Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80241/Gau-13407.inp" -scrdir="/home/rzepa/run/80241/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424572.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 C -0.97957 1.89953 -0.08721 O -0.74848 3.21259 -0.55876 C 0.42064 1.28926 0.05738 O 1.29472 2.33456 -0.26112 C 2.15619 -0.37632 -0.69738 O 2.30086 -1.7201 -1.1106 C 2.66982 -0.36532 0.75922 O 2.57501 -1.7362 1.1226 C 1.93536 0.55282 1.72636 O 0.58502 0.82665 1.38148 C 0.62417 4.13403 1.21764 C 1.12833 4.50506 -1.24142 C 0.56945 3.56913 -0.19573 C 2.92504 -2.45172 -0.05302 C 4.4393 -2.4838 -0.26063 C 2.34909 -3.84959 0.00944 H -1.5833 1.36481 -0.81704 H -1.47792 1.89917 0.88675 H 2.7733 0.28313 -1.31521 H 3.72282 -0.06687 0.77278 H 1.91176 0.09079 2.7127 H 2.4821 1.49624 1.79424 H 1.65849 4.34563 1.49363 H 0.21429 3.41837 1.9326 H 0.04799 5.05947 1.26832 H 2.16567 4.75199 -1.01067 H 0.54551 5.42735 -1.26278 H 1.07883 4.02252 -2.21803 H 4.66652 -3.04206 -1.1701 H 4.92076 -2.97934 0.5872 H 4.85846 -1.48179 -0.36865 H 2.55431 -4.36821 -0.92736 H 1.27216 -3.8234 0.16735 H 2.81693 -4.40795 0.82596 O -0.33726 -0.80801 -0.92083 C -1.64897 -1.2392 0.99795 C -0.66562 -2.09744 0.60977 C 0.71629 0.12752 -0.89835 O 0.35147 0.28371 -2.17529 H -1.37127 -0.47129 1.71336 C -3.02089 -1.19761 0.51949 C -3.50462 -2.05688 -0.47827 C -3.88774 -0.23987 1.06379 C -4.81607 -1.95834 -0.9118 H -2.85096 -2.79701 -0.92548 C -5.20201 -0.14541 0.63101 H -3.52183 0.43119 1.83387 C -5.66759 -1.00437 -0.35869 H -5.1786 -2.62447 -1.68593 H -5.86042 0.59879 1.06071 H -6.69119 -0.93109 -0.70382 H -0.86648 -2.95339 -0.02193 H 0.29788 -2.05709 1.1003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 318. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979569 1.899530 0.087208 2 8 0 0.748482 3.212588 0.558762 3 6 0 -0.420641 1.289259 -0.057384 4 8 0 -1.294724 2.334557 0.261120 5 6 0 -2.156192 -0.376316 0.697380 6 8 0 -2.300863 -1.720096 1.110598 7 6 0 -2.669815 -0.365317 -0.759215 8 8 0 -2.575005 -1.736199 -1.122600 9 6 0 -1.935360 0.552815 -1.726362 10 8 0 -0.585023 0.826649 -1.381476 11 6 0 -0.624170 4.134027 -1.217644 12 6 0 -1.128326 4.505057 1.241421 13 6 0 -0.569450 3.569134 0.195734 14 6 0 -2.925035 -2.451720 0.053016 15 6 0 -4.439302 -2.483804 0.260628 16 6 0 -2.349087 -3.849588 -0.009444 17 1 0 1.583300 1.364805 0.817040 18 1 0 1.477924 1.899172 -0.886752 19 1 0 -2.773303 0.283127 1.315210 20 1 0 -3.722819 -0.066869 -0.772780 21 1 0 -1.911758 0.090793 -2.712698 22 1 0 -2.482103 1.496235 -1.794238 23 1 0 -1.658487 4.345630 -1.493626 24 1 0 -0.214285 3.418372 -1.932603 25 1 0 -0.047992 5.059467 -1.268319 26 1 0 -2.165667 4.751992 1.010670 27 1 0 -0.545506 5.427350 1.262779 28 1 0 -1.078834 4.022525 2.218032 29 1 0 -4.666518 -3.042060 1.170098 30 1 0 -4.920759 -2.979339 -0.587203 31 1 0 -4.858459 -1.481794 0.368648 32 1 0 -2.554306 -4.368209 0.927360 33 1 0 -1.272156 -3.823399 -0.167350 34 1 0 -2.816932 -4.407951 -0.825962 35 8 0 0.337263 -0.808009 0.920825 36 6 0 1.648968 -1.239200 -0.997945 37 6 0 0.665622 -2.097436 -0.609774 38 6 0 -0.716288 0.127521 0.898345 39 8 0 -0.351473 0.283713 2.175289 40 1 0 1.371265 -0.471293 -1.713361 41 6 0 3.020894 -1.197612 -0.519490 42 6 0 3.504624 -2.056880 0.478274 43 6 0 3.887737 -0.239873 -1.063788 44 6 0 4.816072 -1.958339 0.911798 45 1 0 2.850963 -2.797005 0.925484 46 6 0 5.202012 -0.145409 -0.631011 47 1 0 3.521825 0.431194 -1.833869 48 6 0 5.667589 -1.004370 0.358688 49 1 0 5.178603 -2.624465 1.685933 50 1 0 5.860419 0.598791 -1.060707 51 1 0 6.691189 -0.931091 0.703817 52 1 0 0.866484 -2.953392 0.021934 53 1 0 -0.297878 -2.057086 -1.100297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2338542 0.1708736 0.1148853 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2820.0446254575 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2819.9945323098 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.72D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 33506892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3330. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3324 2022. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3330. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3072 834. Error on total polarization charges = 0.01389 SCF Done: E(RwB97XD) = -1304.11867000 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18512762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 9.09D-02 1.14D-01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 8.30D-03 2.12D-02. 156 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 3.14D-04 2.39D-03. 156 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 3.67D-06 2.53D-04. 156 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 3.90D-08 1.72D-05. 156 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 2.38D-10 2.00D-06. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 1.30D-12 1.56D-07. 59 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 8.12D-15 7.89D-09. 10 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 1.32D-15 2.30D-09. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 6.41D-16 2.05D-09. 1 vectors produced by pass 10 Test12= 5.46D-14 1.00D-09 XBig12= 6.06D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 1160 with 162 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31852 -19.27078 -19.27050 -19.26804 -19.26049 Alpha occ. eigenvalues -- -19.26005 -19.25431 -10.39901 -10.39827 -10.39803 Alpha occ. eigenvalues -- -10.39332 -10.35036 -10.34849 -10.34197 -10.33667 Alpha occ. eigenvalues -- -10.32913 -10.31354 -10.31334 -10.30449 -10.30407 Alpha occ. eigenvalues -- -10.30252 -10.29923 -10.29884 -10.27669 -10.27564 Alpha occ. eigenvalues -- -10.27500 -10.27378 -1.23172 -1.21398 -1.20122 Alpha occ. eigenvalues -- -1.16350 -1.11235 -1.10866 -1.02211 -0.98209 Alpha occ. eigenvalues -- -0.92327 -0.91471 -0.91378 -0.86400 -0.85623 Alpha occ. eigenvalues -- -0.84544 -0.84182 -0.80794 -0.80284 -0.79513 Alpha occ. eigenvalues -- -0.74577 -0.74127 -0.73179 -0.71503 -0.69409 Alpha occ. eigenvalues -- -0.68569 -0.67115 -0.66437 -0.63084 -0.62368 Alpha occ. eigenvalues -- -0.61243 -0.60744 -0.59994 -0.58788 -0.58433 Alpha occ. eigenvalues -- -0.56472 -0.56405 -0.55876 -0.55439 -0.54960 Alpha occ. eigenvalues -- -0.54804 -0.54127 -0.53783 -0.52144 -0.51890 Alpha occ. eigenvalues -- -0.51350 -0.50641 -0.50366 -0.49110 -0.48602 Alpha occ. eigenvalues -- -0.48205 -0.48123 -0.47914 -0.47567 -0.47280 Alpha occ. eigenvalues -- -0.46861 -0.45932 -0.45763 -0.45286 -0.44788 Alpha occ. eigenvalues -- -0.44493 -0.44276 -0.44090 -0.43428 -0.42969 Alpha occ. eigenvalues -- -0.42131 -0.41202 -0.39122 -0.38085 -0.37569 Alpha occ. eigenvalues -- -0.37029 -0.35778 -0.35425 -0.34752 -0.32983 Alpha occ. eigenvalues -- -0.30639 Alpha virt. eigenvalues -- -0.06132 0.02870 0.04818 0.10705 0.11330 Alpha virt. eigenvalues -- 0.12038 0.12431 0.13478 0.14054 0.14773 Alpha virt. eigenvalues -- 0.15315 0.15754 0.16278 0.16534 0.17111 Alpha virt. eigenvalues -- 0.17486 0.17743 0.18328 0.18534 0.19220 Alpha virt. eigenvalues -- 0.19377 0.20039 0.20442 0.20760 0.21251 Alpha virt. eigenvalues -- 0.21842 0.22279 0.22348 0.22489 0.23479 Alpha virt. eigenvalues -- 0.23594 0.23997 0.24767 0.25087 0.25669 Alpha virt. eigenvalues -- 0.26094 0.26675 0.26705 0.28152 0.29135 Alpha virt. eigenvalues -- 0.30053 0.30404 0.30975 0.31173 0.31937 Alpha virt. eigenvalues -- 0.32136 0.32308 0.33916 0.34443 0.34916 Alpha virt. eigenvalues -- 0.35494 0.35922 0.36521 0.36704 0.37127 Alpha virt. eigenvalues -- 0.38130 0.38815 0.39203 0.39733 0.40164 Alpha virt. eigenvalues -- 0.41182 0.41597 0.42080 0.43133 0.44223 Alpha virt. eigenvalues -- 0.44562 0.45956 0.46352 0.47016 0.47546 Alpha virt. eigenvalues -- 0.48010 0.48234 0.49043 0.49315 0.49678 Alpha virt. eigenvalues -- 0.50589 0.50776 0.51120 0.51861 0.52050 Alpha virt. eigenvalues -- 0.52577 0.52842 0.53070 0.53482 0.53827 Alpha virt. eigenvalues -- 0.54109 0.55035 0.55737 0.56194 0.56873 Alpha virt. eigenvalues -- 0.57010 0.58582 0.58829 0.59150 0.59570 Alpha virt. eigenvalues -- 0.59869 0.60379 0.60975 0.61169 0.62210 Alpha virt. eigenvalues -- 0.62543 0.63675 0.64243 0.64366 0.65151 Alpha virt. eigenvalues -- 0.65716 0.66016 0.66541 0.66683 0.67363 Alpha virt. eigenvalues -- 0.67599 0.67895 0.68090 0.68254 0.68503 Alpha virt. eigenvalues -- 0.68963 0.69239 0.69428 0.69921 0.70255 Alpha virt. eigenvalues -- 0.70900 0.71239 0.71625 0.72155 0.72340 Alpha virt. eigenvalues -- 0.72677 0.73720 0.74002 0.75198 0.75752 Alpha virt. eigenvalues -- 0.76125 0.76597 0.77494 0.78193 0.78926 Alpha virt. eigenvalues -- 0.80077 0.81035 0.81635 0.82522 0.82554 Alpha virt. eigenvalues -- 0.83392 0.84710 0.86139 0.86263 0.87619 Alpha virt. eigenvalues -- 0.89176 0.89659 0.90768 0.91318 0.91860 Alpha virt. eigenvalues -- 0.92511 0.92947 0.93893 0.95572 0.96320 Alpha virt. eigenvalues -- 0.96784 0.97093 0.97736 0.98273 0.99315 Alpha virt. eigenvalues -- 0.99799 1.01003 1.01463 1.03229 1.04120 Alpha virt. eigenvalues -- 1.05087 1.05564 1.05895 1.07533 1.07828 Alpha virt. eigenvalues -- 1.08729 1.09805 1.10747 1.11807 1.12217 Alpha virt. eigenvalues -- 1.12756 1.14416 1.15115 1.15879 1.16090 Alpha virt. eigenvalues -- 1.17312 1.18501 1.19665 1.21060 1.21735 Alpha virt. eigenvalues -- 1.22135 1.22664 1.24230 1.25260 1.26486 Alpha virt. eigenvalues -- 1.27925 1.28619 1.29877 1.30713 1.31314 Alpha virt. eigenvalues -- 1.32708 1.33961 1.34912 1.36792 1.37059 Alpha virt. eigenvalues -- 1.38878 1.39882 1.40218 1.42185 1.42896 Alpha virt. eigenvalues -- 1.44006 1.45364 1.45770 1.45999 1.47282 Alpha virt. eigenvalues -- 1.48401 1.49408 1.49630 1.51109 1.51915 Alpha virt. eigenvalues -- 1.52304 1.53086 1.53483 1.53765 1.54313 Alpha virt. eigenvalues -- 1.54621 1.54646 1.55323 1.56217 1.56655 Alpha virt. eigenvalues -- 1.57311 1.57863 1.58595 1.59474 1.60187 Alpha virt. eigenvalues -- 1.60382 1.60617 1.61721 1.62516 1.63046 Alpha virt. eigenvalues -- 1.63329 1.63883 1.64424 1.65113 1.65584 Alpha virt. eigenvalues -- 1.65908 1.66616 1.66750 1.67519 1.67935 Alpha virt. eigenvalues -- 1.68399 1.69339 1.70365 1.71395 1.71946 Alpha virt. eigenvalues -- 1.72299 1.72576 1.72751 1.73330 1.73756 Alpha virt. eigenvalues -- 1.74406 1.74864 1.76958 1.77710 1.78067 Alpha virt. eigenvalues -- 1.79220 1.79308 1.79976 1.81019 1.81472 Alpha virt. eigenvalues -- 1.81896 1.82521 1.83520 1.84324 1.84401 Alpha virt. eigenvalues -- 1.85015 1.85256 1.85925 1.86675 1.87955 Alpha virt. eigenvalues -- 1.88947 1.89225 1.89991 1.90742 1.91686 Alpha virt. eigenvalues -- 1.92245 1.93225 1.93574 1.94844 1.95250 Alpha virt. eigenvalues -- 1.96060 1.96419 1.96923 1.97736 1.98133 Alpha virt. eigenvalues -- 1.98379 1.98833 1.99251 1.99609 1.99844 Alpha virt. eigenvalues -- 2.00240 2.00622 2.01354 2.02183 2.02493 Alpha virt. eigenvalues -- 2.03112 2.04343 2.05469 2.06080 2.06790 Alpha virt. eigenvalues -- 2.08813 2.09922 2.11100 2.13153 2.14868 Alpha virt. eigenvalues -- 2.16488 2.17184 2.18066 2.19615 2.20259 Alpha virt. eigenvalues -- 2.21482 2.22596 2.23993 2.24842 2.25389 Alpha virt. eigenvalues -- 2.26076 2.26541 2.26806 2.27933 2.29180 Alpha virt. eigenvalues -- 2.32800 2.33602 2.34198 2.34876 2.35600 Alpha virt. eigenvalues -- 2.36281 2.37792 2.38663 2.39061 2.40262 Alpha virt. eigenvalues -- 2.40402 2.40915 2.41912 2.43087 2.44038 Alpha virt. eigenvalues -- 2.45049 2.45335 2.45766 2.48098 2.49583 Alpha virt. eigenvalues -- 2.50569 2.51066 2.52285 2.53365 2.54354 Alpha virt. eigenvalues -- 2.54616 2.55914 2.57241 2.59816 2.60373 Alpha virt. eigenvalues -- 2.60747 2.60899 2.61435 2.62435 2.62479 Alpha virt. eigenvalues -- 2.63407 2.63520 2.64600 2.64988 2.65156 Alpha virt. eigenvalues -- 2.66370 2.66819 2.67452 2.68342 2.68668 Alpha virt. eigenvalues -- 2.69593 2.70194 2.70838 2.71276 2.71789 Alpha virt. eigenvalues -- 2.72040 2.73076 2.73763 2.75026 2.76294 Alpha virt. eigenvalues -- 2.76699 2.77441 2.77711 2.78335 2.80576 Alpha virt. eigenvalues -- 2.81409 2.82988 2.83928 2.85184 2.85841 Alpha virt. eigenvalues -- 2.87417 2.87964 2.88894 2.89769 2.90454 Alpha virt. eigenvalues -- 2.92243 2.92834 2.93484 2.93779 2.95514 Alpha virt. eigenvalues -- 2.96185 2.97046 2.97571 2.97957 2.99198 Alpha virt. eigenvalues -- 3.00182 3.00567 3.02284 3.02799 3.03860 Alpha virt. eigenvalues -- 3.04987 3.06125 3.07096 3.08367 3.09779 Alpha virt. eigenvalues -- 3.11059 3.12209 3.13184 3.14770 3.15825 Alpha virt. eigenvalues -- 3.16249 3.18478 3.18932 3.20791 3.22283 Alpha virt. eigenvalues -- 3.23749 3.24672 3.25215 3.25871 3.26900 Alpha virt. eigenvalues -- 3.27929 3.28734 3.29748 3.31512 3.32085 Alpha virt. eigenvalues -- 3.33356 3.34650 3.36698 3.38296 3.39094 Alpha virt. eigenvalues -- 3.39843 3.42217 3.43153 3.44330 3.45033 Alpha virt. eigenvalues -- 3.45420 3.46480 3.49710 3.52774 3.53558 Alpha virt. eigenvalues -- 3.56590 3.57094 3.58581 3.61616 3.62954 Alpha virt. eigenvalues -- 3.68470 3.74405 3.75691 3.85046 3.87205 Alpha virt. eigenvalues -- 3.87461 3.87842 3.88385 3.90127 3.90687 Alpha virt. eigenvalues -- 3.92459 3.92784 3.93164 3.95184 3.96519 Alpha virt. eigenvalues -- 3.99171 4.05147 4.06641 4.09669 4.10845 Alpha virt. eigenvalues -- 4.12398 4.13179 4.15417 4.17951 4.19496 Alpha virt. eigenvalues -- 4.21938 4.23303 4.23878 4.27024 4.27311 Alpha virt. eigenvalues -- 4.29620 4.34749 4.38165 4.38731 4.43466 Alpha virt. eigenvalues -- 4.46277 4.56771 4.92932 5.02734 5.05596 Alpha virt. eigenvalues -- 5.13158 5.15580 5.17002 5.18997 5.22294 Alpha virt. eigenvalues -- 5.23883 5.25245 5.33762 5.39979 5.41373 Alpha virt. eigenvalues -- 5.46506 5.50625 5.53741 5.63853 5.67955 Alpha virt. eigenvalues -- 5.80557 5.84119 5.93837 5.97674 23.64150 Alpha virt. eigenvalues -- 23.74064 23.79208 23.80515 23.86328 23.91864 Alpha virt. eigenvalues -- 23.94535 23.95742 23.97560 24.02547 24.04129 Alpha virt. eigenvalues -- 24.04738 24.05415 24.06302 24.08158 24.08386 Alpha virt. eigenvalues -- 24.18707 24.23483 24.27709 24.32137 49.96435 Alpha virt. eigenvalues -- 50.06423 50.08314 50.08477 50.09607 50.12111 Alpha virt. eigenvalues -- 50.13935 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.037823 2 O -0.373794 3 C 0.060436 4 O -0.371432 5 C 0.052225 6 O -0.380006 7 C -0.064157 8 O -0.368752 9 C 0.010750 10 O -0.374654 11 C -0.244388 12 C -0.268537 13 C 0.119585 14 C 0.118098 15 C -0.243995 16 C -0.268074 17 H 0.152660 18 H 0.138528 19 H 0.160434 20 H 0.165998 21 H 0.151490 22 H 0.152409 23 H 0.134268 24 H 0.127143 25 H 0.132456 26 H 0.134354 27 H 0.135262 28 H 0.125582 29 H 0.133872 30 H 0.133434 31 H 0.125032 32 H 0.136519 33 H 0.131899 34 H 0.136122 35 O -0.286569 36 C -0.071133 37 C -0.229138 38 C 0.426770 39 O -0.400567 40 H 0.159937 41 C -0.054770 42 C -0.079386 43 C -0.092511 44 C -0.123706 45 H 0.134812 46 C -0.121907 47 H 0.141232 48 C -0.102105 49 H 0.136314 50 H 0.136549 51 H 0.138561 52 H 0.164843 53 H 0.174182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329011 2 O -0.373794 3 C 0.060436 4 O -0.371432 5 C 0.212658 6 O -0.380006 7 C 0.101841 8 O -0.368752 9 C 0.314650 10 O -0.374654 11 C 0.149479 12 C 0.126662 13 C 0.119585 14 C 0.118098 15 C 0.148343 16 C 0.136466 35 O -0.286569 36 C 0.088804 37 C 0.109887 38 C 0.426770 39 O -0.400567 41 C -0.054770 42 C 0.055425 43 C 0.048721 44 C 0.012608 46 C 0.014642 48 C 0.036456 APT charges: 1 1 C -0.545543 2 O -0.072424 3 C 0.190667 4 O -0.195699 5 C -0.312280 6 O -0.168175 7 C -0.563617 8 O -0.154486 9 C -1.027779 10 O -0.253203 11 C -1.228783 12 C -1.373139 13 C -0.138835 14 C -0.087323 15 C -1.581585 16 C -1.213902 17 H 0.248604 18 H 0.341659 19 H 0.531568 20 H 0.689237 21 H 0.534172 22 H 0.553716 23 H 0.549229 24 H -0.009714 25 H 0.784237 26 H 0.584362 27 H 0.800221 28 H 0.148942 29 H 0.665185 30 H 0.724577 31 H 0.254090 32 H 0.656694 33 H -0.076662 34 H 0.757169 35 O -0.169923 36 C -0.194729 37 C -0.659314 38 C 0.006233 39 O -0.156363 40 H 0.185414 41 C -0.375809 42 C -0.478188 43 C -0.481773 44 C -0.582540 45 H 0.233355 46 C -0.590334 47 H 0.186206 48 C -0.783321 49 H 0.916815 50 H 0.891052 51 H 1.261108 52 H 0.565042 53 H 0.215890 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044720 2 O -0.072424 3 C 0.190667 4 O -0.195699 5 C 0.219289 6 O -0.168175 7 C 0.125620 8 O -0.154486 9 C 0.060108 10 O -0.253203 11 C 0.094969 12 C 0.160386 13 C -0.138835 14 C -0.087323 15 C 0.062266 16 C 0.123299 35 O -0.169923 36 C -0.009315 37 C 0.121619 38 C 0.006233 39 O -0.156363 41 C -0.375809 42 C -0.244833 43 C -0.295566 44 C 0.334275 46 C 0.300718 48 C 0.477787 Electronic spatial extent (au): = 9780.9570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0868 Y= -0.7517 Z= -5.6327 Tot= 5.6833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.9117 YY= -143.5259 ZZ= -168.1924 XY= -4.2301 XZ= 3.2707 YZ= -7.5964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9649 YY= 2.3508 ZZ= -22.3157 XY= -4.2301 XZ= 3.2707 YZ= -7.5964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.1777 YYY= 9.6231 ZZZ= -21.3182 XYY= -43.7806 XXY= -14.9773 XXZ= 12.6076 XZZ= -4.1343 YZZ= 10.6719 YYZ= 5.7662 XYZ= -22.9468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6019.3193 YYYY= -4564.5545 ZZZZ= -1106.4952 XXXY= 71.1903 XXXZ= 132.3035 YYYX= 8.3528 YYYZ= -60.0357 ZZZX= 29.1972 ZZZY= -14.3262 XXYY= -1907.0945 XXZZ= -1336.9567 YYZZ= -1004.6414 XXYZ= -131.1557 YYXZ= 33.9426 ZZXY= -9.4940 N-N= 2.819994532310D+03 E-N=-8.690778968590D+03 KE= 1.299485985274D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 320.250 -10.193 269.583 -28.431 12.055 285.541 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 0.000100363 0.000036401 0.000007822 2 8 -0.000189073 0.000001955 -0.000076794 3 6 0.000057363 -0.000004136 -0.000075682 4 8 0.000167144 -0.000035802 -0.000056203 5 6 -0.000075899 0.000017915 0.000013810 6 8 0.000184277 -0.000250595 0.000263433 7 6 0.000007908 0.000150093 0.000072299 8 8 0.000128103 0.000218320 -0.000114928 9 6 0.000109889 -0.000086917 -0.000030189 10 8 0.000006852 -0.000047042 0.000082885 11 6 -0.000095103 -0.000140342 0.000064659 12 6 -0.000009491 0.000001962 -0.000028721 13 6 0.000014874 -0.000111924 0.000007908 14 6 -0.000094414 -0.000134924 0.000015727 15 6 0.000160273 -0.000125550 0.000897565 16 6 -0.000188699 -0.000434351 0.001737933 17 1 -0.000030206 -0.000015977 -0.000098050 18 1 -0.000087010 -0.000010776 0.000158264 19 1 -0.000082754 -0.000052974 -0.000074060 20 1 -0.000074928 0.000045869 -0.000028317 21 1 -0.000035391 -0.000014617 0.000052104 22 1 0.000135972 0.000030435 -0.000013093 23 1 0.000320575 0.000103811 0.000118599 24 1 -0.000031773 -0.000001163 0.000034658 25 1 -0.000114525 0.000171731 0.000070539 26 1 0.000111401 -0.000004882 0.000033066 27 1 -0.000044695 0.000040949 -0.000004107 28 1 -0.000027297 -0.000004635 -0.000122084 29 1 0.000036582 -0.000153784 -0.000115082 30 1 -0.000497080 0.000553140 -0.000973015 31 1 -0.000244147 -0.000385537 0.000103755 32 1 0.000220359 -0.000326218 -0.000384336 33 1 0.000915170 0.000023131 -0.000140316 34 1 -0.000720066 0.001023394 -0.001383491 35 8 0.000199749 0.000095007 -0.000037439 36 6 -0.000734316 0.000344672 0.000246989 37 6 -0.000239822 -0.000424615 -0.000218683 38 6 0.000023644 0.000011065 -0.000126081 39 8 -0.000020890 -0.000028163 0.000207593 40 1 -0.000187022 -0.000072812 -0.000131146 41 6 0.000440275 -0.000226623 -0.000046884 42 6 0.000539953 -0.000166720 -0.000096995 43 6 0.000327267 -0.000125615 -0.000124951 44 6 0.000202744 -0.000214231 -0.000163018 45 1 -0.000220019 0.000253621 0.000254712 46 6 0.000114536 -0.000391312 -0.000370324 47 1 -0.000014810 -0.000032862 -0.000059105 48 6 0.000467869 0.000179967 0.000249396 49 1 -0.000000978 0.000074982 0.000070534 50 1 -0.000433327 0.000371556 0.000241819 51 1 -0.000792940 0.000137837 -0.000072731 52 1 0.000065914 0.000158519 0.000140105 53 1 0.000227619 -0.000021232 0.000019652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737933 RMS 0.000309358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15703 0.00009 0.00016 0.00024 0.00038 Eigenvalues --- 0.00048 0.00076 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00553 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01117 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01961 0.02176 0.02486 Eigenvalues --- 0.02717 0.03005 0.03055 0.03212 0.03351 Eigenvalues --- 0.03423 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05332 0.05541 Eigenvalues --- 0.05569 0.05654 0.05833 0.05944 0.06014 Eigenvalues --- 0.06179 0.06310 0.06724 0.06796 0.06871 Eigenvalues --- 0.07141 0.07392 0.07526 0.08063 0.08267 Eigenvalues --- 0.09032 0.09464 0.09544 0.09852 0.10295 Eigenvalues --- 0.10317 0.10484 0.10657 0.10729 0.11342 Eigenvalues --- 0.11467 0.11618 0.11984 0.12506 0.12531 Eigenvalues --- 0.13214 0.13496 0.13943 0.14821 0.15359 Eigenvalues --- 0.15614 0.17009 0.17448 0.18361 0.18480 Eigenvalues --- 0.19172 0.19762 0.20694 0.20731 0.21510 Eigenvalues --- 0.21985 0.22291 0.23120 0.23652 0.24535 Eigenvalues --- 0.24862 0.26406 0.27633 0.30716 0.32682 Eigenvalues --- 0.33282 0.36555 0.36965 0.38522 0.41620 Eigenvalues --- 0.45297 0.45452 0.47295 0.49336 0.49498 Eigenvalues --- 0.52444 0.54320 0.56753 0.57293 0.57994 Eigenvalues --- 0.60560 0.62260 0.62930 0.63363 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73505 0.75218 Eigenvalues --- 0.76194 0.78938 0.79043 0.79655 0.80423 Eigenvalues --- 0.81271 0.83107 0.83657 0.83828 0.84845 Eigenvalues --- 0.85354 0.85851 0.85979 0.86455 0.88299 Eigenvalues --- 0.89160 0.89723 0.91339 0.92848 0.93759 Eigenvalues --- 1.00042 1.01757 1.03254 1.10861 1.14006 Eigenvalues --- 1.28402 1.30714 1.33351 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67134 -0.38738 -0.34445 0.22270 0.20823 Y37 X35 X37 Z38 X38 1 0.20104 -0.19728 0.17187 -0.16756 -0.11550 RFO step: Lambda0=6.959058774D-08 Lambda=-8.63652268D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 TrRot= -0.001053 0.000467 0.001017 1.018066 -0.000449 -1.017979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.85112 0.00010 0.00000 0.00661 0.00527 -1.84584 Y1 3.58959 0.00004 0.00000 0.01741 0.01776 3.60736 Z1 -0.16480 0.00001 0.00000 0.03052 0.03249 -0.13231 X2 -1.41443 -0.00019 0.00000 0.00709 0.00575 -1.40868 Y2 6.07091 0.00000 0.00000 0.01846 0.01920 6.09011 Z2 -1.05591 -0.00008 0.00000 0.03347 0.03649 -1.01942 X3 0.79490 0.00006 0.00000 0.00520 0.00391 0.79881 Y3 2.43635 0.00000 0.00000 0.00963 0.01012 2.44646 Z3 0.10844 -0.00008 0.00000 0.01145 0.01359 0.12203 X4 2.44667 0.00017 0.00000 0.00673 0.00541 2.45208 Y4 4.41167 -0.00004 0.00000 0.00431 0.00518 4.41685 Z4 -0.49345 -0.00006 0.00000 -0.00177 0.00152 -0.49193 X5 4.07461 -0.00008 0.00000 -0.01560 -0.01628 4.05834 Y5 -0.71113 0.00002 0.00000 -0.00510 -0.00378 -0.71491 Z5 -1.31786 0.00001 0.00000 -0.00733 -0.00562 -1.32348 X6 4.34800 0.00018 0.00000 -0.03791 -0.03819 4.30981 Y6 -3.25051 -0.00025 0.00000 -0.01203 -0.01039 -3.26090 Z6 -2.09873 0.00026 0.00000 0.00649 0.00727 -2.09145 X7 5.04522 0.00001 0.00000 0.00959 0.00826 5.05348 Y7 -0.69035 0.00015 0.00000 0.00683 0.00720 -0.68315 Z7 1.43471 0.00007 0.00000 -0.01519 -0.01324 1.42147 X8 4.86605 0.00013 0.00000 0.01526 0.01399 4.88004 Y8 -3.28094 0.00022 0.00000 0.01055 0.01063 -3.27031 Z8 2.12141 -0.00011 0.00000 -0.00141 -0.00050 2.12091 X9 3.65730 0.00011 0.00000 0.02542 0.02351 3.68081 Y9 1.04467 -0.00009 0.00000 0.01113 0.01067 1.05534 Z9 3.26235 -0.00003 0.00000 -0.00773 -0.00544 3.25691 X10 1.10553 0.00001 0.00000 0.02041 0.01860 1.12413 Y10 1.56214 -0.00005 0.00000 0.00974 0.00930 1.57144 Z10 2.61061 0.00008 0.00000 0.00999 0.01187 2.62248 X11 1.17951 -0.00010 0.00000 0.04276 0.04048 1.21999 Y11 7.81218 -0.00014 0.00000 0.00638 0.00607 7.81825 Z11 2.30101 0.00006 0.00000 0.01332 0.01762 2.31863 X12 2.13223 -0.00001 0.00000 0.00493 0.00369 2.13592 Y12 8.51332 0.00000 0.00000 0.00706 0.00860 8.52193 Z12 -2.34595 -0.00003 0.00000 0.00482 0.00960 -2.33635 X13 1.07610 0.00001 0.00000 0.01584 0.01428 1.09039 Y13 6.74469 -0.00011 0.00000 0.00890 0.00960 6.75429 Z13 -0.36988 0.00001 0.00000 0.01270 0.01655 -0.35333 X14 5.52752 -0.00009 0.00000 -0.01407 -0.01470 5.51282 Y14 -4.63308 -0.00013 0.00000 -0.00201 -0.00103 -4.63410 Z14 -0.10019 0.00002 0.00000 -0.00223 -0.00169 -0.10187 X15 8.38907 0.00016 0.00000 -0.02016 -0.02068 8.36838 Y15 -4.69371 -0.00013 0.00000 -0.00591 -0.00451 -4.69822 Z15 -0.49252 0.00090 0.00000 -0.03843 -0.03724 -0.52975 X16 4.43913 -0.00019 0.00000 -0.01290 -0.01333 4.42580 Y16 -7.27467 -0.00043 0.00000 -0.00032 0.00051 -7.27415 Z16 0.01785 0.00174 0.00000 0.02705 0.02633 0.04417 X17 -2.99200 -0.00003 0.00000 -0.00451 -0.00543 -2.99744 Y17 2.57911 -0.00002 0.00000 0.02363 0.02442 2.60352 Z17 -1.54398 -0.00010 0.00000 0.03477 0.03607 -1.50791 X18 -2.79287 -0.00009 0.00000 0.01795 0.01618 -2.77669 Y18 3.58891 -0.00001 0.00000 0.01583 0.01540 3.60432 Z18 1.67572 0.00016 0.00000 0.03670 0.03845 1.71416 X19 5.24078 -0.00008 0.00000 -0.01871 -0.01922 5.22157 Y19 0.53503 -0.00005 0.00000 -0.01990 -0.01802 0.51701 Z19 -2.48539 -0.00007 0.00000 -0.02615 -0.02370 -2.50909 X20 7.03511 -0.00007 0.00000 0.00949 0.00811 7.04322 Y20 -0.12636 0.00005 0.00000 0.00779 0.00833 -0.11804 Z20 1.46034 -0.00003 0.00000 -0.03622 -0.03359 1.42675 X21 3.61270 -0.00004 0.00000 0.03874 0.03647 3.64917 Y21 0.17157 -0.00001 0.00000 0.01402 0.01285 0.18442 Z21 5.12626 0.00005 0.00000 -0.00597 -0.00402 5.12223 X22 4.69049 0.00014 0.00000 0.02739 0.02530 4.71579 Y22 2.82747 0.00003 0.00000 0.01091 0.01049 2.83797 Z22 3.39062 -0.00001 0.00000 -0.01855 -0.01534 3.37528 X23 3.13409 0.00032 0.00000 0.04894 0.04650 3.18059 Y23 8.21205 0.00010 0.00000 0.00172 0.00139 8.21344 Z23 2.82254 0.00012 0.00000 -0.00342 0.00149 2.82404 X24 0.40494 -0.00003 0.00000 0.05116 0.04868 0.45362 Y24 6.45979 0.00000 0.00000 0.00708 0.00618 6.46597 Z24 3.65209 0.00003 0.00000 0.01895 0.02255 3.67464 X25 0.09069 -0.00011 0.00000 0.04748 0.04502 0.13571 Y25 9.56101 0.00017 0.00000 0.00919 0.00874 9.56975 Z25 2.39678 0.00007 0.00000 0.02523 0.02993 2.42671 X26 4.09252 0.00011 0.00000 0.01212 0.01074 4.10325 Y26 8.97996 0.00000 0.00000 -0.00443 -0.00287 8.97709 Z26 -1.90989 0.00003 0.00000 -0.01409 -0.00867 -1.91856 X27 1.03086 -0.00004 0.00000 0.01367 0.01228 1.04314 Y27 10.25621 0.00004 0.00000 0.01305 0.01452 10.27072 Z27 -2.38631 0.00000 0.00000 0.01928 0.02447 -2.36184 X28 2.03870 -0.00003 0.00000 -0.01895 -0.01967 2.01903 Y28 7.60147 0.00000 0.00000 0.01118 0.01343 7.61490 Z28 -4.19147 -0.00012 0.00000 0.00374 0.00814 -4.18333 X29 8.81844 0.00004 0.00000 -0.04278 -0.04280 8.77564 Y29 -5.74866 -0.00015 0.00000 -0.01170 -0.00961 -5.75827 Z29 -2.21116 -0.00012 0.00000 -0.04093 -0.04004 -2.25121 X30 9.29889 -0.00050 0.00000 -0.00086 -0.00167 9.29721 Y30 -5.63013 0.00055 0.00000 -0.00050 0.00037 -5.62976 Z30 1.10965 -0.00097 0.00000 -0.04950 -0.04844 1.06121 X31 9.18116 -0.00024 0.00000 -0.02236 -0.02299 9.15816 Y31 -2.80018 -0.00039 0.00000 -0.00755 -0.00600 -2.80619 Z31 -0.69664 0.00010 0.00000 -0.05338 -0.05128 -0.74792 X32 4.82694 0.00022 0.00000 -0.02066 -0.02059 4.80635 Y32 -8.25472 -0.00033 0.00000 -0.01836 -0.01682 -8.27154 Z32 -1.75246 -0.00038 0.00000 0.03406 0.03305 -1.71941 X33 2.40403 0.00092 0.00000 -0.00937 -0.00988 2.39415 Y33 -7.22518 0.00002 0.00000 0.00200 0.00254 -7.22264 Z33 0.31625 -0.00014 0.00000 0.03752 0.03634 0.35259 X34 5.32323 -0.00072 0.00000 -0.00473 -0.00544 5.31779 Y34 -8.32982 0.00102 0.00000 0.01755 0.01787 -8.31195 Z34 1.56084 -0.00138 0.00000 0.02938 0.02847 1.58931 X35 -0.63733 0.00020 0.00000 -0.01887 -0.01939 -0.65672 Y35 -1.52692 0.00010 0.00000 0.01391 0.01498 -1.51194 Z35 -1.74011 -0.00004 0.00000 0.01908 0.01936 -1.72075 X36 -3.11610 -0.00073 0.00000 -0.01233 -0.01362 -3.12972 Y36 -2.34175 0.00034 0.00000 0.01147 0.01095 -2.33080 Z36 1.88584 0.00025 0.00000 0.00832 0.00771 1.89355 X37 -1.25784 -0.00024 0.00000 -0.00213 -0.00312 -1.26096 Y37 -3.96358 -0.00042 0.00000 0.01418 0.01409 -3.94949 Z37 1.15231 -0.00022 0.00000 0.02696 0.02617 1.17847 X38 1.35359 0.00002 0.00000 -0.01323 -0.01391 1.33968 Y38 0.24098 0.00001 0.00000 0.00762 0.00885 0.24983 Z38 -1.69763 -0.00013 0.00000 0.00837 0.00980 -1.68783 X39 0.66419 -0.00002 0.00000 -0.02575 -0.02588 0.63831 Y39 0.53614 -0.00003 0.00000 0.01075 0.01284 0.54898 Z39 -4.11070 0.00021 0.00000 0.01271 0.01409 -4.09661 X40 -2.59132 -0.00019 0.00000 -0.02616 -0.02790 -2.61922 Y40 -0.89061 -0.00007 0.00000 0.02318 0.02219 -0.86843 Z40 3.23778 -0.00013 0.00000 0.00071 0.00078 3.23856 X41 -5.70866 0.00044 0.00000 -0.00678 -0.00787 -5.71653 Y41 -2.26316 -0.00023 0.00000 -0.00718 -0.00758 -2.27074 Z41 0.98169 -0.00005 0.00000 -0.00670 -0.00789 0.97380 X42 -6.62278 0.00054 0.00000 0.00728 0.00678 -6.61600 Y42 -3.88694 -0.00017 0.00000 -0.03304 -0.03281 -3.91975 Z42 -0.90381 -0.00010 0.00000 0.00909 0.00705 -0.89676 X43 -7.34676 0.00033 0.00000 -0.01650 -0.01798 -7.36474 Y43 -0.45329 -0.00013 0.00000 0.00188 0.00095 -0.45234 Z43 2.01027 -0.00012 0.00000 -0.03899 -0.03988 1.97038 X44 -9.10106 0.00020 0.00000 0.01089 0.01058 -9.09048 Y44 -3.70072 -0.00021 0.00000 -0.04939 -0.04905 -3.74977 Z44 -1.72305 -0.00016 0.00000 -0.00608 -0.00864 -1.73169 X45 -5.38754 -0.00022 0.00000 0.01370 0.01351 -5.37403 Y45 -5.28557 0.00025 0.00000 -0.04205 -0.04139 -5.32696 Z45 -1.74891 0.00025 0.00000 0.03549 0.03320 -1.71571 X46 -9.83038 0.00011 0.00000 -0.01340 -0.01469 -9.84507 Y46 -0.27478 -0.00039 0.00000 -0.01457 -0.01540 -0.29018 Z46 1.19244 -0.00037 0.00000 -0.05335 -0.05476 1.13768 X47 -6.65528 -0.00001 0.00000 -0.02738 -0.02931 -6.68460 Y47 0.81484 -0.00003 0.00000 0.02221 0.02079 0.83563 Z47 3.46551 -0.00006 0.00000 -0.05170 -0.05194 3.41357 X48 -10.71019 0.00047 0.00000 0.00003 -0.00069 -10.71088 Y48 -1.89798 0.00018 0.00000 -0.04032 -0.04051 -1.93849 Z48 -0.67782 0.00025 0.00000 -0.03678 -0.03903 -0.71685 X49 -9.78614 0.00000 0.00000 0.02105 0.02118 -9.76496 Y49 -4.95952 0.00007 0.00000 -0.06984 -0.06901 -5.02853 Z49 -3.18595 0.00007 0.00000 0.00703 0.00382 -3.18213 X50 -11.07459 -0.00043 0.00000 -0.02240 -0.02401 -11.09859 Y50 1.13155 0.00037 0.00000 -0.00775 -0.00898 1.12257 Z50 2.00445 0.00024 0.00000 -0.07592 -0.07710 1.92735 X51 -12.64451 -0.00079 0.00000 0.00039 -0.00018 -12.64469 Y51 -1.75951 0.00014 0.00000 -0.05400 -0.05410 -1.81361 Z51 -1.33002 -0.00007 0.00000 -0.04555 -0.04821 -1.37823 X52 -1.63742 0.00007 0.00000 0.01031 0.00974 -1.62767 Y52 -5.58110 0.00016 0.00000 0.00664 0.00697 -5.57413 Z52 -0.04145 0.00014 0.00000 0.03408 0.03258 -0.00887 X53 0.56291 0.00023 0.00000 -0.00359 -0.00481 0.55810 Y53 -3.88733 -0.00002 0.00000 0.02816 0.02787 -3.85946 Z53 2.07926 0.00002 0.00000 0.02977 0.02944 2.10870 Item Value Threshold Converged? Maximum Force 0.001738 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.077096 0.001800 NO RMS Displacement 0.023729 0.001200 NO Predicted change in Energy=-4.370584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953814 1.919443 0.073085 2 8 0 0.708325 3.229493 0.545855 3 6 0 -0.438769 1.289273 -0.059829 4 8 0 -1.324932 2.321074 0.269198 5 6 0 -2.142519 -0.405118 0.705194 6 8 0 -2.259129 -1.754712 1.108961 7 6 0 -2.672442 -0.391301 -0.746195 8 8 0 -2.565647 -1.758419 -1.119478 9 6 0 -1.958850 0.539081 -1.717039 10 8 0 -0.608436 0.827098 -1.383633 11 6 0 -0.697021 4.131608 -1.215591 12 6 0 -1.180625 4.493087 1.249550 13 6 0 -0.618859 3.566395 0.196978 14 6 0 -2.889575 -2.486443 0.055923 15 6 0 -4.399688 -2.538327 0.285520 16 6 0 -2.298413 -3.876584 -0.025613 17 1 0 1.570891 1.393768 0.798558 18 1 0 1.444258 1.925618 -0.905086 19 1 0 -2.764203 0.238283 1.335319 20 1 0 -3.728755 -0.104445 -0.746084 21 1 0 -1.938926 0.080543 -2.705151 22 1 0 -2.517542 1.476141 -1.776462 23 1 0 -1.737452 4.329292 -1.480359 24 1 0 -0.284788 3.422283 -1.935573 25 1 0 -0.134122 5.065155 -1.272016 26 1 0 -2.224886 4.722367 1.031227 27 1 0 -0.613058 5.425104 1.263797 28 1 0 -1.111099 4.011770 2.225758 29 1 0 -4.606721 -3.103680 1.195724 30 1 0 -4.887302 -3.035129 -0.556386 31 1 0 -4.828914 -1.542255 0.404031 32 1 0 -2.491645 -4.408660 0.906922 33 1 0 -1.224050 -3.836543 -0.191070 34 1 0 -2.765828 -4.429437 -0.843435 35 8 0 0.357742 -0.798455 0.909144 36 6 0 1.667157 -1.212532 -1.007198 37 6 0 0.689047 -2.081290 -0.628523 38 6 0 -0.709450 0.121592 0.896007 39 8 0 -0.337383 0.281452 2.170222 40 1 0 1.386537 -0.440334 -1.716693 41 6 0 3.036635 -1.165959 -0.523363 42 6 0 3.524821 -2.035126 0.463582 43 6 0 3.896499 -0.192559 -1.050526 44 6 0 4.834088 -1.930987 0.902787 45 1 0 2.877189 -2.788267 0.896751 46 6 0 5.208909 -0.092516 -0.612513 47 1 0 3.527071 0.486428 -1.811977 48 6 0 5.679261 -0.961502 0.365988 49 1 0 5.200473 -2.605141 1.668095 50 1 0 5.862649 0.663588 -1.030200 51 1 0 6.702515 -0.884336 0.713917 52 1 0 0.894391 -2.940048 -0.002488 53 1 0 -0.275116 -2.043727 -1.118606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2334210 0.1709804 0.1147427 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2819.6023124764 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2819.5522290478 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.72D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000709 -0.000885 -0.005709 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 33027372. