.02 -0.02 0.00 -0.27 0.27 0.04 26 1 0.13 -0.05 0.09 0.04 -0.01 0.03 -0.05 0.06 -0.03 27 1 -0.01 -0.07 0.16 0.00 -0.02 0.04 -0.03 0.07 -0.04 28 1 -0.01 -0.02 0.15 0.01 0.00 0.04 -0.01 -0.02 -0.06 29 1 -0.07 0.01 0.03 0.24 0.00 -0.17 -0.37 0.02 0.04 30 1 -0.04 -0.05 0.03 0.18 0.13 -0.19 -0.20 -0.29 0.13 31 1 -0.06 -0.05 -0.01 0.20 0.15 0.04 -0.25 -0.15 -0.03 32 1 -0.04 -0.02 0.07 0.13 0.12 -0.39 0.00 0.08 -0.24 33 1 0.02 0.02 0.07 -0.11 -0.11 -0.41 -0.04 -0.06 -0.21 34 1 -0.05 0.00 0.06 0.27 -0.09 -0.35 0.10 -0.13 -0.20 35 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.04 -0.05 -0.05 -0.02 -0.03 -0.03 0.01 -0.01 -0.02 39 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 41 1 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.01 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1413.6597 1423.7109 1424.6772 Red. masses -- 1.3266 1.6578 1.6775 Frc consts -- 1.5620 1.9799 2.0060 IR Inten -- 65.6109 108.8170 33.4407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.01 0.00 0.01 0.02 0.03 0.01 0.00 -0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.01 0.01 0.00 -0.03 -0.01 0.02 0.02 -0.03 -0.02 6 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 7 6 0.01 0.00 0.01 0.02 0.06 0.00 -0.01 0.06 0.05 8 8 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 -0.03 -0.06 0.00 0.07 0.07 -0.02 10 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 0.00 11 6 0.04 -0.11 -0.01 0.00 0.02 0.02 0.00 0.02 0.02 12 6 0.02 -0.02 0.02 0.06 -0.04 0.12 0.03 -0.02 0.05 13 6 -0.03 0.04 -0.02 -0.03 0.02 -0.05 -0.02 0.01 -0.02 14 6 0.02 0.01 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.02 15 6 -0.08 -0.04 0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 16 6 0.00 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.01 0.03 17 1 0.05 0.02 0.04 0.05 0.04 -0.01 0.09 0.04 0.06 18 1 0.05 0.02 0.02 0.00 -0.01 -0.02 0.08 0.02 0.02 19 1 -0.04 -0.02 -0.01 0.03 0.00 0.01 0.11 0.17 0.05 20 1 -0.05 0.00 -0.05 -0.03 -0.19 -0.13 -0.18 -0.31 -0.23 21 1 0.00 0.01 0.01 0.14 0.10 0.00 -0.31 -0.28 -0.02 22 1 -0.02 -0.02 0.00 0.23 0.21 -0.07 -0.32 -0.43 0.08 23 1 0.00 0.41 -0.06 -0.08 -0.17 -0.06 -0.07 -0.13 -0.05 24 1 -0.07 0.30 0.19 0.03 -0.09 -0.04 0.01 -0.04 -0.01 25 1 -0.30 0.30 0.04 0.12 -0.07 -0.13 0.09 -0.05 -0.11 26 1 -0.04 0.06 -0.03 -0.41 0.09 -0.30 -0.18 0.03 -0.13 27 1 -0.04 0.07 -0.03 0.00 0.25 -0.43 0.00 0.10 -0.18 28 1 -0.02 -0.02 -0.06 -0.09 -0.02 -0.36 -0.04 -0.01 -0.15 29 1 0.35 -0.02 -0.04 0.05 0.00 -0.03 0.07 0.00 0.01 30 1 0.20 0.27 -0.13 0.04 0.03 -0.04 0.06 0.03 -0.07 31 1 0.25 0.14 0.03 0.04 0.02 0.01 0.07 -0.03 0.03 32 1 0.01 -0.06 0.19 0.01 0.00 -0.01 0.01 0.04 -0.10 33 1 0.03 0.05 0.17 -0.01 0.00 -0.02 -0.01 -0.06 -0.07 34 1 -0.08 0.11 0.16 0.02 0.01 -0.01 0.03 -0.07 -0.09 35 8 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 -0.01 0.00 0.01 0.04 -0.03 -0.11 -0.04 0.04 0.14 39 8 0.00 0.00 0.00 -0.02 0.02 0.00 0.02 -0.02 0.00 40 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.03 41 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.05 -0.01 -0.03 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 -0.01 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -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 0.00 0.01 0.00 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 133 134 135 A A A Frequencies -- 1425.8941 1430.6712 1471.5446 Red. masses -- 1.6876 2.2298 1.0510 Frc consts -- 2.0215 2.6890 1.3409 IR Inten -- 15.9634 94.6233 3.0276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 0.03 -0.01 0.04 -0.06 -0.02 0.00 0.00 0.00 4 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.05 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 7 6 -0.04 -0.15 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.06 0.02 -0.09 -0.11 0.01 0.00 0.00 0.00 10 8 0.00 -0.02 0.00 -0.03 0.03 0.01 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 0.07 0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.02 0.05 0.01 0.00 0.00 -0.02 0.00 0.01 15 6 0.03 0.00 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 16 6 0.01 -0.01 -0.04 0.00 0.00 0.02 -0.01 -0.04 -0.01 17 1 0.11 0.05 0.05 0.04 0.00 0.08 0.00 0.00 0.00 18 1 0.08 0.02 0.02 0.17 0.06 0.05 0.00 0.00 0.00 19 1 -0.20 -0.15 -0.05 0.19 0.09 -0.02 0.00 -0.01 0.00 20 1 0.19 0.55 0.39 -0.09 0.18 -0.11 0.01 0.00 0.01 21 1 -0.10 -0.01 0.05 0.41 0.35 0.01 0.00 0.00 0.00 22 1 -0.14 -0.04 0.06 0.42 0.48 -0.12 0.00 0.00 0.00 23 1 -0.07 -0.08 -0.06 0.00 0.03 -0.01 0.00 0.00 0.00 24 1 0.00 -0.02 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 25 1 0.06 -0.02 -0.10 -0.01 0.01 0.03 0.00 0.00 0.00 26 1 -0.23 0.06 -0.17 -0.04 0.01 -0.03 0.00 0.01 0.00 27 1 0.00 0.14 -0.24 0.00 0.02 -0.04 0.00 0.00 0.00 28 1 -0.05 -0.02 -0.20 -0.01 -0.01 -0.03 0.01 0.00 0.00 29 1 -0.12 0.00 0.03 -0.03 0.00 0.01 -0.26 0.01 0.12 30 1 -0.10 -0.06 0.11 -0.02 -0.03 0.00 0.13 -0.24 -0.38 31 1 -0.11 -0.01 -0.04 -0.01 -0.03 0.00 0.33 -0.31 0.13 32 1 -0.02 -0.04 0.10 0.01 0.03 -0.09 0.10 -0.09 0.28 33 1 0.02 0.04 0.10 -0.01 -0.04 -0.06 -0.17 0.24 -0.24 34 1 -0.06 0.05 0.09 0.03 -0.05 -0.07 0.28 0.39 -0.01 35 8 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 38 6 -0.05 -0.01 0.04 -0.07 0.06 0.21 0.00 0.00 0.00 39 8 0.01 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.01 -0.04 0.01 0.04 0.00 0.00 0.01 41 1 0.01 0.00 0.00 0.06 -0.01 -0.04 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.02 -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 -0.02 0.00 0.00 -0.01 0.00 51 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 0.00 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 0.01 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 0.01 0.01 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1475.6207 1476.7391 1478.6753 Red. masses -- 1.0481 1.0546 1.0548 Frc consts -- 1.3446 1.3550 1.3589 IR Inten -- 0.5593 5.0890 3.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.03 12 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 14 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 17 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.03 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.03 19 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 -0.04 -0.04 -0.05 0.00 0.00 0.00 21 1 0.00 -0.02 -0.04 0.00 -0.01 -0.02 -0.01 0.03 0.08 22 1 0.02 -0.04 0.00 0.01 -0.03 0.00 -0.05 0.08 -0.01 23 1 -0.09 0.23 -0.13 0.00 -0.01 0.00 -0.25 -0.16 -0.22 24 1 -0.41 -0.27 0.09 0.01 0.01 0.00 -0.07 0.20 0.13 25 1 0.07 -0.20 0.36 0.00 0.01 -0.02 0.14 -0.01 -0.32 26 1 -0.14 0.29 -0.08 0.01 0.00 0.01 0.17 0.51 0.17 27 1 0.22 -0.30 0.02 -0.01 0.01 0.01 -0.23 0.07 0.38 28 1 0.44 0.21 -0.12 -0.01 -0.01 0.00 0.03 0.05 -0.36 29 1 0.01 0.00 -0.01 -0.03 0.05 -0.39 0.00 0.00 0.01 30 1 -0.01 0.00 0.01 -0.14 -0.14 0.14 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 -0.07 0.38 -0.08 0.00 0.00 0.00 32 1 0.02 0.00 0.00 0.53 -0.05 0.16 -0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.05 -0.31 -0.22 0.00 0.01 0.00 34 1 0.00 0.01 0.01 0.05 0.35 0.19 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 51 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.02 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.01 0.01 0.00 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 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 62 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 63 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 139 140 141 A A A Frequencies -- 1486.8168 1488.7968 1490.0448 Red. masses -- 1.0905 2.0258 1.1577 Frc consts -- 1.4204 2.6456 1.5144 IR Inten -- 10.7230 17.8931 4.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 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 0.05 -0.05 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 10 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.04 15 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 17 1 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 1 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.01 19 1 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.02 0.01 20 1 -0.02 -0.05 -0.04 0.00 0.02 0.01 0.00 0.02 0.01 21 1 -0.16 0.15 0.64 0.03 -0.02 -0.10 0.01 -0.01 -0.05 22 1 -0.51 0.46 -0.05 0.08 -0.07 0.01 0.04 -0.04 0.01 23 1 0.02 0.00 0.01 0.00 -0.03 0.00 0.01 0.01 0.01 24 1 0.02 0.00 -0.01 0.04 0.03 0.00 -0.01 -0.02 0.00 25 1 -0.01 0.01 0.00 0.00 0.02 -0.04 0.00 -0.01 0.02 26 1 -0.05 -0.05 -0.04 0.01 0.01 0.01 0.01 0.00 0.01 27 1 0.08 -0.07 -0.07 -0.02 0.01 0.01 -0.02 0.02 0.01 28 1 0.07 0.03 0.06 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 29 1 0.04 -0.01 0.04 0.15 -0.03 0.21 0.28 -0.06 0.41 30 1 0.00 0.05 0.04 0.00 0.22 0.15 0.00 0.42 0.29 31 1 -0.04 -0.01 -0.01 -0.19 -0.10 -0.03 -0.37 -0.20 -0.05 32 1 0.04 -0.01 0.02 0.04 -0.02 0.07 0.16 -0.04 0.16 33 1 -0.01 0.00 -0.04 -0.05 0.05 -0.09 -0.10 0.05 -0.24 34 1 0.03 0.04 0.01 0.08 0.10 -0.01 0.19 0.26 -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 -0.05 -0.01 0.03 0.01 0.00 -0.01 37 6 0.00 0.00 0.00 0.05 0.01 -0.03 -0.01 0.00 0.01 38 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.00 0.10 0.04 0.00 -0.03 -0.01 43 6 0.00 0.00 0.00 -0.03 -0.06 0.00 0.01 0.02 0.00 44 6 0.00 0.00 0.00 0.06 0.00 -0.04 -0.02 0.00 0.01 45 6 0.01 0.00 0.00 0.09 0.05 -0.04 -0.03 -0.01 0.01 46 1 0.00 -0.01 0.00 0.01 -0.09 -0.04 0.00 0.03 0.01 47 6 0.00 0.00 0.00 -0.07 -0.04 0.03 0.02 0.01 -0.01 48 1 -0.01 -0.01 0.00 -0.10 -0.18 0.00 0.03 0.06 0.00 49 6 0.00 0.00 0.00 -0.02 0.06 0.03 0.01 -0.02 -0.01 50 1 -0.02 -0.02 0.00 -0.21 -0.28 0.04 0.06 0.08 -0.01 51 1 0.01 -0.01 -0.01 0.13 -0.10 -0.12 -0.04 0.03 0.04 52 1 0.00 -0.02 -0.01 0.03 -0.35 -0.15 -0.01 0.10 0.04 53 6 0.00 0.00 0.00 -0.02 -0.07 -0.06 0.00 0.02 0.02 54 6 0.00 0.00 0.00 0.04 0.05 0.01 -0.01 -0.01 0.00 55 6 0.00 0.00 0.00 -0.05 -0.01 0.05 0.01 0.00 -0.01 56 6 0.00 0.00 0.00 -0.07 -0.04 0.04 0.02 0.01 -0.01 57 1 0.00 0.00 0.00 0.00 0.06 0.07 0.00 -0.02 -0.02 58 6 0.00 0.00 0.00 0.06 0.04 -0.03 -0.02 -0.01 0.01 59 1 0.01 0.01 0.00 0.11 0.14 0.04 -0.03 -0.04 -0.01 60 6 0.00 0.00 0.00 0.00 -0.04 -0.06 0.00 0.01 0.02 61 1 0.01 0.01 0.00 0.20 0.22 0.01 -0.05 -0.06 0.00 62 1 0.00 0.00 0.01 -0.07 0.05 0.16 0.02 -0.01 -0.04 63 1 0.00 0.01 0.01 0.05 0.25 0.25 -0.01 -0.07 -0.07 142 143 144 A A A Frequencies -- 1497.1222 1498.1781 1498.7569 Red. masses -- 1.1033 2.1579 1.0581 Frc consts -- 1.4569 2.8537 1.4004 IR Inten -- 3.2092 32.9920 10.0347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.02 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 17 1 0.01 0.02 -0.01 0.00 0.04 -0.04 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.02 0.03 -0.02 -0.04 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.03 21 1 -0.03 0.00 0.07 0.01 -0.01 -0.03 0.00 0.00 0.01 22 1 -0.07 0.03 0.00 0.02 -0.02 0.00 -0.02 -0.01 0.00 23 1 0.30 0.16 0.28 0.06 -0.06 0.06 0.02 0.02 0.02 24 1 0.09 -0.34 -0.20 0.13 0.06 -0.04 0.00 -0.03 -0.02 25 1 -0.13 -0.02 0.42 -0.04 0.08 -0.08 -0.01 -0.01 0.04 26 1 0.14 0.24 0.14 -0.04 0.04 -0.03 0.01 0.01 0.01 27 1 -0.27 0.25 0.21 0.06 -0.07 0.00 -0.03 0.03 0.02 28 1 -0.22 -0.08 -0.28 0.09 0.04 0.00 -0.03 -0.01 -0.02 29 1 -0.01 0.00 0.02 0.00 0.00 0.04 0.07 0.03 -0.33 30 1 0.01 -0.01 -0.03 0.01 0.01 -0.01 -0.15 -0.06 0.19 31 1 0.02 -0.03 0.01 0.00 -0.04 0.01 -0.11 0.36 -0.08 32 1 0.04 0.01 -0.02 0.04 0.00 -0.02 -0.40 -0.06 0.19 33 1 0.03 -0.06 0.01 0.02 -0.05 0.00 -0.22 0.52 -0.05 34 1 -0.03 -0.01 0.02 -0.02 0.00 0.02 0.26 0.07 -0.23 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 0.02 -0.02 -0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.01 -0.16 -0.03 0.13 -0.01 0.00 0.01 41 1 0.00 0.00 0.00 -0.18 0.01 0.12 -0.01 0.00 0.01 42 6 0.00 0.01 0.00 -0.02 0.09 0.05 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.04 -0.05 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.08 0.03 -0.04 0.00 0.00 0.00 46 1 0.00 -0.01 -0.01 0.07 -0.09 -0.08 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.07 -0.03 0.03 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 -0.05 -0.14 -0.01 0.00 -0.01 0.00 49 6 0.00 0.00 0.00 -0.01 0.07 0.03 0.00 0.00 0.00 50 1 -0.01 -0.01 0.00 -0.14 -0.22 0.01 -0.01 -0.01 0.00 51 1 0.01 -0.01 -0.01 0.15 -0.10 -0.13 0.01 0.00 -0.01 52 1 0.00 -0.02 -0.01 0.04 -0.34 -0.15 0.00 -0.02 -0.01 53 6 0.00 0.00 0.00 0.00 0.08 0.09 0.00 0.00 0.01 54 6 0.00 0.00 0.00 -0.06 -0.06 0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.05 0.00 -0.06 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.08 0.03 -0.06 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.06 -0.07 -0.17 0.00 0.00 -0.01 58 6 0.00 0.00 0.00 -0.08 -0.05 