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2187 1558. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 3233 1097. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11871916 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000035168 -0.000016613 0.000009604 2 8 -0.000028173 0.000017395 -0.000006650 3 6 0.000035127 -0.000002976 -0.000014625 4 8 -0.000003098 0.000003315 0.000001072 5 6 -0.000003941 0.000009612 -0.000001256 6 8 0.000083626 -0.000014761 0.000170161 7 6 0.000010009 0.000044095 0.000003864 8 8 0.000056417 0.000049444 -0.000112479 9 6 0.000025246 -0.000024141 -0.000021782 10 8 0.000017429 -0.000016238 0.000008685 11 6 -0.000011440 -0.000046505 0.000000565 12 6 0.000014599 0.000006435 -0.000019815 13 6 0.000009150 -0.000029653 0.000014095 14 6 -0.000019655 -0.000049929 0.000003098 15 6 0.000003993 -0.000065768 0.000253373 16 6 -0.000025810 -0.000128615 0.000475387 17 1 0.000002965 0.000005106 -0.000006614 18 1 -0.000004712 0.000003945 0.000028132 19 1 -0.000057844 -0.000049048 0.000002361 20 1 -0.000052967 -0.000014648 -0.000016682 21 1 -0.000007286 -0.000000555 -0.000002982 22 1 0.000032612 0.000002288 -0.000005318 23 1 0.000068524 0.000024672 0.000028243 24 1 0.000002514 0.000009776 0.000003686 25 1 -0.000018693 0.000037831 0.000020501 26 1 -0.000010034 -0.000009205 0.000001203 27 1 0.000008892 -0.000005621 -0.000001078 28 1 -0.000004640 0.000022935 0.000013367 29 1 -0.000002262 -0.000027480 0.000004070 30 1 -0.000150276 0.000171201 -0.000316997 31 1 -0.000098360 -0.000105670 0.000025760 32 1 0.000058583 -0.000073690 -0.000076845 33 1 0.000269487 0.000003723 -0.000040030 34 1 -0.000206736 0.000307158 -0.000408161 35 8 0.000057065 0.000006295 -0.000025699 36 6 -0.000213889 0.000092249 0.000065481 37 6 -0.000097974 -0.000125019 -0.000044266 38 6 0.000008289 -0.000001693 -0.000045656 39 8 0.000000749 0.000005918 0.000077184 40 1 -0.000055668 -0.000028896 -0.000048146 41 6 0.000080065 -0.000055617 -0.000025822 42 6 0.000176136 -0.000015532 -0.000001793 43 6 0.000109138 -0.000070105 -0.000055486 44 6 0.000032222 -0.000028935 -0.000029698 45 1 -0.000092117 0.000118678 0.000115277 46 6 0.000024230 -0.000149416 -0.000152957 47 1 -0.000017989 -0.000047519 -0.000064822 48 6 0.000186665 0.000041096 0.000081429 49 1 0.000017284 0.000058474 0.000066289 50 1 -0.000092390 0.000062537 0.000041177 51 1 -0.000202096 0.000034643 -0.000014891 52 1 0.000002916 0.000081518 0.000049743 53 1 0.000048949 -0.000016494 -0.000003260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475387 RMS 0.000092023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.15703 0.00010 0.00016 0.00024 0.00039 Eigenvalues --- 0.00048 0.00076 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01117 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01961 0.02176 0.02486 Eigenvalues --- 0.02716 0.03005 0.03055 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05332 0.05541 Eigenvalues --- 0.05569 0.05654 0.05833 0.05944 0.06015 Eigenvalues --- 0.06179 0.06310 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07393 0.07527 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09851 0.10295 Eigenvalues --- 0.10318 0.10484 0.10657 0.10729 0.11342 Eigenvalues --- 0.11467 0.11617 0.11984 0.12506 0.12531 Eigenvalues --- 0.13214 0.13496 0.13942 0.14820 0.15360 Eigenvalues --- 0.15615 0.17009 0.17449 0.18361 0.18480 Eigenvalues --- 0.19173 0.19761 0.20694 0.20731 0.21509 Eigenvalues --- 0.21986 0.22290 0.23119 0.23652 0.24536 Eigenvalues --- 0.24862 0.26406 0.27632 0.30716 0.32681 Eigenvalues --- 0.33282 0.36553 0.36965 0.38522 0.41622 Eigenvalues --- 0.45300 0.45451 0.47295 0.49335 0.49498 Eigenvalues --- 0.52444 0.54319 0.56753 0.57293 0.57995 Eigenvalues --- 0.60560 0.62261 0.62930 0.63361 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73504 0.75218 Eigenvalues --- 0.76194 0.78945 0.79043 0.79653 0.80424 Eigenvalues --- 0.81272 0.83103 0.83655 0.83829 0.84847 Eigenvalues --- 0.85354 0.85850 0.85980 0.86455 0.88300 Eigenvalues --- 0.89160 0.89723 0.91339 0.92847 0.93759 Eigenvalues --- 1.00041 1.01758 1.03255 1.10863 1.14006 Eigenvalues --- 1.28402 1.30714 1.33350 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67133 -0.38740 -0.34445 0.22266 0.20829 Y37 X35 X37 Z38 X38 1 0.20104 -0.19725 0.17186 -0.16754 -0.11548 RFO step: Lambda0=1.181576738D-08 Lambda=-1.84601617D-05. Linear search not attempted -- option 19 set. TrRot= -0.001138 0.000491 0.000911 1.091463 -0.000425 -1.091374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84584 0.00004 0.00000 0.00805 0.00660 -1.83924 Y1 3.60736 -0.00002 0.00000 0.02176 0.02213 3.62948 Z1 -0.13231 0.00001 0.00000 0.02603 0.02795 -0.10437 X2 -1.40868 -0.00003 0.00000 0.01302 0.01153 -1.39714 Y2 6.09011 0.00002 0.00000 0.02116 0.02190 6.11201 Z2 -1.01942 -0.00001 0.00000 0.02653 0.02947 -0.98995 X3 0.79881 0.00004 0.00000 0.00461 0.00322 0.80203 Y3 2.44646 0.00000 0.00000 0.01082 0.01133 2.45779 Z3 0.12203 -0.00001 0.00000 0.01097 0.01297 0.13500 X4 2.45208 0.00000 0.00000 0.00925 0.00781 2.45990 Y4 4.41685 0.00000 0.00000 0.00429 0.00519 4.42204 Z4 -0.49193 0.00000 0.00000 0.00270 0.00576 -0.48617 X5 4.05834 0.00000 0.00000 -0.01487 -0.01568 4.04266 Y5 -0.71491 0.00001 0.00000 -0.00271 -0.00136 -0.71627 Z5 -1.32348 0.00000 0.00000 -0.00467 -0.00323 -1.32672 X6 4.30981 0.00008 0.00000 -0.03450 -0.03494 4.27488 Y6 -3.26090 -0.00001 0.00000 -0.00764 -0.00598 -3.26688 Z6 -2.09145 0.00017 0.00000 0.00489 0.00541 -2.08604 X7 5.05348 0.00001 0.00000 0.00464 0.00329 5.05677 Y7 -0.68315 0.00004 0.00000 0.00416 0.00457 -0.67858 Z7 1.42147 0.00000 0.00000 -0.01077 -0.00912 1.41235 X8 4.88004 0.00006 0.00000 0.00966 0.00839 4.88844 Y8 -3.27031 0.00005 0.00000 0.00642 0.00655 -3.26376 Z8 2.12091 -0.00011 0.00000 -0.00222 -0.00158 2.11933 X9 3.68081 0.00003 0.00000 0.01690 0.01503 3.69583 Y9 1.05534 -0.00002 0.00000 0.00624 0.00583 1.06117 Z9 3.25691 -0.00002 0.00000 -0.00366 -0.00163 3.25529 X10 1.12413 0.00002 0.00000 0.01405 0.01226 1.13639 Y10 1.57144 -0.00002 0.00000 0.00847 0.00807 1.57952 Z10 2.62248 0.00001 0.00000 0.00905 0.01078 2.63327 X11 1.21999 -0.00001 0.00000 0.04161 0.03932 1.25931 Y11 7.81825 -0.00005 0.00000 0.00917 0.00889 7.82714 Z11 2.31863 0.00000 0.00000 0.01125 0.01536 2.33399 X12 2.13592 0.00001 0.00000 0.01611 0.01467 2.15059 Y12 8.52193 0.00001 0.00000 0.00600 0.00756 8.52949 Z12 -2.33635 -0.00002 0.00000 0.00568 0.01023 -2.32612 X13 1.09039 0.00001 0.00000 0.02023 0.01856 1.10895 Y13 6.75429 -0.00003 0.00000 0.01011 0.01083 6.76511 Z13 -0.35333 0.00001 0.00000 0.01166 0.01534 -0.33799 X14 5.51282 -0.00002 0.00000 -0.01329 -0.01399 5.49883 Y14 -4.63410 -0.00005 0.00000 -0.00085 0.00017 -4.63393 Z14 -0.10187 0.00000 0.00000 -0.00406 -0.00382 -0.10569 X15 8.36838 0.00000 0.00000 -0.01825 -0.01886 8.34953 Y15 -4.69822 -0.00007 0.00000 -0.00082 0.00063 -4.69759 Z15 -0.52975 0.00025 0.00000 -0.03475 -0.03397 -0.56372 X16 4.42580 -0.00003 0.00000 -0.01056 -0.01107 4.41474 Y16 -7.27415 -0.00013 0.00000 -0.00041 0.00046 -7.27370 Z16 0.04417 0.00048 0.00000 0.01748 0.01652 0.06069 X17 -2.99744 0.00000 0.00000 -0.00363 -0.00471 -3.00215 Y17 2.60352 0.00001 0.00000 0.02798 0.02876 2.63228 Z17 -1.50791 -0.00001 0.00000 0.03108 0.03240 -1.47551 X18 -2.77669 0.00000 0.00000 0.01845 0.01665 -2.76004 Y18 3.60432 0.00000 0.00000 0.02398 0.02357 3.62788 Z18 1.71416 0.00003 0.00000 0.03139 0.03313 1.74729 X19 5.22157 -0.00006 0.00000 -0.01595 -0.01664 5.20493 Y19 0.51701 -0.00005 0.00000 -0.01450 -0.01259 0.50441 Z19 -2.50909 0.00000 0.00000 -0.01796 -0.01584 -2.52493 X20 7.04322 -0.00005 0.00000 0.00452 0.00312 7.04634 Y20 -0.11804 -0.00001 0.00000 0.00449 0.00508 -0.11296 Z20 1.42675 -0.00002 0.00000 -0.02677 -0.02452 1.40224 X21 3.64917 -0.00001 0.00000 0.02529 0.02313 3.67230 Y21 0.18442 0.00000 0.00000 0.00590 0.00479 0.18921 Z21 5.12223 0.00000 0.00000 -0.00367 -0.00197 5.12027 X22 4.71579 0.00003 0.00000 0.01948 0.01743 4.73322 Y22 2.83797 0.00000 0.00000 0.00507 0.00472 2.84268 Z22 3.37528 -0.00001 0.00000 -0.00875 -0.00584 3.36944 X23 3.18059 0.00007 0.00000 0.04671 0.04429 3.22488 Y23 8.21344 0.00002 0.00000 0.00125 0.00097 8.21440 Z23 2.82404 0.00003 0.00000 -0.00107 0.00357 2.82761 X24 0.45362 0.00000 0.00000 0.04459 0.04216 0.49577 Y24 6.46597 0.00001 0.00000 0.01227 0.01142 6.47739 Z24 3.67464 0.00000 0.00000 0.01604 0.01949 3.69412 X25 0.13571 -0.00002 0.00000 0.04943 0.04696 0.18267 Y25 9.56975 0.00004 0.00000 0.01375 0.01334 9.58309 Z25 2.42671 0.00002 0.00000 0.01877 0.02332 2.45003 X26 4.10325 -0.00001 0.00000 0.02157 0.02001 4.12327 Y26 8.97709 -0.00001 0.00000 -0.00518 -0.00360 8.97349 Z26 -1.91856 0.00000 0.00000 -0.00731 -0.00221 -1.92077 X27 1.04314 0.00001 0.00000 0.02552 0.02392 1.06706 Y27 10.27072 -0.00001 0.00000 0.01207 0.01354 10.28426 Z27 -2.36184 0.00000 0.00000 0.01457 0.01956 -2.34227 X28 2.01903 0.00000 0.00000 -0.00153 -0.00253 2.01649 Y28 7.61490 0.00002 0.00000 0.00817 0.01042 7.62531 Z28 -4.18333 0.00001 0.00000 0.00564 0.00982 -4.17351 X29 8.77564 0.00000 0.00000 -0.03637 -0.03654 8.73910 Y29 -5.75827 -0.00003 0.00000 -0.00672 -0.00459 -5.76286 Z29 -2.25121 0.00000 0.00000 -0.03560 -0.03514 -2.28635 X30 9.29721 -0.00015 0.00000 -0.00002 -0.00085 9.29636 Y30 -5.62976 0.00017 0.00000 0.00620 0.00714 -5.62262 Z30 1.06121 -0.00032 0.00000 -0.04253 -0.04191 1.01930 X31 9.15816 -0.00010 0.00000 -0.02269 -0.02342 9.13474 Y31 -2.80619 -0.00011 0.00000 -0.00100 0.00061 -2.80558 Z31 -0.74792 0.00003 0.00000 -0.05000 -0.04836 -0.79628 X32 4.80635 0.00006 0.00000 -0.02678 -0.02685 4.77950 Y32 -8.27154 -0.00007 0.00000 -0.00867 -0.00711 -8.27865 Z32 -1.71941 -0.00008 0.00000 0.01819 0.01692 -1.70249 X33 2.39415 0.00027 0.00000 -0.00686 -0.00743 2.38672 Y33 -7.22264 0.00000 0.00000 -0.00018 0.00038 -7.22226 Z33 0.35259 -0.00004 0.00000 0.03768 0.03634 0.38893 X34 5.31779 -0.00021 0.00000 0.00498 0.00427 5.32206 Y34 -8.31195 0.00031 0.00000 0.00851 0.00887 -8.30308 Z34 1.58931 -0.00041 0.00000 0.01249 0.01131 1.60062 X35 -0.65672 0.00006 0.00000 -0.01800 -0.01867 -0.67539 Y35 -1.51194 0.00001 0.00000 0.01648 0.01756 -1.49438 Z35 -1.72075 -0.00003 0.00000 0.01352 0.01374 -1.70701 X36 -3.12972 -0.00021 0.00000 -0.01171 -0.01302 -3.14274 Y36 -2.33080 0.00009 0.00000 0.01171 0.01120 -2.31960 Z36 1.89355 0.00007 0.00000 0.00448 0.00390 1.89745 X37 -1.26096 -0.00010 0.00000 -0.00290 -0.00392 -1.26489 Y37 -3.94949 -0.00013 0.00000 0.01489 0.01482 -3.93467 Z37 1.17847 -0.00004 0.00000 0.02003 0.01921 1.19768 X38 1.33968 0.00001 0.00000 -0.01212 -0.01295 1.32673 Y38 0.24983 0.00000 0.00000 0.00978 0.01102 0.26086 Z38 -1.68783 -0.00005 0.00000 0.00732 0.00859 -1.67924 X39 0.63831 0.00000 0.00000 -0.02107 -0.02145 0.61685 Y39 0.54898 0.00001 0.00000 0.01456 0.01665 0.56563 Z39 -4.09661 0.00008 0.00000 0.01064 0.01188 -4.08473 X40 -2.61922 -0.00006 0.00000 -0.02281 -0.02451 -2.64372 Y40 -0.86843 -0.00003 0.00000 0.02321 0.02224 -0.84619 Z40 3.23856 -0.00005 0.00000 -0.00375 -0.00368 3.23488 X41 -5.71653 0.00008 0.00000 -0.00866 -0.00978 -5.72631 Y41 -2.27074 -0.00006 0.00000 -0.00813 -0.00851 -2.27925 Z41 0.97380 -0.00003 0.00000 -0.00543 -0.00650 0.96730 X42 -6.61600 0.00018 0.00000 0.00161 0.00099 -6.61501 Y42 -3.91975 -0.00002 0.00000 -0.04055 -0.04031 -3.96006 Z42 -0.89676 0.00000 0.00000 0.01808 0.01620 -0.88056 X43 -7.36474 0.00011 0.00000 -0.01636 -0.01784 -7.38258 Y43 -0.45234 -0.00007 0.00000 0.00428 0.00339 -0.44895 Z43 1.97038 -0.00006 0.00000 -0.04091 -0.04161 1.92877 X44 -9.09048 0.00003 0.00000 0.00423 0.00377 -9.08671 Y44 -3.74977 -0.00003 0.00000 -0.05963 -0.05930 -3.80907 Z44 -1.73169 -0.00003 0.00000 0.00619 0.00388 -1.72781 X45 -5.37403 -0.00009 0.00000 0.00641 0.00608 -5.36794 Y45 -5.32696 0.00012 0.00000 -0.05302 -0.05238 -5.37934 Z45 -1.71571 0.00012 0.00000 0.04732 0.04516 -1.67055 X46 -9.84507 0.00002 0.00000 -0.01383 -0.01515 -9.86022 Y46 -0.29018 -0.00015 0.00000 -0.01420 -0.01500 -0.30518 Z46 1.13768 -0.00015 0.00000 -0.05301 -0.05415 1.08353 X47 -6.68460 -0.00002 0.00000 -0.02479 -0.02666 -6.71126 Y47 0.83563 -0.00005 0.00000 0.02937 0.02800 0.86363 Z47 3.41357 -0.00006 0.00000 -0.05917 -0.05925 3.35432 X48 -10.71088 0.00019 0.00000 -0.00370 -0.00451 -10.71539 Y48 -1.93849 0.00004 0.00000 -0.04621 -0.04639 -1.98488 Z48 -0.71685 0.00008 0.00000 -0.02933 -0.03126 -0.74811 X49 -9.76496 0.00002 0.00000 0.01204 0.01197 -9.75299 Y49 -5.02853 0.00006 0.00000 -0.08555 -0.08473 -5.11326 Z49 -3.18213 0.00007 0.00000 0.02527 0.02234 -3.15979 X50 -11.09859 -0.00009 0.00000 -0.02024 -0.02184 -11.12044 Y50 1.12257 0.00006 0.00000 -0.00392 -0.00512 1.11745 Z50 1.92735 0.00004 0.00000 -0.08000 -0.08084 1.84651 X51 -12.64469 -0.00020 0.00000 -0.00263 -0.00332 -12.64801 Y51 -1.81361 0.00003 0.00000 -0.06140 -0.06150 -1.87511 Z51 -1.37823 -0.00001 0.00000 -0.03732 -0.03960 -1.41783 X52 -1.62767 0.00000 0.00000 0.00760 0.00696 -1.62072 Y52 -5.57413 0.00008 0.00000 0.00861 0.00895 -5.56518 Z52 -0.00887 0.00005 0.00000 0.02582 0.02432 0.01545 X53 0.55810 0.00005 0.00000 -0.00405 -0.00526 0.55284 Y53 -3.85946 -0.00002 0.00000 0.02720 0.02694 -3.83251 Z53 2.10870 0.00000 0.00000 0.02157 0.02115 2.12985 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.084735 0.001800 NO RMS Displacement 0.023249 0.001200 NO Predicted change in Energy=-1.021579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922321 1.943475 0.061477 2 8 0 0.656858 3.248893 0.536415 3 6 0 -0.459637 1.288596 -0.062489 4 8 0 -1.361814 2.304034 0.273819 5 6 0 -2.128228 -0.437248 0.710517 6 8 0 -2.215193 -1.791278 1.107208 7 6 0 -2.670812 -0.425113 -0.736804 8 8 0 -2.548423 -1.788898 -1.116916 9 6 0 -1.978064 0.517486 -1.710935 10 8 0 -0.629813 0.824824 -1.385750 11 6 0 -0.778303 4.127535 -1.213460 12 6 0 -1.249698 4.477112 1.255838 13 6 0 -0.678994 3.562031 0.197843 14 6 0 -2.848324 -2.526698 0.058717 15 6 0 -4.354556 -2.599739 0.306635 16 6 0 -2.239656 -3.908184 -0.037267 17 1 0 1.553732 1.428685 0.782541 18 1 0 1.405655 1.958988 -0.920202 19 1 0 -2.757045 0.190282 1.349564 20 1 0 -3.730889 -0.152709 -0.726251 21 1 0 -1.957701 0.060520 -2.699780 22 1 0 -2.551052 1.446183 -1.765377 23 1 0 -1.824315 4.306983 -1.469902 24 1 0 -0.359011 3.426701 -1.937677 25 1 0 -0.232625 5.071177 -1.273170 26 1 0 -2.300053 4.686293 1.046247 27 1 0 -0.700090 5.419947 1.266070 28 1 0 -1.162807 3.996659 2.231174 29 1 0 -4.542777 -3.172195 1.216642 30 1 0 -4.846227 -3.098447 -0.531189 31 1 0 -4.794920 -1.609933 0.435405 32 1 0 -2.415480 -4.448484 0.894278 33 1 0 -1.168193 -3.852962 -0.214891 34 1 0 -2.708932 -4.461656 -0.852598 35 8 0 0.378880 -0.786154 0.900647 36 6 0 1.687832 -1.181765 -1.013447 37 6 0 0.717613 -2.062924 -0.642942 38 6 0 -0.703925 0.115470 0.893785 39 8 0 -0.327571 0.281111 2.165951 40 1 0 1.401285 -0.406187 -1.716954 41 6 0 3.055911 -1.127618 -0.526301 42 6 0 3.552439 -2.008755 0.446079 43 6 0 3.905478 -0.135030 -1.034378 44 6 0 4.859679 -1.897407 0.889820 45 1 0 2.913457 -2.778038 0.863496 46 6 0 5.215956 -0.027417 -0.591725 47 1 0 3.529765 0.553335 -1.784519 48 6 0 5.694699 -0.908383 0.372142 49 1 0 5.232624 -2.581417 1.643397 50 1 0 5.861903 0.743754 -0.994868 51 1 0 6.716953 -0.825722 0.722922 52 1 0 0.930213 -2.923198 -0.021622 53 1 0 -0.247253 -2.031366 -1.132370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2329461 0.1710153 0.1145521 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.9337539053 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.8836889426 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.72D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000612 -0.000659 -0.006868 Ang= -0.79 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32828592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3265 479. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1287 638. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11873457 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000003881 -0.000003065 0.000012942 2 8 0.000075309 0.000023117 0.000013339 3 6 0.000024845 0.000006638 -0.000009182 4 8 -0.000055576 0.000022452 0.000019365 5 6 0.000017401 -0.000001416 -0.000021908 6 8 0.000065991 0.000060711 0.000161592 7 6 0.000025951 -0.000014268 -0.000041616 8 8 0.000047873 -0.000031492 -0.000134919 9 6 -0.000038458 0.000016454 -0.000004715 10 8 0.000041055 -0.000017253 -0.000028964 11 6 0.000020576 -0.000002647 -0.000025693 12 6 0.000024884 0.000015280 -0.000024368 13 6 -0.000024858 -0.000042857 0.000027314 14 6 0.000004162 -0.000008673 -0.000003220 15 6 -0.000057884 -0.000046406 0.000013698 16 6 0.000011077 -0.000005386 -0.000010603 17 1 0.000027740 0.000025488 0.000033807 18 1 -0.000019190 -0.000026355 -0.000021465 19 1 -0.000052978 -0.000044630 0.000035144 20 1 -0.000058111 -0.000020774 0.000000502 21 1 -0.000001089 0.000001039 -0.000019292 22 1 -0.000006531 -0.000002487 -0.000000535 23 1 -0.000048051 -0.000010991 -0.000012397 24 1 0.000008863 -0.000015098 -0.000011225 25 1 0.000021110 -0.000021349 -0.000004680 26 1 -0.000070885 -0.000015819 -0.000012808 27 1 0.000030967 -0.000033882 -0.000004536 28 1 0.000005133 0.000039617 0.000070899 29 1 -0.000014682 0.000028402 0.000070924 30 1 -0.000032881 0.000034844 -0.000085031 31 1 -0.000042165 -0.000040248 -0.000004306 32 1 -0.000001887 0.000021135 0.000055868 33 1 0.000069707 0.000011177 -0.000008193 34 1 -0.000008062 0.000021982 -0.000053907 35 8 0.000011999 0.000019893 0.000024831 36 6 -0.000013459 -0.000010198 -0.000005260 37 6 -0.000055569 0.000010878 0.000012207 38 6 -0.000005318 0.000003320 -0.000004155 39 8 0.000017625 0.000004006 0.000022203 40 1 -0.000044547 -0.000072219 -0.000040564 41 6 -0.000140560 0.000004209 -0.000058563 42 6 0.000070579 0.000092750 0.000097428 43 6 0.000108221 -0.000093542 -0.000067291 44 6 -0.000100699 0.000114450 0.000055812 45 1 -0.000110136 0.000161005 0.000114109 46 6 -0.000053649 -0.000123320 -0.000147254 47 1 -0.000021256 -0.000136517 -0.000153548 48 6 0.000178845 -0.000004932 0.000068545 49 1 0.000050062 0.000153080 0.000159084 50 1 0.000094671 -0.000142307 -0.000082680 51 1 0.000060932 0.000002867 0.000027578 52 1 0.000001178 0.000051581 0.000021861 53 1 -0.000042154 0.000041759 -0.000016175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178845 RMS 0.000057809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 169 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 --- -0.15703 0.00009 0.00016 0.00025 0.00038 Eigenvalues --- 0.00048 0.00076 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01117 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01961 0.02176 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05569 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06179 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07393 0.07527 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09850 0.10295 Eigenvalues --- 0.10318 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11467 0.11617 0.11984 0.12507 0.12531 Eigenvalues --- 0.13214 0.13496 0.13942 0.14820 0.15360 Eigenvalues --- 0.15616 0.17009 0.17450 0.18360 0.18480 Eigenvalues --- 0.19173 0.19761 0.20694 0.20731 0.21508 Eigenvalues --- 0.21986 0.22290 0.23119 0.23652 0.24537 Eigenvalues --- 0.24863 0.26406 0.27632 0.30716 0.32679 Eigenvalues --- 0.33282 0.36552 0.36965 0.38522 0.41622 Eigenvalues --- 0.45302 0.45450 0.47295 0.49335 0.49498 Eigenvalues --- 0.52444 0.54319 0.56753 0.57294 0.57995 Eigenvalues --- 0.60560 0.62262 0.62930 0.63359 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73504 0.75218 Eigenvalues --- 0.76194 0.78951 0.79044 0.79651 0.80425 Eigenvalues --- 0.81274 0.83098 0.83652 0.83830 0.84849 Eigenvalues --- 0.85353 0.85848 0.85980 0.86455 0.88301 Eigenvalues --- 0.89161 0.89724 0.91339 0.92846 0.93758 Eigenvalues --- 1.00039 1.01759 1.03256 1.10864 1.14005 Eigenvalues --- 1.28402 1.30714 1.33350 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67133 -0.38742 -0.34445 0.22262 0.20835 Y37 X35 X37 Z38 X38 1 0.20104 -0.19723 0.17184 -0.16753 -0.11545 RFO step: Lambda0=8.703608251D-10 Lambda=-4.36986149D-06. Linear search not attempted -- option 19 set. TrRot= -0.000418 0.000080 -0.000016 0.926255 -0.000082 -0.926246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83924 0.00000 0.00000 0.00130 0.00085 -1.83839 Y1 3.62948 0.00000 0.00000 0.00538 0.00544 3.63492 Z1 -0.10437 0.00001 0.00000 0.00161 0.00174 -0.10263 X2 -1.39714 0.00008 0.00000 0.00361 0.00319 -1.39396 Y2 6.11201 0.00002 0.00000 0.00719 0.00732 6.11933 Z2 -0.98995 0.00001 0.00000 0.00748 0.00780 -0.98215 X3 0.80203 0.00002 0.00000 0.00015 -0.00029 0.80173 Y3 2.45779 0.00001 0.00000 0.00243 0.00251 2.46030 Z3 0.13500 -0.00001 0.00000 -0.00062 -0.00043 0.13457 X4 2.45990 -0.00006 0.00000 0.00160 0.00116 2.46106 Y4 4.42204 0.00002 0.00000 0.00058 0.00071 4.42275 Z4 -0.48617 0.00002 0.00000 -0.00163 -0.00124 -0.48741 X5 4.04266 0.00002 0.00000 -0.00512 -0.00547 4.03719 Y5 -0.71627 0.00000 0.00000 -0.00232 -0.00212 -0.71838 Z5 -1.32672 -0.00002 0.00000 -0.00222 -0.00208 -1.32880 X6 4.27488 0.00007 0.00000 -0.01162 -0.01191 4.26297 Y6 -3.26688 0.00006 0.00000 -0.00439 -0.00413 -3.27101 Z6 -2.08604 0.00016 0.00000 0.00325 0.00323 -2.08281 X7 5.05677 0.00003 0.00000 0.00045 -0.00003 5.05673 Y7 -0.67858 -0.00001 0.00000 0.00203 0.00206 -0.67652 Z7 1.41235 -0.00004 0.00000 -0.00398 -0.00379 1.40855 X8 4.88844 0.00005 0.00000 0.00514 0.00465 4.89308 Y8 -3.26376 -0.00003 0.00000 0.00285 0.00284 -3.26092 Z8 2.11933 -0.00013 0.00000 -0.00012 -0.00011 2.11922 X9 3.69583 -0.00004 0.00000 0.00158 0.00099 3.69683 Y9 1.06117 0.00002 0.00000 0.00186 0.00177 1.06294 Z9 3.25529 0.00000 0.00000 -0.00273 -0.00250 3.25279 X10 1.13639 0.00004 0.00000 0.00125 0.00069 1.13708 Y10 1.57952 -0.00002 0.00000 0.00136 0.00128 1.58080 Z10 2.63327 -0.00003 0.00000 -0.00110 -0.00096 2.63231 X11 1.25931 0.00002 0.00000 0.01016 0.00955 1.26886 Y11 7.82714 0.00000 0.00000 -0.00467 -0.00473 7.82242 Z11 2.33399 -0.00003 0.00000 0.00797 0.00852 2.34251 X12 2.15059 0.00002 0.00000 0.00521 0.00482 2.15541 Y12 8.52949 0.00002 0.00000 0.00544 0.00569 8.53518 Z12 -2.32612 -0.00002 0.00000 0.00880 0.00945 -2.31667 X13 1.10895 -0.00002 0.00000 0.00522 0.00476 1.11370 Y13 6.76511 -0.00004 0.00000 0.00208 0.00220 6.76731 Z13 -0.33799 0.00003 0.00000 0.00574 0.00622 -0.33177 X14 5.49883 0.00000 0.00000 -0.00200 -0.00237 5.49646 Y14 -4.63393 -0.00001 0.00000 0.00011 0.00025 -4.63368 Z14 -0.10569 0.00000 0.00000 0.00000 -0.00005 -0.10574 X15 8.34953 -0.00006 0.00000 -0.00413 -0.00448 8.34505 Y15 -4.69759 -0.00005 0.00000 0.00308 0.00327 -4.69432 Z15 -0.56372 0.00001 0.00000 -0.01189 -0.01181 -0.57553 X16 4.41474 0.00001 0.00000 0.00191 0.00156 4.41630 Y16 -7.27370 -0.00001 0.00000 -0.00076 -0.00064 -7.27434 Z16 0.06069 -0.00001 0.00000 0.00914 0.00887 0.06956 X17 -3.00215 0.00003 0.00000 0.00116 0.00079 -3.00136 Y17 2.63228 0.00003 0.00000 0.00969 0.00984 2.64212 Z17 -1.47551 0.00003 0.00000 -0.00121 -0.00120 -1.47671 X18 -2.76004 -0.00002 0.00000 0.00020 -0.00034 -2.76038 Y18 3.62788 -0.00003 0.00000 0.00152 0.00146 3.62935 Z18 1.74729 -0.00002 0.00000 0.00095 0.00104 1.74832 X19 5.20493 -0.00005 0.00000 -0.00502 -0.00531 5.19962 Y19 0.50441 -0.00004 0.00000 -0.00722 -0.00693 0.49749 Z19 -2.52493 0.00004 0.00000 -0.00692 -0.00665 -2.53158 X20 7.04634 -0.00006 0.00000 -0.00042 -0.00090 7.04543 Y20 -0.11296 -0.00002 0.00000 0.00442 0.00448 -0.10848 Z20 1.40224 0.00000 0.00000 -0.00879 -0.00847 1.39377 X21 3.67230 0.00000 0.00000 0.00283 0.00216 3.67446 Y21 0.18921 0.00000 0.00000 0.00123 0.00101 0.19023 Z21 5.12027 -0.00002 0.00000 -0.00307 -0.00290 5.11737 X22 4.73322 -0.00001 0.00000 0.00128 0.00067 4.73389 Y22 2.84268 0.00000 0.00000 0.00200 0.00190 2.84459 Z22 3.36944 0.00000 0.00000 -0.00282 -0.00242 3.36702 X23 3.22488 -0.00005 0.00000 0.01123 0.01059 3.23547 Y23 8.21440 -0.00001 0.00000 -0.00868 -0.00875 8.20565 Z23 2.82761 -0.00001 0.00000 0.00636 0.00703 2.83464 X24 0.49577 0.00001 0.00000 0.01013 0.00947 0.50524 Y24 6.47739 -0.00002 0.00000 -0.00711 -0.00727 6.47012 Z24 3.69412 -0.00001 0.00000 0.00546 0.00589 3.70001 X25 0.18267 0.00002 0.00000 0.01287 0.01224 0.19491 Y25 9.58309 -0.00002 0.00000 -0.00342 -0.00350 9.57959 Z25 2.45003 0.00000 0.00000 0.01362 0.01424 2.46428 X26 4.12327 -0.00007 0.00000 0.00612 0.00571 4.12897 Y26 8.97349 -0.00002 0.00000 0.00157 0.00182 8.97531 Z26 -1.92077 -0.00001 0.00000 0.00755 0.00832 -1.91245 X27 1.06706 0.00003 0.00000 0.00780 0.00740 1.07447 Y27 10.28426 -0.00003 0.00000 0.00700 0.00724 10.29150 Z27 -2.34227 0.00000 0.00000 0.01428 0.01499 -2.32728 X28 2.01649 0.00001 0.00000 0.00179 0.00151 2.01800 Y28 7.62531 0.00004 0.00000 0.01032 0.01069 7.63601 Z28 -4.17351 0.00007 0.00000 0.00688 0.00746 -4.16605 X29 8.73910 -0.00001 0.00000 -0.00987 -0.01012 8.72898 Y29 -5.76286 0.00003 0.00000 -0.00211 -0.00180 -5.76466 Z29 -2.28635 0.00007 0.00000 -0.00980 -0.00977 -2.29612 X30 9.29636 -0.00003 0.00000 0.00444 0.00403 9.30039 Y30 -5.62262 0.00003 0.00000 0.01017 0.01027 -5.61235 Z30 1.01930 -0.00009 0.00000 -0.01308 -0.01300 1.00630 X31 9.13474 -0.00004 0.00000 -0.00851 -0.00886 9.12588 Y31 -2.80558 -0.00004 0.00000 0.00365 0.00387 -2.80171 Z31 -0.79628 0.00000 0.00000 -0.02199 -0.02175 -0.81803 X32 4.77950 0.00000 0.00000 -0.00954 -0.00980 4.76970 Y32 -8.27865 0.00002 0.00000 -0.00144 -0.00121 -8.27985 Z32 -1.70249 0.00006 0.00000 0.00728 0.00695 -1.69553 X33 2.38672 0.00007 0.00000 0.00421 0.00384 2.39056 Y33 -7.22226 0.00001 0.00000 -0.00257 -0.00249 -7.22475 Z33 0.38893 -0.00001 0.00000 0.02399 0.02362 0.41254 X34 5.32206 -0.00001 0.00000 0.01405 0.01363 5.33569 Y34 -8.30308 0.00002 0.00000 0.00124 0.00126 -8.30182 Z34 1.60062 -0.00005 0.00000 0.00329 0.00299 1.60362 X35 -0.67539 0.00001 0.00000 -0.00579 -0.00611 -0.68150 Y35 -1.49438 0.00002 0.00000 0.00448 0.00466 -1.48972 Z35 -1.70701 0.00002 0.00000 0.00090 0.00075 -1.70626 X36 -3.14274 -0.00001 0.00000 -0.00322 -0.00371 -3.14645 Y36 -2.31960 -0.00001 0.00000 0.00185 0.00178 -2.31782 Z36 1.89745 -0.00001 0.00000 -0.00003 -0.00035 1.89711 X37 -1.26489 -0.00006 0.00000 -0.00037 -0.00081 -1.26569 Y37 -3.93467 0.00001 0.00000 0.00422 0.00421 -3.93046 Z37 1.19768 0.00001 0.00000 0.00314 0.00281 1.20049 X38 1.32673 -0.00001 0.00000 -0.00377 -0.00411 1.32262 Y38 0.26086 0.00000 0.00000 0.00180 0.00200 0.26286 Z38 -1.67924 0.00000 0.00000 -0.00057 -0.00050 -1.67974 X39 0.61685 0.00002 0.00000 -0.00518 -0.00540 0.61145 Y39 0.56563 0.00000 0.00000 0.00209 0.00245 0.56807 Z39 -4.08473 0.00002 0.00000 -0.00014 -0.00009 -4.08482 X40 -2.64372 -0.00004 0.00000 -0.00627 -0.00684 -2.65056 Y40 -0.84619 -0.00007 0.00000 0.00444 0.00429 -0.84190 Z40 3.23488 -0.00004 0.00000 -0.00208 -0.00228 3.23261 X41 -5.72631 -0.00014 0.00000 -0.00252 -0.00297 -5.72928 Y41 -2.27925 0.00000 0.00000 -0.00287 -0.00290 -2.28215 Z41 0.96730 -0.00006 0.00000 -0.00162 -0.00206 0.96524 X42 -6.61501 0.00007 0.00000 -0.00427 -0.00461 -6.61962 Y42 -3.96006 0.00009 0.00000 -0.01772 -0.01765 -3.97771 Z42 -0.88056 0.00010 0.00000 0.01333 0.01273 -0.86783 X43 -7.38258 0.00011 0.00000 0.00022 -0.00029 -7.38286 Y43 -0.44895 -0.00009 0.00000 0.00814 0.00802 -0.44093 Z43 1.92877 -0.00007 0.00000 -0.01894 -0.01935 1.90942 X44 -9.08671 -0.00010 0.00000 -0.00332 -0.00362 -9.09033 Y44 -3.80907 0.00011 0.00000 -0.02108 -0.02098 -3.83005 Z44 -1.72781 0.00006 0.00000 0.01065 0.00994 -1.71788 X45 -5.36794 -0.00011 0.00000 -0.00689 -0.00718 -5.37512 Y45 -5.37934 0.00016 0.00000 -0.02785 -0.02772 -5.40706 Z45 -1.67055 0.00011 0.00000 0.02809 0.02746 -1.64309 X46 -9.86022 -0.00005 0.00000 0.00127 0.00080 -9.85943 Y46 -0.30518 -0.00012 0.00000 0.00516 0.00507 -0.30010 Z46 1.08353 -0.00015 0.00000 -0.02189 -0.02241 1.06112 X47 -6.71126 -0.00002 0.00000 0.00184 0.00125 -6.71000 Y47 0.86363 -0.00014 0.00000 0.01953 0.01933 0.88296 Z47 3.35432 -0.00015 0.00000 -0.03060 -0.03088 3.32343 X48 -10.71539 0.00018 0.00000 -0.00051 -0.00087 -10.71627 Y48 -1.98488 0.00000 0.00000 -0.00953 -0.00950 -1.99438 Z48 -0.74811 0.00007 0.00000 -0.00704 -0.00771 -0.75583 X49 -9.75299 0.00005 0.00000 -0.00485 -0.00506 -9.75805 Y49 -5.11326 0.00015 0.00000 -0.03297 -0.03278 -5.14604 Z49 -3.15979 0.00016 0.00000 0.02264 0.02181 -3.13799 X50 -11.12044 0.00009 0.00000 0.00344 0.00292 -11.11751 Y50 1.11745 -0.00014 0.00000 0.01398 0.01384 1.13129 Z50 1.84651 -0.00008 0.00000 -0.03543 -0.03591 1.81059 X51 -12.64801 0.00006 0.00000 0.00018 -0.00015 -12.64817 Y51 -1.87511 0.00000 0.00000 -0.01224 -0.01218 -1.88729 Z51 -1.41783 0.00003 0.00000 -0.00894 -0.00970 -1.42753 X52 -1.62072 0.00000 0.00000 0.00410 0.00373 -1.61698 Y52 -5.56518 0.00005 0.00000 0.00297 0.00303 -5.56215 Z52 0.01545 0.00002 0.00000 0.00381 0.00335 0.01881 X53 0.55284 -0.00004 0.00000 -0.00085 -0.00134 0.55150 Y53 -3.83251 0.00004 0.00000 0.00945 0.00940 -3.82312 Z53 2.12985 -0.00002 0.00000 0.00339 0.00316 2.13301 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.035915 0.001800 NO RMS Displacement 0.009236 0.001200 NO Predicted change in Energy=-2.261526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915010 1.949247 0.061115 2 8 0 0.644205 3.254506 0.533670 3 6 0 -0.464186 1.288331 -0.061347 4 8 0 -1.370278 2.299639 0.276370 5 6 0 -2.123863 -0.445782 0.712462 6 8 0 -2.202734 -1.801251 1.105663 7 6 0 -2.670159 -0.432568 -0.733650 8 8 0 -2.545958 -1.795397 -1.116465 9 6 0 -1.981563 0.512647 -1.708328 10 8 0 -0.634004 0.824019 -1.384486 11 6 0 -0.797928 4.122841 -1.215421 12 6 0 -1.266872 4.475169 1.253823 13 6 0 -0.693597 3.560670 0.196763 14 6 0 -2.839071 -2.536051 0.058882 15 6 0 -4.343831 -2.612590 0.313752 16 6 0 -2.227982 -3.915981 -0.042838 17 1 0 1.548458 1.438491 0.783158 18 1 0 1.398484 1.964773 -0.920440 19 1 0 -2.754422 0.176782 1.354557 20 1 0 -3.730690 -0.162391 -0.719936 21 1 0 -1.960799 0.055846 -2.697208 22 1 0 -2.557472 1.439553 -1.762037 23 1 0 -1.845143 4.296819 -1.470456 24 1 0 -0.376604 3.422420 -1.938827 25 1 0 -0.256853 5.068933 -1.277936 26 1 0 -2.318426 4.678927 1.045463 27 1 0 -0.721778 5.420603 1.261341 28 1 0 -1.176218 3.997195 2.229921 29 1 0 -4.526640 -3.188728 1.222455 30 1 0 -4.838883 -3.108916 -0.523409 31 1 0 -4.785063 -1.623950 0.448510 32 1 0 -2.395524 -4.457469 0.889503 33 1 0 -1.158011 -3.858108 -0.228782 34 1 0 -2.702245 -4.469768 -0.855077 35 8 0 0.384707 -0.782904 0.899655 36 6 0 1.692761 -1.174768 -1.014730 37 6 0 0.724063 -2.058067 -0.645845 38 6 0 -0.702085 0.113702 0.894468 39 8 0 -0.324957 0.280184 2.166308 40 1 0 1.404917 -0.398408 -1.716668 41 6 0 3.060582 -1.118849 -0.527353 42 6 0 3.561572 -2.006583 0.436450 43 6 0 3.905066 -0.117501 -1.026167 44 6 0 4.868195 -1.892931 0.881056 45 1 0 2.926823 -2.783439 0.845966 46 6 0 5.214884 -0.007376 -0.582509 47 1 0 3.525740 0.575935 -1.769626 48 6 0 5.698095 -0.894902 0.372839 49 1 0 5.244697 -2.582289 1.627775 50 1 0 5.856851 0.770704 -0.978409 51 1 0 6.719915 -0.810482 0.724190 52 1 0 0.937434 -2.918648 -0.025360 53 1 0 -0.240949 -2.026691 -1.134940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2328603 0.1710489 0.1144992 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.9036320670 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.8535595650 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000198 -0.000213 -0.001645 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.10D-14 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3310 329. Iteration 1 A^-1*A deviation from unit magnitude is 1.10D-14 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1288 640. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11873907 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000001466 0.000003473 -0.000006216 2 8 0.000022375 -0.000015636 0.000018964 3 6 -0.000010894 0.000000518 -0.000004535 4 8 -0.000009132 0.000018470 0.000003596 5 6 0.000008700 -0.000004836 -0.000011534 6 8 0.000023174 0.000009094 0.000065334 7 6 0.000006532 -0.000009784 -0.000009736 8 8 0.000010923 0.000001883 -0.000054667 9 6 -0.000000448 -0.000004230 0.000000226 10 8 -0.000000280 -0.000011121 0.000001147 11 6 -0.000001810 0.000007398 -0.000003032 12 6 0.000000786 0.000015012 -0.000001476 13 6 0.000001518 -0.000009869 0.000010048 14 6 -0.000008705 -0.000000104 -0.000008829 15 6 -0.000004684 -0.000006665 0.000008290 16 6 -0.000023353 -0.000014037 0.000004518 17 1 -0.000000331 -0.000001453 -0.000001188 18 1 0.000001929 0.000006803 0.000013115 19 1 -0.000016038 -0.000016776 0.000013743 20 1 -0.000016450 -0.000003128 0.000001025 21 1 -0.000000534 -0.000002732 0.000001451 22 1 0.000001823 0.000000276 0.000002020 23 1 -0.000004904 -0.000000892 -0.000002382 24 1 -0.000004192 0.000001569 0.000007406 25 1 0.000012375 -0.000019660 0.000001332 26 1 -0.000001604 0.000002007 -0.000002252 27 1 0.000012592 -0.000018460 0.000005488 28 1 0.000000232 0.000006324 0.000011597 29 1 -0.000001785 0.000007180 0.000025975 30 1 -0.000019701 0.000021735 -0.000048367 31 1 -0.000027949 -0.000049010 0.000004755 32 1 -0.000004439 0.000009541 0.000039491 33 1 0.000085540 0.000008496 -0.000014591 34 1 -0.000019879 0.000019699 -0.000057496 35 8 0.000003452 0.000007933 0.000015432 36 6 -0.000008684 0.000000718 0.000001200 37 6 0.000002893 -0.000004210 -0.000004280 38 6 -0.000002533 0.000001423 -0.000003691 39 8 0.000002340 0.000007628 -0.000003421 40 1 -0.000002931 -0.000006892 -0.000008798 41 6 -0.000094755 0.000008164 -0.000031547 42 6 0.000090574 0.000043246 0.000070542 43 6 0.000092626 -0.000073225 -0.000027555 44 6 -0.000114161 0.000086589 0.000027127 45 1 -0.000068295 0.000113083 0.000082010 46 6 -0.000073308 -0.000066890 -0.000098147 47 1 -0.000017166 -0.000087243 -0.000093499 48 6 0.000117848 -0.000010543 0.000033424 49 1 0.000019742 0.000096143 0.000095252 50 1 0.000054008 -0.000092978 -0.000060671 51 1 0.000003115 0.000001770 0.000002429 52 1 -0.000000358 0.000009686 0.000000601 53 1 -0.000014325 0.000014510 -0.000009632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117848 RMS 0.000036057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 169 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 --- -0.15703 0.00004 0.00016 0.00024 0.00039 Eigenvalues --- 0.00048 0.00076 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01117 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01961 0.02176 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05540 Eigenvalues --- 0.05569 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06179 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07527 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09850 0.10295 Eigenvalues --- 0.10318 0.10484 0.10657 0.10729 0.11342 Eigenvalues --- 0.11467 0.11617 0.11984 0.12507 0.12531 Eigenvalues --- 0.13212 0.13496 0.13941 0.14820 0.15361 Eigenvalues --- 0.15616 0.17009 0.17450 0.18360 0.18478 Eigenvalues --- 0.19173 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21986 0.22289 0.23119 0.23652 0.24537 Eigenvalues --- 0.24863 0.26406 0.27631 0.30716 0.32679 Eigenvalues --- 0.33282 0.36552 0.36965 0.38523 0.41622 Eigenvalues --- 0.45303 0.45449 0.47295 0.49335 0.49498 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62262 0.62930 0.63357 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73504 0.75218 Eigenvalues --- 0.76194 0.78954 0.79046 0.79650 0.80426 Eigenvalues --- 0.81275 0.83096 0.83652 0.83830 0.84849 Eigenvalues --- 0.85354 0.85848 0.85979 0.86455 0.88301 Eigenvalues --- 0.89161 0.89724 0.91339 0.92846 0.93757 Eigenvalues --- 1.00038 1.01759 1.03256 1.10864 1.14005 Eigenvalues --- 1.28402 1.30713 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67133 -0.38742 -0.34443 0.22260 0.20836 Y37 X35 X37 Z38 X38 1 0.20104 -0.19723 0.17183 -0.16753 -0.11545 RFO step: Lambda0=8.790174144D-11 Lambda=-3.81961910D-06. Linear search not attempted -- option 19 set. TrRot= -0.000831 0.000400 0.000401 1.152648 -0.000297 -1.152579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83839 0.00000 0.00000 0.00713 0.00606 -1.83233 Y1 3.63492 0.00000 0.00000 0.01924 0.01954 3.65446 Z1 -0.10263 -0.00001 0.00000 0.01282 0.01399 -0.08863 X2 -1.39396 0.00002 0.00000 0.01488 0.01374 -1.38022 Y2 6.11933 -0.00002 0.00000 0.01815 0.01872 6.13805 Z2 -0.98215 0.00002 0.00000 0.01382 0.01573 -0.96643 X3 0.80173 -0.00001 0.00000 0.00320 0.00219 0.80392 Y3 2.46030 0.00000 0.00000 0.00904 0.00946 2.46976 Z3 0.13457 0.00000 0.00000 0.00615 0.00732 0.14188 X4 2.46106 -0.00001 0.00000 0.00930 0.00822 2.46928 Y4 4.42275 0.00002 0.00000 0.00358 0.00428 4.42703 Z4 -0.48741 0.00000 0.00000 0.00536 0.00727 -0.48014 X5 4.03719 0.00001 0.00000 -0.01002 -0.01064 4.02655 Y5 -0.71838 0.00000 0.00000 -0.00068 0.00036 -0.71802 Z5 -1.32880 -0.00001 0.00000 -0.00227 -0.00158 -1.33038 X6 4.26297 0.00002 0.00000 -0.02364 -0.02400 4.23897 Y6 -3.27101 0.00001 0.00000 -0.00355 -0.00229 -3.27330 Z6 -2.08281 0.00007 0.00000 0.00348 0.00350 -2.07930 X7 5.05673 0.00001 0.00000 0.00050 -0.00045 5.05628 Y7 -0.67652 -0.00001 0.00000 0.00226 0.00263 -0.67389 Z7 1.40855 -0.00001 0.00000 -0.00534 -0.00451 1.40404 X8 4.89308 0.00001 0.00000 0.00613 0.00527 4.89835 Y8 -3.26092 0.00000 0.00000 0.00300 0.00316 -3.25776 Z8 2.11922 -0.00005 0.00000 -0.00209 -0.00199 2.11724 X9 3.69683 0.00000 0.00000 0.00501 0.00372 3.70054 Y9 1.06294 0.00000 0.00000 0.00065 0.00042 1.06336 Z9 3.25279 0.00000 0.00000 0.00004 0.00118 3.25397 X10 1.13708 0.00000 0.00000 0.00468 0.00342 1.14050 Y10 1.58080 -0.00001 0.00000 0.00438 0.00414 1.58494 Z10 2.63231 0.00000 0.00000 0.00430 0.00527 2.63758 X11 1.26886 0.00000 0.00000 0.02736 0.02571 1.29457 Y11 7.82242 0.00001 0.00000 0.00536 0.00521 7.82763 Z11 2.34251 0.00000 0.00000 0.01056 0.01325 2.35576 X12 2.15541 0.00000 0.00000 0.02156 0.02042 2.17584 Y12 8.53518 0.00002 0.00000 0.00638 0.00756 8.54274 Z12 -2.31667 0.00000 0.00000 0.00989 0.01287 -2.30380 X13 1.11370 0.00000 0.00000 0.01841 0.01716 1.13086 Y13 6.76731 -0.00001 0.00000 0.00836 0.00892 6.77623 Z13 -0.33177 0.00001 0.00000 0.00999 0.01237 -0.31940 X14 5.49646 -0.00001 0.00000 -0.00793 -0.00843 5.48803 Y14 -4.63368 0.00000 0.00000 0.00047 0.00128 -4.63240 Z14 -0.10574 -0.00001 0.00000 -0.00407 -0.00426 -0.11000 X15 8.34505 0.00000 0.00000 -0.01137 -0.01180 8.33325 Y15 -4.69432 -0.00001 0.00000 0.00283 0.00397 -4.69035 Z15 -0.57553 0.00001 0.00000 -0.02465 -0.02452 -0.60005 X16 4.41630 -0.00002 0.00000 -0.00424 -0.00458 4.41172 Y16 -7.27434 -0.00001 0.00000 0.00001 0.00069 -7.27365 Z16 0.06956 0.00000 0.00000 0.00794 0.00690 0.07645 X17 -3.00136 0.00000 0.00000 -0.00003 -0.00086 -3.00223 Y17 2.64212 0.00000 0.00000 0.02482 0.02541 2.66753 Z17 -1.47671 0.00000 0.00000 0.01475 0.01551 -1.46119 X18 -2.76038 0.00000 0.00000 0.01170 0.01041 -2.74998 Y18 3.62935 0.00001 0.00000 0.02171 0.02144 3.65079 Z18 1.74832 0.00001 0.00000 0.01519 0.01625 1.76458 X19 5.19962 -0.00002 0.00000 -0.00884 -0.00940 5.19022 Y19 0.49749 -0.00002 0.00000 -0.00853 -0.00708 0.49041 Z19 -2.53158 0.00001 0.00000 -0.00897 -0.00781 -2.53938 X20 7.04543 -0.00002 0.00000 -0.00029 -0.00128 7.04415 Y20 -0.10848 0.00000 0.00000 0.00453 0.00504 -0.10344 Z20 1.39377 0.00000 0.00000 -0.01364 -0.01241 1.38135 X21 3.67446 0.00000 0.00000 0.00639 0.00492 3.67938 Y21 0.19023 0.00000 0.00000 -0.00347 -0.00421 0.18602 Z21 5.11737 0.00000 0.00000 -0.00190 -0.00101 5.11636 X22 4.73389 0.00000 0.00000 0.00674 0.00531 4.73920 Y22 2.84459 0.00000 0.00000 -0.00061 -0.00080 2.84379 Z22 3.36702 0.00000 0.00000 0.00265 0.00440 3.37142 X23 3.23547 0.00000 0.00000 0.02980 0.02806 3.26353 Y23 8.20565 0.00000 0.00000 -0.00290 -0.00305 8.20260 Z23 2.83464 0.00000 0.00000 0.00720 0.01022 2.84487 X24 0.50524 0.00000 0.00000 0.02438 0.02266 0.52790 Y24 6.47012 0.00000 0.00000 0.00742 0.00685 6.47697 Z24 3.70001 0.00001 0.00000 0.01093 0.01316 3.71317 X25 0.19491 0.00001 0.00000 0.03476 0.03297 0.22788 Y25 9.57959 -0.00002 0.00000 0.00953 0.00927 9.58886 Z25 2.46428 0.00000 0.00000 0.01407 0.01711 2.48138 X26 4.12897 0.00000 0.00000 0.02430 0.02308 4.15206 Y26 8.97531 0.00000 0.00000 -0.00237 -0.00117 8.97414 Z26 -1.91245 0.00000 0.00000 0.00612 0.00946 -1.90299 X27 1.07447 0.00001 0.00000 0.02901 0.02775 1.10221 Y27 10.29150 -0.00002 0.00000 0.01090 0.01200 10.30351 Z27 -2.32728 0.00001 0.00000 0.01438 0.01771 -2.30957 X28 2.01800 0.00000 0.00000 0.01378 0.01292 2.03092 Y28 7.63601 0.00001 0.00000 0.00920 0.01087 7.64687 Z28 -4.16605 0.00001 0.00000 0.00916 0.01189 -4.15416 X29 8.72898 0.00000 0.00000 -0.02226 -0.02241 8.70657 Y29 -5.76466 0.00001 0.00000 -0.00378 -0.00215 -5.76681 Z29 -2.29612 0.00003 0.00000 -0.02292 -0.02303 -2.31915 X30 9.30039 -0.00002 0.00000 0.00191 0.00134 9.30173 Y30 -5.61235 0.00002 0.00000 0.01121 0.01198 -5.60037 Z30 1.00630 -0.00005 0.00000 -0.02801 -0.02801 0.97829 X31 9.12588 -0.00003 0.00000 -0.01638 -0.01691 9.10897 Y31 -2.80171 -0.00005 0.00000 0.00304 0.00430 -2.79741 Z31 -0.81803 0.00000 0.00000 -0.03839 -0.03765 -0.85568 X32 4.76970 0.00000 0.00000 -0.02575 -0.02581 4.74389 Y32 -8.27985 0.00001 0.00000 0.00107 0.00226 -8.27759 Z32 -1.69553 0.00004 0.00000 0.00309 0.00182 -1.69372 X33 2.39056 0.00009 0.00000 0.00011 -0.00028 2.39028 Y33 -7.22475 0.00001 0.00000 -0.00094 -0.00049 -7.22524 Z33 0.41254 -0.00001 0.00000 0.03401 0.03273 0.44528 X34 5.33569 -0.00002 0.00000 0.01553 0.01508 5.35077 Y34 -8.30182 0.00002 0.00000 -0.00021 0.00012 -8.30170 Z34 1.60362 -0.00006 0.00000 -0.00419 -0.00540 1.59822 X35 -0.68150 0.00000 0.00000 -0.01236 -0.01288 -0.69438 Y35 -1.48972 0.00001 0.00000 0.01587 0.01668 -1.47304 Z35 -1.70626 0.00002 0.00000 0.00341 0.00332 -1.70293 X36 -3.14645 -0.00001 0.00000 -0.00895 -0.00986 -3.15631 Y36 -2.31782 0.00000 0.00000 0.00790 0.00757 -2.31025 Z36 1.89711 0.00000 0.00000 -0.00196 -0.00257 1.89454 X37 -1.26569 0.00000 0.00000 -0.00162 -0.00233 -1.26802 Y37 -3.93046 0.00000 0.00000 0.01296 0.01295 -3.91751 Z37 1.20049 0.00000 0.00000 0.00676 0.00594 1.20643 X38 1.32262 0.00000 0.00000 -0.00720 -0.00785 1.31477 Y38 0.26286 0.00000 0.00000 0.00946 0.01040 0.27326 Z38 -1.67974 0.00000 0.00000 0.00301 0.00364 -1.67609 X39 0.61145 0.00000 0.00000 -0.01052 -0.01090 0.60055 Y39 0.56807 0.00001 0.00000 0.01419 0.01574 0.58381 Z39 -4.08482 0.00000 0.00000 0.00443 0.00506 -4.07976 X40 -2.65056 0.00000 0.00000 -0.01602 -0.01719 -2.66775 Y40 -0.84190 -0.00001 0.00000 0.01680 0.01614 -0.82575 Z40 3.23261 -0.00001 0.00000 -0.00906 -0.00921 3.22340 X41 -5.72928 -0.00009 0.00000 -0.00869 -0.00948 -5.73876 Y41 -2.28215 0.00001 0.00000 -0.00837 -0.00863 -2.29078 Z41 0.96524 -0.00003 0.00000 -0.00434 -0.00525 0.95998 X42 -6.61962 0.00009 0.00000 -0.00861 -0.00907 -6.62869 Y42 -3.97771 0.00004 0.00000 -0.04306 -0.04288 -4.02060 Z42 -0.86783 0.00007 0.00000 0.02750 0.02601 -0.84182 X43 -7.38286 0.00009 0.00000 -0.00857 -0.00959 -7.39246 Y43 -0.44093 -0.00007 0.00000 0.00999 0.00938 -0.43155 Z43 1.90942 -0.00003 0.00000 -0.04014 -0.04075 1.86868 X44 -9.09033 -0.00011 0.00000 -0.00789 -0.00825 -9.09858 Y44 -3.83005 0.00009 0.00000 -0.05792 -0.05768 -3.88772 Z44 -1.71788 0.00003 0.00000 0.02259 0.02083 -1.69704 X45 -5.37512 -0.00007 0.00000 -0.01009 -0.01035 -5.38547 Y45 -5.40706 0.00011 0.00000 -0.06080 -0.06033 -5.46740 Z45 -1.64309 0.00008 0.00000 0.05788 0.05615 -1.58694 X46 -9.85943 -0.00007 0.00000 -0.00756 -0.00849 -9.86792 Y46 -0.30010 -0.00007 0.00000 -0.00394 -0.00449 -0.30460 Z46 1.06112 -0.00010 0.00000 -0.04580 -0.04667 1.01445 X47 -6.71000 -0.00002 0.00000 -0.00901 -0.01029 -6.72030 Y47 0.88296 -0.00009 0.00000 0.03654 0.03559 0.91855 Z47 3.32343 -0.00009 0.00000 -0.06461 -0.06477 3.25866 X48 -10.71627 0.00012 0.00000 -0.00727 -0.00787 -10.72413 Y48 -1.99438 -0.00001 0.00000 -0.03799 -0.03812 -2.03250 Z48 -0.75583 0.00003 0.00000 -0.01438 -0.01582 -0.77165 X49 -9.75805 0.00002 0.00000 -0.00794 -0.00804 -9.76609 Y49 -5.14604 0.00010 0.00000 -0.08561 -0.08504 -5.23109 Z49 -3.13799 0.00010 0.00000 0.04807 0.04587 -3.09212 X50 -11.11751 0.00005 0.00000 -0.00714 -0.00826 -11.12578 Y50 1.13129 -0.00009 0.00000 0.01132 0.01048 1.14177 Z50 1.81059 -0.00006 0.00000 -0.07419 -0.07482 1.73577 X51 -12.64817 0.00000 0.00000 -0.00672 -0.00724 -12.65541 Y51 -1.88729 0.00000 0.00000 -0.04971 -0.04978 -1.93708 Z51 -1.42753 0.00000 0.00000 -0.01802 -0.01968 -1.44720 X52 -1.61698 0.00000 0.00000 0.00805 0.00759 -1.60939 Y52 -5.56215 0.00001 0.00000 0.00869 0.00897 -5.55317 Z52 0.01881 0.00000 0.00000 0.00984 0.00854 0.02735 X53 0.55150 -0.00001 0.00000 -0.00239 -0.00322 0.54828 Y53 -3.82312 0.00001 0.00000 0.02454 0.02440 -3.79872 Z53 2.13301 -0.00001 0.00000 0.00699 0.00643 2.13943 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.085045 0.001800 NO RMS Displacement 0.020173 0.001200 NO Predicted change in Energy=-2.187673D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886996 1.969876 0.056039 2 8 0 0.596781 3.270532 0.529699 3 6 0 -0.481920 1.287207 -0.062611 4 8 0 -1.402968 2.284143 0.277301 5 6 0 -2.112778 -0.472479 0.714958 6 8 0 -2.167768 -1.830427 1.103658 7 6 0 -2.665919 -0.462969 -0.729066 8 8 0 -2.528613 -1.823514 -1.115155 9 6 0 -1.991869 0.490586 -1.706076 10 8 0 -0.647826 0.819806 -1.385156 11 6 0 -0.863361 4.116277 -1.215638 12 6 0 -1.331574 4.460938 1.254685 13 6 0 -0.746517 3.555658 0.196145 14 6 0 -2.804390 -2.569947 0.060608 15 6 0 -4.306099 -2.663613 0.327421 16 6 0 -2.178778 -3.942598 -0.049417 17 1 0 1.530761 1.469119 0.776025 18 1 0 1.367019 1.993496 -0.927099 19 1 0 -2.750729 0.137558 1.361726 20 1 0 -3.729221 -0.204406 -0.709865 21 1 0 -1.966996 0.032916 -2.694448 22 1 0 -2.579834 1.409848 -1.759727 23 1 0 -1.913893 4.273475 -1.467935 24 1 0 -0.432660 3.422916 -1.940320 25 1 0 -0.337777 5.070938 -1.279360 26 1 0 -2.386913 4.647542 1.049312 27 1 0 -0.801943 5.415100 1.260473 28 1 0 -1.230364 3.984694 2.230566 29 1 0 -4.475362 -3.246145 1.234669 30 1 0 -4.802971 -3.160833 -0.508067 31 1 0 -4.756416 -1.680325 0.470843 32 1 0 -2.327709 -4.486053 0.884973 33 1 0 -1.112076 -3.872159 -0.249890 34 1 0 -2.657378 -4.501760 -0.855430 35 8 0 0.400678 -0.770753 0.896931 36 6 0 1.710274 -1.149076 -1.016041 37 6 0 0.748555 -2.041830 -0.651961 38 6 0 -0.699424 0.109204 0.893743 39 8 0 -0.321701 0.281422 2.164734 40 1 0 1.416129 -0.370645 -1.713150 41 6 0 3.077913 -1.085831 -0.528424 42 6 0 3.590917 -1.986751 0.417082 43 6 0 3.909532 -0.064248 -1.007788 44 6 0 4.896368 -1.865737 0.863382 45 1 0 2.966959 -2.780892 0.810098 46 6 0 5.218053 0.053760 -0.562044 47 1 0 3.521041 0.639343 -1.737178 48 6 0 5.713144 -0.846829 0.375247 49 1 0 5.282269 -2.565883 1.595501 50 1 0 5.849829 0.847916 -0.942510 51 1 0 6.734114 -0.756704 0.727811 52 1 0 0.967721 -2.902904 -0.034192 53 1 0 -0.216983 -2.015410 -1.140383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324939 0.1709951 0.1142940 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.2170384701 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.1669786667 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.72D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000413 -0.000335 -0.006002 Ang= -0.69 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3303 304. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1286 640. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874609 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 -0.000008175 0.000018686 0.000005239 2 8 0.000029496 0.000004367 -0.000004237 3 6 -0.000026150 -0.000009776 -0.000003122 4 8 0.000021330 -0.000016583 -0.000004796 5 6 -0.000014379 -0.000008059 -0.000007299 6 8 0.000019621 0.000004068 0.000021628 7 6 -0.000004185 0.000006006 -0.000014301 8 8 -0.000005414 -0.000012816 -0.000022907 9 6 0.000008073 -0.000009887 -0.000004665 10 8 -0.000001548 0.000034856 0.000010960 11 6 0.000006225 0.000001242 0.000017581 12 6 0.000006735 0.000001574 0.000003365 13 6 -0.000008649 -0.000006443 0.000005531 14 6 -0.000006772 0.000012828 -0.000009714 15 6 -0.000003826 -0.000002503 0.000000103 16 6 -0.000061530 -0.000054169 0.000003543 17 1 0.000017416 0.000011008 0.000017902 18 1 0.000000658 -0.000005959 -0.000019231 19 1 -0.000007350 0.000001823 -0.000002820 20 1 -0.000012099 0.000010185 0.000004069 21 1 -0.000002247 -0.000005302 0.000005889 22 1 0.000005669 0.000003230 0.000001615 23 1 -0.000007619 -0.000006534 0.000000591 24 1 -0.000000460 -0.000023788 0.000002524 25 1 -0.000000796 0.000000239 0.000000801 26 1 -0.000014089 -0.000006507 0.000002403 27 1 -0.000001995 -0.000003101 -0.000000208 28 1 0.000002637 0.000005849 -0.000002268 29 1 -0.000002317 0.000006920 0.000017875 30 1 -0.000016236 0.000006970 -0.000025487 31 1 -0.000004640 -0.000028974 0.000002274 32 1 -0.000017451 0.000020528 0.000064374 33 1 0.000128459 -0.000001525 -0.000028652 34 1 -0.000037692 0.000018330 -0.000063212 35 8 0.000001800 0.000017375 0.000032623 36 6 -0.000020048 -0.000009319 -0.000011431 37 6 -0.000009810 0.000001435 -0.000012772 38 6 -0.000002377 0.000009822 -0.000002962 39 8 0.000013243 0.000003849 0.000002972 40 1 -0.000014053 -0.000021843 -0.000028703 41 6 -0.000172937 -0.000047924 -0.000110359 42 6 0.000152123 0.000131827 0.000166902 43 6 0.000154001 -0.000101570 -0.000045423 44 6 -0.000174417 0.000140860 0.000045488 45 1 -0.000108515 0.000206722 0.000136848 46 6 -0.000138765 -0.000177943 -0.000209179 47 1 -0.000069215 -0.000230876 -0.000183012 48 6 0.000221623 0.000041653 0.000119504 49 1 0.000066641 0.000228212 0.000216850 50 1 0.000096759 -0.000177051 -0.000111821 51 1 0.000035647 0.000015238 0.000023868 52 1 0.000007805 0.000023848 0.000011020 53 1 -0.000020203 -0.000021097 -0.000015759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230876 RMS 0.000068105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 169 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 --- -0.15703 0.00008 0.00019 0.00024 0.00039 Eigenvalues --- 0.00048 0.00076 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01118 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01960 0.02175 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05540 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06178 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07527 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09849 0.10294 Eigenvalues --- 0.10319 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11983 0.12508 0.12530 Eigenvalues --- 0.13211 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18360 0.18477 Eigenvalues --- 0.19174 0.19760 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22288 0.23119 0.23652 0.24538 Eigenvalues --- 0.24865 0.26406 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36965 0.38523 0.41621 Eigenvalues --- 0.45304 0.45449 0.47295 0.49334 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63354 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76193 0.78960 0.79051 0.79647 0.80427 Eigenvalues --- 0.81279 0.83092 0.83649 0.83830 0.84850 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92847 0.93756 Eigenvalues --- 1.00036 1.01759 1.03258 1.10864 1.14005 Eigenvalues --- 1.28403 1.30713 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67135 -0.38743 -0.34441 0.22256 0.20839 Y37 X35 X37 Z38 X38 1 0.20106 -0.19723 0.17181 -0.16752 -0.11544 RFO step: Lambda0=4.190288394D-10 Lambda=-5.86088367D-06. Linear search not attempted -- option 19 set. TrRot= -0.000136 0.000060 -0.000148 1.326065 0.000110 -1.326068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83233 -0.00001 0.00000 0.00131 0.00118 -1.83115 Y1 3.65446 0.00002 0.00000 0.00390 0.00395 3.65841 Z1 -0.08863 0.00001 0.00000 -0.00560 -0.00609 -0.09472 X2 -1.38022 0.00003 0.00000 0.00402 0.00388 -1.37634 Y2 6.13805 0.00000 0.00000 0.00415 0.00411 6.14216 Z2 -0.96643 0.00000 0.00000 -0.00399 -0.00475 -0.97118 X3 0.80392 -0.00003 0.00000 0.00019 0.00006 0.80398 Y3 2.46976 -0.00001 0.00000 0.00187 0.00194 2.47170 Z3 0.14188 0.00000 0.00000 -0.00354 -0.00397 0.13792 X4 2.46928 0.00002 0.00000 0.00220 0.00206 2.47134 Y4 4.42703 -0.00002 0.00000 -0.00020 -0.00020 4.42683 Z4 -0.48014 0.00000 0.00000 -0.00489 -0.00557 -0.48571 X5 4.02655 -0.00001 0.00000 -0.00149 -0.00166 4.02488 Y5 -0.71802 -0.00001 0.00000 -0.00104 -0.00114 -0.71916 Z5 -1.33038 -0.00001 0.00000 -0.00032 -0.00050 -1.33088 X6 4.23897 0.00002 0.00000 -0.00268 -0.00288 4.23610 Y6 -3.27330 0.00000 0.00000 -0.00198 -0.00216 -3.27546 Z6 -2.07930 0.00002 0.00000 0.00223 0.00232 -2.07699 X7 5.05628 0.00000 0.00000 -0.00171 -0.00181 5.05447 Y7 -0.67389 0.00001 0.00000 0.00135 0.00154 -0.67235 Z7 1.40404 -0.00001 0.00000 -0.00018 -0.00039 1.40365 X8 4.89835 -0.00001 0.00000 -0.00177 -0.00186 4.89650 Y8 -3.25776 -0.00001 0.00000 0.00191 0.00218 -3.25558 Z8 2.11724 -0.00002 0.00000 0.00212 0.00218 2.11942 X9 3.70054 0.00001 0.00000 -0.00172 -0.00176 3.69878 Y9 1.06336 -0.00001 0.00000 0.00280 0.00320 1.06656 Z9 3.25397 0.00000 0.00000 -0.00144 -0.00180 3.25217 X10 1.14050 0.00000 0.00000 -0.00123 -0.00129 1.13921 Y10 1.58494 0.00003 0.00000 0.00397 0.00431 1.58925 Z10 2.63758 0.00001 0.00000 -0.00261 -0.00296 2.63462 X11 1.29457 0.00001 0.00000 0.00567 0.00562 1.30019 Y11 7.82763 0.00000 0.00000 -0.00078 -0.00047 7.82716 Z11 2.35576 0.00002 0.00000 -0.00262 -0.00363 2.35213 X12 2.17584 0.00001 0.00000 0.00661 0.00643 2.18227 Y12 8.54274 0.00000 0.00000 0.00135 0.00116 8.54390 Z12 -2.30380 0.00000 0.00000 -0.00226 -0.00338 -2.30717 X13 1.13086 -0.00001 0.00000 0.00467 0.00455 1.13541 Y13 6.77623 -0.00001 0.00000 0.00119 0.00121 6.77744 Z13 -0.31940 0.00001 0.00000 -0.00345 -0.00435 -0.32375 X14 5.48803 -0.00001 0.00000 -0.00221 -0.00236 5.48567 Y14 -4.63240 0.00001 0.00000 -0.00016 -0.00013 -4.63254 Z14 -0.11000 -0.00001 0.00000 0.00322 0.00342 -0.10658 X15 8.33325 0.00000 0.00000 -0.00229 -0.00246 8.33079 Y15 -4.69035 0.00000 0.00000 -0.00067 -0.00069 -4.69104 Z15 -0.60005 0.00000 0.00000 0.00267 0.00280 -0.59725 X16 4.41172 -0.00006 0.00000 -0.00216 -0.00232 4.40940 Y16 -7.27365 -0.00005 0.00000 -0.00015 -0.00010 -7.27375 Z16 0.07645 0.00000 0.00000 0.00598 0.00648 0.08294 X17 -3.00223 0.00002 0.00000 0.00246 0.00229 -2.99994 Y17 2.66753 0.00001 0.00000 0.00538 0.00529 2.67282 Z17 -1.46119 0.00002 0.00000 -0.00756 -0.00792 -1.46911 X18 -2.74998 0.00000 0.00000 -0.00099 -0.00107 -2.75105 Y18 3.65079 -0.00001 0.00000 0.00346 0.00371 3.65450 Z18 1.76458 -0.00002 0.00000 -0.00686 -0.00733 1.75725 X19 5.19022 -0.00001 0.00000 -0.00082 -0.00102 5.18920 Y19 0.49041 0.00000 0.00000 -0.00273 -0.00295 0.48746 Z19 -2.53938 0.00000 0.00000 -0.00152 -0.00185 -2.54123 X20 7.04415 -0.00001 0.00000 -0.00173 -0.00183 7.04231 Y20 -0.10344 0.00001 0.00000 0.00146 0.00164 -0.10180 Z20 1.38135 0.00000 0.00000 -0.00054 -0.00086 1.38049 X21 3.67938 0.00000 0.00000 -0.00295 -0.00295 3.67643 Y21 0.18602 -0.00001 0.00000 0.00347 0.00406 0.19008 Z21 5.11636 0.00001 0.00000 -0.00114 -0.00140 5.11496 X22 4.73920 0.00001 0.00000 -0.00083 -0.00087 4.73833 Y22 2.84379 0.00000 0.00000 0.00232 0.00272 2.84651 Z22 3.37142 0.00000 0.00000 -0.00161 -0.00219 3.36923 X23 3.26353 -0.00001 0.00000 0.00610 0.00606 3.26960 Y23 8.20260 -0.00001 0.00000 -0.00337 -0.00302 8.19958 Z23 2.84487 0.00000 0.00000 -0.00221 -0.00332 2.84155 X24 0.52790 0.00000 0.00000 0.00419 0.00417 0.53206 Y24 6.47697 -0.00002 0.00000 -0.00114 -0.00069 6.47629 Z24 3.71317 0.00000 0.00000 -0.00380 -0.00465 3.70852 X25 0.22788 0.00000 0.00000 0.00757 0.00753 0.23540 Y25 9.58886 0.00000 0.00000 0.00037 0.00069 9.58955 Z25 2.48138 0.00000 0.00000 -0.00136 -0.00253 2.47885 X26 4.15206 -0.00001 0.00000 0.00697 0.00681 4.15886 Y26 8.97414 -0.00001 0.00000 -0.00082 -0.00097 8.97317 Z26 -1.90299 0.00000 0.00000 -0.00161 -0.00283 -1.90581 X27 1.10221 0.00000 0.00000 0.00824 0.00807 1.11028 Y27 10.30351 0.00000 0.00000 0.00244 0.00225 10.30576 Z27 -2.30957 0.00000 0.00000 -0.00135 -0.00263 -2.31220 X28 2.03092 0.00000 0.00000 0.00607 0.00585 2.03677 Y28 7.64687 0.00001 0.00000 0.00266 0.00227 7.64915 Z28 -4.15416 0.00000 0.00000 -0.00292 -0.00394 -4.15810 X29 8.70657 0.00000 0.00000 -0.00283 -0.00304 8.70353 Y29 -5.76681 0.00001 0.00000 -0.00195 -0.00216 -5.76897 Z29 -2.31915 0.00002 0.00000 0.00333 0.00356 -2.31559 X30 9.30173 -0.00002 0.00000 -0.00216 -0.00229 9.29944 Y30 -5.60037 0.00001 0.00000 0.00025 0.00039 -5.59998 Z30 0.97829 -0.00003 0.00000 0.00314 0.00334 0.98162 X31 9.10897 0.00000 0.00000 -0.00195 -0.00212 9.10685 Y31 -2.79741 -0.00003 0.00000 -0.00097 -0.00103 -2.79843 Z31 -0.85568 0.00000 0.00000 0.00120 0.00111 -0.85457 X32 4.74389 -0.00002 0.00000 -0.00233 -0.00253 4.74136 Y32 -8.27759 0.00002 0.00000 -0.00201 -0.00214 -8.27973 Z32 -1.69372 0.00006 0.00000 0.00711 0.00771 -1.68600 X33 2.39028 0.00013 0.00000 -0.00193 -0.00207 2.38821 Y33 -7.22524 0.00000 0.00000 0.00000 0.00010 -7.22515 Z33 0.44528 -0.00003 0.00000 0.00595 0.00651 0.45179 X34 5.35077 -0.00004 0.00000 -0.00221 -0.00232 5.34845 Y34 -8.30170 0.00002 0.00000 0.00137 0.00158 -8.30012 Z34 1.59822 -0.00006 0.00000 0.00690 0.00749 1.60572 X35 -0.69438 0.00000 0.00000 -0.00170 -0.00189 -0.69627 Y35 -1.47304 0.00002 0.00000 0.00102 0.00090 -1.47214 Z35 -1.70293 0.00003 0.00000 0.00010 0.00013 -1.70280 X36 -3.15631 -0.00002 0.00000 -0.00069 -0.00078 -3.15709 Y36 -2.31025 -0.00001 0.00000 0.00119 0.00146 -2.30879 Z36 1.89454 -0.00001 0.00000 0.00092 0.00110 1.89564 X37 -1.26802 -0.00001 0.00000 -0.00054 -0.00065 -1.26867 Y37 -3.91751 0.00000 0.00000 0.00165 0.00184 -3.91567 Z37 1.20643 -0.00001 0.00000 0.00059 0.00089 1.20732 X38 1.31477 0.00000 0.00000 -0.00087 -0.00105 1.31373 Y38 0.27326 0.00001 0.00000 -0.00003 -0.00015 0.27311 Z38 -1.67609 0.00000 0.00000 -0.00140 -0.00161 -1.67771 X39 0.60055 0.00001 0.00000 -0.00078 -0.00102 0.59953 Y39 0.58381 0.00000 0.00000 -0.00201 -0.00238 0.58143 Z39 -4.07976 0.00000 0.00000 -0.00168 -0.00191 -4.08167 X40 -2.66775 -0.00001 0.00000 -0.00191 -0.00196 -2.66972 Y40 -0.82575 -0.00002 0.00000 0.00031 0.00072 -0.82503 Z40 3.22340 -0.00003 0.00000 0.00231 0.00232 3.22571 X41 -5.73876 -0.00017 0.00000 -0.00064 -0.00076 -5.73951 Y41 -2.29078 -0.00005 0.00000 -0.00014 0.00004 -2.29074 Z41 0.95998 -0.00011 0.00000 0.00068 0.00093 0.96091 X42 -6.62869 0.00015 0.00000 0.00721 0.00704 -6.62165 Y42 -4.02060 0.00013 0.00000 0.01529 0.01528 -4.00532 Z42 -0.84182 0.00017 0.00000 -0.01549 -0.01504 -0.85686 X43 -7.39246 0.00015 0.00000 -0.00870 -0.00879 -7.40125 Y43 -0.43155 -0.00010 0.00000 -0.01786 -0.01758 -0.44913 Z43 1.86868 -0.00005 0.00000 0.01780 0.01790 1.88657 X44 -9.09858 -0.00017 0.00000 0.00658 0.00639 -9.09219 Y44 -3.88772 0.00014 0.00000 0.01246 0.01237 -3.87536 Z44 -1.69704 0.00005 0.00000 -0.01404 -0.01354 -1.71058 X45 -5.38547 -0.00011 0.00000 0.01430 0.01411 -5.37137 Y45 -5.46740 0.00021 0.00000 0.03098 0.03088 -5.43651 Z45 -1.58694 0.00014 0.00000 -0.03009 -0.02952 -1.61646 X46 -9.86792 -0.00014 0.00000 -0.00962 -0.00973 -9.87765 Y46 -0.30460 -0.00018 0.00000 -0.02159 -0.02139 -0.32599 Z46 1.01445 -0.00021 0.00000 0.01993 0.02008 1.03453 X47 -6.72030 -0.00007 0.00000 -0.01467 -0.01472 -6.73501 Y47 0.91855 -0.00023 0.00000 -0.03007 -0.02964 0.88891 Z47 3.25866 -0.00018 0.00000 0.03054 0.03047 3.28914 X48 -10.72413 0.00022 0.00000 -0.00196 -0.00212 -10.72625 Y48 -2.03250 0.00004 0.00000 -0.00632 -0.00631 -2.03881 Z48 -0.77165 0.00012 0.00000 0.00396 0.00432 -0.76734 X49 -9.76609 0.00007 0.00000 0.01284 0.01261 -9.75348 Y49 -5.23109 0.00023 0.00000 0.02512 0.02487 -5.20622 Z49 -3.09212 0.00022 0.00000 -0.02710 -0.02644 -3.11856 X50 -11.12578 0.00010 0.00000 -0.01636 -0.01645 -11.14222 Y50 1.14177 -0.00018 0.00000 -0.03620 -0.03592 1.10585 Z50 1.73577 -0.00011 0.00000 0.03401 0.03404 1.76980 X51 -12.65541 0.00004 0.00000 -0.00251 -0.00269 -12.65809 Y51 -1.93708 0.00002 0.00000 -0.00870 -0.00875 -1.94583 Z51 -1.44720 0.00002 0.00000 0.00530 0.00570 -1.44151 X52 -1.60939 0.00001 0.00000 -0.00082 -0.00097 -1.61036 Y52 -5.55317 0.00002 0.00000 0.00151 0.00157 -5.55160 Z52 0.02735 0.00001 0.00000 0.00095 0.00144 0.02878 X53 0.54828 -0.00002 0.00000 -0.00050 -0.00059 0.54770 Y53 -3.79872 -0.00002 0.00000 0.00145 0.00174 -3.79698 Z53 2.13943 -0.00002 0.00000 0.00042 0.00066 2.14009 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.035920 0.001800 NO RMS Displacement 0.008792 0.001200 NO Predicted change in Energy=-2.858994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882283 1.973622 0.058198 2 8 0 0.587935 3.274014 0.530294 3 6 0 -0.484621 1.287153 -0.061565 4 8 0 -1.408733 2.281296 0.278328 5 6 0 -2.111261 -0.476851 0.714743 6 8 0 -2.163033 -1.835175 1.102749 7 6 0 -2.663983 -0.467879 -0.729498 8 8 0 -2.523884 -1.828038 -1.116088 9 6 0 -1.991590 0.487285 -1.706137 10 8 0 -0.648561 0.819918 -1.384408 11 6 0 -0.874183 4.113373 -1.216576 12 6 0 -1.344259 4.459442 1.253275 13 6 0 -0.756114 3.554748 0.195961 14 6 0 -2.798213 -2.575513 0.059382 15 6 0 -4.299749 -2.672274 0.326145 16 6 0 -2.169901 -3.946969 -0.051256 17 1 0 1.526213 1.475245 0.779647 18 1 0 1.363742 1.997516 -0.924165 19 1 0 -2.750896 0.131339 1.361671 20 1 0 -3.727788 -0.211348 -0.710508 21 1 0 -1.964920 0.029553 -2.694435 22 1 0 -2.581811 1.405080 -1.760304 23 1 0 -1.925129 4.266993 -1.469443 24 1 0 -0.441132 3.420344 -1.940182 25 1 0 -0.351500 5.069604 -1.281297 26 1 0 -2.400054 4.642710 1.047188 27 1 0 -0.817401 5.415188 1.258252 28 1 0 -1.242108 3.984584 2.229769 29 1 0 -4.467787 -3.255354 1.233286 30 1 0 -4.795512 -3.170402 -0.509468 31 1 0 -4.752211 -1.689979 0.469741 32 1 0 -2.317876 -4.491227 0.882761 33 1 0 -1.103414 -3.874452 -0.251474 34 1 0 -2.647202 -4.506666 -0.857600 35 8 0 0.402793 -0.768979 0.897294 36 6 0 1.713089 -1.145600 -1.015581 37 6 0 0.752948 -2.039827 -0.651129 38 6 0 -0.699453 0.108226 0.894180 39 8 0 -0.322403 0.280772 2.165325 40 1 0 1.418251 -0.368529 -1.713892 41 6 0 3.080478 -1.080120 -0.527520 42 6 0 3.590557 -1.971621 0.427189 43 6 0 3.914822 -0.066275 -1.016309 44 6 0 4.896042 -1.849287 0.872989 45 1 0 2.964000 -2.758703 0.828229 46 6 0 5.223558 0.052594 -0.571428 47 1 0 3.528530 0.629905 -1.752940 48 6 0 5.715826 -0.838698 0.374954 49 1 0 5.279574 -2.541795 1.612521 50 1 0 5.857720 0.840273 -0.959632 51 1 0 6.736866 -0.747626 0.727020 52 1 0 0.973805 -2.900230 -0.033069 53 1 0 -0.212529 -2.015662 -1.139723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2324541 0.1709324 0.1142976 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.1915291431 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.1414877391 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000197 0.000118 -0.000989 Ang= 0.12 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32808747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 3270 343. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3279 2803. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874725 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000004524 0.000017826 -0.000014860 2 8 0.000038613 -0.000010328 0.000017672 3 6 -0.000000028 0.000007196 -0.000009447 4 8 -0.000021320 0.000011474 0.000006723 5 6 0.000010149 -0.000009414 -0.000015202 6 8 0.000021605 0.000029956 0.000051323 7 6 0.000004389 -0.000009131 -0.000015782 8 8 0.000006943 -0.000004433 -0.000048364 9 6 0.000001426 -0.000003113 -0.000003050 10 8 0.000006287 -0.000003103 0.000000939 11 6 0.000001545 0.000005651 -0.000002395 12 6 0.000005307 0.000015132 -0.000005073 13 6 -0.000010077 -0.000015490 0.000012441 14 6 -0.000007845 -0.000007751 -0.000006416 15 6 -0.000007887 -0.000011456 -0.000001171 16 6 -0.000004008 -0.000006326 -0.000012891 17 1 -0.000005163 -0.000008455 0.000010548 18 1 -0.000029286 -0.000022111 0.000017926 19 1 -0.000021572 -0.000019746 0.000017727 20 1 -0.000017255 -0.000005201 0.000002912 21 1 -0.000001164 -0.000005372 0.000004314 22 1 0.000000746 -0.000001866 0.000001629 23 1 -0.000018565 -0.000004185 -0.000005206 24 1 -0.000003606 -0.000000485 0.000006622 25 1 0.000011934 -0.000024575 -0.000001551 26 1 -0.000020559 -0.000003234 -0.000003881 27 1 0.000013070 -0.000025878 0.000001750 28 1 0.000003046 0.000012912 0.000018017 29 1 -0.000000433 0.000010627 0.000026119 30 1 -0.000012648 0.000010095 -0.000030231 31 1 -0.000016608 -0.000035766 0.000003993 32 1 -0.000003613 0.000013144 0.000032297 33 1 0.000050825 0.000008024 -0.000012816 34 1 -0.000013564 0.000012562 -0.000038959 35 8 0.000004342 0.000030268 0.000002435 36 6 0.000020958 -0.000011773 -0.000009951 37 6 -0.000024747 -0.000000991 0.000005896 38 6 0.000004867 0.000004375 0.000003711 39 8 -0.000003436 -0.000005466 0.000001528 40 1 -0.000007087 -0.000020134 -0.000006777 41 6 0.000149893 -0.000007726 0.000043355 42 6 -0.000161401 -0.000055444 -0.000113270 43 6 -0.000182280 0.000115646 0.000017241 44 6 0.000211161 -0.000123624 -0.000022947 45 1 0.000104207 -0.000177849 -0.000118067 46 6 0.000137751 0.000117703 0.000148472 47 1 0.000029165 0.000162988 0.000117503 48 6 -0.000184452 0.000032145 -0.000047174 49 1 -0.000014041 -0.000148655 -0.000128981 50 1 -0.000086159 0.000158672 0.000091289 51 1 0.000028371 0.000008221 0.000012816 52 1 0.000014829 0.000006736 0.000010033 53 1 -0.000007144 -0.000002274 -0.000012768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211161 RMS 0.000054690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15703 0.00011 0.00023 0.00038 0.00047 Eigenvalues --- 0.00054 0.00076 0.00108 0.00144 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01117 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01960 0.02175 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06178 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07528 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09546 0.09849 0.10295 Eigenvalues --- 0.10318 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11983 0.12509 0.12531 Eigenvalues --- 0.13221 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18361 0.18484 Eigenvalues --- 0.19174 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22288 0.23119 0.23652 0.24538 Eigenvalues --- 0.24864 0.26406 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36965 0.38523 0.41620 Eigenvalues --- 0.45304 0.45450 0.47295 0.49335 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63356 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76193 0.78959 0.79048 0.79648 0.80427 Eigenvalues --- 0.81277 0.83093 0.83650 0.83830 0.84850 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92847 0.93757 Eigenvalues --- 1.00037 1.01759 1.03257 1.10864 1.14005 Eigenvalues --- 1.28403 1.30716 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67134 -0.38744 -0.34442 0.22257 0.20841 Y37 X35 X37 Z38 X38 1 0.20105 -0.19721 0.17181 -0.16751 -0.11543 RFO step: Lambda0=4.461826325D-10 Lambda=-3.93772985D-06. Linear search not attempted -- option 19 set. TrRot= 0.000337 -0.000173 -0.000067 0.736371 0.000055 -0.736388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83115 0.00000 0.00000 -0.00384 -0.00344 -1.83459 Y1 3.65841 0.00002 0.00000 -0.00894 -0.00908 3.64933 Z1 -0.09472 -0.00001 0.00000 -0.00160 -0.00173 -0.09645 X2 -1.37634 0.00004 0.00000 -0.00778 -0.00738 -1.38372 Y2 6.14216 -0.00001 0.00000 -0.00852 -0.00870 6.13346 Z2 -0.97118 0.00002 0.00000 -0.00210 -0.00234 -0.97352 X3 0.80398 0.00000 0.00000 -0.00187 -0.00148 0.80250 Y3 2.47170 0.00001 0.00000 -0.00431 -0.00449 2.46721 Z3 0.13792 -0.00001 0.00000 -0.00036 -0.00055 0.13737 X4 2.47134 -0.00002 0.00000 -0.00509 -0.00469 2.46665 Y4 4.42683 0.00001 0.00000 -0.00141 -0.00164 4.42519 Z4 -0.48571 0.00001 0.00000 0.00034 0.00001 -0.48570 X5 4.02488 0.00001 0.00000 0.00370 0.00397 4.02885 Y5 -0.71916 -0.00001 0.00000 0.00117 0.00088 -0.71828 Z5 -1.33088 -0.00002 0.00000 0.00056 0.00036 -1.33052 X6 4.23610 0.00002 0.00000 0.01003 0.01022 4.24632 Y6 -3.27546 0.00003 0.00000 0.00308 0.00275 -3.27271 Z6 -2.07699 0.00005 0.00000 -0.00327 -0.00339 -2.08037 X7 5.05447 0.00000 0.00000 0.00036 0.00074 5.05521 Y7 -0.67235 -0.00001 0.00000 -0.00137 -0.00157 -0.67392 Z7 1.40365 -0.00002 0.00000 0.00133 0.00108 1.40474 X8 4.89650 0.00001 0.00000 -0.00120 -0.00083 4.89567 Y8 -3.25558 0.00000 0.00000 -0.00205 -0.00223 -3.25782 Z8 2.11942 -0.00005 0.00000 -0.00148 -0.00162 2.11780 X9 3.69878 0.00000 0.00000 -0.00123 -0.00074 3.69804 Y9 1.06656 0.00000 0.00000 -0.00195 -0.00207 1.06449 Z9 3.25217 0.00000 0.00000 0.00053 0.00027 3.25244 X10 1.13921 0.00001 0.00000 -0.00137 -0.00090 1.13831 Y10 1.58925 0.00000 0.00000 -0.00357 -0.00366 1.58559 Z10 2.63462 0.00000 0.00000 -0.00014 -0.00032 2.63431 X11 1.30019 0.00000 0.00000 -0.01310 -0.01253 1.28766 Y11 7.82716 0.00001 0.00000 -0.00328 -0.00339 7.82377 Z11 2.35213 0.00000 0.00000 -0.00087 -0.00128 2.35084 X12 2.18227 0.00001 0.00000 -0.01156 -0.01117 2.17110 Y12 8.54390 0.00002 0.00000 -0.00224 -0.00254 8.54136 Z12 -2.30717 -0.00001 0.00000 -0.00044 -0.00091 -2.30808 X13 1.13541 -0.00001 0.00000 -0.00942 -0.00898 1.12643 Y13 6.77744 -0.00002 0.00000 -0.00390 -0.00411 6.77334 Z13 -0.32375 0.00001 0.00000 -0.00077 -0.00113 -0.32489 X14 5.48567 -0.00001 0.00000 0.00395 0.00420 5.48986 Y14 -4.63254 -0.00001 0.00000 0.00026 -0.00001 -4.63255 Z14 -0.10658 -0.00001 0.00000 -0.00145 -0.00157 -0.10816 X15 8.33079 -0.00001 0.00000 0.00503 0.00526 8.33605 Y15 -4.69104 -0.00001 0.00000 -0.00070 -0.00104 -4.69208 Z15 -0.59725 0.00000 0.00000 0.00632 0.00609 -0.59116 X16 4.40940 0.00000 0.00000 0.00253 0.00275 4.41215 Y16 -7.27375 -0.00001 0.00000 0.00056 0.00031 -7.27344 Z16 0.08294 -0.00001 0.00000 -0.00783 -0.00781 0.07513 X17 -2.99994 -0.00001 0.00000 -0.00165 -0.00132 -3.00126 Y17 2.67282 -0.00001 0.00000 -0.01141 -0.01158 2.66124 Z17 -1.46911 0.00001 0.00000 -0.00166 -0.00170 -1.47081 X18 -2.75105 -0.00003 0.00000 -0.00475 -0.00428 -2.75533 Y18 3.65450 -0.00002 0.00000 -0.01023 -0.01029 3.64421 Z18 1.75725 0.00002 0.00000 -0.00198 -0.00207 1.75518 X19 5.18920 -0.00002 0.00000 0.00222 0.00247 5.19166 Y19 0.48746 -0.00002 0.00000 0.00541 0.00506 0.49251 Z19 -2.54123 0.00002 0.00000 0.00366 0.00337 -2.53787 X20 7.04231 -0.00002 0.00000 0.00051 0.00090 7.04321 Y20 -0.10180 -0.00001 0.00000 -0.00195 -0.00219 -0.10399 Z20 1.38049 0.00000 0.00000 0.00438 0.00403 1.38452 X21 3.67643 0.00000 0.00000 -0.00112 -0.00057 3.67586 Y21 0.19008 -0.00001 0.00000 -0.00131 -0.00136 0.18872 Z21 5.11496 0.00000 0.00000 0.00085 0.00063 5.11559 X22 4.73833 0.00000 0.00000 -0.00221 -0.00169 4.73664 Y22 2.84651 0.00000 0.00000 -0.00133 -0.00146 2.84505 Z22 3.36923 0.00000 0.00000 0.00015 -0.00022 3.36902 X23 3.26960 -0.00002 0.00000 -0.01420 -0.01361 3.25599 Y23 8.19958 0.00000 0.00000 0.00052 0.00040 8.19998 Z23 2.84155 -0.00001 0.00000 0.00032 -0.00018 2.84136 X24 0.53206 0.00000 0.00000 -0.01146 -0.01086 0.52121 Y24 6.47629 0.00000 0.00000 -0.00445 -0.00450 6.47179 Z24 3.70852 0.00001 0.00000 -0.00110 -0.00143 3.70709 X25 0.23540 0.00001 0.00000 -0.01649 -0.01588 0.21952 Y25 9.58955 -0.00002 0.00000 -0.00535 -0.00544 9.58411 Z25 2.47885 0.00000 0.00000 -0.00194 -0.00237 2.47648 X26 4.15886 -0.00002 0.00000 -0.01286 -0.01244 4.14642 Y26 8.97317 0.00000 0.00000 0.00198 0.00166 8.97483 Z26 -1.90581 0.00000 0.00000 0.00088 0.00031 -1.90551 X27 1.11028 0.00001 0.00000 -0.01519 -0.01477 1.09551 Y27 10.30576 -0.00003 0.00000 -0.00458 -0.00486 10.30089 Z27 -2.31220 0.00000 0.00000 -0.00171 -0.00221 -2.31440 X28 2.03677 0.00000 0.00000 -0.00829 -0.00799 2.02878 Y28 7.64915 0.00001 0.00000 -0.00291 -0.00327 7.64587 Z28 -4.15810 0.00002 0.00000 -0.00028 -0.00071 -4.15881 X29 8.70353 0.00000 0.00000 0.00928 0.00942 8.71295 Y29 -5.76897 0.00001 0.00000 0.00216 0.00175 -5.76723 Z29 -2.31559 0.00003 0.00000 0.00562 0.00542 -2.31018 X30 9.29944 -0.00001 0.00000 0.00000 0.00028 9.29973 Y30 -5.59998 0.00001 0.00000 -0.00413 -0.00443 -5.60441 Z30 0.98162 -0.00003 0.00000 0.00721 0.00697 0.98859 X31 9.10685 -0.00002 0.00000 0.00675 0.00700 9.11385 Y31 -2.79843 -0.00004 0.00000 -0.00083 -0.00120 -2.79963 Z31 -0.85457 0.00000 0.00000 0.01197 0.01163 -0.84294 X32 4.74136 0.00000 0.00000 0.00990 0.01002 4.75139 Y32 -8.27973 0.00001 0.00000 0.00166 0.00134 -8.27839 Z32 -1.68600 0.00003 0.00000 -0.00684 -0.00680 -1.69280 X33 2.38821 0.00005 0.00000 0.00122 0.00145 2.38966 Y33 -7.22515 0.00001 0.00000 0.00107 0.00087 -7.22428 Z33 0.45179 -0.00001 0.00000 -0.01685 -0.01675 0.43504 X34 5.34845 -0.00001 0.00000 -0.00442 -0.00416 5.34429 Y34 -8.30012 0.00001 0.00000 -0.00081 -0.00102 -8.30114 Z34 1.60572 -0.00004 0.00000 -0.00476 -0.00474 1.60098 X35 -0.69627 0.00000 0.00000 0.00459 0.00483 -0.69144 Y35 -1.47214 0.00003 0.00000 -0.00665 -0.00688 -1.47901 Z35 -1.70280 0.00000 0.00000 0.00023 0.00025 -1.70256 X36 -3.15709 0.00002 0.00000 0.00394 0.00431 -3.15278 Y36 -2.30879 -0.00001 0.00000 -0.00334 -0.00339 -2.31218 Z36 1.89564 -0.00001 0.00000 0.00162 0.00177 1.89741 X37 -1.26867 -0.00002 0.00000 0.00120 0.00152 -1.26715 Y37 -3.91567 0.00000 0.00000 -0.00576 -0.00586 -3.92153 Z37 1.20732 0.00001 0.00000 -0.00035 -0.00022 1.20710 X38 1.31373 0.00000 0.00000 0.00214 0.00242 1.31614 Y38 0.27311 0.00000 0.00000 -0.00363 -0.00389 0.26922 Z38 -1.67771 0.00000 0.00000 -0.00010 -0.00023 -1.67794 X39 0.59953 0.00000 0.00000 0.00240 0.00258 0.60211 Y39 0.58143 -0.00001 0.00000 -0.00510 -0.00544 0.57599 Z39 -4.08167 0.00000 0.00000 -0.00028 -0.00040 -4.08207 X40 -2.66972 -0.00001 0.00000 0.00705 0.00751 -2.66221 Y40 -0.82503 -0.00002 0.00000 -0.00542 -0.00543 -0.83046 Z40 3.22571 -0.00001 0.00000 0.00262 0.00269 3.22841 X41 -5.73951 0.00015 0.00000 0.00414 0.00447 -5.73504 Y41 -2.29074 -0.00001 0.00000 0.00312 0.00308 -2.28766 Z41 0.96091 0.00004 0.00000 0.00197 0.00222 0.96313 X42 -6.62165 -0.00016 0.00000 -0.00093 -0.00069 -6.62234 Y42 -4.00532 -0.00006 0.00000 0.00300 0.00292 -4.00240 Z42 -0.85686 -0.00011 0.00000 0.00355 0.00390 -0.85296 X43 -7.40125 -0.00018 0.00000 0.00979 0.01020 -7.39104 Y43 -0.44913 0.00012 0.00000 0.01042 0.01045 -0.43869 Z43 1.88657 0.00002 0.00000 0.00001 0.00026 1.88684 X44 -9.09219 0.00021 0.00000 -0.00026 -0.00006 -9.09225 Y44 -3.87536 -0.00012 0.00000 0.00999 0.00991 -3.86545 Z44 -1.71058 -0.00002 0.00000 0.00321 0.00366 -1.70692 X45 -5.37137 0.00010 0.00000 -0.00535 -0.00518 -5.37654 Y45 -5.43651 -0.00018 0.00000 -0.00281 -0.00295 -5.43946 Z45 -1.61646 -0.00012 0.00000 0.00509 0.00545 -1.61101 X46 -9.87765 0.00014 0.00000 0.01053 0.01091 -9.86674 Y46 -0.32599 0.00012 0.00000 0.01777 0.01781 -0.30818 Z46 1.03453 0.00015 0.00000 -0.00060 -0.00026 1.03427 X47 -6.73501 0.00003 0.00000 0.01378 0.01426 -6.72075 Y47 0.88891 0.00016 0.00000 0.01082 0.01089 0.89980 Z47 3.28914 0.00012 0.00000 -0.00141 -0.00124 3.28790 X48 -10.72625 -0.00018 0.00000 0.00552 0.00579 -10.72046 Y48 -2.03881 0.00003 0.00000 0.01749 0.01747 -2.02134 Z48 -0.76734 -0.00005 0.00000 0.00101 0.00146 -0.76588 X49 -9.75348 -0.00001 0.00000 -0.00419 -0.00407 -9.75755 Y49 -5.20622 -0.00015 0.00000 0.00961 0.00949 -5.19673 Z49 -3.11856 -0.00013 0.00000 0.00456 0.00508 -3.11348 X50 -11.14222 -0.00009 0.00000 0.01508 0.01551 -11.12672 Y50 1.10585 0.00016 0.00000 0.02367 0.02376 1.12961 Z50 1.76980 0.00009 0.00000 -0.00250 -0.00216 1.76765 X51 -12.65809 0.00003 0.00000 0.00609 0.00633 -12.65176 Y51 -1.94583 0.00001 0.00000 0.02313 0.02313 -1.92271 Z51 -1.44151 0.00001 0.00000 0.00053 0.00105 -1.44046 X52 -1.61036 0.00001 0.00000 -0.00169 -0.00145 -1.61181 Y52 -5.55160 0.00001 0.00000 -0.00442 -0.00456 -5.55616 Z52 0.02878 0.00001 0.00000 -0.00130 -0.00110 0.02769 X53 0.54770 -0.00001 0.00000 0.00148 0.00184 0.54954 Y53 -3.79698 0.00000 0.00000 -0.00927 -0.00938 -3.80636 Z53 2.14009 -0.00001 0.00000 -0.00057 -0.00052 2.13957 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.023761 0.001800 NO RMS Displacement 0.006521 0.001200 NO Predicted change in Energy=-1.975155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895518 1.964157 0.059060 2 8 0 0.610408 3.266456 0.531389 3 6 0 -0.476292 1.287681 -0.061468 4 8 0 -1.393275 2.288522 0.277976 5 6 0 -2.115798 -0.464504 0.714230 6 8 0 -2.178496 -1.821651 1.104274 7 6 0 -2.666516 -0.453741 -0.730482 8 8 0 -2.533073 -1.814995 -1.115584 9 6 0 -1.987907 0.497407 -1.706638 10 8 0 -0.642979 0.821747 -1.384438 11 6 0 -0.844181 4.116781 -1.216254 12 6 0 -1.313388 4.465959 1.253332 13 6 0 -0.731264 3.557105 0.196243 14 6 0 -2.814406 -2.559822 0.059865 15 6 0 -4.317051 -2.648776 0.322380 16 6 0 -2.192927 -3.934566 -0.047351 17 1 0 1.535503 1.460873 0.780591 18 1 0 1.377697 1.984724 -0.923065 19 1 0 -2.751423 0.149496 1.359473 20 1 0 -3.728963 -0.191626 -0.713199 21 1 0 -1.963757 0.039876 -2.695105 22 1 0 -2.572525 1.418806 -1.760654 23 1 0 -1.893730 4.278252 -1.469837 24 1 0 -0.415753 3.420716 -1.939702 25 1 0 -0.314372 5.069071 -1.280373 26 1 0 -2.367537 4.657330 1.046466 27 1 0 -0.779277 5.417603 1.259020 28 1 0 -1.215670 3.990121 2.229757 29 1 0 -4.490698 -3.229496 1.229891 30 1 0 -4.812767 -3.145863 -0.513771 31 1 0 -4.765002 -1.664081 0.462956 32 1 0 -2.347915 -4.477561 0.886150 33 1 0 -1.125330 -3.867684 -0.242702 34 1 0 -2.669552 -4.492190 -0.855384 35 8 0 0.396271 -0.774702 0.897160 36 6 0 1.704907 -1.156794 -1.016330 37 6 0 0.741297 -2.046925 -0.650935 38 6 0 -0.699868 0.110236 0.894128 39 8 0 -0.322088 0.279903 2.165402 40 1 0 1.412828 -0.379261 -1.715190 41 6 0 3.072362 -1.095474 -0.528310 42 6 0 3.580087 -1.989746 0.425593 43 6 0 3.909217 -0.082518 -1.015950 44 6 0 4.885703 -1.870962 0.871710 45 1 0 2.951600 -2.776330 0.825726 46 6 0 5.218016 0.032973 -0.570604 47 1 0 3.524740 0.615921 -1.751849 48 6 0 5.707913 -0.861081 0.374950 49 1 0 5.267409 -2.565707 1.610547 50 1 0 5.854051 0.820157 -0.957714 51 1 0 6.728999 -0.772691 0.727380 52 1 0 0.958837 -2.907776 -0.032360 53 1 0 -0.224067 -2.019279 -1.139507 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326162 0.1710372 0.1143826 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.5815244421 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.5314611943 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000018 0.000028 0.002765 Ang= -0.32 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32908032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1531 1259. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2717 1196. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874548 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000000561 -0.000003928 0.000007972 2 8 -0.000014354 0.000000557 0.000005630 3 6 0.000000881 -0.000001321 0.000003728 4 8 0.000006482 0.000001893 0.000004984 5 6 -0.000000867 0.000004825 0.000009489 6 8 -0.000016770 -0.000020675 -0.000041832 7 6 -0.000001693 -0.000000822 0.000006985 8 8 -0.000004805 -0.000001526 0.000020747 9 6 -0.000001970 -0.000003552 0.000002800 10 8 -0.000000812 -0.000013543 0.000000123 11 6 -0.000001173 -0.000003558 0.000005307 12 6 -0.000002904 -0.000002768 0.000010008 13 6 0.000008602 0.000000438 0.000003692 14 6 0.000002263 0.000000409 -0.000003191 15 6 0.000003912 0.000004287 -0.000009127 16 6 0.000005421 0.000009426 -0.000012131 17 1 -0.000001306 0.000000484 -0.000005261 18 1 0.000006679 0.000006428 0.000002572 19 1 0.000013089 0.000011208 -0.000008239 20 1 0.000009545 -0.000000968 -0.000001330 21 1 0.000000918 -0.000001881 0.000000080 22 1 0.000000923 -0.000001582 0.000000605 23 1 0.000007955 0.000001508 0.000004504 24 1 -0.000000325 0.000004869 0.000002956 25 1 -0.000002374 0.000002441 0.000004555 26 1 0.000012836 0.000003298 0.000004557 27 1 -0.000003657 0.000006804 0.000004940 28 1 -0.000001731 -0.000005087 -0.000003675 29 1 0.000000624 -0.000006061 -0.000018370 30 1 0.000011231 -0.000010560 0.000018666 31 1 0.000009464 0.000017521 -0.000005118 32 1 0.000001847 -0.000009852 -0.000031723 33 1 -0.000043280 -0.000005367 0.000006562 34 1 0.000014041 -0.000013533 0.000023814 35 8 -0.000000628 -0.000007012 -0.000007199 36 6 -0.000005342 0.000007264 0.000003659 37 6 0.000007342 -0.000001119 -0.000005042 38 6 -0.000005680 -0.000001699 0.000000983 39 8 -0.000001341 0.000006652 -0.000000514 40 1 0.000004760 0.000005005 0.000004832 41 6 -0.000041895 0.000020219 -0.000001459 42 6 0.000035376 0.000006950 0.000019392 43 6 0.000055117 -0.000031804 -0.000005841 44 6 -0.000062996 0.000041028 0.000006043 45 1 -0.000034005 0.000043427 0.000029785 46 6 -0.000030599 -0.000011494 -0.000028987 47 1 0.000003418 -0.000025646 -0.000025247 48 6 0.000047009 -0.000016093 0.000000782 49 1 -0.000006278 0.000028672 0.000024288 50 1 0.000029040 -0.000035310 -0.000023660 51 1 -0.000011849 -0.000000181 -0.000006955 52 1 -0.000006878 -0.000004329 -0.000007020 53 1 0.000006177 0.000005656 0.000006882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062996 RMS 0.000015654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15703 0.00012 0.00022 0.00037 0.00042 Eigenvalues --- 0.00051 0.00077 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00756 Eigenvalues --- 0.00949 0.01047 0.01118 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01960 0.02175 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06178 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07528 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09850 0.10295 Eigenvalues --- 0.10319 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11984 0.12510 0.12531 Eigenvalues --- 0.13224 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18360 0.18486 Eigenvalues --- 0.19173 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22288 0.23119 0.23652 0.24537 Eigenvalues --- 0.24864 0.26406 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36965 0.38523 0.41621 Eigenvalues --- 0.45304 0.45449 0.47295 0.49334 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63356 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76194 0.78958 0.79048 0.79648 0.80426 Eigenvalues --- 0.81277 0.83094 0.83650 0.83830 0.84850 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92847 0.93756 Eigenvalues --- 1.00037 1.01759 1.03257 1.10864 1.14005 Eigenvalues --- 1.28403 1.30716 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67134 -0.38743 -0.34443 0.22259 0.20840 Y37 X35 X37 Z38 X38 1 0.20105 -0.19722 0.17182 -0.16752 -0.11544 RFO step: Lambda0=1.101341240D-13 Lambda=-4.03148077D-07. Linear search not attempted -- option 19 set. TrRot= -0.000040 -0.000029 0.000109 1.017903 -0.000044 -1.017906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83459 0.00000 0.00000 -0.00022 -0.00025 -1.83484 Y1 3.64933 0.00000 0.00000 -0.00025 -0.00027 3.64905 Z1 -0.09645 0.00001 0.00000 0.00262 0.00283 -0.09362 X2 -1.38372 -0.00001 0.00000 -0.00064 -0.00064 -1.38436 Y2 6.13346 0.00000 0.00000 -0.00070 -0.00069 6.13277 Z2 -0.97352 0.00001 0.00000 0.00132 0.00163 -0.97189 X3 0.80250 0.00000 0.00000 -0.00013 -0.00016 0.80233 Y3 2.46721 0.00000 0.00000 -0.00027 -0.00030 2.46691 Z3 0.13737 0.00000 0.00000 0.00162 0.00184 0.13921 X4 2.46665 0.00001 0.00000 -0.00031 -0.00033 2.46632 Y4 4.42519 0.00000 0.00000 -0.00001 -0.00003 4.42516 Z4 -0.48570 0.00000 0.00000 0.00180 0.00213 -0.48357 X5 4.02885 0.00000 0.00000 -0.00052 -0.00054 4.02832 Y5 -0.71828 0.00000 0.00000 -0.00031 -0.00030 -0.71858 Z5 -1.33052 0.00001 0.00000 0.00022 0.00040 -1.33012 X6 4.24632 -0.00002 0.00000 -0.00160 -0.00161 4.24471 Y6 -3.27271 -0.00002 0.00000 -0.00057 -0.00053 -3.27324 Z6 -2.08037 -0.00004 0.00000 0.00036 0.00045 -2.07992 X7 5.05521 0.00000 0.00000 0.00042 0.00034 5.05555 Y7 -0.67392 0.00000 0.00000 -0.00028 -0.00038 -0.67430 Z7 1.40474 0.00001 0.00000 0.00002 0.00022 1.40496 X8 4.89567 0.00000 0.00000 0.00125 0.00116 4.89682 Y8 -3.25782 0.00000 0.00000 -0.00034 -0.00046 -3.25828 Z8 2.11780 0.00002 0.00000 0.00001 0.00012 2.11791 X9 3.69804 0.00000 0.00000 0.00062 0.00050 3.69854 Y9 1.06449 0.00000 0.00000 -0.00077 -0.00093 1.06356 Z9 3.25244 0.00000 0.00000 0.00065 0.00088 3.25332 X10 1.13831 0.00000 0.00000 0.00041 0.00032 1.13863 Y10 1.58559 -0.00001 0.00000 -0.00100 -0.00113 1.58445 Z10 2.63431 0.00000 0.00000 0.00127 0.00146 2.63577 X11 1.28766 0.00000 0.00000 -0.00054 -0.00061 1.28705 Y11 7.82377 0.00000 0.00000 0.00117 0.00105 7.82482 Z11 2.35084 0.00001 0.00000 0.00030 0.00073 2.35157 X12 2.17110 0.00000 0.00000 -0.00112 -0.00108 2.17002 Y12 8.54136 0.00000 0.00000 -0.00091 -0.00086 8.54050 Z12 -2.30808 0.00001 0.00000 -0.00014 0.00033 -2.30775 X13 1.12643 0.00001 0.00000 -0.00064 -0.00065 1.12578 Y13 6.77334 0.00000 0.00000 -0.00012 -0.00014 6.77320 Z13 -0.32489 0.00000 0.00000 0.00082 0.00120 -0.32368 X14 5.48986 0.00000 0.00000 0.00036 0.00031 5.49017 Y14 -4.63255 0.00000 0.00000 -0.00009 -0.00013 -4.63268 Z14 -0.10816 0.00000 0.00000 -0.00044 -0.00037 -0.10853 X15 8.33605 0.00000 0.00000 0.00019 0.00015 8.33620 Y15 -4.69208 0.00000 0.00000 0.00114 0.00111 -4.69097 Z15 -0.59116 -0.00001 0.00000 -0.00244 -0.00232 -0.59348 X16 4.41215 0.00001 0.00000 0.00142 0.00136 4.41351 Y16 -7.27344 0.00001 0.00000 -0.00054 -0.00059 -7.27403 Z16 0.07513 -0.00001 0.00000 0.00036 0.00030 0.07542 X17 -3.00126 0.00000 0.00000 -0.00122 -0.00122 -3.00248 Y17 2.66124 0.00000 0.00000 -0.00073 -0.00069 2.66055 Z17 -1.47081 -0.00001 0.00000 0.00379 0.00393 -1.46688 X18 -2.75533 0.00001 0.00000 0.00110 0.00103 -2.75430 Y18 3.64421 0.00001 0.00000 0.00071 0.00062 3.64483 Z18 1.75518 0.00000 0.00000 0.00329 0.00348 1.75865 X19 5.19166 0.00001 0.00000 -0.00044 -0.00042 5.19125 Y19 0.49251 0.00001 0.00000 -0.00074 -0.00069 0.49182 Z19 -2.53787 -0.00001 0.00000 -0.00024 0.00001 -2.53786 X20 7.04321 0.00001 0.00000 0.00032 0.00024 7.04346 Y20 -0.10399 0.00000 0.00000 0.00017 0.00007 -0.10392 Z20 1.38452 0.00000 0.00000 -0.00065 -0.00038 1.38414 X21 3.67586 0.00000 0.00000 0.00114 0.00098 3.67684 Y21 0.18872 0.00000 0.00000 -0.00113 -0.00136 0.18735 Z21 5.11559 0.00000 0.00000 0.00048 0.00069 5.11627 X22 4.73664 0.00000 0.00000 0.00038 0.00027 4.73692 Y22 2.84505 0.00000 0.00000 -0.00064 -0.00081 2.84424 Z22 3.36902 0.00000 0.00000 0.00076 0.00108 3.37010 X23 3.25599 0.00001 0.00000 -0.00057 -0.00065 3.25534 Y23 8.19998 0.00000 0.00000 0.00194 0.00180 8.20178 Z23 2.84136 0.00000 0.00000 -0.00014 0.00035 2.84172 X24 0.52121 0.00000 0.00000 -0.00004 -0.00014 0.52107 Y24 6.47179 0.00000 0.00000 0.00167 0.00150 6.47329 Z24 3.70709 0.00000 0.00000 0.00109 0.00145 3.70854 X25 0.21952 0.00000 0.00000 -0.00101 -0.00107 0.21845 Y25 9.58411 0.00000 0.00000 0.00094 0.00081 9.58493 Z25 2.47648 0.00000 0.00000 -0.00038 0.00009 2.47658 X26 4.14642 0.00001 0.00000 -0.00099 -0.00096 4.14546 Y26 8.97483 0.00000 0.00000 -0.00068 -0.00065 8.97419 Z26 -1.90551 0.00000 0.00000 -0.00083 -0.00029 -1.90580 X27 1.09551 0.00000 0.00000 -0.00119 -0.00115 1.09436 Y27 10.30089 0.00001 0.00000 -0.00094 -0.00089 10.30000 Z27 -2.31440 0.00000 0.00000 -0.00060 -0.00008 -2.31448 X28 2.02878 0.00000 0.00000 -0.00160 -0.00152 2.02726 Y28 7.64587 -0.00001 0.00000 -0.00175 -0.00163 7.64424 Z28 -4.15881 0.00000 0.00000 0.00027 0.00071 -4.15810 X29 8.71295 0.00000 0.00000 -0.00059 -0.00059 8.71236 Y29 -5.76723 -0.00001 0.00000 0.00068 0.00071 -5.76651 Z29 -2.31018 -0.00002 0.00000 -0.00240 -0.00230 -2.31248 X30 9.29973 0.00001 0.00000 0.00182 0.00174 9.30147 Y30 -5.60441 -0.00001 0.00000 0.00220 0.00211 -5.60230 Z30 0.98859 0.00002 0.00000 -0.00269 -0.00257 0.98602 X31 9.11385 0.00001 0.00000 -0.00084 -0.00087 9.11298 Y31 -2.79963 0.00002 0.00000 0.00148 0.00145 -2.79818 Z31 -0.84294 -0.00001 0.00000 -0.00380 -0.00359 -0.84652 X32 4.75139 0.00000 0.00000 -0.00093 -0.00095 4.75043 Y32 -8.27839 -0.00001 0.00000 0.00019 0.00021 -8.27818 Z32 -1.69280 -0.00003 0.00000 -0.00064 -0.00073 -1.69354 X33 2.38966 -0.00004 0.00000 0.00176 0.00169 2.39135 Y33 -7.22428 -0.00001 0.00000 -0.00140 -0.00146 -7.22573 Z33 0.43504 0.00001 0.00000 0.00356 0.00346 0.43849 X34 5.34429 0.00001 0.00000 0.00415 0.00405 5.34834 Y34 -8.30114 -0.00001 0.00000 -0.00073 -0.00083 -8.30197 Z34 1.60098 0.00002 0.00000 -0.00124 -0.00131 1.59966 X35 -0.69144 0.00000 0.00000 -0.00051 -0.00051 -0.69195 Y35 -1.47901 -0.00001 0.00000 0.00041 0.00045 -1.47856 Z35 -1.70256 -0.00001 0.00000 0.00014 0.00017 -1.70238 X36 -3.15278 -0.00001 0.00000 -0.00004 -0.00013 -3.15290 Y36 -2.31218 0.00001 0.00000 -0.00090 -0.00099 -2.31316 Z36 1.89741 0.00000 0.00000 -0.00035 -0.00040 1.89702 X37 -1.26715 0.00001 0.00000 0.00017 0.00009 -1.26706 Y37 -3.92153 0.00000 0.00000 -0.00062 -0.00069 -3.92222 Z37 1.20710 -0.00001 0.00000 -0.00046 -0.00053 1.20657 X38 1.31614 -0.00001 0.00000 -0.00045 -0.00045 1.31570 Y38 0.26922 0.00000 0.00000 0.00030 0.00033 0.26955 Z38 -1.67794 0.00000 0.00000 0.00081 0.00096 -1.67698 X39 0.60211 0.00000 0.00000 -0.00059 -0.00053 0.60158 Y39 0.57599 0.00001 0.00000 0.00137 0.00149 0.57748 Z39 -4.08207 0.00000 0.00000 0.00096 0.00111 -4.08096 X40 -2.66221 0.00000 0.00000 0.00003 -0.00009 -2.66230 Y40 -0.83046 0.00001 0.00000 -0.00076 -0.00090 -0.83136 Z40 3.22841 0.00000 0.00000 -0.00050 -0.00048 3.22792 X41 -5.73504 -0.00004 0.00000 -0.00005 -0.00012 -5.73516 Y41 -2.28766 0.00002 0.00000 -0.00070 -0.00074 -2.28840 Z41 0.96313 0.00000 0.00000 -0.00043 -0.00053 0.96260 X42 -6.62234 0.00004 0.00000 -0.00181 -0.00184 -6.62418 Y42 -4.00240 0.00001 0.00000 -0.00347 -0.00344 -4.00585 Z42 -0.85296 0.00002 0.00000 0.00321 0.00302 -0.84994 X43 -7.39104 0.00006 0.00000 0.00186 0.00178 -7.38927 Y43 -0.43869 -0.00003 0.00000 0.00283 0.00275 -0.43593 Z43 1.88684 -0.00001 0.00000 -0.00449 -0.00456 1.88227 X44 -9.09225 -0.00006 0.00000 -0.00151 -0.00152 -9.09377 Y44 -3.86545 0.00004 0.00000 -0.00232 -0.00226 -3.86770 Z44 -1.70692 0.00001 0.00000 0.00241 0.00216 -1.70476 X45 -5.37654 -0.00003 0.00000 -0.00356 -0.00358 -5.38012 Y45 -5.43946 0.00004 0.00000 -0.00676 -0.00672 -5.44617 Z45 -1.61101 0.00003 0.00000 0.00691 0.00669 -1.60432 X46 -9.86674 -0.00003 0.00000 0.00228 0.00221 -9.86453 Y46 -0.30818 -0.00001 0.00000 0.00417 0.00414 -0.30404 Z46 1.03427 -0.00003 0.00000 -0.00547 -0.00560 1.02867 X47 -6.72075 0.00000 0.00000 0.00313 0.00302 -6.71773 Y47 0.89980 -0.00003 0.00000 0.00474 0.00461 0.90440 Z47 3.28790 -0.00003 0.00000 -0.00710 -0.00711 3.28079 X48 -10.72046 0.00005 0.00000 0.00060 0.00057 -10.71989 Y48 -2.02134 -0.00002 0.00000 0.00164 0.00167 -2.01967 Z48 -0.76588 0.00000 0.00000 -0.00208 -0.00229 -0.76816 X49 -9.75755 -0.00001 0.00000 -0.00298 -0.00296 -9.76051 Y49 -5.19673 0.00003 0.00000 -0.00451 -0.00439 -5.20112 Z49 -3.11348 0.00002 0.00000 0.00531 0.00501 -3.10847 X50 -11.12672 0.00003 0.00000 0.00396 0.00389 -11.12283 Y50 1.12961 -0.00004 0.00000 0.00721 0.00715 1.13676 Z50 1.76765 -0.00002 0.00000 -0.00884 -0.00894 1.75870 X51 -12.65176 -0.00001 0.00000 0.00090 0.00088 -12.65088 Y51 -1.92271 0.00000 0.00000 0.00264 0.00270 -1.92000 Z51 -1.44046 -0.00001 0.00000 -0.00283 -0.00308 -1.44354 X52 -1.61181 -0.00001 0.00000 0.00056 0.00050 -1.61130 Y52 -5.55616 0.00000 0.00000 -0.00039 -0.00041 -5.55657 Z52 0.02769 -0.00001 0.00000 -0.00092 -0.00105 0.02663 X53 0.54954 0.00001 0.00000 0.00013 0.00003 0.54957 Y53 -3.80636 0.00001 0.00000 -0.00032 -0.00043 -3.80679 Z53 2.13957 0.00001 0.00000 -0.00035 -0.00037 2.13920 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008944 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-2.284098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896189 1.963784 0.057796 2 8 0 0.611752 3.265886 0.530981 3 6 0 -0.475879 1.287704 -0.062083 4 8 0 -1.392436 2.288913 0.277493 5 6 0 -2.115570 -0.464107 0.714402 6 8 0 -2.178030 -1.821388 1.104239 7 6 0 -2.666981 -0.453042 -0.730124 8 8 0 -2.534425 -1.814341 -1.115376 9 6 0 -1.988328 0.497749 -1.706610 10 8 0 -0.643152 0.821550 -1.384891 11 6 0 -0.842916 4.117791 -1.215830 12 6 0 -1.311338 4.465763 1.254083 13 6 0 -0.729892 3.557261 0.196317 14 6 0 -2.815341 -2.559057 0.060274 15 6 0 -4.317904 -2.646955 0.324050 16 6 0 -2.194829 -3.934230 -0.047583 17 1 0 1.536660 1.460014 0.778566 18 1 0 1.377519 1.984795 -0.924742 19 1 0 -2.750968 0.149782 1.360036 20 1 0 -3.729303 -0.190383 -0.712314 21 1 0 -1.964714 0.040106 -2.695039 22 1 0 -2.572567 1.419393 -1.760512 23 1 0 -1.892453 4.279998 -1.469021 24 1 0 -0.415068 3.421931 -1.939822 25 1 0 -0.312589 5.069818 -1.279570 26 1 0 -2.365529 4.657580 1.047744 27 1 0 -0.776911 5.417236 1.260033 28 1 0 -1.213355 3.989365 2.230221 29 1 0 -4.491175 -3.227946 1.231500 30 1 0 -4.814763 -3.143290 -0.511947 31 1 0 -4.765013 -1.661952 0.465503 32 1 0 -2.348616 -4.476844 0.886409 33 1 0 -1.127413 -3.868088 -0.244771 34 1 0 -2.673161 -4.491791 -0.854759 35 8 0 0.396410 -0.774664 0.897005 36 6 0 1.704452 -1.157644 -1.016451 37 6 0 0.740522 -2.047391 -0.650952 38 6 0 -0.699504 0.110529 0.893856 39 8 0 -0.321448 0.280529 2.165016 40 1 0 1.412466 -0.379885 -1.715109 41 6 0 3.071995 -1.096662 -0.528569 42 6 0 3.580568 -1.992596 0.423236 43 6 0 3.908006 -0.082084 -1.014057 44 6 0 4.886101 -1.873637 0.869617 45 1 0 2.952889 -2.780739 0.821407 46 6 0 5.216657 0.033685 -0.568351 47 1 0 3.522928 0.617518 -1.748443 48 6 0 5.707353 -0.861902 0.375235 49 1 0 5.268520 -2.569686 1.606784 50 1 0 5.851924 0.822286 -0.953675 51 1 0 6.728339 -0.773322 0.727937 52 1 0 0.957688 -2.908255 -0.032248 53 1 0 -0.224886 -2.019260 -1.139447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2326171 0.1710528 0.1143802 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.5819544023 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.5318882417 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000059 0.000143 Ang= -0.02 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= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3303 304. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1287 640. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874548 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000001602 -0.000002644 0.000005234 2 8 -0.000001315 0.000005388 0.000002883 3 6 0.000001726 -0.000001716 0.000003624 4 8 0.000003510 -0.000005072 0.000003726 5 6 -0.000000585 -0.000000710 -0.000003824 6 8 0.000006770 0.000003010 0.000013628 7 6 0.000001158 -0.000003780 -0.000002256 8 8 -0.000000122 -0.000002126 -0.000014501 9 6 0.000000095 -0.000003806 0.000000308 10 8 0.000002877 -0.000001494 0.000000872 11 6 0.000003820 -0.000004563 0.000008115 12 6 0.000003654 -0.000000857 0.000007129 13 6 0.000002460 0.000001486 0.000004428 14 6 -0.000002869 -0.000001270 -0.000006678 15 6 -0.000002777 -0.000003464 -0.000000539 16 6 -0.000010897 -0.000008554 -0.000001566 17 1 0.000002537 0.000002997 0.000000604 18 1 0.000004566 0.000000603 -0.000001921 19 1 -0.000002802 -0.000002140 0.000002858 20 1 -0.000002854 -0.000002989 -0.000000579 21 1 0.000000002 -0.000001770 -0.000001445 22 1 0.000000303 -0.000001787 0.000000682 23 1 0.000002458 -0.000001235 0.000003593 24 1 0.000001726 -0.000003261 0.000000283 25 1 -0.000001455 0.000004090 0.000003072 26 1 -0.000000292 -0.000000548 0.000003341 27 1 -0.000000345 0.000003992 0.000002221 28 1 0.000001101 0.000000590 0.000002032 29 1 -0.000000283 0.000001036 0.000003182 30 1 -0.000007647 0.000003925 -0.000013858 31 1 -0.000006761 -0.000009379 0.000002067 32 1 -0.000002165 0.000002634 0.000008280 33 1 0.000023928 0.000001194 -0.000007246 34 1 -0.000009959 0.000006448 -0.000020008 35 8 -0.000000023 -0.000000030 -0.000001903 36 6 -0.000001900 0.000003255 0.000001643 37 6 0.000000953 -0.000001304 -0.000003112 38 6 0.000001282 0.000001639 -0.000001468 39 8 0.000000352 0.000004035 0.000002088 40 1 0.000001441 0.000001057 0.000001865 41 6 -0.000006737 0.000013160 0.000007459 42 6 0.000007481 -0.000005266 -0.000004613 43 6 0.000012388 -0.000010753 -0.000005220 44 6 -0.000017997 0.000018621 0.000006612 45 1 -0.000009492 0.000012016 0.000009367 46 6 -0.000005988 0.000011337 0.000003355 47 1 0.000002895 0.000003967 0.000004364 48 6 0.000008956 -0.000014794 -0.000012291 49 1 -0.000004833 0.000000234 -0.000000740 50 1 0.000006511 -0.000007641 -0.000005297 51 1 -0.000005576 -0.000000621 -0.000003104 52 1 -0.000001931 -0.000001646 -0.000004059 53 1 0.000001054 -0.000001495 -0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023928 RMS 0.000005963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15703 0.00011 0.00025 0.00030 0.00039 Eigenvalues --- 0.00053 0.00077 0.00108 0.00143 0.00174 Eigenvalues --- 0.00206 0.00222 0.00251 0.00285 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00709 0.00757 Eigenvalues --- 0.00950 0.01047 0.01118 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01960 0.02175 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06178 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07529 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09850 0.10294 Eigenvalues --- 0.10319 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11984 0.12510 0.12531 Eigenvalues --- 0.13227 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18360 0.18488 Eigenvalues --- 0.19174 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22288 0.23119 0.23652 0.24538 Eigenvalues --- 0.24864 0.26406 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36965 0.38523 0.41622 Eigenvalues --- 0.45304 0.45449 0.47295 0.49335 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63356 0.65830 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76194 0.78958 0.79049 0.79648 0.80426 Eigenvalues --- 0.81277 0.83093 0.83650 0.83830 0.84849 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92846 0.93756 Eigenvalues --- 1.00036 1.01759 1.03257 1.10864 1.14005 Eigenvalues --- 1.28403 1.30717 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67133 -0.38743 -0.34443 0.22259 0.20840 Y37 X35 X37 Z38 X38 1 0.20105 -0.19721 0.17182 -0.16752 -0.11543 RFO step: Lambda0=1.174282893D-12 Lambda=-2.09953400D-07. Linear search not attempted -- option 19 set. TrRot= -0.000045 0.000062 -0.000013 0.000007 0.000003 0.000007 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83484 0.00000 0.00000 0.00109 0.00100 -1.83385 Y1 3.64905 0.00000 0.00000 0.00246 0.00250 3.65155 Z1 -0.09362 0.00001 0.00000 0.00016 0.00016 -0.09347 X2 -1.38436 0.00000 0.00000 0.00228 0.00215 -1.38221 Y2 6.13277 0.00001 0.00000 0.00238 0.00242 6.13519 Z2 -0.97189 0.00000 0.00000 0.00049 0.00048 -0.97141 X3 0.80233 0.00000 0.00000 0.00052 0.00044 0.80277 Y3 2.46691 0.00000 0.00000 0.00123 0.00130 2.46821 Z3 0.13921 0.00000 0.00000 0.00019 0.00018 0.13939 X4 2.46632 0.00000 0.00000 0.00144 0.00133 2.46765 Y4 4.42516 -0.00001 0.00000 0.00057 0.00067 4.42583 Z4 -0.48357 0.00000 0.00000 0.00052 0.00050 -0.48307 X5 4.02832 0.00000 0.00000 -0.00049 -0.00053 4.02779 Y5 -0.71858 0.00000 0.00000 0.00071 0.00083 -0.71775 Z5 -1.33012 0.00000 0.00000 -0.00022 -0.00024 -1.33036 X6 4.24471 0.00001 0.00000 -0.00082 -0.00083 4.24389 Y6 -3.27324 0.00000 0.00000 0.00087 0.00099 -3.27225 Z6 -2.07992 0.00001 0.00000 -0.00058 -0.00060 -2.08052 X7 5.05555 0.00000 0.00000 -0.00038 -0.00041 5.05514 Y7 -0.67430 0.00000 0.00000 0.00015 0.00028 -0.67402 Z7 1.40496 0.00000 0.00000 -0.00028 -0.00031 1.40465 X8 4.89682 0.00000 0.00000 -0.00046 -0.00046 4.89637 Y8 -3.25828 0.00000 0.00000 0.00003 0.00015 -3.25812 Z8 2.11791 -0.00001 0.00000 -0.00080 -0.00083 2.11708 X9 3.69854 0.00000 0.00000 -0.00021 -0.00025 3.69829 Y9 1.06356 0.00000 0.00000 -0.00018 -0.00007 1.06350 Z9 3.25332 0.00000 0.00000 0.00021 0.00018 3.25350 X10 1.13863 0.00000 0.00000 0.00001 -0.00004 1.13858 Y10 1.58445 0.00000 0.00000 0.00078 0.00086 1.58531 Z10 2.63577 0.00000 0.00000 0.00008 0.00007 2.63584 X11 1.28705 0.00000 0.00000 0.00247 0.00233 1.28937 Y11 7.82482 0.00000 0.00000 0.00014 0.00022 7.82504 Z11 2.35157 0.00001 0.00000 0.00148 0.00146 2.35303 X12 2.17002 0.00000 0.00000 0.00346 0.00329 2.17331 Y12 8.54050 0.00000 0.00000 0.00135 0.00144 8.54194 Z12 -2.30775 0.00001 0.00000 0.00184 0.00182 -2.30593 X13 1.12578 0.00000 0.00000 0.00243 0.00230 1.12808 Y13 6.77320 0.00000 0.00000 0.00114 0.00122 6.77442 Z13 -0.32368 0.00000 0.00000 0.00108 0.00106 -0.32262 X14 5.49017 0.00000 0.00000 -0.00085 -0.00083 5.48934 Y14 -4.63268 0.00000 0.00000 0.00036 0.00049 -4.63219 Z14 -0.10853 -0.00001 0.00000 -0.00106 -0.00109 -0.10962 X15 8.33620 0.00000 0.00000 -0.00101 -0.00100 8.33520 Y15 -4.69097 0.00000 0.00000 0.00008 0.00025 -4.69072 Z15 -0.59348 0.00000 0.00000 -0.00131 -0.00135 -0.59482 X16 4.41351 -0.00001 0.00000 -0.00112 -0.00107 4.41244 Y16 -7.27403 -0.00001 0.00000 0.00051 0.00063 -7.27340 Z16 0.07542 0.00000 0.00000 -0.00153 -0.00156 0.07387 X17 -3.00248 0.00000 0.00000 0.00075 0.00067 -3.00181 Y17 2.66055 0.00000 0.00000 0.00319 0.00321 2.66376 Z17 -1.46688 0.00000 0.00000 -0.00005 -0.00005 -1.46693 X18 -2.75430 0.00000 0.00000 0.00104 0.00095 -2.75335 Y18 3.64483 0.00000 0.00000 0.00270 0.00273 3.64756 Z18 1.75865 0.00000 0.00000 0.00010 0.00010 1.75875 X19 5.19125 0.00000 0.00000 -0.00042 -0.00048 5.19077 Y19 0.49182 0.00000 0.00000 0.00074 0.00087 0.49269 Z19 -2.53786 0.00000 0.00000 -0.00004 -0.00007 -2.53793 X20 7.04346 0.00000 0.00000 -0.00039 -0.00043 7.04303 Y20 -0.10392 0.00000 0.00000 0.00004 0.00020 -0.10372 Z20 1.38414 0.00000 0.00000 -0.00027 -0.00031 1.38383 X21 3.67684 0.00000 0.00000 -0.00071 -0.00074 3.67610 Y21 0.18735 0.00000 0.00000 -0.00092 -0.00081 0.18654 Z21 5.11627 0.00000 0.00000 -0.00016 -0.00018 5.11609 X22 4.73692 0.00000 0.00000 0.00024 0.00017 4.73708 Y22 2.84424 0.00000 0.00000 -0.00050 -0.00037 2.84387 Z22 3.37010 0.00000 0.00000 0.00107 0.00104 3.37115 X23 3.25534 0.00000 0.00000 0.00253 0.00238 3.25772 Y23 8.20178 0.00000 0.00000 -0.00074 -0.00064 8.20114 Z23 2.84172 0.00000 0.00000 0.00189 0.00187 2.84359 X24 0.52107 0.00000 0.00000 0.00185 0.00174 0.52280 Y24 6.47329 0.00000 0.00000 -0.00015 -0.00008 6.47321 Z24 3.70854 0.00000 0.00000 0.00084 0.00082 3.70936 X25 0.21845 0.00000 0.00000 0.00305 0.00289 0.22134 Y25 9.58493 0.00000 0.00000 0.00049 0.00055 9.58548 Z25 2.47658 0.00000 0.00000 0.00199 0.00197 2.47855 X26 4.14546 0.00000 0.00000 0.00352 0.00335 4.14881 Y26 8.97419 0.00000 0.00000 0.00048 0.00059 8.97478 Z26 -1.90580 0.00000 0.00000 0.00237 0.00234 -1.90345 X27 1.09436 0.00000 0.00000 0.00412 0.00393 1.09829 Y27 10.30000 0.00000 0.00000 0.00178 0.00185 10.30186 Z27 -2.31448 0.00000 0.00000 0.00215 0.00214 -2.31235 X28 2.02726 0.00000 0.00000 0.00348 0.00332 2.03058 Y28 7.64424 0.00000 0.00000 0.00198 0.00207 7.64631 Z28 -4.15810 0.00000 0.00000 0.00155 0.00153 -4.15657 X29 8.71236 0.00000 0.00000 -0.00121 -0.00119 8.71117 Y29 -5.76651 0.00000 0.00000 0.00039 0.00057 -5.76595 Z29 -2.31248 0.00000 0.00000 -0.00149 -0.00153 -2.31401 X30 9.30147 -0.00001 0.00000 -0.00101 -0.00098 9.30049 Y30 -5.60230 0.00000 0.00000 -0.00032 -0.00013 -5.60243 Z30 0.98602 -0.00001 0.00000 -0.00167 -0.00172 0.98430 X31 9.11298 -0.00001 0.00000 -0.00092 -0.00093 9.11205 Y31 -2.79818 -0.00001 0.00000 0.00001 0.00019 -2.79799 Z31 -0.84652 0.00000 0.00000 -0.00092 -0.00096 -0.84749 X32 4.75043 0.00000 0.00000 -0.00145 -0.00139 4.74904 Y32 -8.27818 0.00000 0.00000 0.00082 0.00095 -8.27724 Z32 -1.69354 0.00001 0.00000 -0.00167 -0.00170 -1.69523 X33 2.39135 0.00002 0.00000 -0.00091 -0.00086 2.39049 Y33 -7.22573 0.00000 0.00000 0.00081 0.00090 -7.22483 Z33 0.43849 -0.00001 0.00000 -0.00133 -0.00135 0.43714 X34 5.34834 -0.00001 0.00000 -0.00116 -0.00110 5.34724 Y34 -8.30197 0.00001 0.00000 0.00002 0.00015 -8.30182 Z34 1.59966 -0.00002 0.00000 -0.00202 -0.00205 1.59761 X35 -0.69195 0.00000 0.00000 -0.00075 -0.00078 -0.69273 Y35 -1.47856 0.00000 0.00000 0.00164 0.00170 -1.47687 Z35 -1.70238 0.00000 0.00000 0.00019 0.00018 -1.70221 X36 -3.15290 0.00000 0.00000 -0.00099 -0.00099 -3.15390 Y36 -2.31316 0.00000 0.00000 0.00091 0.00093 -2.31223 Z36 1.89702 0.00000 0.00000 -0.00026 -0.00026 1.89676 X37 -1.26706 0.00000 0.00000 -0.00030 -0.00029 -1.26735 Y37 -3.92222 0.00000 0.00000 0.00144 0.00149 -3.92073 Z37 1.20657 0.00000 0.00000 0.00037 0.00036 1.20693 X38 1.31570 0.00000 0.00000 -0.00030 -0.00036 1.31534 Y38 0.26955 0.00000 0.00000 0.00121 0.00129 0.27083 Z38 -1.67698 0.00000 0.00000 0.00004 0.00002 -1.67696 X39 0.60158 0.00000 0.00000 -0.00049 -0.00056 0.60103 Y39 0.57748 0.00000 0.00000 0.00140 0.00147 0.57895 Z39 -4.08096 0.00000 0.00000 0.00014 0.00013 -4.08083 X40 -2.66230 0.00000 0.00000 -0.00150 -0.00152 -2.66382 Y40 -0.83136 0.00000 0.00000 0.00209 0.00212 -0.82924 Z40 3.22792 0.00000 0.00000 -0.00136 -0.00137 3.22656 X41 -5.73516 -0.00001 0.00000 -0.00115 -0.00116 -5.73632 Y41 -2.28840 0.00001 0.00000 -0.00116 -0.00118 -2.28958 Z41 0.96260 0.00001 0.00000 0.00001 0.00002 0.96262 X42 -6.62418 0.00001 0.00000 -0.00199 -0.00198 -6.62616 Y42 -4.00585 -0.00001 0.00000 -0.00669 -0.00671 -4.01256 Z42 -0.84994 0.00000 0.00000 0.00554 0.00555 -0.84439 X43 -7.38927 0.00001 0.00000 -0.00054 -0.00057 -7.38984 Y43 -0.43593 -0.00001 0.00000 0.00212 0.00208 -0.43385 Z43 1.88227 -0.00001 0.00000 -0.00549 -0.00548 1.87679 X44 -9.09377 -0.00002 0.00000 -0.00203 -0.00202 -9.09580 Y44 -3.86770 0.00002 0.00000 -0.00860 -0.00866 -3.87637 Z44 -1.70476 0.00001 0.00000 0.00527 0.00529 -1.69947 X45 -5.38012 -0.00001 0.00000 -0.00277 -0.00275 -5.38287 Y45 -5.44617 0.00001 0.00000 -0.00992 -0.00992 -5.45610 Z45 -1.60432 0.00001 0.00000 0.01044 0.01044 -1.59388 X46 -9.86453 -0.00001 0.00000 -0.00049 -0.00053 -9.86505 Y46 -0.30404 0.00001 0.00000 0.00043 0.00036 -0.30368 Z46 1.02867 0.00000 0.00000 -0.00598 -0.00597 1.02270 X47 -6.71773 0.00000 0.00000 -0.00012 -0.00016 -6.71789 Y47 0.90440 0.00000 0.00000 0.00613 0.00610 0.91051 Z47 3.28079 0.00000 0.00000 -0.00946 -0.00945 3.27134 X48 -10.71989 0.00001 0.00000 -0.00124 -0.00126 -10.72115 Y48 -2.01967 -0.00001 0.00000 -0.00494 -0.00502 -2.02469 Z48 -0.76816 -0.00001 0.00000 -0.00062 -0.00060 -0.76876 X49 -9.76051 0.00000 0.00000 -0.00270 -0.00268 -9.76320 Y49 -5.20112 0.00000 0.00000 -0.01307 -0.01314 -5.21426 Z49 -3.10847 0.00000 0.00000 0.00974 0.00975 -3.09872 X50 -11.12283 0.00001 0.00000 0.00008 0.00003 -11.12281 Y50 1.13676 -0.00001 0.00000 0.00319 0.00311 1.13986 Z50 1.75870 -0.00001 0.00000 -0.01046 -0.01044 1.74826 X51 -12.65088 -0.00001 0.00000 -0.00126 -0.00128 -12.65216 Y51 -1.92000 0.00000 0.00000 -0.00642 -0.00652 -1.92652 Z51 -1.44354 0.00000 0.00000 -0.00086 -0.00083 -1.44437 X52 -1.61130 0.00000 0.00000 0.00040 0.00043 -1.61087 Y52 -5.55657 0.00000 0.00000 0.00107 0.00111 -5.55546 Z52 0.02663 0.00000 0.00000 0.00067 0.00067 0.02730 X53 0.54957 0.00000 0.00000 -0.00027 -0.00026 0.54930 Y53 -3.80679 0.00000 0.00000 0.00235 0.00242 -3.80437 Z53 2.13920 0.00000 0.00000 0.00018 0.00017 2.13937 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.013139 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-9.741314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892322 1.966491 0.057947 2 8 0 0.605114 3.268002 0.531113 3 6 0 -0.478304 1.287533 -0.062037 4 8 0 -1.396982 2.286828 0.277480 5 6 0 -2.114572 -0.467316 0.714450 6 8 0 -2.174634 -1.824655 1.104319 7 6 0 -2.666042 -0.457290 -0.730045 8 8 0 -2.531199 -1.818390 -1.115179 9 6 0 -1.989036 0.494554 -1.706675 10 8 0 -0.644530 0.821028 -1.384844 11 6 0 -0.851000 4.116534 -1.216134 12 6 0 -1.320552 4.464070 1.253633 13 6 0 -0.737064 3.556554 0.196160 14 6 0 -2.810698 -2.563522 0.060520 15 6 0 -4.313022 -2.654064 0.324409 16 6 0 -2.187784 -3.937576 -0.047245 17 1 0 1.533781 1.464080 0.778775 18 1 0 1.373644 1.988537 -0.924553 19 1 0 -2.751021 0.145466 1.360060 20 1 0 -3.728788 -0.196435 -0.712213 21 1 0 -1.964384 0.036684 -2.694968 22 1 0 -2.575018 1.415067 -1.760929 23 1 0 -1.900818 4.276577 -1.469532 24 1 0 -0.421675 3.421318 -1.939868 25 1 0 -0.322558 5.069612 -1.280028 26 1 0 -2.375073 4.653716 1.047028 27 1 0 -0.788051 5.416630 1.259532 28 1 0 -1.221816 3.988052 2.229873 29 1 0 -4.485244 -3.235276 1.231887 30 1 0 -4.809053 -3.151327 -0.511454 31 1 0 -4.761798 -1.669853 0.465770 32 1 0 -2.340516 -4.480378 0.886757 33 1 0 -1.120596 -3.869501 -0.244524 34 1 0 -2.665162 -4.496086 -0.854231 35 8 0 0.398033 -0.773268 0.896816 36 6 0 1.706849 -1.154259 -1.016448 37 6 0 0.744008 -2.045361 -0.651383 38 6 0 -0.699564 0.109883 0.893845 39 8 0 -0.321698 0.280463 2.164969 40 1 0 1.413836 -0.376266 -1.714429 41 6 0 3.074417 -1.092178 -0.528702 42 6 0 3.584997 -1.990272 0.420056 43 6 0 3.908384 -0.074463 -1.011146 44 6 0 4.890392 -1.870234 0.866594 45 1 0 2.959081 -2.781169 0.815531 46 6 0 5.216851 0.042509 -0.565164 47 1 0 3.521867 0.626692 -1.743338 48 6 0 5.709506 -0.855189 0.375464 49 1 0 5.274386 -2.568075 1.601304 50 1 0 5.850478 0.833634 -0.948014 51 1 0 6.730385 -0.765753 0.728300 52 1 0 0.962219 -2.906150 -0.032940 53 1 0 -0.221477 -2.018281 -1.139777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325714 0.1710420 0.1143504 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.4918486562 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.4417850879 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000001 -0.000817 Ang= -0.09 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= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3287 297. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3306 3299. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874654 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000001313 0.000005014 0.000000650 2 8 0.000001184 -0.000001494 0.000006248 3 6 0.000001067 0.000001665 -0.000000977 4 8 0.000002234 0.000001906 0.000002676 5 6 -0.000002221 0.000000337 0.000004179 6 8 -0.000013823 -0.000006997 -0.000034537 7 6 -0.000002941 -0.000000126 0.000001096 8 8 -0.000004401 -0.000004576 0.000016784 9 6 0.000002392 -0.000004091 0.000000157 10 8 -0.000001548 -0.000004744 0.000002858 11 6 0.000000325 -0.000001037 0.000006383 12 6 0.000000382 0.000002113 0.000008024 13 6 0.000002102 -0.000002077 0.000004936 14 6 0.000000460 -0.000001769 -0.000002619 15 6 0.000001082 0.000000656 -0.000010095 16 6 0.000006280 0.000007274 -0.000014000 17 1 -0.000002206 -0.000001436 -0.000000094 18 1 -0.000001680 0.000000568 0.000004397 19 1 0.000006681 0.000006571 -0.000006004 20 1 0.000006405 0.000001167 -0.000000177 21 1 0.000000134 -0.000002867 0.000002589 22 1 0.000001465 -0.000001412 0.000000496 23 1 0.000004190 -0.000000687 0.000002425 24 1 -0.000000060 0.000001765 0.000004029 25 1 0.000002502 -0.000003710 0.000003350 26 1 0.000006880 0.000001320 0.000003015 27 1 0.000000803 -0.000000530 0.000004182 28 1 0.000000981 -0.000000583 -0.000002505 29 1 -0.000000606 -0.000004422 -0.000013867 30 1 0.000009233 -0.000010411 0.000016777 31 1 0.000010808 0.000014333 -0.000004767 32 1 -0.000000164 -0.000005414 -0.000021976 33 1 -0.000036886 -0.000003587 0.000004416 34 1 0.000010557 -0.000011776 0.000020653 35 8 -0.000001253 0.000002328 -0.000001188 36 6 -0.000004864 0.000001591 -0.000002125 37 6 -0.000000465 -0.000000207 -0.000005307 38 6 -0.000002912 0.000000305 0.000001780 39 8 -0.000001448 0.000004119 -0.000002385 40 1 -0.000000186 -0.000001372 -0.000000696 41 6 -0.000013304 -0.000004755 -0.000012250 42 6 0.000010115 0.000012501 0.000010360 43 6 0.000007435 -0.000006493 -0.000004435 44 6 -0.000012661 0.000011907 0.000001376 45 1 -0.000008548 0.000015598 0.000009082 46 6 -0.000010953 -0.000012029 -0.000015904 47 1 -0.000004471 -0.000013519 -0.000012001 48 6 0.000014961 0.000008546 0.000010634 49 1 0.000006071 0.000020025 0.000017864 50 1 0.000005411 -0.000010959 -0.000006306 51 1 0.000002503 0.000003283 0.000003037 52 1 0.000000882 -0.000000164 -0.000001676 53 1 0.000000761 -0.000001645 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036886 RMS 0.000008074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15703 0.00008 0.00026 0.00029 0.00039 Eigenvalues --- 0.00054 0.00077 0.00108 0.00143 0.00174 Eigenvalues --- 0.00207 0.00222 0.00251 0.00286 0.00339 Eigenvalues --- 0.00438 0.00520 0.00554 0.00710 0.00756 Eigenvalues --- 0.00950 0.01047 0.01118 0.01448 0.01459 Eigenvalues --- 0.01639 0.01814 0.01960 0.02175 0.02486 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06179 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07529 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09545 0.09849 0.10295 Eigenvalues --- 0.10319 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11984 0.12511 0.12531 Eigenvalues --- 0.13229 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18360 0.18490 Eigenvalues --- 0.19174 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22289 0.23119 0.23652 0.24538 Eigenvalues --- 0.24865 0.26406 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36966 0.38523 0.41621 Eigenvalues --- 0.45304 0.45450 0.47295 0.49334 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63355 0.65831 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76194 0.78958 0.79050 0.79648 0.80426 Eigenvalues --- 0.81278 0.83093 0.83650 0.83830 0.84850 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92847 0.93756 Eigenvalues --- 1.00036 1.01759 1.03257 1.10864 1.14005 Eigenvalues --- 1.28403 1.30717 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67133 -0.38743 -0.34444 0.22259 0.20841 Y37 X35 X37 Z38 X38 1 0.20106 -0.19721 0.17182 -0.16751 -0.11543 RFO step: Lambda0=7.630146515D-13 Lambda=-5.91964810D-08. Linear search not attempted -- option 19 set. TrRot= -0.000061 0.000024 0.000022 0.000002 -0.000006 0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83385 0.00000 0.00000 0.00045 0.00038 -1.83347 Y1 3.65155 0.00001 0.00000 0.00141 0.00143 3.65298 Z1 -0.09347 0.00000 0.00000 0.00073 0.00074 -0.09273 X2 -1.38221 0.00000 0.00000 0.00110 0.00102 -1.38119 Y2 6.13519 0.00000 0.00000 0.00125 0.00127 6.13646 Z2 -0.97141 0.00001 0.00000 0.00063 0.00064 -0.97076 X3 0.80277 0.00000 0.00000 0.00016 0.00009 0.80286 Y3 2.46821 0.00000 0.00000 0.00065 0.00067 2.46889 Z3 0.13939 0.00000 0.00000 0.00038 0.00041 0.13979 X4 2.46765 0.00000 0.00000 0.00065 0.00058 2.46823 Y4 4.42583 0.00000 0.00000 0.00022 0.00025 4.42608 Z4 -0.48307 0.00000 0.00000 0.00034 0.00038 -0.48269 X5 4.02779 0.00000 0.00000 -0.00074 -0.00079 4.02700 Y5 -0.71775 0.00000 0.00000 -0.00004 0.00000 -0.71775 Z5 -1.33036 0.00000 0.00000 -0.00017 -0.00013 -1.33049 X6 4.24389 -0.00001 0.00000 -0.00167 -0.00170 4.24219 Y6 -3.27225 -0.00001 0.00000 -0.00026 -0.00022 -3.27247 Z6 -2.08052 -0.00003 0.00000 0.00013 0.00018 -2.08035 X7 5.05514 0.00000 0.00000 -0.00008 -0.00014 5.05499 Y7 -0.67402 0.00000 0.00000 0.00015 0.00020 -0.67383 Z7 1.40465 0.00000 0.00000 -0.00033 -0.00028 1.40437 X8 4.89637 0.00000 0.00000 0.00030 0.00024 4.89660 Y8 -3.25812 0.00000 0.00000 0.00018 0.00023 -3.25790 Z8 2.11708 0.00002 0.00000 -0.00010 -0.00004 2.11704 X9 3.69829 0.00000 0.00000 0.00020 0.00011 3.69840 Y9 1.06350 0.00000 0.00000 0.00003 0.00007 1.06356 Z9 3.25350 0.00000 0.00000 0.00004 0.00008 3.25359 X10 1.13858 0.00000 0.00000 0.00019 0.00011 1.13869 Y10 1.58531 0.00000 0.00000 0.00037 0.00040 1.58571 Z10 2.63584 0.00000 0.00000 0.00028 0.00031 2.63615 X11 1.28937 0.00000 0.00000 0.00174 0.00163 1.29100 Y11 7.82504 0.00000 0.00000 0.00040 0.00043 7.82547 Z11 2.35303 0.00001 0.00000 0.00059 0.00062 2.35366 X12 2.17331 0.00000 0.00000 0.00170 0.00161 2.17493 Y12 8.54194 0.00000 0.00000 0.00039 0.00043 8.54237 Z12 -2.30593 0.00001 0.00000 0.00060 0.00064 -2.30530 X13 1.12808 0.00000 0.00000 0.00130 0.00121 1.12929 Y13 6.77442 0.00000 0.00000 0.00056 0.00059 6.77501 Z13 -0.32262 0.00000 0.00000 0.00055 0.00057 -0.32204 X14 5.48934 0.00000 0.00000 -0.00059 -0.00063 5.48871 Y14 -4.63219 0.00000 0.00000 0.00003 0.00008 -4.63211 Z14 -0.10962 0.00000 0.00000 -0.00028 -0.00022 -0.10984 X15 8.33520 0.00000 0.00000 -0.00072 -0.00076 8.33444 Y15 -4.69072 0.00000 0.00000 0.00025 0.00031 -4.69041 Z15 -0.59482 -0.00001 0.00000 -0.00161 -0.00153 -0.59636 X16 4.41244 0.00001 0.00000 -0.00037 -0.00040 4.41204 Y16 -7.27340 0.00001 0.00000 -0.00005 -0.00001 -7.27341 Z16 0.07387 -0.00001 0.00000 0.00052 0.00057 0.07444 X17 -3.00181 0.00000 0.00000 -0.00006 -0.00012 -3.00193 Y17 2.66376 0.00000 0.00000 0.00172 0.00173 2.66548 Z17 -1.46693 0.00000 0.00000 0.00093 0.00094 -1.46600 X18 -2.75335 0.00000 0.00000 0.00072 0.00063 -2.75271 Y18 3.64756 0.00000 0.00000 0.00173 0.00174 3.64930 Z18 1.75875 0.00000 0.00000 0.00088 0.00089 1.75964 X19 5.19077 0.00001 0.00000 -0.00062 -0.00067 5.19010 Y19 0.49269 0.00001 0.00000 -0.00053 -0.00048 0.49221 Z19 -2.53793 -0.00001 0.00000 -0.00061 -0.00056 -2.53848 X20 7.04303 0.00001 0.00000 -0.00011 -0.00018 7.04285 Y20 -0.10372 0.00000 0.00000 0.00033 0.00038 -0.10334 Z20 1.38383 0.00000 0.00000 -0.00085 -0.00078 1.38305 X21 3.67610 0.00000 0.00000 0.00022 0.00012 3.67623 Y21 0.18654 0.00000 0.00000 -0.00030 -0.00027 0.18628 Z21 5.11609 0.00000 0.00000 -0.00011 -0.00006 5.11603 X22 4.73708 0.00000 0.00000 0.00036 0.00027 4.73735 Y22 2.84387 0.00000 0.00000 -0.00009 -0.00004 2.84382 Z22 3.37115 0.00000 0.00000 0.00029 0.00034 3.37149 X23 3.25772 0.00000 0.00000 0.00189 0.00178 3.25950 Y23 8.20114 0.00000 0.00000 -0.00024 -0.00020 8.20093 Z23 2.84359 0.00000 0.00000 0.00051 0.00055 2.84413 X24 0.52280 0.00000 0.00000 0.00135 0.00124 0.52404 Y24 6.47321 0.00000 0.00000 0.00064 0.00066 6.47387 Z24 3.70936 0.00000 0.00000 0.00061 0.00064 3.71000 X25 0.22134 0.00000 0.00000 0.00231 0.00219 0.22353 Y25 9.58548 0.00000 0.00000 0.00073 0.00076 9.58624 Z25 2.47855 0.00000 0.00000 0.00071 0.00073 2.47928 X26 4.14881 0.00001 0.00000 0.00186 0.00177 4.15058 Y26 8.97478 0.00000 0.00000 -0.00019 -0.00014 8.97464 Z26 -1.90345 0.00000 0.00000 0.00052 0.00057 -1.90288 X27 1.09829 0.00000 0.00000 0.00218 0.00209 1.10039 Y27 10.30186 0.00000 0.00000 0.00069 0.00072 10.30257 Z27 -2.31235 0.00000 0.00000 0.00080 0.00083 -2.31152 X28 2.03058 0.00000 0.00000 0.00135 0.00128 2.03187 Y28 7.64631 0.00000 0.00000 0.00057 0.00060 7.64691 Z28 -4.15657 0.00000 0.00000 0.00053 0.00056 -4.15600 X29 8.71117 0.00000 0.00000 -0.00146 -0.00148 8.70969 Y29 -5.76595 0.00000 0.00000 -0.00021 -0.00015 -5.76610 Z29 -2.31401 -0.00001 0.00000 -0.00153 -0.00146 -2.31547 X30 9.30049 0.00001 0.00000 0.00015 0.00011 9.30059 Y30 -5.60243 -0.00001 0.00000 0.00079 0.00085 -5.60158 Z30 0.98430 0.00002 0.00000 -0.00173 -0.00165 0.98266 X31 9.11205 0.00001 0.00000 -0.00097 -0.00101 9.11104 Y31 -2.79799 0.00001 0.00000 0.00029 0.00035 -2.79763 Z31 -0.84749 0.00000 0.00000 -0.00255 -0.00247 -0.84996 X32 4.74904 0.00000 0.00000 -0.00215 -0.00217 4.74688 Y32 -8.27724 -0.00001 0.00000 0.00020 0.00024 -8.27700 Z32 -1.69523 -0.00002 0.00000 -0.00004 0.00001 -1.69523 X33 2.39049 -0.00004 0.00000 -0.00013 -0.00016 2.39033 Y33 -7.22483 0.00000 0.00000 -0.00021 -0.00017 -7.22500 Z33 0.43714 0.00000 0.00000 0.00267 0.00271 0.43984 X34 5.34724 0.00001 0.00000 0.00125 0.00122 5.34846 Y34 -8.30182 -0.00001 0.00000 -0.00020 -0.00015 -8.30197 Z34 1.59761 0.00002 0.00000 -0.00043 -0.00037 1.59724 X35 -0.69273 0.00000 0.00000 -0.00090 -0.00095 -0.69368 Y35 -1.47687 0.00000 0.00000 0.00107 0.00109 -1.47578 Z35 -1.70221 0.00000 0.00000 0.00031 0.00033 -1.70188 X36 -3.15390 0.00000 0.00000 -0.00055 -0.00061 -3.15451 Y36 -2.31223 0.00000 0.00000 0.00048 0.00049 -2.31174 Z36 1.89676 0.00000 0.00000 -0.00004 -0.00004 1.89672 X37 -1.26735 0.00000 0.00000 -0.00007 -0.00012 -1.26748 Y37 -3.92073 0.00000 0.00000 0.00081 0.00083 -3.91990 Z37 1.20693 -0.00001 0.00000 0.00053 0.00054 1.20747 X38 1.31534 0.00000 0.00000 -0.00056 -0.00061 1.31473 Y38 0.27083 0.00000 0.00000 0.00064 0.00067 0.27150 Z38 -1.67696 0.00000 0.00000 0.00021 0.00024 -1.67672 X39 0.60103 0.00000 0.00000 -0.00083 -0.00087 0.60015 Y39 0.57895 0.00000 0.00000 0.00090 0.00092 0.57987 Z39 -4.08083 0.00000 0.00000 0.00030 0.00033 -4.08050 X40 -2.66382 0.00000 0.00000 -0.00104 -0.00112 -2.66494 Y40 -0.82924 0.00000 0.00000 0.00102 0.00103 -0.82821 Z40 3.22656 0.00000 0.00000 -0.00046 -0.00046 3.22610 X41 -5.73632 -0.00001 0.00000 -0.00051 -0.00057 -5.73689 Y41 -2.28958 0.00000 0.00000 -0.00058 -0.00058 -2.29016 Z41 0.96262 -0.00001 0.00000 -0.00023 -0.00025 0.96237 X42 -6.62616 0.00001 0.00000 -0.00034 -0.00038 -6.62654 Y42 -4.01256 0.00001 0.00000 -0.00253 -0.00253 -4.01509 Z42 -0.84439 0.00001 0.00000 0.00166 0.00164 -0.84275 X43 -7.38984 0.00001 0.00000 -0.00065 -0.00072 -7.39056 Y43 -0.43385 -0.00001 0.00000 0.00028 0.00027 -0.43358 Z43 1.87679 0.00000 0.00000 -0.00237 -0.00240 1.87440 X44 -9.09580 -0.00001 0.00000 -0.00027 -0.00030 -9.09610 Y44 -3.87637 0.00001 0.00000 -0.00350 -0.00352 -3.87989 Z44 -1.69947 0.00000 0.00000 0.00133 0.00130 -1.69818 X45 -5.38287 -0.00001 0.00000 -0.00032 -0.00035 -5.38322 Y45 -5.45610 0.00002 0.00000 -0.00342 -0.00342 -5.45952 Z45 -1.59388 0.00001 0.00000 0.00352 0.00351 -1.59037 X46 -9.86505 -0.00001 0.00000 -0.00057 -0.00063 -9.86569 Y46 -0.30368 -0.00001 0.00000 -0.00065 -0.00067 -0.30435 Z46 1.02270 -0.00002 0.00000 -0.00275 -0.00279 1.01991 X47 -6.71789 0.00000 0.00000 -0.00084 -0.00092 -6.71882 Y47 0.91051 -0.00001 0.00000 0.00170 0.00169 0.91220 Z47 3.27134 -0.00001 0.00000 -0.00373 -0.00375 3.26759 X48 -10.72115 0.00001 0.00000 -0.00037 -0.00042 -10.72157 Y48 -2.02469 0.00001 0.00000 -0.00254 -0.00256 -2.02725 Z48 -0.76876 0.00001 0.00000 -0.00091 -0.00096 -0.76972 X49 -9.76320 0.00001 0.00000 -0.00013 -0.00015 -9.76334 Y49 -5.21426 0.00002 0.00000 -0.00505 -0.00507 -5.21933 Z49 -3.09872 0.00002 0.00000 0.00286 0.00281 -3.09590 X50 -11.12281 0.00001 0.00000 -0.00066 -0.00074 -11.12354 Y50 1.13986 -0.00001 0.00000 0.00007 0.00005 1.13991 Z50 1.74826 -0.00001 0.00000 -0.00444 -0.00449 1.74377 X51 -12.65216 0.00000 0.00000 -0.00031 -0.00036 -12.65252 Y51 -1.92652 0.00000 0.00000 -0.00330 -0.00333 -1.92986 Z51 -1.44437 0.00000 0.00000 -0.00116 -0.00122 -1.44559 X52 -1.61087 0.00000 0.00000 0.00061 0.00057 -1.61030 Y52 -5.55546 0.00000 0.00000 0.00056 0.00057 -5.55489 Z52 0.02730 0.00000 0.00000 0.00068 0.00069 0.02799 X53 0.54930 0.00000 0.00000 -0.00014 -0.00020 0.54910 Y53 -3.80437 0.00000 0.00000 0.00149 0.00152 -3.80285 Z53 2.13937 0.00000 0.00000 0.00061 0.00063 2.14000 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005071 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-2.537247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890412 1.967946 0.057650 2 8 0 0.601816 3.269093 0.530956 3 6 0 -0.479488 1.287466 -0.062133 4 8 0 -1.399225 2.285749 0.277499 5 6 0 -2.113788 -0.469118 0.714612 6 8 0 -2.172221 -1.826624 1.104245 7 6 0 -2.665680 -0.459379 -0.729774 8 8 0 -2.529933 -1.820336 -1.115113 9 6 0 -1.989641 0.493007 -1.706573 10 8 0 -0.645395 0.820751 -1.384909 11 6 0 -0.855388 4.116063 -1.216165 12 6 0 -1.325103 4.463070 1.253637 13 6 0 -0.740705 3.556191 0.196118 14 6 0 -2.808296 -2.565826 0.060647 15 6 0 -4.310465 -2.657506 0.325299 16 6 0 -2.184373 -3.939407 -0.047643 17 1 0 1.532579 1.466195 0.778316 18 1 0 1.371527 1.990605 -0.924946 19 1 0 -2.750765 0.142843 1.360513 20 1 0 -3.728623 -0.199305 -0.711611 21 1 0 -1.964657 0.035037 -2.694817 22 1 0 -2.576467 1.412977 -1.760885 23 1 0 -1.905415 4.274913 -1.469466 24 1 0 -0.425323 3.421374 -1.939967 25 1 0 -0.328044 5.069742 -1.280084 26 1 0 -2.379861 4.651549 1.047126 27 1 0 -0.793650 5.416214 1.259466 28 1 0 -1.225754 3.987179 2.229884 29 1 0 -4.481772 -3.239136 1.232708 30 1 0 -4.806593 -3.154861 -0.510504 31 1 0 -4.759914 -1.673645 0.467233 32 1 0 -2.335682 -4.482219 0.886630 33 1 0 -1.117380 -3.870523 -0.246098 34 1 0 -2.662177 -4.498378 -0.854132 35 8 0 0.399137 -0.772421 0.896603 36 6 0 1.708014 -1.152549 -1.016549 37 6 0 0.745659 -2.044295 -0.651793 38 6 0 -0.699359 0.109591 0.893783 39 8 0 -0.321441 0.280554 2.164849 40 1 0 1.414582 -0.374463 -1.714252 41 6 0 3.075552 -1.089932 -0.528759 42 6 0 3.586855 -1.988687 0.418922 43 6 0 3.908724 -0.071052 -1.010046 44 6 0 4.892152 -1.868118 0.865582 45 1 0 2.961611 -2.780585 0.813391 46 6 0 5.217089 0.046478 -0.563912 47 1 0 3.521673 0.630576 -1.741459 48 6 0 5.710451 -0.851865 0.375665 49 1 0 5.276707 -2.566501 1.599427 50 1 0 5.850088 0.838523 -0.945846 51 1 0 6.731257 -0.762014 0.728593 52 1 0 0.964248 -2.905087 -0.033490 53 1 0 -0.219843 -2.017621 -1.140187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325463 0.1710399 0.1143382 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.4472281215 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.3971656600 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000018 -0.000410 Ang= -0.05 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= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3311 1997. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3301 1949. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874705 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 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 0.000001522 0.000000397 0.000003347 2 8 0.000002097 0.000002100 0.000005357 3 6 0.000001098 -0.000000459 0.000001559 4 8 0.000001012 -0.000001136 0.000003433 5 6 -0.000000647 -0.000000407 -0.000001735 6 8 0.000001724 0.000001260 0.000000678 7 6 0.000000009 -0.000002848 -0.000001926 8 8 -0.000001097 -0.000003394 -0.000007700 9 6 0.000000930 -0.000003722 0.000000047 10 8 0.000001610 -0.000002291 0.000001054 11 6 0.000003410 -0.000002054 0.000005974 12 6 0.000002371 0.000000950 0.000006127 13 6 0.000002064 0.000000073 0.000004801 14 6 -0.000002734 -0.000001255 -0.000004710 15 6 -0.000001761 -0.000002508 -0.000004631 16 6 -0.000007078 -0.000005554 -0.000003944 17 1 0.000000802 0.000001337 0.000001015 18 1 0.000000585 -0.000000610 0.000001001 19 1 -0.000001161 -0.000000642 0.000000848 20 1 -0.000001165 -0.000001716 -0.000000444 21 1 0.000000262 -0.000001907 -0.000000529 22 1 0.000000507 -0.000001675 0.000000460 23 1 0.000000889 -0.000001522 0.000002198 24 1 0.000001248 -0.000001581 0.000001996 25 1 0.000001543 -0.000000702 0.000002841 26 1 0.000001058 -0.000000012 0.000002546 27 1 0.000001121 0.000000827 0.000003041 28 1 0.000000845 0.000000892 0.000001819 29 1 -0.000000665 0.000000701 0.000000142 30 1 -0.000002936 -0.000000492 -0.000005202 31 1 -0.000002337 -0.000004486 -0.000000470 32 1 -0.000001828 0.000002039 0.000003876 33 1 0.000011379 -0.000000007 -0.000005327 34 1 -0.000005621 0.000001705 -0.000010070 35 8 -0.000000435 0.000002052 -0.000000797 36 6 -0.000000171 0.000000293 -0.000001286 37 6 -0.000001729 -0.000000096 -0.000002861 38 6 0.000000085 0.000001036 -0.000000321 39 8 -0.000000371 0.000003432 0.000000973 40 1 0.000000104 -0.000000856 -0.000000024 41 6 -0.000002005 0.000004126 -0.000000107 42 6 -0.000000894 0.000001885 -0.000001975 43 6 0.000001515 -0.000001333 -0.000000232 44 6 -0.000003483 0.000006979 -0.000000485 45 1 -0.000002083 0.000003372 -0.000000395 46 6 -0.000000236 0.000004128 0.000001591 47 1 0.000000852 0.000001002 0.000001362 48 6 0.000001145 0.000000669 -0.000000575 49 1 -0.000000906 0.000001860 -0.000000572 50 1 0.000001273 -0.000000830 0.000000721 51 1 -0.000000342 0.000001460 0.000000220 52 1 -0.000000725 0.000000853 -0.000001226 53 1 -0.000000651 -0.000001331 -0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011379 RMS 0.000002631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15703 0.00006 0.00025 0.00026 0.00039 Eigenvalues --- 0.00054 0.00076 0.00107 0.00143 0.00174 Eigenvalues --- 0.00207 0.00222 0.00251 0.00286 0.00339 Eigenvalues --- 0.00438 0.00520 0.00553 0.00710 0.00756 Eigenvalues --- 0.00950 0.01047 0.01118 0.01448 0.01459 Eigenvalues --- 0.01639 0.01813 0.01960 0.02175 0.02487 Eigenvalues --- 0.02716 0.03005 0.03054 0.03212 0.03351 Eigenvalues --- 0.03422 0.03566 0.03790 0.04220 0.04708 Eigenvalues --- 0.04873 0.05179 0.05301 0.05333 0.05541 Eigenvalues --- 0.05570 0.05654 0.05833 0.05945 0.06015 Eigenvalues --- 0.06179 0.06309 0.06724 0.06796 0.06871 Eigenvalues --- 0.07142 0.07394 0.07529 0.08063 0.08266 Eigenvalues --- 0.09032 0.09464 0.09546 0.09849 0.10295 Eigenvalues --- 0.10319 0.10485 0.10657 0.10729 0.11342 Eigenvalues --- 0.11466 0.11617 0.11984 0.12511 0.12532 Eigenvalues --- 0.13230 0.13497 0.13941 0.14820 0.15361 Eigenvalues --- 0.15617 0.17009 0.17451 0.18360 0.18491 Eigenvalues --- 0.19174 0.19761 0.20694 0.20731 0.21507 Eigenvalues --- 0.21987 0.22289 0.23119 0.23652 0.24538 Eigenvalues --- 0.24865 0.26407 0.27631 0.30716 0.32678 Eigenvalues --- 0.33282 0.36551 0.36966 0.38523 0.41621 Eigenvalues --- 0.45304 0.45450 0.47295 0.49334 0.49497 Eigenvalues --- 0.52444 0.54319 0.56752 0.57294 0.57995 Eigenvalues --- 0.60560 0.62263 0.62931 0.63355 0.65831 Eigenvalues --- 0.68424 0.69001 0.72440 0.73503 0.75218 Eigenvalues --- 0.76194 0.78959 0.79050 0.79648 0.80426 Eigenvalues --- 0.81278 0.83093 0.83650 0.83830 0.84849 Eigenvalues --- 0.85354 0.85848 0.85978 0.86455 0.88302 Eigenvalues --- 0.89161 0.89724 0.91338 0.92847 0.93756 Eigenvalues --- 1.00036 1.01759 1.03257 1.10864 1.14005 Eigenvalues --- 1.28404 1.30717 1.33349 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67132 -0.38742 -0.34444 0.22260 0.20842 Y37 X35 X37 Z38 X38 1 0.20106 -0.19721 0.17181 -0.16751 -0.11542 RFO step: Lambda0=1.555700013D-13 Lambda=-1.06152024D-08. Linear search not attempted -- option 19 set. TrRot= 0.000012 0.000016 -0.000022 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83347 0.00000 0.00000 0.00020 0.00020 -1.83327 Y1 3.65298 0.00000 0.00000 0.00031 0.00032 3.65330 Z1 -0.09273 0.00000 0.00000 -0.00033 -0.00034 -0.09307 X2 -1.38119 0.00000 0.00000 0.00037 0.00036 -1.38083 Y2 6.13646 0.00000 0.00000 0.00036 0.00037 6.13683 Z2 -0.97076 0.00001 0.00000 -0.00012 -0.00013 -0.97090 X3 0.80286 0.00000 0.00000 0.00012 0.00013 0.80299 Y3 2.46889 0.00000 0.00000 0.00019 0.00021 2.46909 Z3 0.13979 0.00000 0.00000 -0.00016 -0.00019 0.13961 X4 2.46823 0.00000 0.00000 0.00024 0.00024 2.46847 Y4 4.42608 0.00000 0.00000 0.00011 0.00014 4.42622 Z4 -0.48269 0.00000 0.00000 -0.00005 -0.00009 -0.48278 X5 4.02700 0.00000 0.00000 0.00018 0.00019 4.02719 Y5 -0.71775 0.00000 0.00000 0.00027 0.00030 -0.71745 Z5 -1.33049 0.00000 0.00000 -0.00002 -0.00006 -1.33055 X6 4.24219 0.00000 0.00000 0.00049 0.00050 4.24269 Y6 -3.27247 0.00000 0.00000 0.00041 0.00044 -3.27203 Z6 -2.08035 0.00000 0.00000 -0.00032 -0.00036 -2.08071 X7 5.05499 0.00000 0.00000 -0.00011 -0.00009 5.05490 Y7 -0.67383 0.00000 0.00000 -0.00001 0.00002 -0.67380 Z7 1.40437 0.00000 0.00000 0.00005 0.00000 1.40438 X8 4.89660 0.00000 0.00000 -0.00042 -0.00039 4.89621 Y8 -3.25790 0.00000 0.00000 -0.00005 -0.00002 -3.25792 Z8 2.11704 -0.00001 0.00000 -0.00020 -0.00024 2.11680 X9 3.69840 0.00000 0.00000 -0.00014 -0.00012 3.69828 Y9 1.06356 0.00000 0.00000 0.00000 0.00002 1.06359 Z9 3.25359 0.00000 0.00000 0.00001 -0.00002 3.25356 X10 1.13869 0.00000 0.00000 -0.00007 -0.00005 