0.04 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.09 -0.14 -0.06 -0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.01 0.07 0.07 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.18 -0.22 -0.04 -0.01 -0.01 0.00 62 1 0.00 0.00 0.00 0.12 -0.06 -0.23 0.01 0.00 -0.01 63 1 0.00 0.00 0.00 -0.05 -0.31 -0.32 0.00 -0.02 -0.02 145 146 147 A A A Frequencies -- 1501.1285 1518.8707 1537.5940 Red. masses -- 1.0757 1.0853 2.1678 Frc consts -- 1.4282 1.4751 3.0196 IR Inten -- 22.0105 7.0705 6.1353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.01 -0.08 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.02 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.12 -0.12 0.11 -0.43 0.54 0.00 -0.01 0.01 18 1 0.09 -0.07 -0.13 -0.22 0.31 0.54 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.26 -0.16 0.27 0.10 -0.06 0.10 0.00 0.00 0.00 24 1 0.45 0.11 -0.18 0.14 -0.01 -0.07 0.00 0.00 0.00 25 1 -0.17 0.23 -0.14 -0.05 0.05 -0.01 0.00 0.00 0.00 26 1 -0.12 0.29 -0.07 -0.04 0.05 -0.03 0.01 -0.01 0.00 27 1 0.18 -0.26 0.07 0.05 -0.06 0.00 -0.02 0.03 0.00 28 1 0.37 0.18 -0.12 0.08 0.03 -0.01 -0.04 -0.02 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.00 -0.01 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 -0.02 0.03 0.02 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.03 38 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 0.00 -0.03 0.01 0.00 -0.01 -0.07 -0.03 0.05 41 1 0.03 0.00 -0.02 -0.01 0.00 0.00 0.13 0.03 -0.08 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.08 -0.06 0.03 43 6 0.01 0.01 0.00 0.00 0.00 0.00 0.07 -0.04 -0.06 44 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.08 0.02 45 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.10 0.01 46 1 -0.01 0.02 0.01 0.01 0.00 -0.01 -0.31 0.05 0.22 47 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.09 -0.03 -0.07 48 1 0.01 0.02 0.01 -0.01 0.00 -0.02 -0.26 -0.19 0.10 49 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 0.02 50 1 0.02 0.04 0.00 0.00 0.00 0.00 -0.22 -0.17 0.08 51 1 -0.03 0.02 0.02 0.01 0.00 0.00 -0.31 0.06 0.22 52 1 -0.01 0.06 0.02 0.00 -0.01 0.00 -0.09 0.06 0.08 53 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.06 0.05 -0.03 54 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.07 55 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.06 -0.03 56 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 -0.07 -0.02 57 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.21 0.02 -0.25 58 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.09 59 1 0.02 0.02 0.00 0.00 0.00 0.00 0.19 0.14 -0.07 60 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 -0.02 61 1 0.03 0.03 0.00 0.00 0.00 0.00 0.20 0.16 -0.06 62 1 0.00 0.01 0.01 0.00 0.00 0.00 0.20 0.01 -0.25 63 1 0.01 0.03 0.03 0.00 0.00 0.00 0.05 -0.02 -0.09 148 149 150 A A A Frequencies -- 1547.9059 1629.4295 1648.7585 Red. masses -- 2.3406 4.1879 5.1532 Frc consts -- 3.3041 6.5511 8.2536 IR Inten -- 9.5884 304.0710 60.3291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 0.00 20 1 0.00 0.00 0.00 0.01 -0.01 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 0.01 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 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 28 1 0.03 0.02 -0.02 0.02 0.01 -0.01 0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 6 0.02 0.02 -0.01 0.23 -0.05 -0.16 0.10 -0.05 -0.08 37 6 0.04 0.01 -0.02 -0.20 0.04 0.17 -0.07 0.01 0.06 38 6 0.00 0.00 0.00 -0.02 0.01 0.03 -0.01 0.01 0.01 39 8 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 40 1 0.04 0.02 -0.04 0.32 0.06 -0.28 0.03 0.02 -0.03 41 1 0.05 0.02 -0.01 -0.39 0.00 0.23 -0.32 -0.01 0.19 42 6 -0.09 -0.04 0.05 -0.08 -0.09 0.02 -0.07 0.22 0.13 43 6 0.04 -0.04 -0.04 -0.07 0.03 0.06 0.11 -0.11 -0.12 44 6 0.02 0.07 0.01 0.04 0.09 0.00 -0.04 -0.16 -0.03 45 6 0.05 0.09 0.00 0.03 -0.06 -0.04 0.01 0.16 0.05 46 1 -0.23 0.02 0.16 0.11 -0.01 -0.07 -0.24 -0.04 0.14 47 6 0.08 -0.03 -0.06 0.05 -0.08 -0.06 -0.07 0.13 0.09 48 1 -0.24 -0.20 0.09 -0.22 -0.19 0.08 0.20 0.08 -0.11 49 6 -0.05 -0.03 0.02 -0.04 0.14 0.08 0.04 -0.26 -0.12 50 1 -0.20 -0.18 0.07 0.04 -0.07 -0.05 -0.16 0.00 0.11 51 1 -0.24 0.04 0.18 -0.11 -0.06 0.05 0.17 0.10 -0.08 52 1 -0.07 0.00 0.05 0.01 -0.25 -0.10 -0.04 0.36 0.16 53 6 -0.10 -0.05 0.06 0.05 0.06 0.01 0.03 0.09 0.07 54 6 0.03 -0.03 -0.08 0.05 -0.01 -0.07 0.03 -0.03 -0.08 55 6 0.04 0.07 0.03 -0.03 -0.05 -0.03 -0.04 -0.07 -0.03 56 6 0.08 0.09 0.01 -0.02 0.03 0.06 0.02 0.06 0.05 57 1 -0.23 -0.04 0.26 -0.08 -0.01 0.11 -0.10 -0.03 0.09 58 6 0.07 -0.02 -0.11 -0.03 0.04 0.09 -0.02 0.05 0.08 59 1 -0.27 -0.19 0.07 0.15 0.09 -0.04 0.13 0.07 -0.05 60 6 -0.07 -0.04 0.04 0.00 -0.08 -0.11 -0.01 -0.10 -0.11 61 1 -0.26 -0.22 0.06 0.00 0.05 0.06 -0.06 0.00 0.07 62 1 -0.24 -0.02 0.28 0.09 0.05 -0.06 0.09 0.06 -0.04 63 1 -0.08 -0.03 0.06 0.05 0.15 0.13 0.03 0.14 0.14 151 152 153 A A A Frequencies -- 1661.2827 1668.6235 1678.5362 Red. masses -- 5.3478 5.5135 5.8130 Frc consts -- 8.6958 9.0447 9.6497 IR Inten -- 124.0172 117.1310 1.4531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 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 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.15 0.06 0.11 0.00 0.02 0.00 -0.03 0.01 0.02 37 6 0.13 -0.06 -0.14 0.02 -0.01 -0.01 0.06 0.00 -0.04 38 6 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.32 -0.09 0.27 0.01 -0.01 -0.03 -0.04 0.00 0.05 41 1 0.27 0.03 -0.17 0.03 0.03 -0.01 0.08 0.00 -0.03 42 6 0.07 -0.07 -0.07 -0.15 -0.08 0.07 -0.03 -0.02 0.01 43 6 -0.03 0.04 0.04 0.24 0.03 -0.15 0.04 0.01 -0.03 44 6 0.00 0.04 0.02 0.24 0.17 -0.10 0.04 0.03 -0.02 45 6 -0.01 -0.05 -0.01 -0.22 -0.16 0.09 -0.04 -0.03 0.02 46 1 0.07 0.02 -0.04 -0.25 0.16 0.22 -0.05 0.03 0.04 47 6 0.02 -0.03 -0.02 -0.24 -0.04 0.14 -0.04 -0.01 0.02 48 1 0.01 0.06 0.02 -0.26 -0.36 0.04 -0.04 -0.06 0.01 49 6 -0.01 0.07 0.03 0.11 0.07 -0.05 0.02 0.01 -0.01 50 1 0.06 0.01 -0.03 0.17 0.28 -0.01 0.03 0.05 0.00 51 1 -0.05 -0.02 0.02 0.20 -0.16 -0.19 0.03 -0.03 -0.03 52 1 0.01 -0.08 -0.04 0.14 0.01 -0.09 0.02 0.00 -0.01 53 6 0.01 0.19 0.21 0.02 0.02 -0.01 -0.17 -0.08 0.13 54 6 0.02 -0.09 -0.13 -0.04 -0.01 0.03 0.21 0.05 -0.22 55 6 -0.09 -0.15 -0.07 -0.04 -0.03 0.02 0.24 0.17 -0.09 56 6 0.10 0.16 0.07 0.04 0.03 -0.01 -0.21 -0.15 0.09 57 1 -0.16 -0.10 0.09 0.03 -0.01 -0.05 -0.20 0.06 0.34 58 6 0.00 0.09 0.12 0.04 0.01 -0.03 -0.20 -0.06 0.19 59 1 0.17 0.09 -0.11 0.04 0.05 0.01 -0.27 -0.30 -0.05 60 6 -0.05 -0.20 -0.19 -0.02 -0.01 0.01 0.10 0.05 -0.07 61 1 -0.18 -0.09 0.12 -0.04 -0.05 -0.01 0.17 0.23 0.05 62 1 0.13 0.11 -0.04 -0.03 0.01 0.05 0.14 -0.07 -0.28 63 1 0.02 0.23 0.25 -0.02 -0.01 0.02 0.12 0.07 -0.07 154 155 156 A A A Frequencies -- 3025.0393 3055.4483 3061.2134 Red. masses -- 1.0831 1.0356 1.0362 Frc consts -- 5.8397 5.6962 5.7212 IR Inten -- 59.4524 17.8034 39.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 -0.02 0.01 -0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 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 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.69 0.19 -0.67 0.05 0.01 -0.04 0.02 0.00 -0.02 21 1 -0.04 0.04 -0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 22 1 0.01 0.01 0.14 0.00 0.00 0.03 0.00 0.00 0.04 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 -0.04 -0.01 -0.01 0.52 0.08 0.00 0.20 0.03 30 1 -0.02 0.01 -0.02 0.40 -0.22 0.30 0.15 -0.08 0.11 31 1 -0.01 0.01 0.06 0.08 -0.11 -0.52 0.03 -0.04 -0.20 32 1 0.00 0.00 0.00 0.00 -0.21 -0.05 0.01 0.56 0.12 33 1 0.00 0.00 0.00 0.15 0.06 -0.03 -0.39 -0.16 0.09 34 1 0.00 0.00 0.00 -0.16 0.11 -0.12 0.42 -0.28 0.32 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 3063.9301 3069.6953 3070.1576 Red. masses -- 1.0362 1.0368 1.0652 Frc consts -- 5.7315 5.7560 5.9156 IR Inten -- 18.6758 12.4070 83.8901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.02 0.02 -0.01 0.04 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.01 -0.04 0.02 0.00 0.03 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.10 -0.03 0.10 21 1 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.24 0.25 -0.15 22 1 0.00 0.00 0.02 0.01 0.02 0.11 0.09 0.13 0.89 23 1 -0.40 0.00 0.43 0.15 0.00 -0.16 -0.01 0.00 0.01 24 1 -0.18 0.13 -0.38 0.07 -0.05 0.14 -0.01 0.01 -0.01 25 1 0.44 0.35 0.14 -0.16 -0.13 -0.05 0.01 0.01 0.00 26 1 0.14 0.01 -0.15 0.37 0.02 -0.41 -0.05 0.00 0.05 27 1 -0.15 -0.13 -0.05 -0.39 -0.33 -0.14 0.05 0.04 0.02 28 1 -0.07 0.17 0.03 -0.20 0.48 0.09 0.03 -0.06 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3082.6808 3137.0896 3140.7400 Red. masses -- 1.0636 1.1030 1.1034 Frc consts -- 5.9549 6.3958 6.4125 IR Inten -- 45.9425 2.4212 42.9215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 -0.03 -0.08 16 6 0.00 0.00 0.00 0.03 -0.07 0.01 0.01 -0.01 0.00 17 1 0.19 -0.29 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.78 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.45 -0.06 -0.01 0.42 0.04 30 1 0.00 0.00 0.00 0.26 -0.13 0.19 0.28 -0.16 0.19 31 1 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.13 0.15 0.78 32 1 0.00 0.00 0.00 0.02 0.57 0.13 0.00 0.11 0.03 33 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 34 1 0.00 0.00 0.00 -0.40 0.25 -0.31 -0.08 0.05 -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 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 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 -- 3143.5677 3144.0459 3145.2363 Red. masses -- 1.1029 1.1034 1.1013 Frc consts -- 6.4212 6.4261 6.4186 IR Inten -- 57.8064 15.0580 29.0030 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 0.01 -0.01 0.01 0.05 -0.05 0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 0.03 -0.03 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -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 0.04 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 20 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.02 0.01 -0.08 0.09 -0.05 -0.57 0.63 -0.35 22 1 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.03 -0.06 -0.36 23 1 0.01 0.00 -0.01 -0.46 0.01 0.50 0.06 0.00 -0.07 24 1 0.00 0.00 0.00 0.04 -0.01 0.04 -0.01 0.00 -0.01 25 1 0.01 0.00 0.00 -0.49 -0.40 -0.17 0.07 0.05 0.02 26 1 0.00 0.00 0.00 0.13 0.01 -0.14 -0.02 0.00 0.02 27 1 0.00 0.00 0.00 0.16 0.14 0.06 -0.03 -0.02 -0.01 28 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.53 0.08 0.00 0.01 0.00 0.00 0.01 0.00 30 1 -0.46 0.24 -0.33 -0.01 0.00 0.00 -0.02 0.01 -0.01 31 1 0.02 -0.03 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.01 0.39 0.09 0.00 0.01 0.00 0.00 0.01 0.00 33 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.27 0.18 -0.21 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 3154.2773 3154.5468 3156.7497 Red. masses -- 1.0858 1.1019 1.1035 Frc consts -- 6.3650 6.4606 6.4791 IR Inten -- 14.4307 31.1881 38.1129 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 -0.07 0.00 -0.01 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 0.00 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 -0.02 -0.01 0.01 0.01 0.00 0.00 12 6 -0.01 -0.01 0.00 -0.07 -0.05 0.01 0.04 -0.07 -0.05 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 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 19 1 0.15 -0.37 0.89 -0.03 0.08 -0.18 0.00 0.00 0.00 20 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.03 0.00 -0.03 0.15 0.00 -0.16 -0.02 0.00 0.03 24 1 0.00 0.00 -0.01 -0.03 0.02 -0.05 -0.01 0.01 -0.03 25 1 0.03 0.02 0.01 0.14 0.11 0.05 -0.04 -0.03 -0.01 26 1 0.07 0.00 -0.08 0.34 0.01 -0.39 -0.37 -0.04 0.41 27 1 0.11 0.09 0.04 0.55 0.47 0.20 0.16 0.11 0.04 28 1 -0.02 0.03 0.01 -0.09 0.18 0.03 -0.30 0.73 0.12 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 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 0.01 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 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 0.00 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 -- 3162.6559 3166.5397 3172.9513 Red. masses -- 1.1039 1.1026 1.1029 Frc consts -- 6.5054 6.5140 6.5418 IR Inten -- 18.3785 14.9249 8.6348 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 -0.04 0.00 -0.08 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 -0.08 -0.04 0.00 17 1 -0.43 0.60 0.51 0.08 -0.12 -0.10 0.00 0.00 0.00 18 1 -0.04 0.33 -0.19 0.01 -0.08 0.04 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.04 0.00 0.04 -0.20 0.00 0.19 0.00 0.00 0.00 24 1 0.07 -0.05 0.14 0.36 -0.28 0.73 0.00 0.00 0.00 25 1 0.06 0.05 0.02 0.28 0.23 0.08 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 0.02 0.01 0.01 0.03 0.02 0.01 0.00 0.00 0.00 28 1 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.07 