1.13864 Y10 1.58571 0.00000 0.00000 0.00018 0.00020 1.58590 Z10 2.63615 0.00000 0.00000 -0.00014 -0.00016 2.63598 X11 1.29100 0.00000 0.00000 0.00030 0.00030 1.29130 Y11 7.82547 0.00000 0.00000 -0.00003 -0.00001 7.82546 Z11 2.35366 0.00001 0.00000 0.00013 0.00011 2.35376 X12 2.17493 0.00000 0.00000 0.00057 0.00054 2.17547 Y12 8.54237 0.00000 0.00000 0.00026 0.00029 8.54265 Z12 -2.30530 0.00001 0.00000 0.00023 0.00020 -2.30510 X13 1.12929 0.00000 0.00000 0.00037 0.00036 1.12965 Y13 6.77501 0.00000 0.00000 0.00018 0.00020 6.77520 Z13 -0.32204 0.00000 0.00000 0.00005 0.00002 -0.32202 X14 5.48871 0.00000 0.00000 -0.00013 -0.00011 5.48860 Y14 -4.63211 0.00000 0.00000 0.00008 0.00011 -4.63200 Z14 -0.10984 0.00000 0.00000 -0.00019 -0.00023 -0.11007 X15 8.33444 0.00000 0.00000 -0.00007 -0.00004 8.33439 Y15 -4.69041 0.00000 0.00000 -0.00026 -0.00021 -4.69063 Z15 -0.59636 0.00000 0.00000 0.00045 0.00039 -0.59597 X16 4.41204 -0.00001 0.00000 -0.00048 -0.00044 4.41159 Y16 -7.27341 -0.00001 0.00000 0.00020 0.00023 -7.27318 Z16 0.07444 0.00000 0.00000 -0.00069 -0.00073 0.07371 X17 -3.00193 0.00000 0.00000 0.00031 0.00030 -3.00163 Y17 2.66548 0.00000 0.00000 0.00044 0.00045 2.66593 Z17 -1.46600 0.00000 0.00000 -0.00052 -0.00052 -1.46652 X18 -2.75271 0.00000 0.00000 0.00001 0.00002 -2.75270 Y18 3.64930 0.00000 0.00000 0.00021 0.00022 3.64953 Z18 1.75964 0.00000 0.00000 -0.00043 -0.00044 1.75920 X19 5.19010 0.00000 0.00000 0.00018 0.00018 5.19028 Y19 0.49221 0.00000 0.00000 0.00051 0.00055 0.49276 Z19 -2.53848 0.00000 0.00000 0.00024 0.00020 -2.53829 X20 7.04285 0.00000 0.00000 -0.00007 -0.00005 7.04280 Y20 -0.10334 0.00000 0.00000 -0.00019 -0.00015 -0.10349 Z20 1.38305 0.00000 0.00000 0.00031 0.00025 1.38331 X21 3.67623 0.00000 0.00000 -0.00032 -0.00029 3.67594 Y21 0.18628 0.00000 0.00000 -0.00006 -0.00003 0.18625 Z21 5.11603 0.00000 0.00000 -0.00002 -0.00006 5.11597 X22 4.73735 0.00000 0.00000 -0.00004 -0.00002 4.73733 Y22 2.84382 0.00000 0.00000 -0.00007 -0.00004 2.84378 Z22 3.37149 0.00000 0.00000 0.00014 0.00010 3.37158 X23 3.25950 0.00000 0.00000 0.00030 0.00030 3.25980 Y23 8.20093 0.00000 0.00000 -0.00020 -0.00017 8.20076 Z23 2.84413 0.00000 0.00000 0.00026 0.00023 2.84436 X24 0.52404 0.00000 0.00000 0.00014 0.00015 0.52419 Y24 6.47387 0.00000 0.00000 -0.00008 -0.00006 6.47381 Z24 3.71000 0.00000 0.00000 -0.00001 -0.00003 3.70997 X25 0.22353 0.00000 0.00000 0.00042 0.00041 0.22394 Y25 9.58624 0.00000 0.00000 0.00004 0.00006 9.58630 Z25 2.47928 0.00000 0.00000 0.00021 0.00018 2.47946 X26 4.15058 0.00000 0.00000 0.00056 0.00054 4.15112 Y26 8.97464 0.00000 0.00000 0.00013 0.00016 8.97480 Z26 -1.90288 0.00000 0.00000 0.00037 0.00033 -1.90255 X27 1.10039 0.00000 0.00000 0.00066 0.00063 1.10101 Y27 10.30257 0.00000 0.00000 0.00032 0.00034 10.30291 Z27 -2.31152 0.00000 0.00000 0.00029 0.00027 -2.31125 X28 2.03187 0.00000 0.00000 0.00063 0.00060 2.03246 Y28 7.64691 0.00000 0.00000 0.00040 0.00042 7.64734 Z28 -4.15600 0.00000 0.00000 0.00016 0.00013 -4.15588 X29 8.70969 0.00000 0.00000 0.00019 0.00021 8.70990 Y29 -5.76610 0.00000 0.00000 0.00003 0.00007 -5.76602 Z29 -2.31547 0.00000 0.00000 0.00035 0.00029 -2.31518 X30 9.30059 0.00000 0.00000 -0.00058 -0.00055 9.30005 Y30 -5.60158 0.00000 0.00000 -0.00070 -0.00066 -5.60224 Z30 0.98266 -0.00001 0.00000 0.00046 0.00040 0.98306 X31 9.11104 0.00000 0.00000 0.00024 0.00025 9.11129 Y31 -2.79763 0.00000 0.00000 -0.00033 -0.00029 -2.79792 Z31 -0.84996 0.00000 0.00000 0.00102 0.00096 -0.84900 X32 4.74688 0.00000 0.00000 0.00021 0.00024 4.74712 Y32 -8.27700 0.00000 0.00000 0.00016 0.00019 -8.27681 Z32 -1.69523 0.00000 0.00000 -0.00049 -0.00053 -1.69576 X33 2.39033 0.00001 0.00000 -0.00057 -0.00053 2.38980 Y33 -7.22500 0.00000 0.00000 0.00045 0.00047 -7.22453 Z33 0.43984 -0.00001 0.00000 -0.00165 -0.00168 0.43816 X34 5.34846 -0.00001 0.00000 -0.00131 -0.00127 5.34719 Y34 -8.30197 0.00000 0.00000 0.00008 0.00012 -8.30186 Z34 1.59724 -0.00001 0.00000 -0.00033 -0.00037 1.59686 X35 -0.69368 0.00000 0.00000 0.00015 0.00015 -0.69352 Y35 -1.47578 0.00000 0.00000 0.00014 0.00015 -1.47562 Z35 -1.70188 0.00000 0.00000 -0.00007 -0.00009 -1.70197 X36 -3.15451 0.00000 0.00000 -0.00011 -0.00008 -3.15459 Y36 -2.31174 0.00000 0.00000 0.00033 0.00034 -2.31140 Z36 1.89672 0.00000 0.00000 -0.00012 -0.00013 1.89659 X37 -1.26748 0.00000 0.00000 -0.00008 -0.00005 -1.26752 Y37 -3.91990 0.00000 0.00000 0.00031 0.00032 -3.91958 Z37 1.20747 0.00000 0.00000 0.00003 0.00001 1.20749 X38 1.31473 0.00000 0.00000 0.00016 0.00016 1.31489 Y38 0.27150 0.00000 0.00000 0.00016 0.00018 0.27168 Z38 -1.67672 0.00000 0.00000 -0.00011 -0.00014 -1.67686 X39 0.60015 0.00000 0.00000 0.00021 0.00020 0.60035 Y39 0.57987 0.00000 0.00000 0.00007 0.00009 0.57996 Z39 -4.08050 0.00000 0.00000 -0.00013 -0.00015 -4.08065 X40 -2.66494 0.00000 0.00000 -0.00015 -0.00012 -2.66506 Y40 -0.82821 0.00000 0.00000 0.00051 0.00052 -0.82769 Z40 3.22610 0.00000 0.00000 -0.00030 -0.00031 3.22579 X41 -5.73689 0.00000 0.00000 -0.00015 -0.00013 -5.73702 Y41 -2.29016 0.00000 0.00000 0.00001 0.00001 -2.29015 Z41 0.96237 0.00000 0.00000 -0.00002 -0.00002 0.96235 X42 -6.62654 0.00000 0.00000 -0.00018 -0.00016 -6.62670 Y42 -4.01509 0.00000 0.00000 -0.00057 -0.00058 -4.01567 Z42 -0.84275 0.00000 0.00000 0.00053 0.00053 -0.84222 X43 -7.39056 0.00000 0.00000 -0.00022 -0.00020 -7.39075 Y43 -0.43358 0.00000 0.00000 0.00011 0.00011 -0.43347 Z43 1.87440 0.00000 0.00000 -0.00037 -0.00036 1.87404 X44 -9.09610 0.00000 0.00000 -0.00029 -0.00027 -9.09637 Y44 -3.87989 0.00001 0.00000 -0.00108 -0.00109 -3.88098 Z44 -1.69818 0.00000 0.00000 0.00075 0.00077 -1.69741 X45 -5.38322 0.00000 0.00000 -0.00014 -0.00012 -5.38335 Y45 -5.45952 0.00000 0.00000 -0.00068 -0.00068 -5.46020 Z45 -1.59037 0.00000 0.00000 0.00082 0.00082 -1.58956 X46 -9.86569 0.00000 0.00000 -0.00032 -0.00030 -9.86599 Y46 -0.30435 0.00000 0.00000 -0.00038 -0.00039 -0.30474 Z46 1.01991 0.00000 0.00000 -0.00016 -0.00014 1.01977 X47 -6.71882 0.00000 0.00000 -0.00020 -0.00018 -6.71900 Y47 0.91220 0.00000 0.00000 0.00057 0.00056 0.91277 Z47 3.26759 0.00000 0.00000 -0.00079 -0.00078 3.26681 X48 -10.72157 0.00000 0.00000 -0.00036 -0.00035 -10.72192 Y48 -2.02725 0.00000 0.00000 -0.00100 -0.00101 -2.02826 Z48 -0.76972 0.00000 0.00000 0.00043 0.00045 -0.76927 X49 -9.76334 0.00000 0.00000 -0.00032 -0.00030 -9.76365 Y49 -5.21933 0.00000 0.00000 -0.00158 -0.00159 -5.22092 Z49 -3.09590 0.00000 0.00000 0.00122 0.00124 -3.09467 X50 -11.12354 0.00000 0.00000 -0.00039 -0.00037 -11.12392 Y50 1.13991 0.00000 0.00000 -0.00031 -0.00033 1.13958 Z50 1.74377 0.00000 0.00000 -0.00041 -0.00039 1.74338 X51 -12.65252 0.00000 0.00000 -0.00046 -0.00045 -12.65297 Y51 -1.92986 0.00000 0.00000 -0.00142 -0.00144 -1.93130 Z51 -1.44559 0.00000 0.00000 0.00064 0.00067 -1.44492 X52 -1.61030 0.00000 0.00000 -0.00009 -0.00007 -1.61036 Y52 -5.55489 0.00000 0.00000 0.00022 0.00023 -5.55466 Z52 0.02799 0.00000 0.00000 0.00016 0.00015 0.02814 X53 0.54910 0.00000 0.00000 -0.00008 -0.00005 0.54905 Y53 -3.80285 0.00000 0.00000 0.00034 0.00036 -3.80249 Z53 2.14000 0.00000 0.00000 0.00002 0.00000 2.14000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001678 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-4.331098D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890412 1.967946 0.057650 2 8 0 0.601816 3.269093 0.530956 3 6 0 -0.479488 1.287466 -0.062133 4 8 0 -1.399225 2.285749 0.277499 5 6 0 -2.113788 -0.469118 0.714612 6 8 0 -2.172221 -1.826624 1.104245 7 6 0 -2.665680 -0.459379 -0.729774 8 8 0 -2.529933 -1.820336 -1.115113 9 6 0 -1.989641 0.493007 -1.706573 10 8 0 -0.645395 0.820751 -1.384909 11 6 0 -0.855388 4.116063 -1.216165 12 6 0 -1.325103 4.463070 1.253637 13 6 0 -0.740705 3.556191 0.196118 14 6 0 -2.808296 -2.565826 0.060647 15 6 0 -4.310465 -2.657506 0.325299 16 6 0 -2.184373 -3.939407 -0.047643 17 1 0 1.532579 1.466195 0.778316 18 1 0 1.371527 1.990605 -0.924946 19 1 0 -2.750765 0.142843 1.360513 20 1 0 -3.728623 -0.199305 -0.711611 21 1 0 -1.964657 0.035037 -2.694817 22 1 0 -2.576467 1.412977 -1.760885 23 1 0 -1.905415 4.274913 -1.469466 24 1 0 -0.425323 3.421374 -1.939967 25 1 0 -0.328044 5.069742 -1.280084 26 1 0 -2.379861 4.651549 1.047126 27 1 0 -0.793650 5.416214 1.259466 28 1 0 -1.225754 3.987179 2.229884 29 1 0 -4.481772 -3.239136 1.232708 30 1 0 -4.806593 -3.154861 -0.510504 31 1 0 -4.759914 -1.673645 0.467233 32 1 0 -2.335682 -4.482219 0.886630 33 1 0 -1.117380 -3.870523 -0.246098 34 1 0 -2.662177 -4.498378 -0.854132 35 8 0 0.399137 -0.772421 0.896603 36 6 0 1.708014 -1.152549 -1.016549 37 6 0 0.745659 -2.044295 -0.651793 38 6 0 -0.699359 0.109591 0.893783 39 8 0 -0.321441 0.280554 2.164849 40 1 0 1.414582 -0.374463 -1.714252 41 6 0 3.075552 -1.089932 -0.528759 42 6 0 3.586855 -1.988687 0.418922 43 6 0 3.908724 -0.071052 -1.010046 44 6 0 4.892152 -1.868118 0.865582 45 1 0 2.961611 -2.780585 0.813391 46 6 0 5.217089 0.046478 -0.563912 47 1 0 3.521673 0.630576 -1.741459 48 6 0 5.710451 -0.851865 0.375665 49 1 0 5.276707 -2.566501 1.599427 50 1 0 5.850088 0.838523 -0.945846 51 1 0 6.731257 -0.762014 0.728593 52 1 0 0.964248 -2.905087 -0.033490 53 1 0 -0.219843 -2.017621 -1.140187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325463 0.1710399 0.1143382 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31898 -19.27085 -19.27077 -19.26777 -19.26062 Alpha occ. eigenvalues -- -19.26017 -19.25447 -10.39917 -10.39847 -10.39775 Alpha occ. eigenvalues -- -10.39357 -10.35030 -10.34865 -10.34176 -10.33696 Alpha occ. eigenvalues -- -10.32952 -10.31375 -10.31346 -10.30441 -10.30396 Alpha occ. eigenvalues -- -10.30256 -10.29926 -10.29888 -10.27633 -10.27576 Alpha occ. eigenvalues -- -10.27470 -10.27397 -1.23194 -1.21419 -1.20169 Alpha occ. eigenvalues -- -1.16344 -1.11246 -1.10879 -1.02236 -0.98208 Alpha occ. eigenvalues -- -0.92323 -0.91479 -0.91392 -0.86390 -0.85612 Alpha occ. eigenvalues -- -0.84545 -0.84196 -0.80794 -0.80310 -0.79525 Alpha occ. eigenvalues -- -0.74605 -0.74128 -0.73174 -0.71506 -0.69419 Alpha occ. eigenvalues -- -0.68578 -0.67120 -0.66431 -0.63107 -0.62370 Alpha occ. eigenvalues -- -0.61200 -0.60764 -0.60042 -0.58804 -0.58420 Alpha occ. eigenvalues -- -0.56486 -0.56414 -0.55896 -0.55448 -0.54977 Alpha occ. eigenvalues -- -0.54809 -0.54113 -0.53780 -0.52146 -0.51908 Alpha occ. eigenvalues -- -0.51374 -0.50648 -0.50372 -0.49120 -0.48601 Alpha occ. eigenvalues -- -0.48202 -0.48130 -0.47907 -0.47557 -0.47281 Alpha occ. eigenvalues -- -0.46900 -0.45951 -0.45779 -0.45291 -0.44803 Alpha occ. eigenvalues -- -0.44500 -0.44284 -0.44111 -0.43426 -0.42968 Alpha occ. eigenvalues -- -0.42171 -0.41193 -0.39124 -0.38102 -0.37598 Alpha occ. eigenvalues -- -0.37035 -0.35780 -0.35425 -0.34748 -0.33006 Alpha occ. eigenvalues -- -0.30661 Alpha virt. eigenvalues -- -0.06043 0.02792 0.04821 0.10686 0.11291 Alpha virt. eigenvalues -- 0.12034 0.12416 0.13443 0.14063 0.14738 Alpha virt. eigenvalues -- 0.15302 0.15744 0.16274 0.16540 0.17087 Alpha virt. eigenvalues -- 0.17481 0.17755 0.18304 0.18546 0.19225 Alpha virt. eigenvalues -- 0.19378 0.19997 0.20454 0.20738 0.21261 Alpha virt. eigenvalues -- 0.21831 0.22278 0.22393 0.22502 0.23503 Alpha virt. eigenvalues -- 0.23599 0.23974 0.24697 0.25131 0.25646 Alpha virt. eigenvalues -- 0.26139 0.26686 0.26808 0.28167 0.29155 Alpha virt. eigenvalues -- 0.30031 0.30381 0.31006 0.31184 0.32011 Alpha virt. eigenvalues -- 0.32159 0.32389 0.33931 0.34421 0.34901 Alpha virt. eigenvalues -- 0.35535 0.35818 0.36464 0.36698 0.37099 Alpha virt. eigenvalues -- 0.38135 0.38858 0.39163 0.39735 0.40176 Alpha virt. eigenvalues -- 0.41295 0.41606 0.42036 0.43423 0.44170 Alpha virt. eigenvalues -- 0.44609 0.45995 0.46291 0.47119 0.47559 Alpha virt. eigenvalues -- 0.47970 0.48232 0.49069 0.49347 0.49671 Alpha virt. eigenvalues -- 0.50558 0.50856 0.51118 0.51881 0.52049 Alpha virt. eigenvalues -- 0.52672 0.52896 0.53070 0.53484 0.53795 Alpha virt. eigenvalues -- 0.54172 0.54989 0.55735 0.56157 0.56700 Alpha virt. eigenvalues -- 0.56956 0.58608 0.58855 0.59228 0.59521 Alpha virt. eigenvalues -- 0.59845 0.60283 0.61017 0.61208 0.62240 Alpha virt. eigenvalues -- 0.62600 0.63651 0.64217 0.64393 0.65107 Alpha virt. eigenvalues -- 0.65664 0.65987 0.66593 0.66611 0.67327 Alpha virt. eigenvalues -- 0.67628 0.67871 0.68065 0.68275 0.68303 Alpha virt. eigenvalues -- 0.68964 0.69328 0.69453 0.69941 0.70340 Alpha virt. eigenvalues -- 0.70939 0.71302 0.71677 0.72139 0.72287 Alpha virt. eigenvalues -- 0.72809 0.73677 0.73986 0.75073 0.75707 Alpha virt. eigenvalues -- 0.75972 0.76820 0.77612 0.78229 0.78941 Alpha virt. eigenvalues -- 0.80044 0.81024 0.81683 0.82179 0.82474 Alpha virt. eigenvalues -- 0.83467 0.84876 0.85978 0.86187 0.87624 Alpha virt. eigenvalues -- 0.89241 0.89670 0.90476 0.91356 0.91864 Alpha virt. eigenvalues -- 0.92557 0.93109 0.93894 0.95387 0.96382 Alpha virt. eigenvalues -- 0.96877 0.97225 0.97559 0.98243 0.99231 Alpha virt. eigenvalues -- 0.99846 1.01126 1.01675 1.03148 1.04175 Alpha virt. eigenvalues -- 1.05068 1.05627 1.05953 1.07452 1.07753 Alpha virt. eigenvalues -- 1.08695 1.10005 1.10991 1.11757 1.12597 Alpha virt. eigenvalues -- 1.12729 1.14036 1.14960 1.15760 1.16081 Alpha virt. eigenvalues -- 1.17131 1.18349 1.19635 1.20982 1.21636 Alpha virt. eigenvalues -- 1.22231 1.22588 1.24035 1.25273 1.26529 Alpha virt. eigenvalues -- 1.27852 1.28547 1.29756 1.30813 1.31288 Alpha virt. eigenvalues -- 1.32714 1.33932 1.34962 1.36791 1.37087 Alpha virt. eigenvalues -- 1.38844 1.39787 1.40090 1.42136 1.42944 Alpha virt. eigenvalues -- 1.43939 1.45240 1.45666 1.45876 1.47368 Alpha virt. eigenvalues -- 1.48490 1.49498 1.49757 1.51124 1.51732 Alpha virt. eigenvalues -- 1.52342 1.53165 1.53468 1.53764 1.54197 Alpha virt. eigenvalues -- 1.54578 1.54642 1.55334 1.56274 1.56764 Alpha virt. eigenvalues -- 1.57383 1.57802 1.58508 1.59453 1.60168 Alpha virt. eigenvalues -- 1.60428 1.60676 1.61702 1.62446 1.63065 Alpha virt. eigenvalues -- 1.63330 1.63938 1.64370 1.65049 1.65634 Alpha virt. eigenvalues -- 1.66023 1.66659 1.66785 1.67543 1.67914 Alpha virt. eigenvalues -- 1.68271 1.69332 1.70357 1.71333 1.71819 Alpha virt. eigenvalues -- 1.72334 1.72489 1.72723 1.73411 1.73792 Alpha virt. eigenvalues -- 1.74525 1.74883 1.76905 1.77669 1.78082 Alpha virt. eigenvalues -- 1.79221 1.79373 1.80009 1.80897 1.81537 Alpha virt. eigenvalues -- 1.81889 1.82545 1.83444 1.84220 1.84356 Alpha virt. eigenvalues -- 1.84906 1.85326 1.85962 1.86448 1.87889 Alpha virt. eigenvalues -- 1.88775 1.89267 1.90022 1.90737 1.91740 Alpha virt. eigenvalues -- 1.92364 1.93311 1.93615 1.94718 1.95301 Alpha virt. eigenvalues -- 1.95932 1.96425 1.97020 1.97859 1.98009 Alpha virt. eigenvalues -- 1.98347 1.98801 1.99353 1.99414 1.99919 Alpha virt. eigenvalues -- 2.00211 2.00557 2.01413 2.02124 2.02578 Alpha virt. eigenvalues -- 2.03041 2.04253 2.05459 2.05988 2.06697 Alpha virt. eigenvalues -- 2.08896 2.10035 2.11179 2.12907 2.14913 Alpha virt. eigenvalues -- 2.16439 2.17200 2.18035 2.19663 2.20170 Alpha virt. eigenvalues -- 2.21355 2.22676 2.23813 2.24917 2.25443 Alpha virt. eigenvalues -- 2.25931 2.26611 2.26754 2.27992 2.29243 Alpha virt. eigenvalues -- 2.32767 2.33526 2.34167 2.34918 2.35494 Alpha virt. eigenvalues -- 2.36282 2.37721 2.38702 2.38985 2.40306 Alpha virt. eigenvalues -- 2.40422 2.41050 2.41928 2.43096 2.44077 Alpha virt. eigenvalues -- 2.45015 2.45154 2.45869 2.48095 2.49441 Alpha virt. eigenvalues -- 2.50618 2.51083 2.52421 2.53326 2.54410 Alpha virt. eigenvalues -- 2.54664 2.55850 2.57192 2.59946 2.60522 Alpha virt. eigenvalues -- 2.60744 2.60894 2.61380 2.62430 2.62566 Alpha virt. eigenvalues -- 2.63451 2.63756 2.64550 2.64975 2.65230 Alpha virt. eigenvalues -- 2.66264 2.66746 2.67407 2.68296 2.68675 Alpha virt. eigenvalues -- 2.69690 2.70132 2.70860 2.71349 2.71951 Alpha virt. eigenvalues -- 2.72125 2.73131 2.74033 2.75081 2.76130 Alpha virt. eigenvalues -- 2.76568 2.77245 2.77629 2.78171 2.80575 Alpha virt. eigenvalues -- 2.81334 2.82924 2.83897 2.85175 2.85948 Alpha virt. eigenvalues -- 2.87203 2.87964 2.88816 2.89916 2.90405 Alpha virt. eigenvalues -- 2.92302 2.92714 2.93386 2.93608 2.95568 Alpha virt. eigenvalues -- 2.96208 2.96902 2.97542 2.97989 2.99248 Alpha virt. eigenvalues -- 3.00203 3.00544 3.02054 3.02788 3.03771 Alpha virt. eigenvalues -- 3.04984 3.06117 3.07136 3.08358 3.09820 Alpha virt. eigenvalues -- 3.10931 3.12111 3.13207 3.14765 3.15647 Alpha virt. eigenvalues -- 3.16290 3.18415 3.18858 3.20905 3.22242 Alpha virt. eigenvalues -- 3.23669 3.24638 3.25354 3.25944 3.26933 Alpha virt. eigenvalues -- 3.27968 3.28727 3.29744 3.31649 3.32043 Alpha virt. eigenvalues -- 3.33220 3.34672 3.36491 3.38138 3.39033 Alpha virt. eigenvalues -- 3.39842 3.42093 3.43139 3.44167 3.44931 Alpha virt. eigenvalues -- 3.45547 3.46405 3.49666 3.52725 3.53461 Alpha virt. eigenvalues -- 3.56486 3.57002 3.58496 3.61644 3.62921 Alpha virt. eigenvalues -- 3.68400 3.74306 3.75614 3.85048 3.87125 Alpha virt. eigenvalues -- 3.87406 3.87830 3.88495 3.90072 3.90813 Alpha virt. eigenvalues -- 3.92586 3.92723 3.93426 3.95128 3.96442 Alpha virt. eigenvalues -- 3.99332 4.05119 4.06643 4.09699 4.10768 Alpha virt. eigenvalues -- 4.12421 4.13321 4.15457 4.17999 4.19346 Alpha virt. eigenvalues -- 4.21942 4.23357 4.23909 4.27003 4.27170 Alpha virt. eigenvalues -- 4.29648 4.34586 4.38107 4.38944 4.43416 Alpha virt. eigenvalues -- 4.46453 4.56850 4.92933 5.02721 5.05650 Alpha virt. eigenvalues -- 5.13272 5.15570 5.16854 5.18868 5.22216 Alpha virt. eigenvalues -- 5.23833 5.25189 5.33627 5.39858 5.41297 Alpha virt. eigenvalues -- 5.46434 5.50651 5.53691 5.63843 5.67937 Alpha virt. eigenvalues -- 5.80484 5.84267 5.94042 5.97667 23.64096 Alpha virt. eigenvalues -- 23.74077 23.79308 23.80470 23.86307 23.91751 Alpha virt. eigenvalues -- 23.94307 23.95814 23.97547 24.02463 24.04363 Alpha virt. eigenvalues -- 24.04669 24.05451 24.06242 24.08246 24.08456 Alpha virt. eigenvalues -- 24.18730 24.23437 24.27626 24.32097 49.96337 Alpha virt. eigenvalues -- 50.06436 50.08348 50.08585 50.09534 50.12078 Alpha virt. eigenvalues -- 50.13941 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.037607 2 O -0.373978 3 C 0.059336 4 O -0.371102 5 C 0.051390 6 O -0.379162 7 C -0.062001 8 O -0.368684 9 C 0.009630 10 O -0.374378 11 C -0.245458 12 C -0.268541 13 C 0.120229 14 C 0.116424 15 C -0.243514 16 C -0.267454 17 H 0.152266 18 H 0.138658 19 H 0.160601 20 H 0.166036 21 H 0.151389 22 H 0.152567 23 H 0.134433 24 H 0.127459 25 H 0.132666 26 H 0.134475 27 H 0.135263 28 H 0.125648 29 H 0.133806 30 H 0.133629 31 H 0.124955 32 H 0.136203 33 H 0.131805 34 H 0.136348 35 O -0.284874 36 C -0.075556 37 C -0.225845 38 C 0.425683 39 O -0.400368 40 H 0.159005 41 C -0.051525 42 C -0.078791 43 C -0.092582 44 C -0.123998 45 H 0.134776 46 C -0.122975 47 H 0.141468 48 C -0.102048 49 H 0.136274 50 H 0.136453 51 H 0.138514 52 H 0.164116 53 H 0.173720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328531 2 O -0.373978 3 C 0.059336 4 O -0.371102 5 C 0.211991 6 O -0.379162 7 C 0.104034 8 O -0.368684 9 C 0.313586 10 O -0.374378 11 C 0.149100 12 C 0.126845 13 C 0.120229 14 C 0.116424 15 C 0.148876 16 C 0.136903 35 O -0.284874 36 C 0.083449 37 C 0.111990 38 C 0.425683 39 O -0.400368 41 C -0.051525 42 C 0.055985 43 C 0.048886 44 C 0.012276 46 C 0.013479 48 C 0.036467 Electronic spatial extent (au): = 9810.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1904 Y= -0.7928 Z= -5.5096 Tot= 5.5696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4646 YY= -143.2917 ZZ= -168.5958 XY= -3.8803 XZ= 3.0983 YZ= -7.3591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3194 YY= 2.4923 ZZ= -22.8118 XY= -3.8803 XZ= 3.0983 YZ= -7.3591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8513 YYY= 2.2354 ZZZ= -20.2469 XYY= -43.2180 XXY= -10.9816 XXZ= 16.6223 XZZ= -7.3964 YZZ= 11.0714 YYZ= 4.0051 XYZ= -21.9060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6037.0256 YYYY= -4606.7394 ZZZZ= -1093.4485 XXXY= 83.2391 XXXZ= 152.0785 YYYX= -9.8823 YYYZ= -57.5513 ZZZX= 28.1492 ZZZY= -11.8261 XXYY= -1895.8919 XXZZ= -1344.8729 YYZZ= -1011.2951 XXYZ= -129.7735 YYXZ= 27.7650 ZZXY= -7.2270 N-N= 2.818397165660D+03 E-N=-8.687579694098D+03 KE= 1.299491402579D+03 1\1\GINC-CX1-1-11-4\FTS\RwB97XD\6-311G(d,p)\C20H26O7\RZEPA\15-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 Card Required\\0,1\C,-0.9702298386,1.9330750253,-0.049068611\O,-0.73089387 95,3.2472749781,-0.5137060532\C,0.4248552586,1.3064781257,0.0739754381 \O,1.306131039,2.3421809358,-0.2554291209\C,2.1309960062,-0.379818795, -0.7040639411\O,2.2448677784,-1.7317157285,-1.1008732105\C,2.674987222 5,-0.3565742937,0.7431619655\O,2.5911710276,-1.7240054579,1.1202888153 \C,1.9571087434,0.5628127653,1.7217237788\O,0.6025673903,0.8391195784, 1.3949893645\C,0.6831673529,4.1410597185,1.2455016999\C,1.1509210258,4 .5204266544,-1.2199098588\C,0.5975932068,3.5851784778,-0.1704169283\C, 2.9044990346,-2.4512075337,-0.0581240388\C,4.4103943707,-2.4820594399, -0.3155781129\C,2.3347486858,-3.8489230755,0.0393910865\H,-1.588553766 7,1.4105139072,-0.7757716989\H,-1.4566739683,1.9311284988,0.931159654\ H,2.7464826719,0.2604675104,-1.3433083665\H,3.7269147103,-0.0546828413 ,0.7318794118\H,1.9453749645,0.098574856,2.7072851818\H,2.5068960143,1 .5048852847,1.7841145058\H,1.7248532728,4.339747471,1.5050508645\H,0.2 773121529,3.4258256331,1.9632480579\H,0.1182890498,5.072818725,1.31197 75011\H,2.1963933552,4.7491740982,-1.0069619802\H,0.5822993812,5.45188 71114,-1.2232042019\H,1.0752167301,4.046572935,-2.1992628372\H,4.60896 81952,-3.0512878967,-1.2252927164\H,4.9216625228,-2.9642290463,0.51999 93519\H,4.8213540714,-1.4804441257,-0.4497794858\H,2.5119397509,-4.379 9988532,-0.8970745173\H,1.2649081897,-3.8233075993,0.2327540277\H,2.83 02827686,-4.3932135542,0.8452221757\O,-0.3670788032,-0.780946932,-0.90 05960531\C,-1.6692947713,-1.2233226832,1.0037002705\C,-0.6707190215,-2 .0743235321,0.6389668859\C,0.6957242165,0.1436714384,-0.8872831554\O,0 .3175873613,0.3068560502,-2.1593067907\H,-1.4102232897,-0.438268957,1. 7071785906\C,-3.0358317568,-1.2119022954,0.5092639744\C,-3.5066141397, -2.1246934798,-0.4459662077\C,-3.9109145815,-0.2294401311,0.9918884736 \C,-4.8134482215,-2.0531475067,-0.8986360033\H,-2.8486785371,-2.889050 9599,-0.8415892985\C,-5.2206961775,-0.161054415,0.5397136307\H,-3.5554 455298,0.482716407,1.7291337674\C,-5.6736091502,-1.0727726879,-0.40731 97325\H,-5.1665394955,-2.7619491227,-1.6382819463\H,-5.8863264694,0.60 32153384,0.922762194\H,-6.6954232511,-1.021235901,-0.7649715673\H,-0.8 521328191,-2.9395196007,0.0148130172\H,0.2905719457,-2.0123830785,1.13 24397497\\Version=ES64L-G09RevD.01\State=1-A\HF=-1304.1187471\RMSD=7.2 49e-09\RMSF=2.631e-06\Dipole=0.0765469,-0.3210837,2.16623\Quadrupole=1 4.8375974,2.0368587,-16.8744561,3.3584262,2.260853,5.6829952\PG=C01 [X (C20H26O7)]\\@ Writing a WFN file to "a.wfn" WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 1 days 13 hours 19 minutes 10.5 seconds. File lengths (MBytes): RWF= 2226 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 14:36:48 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 -0.970229838643 1.933075025348 -0.049068610983 O -0.730893879532 3.247274978131 -0.513706053193 C 0.424855258647 1.306478125651 0.073975438069 O 1.306131039046 2.342180935808 -0.255429120939 C 2.130996006163 -0.379818794997 -0.704063941105 O 2.244867778364 -1.731715728521 -1.100873210470 C 2.674987222506 -0.356574293733 0.743161965478 O 2.591171027611 -1.724005457948 1.120288815268 C 1.957108743409 0.562812765280 1.721723778840 O 0.602567390307 0.839119578355 1.394989364531 C 0.683167352862 4.141059718507 1.245501699875 C 1.150921025774 4.520426654420 -1.219909858778 C 0.597593206846 3.585178477847 -0.170416928270 C 2.904499034621 -2.451207533725 -0.058124038849 C 4.410394370726 -2.482059439913 -0.315578112930 C 2.334748685838 -3.848923075513 0.039391086462 H -1.588553766714 1.410513907189 -0.775771698920 H -1.456673968325 1.931128498806 0.931159654025 H 2.746482671941 0.260467510445 -1.343308366507 H 3.726914710328 -0.054682841293 0.731879411764 H 1.945374964520 0.098574855964 2.707285181801 H 2.506896014339 1.504885284697 1.784114505791 H 1.724853272835 4.339747470993 1.505050864456 H 0.277312152875 3.425825633114 1.963248057928 H 0.118289049781 5.072818725008 1.311977501139 H 2.196393355232 4.749174098213 -1.006961980211 H 0.582299381172 5.451887111408 -1.223204201943 H 1.075216730071 4.046572934955 -2.199262837204 H 4.608968195182 -3.051287896715 -1.225292716414 H 4.921662522808 -2.964229046296 0.519999351869 H 4.821354071441 -1.480444125712 -0.449779485786 H 2.511939750900 -4.379998853240 -0.897074517258 H 1.264908189679 -3.823307599274 0.232754027706 H 2.830282768649 -4.393213554245 0.845222175744 O -0.367078803156 -0.780946932007 -0.900596053139 C -1.669294771261 -1.223322683243 1.003700270546 C -0.670719021517 -2.074323532070 0.638966885947 C 0.695724216550 0.143671438445 -0.887283155417 O 0.317587361252 0.306856050150 -2.159306790736 H -1.410223289692 -0.438268957030 1.707178590640 C -3.035831756764 -1.211902295415 0.509263974373 C -3.506614139723 -2.124693479814 -0.445966207696 C -3.910914581483 -0.229440131144 0.991888473568 C -4.813448221499 -2.053147506686 -0.898636003340 H -2.848678537054 -2.889050959876 -0.841589298550 C -5.220696177475 -0.161054414966 0.539713630702 H -3.555445529809 0.482716407045 1.729133767366 C -5.673609150160 -1.072772687943 -0.407319732544 H -5.166539495493 -2.761949122681 -1.638281946260 H -5.886326469409 0.603215338410 0.922762193999 H -6.695423251087 -1.021235900962 -0.764971567350 H -0.852132819124 -2.939519600749 0.014813017193 H 0.290571945656 -2.012383078539 1.132439749703 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 C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890412 1.967946 0.057650 2 8 0 0.601816 3.269093 0.530956 3 6 0 -0.479488 1.287466 -0.062133 4 8 0 -1.399225 2.285749 0.277499 5 6 0 -2.113788 -0.469118 0.714612 6 8 0 -2.172221 -1.826624 1.104245 7 6 0 -2.665680 -0.459379 -0.729774 8 8 0 -2.529933 -1.820336 -1.115113 9 6 0 -1.989641 0.493007 -1.706573 10 8 0 -0.645395 0.820751 -1.384909 11 6 0 -0.855388 4.116063 -1.216165 12 6 0 -1.325103 4.463070 1.253637 13 6 0 -0.740705 3.556191 0.196118 14 6 0 -2.808296 -2.565826 0.060647 15 6 0 -4.310465 -2.657506 0.325299 16 6 0 -2.184373 -3.939407 -0.047643 17 1 0 1.532579 1.466195 0.778316 18 1 0 1.371527 1.990605 -0.924946 19 1 0 -2.750765 0.142843 1.360513 20 1 0 -3.728623 -0.199305 -0.711611 21 1 0 -1.964657 0.035037 -2.694817 22 1 0 -2.576467 1.412977 -1.760885 23 1 0 -1.905415 4.274913 -1.469466 24 1 0 -0.425323 3.421374 -1.939967 25 1 0 -0.328044 5.069742 -1.280084 26 1 0 -2.379861 4.651549 1.047126 27 1 0 -0.793650 5.416214 1.259466 28 1 0 -1.225754 3.987179 2.229884 29 1 0 -4.481772 -3.239136 1.232708 30 1 0 -4.806593 -3.154861 -0.510504 31 1 0 -4.759914 -1.673645 0.467233 32 1 0 -2.335682 -4.482219 0.886630 33 1 0 -1.117380 -3.870523 -0.246098 34 1 0 -2.662177 -4.498378 -0.854132 35 8 0 0.399137 -0.772421 0.896603 36 6 0 1.708014 -1.152549 -1.016549 37 6 0 0.745659 -2.044295 -0.651793 38 6 0 -0.699359 0.109591 0.893783 39 8 0 -0.321441 0.280554 2.164849 40 1 0 1.414582 -0.374463 -1.714252 41 6 0 3.075552 -1.089932 -0.528759 42 6 0 3.586855 -1.988687 0.418922 43 6 0 3.908724 -0.071052 -1.010046 44 6 0 4.892152 -1.868118 0.865582 45 1 0 2.961611 -2.780585 0.813391 46 6 0 5.217089 0.046478 -0.563912 47 1 0 3.521673 0.630576 -1.741459 48 6 0 5.710451 -0.851865 0.375665 49 1 0 5.276707 -2.566501 1.599427 50 1 0 5.850088 0.838523 -0.945846 51 1 0 6.731257 -0.762014 0.728593 52 1 0 0.964248 -2.905087 -0.033490 53 1 0 -0.219843 -2.017621 -1.140187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2325463 0.1710399 0.1143382 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2818.4472281215 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2818.3971656600 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 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= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3311 1997. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3301 1949. Error on total polarization charges = 0.01390 SCF Done: E(RwB97XD) = -1304.11874705 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.18340929D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.64D+02 8.40D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 1.69D+01 7.22D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 5.61D-01 1.02D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 7.18D-03 8.60D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 5.83D-05 6.64D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 3.75D-07 5.57D-05. 152 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.46D-09 3.89D-06. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.50D-11 2.54D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.95D-14 1.63D-08. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 5.14D-16 1.82D-09. 1 vectors produced by pass 10 Test12= 5.46D-14 1.00D-09 XBig12= 4.20D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1167 with 162 vectors. Isotropic polarizability for W= 0.000000 353.