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.33 -0.19 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.16 0.17 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3178.4538 3192.2972 3195.6947 Red. masses -- 1.0898 1.0859 1.0876 Frc consts -- 6.4868 6.5200 6.5444 IR Inten -- 11.9290 1.3073 4.3127 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 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.02 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.22 0.94 0.20 0.01 0.06 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.66 0.09 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 48 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.06 -0.08 -0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.30 -0.27 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.28 0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.13 0.18 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 57 1 0.00 0.00 0.00 -0.08 -0.14 -0.06 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.02 0.04 0.02 0.00 0.00 0.00 59 1 0.03 -0.04 -0.09 -0.08 0.12 0.29 0.00 0.00 0.00 60 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.13 0.18 0.39 0.00 0.00 0.00 62 1 0.02 0.03 0.01 -0.27 -0.44 -0.21 0.00 0.00 0.00 63 1 -0.01 0.00 0.00 0.45 0.23 -0.30 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3199.5585 3200.8936 3207.6125 Red. masses -- 1.0886 1.0893 1.0925 Frc consts -- 6.5660 6.5758 6.6229 IR Inten -- 3.0946 0.9665 21.4971 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.01 41 1 0.01 0.06 0.01 0.00 -0.01 0.00 0.01 0.05 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.18 0.53 0.08 0.00 0.01 0.00 47 6 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.14 0.17 0.15 0.01 -0.01 -0.01 49 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 -0.18 -0.54 -0.07 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.43 0.16 -0.23 0.01 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.01 55 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.05 56 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.01 -0.03 57 1 0.14 0.25 0.11 0.00 0.00 0.00 -0.20 -0.35 -0.15 58 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 59 1 -0.13 0.21 0.47 0.00 0.00 -0.01 -0.15 0.22 0.52 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.02 -0.02 61 1 0.17 -0.24 -0.52 0.00 0.00 0.01 -0.10 0.15 0.31 62 1 -0.23 -0.37 -0.18 0.00 0.00 0.00 0.09 0.13 0.06 63 1 -0.15 -0.07 0.10 0.00 0.00 0.00 -0.43 -0.22 0.28 178 179 180 A A A Frequencies -- 3209.7936 3215.0174 3217.7267 Red. masses -- 1.0919 1.0954 1.0956 Frc consts -- 6.6283 6.6708 6.6834 IR Inten -- 28.8684 32.7603 2.1569 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 -0.01 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.08 0.03 -0.01 -0.02 -0.01 -0.03 -0.12 -0.04 41 1 0.00 0.01 0.00 0.01 0.03 0.01 0.00 -0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 44 6 -0.02 0.03 0.03 0.00 0.00 0.00 0.03 -0.04 -0.04 45 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.03 -0.03 46 1 0.09 0.26 0.04 0.00 0.01 0.00 0.07 0.21 0.03 47 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 48 1 0.28 -0.35 -0.30 -0.01 0.01 0.01 -0.36 0.44 0.39 49 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.00 50 1 -0.21 0.25 0.23 -0.01 0.01 0.01 -0.27 0.33 0.30 51 1 0.14 0.42 0.06 0.01 0.02 0.00 0.13 0.37 0.05 52 1 0.43 0.15 -0.22 0.00 0.00 0.00 -0.10 -0.04 0.05 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 -0.03 -0.04 -0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.29 0.49 0.21 0.00 0.00 0.00 58 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 59 1 0.00 -0.01 -0.01 -0.11 0.17 0.39 0.00 -0.01 -0.02 60 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 61 1 0.00 -0.01 -0.01 -0.06 0.08 0.17 -0.01 0.01 0.02 62 1 0.00 -0.01 0.00 0.27 0.43 0.20 -0.01 -0.02 -0.01 63 1 0.01 0.01 -0.01 0.23 0.11 -0.15 -0.02 -0.01 0.02 181 182 183 A A A Frequencies -- 3221.6664 3223.7955 3249.7642 Red. masses -- 1.0987 1.0996 1.0873 Frc consts -- 6.7189 6.7331 6.7654 IR Inten -- 19.2924 42.5080 43.6543 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 0.01 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.08 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.02 -0.01 -0.02 -0.06 -0.02 0.26 0.89 0.31 41 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.01 0.06 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 45 6 0.00 0.00 0.00 -0.03 0.03 0.03 0.00 0.00 0.00 46 1 0.00 -0.01 0.00 -0.07 -0.20 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 48 1 0.02 -0.03 -0.02 -0.17 0.21 0.18 -0.09 0.11 0.10 49 6 0.00 0.00 0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 50 1 0.01 -0.01 -0.01 0.31 -0.37 -0.33 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.14 0.43 0.06 0.01 0.02 0.00 52 1 0.00 0.00 0.00 0.45 0.17 -0.24 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 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.27 0.46 0.20 0.00 0.00 0.00 0.02 0.03 0.02 58 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.06 -0.09 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.15 0.21 0.45 0.00 0.00 0.00 0.00 0.00 0.01 62 1 -0.18 -0.29 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.35 -0.18 0.23 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 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 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 0.99985 0.01620 0.00578 Y -0.01659 0.99698 0.07585 Z -0.00453 -0.07593 0.99710 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00821 0.00542 0.00493 Rotational constants (GHZ): 0.17099 0.11286 0.10265 1 imaginary frequencies ignored. Zero-point vibrational energy 1369109.3 (Joules/Mol) 327.22498 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.67 53.28 60.98 70.15 81.07 (Kelvin) 98.80 106.54 116.88 125.65 147.96 152.63 183.35 203.37 223.09 248.28 285.73 297.22 304.77 318.46 325.12 349.28 364.15 368.68 395.47 408.64 418.88 426.40 469.37 492.45 504.55 533.17 542.46 566.70 571.55 588.44 601.60 603.58 626.58 661.09 686.07 703.82 720.03 739.71 750.06 781.94 800.36 807.10 885.47 908.16 909.98 916.21 935.55 943.61 968.00 1018.28 1031.58 1065.82 1113.65 1136.25 1152.68 1175.42 1193.16 1217.43 1230.55 1251.57 1260.26 1267.41 1271.22 1278.70 1294.75 1310.13 1336.51 1348.14 1354.74 1362.83 1374.56 1406.28 1412.74 1436.37 1439.36 1447.54 1450.55 1458.17 1460.88 1468.41 1471.82 1474.42 1480.49 1481.67 1505.95 1524.13 1528.04 1535.15 1560.17 1585.17 1609.66 1619.80 1647.44 1650.21 1658.38 1703.84 1704.23 1709.77 1725.88 1744.34 1746.72 1754.90 1766.76 1787.86 1799.16 1801.34 1812.72 1837.63 1845.93 1881.27 1884.37 1905.62 1907.45 1915.61 1937.81 1948.42 1963.60 1981.36 1988.81 2000.60 2008.53 2018.01 2033.65 2033.94 2048.40 2049.79 2051.54 2058.41 2117.22 2123.09 2124.70 2127.48 2139.20 2142.04 2143.84 2154.02 2155.54 2156.37 2159.79 2185.31 2212.25 2227.09 2344.38 2372.19 2390.21 2400.77 2415.04 4352.35 4396.10 4404.40 4408.31 4416.60 4417.27 4435.28 4513.57 4518.82 4522.89 4523.58 4525.29 4538.30 4538.68 4541.85 4550.35 4555.94 4565.16 4573.08 4593.00 4597.89 4603.45 4605.37 4615.03 4618.17 4625.69 4629.59 4635.25 4638.32 4675.68 Zero-point correction= 0.521466 (Hartree/Particle) Thermal correction to Energy= 0.550751 Thermal correction to Enthalpy= 0.551695 Thermal correction to Gibbs Free Energy= 0.462477 Sum of electronic and zero-point Energies= -1534.634829 Sum of electronic and thermal Energies= -1534.605544 Sum of electronic and thermal Enthalpies= -1534.604600 Sum of electronic and thermal Free Energies= -1534.693818 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.601 117.060 187.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.338 Vibrational 343.824 111.099 107.207 Vibration 1 0.593 1.985 6.153 Vibration 2 0.594 1.982 5.412 Vibration 3 0.595 1.980 5.145 Vibration 4 0.595 1.978 4.867 Vibration 5 0.596 1.975 4.581 Vibration 6 0.598 1.969 4.191 Vibration 7 0.599 1.966 4.043 Vibration 8 0.600 1.962 3.861 Vibration 9 0.601 1.958 3.719 Vibration 10 0.605 1.947 3.400 Vibration 11 0.605 1.944 3.339 Vibration 12 0.611 1.926 2.984 Vibration 13 0.615 1.912 2.786 Vibration 14 0.620 1.897 2.609 Vibration 15 0.626 1.876 2.407 Vibration 16 0.637 1.842 2.146 Vibration 17 0.641 1.831 2.074 Vibration 18 0.643 1.823 2.028 Vibration 19 0.648 1.809 1.948 Vibration 20 0.650 1.801 1.911 Vibration 21 0.659 1.775 1.783 Vibration 22 0.664 1.758 1.709 Vibration 23 0.666 1.752 1.687 Vibration 24 0.677 1.720 1.565 Vibration 25 0.682 1.703 1.509 Vibration 26 0.687 1.690 1.467 Vibration 27 0.690 1.681 1.437 Vibration 28 0.710 1.623 1.279 Vibration 29 0.721 1.591 1.202 Vibration 30 0.728 1.574 1.163 Vibration 31 0.743 1.533 1.077 Vibration 32 0.748 1.519 1.051 Vibration 33 0.761 1.483 0.985 Vibration 34 0.764 1.476 0.973 Vibration 35 0.773 1.451 0.930 Vibration 36 0.781 1.431 0.898 Vibration 37 0.782 1.428 0.894 Vibration 38 0.796 1.393 0.841 Vibration 39 0.817 1.340 0.768 Vibration 40 0.833 1.301 0.719 Vibration 41 0.845 1.274 0.686 Vibration 42 0.856 1.249 0.657 Vibration 43 0.869 1.219 0.624 Vibration 44 0.876 1.203 0.607 Vibration 45 0.899 1.154 0.558 Vibration 46 0.912 1.126 0.531 Vibration 47 0.917 1.116 0.522 Vibration 48 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.188677-212 -212.724280 -489.815757 Total V=0 0.135835D+28 27.133011 62.476066 Vib (Bot) 0.254310-228 -228.594637 -526.358604 Vib (Bot) 1 0.812447D+01 0.909795 2.094880 Vib (Bot) 2 0.558858D+01 0.747301 1.720725 Vib (Bot) 3 0.488093D+01 0.688502 1.585335 Vib (Bot) 4 0.424027D+01 0.627394 1.444628 Vib (Bot) 5 0.366630D+01 0.564228 1.299183 Vib (Bot) 6 0.300385D+01 0.477678 1.099894 Vib (Bot) 7 0.278367D+01 0.444618 1.023770 Vib (Bot) 8 0.253462D+01 0.403912 0.930043 Vib (Bot) 9 0.235532D+01 0.372049 0.856675 Vib (Bot) 10 0.199453D+01 0.299841 0.690409 Vib (Bot) 11 0.193229D+01 0.286073 0.658707 Vib (Bot) 12 0.160077D+01 0.204328 0.470482 Vib (Bot) 13 0.143802D+01 0.157766 0.363271 Vib (Bot) 14 0.130580D+01 0.115877 0.266816 Vib (Bot) 15 0.116686D+01 0.067019 0.154318 Vib (Bot) 16 0.100458D+01 0.001985 0.004571 Vib (Bot) 17 0.962768D+00 -0.016478 -0.037942 Vib (Bot) 18 0.936954D+00 -0.028282 -0.065121 Vib (Bot) 19 0.893159D+00 -0.049071 -0.112991 Vib (Bot) 20 0.873133D+00 -0.058919 -0.135667 Vib (Bot) 21 0.806688D+00 -0.093294 -0.214818 Vib (Bot) 22 0.770003D+00 -0.113508 -0.261361 Vib (Bot) 23 0.759383D+00 -0.119539 -0.275249 Vib (Bot) 24 0.701366D+00 -0.154055 -0.354726 Vib (Bot) 25 0.675492D+00 -0.170380 -0.392313 Vib (Bot) 26 0.656443D+00 -0.182803 -0.420920 Vib (Bot) 27 0.643013D+00 -0.191780 -0.441590 Vib (Bot) 28 0.574070D+00 -0.241035 -0.555004 Vib (Bot) 29 0.541728D+00 -0.266219 -0.612992 Vib (Bot) 30 0.525880D+00 -0.279113 -0.642681 Vib (Bot) 31 0.491098D+00 -0.308832 -0.711111 Vib (Bot) 32 0.480547D+00 -0.318264 -0.732829 Vib (Bot) 33 0.454539D+00 -0.342429 -0.788473 Vib (Bot) 34 0.449580D+00 -0.347193 -0.799442 Vib (Bot) 35 0.432914D+00 -0.363599 -0.837217 Vib (Bot) 36 0.420534D+00 -0.376198 -0.866229 Vib (Bot) 37 0.418712D+00 -0.378085 -0.870573 Vib (Bot) 38 0.398369D+00 -0.399714 -0.920376 Vib (Bot) 39 0.370332D+00 -0.431409 -0.993357 Vib (Bot) 40 0.351682D+00 -0.453850 -1.045028 Vib (Bot) 41 0.339190D+00 -0.469557 -1.081194 Vib (Bot) 42 0.328281D+00 -0.483755 -1.113886 Vib (Bot) 43 0.315644D+00 -0.500803 -1.153141 Vib (Bot) 44 0.309249D+00 -0.509691 -1.173608 Vib (Bot) 45 0.290560D+00 -0.536765 -1.235946 Vib (Bot) 46 0.280407D+00 -0.552211 -1.271514 Vib (Bot) 47 0.276803D+00 -0.557830 -1.284450 Vib (Bot) 48 0.238765D+00 -0.622030 -1.432276 Vib (V=0) 0.183085D+12 11.262654 25.933219 Vib (V=0) 1 0.863984D+01 0.936506 2.156384 Vib (V=0) 2 0.611090D+01 0.786105 1.810074 Vib (V=0) 3 0.540647D+01 0.732914 1.687596 Vib (V=0) 4 0.476965D+01 0.678487 1.562273 Vib (V=0) 5 0.420024D+01 0.623274 1.435141 Vib (V=0) 6 0.354518D+01 0.549638 1.265588 Vib (V=0) 7 0.332822D+01 0.522212 1.202437 Vib (V=0) 8 0.308346D+01 0.489039 1.126054 Vib (V=0) 9 0.290780D+01 0.463565 1.067398 Vib (V=0) 10 0.255625D+01 0.407603 0.938541 Vib (V=0) 11 0.249594D+01 0.397233 0.914663 Vib (V=0) 12 0.217704D+01 0.337866 0.777964 Vib (V=0) 13 0.202247D+01 0.305882 0.704320 Vib (V=0) 14 0.189825D+01 0.278354 0.640934 Vib (V=0) 15 0.176948D+01 0.247844 0.570683 Vib (V=0) 16 0.162213D+01 0.210087 0.483742 Vib (V=0) 17 0.158486D+01 0.199991 0.460497 Vib (V=0) 18 0.156202D+01 0.193686 0.445979 Vib (V=0) 19 0.152359D+01 0.182868 0.421068 Vib (V=0) 20 0.150616D+01 0.177872 0.409565 Vib (V=0) 21 0.144908D+01 0.161091 0.370926 Vib (V=0) 22 0.141810D+01 0.151706 0.349317 Vib (V=0) 23 0.140921D+01 0.148976 0.343029 Vib (V=0) 24 0.136134D+01 0.133968 0.308473 Vib (V=0) 25 0.134041D+01 0.127238 0.292976 Vib (V=0) 26 0.132518D+01 0.122274 0.281546 Vib (V=0) 27 0.131453D+01 0.118772 0.273482 Vib (V=0) 28 0.126129D+01 0.100814 0.232132 Vib (V=0) 29 0.123720D+01 0.092441 0.212854 Vib (V=0) 30 0.122564D+01 0.088362 0.203461 Vib (V=0) 31 0.120084D+01 0.079485 0.183022 Vib (V=0) 32 0.119349D+01 0.076818 0.176880 Vib (V=0) 33 0.117573D+01 0.070306 0.161886 Vib (V=0) 34 0.117240D+01 0.069076 0.159053 Vib (V=0) 35 0.116137D+01 0.064972 0.149603 Vib (V=0) 36 0.115334D+01 0.061956 0.142659 Vib (V=0) 37 0.115217D+01 0.061515 0.141643 Vib (V=0) 38 0.113929D+01 0.056636 0.130410 Vib (V=0) 39 0.112221D+01 0.050074 0.115300 Vib (V=0) 40 0.111129D+01 0.045829 0.105525 Vib (V=0) 41 0.110419D+01 0.043045 0.099115 Vib (V=0) 42 0.109814D+01 0.040657 0.093615 Vib (V=0) 43 0.109130D+01 0.037943 0.087366 Vib (V=0) 44 0.108791D+01 0.036592 0.084256 Vib (V=0) 45 0.107829D+01 0.032738 0.075381 Vib (V=0) 46 0.107326D+01 0.030705 0.070702 Vib (V=0) 47 0.107151D+01 0.029995 0.069066 Vib (V=0) 48 0.105408D+01 0.022875 0.052672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.194999D+08 7.290032 16.785920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000097 0.000001114 0.000002794 2 8 0.000001204 -0.000000423 0.000003811 3 6 0.000000434 0.000000410 0.000001661 4 8 0.000001397 -0.000001255 0.000002080 5 6 -0.000000677 -0.000000384 -0.000001176 6 8 -0.000000687 -0.000000503 -0.000003181 7 6 0.000000604 -0.000000338 -0.000000732 8 8 -0.000000687 0.000000608 -0.000001080 9 6 0.000001067 -0.000000399 0.000000764 10 8 -0.000000128 0.000000247 0.000002715 11 6 0.000002437 -0.000001175 0.000003997 12 6 0.000002850 -0.000002097 0.000002252 13 6 0.000001822 -0.000000959 0.000003145 14 6 -0.000001140 0.000000739 -0.000002694 15 6 -0.000001203 0.000000106 -0.000004029 16 6 -0.000002069 0.000002326 -0.000002016 17 1 -0.000000077 0.000000934 0.000002291 18 1 -0.000000033 0.000000324 0.000001735 19 1 0.000000223 -0.000000479 -0.000000634 20 1 0.000000328 -0.000000561 -0.000000773 21 1 0.000000635 -0.000000062 0.000000613 22 1 0.000000504 -0.000000595 0.000000977 23 1 0.000000646 -0.000001088 0.000001067 24 1 0.000000703 -0.000000487 0.000002324 25 1 0.000001570 -0.000000385 0.000001911 26 1 0.000000961 -0.000001013 0.000000889 27 1 0.000000844 -0.000000293 0.000001450 28 1 0.000001221 -0.000000265 0.000000743 29 1 -0.000000556 -0.000000389 -0.000002186 30 1 -0.000000434 0.000000107 -0.000001651 31 1 -0.000000087 -0.000000529 -0.000001881 32 1 -0.000001033 0.000000303 -0.000001766 33 1 -0.000000758 0.000001450 -0.000000643 34 1 -0.000000482 0.000001421 -0.000001318 35 8 0.000000294 0.000003680 0.000000327 36 6 0.000000856 0.000008377 -0.000001677 37 6 -0.000002071 0.000000885 -0.000002470 38 6 -0.000001173 -0.000000022 -0.000000978 39 8 -0.000003257 -0.000002428 0.000002637 40 1 -0.000000786 -0.000000133 0.000001713 41 1 0.000001160 -0.000006929 -0.000002038 42 6 0.000002961 -0.000012997 -0.000000991 43 6 -0.000003164 0.000003334 0.000001245 44 6 -0.000008394 0.000014235 0.000003365 45 6 0.000005166 -0.000015230 -0.000001542 46 1 0.000004422 -0.000011789 -0.000001806 47 6 0.000000129 -0.000002448 0.000001664 48 1 -0.000000323 0.000004448 0.000000340 49 6 -0.000006415 0.000022647 0.000007170 50 1 0.000002613 0.000001208 0.000001837 51 1 -0.000005892 0.000013937 0.000003333 52 1 -0.000000552 0.000005067 0.000002329 53 6 -0.000000050 -0.000000221 -0.000000159 54 6 0.000000748 -0.000003722 -0.000002592 55 6 0.000001016 -0.000002642 -0.000003916 56 6 0.000000096 -0.000001861 -0.000002274 57 1 0.000000076 0.000000804 -0.000000240 58 6 0.000000163 -0.000001625 -0.000003617 59 1 0.000000055 -0.000000233 -0.000001053 60 6 0.000001515 -0.000005552 -0.000005204 61 1 0.000000599 -0.000002149 -0.000001586 62 1 0.000000443 -0.000002419 -0.000002893 63 1 0.000000462 -0.000002632 -0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022647 RMS 0.000003556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15244 0.00013 0.00023 0.00034 0.00044 Eigenvalues --- 0.00053 0.00072 0.00095 0.00101 0.00126 Eigenvalues --- 0.00148 0.00167 0.00184 0.00187 0.00238 Eigenvalues --- 0.00275 0.00297 0.00384 0.00442 0.00489 Eigenvalues --- 0.00667 0.00748 0.00777 0.00851 0.00886 Eigenvalues --- 0.01121 0.01192 0.01460 0.01500 0.01528 Eigenvalues --- 0.01582 0.01755 0.01885 0.01926 0.02428 Eigenvalues --- 0.02638 0.02754 0.03083 0.03124 0.03242 Eigenvalues --- 0.03310 0.03422 0.03559 0.03760 0.04234 Eigenvalues --- 0.04507 0.04720 0.05025 0.05070 0.05151 Eigenvalues --- 0.05256 0.05284 0.05342 0.05474 0.05522 Eigenvalues --- 0.05638 0.05912 0.05951 0.06077 0.06268 Eigenvalues --- 0.06338 0.06448 0.06584 0.06754 0.07062 Eigenvalues --- 0.07306 0.07469 0.07740 0.07850 0.08137 Eigenvalues --- 0.08679 0.08751 0.09031 0.09476 0.09589 Eigenvalues --- 0.09733 0.09895 0.10309 0.10348 0.10368 Eigenvalues --- 0.10527 0.10642 0.10757 0.11203 0.11555 Eigenvalues --- 0.11821 0.12074 0.12251 0.12868 0.13068 Eigenvalues --- 0.13224 0.13779 0.14650 0.14771 0.15666 Eigenvalues --- 0.16872 0.17688 0.17943 0.18346 0.18463 Eigenvalues --- 0.18611 0.19777 0.20029 0.20455 0.20735 Eigenvalues --- 0.20888 0.21170 0.21937 0.22291 0.22571 Eigenvalues --- 0.23540 0.24025 0.24556 0.24874 0.25529 Eigenvalues --- 0.26075 0.27005 0.30339 0.30542 0.32671 Eigenvalues --- 0.34403 0.35570 0.37632 0.37768 0.40875 Eigenvalues --- 0.41465 0.42804 0.44219 0.44934 0.46122 Eigenvalues --- 0.48589 0.49806 0.53062 0.55273 0.56771 Eigenvalues --- 0.56881 0.58024 0.59999 0.61531 0.62916 Eigenvalues --- 0.64613 0.66671 0.68169 0.68665 0.68857 Eigenvalues --- 0.72381 0.74665 0.75538 0.75806 0.78566 Eigenvalues --- 0.78636 0.79246 0.79325 0.81098 0.81424 Eigenvalues --- 0.82785 0.83521 0.83825 0.84907 0.85330 Eigenvalues --- 0.85663 0.85845 0.86855 0.87686 0.88616 Eigenvalues --- 0.89687 0.90100 0.91454 0.93511 0.95139 Eigenvalues --- 0.98894 1.01500 1.02174 1.03034 1.10307 Eigenvalues --- 1.10965 1.12962 1.14189 1.23001 1.29876 Eigenvalues --- 1.30475 1.30735 1.32333 Eigenvectors required to have negative eigenvalues: Z39 Z37 Y39 X39 X37 1 0.67960 -0.31746 -0.29842 -0.29434 0.24904 Y37 Y35 X35 Z38 Z36 1 0.21279 0.20640 0.19627 -0.18724 -0.10406 Angle between quadratic step and forces= 86.96 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000002 -0.000006 -0.000010 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32883 0.00000 0.00000 0.00001 0.00001 2.32884 Y1 -4.23319 0.00000 0.00000 -0.00023 -0.00023 -4.23342 Z1 1.58879 0.00000 0.00000 -0.00022 -0.00023 1.58856 X2 3.74275 0.00000 0.00000 0.00000 0.00002 3.74277 Y2 -4.70418 0.00000 0.00000 -0.00005 -0.00005 -4.70424 Z2 -0.64538 0.00000 0.00000 -0.00026 -0.00027 -0.64564 X3 -0.25556 0.00000 0.00000 0.00003 0.00003 -0.25553 Y3 -3.32984 0.00000 0.00000 -0.00010 -0.00010 -3.32994 Z3 0.64054 0.00000 0.00000 -0.00015 -0.00017 0.64038 X4 -0.00442 0.00000 0.00000 -0.00003 -0.00002 -0.00444 Y4 -3.29256 0.00000 0.00000 -0.00005 -0.00005 -3.29262 Z4 -2.00348 0.00000 0.00000 -0.00016 -0.00017 -2.00366 X5 -3.63750 0.00000 0.00000 0.00011 0.00011 -3.63739 Y5 0.04704 0.00000 0.00000 0.00000 -0.00001 0.04703 Z5 0.51164 0.00000 0.00000 0.00005 0.00004 0.51168 X6 -4.81278 0.00000 0.00000 0.00026 0.00026 -4.81253 Y6 1.98051 0.00000 0.00000 0.00004 0.00003 1.98054 Z6 1.91512 0.00000 0.00000 0.00012 0.00010 1.91522 X7 -5.56257 0.00000 0.00000 0.00005 0.00005 -5.56252 Y7 -2.10829 0.00000 0.00000 0.00008 0.00006 -2.10822 Z7 0.63563 0.00000 0.00000 0.00016 0.00014 0.63576 X8 -6.59390 0.00000 0.00000 0.00024 0.00024 -6.59366 Y8 -1.76070 0.00000 0.00000 0.00009 0.00007 -1.76063 Z8 3.08328 0.00000 0.00000 0.00024 0.00022 3.08350 X9 -4.48748 0.00000 0.00000 -0.00005 -0.00004 -4.48752 Y9 -4.73991 0.00000 0.00000 0.00006 0.00004 -4.73987 Z9 0.29446 0.00000 0.00000 0.00002 0.00000 0.29446 X10 -2.09319 0.00000 0.00000 0.00000 0.00001 -2.09318 Y10 -5.08879 0.00000 0.00000 -0.00006 -0.00007 -5.08886 Z10 1.45349 0.00000 0.00000 -0.00013 -0.00015 1.45335 X11 1.02900 0.00000 0.00000 0.00001 0.00003 1.02903 Y11 -7.70811 0.00000 0.00000 0.00001 0.00000 -7.70811 Z11 -2.81578 0.00000 0.00000 -0.00036 -0.00037 -2.81615 X12 3.20978 0.00000 0.00000 -0.00006 -0.00004 3.20974 Y12 -4.14155 0.00000 0.00000 0.00013 0.00013 -4.14142 Z12 -5.09378 0.00000 0.00000 -0.00024 -0.00025 -5.09403 X13 1.99590 0.00000 0.00000 -0.00002 0.00000 1.99590 Y13 -4.99873 0.00000 0.00000 0.00001 0.00001 -4.99872 Z13 -2.65262 0.00000 0.00000 -0.00026 -0.00027 -2.65288 X14 -6.74156 0.00000 0.00000 0.00036 0.00035 -6.74121 Y14 0.88820 0.00000 0.00000 0.00009 0.00008 0.88828 Z14 3.48236 0.00000 0.00000 0.00027 0.00025 3.48261 X15 -9.28794 0.00000 0.00000 0.00032 0.00032 -9.28762 Y15 1.91450 0.00000 0.00000 0.00018 0.00016 1.91466 Z15 2.61750 0.00000 0.00000 0.00047 0.00045 2.61795 X16 -6.20157 0.00000 0.00000 0.00060 0.00059 -6.20098 Y16 1.42842 0.00000 0.00000 0.00007 0.00005 1.42847 Z16 6.24039 0.00000 0.00000 0.00023 0.00021 6.24060 X17 3.28549 0.00000 0.00000 0.00002 0.00003 3.28551 Y17 -2.77910 0.00000 0.00000 -0.00036 -0.00036 -2.77947 Z17 2.68491 0.00000 0.00000 -0.00006 -0.00007 2.68485 X18 2.09660 0.00000 0.00000 -0.00005 -0.00004 2.09657 Y18 -5.94556 0.00000 0.00000 -0.00033 -0.00033 -5.94590 Z18 2.71759 0.00000 0.00000 -0.00039 -0.00040 2.71719 X19 -3.35069 0.00000 0.00000 0.00003 0.00004 -3.35066 Y19 0.68324 0.00000 0.00000 0.00000 -0.00001 0.68322 Z19 -1.42389 0.00000 0.00000 0.00004 0.00002 -1.42387 X20 -7.02965 0.00000 0.00000 -0.00005 -0.00004 -7.02969 Y20 -1.82205 0.00000 0.00000 0.00015 0.00013 -1.82192 Z20 -0.80324 0.00000 0.00000 0.00027 0.00025 -0.80299 X21 -5.74997 0.00000 0.00000 -0.00004 -0.00003 -5.75000 Y21 -6.12143 0.00000 0.00000 0.00007 0.00005 -6.12138 Z21 1.15255 0.00000 0.00000 0.00004 0.00003 1.15258 X22 -4.34563 0.00000 0.00000 -0.00018 -0.00017 -4.34580 Y22 -5.13764 0.00000 0.00000 0.00012 0.00011 -5.13753 Z22 -1.72965 0.00000 0.00000 0.00000 -0.00002 -1.72967 X23 -0.40377 0.00000 0.00000 -0.00001 0.00002 -0.40376 Y23 -7.84923 0.00000 0.00000 0.00005 0.00004 -7.84919 Z23 -4.29397 0.00000 0.00000 -0.00035 -0.00036 -4.29433 X24 0.19013 0.00000 0.00000 0.00004 0.00006 0.19019 Y24 -8.29739 0.00000 0.00000 -0.00007 -0.00008 -8.29747 Z24 -1.02963 0.00000 0.00000 -0.00037 -0.00038 -1.03001 X25 2.59265 0.00000 0.00000 0.00002 0.00005 2.59269 Y25 -8.97034 0.00000 0.00000 0.00004 0.00004 -8.97030 Z25 -3.28142 0.00000 0.00000 -0.00043 -0.00043 -3.28185 X26 1.81831 0.00000 0.00000 -0.00011 -0.00009 1.81822 Y26 -4.16244 0.00000 0.00000 0.00027 0.00026 -4.16217 Z26 -6.61559 0.00000 0.00000 -0.00020 -0.00021 -6.61580 X27 4.74323 0.00000 0.00000 -0.00011 -0.00009 4.74314 Y27 -5.42675 0.00000 0.00000 0.00013 0.00013 -5.42662 Z27 -5.59138 0.00000 0.00000 -0.00038 -0.00038 -5.59177 X28 3.98538 0.00000 0.00000 0.00000 0.00001 3.98539 Y28 -2.24124 0.00000 0.00000 0.00010 0.00010 -2.24114 Z28 -4.90885 0.00000 0.00000 -0.00015 -0.00015 -4.90901 X29 -9.30653 0.00000 0.00000 0.00042 0.00041 -9.30612 Y29 3.97117 0.00000 0.00000 0.00018 0.00016 3.97133 Z29 2.78364 0.00000 0.00000 0.00046 0.00044 2.78407 X30 -10.80121 0.00000 0.00000 0.00039 0.00038 -10.80083 Y30 1.13917 0.00000 0.00000 0.00025 0.00022 1.13939 Z30 3.78687 0.00000 0.00000 0.00059 0.00057 3.78744 X31 -9.63945 0.00000 0.00000 0.00015 0.00015 -9.63930 Y31 1.41809 0.00000 0.00000 0.00019 0.00016 1.41826 Z31 0.64575 0.00000 0.00000 0.00050 0.00048 0.64622 X32 -6.27825 0.00000 0.00000 0.00069 0.00067 -6.27757 Y32 3.46201 0.00000 0.00000 0.00007 0.00006 3.46207 Z32 6.58249 0.00000 0.00000 0.00023 0.00021 6.58270 X33 -4.32200 0.00000 0.00000 0.00062 0.00061 -4.32139 Y33 0.72519 0.00000 0.00000 0.00002 0.00001 0.72520 Z33 6.69574 0.00000 0.00000 0.00007 0.00005 6.69579 X34 -7.61332 0.00000 0.00000 0.00067 0.00067 -7.61266 Y34 0.50636 0.00000 0.00000 0.00012 0.00010 0.50646 Z34 7.43081 0.00000 0.00000 0.00035 0.00033 7.43114 X35 -0.85080 0.00000 0.00000 0.00031 0.00031 -0.85049 Y35 -0.60667 0.00000 0.00000 -0.00011 -0.00012 -0.60679 Z35 4.15676 0.00000 0.00000 -0.00010 -0.00012 4.15665 X36 3.78198 0.00000 0.00000 0.00005 0.00005 3.78203 Y36 3.75935 0.00001 0.00000 0.00014 0.00015 3.75949 Z36 -0.40194 0.00000 0.00000 -0.00037 -0.00037 -0.40231 X37 2.11648 0.00000 0.00000 -0.00004 -0.00004 2.11644 Y37 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LINCOLN (1848) Job cpu time: 1 days 15 hours 3 minutes 55.2 seconds. File lengths (MBytes): RWF= 3469 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 05:15:22 2013.