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31898 -19.27085 -19.27077 -19.26777 -19.26062 Alpha occ. eigenvalues -- -19.26017 -19.25447 -10.39917 -10.39847 -10.39775 Alpha occ. eigenvalues -- -10.39357 -10.35029 -10.34865 -10.34176 -10.33696 Alpha occ. eigenvalues -- -10.32952 -10.31375 -10.31346 -10.30441 -10.30396 Alpha occ. eigenvalues -- -10.30256 -10.29926 -10.29888 -10.27633 -10.27576 Alpha occ. eigenvalues -- -10.27470 -10.27397 -1.23194 -1.21419 -1.20169 Alpha occ. eigenvalues -- -1.16344 -1.11246 -1.10879 -1.02236 -0.98208 Alpha occ. eigenvalues -- -0.92323 -0.91479 -0.91392 -0.86390 -0.85612 Alpha occ. eigenvalues -- -0.84545 -0.84196 -0.80794 -0.80310 -0.79525 Alpha occ. eigenvalues -- -0.74605 -0.74128 -0.73174 -0.71506 -0.69419 Alpha occ. eigenvalues -- -0.68578 -0.67120 -0.66431 -0.63107 -0.62370 Alpha occ. eigenvalues -- -0.61200 -0.60764 -0.60042 -0.58804 -0.58420 Alpha occ. eigenvalues -- -0.56486 -0.56414 -0.55896 -0.55448 -0.54977 Alpha occ. eigenvalues -- -0.54809 -0.54113 -0.53780 -0.52146 -0.51908 Alpha occ. eigenvalues -- -0.51374 -0.50648 -0.50372 -0.49120 -0.48601 Alpha occ. eigenvalues -- -0.48202 -0.48130 -0.47907 -0.47557 -0.47281 Alpha occ. eigenvalues -- -0.46900 -0.45951 -0.45779 -0.45291 -0.44803 Alpha occ. eigenvalues -- -0.44500 -0.44284 -0.44111 -0.43426 -0.42968 Alpha occ. eigenvalues -- -0.42171 -0.41193 -0.39124 -0.38102 -0.37598 Alpha occ. eigenvalues -- -0.37035 -0.35780 -0.35425 -0.34748 -0.33006 Alpha occ. eigenvalues -- -0.30661 Alpha virt. eigenvalues -- -0.06043 0.02792 0.04821 0.10686 0.11291 Alpha virt. eigenvalues -- 0.12034 0.12416 0.13443 0.14063 0.14738 Alpha virt. eigenvalues -- 0.15302 0.15744 0.16274 0.16540 0.17087 Alpha virt. eigenvalues -- 0.17481 0.17755 0.18304 0.18546 0.19225 Alpha virt. eigenvalues -- 0.19378 0.19997 0.20454 0.20738 0.21261 Alpha virt. eigenvalues -- 0.21831 0.22278 0.22393 0.22502 0.23503 Alpha virt. eigenvalues -- 0.23599 0.23974 0.24697 0.25131 0.25646 Alpha virt. eigenvalues -- 0.26139 0.26686 0.26808 0.28167 0.29155 Alpha virt. eigenvalues -- 0.30031 0.30381 0.31006 0.31184 0.32011 Alpha virt. eigenvalues -- 0.32159 0.32389 0.33931 0.34421 0.34901 Alpha virt. eigenvalues -- 0.35535 0.35818 0.36464 0.36698 0.37099 Alpha virt. eigenvalues -- 0.38135 0.38858 0.39163 0.39735 0.40176 Alpha virt. eigenvalues -- 0.41295 0.41606 0.42036 0.43422 0.44170 Alpha virt. eigenvalues -- 0.44609 0.45995 0.46291 0.47119 0.47559 Alpha virt. eigenvalues -- 0.47970 0.48232 0.49069 0.49347 0.49671 Alpha virt. eigenvalues -- 0.50558 0.50856 0.51118 0.51881 0.52049 Alpha virt. eigenvalues -- 0.52672 0.52896 0.53070 0.53484 0.53795 Alpha virt. eigenvalues -- 0.54172 0.54989 0.55735 0.56157 0.56700 Alpha virt. eigenvalues -- 0.56956 0.58608 0.58855 0.59228 0.59521 Alpha virt. eigenvalues -- 0.59845 0.60283 0.61017 0.61208 0.62240 Alpha virt. eigenvalues -- 0.62600 0.63651 0.64217 0.64393 0.65107 Alpha virt. eigenvalues -- 0.65664 0.65987 0.66593 0.66611 0.67327 Alpha virt. eigenvalues -- 0.67628 0.67871 0.68065 0.68275 0.68303 Alpha virt. eigenvalues -- 0.68964 0.69328 0.69453 0.69941 0.70340 Alpha virt. eigenvalues -- 0.70939 0.71302 0.71677 0.72139 0.72287 Alpha virt. eigenvalues -- 0.72809 0.73677 0.73986 0.75073 0.75707 Alpha virt. eigenvalues -- 0.75972 0.76820 0.77612 0.78229 0.78941 Alpha virt. eigenvalues -- 0.80044 0.81024 0.81683 0.82179 0.82474 Alpha virt. eigenvalues -- 0.83467 0.84876 0.85978 0.86187 0.87624 Alpha virt. eigenvalues -- 0.89241 0.89670 0.90476 0.91356 0.91864 Alpha virt. eigenvalues -- 0.92557 0.93109 0.93894 0.95387 0.96382 Alpha virt. eigenvalues -- 0.96877 0.97225 0.97559 0.98243 0.99231 Alpha virt. eigenvalues -- 0.99846 1.01126 1.01675 1.03148 1.04175 Alpha virt. eigenvalues -- 1.05068 1.05628 1.05953 1.07452 1.07753 Alpha virt. eigenvalues -- 1.08695 1.10005 1.10991 1.11757 1.12597 Alpha virt. eigenvalues -- 1.12729 1.14036 1.14960 1.15760 1.16081 Alpha virt. eigenvalues -- 1.17131 1.18349 1.19635 1.20982 1.21636 Alpha virt. eigenvalues -- 1.22231 1.22588 1.24035 1.25273 1.26529 Alpha virt. eigenvalues -- 1.27852 1.28547 1.29756 1.30813 1.31288 Alpha virt. eigenvalues -- 1.32714 1.33932 1.34962 1.36791 1.37087 Alpha virt. eigenvalues -- 1.38844 1.39787 1.40090 1.42136 1.42944 Alpha virt. eigenvalues -- 1.43939 1.45240 1.45666 1.45876 1.47368 Alpha virt. eigenvalues -- 1.48490 1.49498 1.49757 1.51124 1.51732 Alpha virt. eigenvalues -- 1.52342 1.53165 1.53468 1.53764 1.54197 Alpha virt. eigenvalues -- 1.54578 1.54642 1.55334 1.56274 1.56764 Alpha virt. eigenvalues -- 1.57383 1.57802 1.58508 1.59453 1.60168 Alpha virt. eigenvalues -- 1.60428 1.60676 1.61702 1.62446 1.63065 Alpha virt. eigenvalues -- 1.63330 1.63938 1.64370 1.65049 1.65634 Alpha virt. eigenvalues -- 1.66023 1.66659 1.66785 1.67543 1.67914 Alpha virt. eigenvalues -- 1.68271 1.69332 1.70357 1.71333 1.71819 Alpha virt. eigenvalues -- 1.72334 1.72489 1.72723 1.73411 1.73792 Alpha virt. eigenvalues -- 1.74525 1.74883 1.76905 1.77669 1.78082 Alpha virt. eigenvalues -- 1.79221 1.79373 1.80009 1.80897 1.81537 Alpha virt. eigenvalues -- 1.81889 1.82545 1.83444 1.84220 1.84356 Alpha virt. eigenvalues -- 1.84906 1.85326 1.85962 1.86448 1.87889 Alpha virt. eigenvalues -- 1.88775 1.89267 1.90022 1.90737 1.91740 Alpha virt. eigenvalues -- 1.92364 1.93311 1.93615 1.94718 1.95301 Alpha virt. eigenvalues -- 1.95932 1.96425 1.97020 1.97859 1.98009 Alpha virt. eigenvalues -- 1.98347 1.98801 1.99353 1.99414 1.99919 Alpha virt. eigenvalues -- 2.00211 2.00557 2.01413 2.02124 2.02578 Alpha virt. eigenvalues -- 2.03041 2.04253 2.05459 2.05988 2.06697 Alpha virt. eigenvalues -- 2.08896 2.10035 2.11179 2.12907 2.14913 Alpha virt. eigenvalues -- 2.16439 2.17200 2.18035 2.19663 2.20170 Alpha virt. eigenvalues -- 2.21355 2.22676 2.23813 2.24917 2.25443 Alpha virt. eigenvalues -- 2.25931 2.26611 2.26754 2.27992 2.29243 Alpha virt. eigenvalues -- 2.32767 2.33526 2.34167 2.34918 2.35494 Alpha virt. eigenvalues -- 2.36282 2.37721 2.38702 2.38985 2.40306 Alpha virt. eigenvalues -- 2.40422 2.41050 2.41928 2.43096 2.44077 Alpha virt. eigenvalues -- 2.45015 2.45154 2.45869 2.48095 2.49441 Alpha virt. eigenvalues -- 2.50618 2.51083 2.52421 2.53326 2.54410 Alpha virt. eigenvalues -- 2.54664 2.55850 2.57192 2.59946 2.60522 Alpha virt. eigenvalues -- 2.60744 2.60894 2.61380 2.62430 2.62566 Alpha virt. eigenvalues -- 2.63451 2.63756 2.64550 2.64975 2.65230 Alpha virt. eigenvalues -- 2.66264 2.66746 2.67407 2.68296 2.68675 Alpha virt. eigenvalues -- 2.69690 2.70132 2.70860 2.71349 2.71951 Alpha virt. eigenvalues -- 2.72125 2.73131 2.74033 2.75081 2.76130 Alpha virt. eigenvalues -- 2.76568 2.77245 2.77629 2.78171 2.80575 Alpha virt. eigenvalues -- 2.81334 2.82924 2.83897 2.85175 2.85948 Alpha virt. eigenvalues -- 2.87203 2.87964 2.88816 2.89916 2.90405 Alpha virt. eigenvalues -- 2.92302 2.92714 2.93386 2.93608 2.95568 Alpha virt. eigenvalues -- 2.96208 2.96902 2.97542 2.97989 2.99248 Alpha virt. eigenvalues -- 3.00203 3.00544 3.02054 3.02788 3.03771 Alpha virt. eigenvalues -- 3.04984 3.06117 3.07136 3.08358 3.09820 Alpha virt. eigenvalues -- 3.10931 3.12111 3.13207 3.14765 3.15647 Alpha virt. eigenvalues -- 3.16290 3.18415 3.18858 3.20905 3.22242 Alpha virt. eigenvalues -- 3.23669 3.24638 3.25354 3.25944 3.26933 Alpha virt. eigenvalues -- 3.27968 3.28727 3.29744 3.31649 3.32043 Alpha virt. eigenvalues -- 3.33220 3.34672 3.36491 3.38137 3.39033 Alpha virt. eigenvalues -- 3.39842 3.42093 3.43139 3.44167 3.44931 Alpha virt. eigenvalues -- 3.45547 3.46405 3.49666 3.52725 3.53461 Alpha virt. eigenvalues -- 3.56486 3.57002 3.58496 3.61644 3.62921 Alpha virt. eigenvalues -- 3.68400 3.74306 3.75614 3.85048 3.87125 Alpha virt. eigenvalues -- 3.87406 3.87830 3.88495 3.90072 3.90813 Alpha virt. eigenvalues -- 3.92586 3.92723 3.93425 3.95128 3.96442 Alpha virt. eigenvalues -- 3.99332 4.05119 4.06643 4.09699 4.10768 Alpha virt. eigenvalues -- 4.12421 4.13321 4.15457 4.17999 4.19346 Alpha virt. eigenvalues -- 4.21942 4.23357 4.23909 4.27003 4.27170 Alpha virt. eigenvalues -- 4.29648 4.34586 4.38107 4.38944 4.43416 Alpha virt. eigenvalues -- 4.46453 4.56850 4.92933 5.02721 5.05650 Alpha virt. eigenvalues -- 5.13272 5.15570 5.16854 5.18868 5.22216 Alpha virt. eigenvalues -- 5.23833 5.25189 5.33627 5.39858 5.41297 Alpha virt. eigenvalues -- 5.46434 5.50651 5.53691 5.63843 5.67937 Alpha virt. eigenvalues -- 5.80484 5.84267 5.94042 5.97667 23.64096 Alpha virt. eigenvalues -- 23.74077 23.79308 23.80470 23.86307 23.91751 Alpha virt. eigenvalues -- 23.94307 23.95814 23.97547 24.02463 24.04363 Alpha virt. eigenvalues -- 24.04669 24.05451 24.06242 24.08246 24.08456 Alpha virt. eigenvalues -- 24.18730 24.23437 24.27626 24.32097 49.96337 Alpha virt. eigenvalues -- 50.06436 50.08348 50.08585 50.09534 50.12078 Alpha virt. eigenvalues -- 50.13941 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.037607 2 O -0.373978 3 C 0.059336 4 O -0.371102 5 C 0.051389 6 O -0.379161 7 C -0.062001 8 O -0.368683 9 C 0.009630 10 O -0.374378 11 C -0.245458 12 C -0.268541 13 C 0.120229 14 C 0.116423 15 C -0.243514 16 C -0.267454 17 H 0.152266 18 H 0.138658 19 H 0.160601 20 H 0.166036 21 H 0.151389 22 H 0.152567 23 H 0.134433 24 H 0.127459 25 H 0.132666 26 H 0.134475 27 H 0.135263 28 H 0.125648 29 H 0.133806 30 H 0.133629 31 H 0.124955 32 H 0.136203 33 H 0.131805 34 H 0.136348 35 O -0.284873 36 C -0.075557 37 C -0.225847 38 C 0.425683 39 O -0.400366 40 H 0.159005 41 C -0.051525 42 C -0.078791 43 C -0.092583 44 C -0.123998 45 H 0.134776 46 C -0.122975 47 H 0.141469 48 C -0.102047 49 H 0.136274 50 H 0.136453 51 H 0.138514 52 H 0.164116 53 H 0.173720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328531 2 O -0.373978 3 C 0.059336 4 O -0.371102 5 C 0.211991 6 O -0.379161 7 C 0.104034 8 O -0.368683 9 C 0.313586 10 O -0.374378 11 C 0.149100 12 C 0.126845 13 C 0.120229 14 C 0.116423 15 C 0.148876 16 C 0.136903 35 O -0.284873 36 C 0.083449 37 C 0.111989 38 C 0.425683 39 O -0.400366 41 C -0.051525 42 C 0.055985 43 C 0.048886 44 C 0.012276 46 C 0.013479 48 C 0.036467 APT charges: 1 1 C 0.465379 2 O -0.971229 3 C 0.912276 4 O -1.117170 5 C 0.485227 6 O -1.014666 7 C 0.443433 8 O -1.027379 9 C 0.632568 10 O -1.009229 11 C -0.100800 12 C -0.035342 13 C 1.256853 14 C 1.222154 15 C -0.090470 16 C -0.044783 17 H 0.012475 18 H -0.029827 19 H -0.031638 20 H -0.067341 21 H 0.002572 22 H -0.033694 23 H 0.004042 24 H 0.017627 25 H 0.000243 26 H 0.006261 27 H 0.004207 28 H 0.006377 29 H 0.003359 30 H -0.006651 31 H 0.004707 32 H 0.006816 33 H 0.019925 34 H 0.006218 35 O 0.817425 36 C 0.580091 37 C -0.798304 38 C 0.873389 39 O -1.572485 40 H 0.089497 41 C -0.288496 42 C 0.017923 43 C 0.027856 44 C -0.141346 45 H 0.068764 46 C -0.106445 47 H 0.064790 48 C -0.000355 49 H 0.045212 50 H 0.044875 51 H 0.048292 52 H 0.110830 53 H 0.185985 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.448027 2 O -0.971229 3 C 0.912276 4 O -1.117170 5 C 0.453589 6 O -1.014666 7 C 0.376092 8 O -1.027379 9 C 0.601446 10 O -1.009229 11 C -0.078887 12 C -0.018496 13 C 1.256853 14 C 1.222154 15 C -0.089054 16 C -0.011824 35 O 0.817425 36 C 0.669588 37 C -0.501489 38 C 0.873389 39 O -1.572485 41 C -0.288496 42 C 0.086688 43 C 0.092646 44 C -0.096134 46 C -0.061570 48 C 0.047936 Electronic spatial extent (au): = 9810.2620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1904 Y= -0.7928 Z= -5.5095 Tot= 5.5695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4646 YY= -143.2917 ZZ= -168.5958 XY= -3.8802 XZ= 3.0983 YZ= -7.3591 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.3194 YY= 2.4923 ZZ= -22.8117 XY= -3.8802 XZ= 3.0983 YZ= -7.3591 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.8512 YYY= 2.2355 ZZZ= -20.2469 XYY= -43.2180 XXY= -10.9816 XXZ= 16.6223 XZZ= -7.3965 YZZ= 11.0714 YYZ= 4.0052 XYZ= -21.9060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6037.0259 YYYY= -4606.7394 ZZZZ= -1093.4484 XXXY= 83.2392 XXXZ= 152.0786 YYYX= -9.8822 YYYZ= -57.5514 ZZZX= 28.1491 ZZZY= -11.8261 XXYY= -1895.8919 XXZZ= -1344.8730 YYZZ= -1011.2951 XXYZ= -129.7735 YYXZ= 27.7650 ZZXY= -7.2270 N-N= 2.818397165660D+03 E-N=-8.687579673484D+03 KE= 1.299491390757D+03 Exact polarizability: 439.213 -16.372 327.246 -32.735 2.981 292.549 Approx polarizability: 319.496 -8.713 271.108 -27.142 11.602 283.083 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 --- -528.0735 -5.8216 -2.7417 -0.0004 0.0004 0.0007 Low frequencies --- 8.9160 20.6004 36.2590 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 359.1439259 139.4171316 177.0905475 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 -- -528.0735 20.4811 36.2534 Red. masses -- 14.2049 4.5353 4.9789 Frc consts -- 2.3339 0.0011 0.0039 IR Inten -- 2697.2817 0.7063 1.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.08 -0.03 0.02 -0.02 -0.12 2 8 0.00 -0.01 0.00 -0.08 0.08 -0.03 0.06 -0.02 -0.09 3 6 -0.02 0.03 -0.03 -0.02 0.04 -0.01 0.01 -0.01 -0.05 4 8 -0.01 0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 0.02 5 6 -0.05 0.00 0.00 0.03 0.00 0.01 0.05 -0.02 0.02 6 8 0.01 0.02 0.00 0.08 -0.01 -0.01 0.08 -0.02 0.01 7 6 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.04 0.00 0.05 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.01 0.03 9 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.09 0.02 0.03 10 8 -0.01 0.01 0.00 -0.02 0.03 -0.01 -0.07 0.01 -0.05 11 6 0.00 0.00 0.00 -0.12 0.02 -0.03 -0.05 0.02 0.02 12 6 0.00 0.01 0.00 -0.11 0.02 -0.03 0.11 -0.03 0.06 13 6 0.00 0.01 0.00 -0.09 0.03 -0.02 0.04 -0.01 0.00 14 6 0.00 0.00 -0.01 0.04 0.00 0.01 0.02 -0.01 0.03 15 6 0.00 0.00 0.00 0.05 0.00 0.07 0.04 -0.02 0.12 16 6 0.01 0.01 0.00 0.03 0.00 -0.03 0.02 0.00 -0.03 17 1 0.02 0.00 -0.03 -0.02 0.11 -0.03 0.06 -0.03 -0.17 18 1 -0.01 -0.01 -0.01 -0.05 0.09 -0.03 -0.04 -0.01 -0.15 19 1 -0.06 0.01 -0.01 0.02 -0.03 0.03 0.08 -0.03 0.07 20 1 -0.02 0.00 -0.02 0.00 0.01 0.04 -0.03 0.00 0.12 21 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.15 0.04 0.02 22 1 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.09 0.02 0.09 23 1 0.00 0.00 0.00 -0.13 -0.01 -0.02 -0.06 0.03 0.09 24 1 0.00 0.00 0.00 -0.10 0.03 -0.03 -0.10 0.03 -0.02 25 1 0.00 0.00 0.00 -0.15 0.04 -0.04 -0.04 0.02 0.00 26 1 0.00 0.00 0.00 -0.12 -0.01 -0.02 0.10 -0.01 0.13 27 1 0.00 0.01 0.00 -0.14 0.04 -0.04 0.12 -0.03 0.04 28 1 0.00 0.01 0.00 -0.09 0.03 -0.02 0.17 -0.05 0.04 29 1 0.00 0.00 0.00 0.09 -0.02 0.07 0.09 -0.04 0.12 30 1 0.01 0.00 0.00 0.01 0.02 0.09 -0.01 -0.01 0.14 31 1 0.00 0.00 0.00 0.06 0.00 0.11 0.04 -0.02 0.16 32 1 0.00 0.01 0.00 0.10 0.00 -0.02 0.09 -0.01 -0.02 33 1 0.01 0.02 0.00 0.01 0.00 -0.11 0.00 0.00 -0.11 34 1 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.00 35 8 -0.20 0.36 0.62 0.04 0.07 0.00 0.05 -0.02 -0.12 36 6 -0.03 -0.12 -0.12 0.03 0.03 0.02 0.00 0.01 -0.11 37 6 0.20 -0.22 -0.39 0.00 0.05 0.00 -0.02 0.00 -0.17 38 6 -0.13 0.03 -0.17 0.02 0.04 0.00 0.06 -0.02 -0.05 39 8 0.20 -0.20 -0.09 0.02 0.06 -0.01 0.13 -0.03 -0.07 40 1 0.00 -0.06 -0.07 0.06 0.06 0.05 0.02 0.02 -0.11 41 6 0.01 -0.01 0.00 0.04 -0.04 0.02 -0.03 0.01 -0.03 42 6 0.01 0.02 0.00 0.05 -0.17 -0.12 -0.09 0.00 0.00 43 6 0.00 -0.02 0.01 0.03 0.02 0.15 -0.01 0.03 0.05 44 6 0.02 0.01 0.00 0.05 -0.24 -0.12 -0.14 0.03 0.12 45 1 0.01 0.01 -0.01 0.06 -0.24 -0.23 -0.11 -0.01 -0.06 46 6 0.01 -0.01 0.01 0.04 -0.04 0.15 -0.06 0.06 0.17 47 1 0.00 -0.02 0.00 0.03 0.12 0.25 0.03 0.03 0.03 48 6 0.02 0.00 0.01 0.05 -0.17 0.02 -0.12 0.06 0.20 49 1 0.01 0.01 0.00 0.06 -0.35 -0.22 -0.18 0.03 0.14 50 1 0.00 0.00 0.01 0.04 0.02 0.26 -0.04 0.08 0.24 51 1 0.03 0.00 0.00 0.05 -0.22 0.02 -0.15 0.08 0.30 52 1 0.07 -0.02 -0.05 -0.03 0.04 -0.01 -0.04 -0.02 -0.18 53 1 0.04 -0.06 -0.06 0.00 0.09 0.00 -0.01 0.02 -0.18 4 5 6 A A A Frequencies -- 42.8043 50.6524 60.5488 Red. masses -- 3.9576 3.9067 3.8977 Frc consts -- 0.0043 0.0059 0.0084 IR Inten -- 3.4221 1.7682 0.9647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.03 -0.02 0.02 -0.01 0.02 -0.11 2 8 0.03 -0.05 0.04 0.02 -0.01 0.00 -0.02 -0.04 0.05 3 6 0.01 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.10 4 8 0.02 0.00 -0.03 0.03 -0.02 -0.01 -0.02 0.00 -0.12 5 6 -0.05 0.05 -0.01 0.04 -0.04 0.00 0.01 0.02 -0.05 6 8 -0.14 0.08 0.09 0.09 -0.06 -0.07 0.04 0.02 -0.01 7 6 0.01 -0.02 -0.02 0.01 0.02 0.01 0.01 -0.03 -0.05 8 8 0.06 -0.04 0.04 -0.08 0.02 -0.03 0.00 -0.04 -0.01 9 6 0.02 -0.03 -0.03 0.04 -0.01 0.00 0.01 -0.06 -0.09 10 8 0.02 -0.02 -0.01 0.05 -0.03 0.01 0.00 -0.02 -0.09 11 6 0.10 0.01 0.01 0.04 -0.05 -0.04 0.02 0.18 0.14 12 6 0.03 -0.01 0.00 0.01 0.00 -0.05 -0.02 -0.14 0.18 13 6 0.04 -0.01 0.00 0.03 -0.02 -0.02 -0.01 0.01 0.06 14 6 -0.02 0.01 0.06 -0.05 0.01 -0.03 0.00 0.00 0.03 15 6 -0.04 -0.03 -0.08 -0.04 0.11 0.08 0.00 0.04 0.06 16 6 0.04 0.03 0.19 -0.16 -0.03 -0.12 -0.03 -0.02 0.06 17 1 0.01 -0.06 -0.01 0.03 -0.01 0.03 0.04 -0.04 -0.20 18 1 0.01 -0.01 0.00 0.04 -0.03 0.02 -0.07 0.13 -0.14 19 1 -0.03 0.13 -0.07 0.03 -0.09 0.04 0.00 0.02 -0.07 20 1 0.00 -0.05 -0.08 0.02 0.08 0.04 0.01 -0.02 -0.06 21 1 0.04 -0.04 -0.02 0.05 -0.03 0.01 0.03 -0.11 -0.07 22 1 0.02 -0.04 -0.04 0.07 0.01 -0.03 0.00 -0.07 -0.13 23 1 0.11 0.04 -0.02 0.05 -0.06 -0.05 0.03 0.25 0.15 24 1 0.10 0.00 0.01 0.06 -0.06 -0.02 0.00 0.25 0.06 25 1 0.12 -0.01 0.03 0.04 -0.05 -0.05 0.06 0.17 0.25 26 1 0.04 0.01 -0.03 0.01 -0.01 -0.07 -0.02 -0.11 0.20 27 1 0.05 -0.02 0.02 0.01 0.00 -0.06 -0.02 -0.14 0.32 28 1 0.00 -0.03 -0.01 0.00 0.02 -0.04 -0.03 -0.27 0.12 29 1 -0.10 0.03 -0.05 -0.01 0.08 0.07 0.01 0.07 0.08 30 1 0.06 -0.11 -0.09 -0.14 0.20 0.10 -0.03 0.03 0.08 31 1 -0.09 -0.03 -0.20 0.05 0.14 0.17 0.03 0.06 0.04 32 1 -0.08 0.05 0.18 -0.08 -0.03 -0.11 0.00 0.03 0.10 33 1 0.07 0.06 0.35 -0.17 -0.10 -0.25 -0.04 -0.05 0.01 34 1 0.18 -0.01 0.13 -0.29 0.02 -0.08 -0.08 -0.05 0.11 35 8 -0.04 -0.05 -0.04 0.03 0.00 0.06 0.01 0.05 0.00 36 6 0.00 0.01 -0.04 -0.03 -0.08 0.04 0.00 -0.06 0.04 37 6 0.01 -0.01 -0.05 -0.01 -0.08 0.10 0.00 -0.05 0.08 38 6 -0.02 -0.01 -0.01 0.03 -0.01 0.02 0.00 0.04 -0.06 39 8 -0.01 -0.04 -0.02 0.01 0.01 0.02 -0.01 0.12 -0.07 40 1 -0.02 0.02 -0.02 -0.06 -0.11 0.03 0.00 -0.10 0.00 41 6 -0.01 0.02 -0.03 -0.02 -0.03 0.01 0.01 -0.04 0.03 42 6 0.04 -0.07 -0.14 0.07 -0.05 -0.06 0.03 -0.01 0.04 43 6 -0.06 0.12 0.09 -0.10 0.07 0.06 -0.01 -0.04 0.00 44 6 0.03 -0.05 -0.12 0.07 0.04 -0.07 0.03 0.01 0.02 45 1 0.09 -0.17 -0.25 0.15 -0.13 -0.11 0.05 -0.02 0.05 46 6 -0.07 0.14 0.12 -0.11 0.16 0.06 -0.01 -0.01 -0.02 47 1 -0.09 0.18 0.16 -0.17 0.07 0.10 -0.04 -0.05 -0.01 48 6 -0.03 0.06 0.01 -0.03 0.14 0.00 0.01 0.01 -0.01 49 1 0.07 -0.12 -0.21 0.14 0.02 -0.12 0.05 0.03 0.02 50 1 -0.11 0.23 0.22 -0.19 0.24 0.10 -0.03 -0.01 -0.04 51 1 -0.03 0.08 0.04 -0.03 0.21 0.00 0.02 0.03 -0.02 52 1 0.02 -0.01 -0.06 0.00 -0.05 0.14 0.00 -0.01 0.13 53 1 0.01 -0.03 -0.06 -0.02 -0.10 0.13 0.00 -0.07 0.08 7 8 9 A A A Frequencies -- 62.4383 87.2004 95.7422 Red. masses -- 4.6234 4.1034 5.2817 Frc consts -- 0.0106 0.0184 0.0285 IR Inten -- 1.7671 0.6502 7.2632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.08 -0.01 0.02 0.06 0.02 0.05 0.02 2 8 0.09 -0.07 -0.06 -0.03 -0.03 0.19 0.03 0.09 -0.08 3 6 -0.07 0.00 -0.02 -0.02 0.02 0.00 0.03 0.05 0.03 4 8 0.01 0.06 0.00 -0.02 0.04 -0.07 0.03 0.04 0.05 5 6 -0.06 -0.04 0.01 0.02 -0.03 0.00 0.03 0.01 -0.01 6 8 0.01 -0.05 -0.03 0.11 -0.04 -0.02 0.05 0.00 -0.01 7 6 -0.09 -0.03 0.02 0.02 -0.04 0.00 0.08 -0.02 -0.03 8 8 -0.03 -0.01 -0.02 0.00 -0.04 0.00 0.16 -0.01 -0.03 9 6 -0.15 0.04 0.05 0.03 -0.05 -0.01 0.05 0.03 0.01 10 8 -0.13 -0.01 -0.01 0.02 -0.01 0.01 0.04 0.07 0.02 11 6 0.09 0.04 -0.01 0.26 0.02 -0.02 -0.11 0.04 0.01 12 6 0.20 0.06 0.01 -0.08 0.06 -0.09 0.05 0.05 0.03 13 6 0.10 0.02 -0.02 0.03 0.02 0.01 0.00 0.05 0.00 14 6 0.03 -0.06 -0.04 0.06 -0.04 0.02 0.12 -0.02 -0.04 15 6 0.04 -0.15 -0.02 0.08 -0.05 0.10 0.11 -0.06 -0.13 16 6 0.09 -0.03 -0.09 0.06 -0.04 -0.01 0.14 -0.02 0.01 17 1 -0.01 -0.12 -0.12 -0.01 -0.04 0.02 0.01 0.09 0.07 18 1 -0.07 -0.10 -0.11 -0.01 0.11 0.07 0.04 -0.02 0.03 19 1 -0.08 -0.09 0.04 -0.02 -0.08 0.01 0.00 -0.01 -0.03 20 1 -0.11 -0.08 0.04 0.02 -0.03 -0.01 0.07 -0.08 -0.06 21 1 -0.22 0.11 0.01 0.07 -0.08 0.00 0.06 0.07 -0.01 22 1 -0.15 0.05 0.16 0.02 -0.06 -0.05 0.02 0.02 0.04 23 1 0.09 0.12 0.03 0.31 0.08 -0.17 -0.13 0.00 0.07 24 1 0.01 0.01 -0.03 0.32 0.00 0.04 -0.13 0.04 -0.01 25 1 0.16 0.00 -0.02 0.33 -0.01 0.06 -0.15 0.06 -0.03 26 1 0.21 0.14 0.05 -0.04 0.09 -0.25 0.03 0.03 0.10 27 1 0.28 0.01 0.00 -0.05 0.04 -0.03 0.03 0.06 -0.01 28 1 0.20 0.04 0.00 -0.24 0.07 -0.07 0.12 0.06 0.03 29 1 0.08 -0.19 -0.04 0.13 -0.05 0.11 0.07 -0.07 -0.15 30 1 0.05 -0.14 -0.03 0.03 -0.05 0.13 0.18 -0.06 -0.17 31 1 -0.01 -0.18 0.03 0.08 -0.05 0.13 0.07 -0.07 -0.15 32 1 0.15 -0.05 -0.10 0.16 -0.02 0.01 0.06 -0.01 0.01 33 1 0.08 0.02 -0.14 0.04 -0.04 -0.13 0.15 -0.04 0.10 34 1 0.08 -0.03 -0.08 -0.01 -0.06 0.05 0.20 -0.02 -0.02 35 8 -0.07 0.05 0.08 0.00 0.05 0.00 0.01 0.03 0.04 36 6 0.00 0.03 0.08 -0.07 0.05 -0.04 -0.12 -0.14 0.02 37 6 0.00 0.05 0.11 -0.07 0.05 -0.05 -0.10 -0.11 0.11 38 6 -0.08 0.02 0.01 -0.01 0.03 0.01 0.02 0.03 0.02 39 8 -0.12 0.09 0.01 -0.01 0.03 0.01 0.01 0.05 0.02 40 1 0.00 0.02 0.06 -0.06 0.07 -0.03 -0.14 -0.18 -0.02 41 6 0.01 0.03 0.05 -0.07 0.03 -0.04 -0.11 -0.10 -0.01 42 6 0.05 -0.01 0.00 -0.10 0.01 -0.03 -0.08 -0.08 -0.01 43 6 0.00 0.04 0.05 -0.04 0.01 -0.02 -0.16 -0.08 -0.03 44 6 0.06 -0.02 -0.04 -0.11 -0.02 -0.01 -0.08 -0.02 -0.01 45 1 0.06 -0.02 -0.01 -0.13 0.03 -0.04 -0.04 -0.11 -0.02 46 6 0.01 0.03 0.01 -0.05 -0.02 -0.01 -0.17 -0.01 -0.02 47 1 -0.02 0.06 0.08 -0.02 0.02 -0.03 -0.19 -0.10 -0.04 48 6 0.04 0.00 -0.03 -0.08 -0.03 0.00 -0.13 0.02 -0.01 49 1 0.09 -0.05 -0.08 -0.13 -0.02 -0.01 -0.05 0.00 -0.01 50 1 0.00 0.04 0.02 -0.02 -0.04 0.00 -0.21 0.02 -0.02 51 1 0.06 -0.02 -0.07 -0.08 -0.06 0.01 -0.14 0.08 0.00 52 1 -0.01 0.07 0.13 -0.07 0.05 -0.06 -0.08 -0.06 0.18 53 1 0.00 0.05 0.11 -0.07 0.07 -0.03 -0.11 -0.14 0.14 10 11 12 A A A Frequencies -- 125.4443 139.8589 148.7432 Red. masses -- 4.4631 3.6774 3.5695 Frc consts -- 0.0414 0.0424 0.0465 IR Inten -- 4.7480 3.3257 5.5545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 -0.01 -0.02 0.07 -0.04 0.03 0.01 2 8 -0.05 -0.01 0.11 0.02 0.03 -0.06 -0.01 0.02 0.04 3 6 -0.04 0.02 -0.01 -0.02 0.02 0.05 -0.06 0.05 0.01 4 8 -0.04 0.02 0.01 -0.01 0.04 0.02 -0.03 0.07 0.07 5 6 -0.02 0.03 0.03 -0.03 -0.03 -0.03 0.00 -0.04 -0.03 6 8 -0.04 0.03 0.03 0.02 -0.03 -0.02 0.03 -0.04 -0.01 7 6 -0.06 0.05 0.05 0.02 -0.06 -0.05 0.01 -0.08 -0.03 8 8 -0.02 0.06 0.02 0.01 -0.07 -0.01 0.07 -0.08 -0.01 9 6 -0.10 0.08 0.05 0.07 -0.07 -0.03 -0.05 0.00 0.00 10 8 -0.07 0.03 0.00 0.03 0.01 0.04 -0.08 0.11 0.00 11 6 0.08 0.00 0.00 -0.06 0.04 0.01 0.03 0.02 0.01 12 6 -0.09 0.05 -0.05 0.08 0.04 0.04 0.05 0.14 -0.02 13 6 -0.03 0.02 0.02 0.01 0.03 0.00 0.00 0.06 0.03 14 6 0.00 0.02 0.00 -0.02 -0.03 0.01 0.00 -0.03 0.01 15 6 0.00 -0.05 -0.02 -0.02 0.04 0.03 -0.02 0.08 -0.02 16 6 0.05 0.05 -0.04 -0.06 -0.06 0.06 -0.10 -0.08 0.10 17 1 -0.02 -0.01 -0.04 -0.07 0.01 0.15 -0.05 0.00 0.00 18 1 -0.06 0.09 -0.01 0.05 -0.13 0.10 -0.05 0.04 0.01 19 1 0.01 0.03 0.06 -0.08 -0.05 -0.06 -0.02 -0.04 -0.05 20 1 -0.06 0.02 0.08 0.03 -0.05 -0.09 0.00 -0.14 -0.05 21 1 -0.17 0.12 0.03 0.16 -0.10 -0.01 -0.03 0.06 -0.02 22 1 -0.08 0.09 0.13 0.03 -0.09 -0.11 -0.13 -0.04 0.05 23 1 0.11 0.02 -0.08 -0.07 0.05 0.06 0.03 0.05 0.00 24 1 0.12 -0.02 0.03 -0.10 0.03 -0.01 0.00 -0.02 0.02 25 1 0.11 -0.02 0.03 -0.05 0.04 -0.02 0.06 0.00 -0.02 26 1 -0.08 0.05 -0.14 0.08 0.09 0.09 0.06 0.21 -0.04 27 1 -0.09 0.05 -0.04 0.12 0.02 0.02 0.12 0.10 -0.07 28 1 -0.18 0.08 -0.03 0.11 0.03 0.03 0.00 0.19 0.01 29 1 0.02 -0.07 -0.03 -0.04 -0.01 -0.01 -0.09 -0.05 -0.12 30 1 0.04 -0.08 -0.03 -0.06 0.12 0.00 -0.06 0.27 -0.11 31 1 -0.05 -0.08 -0.03 0.04 0.06 0.10 0.08 0.10 0.14 32 1 0.01 -0.01 -0.08 0.12 0.08 0.17 0.08 0.10 0.24 33 1 0.06 0.09 0.03 -0.10 -0.09 -0.17 -0.13 -0.17 -0.15 34 1 0.12 0.08 -0.10 -0.24 -0.17 0.24 -0.30 -0.21 0.31 35 8 0.01 0.01 -0.07 -0.04 0.04 0.05 0.01 0.00 -0.13 36 6 0.09 -0.19 -0.09 0.06 0.00 -0.13 0.01 -0.04 0.04 37 6 0.03 -0.06 0.08 -0.01 0.14 0.03 0.04 -0.11 -0.06 38 6 -0.01 0.01 -0.01 -0.06 0.01 0.03 -0.02 -0.01 -0.04 39 8 0.04 0.01 -0.03 -0.11 0.00 0.05 0.02 -0.09 -0.06 40 1 0.13 -0.26 -0.18 0.09 -0.04 -0.18 0.01 -0.03 0.05 41 6 0.10 -0.17 -0.10 0.07 -0.04 -0.15 0.00 0.00 0.07 42 6 0.11 -0.11 -0.04 0.02 -0.04 -0.12 0.04 0.01 0.07 43 6 0.06 -0.13 -0.10 0.10 -0.04 -0.11 -0.02 0.00 0.05 44 6 0.07 0.04 0.06 -0.04 0.01 0.02 0.06 0.00 0.01 45 1 0.16 -0.15 -0.07 0.01 -0.06 -0.18 0.05 0.01 0.10 46 6 0.01 0.01 0.00 0.05 0.01 0.03 0.00 0.00 -0.01 47 1 0.05 -0.19 -0.15 0.14 -0.06 -0.15 -0.04 0.00 0.07 48 6 0.01 0.10 0.10 -0.03 0.05 0.11 0.05 -0.01 -0.04 49 1 0.07 0.10 0.11 -0.09 0.03 0.06 0.09 0.00 -0.01 50 1 -0.03 0.05 0.02 0.06 0.02 0.08 -0.01 0.00 -0.04 51 1 -0.04 0.23 0.20 -0.08 0.11 0.23 0.07 -0.02 -0.10 52 1 -0.01 0.01 0.18 -0.05 0.16 0.08 0.04 -0.11 -0.05 53 1 0.04 -0.07 0.06 -0.02 0.14 0.05 0.05 -0.13 -0.09 13 14 15 A A A Frequencies -- 162.5198 173.6582 203.1466 Red. masses -- 1.3328 2.6666 3.3183 Frc consts -- 0.0207 0.0474 0.0807 IR Inten -- 0.4481 4.9908 1.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.00 -0.07 -0.01 0.01 0.04 2 8 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.00 0.06 -0.09 3 6 -0.02 0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.03 4 8 -0.01 0.04 0.01 -0.01 -0.02 0.01 -0.01 0.06 -0.14 5 6 0.00 -0.02 -0.01 0.03 -0.04 0.04 -0.01 -0.04 0.08 6 8 0.01 -0.02 -0.01 0.02 -0.06 0.02 -0.04 -0.06 0.05 7 6 0.01 -0.02 -0.02 0.03 -0.04 0.04 0.00 0.00 0.08 8 8 -0.03 -0.03 0.00 0.12 -0.03 0.02 0.00 0.01 0.05 9 6 0.02 -0.03 -0.02 -0.07 0.02 0.05 0.03 -0.04 0.07 10 8 0.00 0.02 0.01 -0.05 0.00 -0.02 0.04 -0.10 0.06 11 6 -0.01 0.04 0.00 0.03 -0.04 0.00 0.03 0.22 -0.02 12 6 0.03 0.05 0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.00 13 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.07 -0.07 14 6 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.03 -0.03 0.01 15 6 0.00 -0.01 0.06 -0.03 0.12 -0.12 -0.04 -0.05 -0.08 16 6 -0.03 -0.02 -0.02 -0.11 -0.06 0.01 -0.03 -0.02 -0.07 17 1 -0.03 0.02 0.05 0.05 -0.03 -0.14 -0.05 0.07 0.11 18 1 0.01 -0.02 0.03 -0.08 0.06 -0.10 0.03 -0.08 0.06 19 1 -0.02 -0.02 -0.02 0.03 -0.05 0.05 0.00 -0.05 0.10 20 1 0.01 0.00 -0.02 0.01 -0.12 0.05 0.00 0.01 0.08 21 1 0.07 -0.06 0.00 -0.14 0.08 0.02 0.01 -0.08 0.08 22 1 0.00 -0.05 -0.07 -0.08 0.01 0.16 0.07 -0.02 0.04 23 1 -0.01 0.06 0.02 0.03 -0.03 -0.02 0.06 0.39 0.00 24 1 -0.03 0.03 0.00 0.03 -0.05 0.01 -0.06 0.23 -0.09 25 1 0.01 0.03 0.00 0.04 -0.05 0.00 0.17 0.15 0.08 26 1 0.04 0.09 0.01 -0.02 -0.03 -0.03 -0.03 -0.03 0.01 27 1 0.07 0.03 0.00 -0.02 -0.02 -0.02 -0.05 0.00 0.07 28 1 0.02 0.05 0.01 -0.03 -0.01 -0.01 -0.01 -0.09 -0.04 29 1 0.04 0.23 0.22 -0.16 0.04 -0.19 -0.12 -0.34 -0.28 30 1 -0.01 -0.26 0.21 0.00 0.25 -0.21 -0.01 0.25 -0.27 31 1 -0.04 0.01 -0.19 0.05 0.14 -0.06 -0.01 -0.08 0.22 32 1 -0.42 -0.24 -0.21 -0.47 -0.19 -0.12 -0.03 -0.09 -0.11 33 1 0.05 -0.02 0.41 -0.04 -0.14 0.37 -0.03 -0.02 -0.07 34 1 0.27 0.18 -0.34 0.08 0.11 -0.22 -0.04 0.03 -0.11 35 8 0.00 0.01 -0.03 0.05 0.05 0.06 0.02 0.01 -0.04 36 6 0.01 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.01 0.00 37 6 0.01 -0.02 -0.01 0.00 0.06 0.03 0.01 -0.03 -0.04 38 6 -0.01 0.00 0.00 0.03 0.00 0.02 -0.01 0.00 0.06 39 8 -0.01 -0.03 0.00 0.04 0.09 0.01 0.07 -0.06 0.04 40 1 0.01 -0.01 0.00 -0.01 0.04 -0.03 0.00 0.00 0.01 41 6 0.01 0.00 0.01 0.00 0.03 -0.04 0.00 0.00 0.01 42 6 0.01 0.00 0.01 -0.03 0.01 -0.04 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.03 0.01 -0.03 -0.01 0.00 0.01 44 6 0.01 0.00 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 45 1 0.01 0.00 0.01 -0.04 0.02 -0.06 0.01 0.00 0.02 46 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.05 0.02 -0.03 -0.01 0.00 0.01 48 6 0.01 0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.01 49 1 0.01 0.00 0.00 -0.07 -0.01 0.01 0.01 0.00 0.00 50 1 0.00 0.00 0.00 0.04 -0.01 0.03 -0.01 0.00 -0.01 51 1 0.01 0.00 0.00 -0.03 -0.02 0.06 0.01 -0.01 -0.02 52 1 0.02 -0.01 0.00 0.02 0.06 0.03 0.01 -0.04 -0.05 53 1 0.01 -0.04 -0.02 -0.02 0.05 0.07 0.01 -0.02 -0.05 16 17 18 A A A Frequencies -- 212.1961 224.5258 238.0579 Red. masses -- 1.0403 3.1780 1.4046 Frc consts -- 0.0276 0.0944 0.0469 IR Inten -- 0.0507 1.4382 5.2155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.07 0.07 -0.01 0.00 -0.02 2 8 -0.01 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.02 0.04 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 4 8 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 -0.02 -0.01 0.03 5 6 0.00 0.00 0.01 -0.05 0.04 -0.01 0.00 0.02 -0.01 6 8 0.00 0.00 0.01 0.11 0.04 -0.01 -0.02 0.02 0.02 7 6 0.00 0.00 0.01 -0.02 0.01 -0.02 0.00 0.01 -0.01 8 8 0.00 0.01 0.01 0.10 0.02 0.00 -0.03 0.00 0.02 9 6 0.00 -0.01 0.00 -0.05 0.08 0.03 0.05 -0.07 -0.06 10 8 0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.01 11 6 -0.02 -0.01 0.00 0.00 0.02 -0.02 -0.02 -0.06 0.01 12 6 0.03 0.01 0.01 -0.03 -0.08 0.00 0.05 0.04 0.01 13 6 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 0.03 14 6 0.00 0.00 0.00 0.10 0.05 0.02 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 0.11 0.15 0.10 0.00 -0.02 0.02 16 6 0.00 0.00 -0.01 0.05 0.03 0.01 0.03 0.03 -0.03 17 1 -0.01 0.00 0.01 -0.10 -0.05 0.16 0.01 -0.02 -0.05 18 1 0.00 0.00 0.01 0.09 -0.15 0.11 -0.04 0.04 -0.03 19 1 0.00 0.00 0.01 -0.09 0.00 0.00 0.00 0.03 -0.02 20 1 0.00 0.01 0.01 -0.04 -0.06 -0.07 0.01 0.03 -0.02 21 1 0.01 -0.02 0.01 -0.12 0.18 -0.02 0.14 -0.19 0.00 22 1 0.01 0.00 -0.01 -0.02 0.10 0.16 0.02 -0.09 -0.22 23 1 -0.05 -0.27 -0.08 0.00 0.00 -0.04 -0.02 0.03 0.07 24 1 0.21 0.11 0.02 0.04 0.05 -0.02 -0.14 -0.13 0.01 25 1 -0.26 0.13 0.05 -0.02 0.03 0.02 0.06 -0.11 -0.06 26 1 0.15 0.45 -0.22 -0.03 -0.09 0.00 0.04 0.06 0.05 27 1 0.39 -0.20 0.31 -0.05 -0.07 0.07 0.07 0.03 -0.06 28 1 -0.39 -0.20 -0.05 -0.04 -0.14 -0.02 0.08 0.09 0.03 29 1 -0.01 -0.04 -0.03 0.11 -0.04 -0.02 -0.03 -0.41 -0.23 30 1 0.00 0.03 -0.03 -0.03 0.42 0.02 -0.05 0.38 -0.19 31 1 0.00 -0.01 0.03 0.24 0.17 0.39 0.07 -0.05 0.47 32 1 0.00 0.00 -0.01 -0.15 -0.07 -0.08 -0.08 -0.09 -0.12 33 1 0.00 0.01 -0.01 0.09 0.01 0.21 0.06 0.07 0.12 34 1 0.00 0.01 -0.01 0.17 0.15 -0.15 0.15 0.12 -0.17 35 8 0.01 0.00 0.00 -0.13 -0.08 -0.03 0.00 0.01 -0.01 36 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.07 0.00 -0.01 0.00 0.01 -0.01 39 8 0.01 0.01 0.00 -0.11 -0.07 0.01 0.01 0.03 -0.02 40 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.01 -0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.02 -0.03 -0.07 0.00 -0.01 0.00 19 20 21 A A A Frequencies -- 252.1253 272.1799 274.8242 Red. masses -- 1.2247 2.9620 2.9678 Frc consts -- 0.0459 0.1293 0.1321 IR Inten -- 0.5651 27.0056 3.4940 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.02 -0.12 0.20 0.03 0.06 -0.07 2 8 0.04 0.03 -0.01 0.00 -0.03 -0.02 0.01 0.04 -0.01 3 6 0.02 0.01 -0.01 -0.04 -0.01 -0.02 0.04 0.01 0.00 4 8 0.04 0.02 0.01 -0.03 0.00 -0.02 0.04 0.00 0.02 5 6 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.05 6 8 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.02 -0.03 7 6 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.03 8 8 -0.03 -0.02 0.00 0.01 0.02 0.02 -0.04 -0.02 -0.03 9 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.05 0.01 10 8 -0.01 0.04 -0.01 -0.01 0.06 -0.03 0.00 0.00 0.01 11 6 0.02 0.02 0.00 0.00 -0.04 -0.01 0.01 0.04 0.01 12 6 -0.03 -0.01 0.00 0.02 -0.05 0.02 -0.05 0.01 -0.02 13 6 0.03 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.00 14 6 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 15 6 -0.02 -0.04 0.02 -0.01 -0.01 0.00 -0.01 -0.03 0.04 16 6 -0.01 -0.02 0.01 -0.01 0.00 -0.02 0.01 0.00 0.04 17 1 0.01 0.01 0.02 -0.26 -0.10 0.42 0.11 0.07 -0.13 18 1 0.04 0.00 0.01 0.23 -0.28 0.32 -0.05 0.11 -0.11 19 1 0.00 0.00 -0.02 -0.01 -0.01 0.03 0.04 0.03 -0.06 20 1 -0.01 -0.01 0.00 0.01 0.02 0.02 -0.02 0.00 -0.01 21 1 -0.01 0.03 -0.01 0.01 -0.05 0.01 -0.06 0.14 -0.03 22 1 -0.03 0.00 0.03 -0.03 -0.02 -0.06 0.00 0.06 0.12 23 1 -0.01 -0.44 -0.16 0.00 -0.05 -0.03 0.02 0.19 0.05 24 1 0.44 0.22 0.05 0.02 -0.05 0.01 -0.11 0.00 -0.02 25 1 -0.39 0.25 0.11 -0.01 -0.03 -0.02 0.13 -0.03 0.01 26 1 -0.09 -0.25 0.08 0.00 -0.09 0.10 -0.01 0.10 -0.14 27 1 -0.23 0.10 -0.11 -0.01 -0.03 0.00 0.02 -0.02 0.08 28 1 0.15 0.07 0.02 0.11 -0.06 0.01 -0.20 -0.03 -0.03 29 1 -0.02 -0.18 -0.07 0.00 0.03 0.02 0.03 -0.16 -0.03 30 1 -0.03 0.09 -0.05 0.01 -0.06 0.02 -0.05 0.09 -0.01 31 1 -0.01 -0.06 0.17 -0.03 -0.01 -0.06 0.00 -0.05 0.20 32 1 -0.07 -0.05 -0.02 0.05 0.01 -0.01 -0.05 0.02 0.04 33 1 0.00 -0.01 0.08 -0.02 0.00 -0.09 0.02 0.01 0.12 34 1 0.04 0.01 -0.04 -0.06 0.00 0.01 0.07 -0.02 0.02 35 8 0.00 0.00 0.00 0.02 0.08 -0.06 0.02 -0.04 0.03 36 6 0.00 0.00 0.00 0.03 -0.08 -0.09 0.00 -0.05 -0.05 37 6 0.00 0.00 0.00 0.07 -0.06 0.07 0.12 -0.08 0.19 38 6 0.00 0.00 -0.02 -0.03 0.02 -0.03 0.03 -0.03 -0.02 39 8 -0.02 0.01 -0.01 0.07 0.12 -0.07 -0.04 -0.12 0.02 40 1 0.00 0.00 0.01 0.01 -0.21 -0.24 -0.10 -0.19 -0.16 41 6 0.00 0.00 0.00 -0.01 0.06 -0.01 0.00 0.10 -0.06 42 6 0.00 0.00 0.00 -0.05 0.07 0.01 -0.07 0.08 -0.05 43 6 0.00 0.00 0.00 0.01 0.07 0.03 0.04 0.09 -0.01 44 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.08 -0.02 -0.02 45 1 0.00 0.00 0.00 -0.07 0.09 0.01 -0.11 0.10 -0.07 46 6 0.00 0.00 0.00 0.01 0.01 0.03 0.04 0.00 0.03 47 1 0.00 0.00 0.00 0.04 0.09 0.03 0.09 0.12 -0.01 48 6 0.00 0.00 0.00 0.01 -0.06 -0.03 -0.02 -0.07 0.00 49 1 0.00 0.00 0.00 -0.06 -0.05 -0.04 -0.15 -0.07 -0.03 50 1 0.00 0.00 0.00 0.04 0.00 0.05 0.09 -0.03 0.08 51 1 0.00 0.00 0.01 0.03 -0.14 -0.08 -0.01 -0.15 0.00 52 1 0.00 0.00 0.00 0.09 0.06 0.22 0.23 0.03 0.31 53 1 0.00 0.00 0.01 0.07 -0.19 0.05 0.09 -0.27 0.24 22 23 24 A A A Frequencies -- 281.4680 306.0097 308.7095 Red. masses -- 2.1931 3.2498 3.3048 Frc consts -- 0.1024 0.1793 0.1856 IR Inten -- 8.0260 13.1777 23.6592 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.09 -0.01 0.00 0.00 -0.05 -0.05 0.07 2 8 0.03 0.04 -0.04 0.00 -0.01 0.01 -0.05 -0.04 0.02 3 6 0.04 0.01 -0.01 -0.01 0.00 0.03 -0.05 -0.01 0.01 4 8 0.05 -0.01 0.03 -0.01 0.00 -0.01 -0.07 0.00 -0.06 5 6 0.03 -0.02 -0.04 0.02 -0.01 -0.03 0.03 -0.01 -0.02 6 8 -0.01 -0.01 -0.02 0.07 -0.01 -0.09 0.06 0.00 -0.07 7 6 0.00 -0.02 -0.02 -0.03 0.01 -0.02 -0.04 0.03 -0.01 8 8 -0.06 -0.03 -0.02 -0.10 0.01 -0.06 -0.08 0.03 -0.05 9 6 -0.03 0.07 0.02 -0.01 0.03 0.02 -0.03 0.01 -0.01 10 8 -0.01 0.09 -0.04 0.01 -0.09 0.05 -0.02 -0.08 0.03 11 6 0.02 0.00 -0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.01 12 6 -0.07 -0.07 -0.01 0.01 -0.02 0.02 0.08 0.02 0.02 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 14 6 -0.03 -0.03 0.00 -0.01 0.00 -0.03 0.00 0.02 -0.03 15 6 -0.03 -0.07 0.03 -0.01 0.01 -0.04 0.00 0.04 -0.04 16 6 -0.02 -0.03 0.07 0.04 0.01 0.14 0.07 0.05 0.11 17 1 -0.07 0.02 0.22 0.01 0.00 -0.02 -0.12 -0.05 0.12 18 1 0.19 -0.09 0.16 -0.03 -0.01 -0.01 0.02 -0.09 0.10 19 1 0.05 0.01 -0.04 0.01 -0.04 -0.01 0.04 -0.03 0.01 20 1 0.00 0.00 0.01 -0.02 0.05 0.02 -0.03 0.06 0.04 21 1 -0.08 0.17 -0.03 -0.04 0.10 -0.01 -0.03 0.01 -0.01 22 1 -0.05 0.06 0.14 0.05 0.07 0.09 0.02 0.04 -0.01 23 1 0.04 0.28 0.07 0.00 -0.06 -0.02 -0.01 -0.10 -0.05 24 1 -0.22 -0.12 -0.04 0.02 -0.05 0.01 0.10 0.05 0.01 25 1 0.27 -0.15 -0.05 -0.01 -0.03 -0.04 -0.10 0.06 0.02 26 1 -0.02 0.05 -0.16 0.01 -0.03 0.05 0.04 -0.01 0.17 27 1 0.02 -0.12 0.20 0.01 -0.02 0.03 0.06 0.03 -0.11 28 1 -0.28 -0.20 -0.05 0.04 -0.05 0.01 0.25 0.08 0.03 29 1 -0.01 -0.22 -0.06 -0.07 -0.06 -0.10 -0.04 0.02 -0.06 30 1 -0.04 0.06 -0.04 0.01 0.09 -0.11 0.01 0.09 -0.07 31 1 -0.03 -0.10 0.20 0.00 0.01 0.01 0.02 0.05 -0.02 32 1 -0.13 -0.02 0.06 -0.12 0.10 0.16 -0.01 0.14 0.15 33 1 0.01 -0.02 0.20 0.08 0.04 0.35 0.09 0.10 0.24 34 1 0.08 -0.04 0.02 0.22 -0.08 0.10 0.20 -0.07 0.11 35 8 0.05 0.02 0.03 0.06 0.11 -0.03 0.11 0.07 -0.02 36 6 -0.02 0.05 0.06 0.05 -0.08 -0.13 -0.07 0.10 0.15 37 6 -0.03 0.02 -0.04 -0.10 0.15 0.01 0.07 -0.10 0.03 38 6 0.03 -0.01 -0.04 0.01 0.01 0.01 0.01 0.00 0.01 39 8 -0.01 0.05 -0.03 0.03 -0.07 0.02 0.03 -0.05 0.00 40 1 -0.02 0.13 0.15 0.22 -0.20 -0.34 -0.22 0.21 0.35 41 6 0.00 -0.03 0.01 -0.01 -0.04 0.04 0.00 0.02 -0.02 42 6 0.02 -0.04 -0.01 0.00 0.02 0.10 0.01 -0.03 -0.09 43 6 0.00 -0.04 -0.01 -0.05 0.00 0.07 0.03 -0.02 -0.06 44 6 0.02 0.00 0.00 0.03 0.01 0.01 -0.03 -0.01 -0.01 45 1 0.04 -0.05 -0.01 0.01 0.03 0.14 0.01 -0.05 -0.12 46 6 -0.01 0.00 -0.01 -0.04 0.03 0.02 0.02 -0.03 -0.02 47 1 -0.01 -0.05 -0.02 -0.09 0.00 0.09 0.05 -0.03 -0.08 48 6 0.00 0.03 0.02 0.03 -0.03 -0.08 -0.04 0.03 0.07 49 1 0.03 0.02 0.01 0.08 0.01 -0.01 -0.06 -0.01 0.01 50 1 -0.02 0.00 -0.03 -0.07 0.05 0.01 0.04 -0.05 -0.02 51 1 -0.02 0.08 0.05 0.07 -0.08 -0.18 -0.08 0.10 0.17 52 1 -0.03 -0.04 -0.13 -0.24 0.24 0.18 0.20 -0.16 -0.10 53 1 -0.04 0.09 -0.02 -0.06 0.18 -0.06 0.01 -0.09 0.15 25 26 27 A A A Frequencies -- 327.4218 342.3911 346.5188 Red. masses -- 4.6411 3.2782 3.1896 Frc consts -- 0.2931 0.2264 0.2257 IR Inten -- 61.8338 28.1399 7.3943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.02 -0.01 -0.03 -0.03 0.00 -0.07 0.07 2 8 0.01 -0.02 -0.10 0.04 0.00 -0.07 -0.05 -0.07 0.05 3 6 -0.07 0.01 0.00 -0.02 -0.01 0.01 0.03 -0.06 -0.06 4 8 -0.04 0.01 0.05 0.01 0.00 0.08 -0.01 -0.06 -0.06 5 6 0.03 0.00 -0.01 0.01 -0.03 0.07 0.05 -0.02 -0.01 6 8 -0.06 0.04 0.06 0.13 -0.07 -0.06 -0.02 -0.01 0.01 7 6 0.02 -0.01 -0.01 -0.03 0.05 0.07 0.03 0.00 0.00 8 8 0.06 0.00 0.03 -0.11 0.06 0.00 0.00 0.00 -0.01 9 6 -0.02 -0.07 -0.10 0.01 -0.09 -0.05 -0.03 0.04 -0.02 10 8 -0.09 0.16 -0.04 -0.05 0.12 -0.01 0.01 0.03 -0.09 11 6 0.09 0.01 -0.03 0.04 0.06 0.02 -0.09 0.15 0.07 12 6 -0.03 -0.09 0.01 -0.07 -0.01 -0.03 0.03 0.14 -0.11 13 6 -0.01 -0.01 -0.03 0.01 0.00 0.00 -0.02 -0.03 0.00 14 6 0.01 0.02 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 15 6 0.01 0.07 0.02 -0.01 0.05 -0.11 0.00 0.01 0.02 16 6 0.04 0.05 -0.08 0.06 0.02 0.09 0.01 0.01 0.01 17 1 -0.08 -0.05 0.02 -0.01 -0.02 -0.03 -0.09 -0.08 0.15 18 1 -0.03 -0.14 -0.01 -0.03 -0.07 -0.04 0.13 -0.06 0.13 19 1 0.07 0.08 -0.05 -0.01 -0.13 0.14 0.08 0.02 -0.01 20 1 0.02 -0.04 0.01 -0.01 0.13 0.11 0.03 0.00 0.03 21 1 0.13 -0.25 -0.01 0.17 -0.38 0.09 -0.11 0.10 -0.04 22 1 -0.14 -0.15 -0.32 -0.06 -0.16 -0.39 -0.03 0.05 0.09 23 1 0.12 0.03 -0.15 0.06 0.09 -0.02 -0.12 0.16 0.19 24 1 0.17 0.02 0.00 0.08 0.11 -0.01 -0.10 0.31 -0.09 25 1 0.12 0.00 0.06 0.06 0.05 0.12 -0.15 0.20 0.23 26 1 -0.03 -0.11 0.00 -0.05 -0.03 -0.15 0.04 0.16 -0.13 27 1 -0.06 -0.08 0.13 -0.09 0.00 0.03 0.08 0.11 -0.37 28 1 -0.06 -0.20 -0.04 -0.17 -0.02 -0.03 0.05 0.38 0.00 29 1 0.01 0.12 0.06 -0.16 0.08 -0.11 0.02 -0.01 0.02 30 1 -0.03 0.05 0.06 0.09 0.04 -0.17 -0.03 0.02 0.03 31 1 0.05 0.09 -0.01 0.01 0.07 -0.22 0.01 0.01 0.05 32 1 0.14 -0.03 -0.11 0.01 0.11 0.13 0.00 0.01 0.01 33 1 0.02 0.11 -0.18 0.07 0.07 0.19 0.02 0.03 0.04 34 1 0.00 0.10 -0.09 0.16 -0.09 0.10 0.04 -0.01 0.00 35 8 0.11 0.09 0.02 -0.10 -0.13 0.04 0.00 -0.11 0.10 36 6 -0.03 0.05 0.06 0.01 -0.02 -0.01 0.01 0.01 -0.01 37 6 -0.06 0.14 0.15 0.01 -0.03 -0.01 -0.05 0.10 0.05 38 6 0.02 -0.05 -0.02 -0.01 -0.01 0.03 0.06 -0.07 -0.04 39 8 0.06 -0.26 0.02 0.02 0.05 0.02 0.07 -0.03 -0.03 40 1 -0.01 0.04 0.04 0.00 -0.02 -0.01 0.05 0.00 -0.04 41 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 42 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.02 43 6 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 46 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 47 1 -0.02 -0.04 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 48 6 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 49 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 50 1 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.02 0.01 51 1 -0.02 0.04 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.03 52 1 -0.10 0.16 0.19 0.03 -0.04 -0.03 -0.09 0.08 0.04 53 1 -0.08 0.17 0.19 0.02 -0.05 -0.04 -0.05 0.14 0.05 28 29 30 A A A Frequencies -- 375.1577 390.8589 396.3445 Red. masses -- 3.5567 3.9364 4.9714 Frc consts -- 0.2949 0.3543 0.4601 IR Inten -- 13.8993 127.1589 2.0121 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.01 0.04 -0.07 0.01 -0.08 -0.01 -0.03 2 8 0.08 -0.03 -0.04 0.11 -0.04 0.02 -0.04 0.02 -0.12 3 6 -0.01 -0.03 0.04 0.00 0.01 0.01 -0.06 -0.02 0.09 4 8 0.06 -0.01 0.10 0.07 0.03 0.04 -0.07 -0.01 0.10 5 6 0.00 -0.03 -0.03 -0.10 0.07 0.01 -0.04 0.01 -0.03 6 8 -0.07 0.00 0.02 0.05 0.05 -0.03 -0.11 0.02 -0.07 7 6 -0.02 -0.06 -0.03 -0.07 0.01 -0.03 0.03 -0.05 -0.13 8 8 0.00 -0.05 -0.02 0.03 0.01 0.00 0.04 -0.06 -0.12 9 6 -0.02 -0.06 0.01 0.00 -0.04 -0.03 0.02 0.04 -0.02 10 8 -0.03 -0.10 0.06 -0.01 -0.11 0.04 -0.01 -0.05 0.10 11 6 -0.03 0.07 0.09 -0.09 0.00 0.07 0.11 0.03 -0.01 12 6 -0.10 0.04 -0.09 -0.10 0.01 -0.06 0.00 0.00 0.04 13 6 0.05 -0.02 0.04 0.10 0.01 0.05 -0.07 0.00 -0.01 14 6 -0.02 -0.01 -0.01 0.04 0.01 -0.01 -0.03 -0.01 -0.09 15 6 -0.03 0.13 0.02 0.05 -0.06 -0.02 -0.01 0.02 0.10 16 6 0.12 0.07 -0.05 -0.08 -0.05 0.01 0.04 0.01 0.01 17 1 0.01 -0.08 -0.01 0.01 -0.11 0.00 -0.02 0.05 -0.04 18 1 0.00 -0.12 -0.02 0.04 -0.08 0.01 -0.15 -0.09 -0.07 19 1 0.02 0.03 -0.07 -0.15 0.01 0.01 -0.13 0.02 -0.13 20 1 -0.02 -0.07 -0.02 -0.08 -0.03 -0.09 0.02 -0.10 -0.15 21 1 0.00 -0.03 -0.01 0.04 -0.09 0.00 0.04 0.21 -0.09 22 1 -0.01 -0.05 0.02 0.04 -0.01 -0.11 0.02 0.05 0.12 23 1 -0.05 0.09 0.19 -0.14 -0.04 0.28 0.17 0.08 -0.25 24 1 -0.06 0.16 -0.01 -0.22 0.00 -0.01 0.28 0.06 0.06 25 1 -0.06 0.09 0.17 -0.14 0.02 -0.05 0.16 0.01 0.17 26 1 -0.06 -0.01 -0.34 -0.06 -0.08 -0.33 -0.01 0.03 0.11 27 1 -0.15 0.07 -0.09 -0.19 0.06 0.01 0.03 -0.01 0.03 28 1 -0.30 0.16 -0.01 -0.31 0.07 -0.01 0.05 -0.03 0.02 29 1 -0.08 0.21 0.06 0.08 -0.10 -0.03 0.19 0.00 0.13 30 1 -0.13 0.16 0.06 0.11 -0.09 -0.03 -0.23 0.07 0.21 31 1 0.11 0.20 -0.02 -0.04 -0.10 -0.01 0.08 0.04 0.27 32 1 0.26 0.00 -0.07 -0.18 -0.03 0.00 0.02 0.05 0.03 33 1 0.09 0.26 -0.10 -0.07 -0.22 0.01 0.04 0.08 0.07 34 1 0.18 0.03 -0.06 -0.17 0.02 0.01 0.13 -0.07 0.01 35 8 0.12 0.11 -0.03 -0.10 0.06 -0.09 -0.07 -0.11 0.04 36 6 0.02 -0.01 -0.03 -0.06 0.04 0.07 0.00 0.00 0.00 37 6 0.05 -0.05 -0.07 -0.05 0.05 0.09 -0.02 0.01 0.01 38 6 0.00 -0.01 0.01 -0.08 0.07 -0.02 0.01 0.00 0.10 39 8 -0.09 0.08 0.01 0.18 -0.04 -0.07 0.27 0.14 0.01 40 1 0.03 -0.01 -0.02 -0.07 0.04 0.07 -0.01 0.01 0.02 41 6 0.00 -0.02 0.00 -0.02 0.04 0.02 0.00 0.01 0.00 42 6 -0.01 -0.01 0.02 0.02 0.00 -0.04 0.01 0.00 -0.01 43 6 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.01 0.00 44 6 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 45 1 -0.02 0.01 0.04 0.04 -0.04 -0.09 0.01 -0.01 -0.02 46 6 -0.03 0.01 0.00 0.04 -0.03 -0.02 0.01 0.00 0.00 47 1 -0.04 -0.01 0.01 0.05 0.00 -0.02 0.01 0.02 0.01 48 6 -0.02 -0.01 -0.02 0.01 0.02 0.05 0.01 0.00 0.00 49 1 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 0.01 50 1 -0.03 0.02 0.01 0.05 -0.05 -0.05 0.02 -0.01 -0.01 51 1 -0.01 -0.01 -0.04 0.00 0.05 0.09 0.01 0.00 0.01 52 1 0.06 -0.05 -0.08 -0.07 0.09 0.15 -0.02 -0.01 -0.02 53 1 0.04 -0.04 -0.07 -0.05 0.03 0.10 -0.01 0.02 -0.01 31 32 33 A A A Frequencies -- 404.8278 415.1015 434.1846 Red. masses -- 3.3359 2.8528 3.6986 Frc consts -- 0.3221 0.2896 0.4108 IR Inten -- 27.2416 1.3000 1.7113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.06 0.00 -0.01 0.00 -0.01 -0.05 -0.08 2 8 0.02 0.10 0.06 0.00 -0.01 0.00 0.03 -0.12 0.09 3 6 0.04 0.03 -0.05 0.00 0.00 0.00 -0.03 0.02 0.04 4 8 0.05 0.04 -0.06 0.00 0.00 0.00 -0.02 0.05 -0.08 5 6 -0.03 -0.05 0.01 0.00 -0.01 0.00 -0.05 -0.07 0.07 6 8 -0.02 -0.06 0.03 0.00 -0.01 0.00 -0.06 -0.09 -0.01 7 6 -0.04 -0.09 0.01 0.01 0.00 0.00 0.09 0.01 0.01 8 8 -0.06 -0.08 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 9 6 -0.04 -0.05 0.05 0.01 0.01 0.00 0.11 0.09 0.05 10 8 0.00 -0.04 -0.04 0.01 0.02 0.00 0.07 0.19 0.02 11 6 -0.02 -0.06 -0.04 0.00 0.01 0.00 -0.09 0.01 -0.05 12 6 0.01 0.00 0.06 0.00 -0.01 -0.01 0.01 -0.08 -0.06 13 6 0.03 0.06 0.01 0.00 -0.01 -0.01 0.08 -0.01 -0.05 14 6 -0.04 -0.06 0.03 0.00 0.00 0.00 -0.05 -0.04 -0.05 15 6 -0.06 0.14 -0.03 0.00 0.00 0.00 -0.05 0.02 0.05 16 6 0.14 0.02 -0.05 0.00 0.00 0.00 0.06 0.00 0.03 17 1 -0.01 0.08 0.11 0.01 -0.01 -0.01 0.16 -0.11 -0.26 18 1 0.14 0.12 0.10 -0.02 0.00 -0.01 -0.23 0.05 -0.18 19 1 -0.04 -0.06 0.01 0.01 0.00 0.00 -0.11 -0.12 0.05 20 1 -0.03 -0.06 -0.01 0.01 0.01 0.00 0.10 0.06 -0.05 21 1 -0.11 0.02 0.01 0.01 0.01 0.00 0.10 0.15 0.02 22 1 -0.04 -0.05 0.15 0.00 0.01 0.01 0.05 0.06 0.12 23 1 -0.03 -0.10 0.01 -0.01 0.01 0.01 -0.16 -0.05 0.20 24 1 -0.08 -0.17 0.03 -0.01 0.02 -0.01 -0.24 0.04 -0.16 25 1 -0.01 -0.08 -0.22 -0.01 0.01 0.01 -0.18 0.05 -0.16 26 1 0.00 0.00 0.11 0.00 -0.01 -0.01 0.00 -0.16 -0.13 27 1 0.00 0.01 0.12 0.00 -0.01 -0.01 -0.07 -0.04 0.04 28 1 0.05 -0.07 0.02 0.00 0.00 -0.01 -0.04 -0.15 -0.09 29 1 -0.25 0.26 0.01 0.00 0.00 0.00 0.02 0.04 0.08 30 1 -0.10 0.19 -0.04 0.00 0.00 0.00 -0.19 0.06 0.12 31 1 0.13 0.24 -0.15 0.00 0.00 0.01 0.04 0.06 0.12 32 1 0.31 -0.07 -0.07 0.00 0.00 0.00 0.10 0.06 0.06 33 1 0.11 0.28 -0.09 0.00 0.01 0.01 0.07 0.14 0.09 34 1 0.24 -0.02 -0.07 0.01 0.00 0.00 0.19 -0.13 0.04 35 8 -0.09 -0.06 0.01 0.01 0.01 0.00 -0.03 0.05 -0.05 36 6 -0.02 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.01 0.01 37 6 -0.02 0.05 0.07 0.00 0.00 0.00 0.01 -0.02 0.00 38 6 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.07 0.01 0.07 39 8 0.09 -0.01 -0.09 -0.02 0.00 0.01 0.04 0.00 0.04 40 1 -0.02 0.01 0.02 0.02 -0.03 -0.04 -0.01 -0.01 0.00 41 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 42 6 0.01 -0.01 -0.02 0.06 -0.12 -0.14 0.00 0.01 0.00 43 6 0.00 0.00 0.00 -0.07 0.13 0.16 0.01 -0.01 -0.02 44 6 0.00 0.00 0.00 -0.07 0.13 0.15 0.01 -0.02 -0.02 45 1 0.02 -0.03 -0.05 0.15 -0.30 -0.35 0.00 0.00 0.00 46 6 0.01 -0.01 -0.02 0.06 -0.11 -0.14 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.15 0.28 0.35 0.02 -0.03 -0.04 48 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 49 1 0.00 0.00 0.00 -0.13 0.26 0.31 0.02 -0.04 -0.04 50 1 0.02 -0.03 -0.04 0.13 -0.26 -0.32 0.00 0.00 0.00 51 1 -0.01 0.02 0.03 0.02 -0.04 -0.05 -0.01 0.02 0.03 52 1 -0.02 0.06 0.09 -0.02 0.03 0.04 0.02 0.01 0.03 53 1 -0.02 0.04 0.06 0.01 -0.01 -0.02 0.02 -0.06 -0.02 34 35 36 A A A Frequencies -- 460.0516 468.2806 483.7261 Red. masses -- 3.9363 4.4783 3.1193 Frc consts -- 0.4909 0.5786 0.4300 IR Inten -- 48.6684 10.8148 15.2266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.02 -0.04 0.00 2 8 -0.05 0.00 -0.12 0.00 0.01 -0.01 -0.01 -0.06 0.02 3 6 0.03 -0.03 -0.02 0.00 0.00 -0.01 -0.02 0.01 0.05 4 8 -0.02 -0.10 0.10 0.00 0.00 0.01 -0.03 0.01 0.01 5 6 -0.06 -0.03 0.03 -0.02 0.00 0.02 0.05 0.07 -0.08 6 8 0.04 -0.05 0.04 0.02 -0.02 -0.02 0.15 0.09 0.01 7 6 0.03 0.02 0.03 -0.01 0.01 0.01 0.05 -0.09 -0.10 8 8 -0.05 0.00 0.05 0.02 0.02 0.00 -0.09 -0.12 0.04 9 6 0.12 0.07 0.08 0.01 0.00 0.01 0.00 0.04 -0.01 10 8 0.15 0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.04 0.05 11 6 0.07 0.01 0.07 0.01 -0.01 0.01 -0.02 0.02 -0.03 12 6 0.01 0.04 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.03 13 6 -0.10 -0.09 0.03 0.00 0.00 0.01 0.01 -0.02 -0.03 14 6 -0.01 -0.03 0.06 -0.01 0.01 -0.01 -0.01 0.03 0.17 15 6 -0.02 0.01 -0.02 -0.01 -0.02 0.01 -0.07 -0.03 -0.06 16 6 0.03 -0.01 0.00 -0.03 0.00 0.01 -0.01 0.07 -0.05 17 1 0.06 0.06 -0.08 -0.01 0.00 0.00 0.00 -0.06 -0.03 18 1 -0.06 -0.03 -0.09 0.00 0.00 0.00 -0.07 -0.04 -0.03 19 1 -0.05 -0.07 0.06 -0.03 -0.03 0.04 -0.03 0.09 -0.17 20 1 0.05 0.11 -0.07 -0.01 0.01 -0.01 0.06 -0.05 -0.06 21 1 -0.02 0.21 0.01 0.00 -0.02 0.01 -0.01 0.29 -0.12 22 1 0.17 0.11 0.26 0.02 0.01 -0.01 -0.04 0.03 0.23 23 1 0.15 0.12 -0.16 0.01 0.00 -0.01 -0.03 0.02 0.02 24 1 0.22 0.09 0.08 0.02 -0.01 0.02 -0.03 0.07 -0.07 25 1 0.16 -0.02 0.33 0.01 -0.01 0.01 -0.04 0.04 0.00 26 1 0.02 0.13 0.03 -0.01 0.01 0.00 0.01 -0.06 -0.02 27 1 0.11 -0.02 -0.18 -0.01 0.01 0.00 0.00 -0.03 0.00 28 1 0.03 0.17 0.05 -0.01 0.02 0.01 0.02 -0.07 -0.05 29 1 -0.15 0.03 -0.03 0.03 -0.04 0.01 -0.33 -0.07 -0.13 30 1 0.05 0.03 -0.07 -0.01 -0.04 0.02 0.25 -0.05 -0.24 31 1 0.01 0.03 -0.09 -0.05 -0.04 0.03 -0.19 -0.06 -0.22 32 1 0.08 -0.06 -0.02 -0.05 0.03 0.03 0.14 -0.17 -0.17 33 1 0.02 0.04 -0.03 -0.03 -0.01 0.02 -0.05 0.15 -0.22 34 1 0.03 0.00 -0.02 -0.03 -0.02 0.03 -0.11 0.26 -0.13 35 8 -0.06 0.10 -0.08 -0.04 -0.01 -0.01 -0.03 -0.03 0.00 36 6 -0.05 0.01 0.03 0.20 0.14 -0.02 0.02 0.00 0.00 37 6 -0.05 0.01 0.03 0.30 0.12 0.04 0.02 -0.01 -0.01 38 6 -0.08 0.00 -0.09 -0.02 0.00 -0.02 0.02 0.05 0.05 39 8 -0.04 -0.02 -0.11 0.03 -0.01 -0.03 0.04 0.01 0.06 40 1 -0.02 -0.07 -0.06 0.29 0.11 -0.09 0.02 -0.01 -0.01 41 6 -0.04 0.07 0.06 0.04 -0.01 0.14 0.00 0.01 0.01 42 6 0.01 0.01 -0.02 -0.05 -0.14 0.08 0.00 -0.01 0.00 43 6 0.02 -0.01 -0.01 -0.10 -0.04 -0.02 0.00 0.00 0.00 44 6 0.02 -0.02 -0.04 -0.05 -0.08 -0.01 0.00 -0.01 0.00 45 1 0.04 -0.05 -0.09 -0.04 -0.18 0.01 0.00 -0.01 -0.01 46 6 0.03 -0.03 -0.02 -0.12 0.00 -0.10 0.00 0.00 -0.01 47 1 0.06 -0.05 -0.08 -0.22 -0.16 -0.07 -0.01 -0.01 -0.01 48 6 0.01 0.04 0.06 -0.20 0.04 -0.04 -0.01 0.00 0.00 49 1 0.04 -0.09 -0.11 0.10 -0.06 -0.07 0.01 -0.01 -0.02 50 1 0.05 -0.08 -0.08 -0.09 -0.04 -0.14 0.00 -0.01 -0.01 51 1 -0.02 0.08 0.11 -0.21 0.10 -0.03 -0.02 0.01 0.01 52 1 -0.10 0.10 0.17 0.43 0.21 0.10 0.02 -0.01 0.00 53 1 -0.02 -0.03 -0.02 0.30 -0.09 0.02 0.03 -0.04 -0.04 37 38 39 A A A Frequencies -- 493.0517 513.9192 528.4400 Red. masses -- 2.6848 3.6086 3.6438 Frc consts -- 0.3845 0.5615 0.5995 IR Inten -- 78.5987 8.2730 41.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.07 0.08 0.04 0.05 0.06 0.03 2 8 0.00 0.01 0.03 -0.07 0.00 0.11 -0.04 0.03 0.06 3 6 0.01 0.00 0.00 0.06 -0.02 0.05 0.04 -0.02 0.00 4 8 0.01 0.01 -0.02 0.06 -0.07 0.10 0.05 -0.05 0.07 5 6 0.05 0.00 -0.01 -0.08 0.04 -0.02 -0.03 -0.02 0.02 6 8 -0.02 0.01 -0.01 -0.06 0.05 0.02 0.10 -0.05 -0.09 7 6 0.00 -0.01 0.01 -0.11 0.00 -0.01 0.00 -0.04 0.02 8 8 0.01 0.00 -0.02 -0.08 -0.01 -0.02 0.19 0.00 0.02 9 6 -0.04 -0.03 -0.02 -0.02 -0.03 0.02 -0.04 -0.07 0.03 10 8 -0.05 -0.01 0.00 -0.04 0.04 0.07 -0.04 -0.02 0.02 11 6 -0.01 0.01 -0.02 -0.02 0.10 -0.09 -0.01 0.05 -0.04 12 6 0.01 -0.01 0.00 0.10 -0.12 -0.10 0.05 -0.06 -0.05 13 6 0.01 0.01 -0.01 -0.03 -0.08 -0.11 -0.02 -0.05 -0.06 14 6 0.00 0.01 -0.03 0.08 -0.05 0.00 -0.11 0.08 -0.04 15 6 0.01 0.00 0.01 0.11 0.05 -0.03 -0.16 -0.06 0.04 16 6 0.00 0.01 0.00 0.01 -0.12 -0.01 -0.03 0.19 0.01 17 1 -0.01 0.01 0.03 0.16 0.11 -0.02 0.08 0.08 0.02 18 1 0.04 0.02 0.03 0.01 0.18 0.01 0.06 0.12 0.03 19 1 0.06 0.03 -0.02 -0.05 0.06 -0.01 -0.05 -0.10 0.06 20 1 0.00 -0.04 0.06 -0.10 0.02 -0.04 -0.04 -0.18 -0.02 21 1 -0.01 -0.08 0.01 0.10 -0.11 0.06 0.01 -0.16 0.07 22 1 -0.06 -0.04 -0.08 -0.04 -0.05 -0.12 -0.06 -0.10 -0.07 23 1 -0.02 0.00 0.01 -0.02 0.19 -0.04 0.00 0.11 -0.03 24 1 -0.02 0.00 -0.02 -0.03 0.28 -0.27 0.00 0.16 -0.14 25 1 -0.02 0.01 -0.04 -0.03 0.12 0.15 0.00 0.06 0.10 26 1 0.00 -0.01 0.02 0.08 -0.04 0.08 0.05 0.00 0.05 27 1 0.00 0.00 0.02 0.18 -0.17 -0.11 0.11 -0.10 -0.07 28 1 0.02 -0.03 -0.01 0.23 -0.21 -0.16 0.14 -0.10 -0.08 29 1 0.06 0.00 0.01 0.00 0.11 -0.01 0.07 -0.14 0.04 30 1 -0.03 -0.01 0.03 0.07 0.11 -0.04 -0.14 -0.17 0.09 31 1 0.00 -0.01 0.04 0.25 0.12 -0.07 -0.38 -0.17 0.13 32 1 -0.02 0.04 0.01 -0.06 -0.11 -0.01 0.06 0.20 0.03 33 1 0.00 0.00 0.02 0.02 -0.27 -0.03 -0.04 0.41 0.05 34 1 0.01 -0.01 0.01 -0.07 -0.06 0.00 0.10 0.08 0.00 35 8 0.02 -0.02 0.02 0.01 0.04 -0.02 -0.03 0.04 -0.03 36 6 -0.01 -0.05 -0.05 0.01 0.01 0.00 -0.03 0.01 0.00 37 6 -0.05 -0.03 -0.05 0.02 0.01 0.00 -0.01 0.00 0.01 38 6 0.05 -0.01 0.03 -0.01 0.01 -0.01 -0.03 0.01 -0.02 39 8 -0.02 0.02 0.06 0.01 0.02 -0.02 -0.01 0.00 -0.03 40 1 0.10 -0.26 -0.33 0.01 0.02 0.00 -0.03 0.02 0.02 41 6 -0.09 0.16 0.18 0.01 -0.01 0.00 -0.01 -0.01 -0.02 42 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 43 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 44 6 0.04 -0.06 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 45 1 0.09 -0.15 -0.21 0.00 0.00 0.01 0.01 0.01 0.02 46 6 0.05 -0.07 -0.07 -0.01 0.00 0.00 0.00 0.00 0.01 47 1 0.10 -0.12 -0.17 -0.02 0.00 0.00 0.00 0.01 0.02 48 6 -0.03 0.10 0.13 -0.01 0.00 -0.01 0.02 -0.01 0.00 49 1 0.11 -0.23 -0.28 0.00 0.00 0.01 -0.01 0.02 0.02 50 1 0.13 -0.22 -0.26 -0.01 0.01 0.00 -0.02 0.01 0.02 51 1 -0.06 0.16 0.21 -0.01 0.00 -0.01 0.02 -0.01 -0.01 52 1 -0.16 0.11 0.17 0.04 0.02 0.02 0.00 0.02 0.02 53 1 0.05 -0.14 -0.25 0.01 -0.01 0.02 -0.02 0.00 0.04 40 41 42 A A A Frequencies -- 565.2321 579.7335 611.0535 Red. masses -- 5.5896 3.3239 5.8541 Frc consts -- 1.0522 0.6582 1.2879 IR Inten -- 14.2655 6.4859 19.1378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 0.00 0.00 0.00 0.00 -0.08 -0.01 0.01 2 8 -0.01 -0.07 0.06 0.00 0.00 0.00 -0.03 0.01 0.08 3 6 -0.10 0.03 0.05 0.00 0.00 0.00 -0.05 -0.04 -0.07 4 8 -0.03 0.11 0.16 0.00 0.00 0.01 0.10 0.01 0.22 5 6 0.12 -0.06 -0.08 -0.01 0.00 0.00 -0.05 -0.03 0.07 6 8 0.00 -0.01 0.04 0.01 -0.01 0.00 0.02 -0.09 0.04 7 6 0.03 0.03 0.04 -0.01 0.00 0.00 0.03 0.10 -0.09 8 8 0.01 0.05 0.02 0.01 0.00 0.00 0.02 0.04 0.07 9 6 0.08 0.00 0.07 0.00 0.00 0.00 -0.02 0.12 -0.27 10 8 0.04 -0.09 0.12 0.01 0.00 -0.01 0.05 -0.15 -0.23 11 6 -0.02 0.08 -0.16 0.00 0.00 -0.01 -0.01 0.08 -0.14 12 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.01 0.02 0.04 13 6 0.07 0.12 -0.06 0.00 0.00 0.00 0.03 0.09 -0.04 14 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.04 0.06 15 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.01 0.02 16 6 -0.02 0.04 0.01 0.00 0.01 0.01 0.04 -0.07 0.00 17 1 -0.09 -0.13 -0.10 0.00 0.00 0.00 -0.15 -0.05 0.04 18 1 -0.26 -0.07 -0.06 0.00 0.01 0.00 0.02 0.05 0.06 19 1 0.28 0.05 -0.03 -0.02 -0.01 0.01 -0.13 -0.13 0.08 20 1 0.05 0.07 0.09 -0.01 -0.01 -0.02 0.03 0.12 -0.11 21 1 0.08 0.01 0.07 0.00 0.00 0.00 -0.23 0.23 -0.33 22 1 0.14 0.04 0.07 0.00 0.00 0.00 0.10 0.22 -0.07 23 1 -0.06 0.02 -0.05 0.00 0.01 0.00 -0.02 0.07 -0.12 24 1 -0.07 0.08 -0.19 0.00 0.01 -0.01 -0.01 0.09 -0.16 25 1 -0.09 0.12 -0.26 0.00 0.00 0.00 -0.03 0.09 -0.17 26 1 -0.03 -0.16 0.02 0.00 0.00 0.00 -0.03 -0.03 0.11 27 1 -0.15 0.05 0.28 0.00 -0.01 0.00 -0.06 0.04 0.20 28 1 0.00 -0.27 -0.10 0.01 -0.01 -0.01 0.05 -0.16 -0.05 29 1 0.06 -0.03 -0.01 0.00 -0.01 0.00 -0.15 0.01 0.02 30 1 0.07 -0.03 -0.01 0.00 -0.01 0.00 -0.04 0.02 -0.01 31 1 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.03 -0.03 32 1 -0.06 0.06 0.02 -0.01 0.00 0.00 0.09 -0.10 0.00 33 1 -0.02 -0.01 0.02 0.00 0.02 0.02 0.03 0.00 0.00 34 1 -0.04 0.04 0.02 0.02 0.01 -0.01 0.07 -0.08 0.00 35 8 0.02 -0.10 0.07 0.01 0.02 0.01 0.02 0.03 -0.02 36 6 -0.01 0.00 -0.01 0.16 -0.16 0.20 0.00 0.00 -0.01 37 6 -0.03 0.04 0.03 -0.08 -0.02 -0.02 0.01 -0.02 -0.02 38 6 0.04 -0.12 -0.21 -0.01 0.00 -0.01 -0.04 -0.01 0.11 39 8 -0.07 0.04 -0.25 0.01 -0.02 -0.01 0.03 -0.01 0.12 40 1 0.00 0.01 0.00 0.15 -0.16 0.20 0.00 -0.01 -0.02 41 6 -0.01 0.01 0.01 0.16 0.06 0.02 -0.01 0.00 0.00 42 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.04 0.15 -0.11 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 -0.07 -0.07 0.03 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 -0.19 0.07 -0.14 0.01 0.00 0.00 46 6 0.00 -0.01 -0.01 0.01 0.08 -0.05 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 -0.03 0.10 -0.11 0.00 0.00 0.00 48 6 0.00 0.01 0.01 -0.16 -0.04 -0.04 0.00 0.00 0.00 49 1 0.01 -0.02 -0.03 -0.01 -0.04 0.03 0.00 0.00 -0.01 50 1 0.01 -0.02 -0.03 0.16 0.01 0.06 0.00 0.00 -0.01 51 1 0.00 0.01 0.02 -0.16 -0.07 -0.03 0.00 0.00 0.00 52 1 -0.04 0.02 0.00 -0.55 -0.17 -0.05 0.03 -0.01 -0.02 53 1 -0.04 0.09 0.07 0.06 0.37 -0.27 0.00 -0.03 -0.01 43 44 45 A A A Frequencies -- 635.1770 638.6628 658.6719 Red. masses -- 6.4258 4.8402 4.3811 Frc consts -- 1.5274 1.1632 1.1199 IR Inten -- 0.0101 9.4482 5.3636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.02 0.01 2 8 0.00 0.00 0.00 -0.04 -0.04 0.02 0.01 0.04 0.01 3 6 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 -0.08 0.03 4 8 0.00 0.00 0.00 0.04 0.01 0.11 0.04 -0.02 -0.04 5 6 0.01 0.00 0.00 0.14 -0.01 0.04 -0.18 -0.12 0.08 6 8 0.00 0.00 0.00 -0.07 0.04 0.04 0.01 -0.09 0.11 7 6 0.01 0.00 0.00 0.19 -0.12 0.10 -0.09 -0.08 -0.10 8 8 0.00 0.00 0.00 -0.11 -0.04 -0.13 -0.06 -0.04 -0.07 9 6 0.00 0.00 0.00 -0.01 -0.15 0.12 0.02 -0.01 -0.02 10 8 0.00 0.00 0.00 0.03 -0.04 -0.13 0.02 0.05 -0.03 11 6 0.00 0.00 0.00 -0.01 0.03 -0.05 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.03 0.03 13 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.03 0.01 14 6 0.00 0.00 0.00 0.02 0.06 -0.10 0.05 0.11 0.04 15 6 0.00 0.00 0.00 0.12 0.01 -0.03 0.19 0.01 -0.03 16 6 0.00 0.00 0.00 -0.06 0.11 0.00 -0.10 0.24 0.03 17 1 0.00 0.00 0.00 -0.14 -0.08 0.06 0.12 0.07 -0.06 18 1 0.00 0.00 0.00 0.14 -0.02 0.06 -0.11 0.05 -0.05 19 1 0.00 0.00 0.00 0.06 0.07 -0.10 -0.23 -0.15 0.06 20 1 0.01 0.00 0.01 0.22 -0.02 0.26 -0.09 -0.05 -0.24 21 1 -0.01 0.00 0.00 -0.25 -0.04 0.07 0.01 0.09 -0.07 22 1 0.00 0.00 0.00 -0.05 -0.16 0.36 0.00 -0.01 0.06 23 1 0.00 0.00 0.00 0.00 0.05 -0.08 0.00 -0.01 -0.02 24 1 0.00 0.00 0.00 0.02 0.04 -0.06 -0.01 -0.03 0.01 25 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.08 26 1 0.00 0.00 0.00 -0.02 0.01 0.06 -0.02 0.04 0.04 27 1 0.00 0.00 0.00 -0.01 0.01 0.05 -0.02 0.04 0.04 28 1 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.01 0.03 0.03 29 1 0.00 0.00 0.00 0.27 -0.03 -0.03 0.25 -0.06 -0.07 30 1 0.00 0.00 0.00 0.08 -0.01 0.01 0.35 -0.06 -0.08 31 1 0.00 0.00 0.00 0.07 -0.03 0.05 0.01 -0.08 -0.04 32 1 0.00 0.00 0.00 -0.15 0.21 0.04 -0.16 0.25 0.02 33 1 0.00 0.00 0.00 -0.04 -0.01 0.04 -0.11 0.14 0.01 34 1 0.00 0.00 0.00 -0.09 0.08 0.03 -0.19 0.32 0.02 35 8 -0.01 0.00 0.00 -0.14 0.07 -0.06 0.11 -0.02 0.03 36 6 -0.01 0.03 -0.03 -0.01 0.03 0.04 0.00 -0.01 -0.03 37 6 0.02 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.10 0.03 -0.08 -0.12 0.04 39 8 0.00 0.00 0.00 0.00 -0.04 0.09 0.02 0.02 -0.03 40 1 -0.02 0.03 -0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 41 6 0.01 0.10 -0.08 0.01 -0.01 -0.01 -0.01 0.00 0.00 42 6 0.25 0.18 -0.04 0.00 -0.02 -0.01 0.00 0.01 0.01 43 6 -0.20 0.13 -0.19 0.01 -0.01 -0.02 -0.01 0.00 0.02 44 6 0.22 -0.16 0.23 -0.01 0.02 0.02 0.01 -0.01 -0.02 45 1 0.13 0.22 -0.14 0.00 0.00 0.00 0.00 0.01 0.01 46 6 -0.28 -0.22 0.06 0.00 0.02 0.02 0.00 -0.02 -0.01 47 1 -0.06 0.20 -0.20 0.00 0.00 0.00 0.00 0.01 0.01 48 6 -0.01 -0.11 0.08 0.01 -0.02 -0.03 0.00 0.01 0.02 49 1 0.07 -0.24 0.23 -0.03 0.05 0.06 0.01 -0.03 -0.04 50 1 -0.17 -0.27 0.15 -0.02 0.06 0.06 0.01 -0.03 -0.04 51 1 0.05 0.22 -0.18 0.01 -0.03 -0.03 0.00 0.02 0.03 52 1 0.08 0.05 -0.02 -0.01 0.07 0.12 0.02 -0.06 -0.09 53 1 0.01 0.00 0.01 0.06 -0.12 -0.11 -0.02 0.05 0.04 46 47 48 A A A Frequencies -- 666.0744 701.8650 716.2526 Red. masses -- 4.8254 2.2499 3.7926 Frc consts -- 1.2613 0.6530 1.1464 IR Inten -- 8.1830 40.6218 35.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.15 0.05 0.04 -0.01 0.00 0.14 -0.03 0.00 2 8 0.09 0.18 0.01 -0.01 -0.01 0.00 -0.03 -0.05 -0.01 3 6 -0.12 0.05 0.02 0.02 -0.02 0.02 0.06 -0.02 0.05 4 8 -0.11 0.00 0.00 0.02 -0.01 -0.02 0.07 -0.03 -0.06 5 6 0.12 -0.09 0.00 0.03 -0.03 -0.02 0.15 -0.10 -0.05 6 8 -0.02 -0.07 0.10 0.00 -0.03 0.04 -0.02 -0.09 0.13 7 6 0.09 0.02 -0.03 -0.01 0.01 -0.03 0.05 0.03 -0.05 8 8 -0.03 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.02 9 6 -0.02 0.06 -0.12 -0.01 0.04 -0.04 -0.04 0.11 -0.13 10 8 -0.03 -0.08 -0.01 -0.03 0.00 0.04 -0.10 -0.02 0.13 11 6 0.02 -0.06 0.18 0.00 0.01 -0.02 -0.01 0.01 -0.05 12 6 0.12 -0.17 -0.19 -0.01 0.02 0.02 -0.05 0.06 0.07 13 6 0.09 -0.08 0.01 -0.01 0.00 0.00 -0.06 -0.01 0.00 14 6 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.02 15 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 16 6 -0.02 0.04 0.01 -0.01 0.01 0.00 -0.01 0.03 0.00 17 1 -0.09 0.09 0.01 0.07 0.02 -0.01 0.21 0.05 0.00 18 1 -0.14 0.11 0.03 0.01 -0.01 -0.01 0.09 -0.01 -0.02 19 1 0.10 -0.06 -0.05 0.03 -0.03 -0.01 0.14 -0.07 -0.09 20 1 0.10 0.06 0.11 -0.01 0.00 0.01 0.05 0.02 0.14 21 1 -0.05 0.11 -0.15 0.07 0.01 -0.03 0.19 0.02 -0.08 22 1 0.00 0.08 -0.05 -0.01 0.03 -0.10 -0.07 0.08 -0.31 23 1 -0.02 -0.05 0.35 0.00 0.01 -0.04 0.01 0.04 -0.15 24 1 -0.05 0.06 0.02 0.01 -0.01 0.00 0.03 -0.02 0.01 25 1 -0.03 -0.03 0.29 0.01 0.00 -0.03 0.03 -0.01 -0.04 26 1 0.13 -0.21 -0.28 -0.02 0.04 0.04 -0.05 0.14 0.13 27 1 0.12 -0.18 -0.25 0.00 0.02 0.01 0.01 0.03 0.01 28 1 0.08 -0.12 -0.17 -0.01 0.03 0.03 -0.02 0.11 0.09 29 1 0.05 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 30 1 0.07 -0.01 -0.01 0.02 0.00 -0.01 0.04 -0.01 -0.01 31 1 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 32 1 -0.04 0.08 0.02 0.00 0.01 0.00 -0.01 0.05 0.02 33 1 -0.02 0.02 0.03 -0.01 0.02 0.00 -0.01 0.04 0.03 34 1 -0.02 0.03 0.02 -0.01 0.01 0.00 0.01 0.00 0.02 35 8 -0.07 0.00 -0.01 -0.02 0.01 -0.01 -0.12 0.06 -0.05 36 6 0.00 0.01 0.01 -0.02 0.04 0.04 -0.01 0.01 0.03 37 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 38 6 -0.01 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 0.02 -0.03 39 8 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 40 1 0.00 0.00 0.00 0.03 -0.06 -0.09 0.00 -0.02 -0.01 41 6 0.00 0.00 0.00 -0.03 0.06 0.08 0.02 -0.03 -0.04 42 6 0.00 -0.01 0.00 0.03 -0.06 -0.07 0.00 0.01 0.02 43 6 0.01 -0.01 -0.01 0.04 -0.07 -0.08 -0.01 0.02 0.02 44 6 0.00 0.00 0.00 -0.05 0.09 0.11 0.02 -0.05 -0.05 45 1 0.00 0.00 0.00 0.15 -0.30 -0.36 -0.10 0.19 0.23 46 6 0.00 0.01 0.00 -0.05 0.09 0.11 0.02 -0.04 -0.06 47 1 0.00 0.00 0.01 0.13 -0.27 -0.33 -0.09 0.19 0.23 48 6 0.00 0.00 -0.01 0.03 -0.06 -0.08 -0.01 0.01 0.01 49 1 -0.01 0.02 0.02 0.01 -0.02 -0.03 -0.05 0.11 0.14 50 1 0.00 0.02 0.02 0.00 0.00 0.00 -0.04 0.10 0.13 51 1 0.00 -0.01 0.00 0.17 -0.32 -0.39 -0.12 0.22 0.26 52 1 -0.01 0.03 0.05 -0.05 0.13 0.18 -0.03 0.08 0.12 53 1 0.02 -0.03 -0.03 0.08 -0.14 -0.18 0.03 -0.05 -0.05 49 50 51 A A A Frequencies -- 750.5996 794.0806 808.1209 Red. masses -- 1.3319 4.4741 3.8315 Frc consts -- 0.4421 1.6622 1.4743 IR Inten -- 24.4324 42.4071 4.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.15 -0.01 0.08 -0.01 0.00 0.00 2 8 -0.01 -0.01 0.00 0.05 0.12 0.02 0.00 0.01 0.00 3 6 0.01 0.01 0.00 -0.05 -0.19 0.13 0.00 -0.01 0.01 4 8 0.01 0.00 0.00 0.14 -0.15 -0.09 0.01 -0.01 -0.01 5 6 0.03 -0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.00 6 8 0.00 -0.01 0.02 0.00 0.10 -0.10 0.00 0.01 0.00 7 6 0.03 0.00 0.00 0.20 0.01 0.06 0.02 0.00 0.00 8 8 -0.01 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 0.00 9 6 -0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 10 8 -0.02 -0.01 0.02 -0.07 0.02 -0.02 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.00 0.00 0.00 13 6 -0.01 -0.01 0.00 0.05 0.02 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.00 -0.01 0.00 17 1 0.02 0.00 0.01 0.23 0.12 -0.18 0.01 0.01 -0.01 18 1 0.06 0.00 0.01 -0.58 0.01 -0.12 -0.03 0.00 -0.01 19 1 0.01 -0.01 -0.02 -0.03 0.10 -0.11 -0.01 0.01 -0.01 20 1 0.03 0.00 0.04 0.21 0.07 0.18 0.02 0.01 0.02 21 1 0.02 0.00 -0.01 -0.10 -0.06 0.02 0.00 -0.01 0.00 22 1 -0.01 0.01 -0.03 -0.13 -0.08 0.04 -0.01 0.00 -0.01 23 1 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 -0.03 -0.01 -0.04 0.00 0.00 0.00 25 1 0.01 -0.01 0.02 -0.01 0.03 -0.11 0.00 0.00 0.00 26 1 0.00 0.02 0.01 -0.01 0.11 0.08 0.00 0.01 0.01 27 1 0.01 -0.01 -0.01 0.03 0.01 -0.02 0.01 0.00 -0.01 28 1 0.00 0.01 0.01 0.00 0.12 0.09 0.00 0.01 0.01 29 1 0.01 0.00 0.00 -0.08 -0.01 0.00 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 32 1 0.00 0.01 0.01 0.02 -0.11 -0.03 -0.01 -0.02 0.00 33 1 0.00 0.01 0.01 0.02 -0.10 -0.05 0.00 0.01 0.00 34 1 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.01 0.00 -0.01 35 8 -0.03 0.01 -0.02 -0.03 0.06 -0.03 0.00 0.00 0.00 36 6 0.02 -0.04 -0.05 -0.01 0.01 0.00 0.17 -0.06 0.14 37 6 0.00 0.00 0.03 -0.01 0.00 0.00 0.10 0.04 0.01 38 6 -0.01 0.03 0.00 -0.11 -0.16 0.02 -0.01 0.00 0.00 39 8 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.00 0.00 40 1 -0.09 0.17 0.23 -0.03 0.04 0.04 0.20 -0.08 0.12 41 6 0.02 -0.03 -0.04 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 42 6 -0.02 0.03 0.05 0.00 0.00 0.02 -0.05 0.15 -0.12 43 6 -0.02 0.04 0.04 0.01 0.01 0.00 -0.09 -0.11 0.06 44 6 0.00 0.00 0.01 0.01 -0.01 0.01 -0.09 0.15 -0.16 45 1 0.06 -0.13 -0.15 0.01 -0.03 -0.02 -0.01 0.12 -0.11 46 6 0.00 0.01 0.01 0.01 0.01 -0.01 -0.12 -0.16 0.08 47 1 0.07 -0.15 -0.18 -0.01 0.01 0.00 0.00 -0.07 0.06 48 6 -0.02 0.04 0.05 -0.02 0.01 0.01 0.14 0.02 0.07 49 1 0.14 -0.25 -0.31 0.06 -0.06 -0.06 -0.32 -0.02 -0.21 50 1 0.14 -0.26 -0.32 0.05 -0.03 -0.04 -0.30 -0.12 -0.11 51 1 0.11 -0.22 -0.27 0.01 -0.05 -0.06 0.16 -0.04 0.02 52 1 0.09 -0.19 -0.26 0.00 0.04 0.05 -0.29 -0.07 -0.01 53 1 -0.13 0.21 0.30 -0.02 -0.02 0.03 0.26 0.33 -0.30 52 53 54 A A A Frequencies -- 826.5890 828.7244 835.3245 Red. masses -- 3.0233 4.0384 4.5135 Frc consts -- 1.2171 1.6341 1.8556 IR Inten -- 25.5008 20.2873 11.3239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 -0.17 -0.01 -0.02 -0.01 0.00 0.00 2 8 -0.11 -0.02 -0.02 -0.20 -0.04 -0.05 0.05 0.02 0.01 3 6 0.01 0.00 -0.02 0.03 0.01 -0.02 0.00 -0.02 -0.01 4 8 0.15 0.06 -0.02 0.25 0.09 -0.03 -0.05 -0.04 0.00 5 6 -0.03 0.03 0.07 0.01 -0.02 -0.05 -0.05 0.06 0.14 6 8 0.04 0.02 0.08 -0.01 -0.02 -0.01 0.12 0.06 0.23 7 6 0.08 0.00 0.00 -0.07 0.00 -0.02 -0.01 -0.02 -0.01 8 8 -0.01 0.00 -0.10 0.01 0.00 0.03 0.00 0.00 -0.27 9 6 0.01 0.02 0.00 0.02 0.01 0.03 0.00 0.02 0.02 10 8 -0.04 -0.01 0.04 0.01 0.02 0.02 0.01 0.00 0.00 11 6 0.00 -0.03 0.08 0.02 -0.05 0.14 0.00 0.01 -0.03 12 6 0.01 -0.02 -0.03 0.03 -0.04 -0.06 0.00 0.01 0.01 13 6 -0.01 0.01 -0.01 0.02 0.04 -0.02 0.01 0.00 0.01 14 6 0.01 0.01 -0.02 0.00 0.00 0.02 0.04 0.03 -0.05 15 6 -0.06 0.00 0.01 0.02 0.00 0.00 -0.18 0.01 0.02 16 6 0.02 -0.03 0.00 -0.01 0.02 0.00 0.06 -0.08 -0.02 17 1 -0.11 0.04 0.05 -0.23 0.07 0.08 -0.02 -0.03 -0.02 18 1 0.01 -0.01 0.02 -0.07 -0.03 0.03 -0.03 0.00 0.00 19 1 -0.08 0.04 0.01 0.05 -0.02 -0.01 -0.05 0.13 0.08 20 1 0.08 0.00 0.01 -0.07 0.00 -0.05 -0.03 -0.09 -0.05 21 1 0.06 -0.03 0.02 0.09 -0.02 0.05 0.05 -0.09 0.07 22 1 -0.02 0.00 -0.07 0.03 0.01 -0.05 0.02 0.02 -0.12 23 1 0.01 -0.04 0.06 0.01 -0.10 0.14 -0.01 0.01 -0.01 24 1 0.01 -0.07 0.12 0.01 -0.13 0.21 -0.01 0.03 -0.06 25 1 0.02 -0.04 0.05 0.02 -0.06 0.05 -0.01 0.02 -0.04 26 1 0.01 0.00 0.00 0.03 -0.05 -0.04 0.00 0.00 0.00 27 1 0.04 -0.04 -0.04 0.03 -0.04 -0.03 -0.01 0.02 0.01 28 1 0.05 -0.04 -0.05 0.07 -0.10 -0.10 -0.02 0.02 0.02 29 1 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.08 -0.05 0.01 30 1 -0.06 -0.02 0.02 0.03 0.00 -0.01 -0.19 -0.06 0.05 31 1 -0.10 -0.02 0.02 0.03 0.01 -0.01 -0.34 -0.07 0.07 32 1 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 33 1 0.02 -0.07 -0.01 -0.01 0.03 0.00 0.07 -0.22 -0.01 34 1 0.01 -0.03 0.00 -0.01 0.02 0.00 0.02 -0.09 0.01 35 8 0.03 -0.01 0.01 0.00 -0.01 0.01 0.05 -0.03 0.02 36 6 0.04 -0.07 -0.09 -0.04 0.07 0.07 -0.04 0.06 0.06 37 6 0.00 0.01 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 38 6 -0.04 0.03 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 39 8 -0.02 -0.01 -0.04 0.01 0.00 0.02 -0.02 -0.01 -0.04 40 1 -0.04 0.09 0.13 0.04 -0.09 -0.14 0.05 -0.10 -0.16 41 6 -0.05 0.11 0.13 0.04 -0.09 -0.11 0.04 -0.07 -0.09 42 6 0.02 -0.04 -0.05 -0.01 0.03 0.05 -0.01 0.02 0.04 43 6 0.01 -0.03 -0.03 0.00 0.02 0.02 0.00 0.02 0.01 44 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 45 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.02 46 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 47 1 0.03 -0.08 -0.09 -0.03 0.07 0.08 -0.04 0.08 0.09 48 6 0.03 -0.05 -0.06 -0.03 0.04 0.05 -0.02 0.03 0.03 49 1 -0.12 0.21 0.25 0.11 -0.18 -0.21 0.09 -0.15 -0.17 50 1 -0.09 0.15 0.19 0.08 -0.12 -0.15 0.06 -0.08 -0.10 51 1 -0.08 0.18 0.22 0.07 -0.15 -0.18 0.05 -0.12 -0.15 52 1 0.09 -0.26 -0.37 -0.07 0.22 0.30 -0.07 0.20 0.28 53 1 -0.14 0.29 0.33 0.11 -0.26 -0.29 0.10 -0.23 -0.26 55 56 57 A A A Frequencies -- 857.8645 869.9615 880.6730 Red. masses -- 4.5751 1.2583 2.6025 Frc consts -- 1.9838 0.5611 1.1892 IR Inten -- 1.9538 2.7078 92.8803 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 -0.04 0.00 0.00 0.00 -0.11 -0.05 -0.03 2 8 -0.04 -0.03 0.00 0.00 0.00 0.00 0.16 0.06 0.08 3 6 -0.01 0.01 -0.05 0.00 0.00 0.00 -0.02 0.05 -0.07 4 8 -0.03 0.10 0.02 0.00 0.00 0.00 0.10 0.05 -0.02 5 6 -0.13 0.05 0.14 -0.01 0.00 0.00 -0.01 0.01 0.00 6 8 -0.03 0.01 -0.11 0.00 0.00 0.00 0.01 -0.02 0.02 7 6 0.29 0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.03 8 8 -0.05 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 0.04 9 6 0.02 0.01 -0.07 0.00 0.00 0.00 0.04 0.00 0.01 10 8 -0.14 -0.06 0.07 0.00 0.00 0.00 -0.03 0.00 0.05 11 6 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.05 -0.01 -0.05 12 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.08 -0.04 0.00 13 6 -0.04 -0.01 -0.01 0.01 0.00 0.00 -0.14 -0.09 0.00 14 6 -0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 15 6 0.05 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 1 0.02 0.05 0.11 -0.01 0.01 0.01 -0.29 -0.36 -0.08 18 1 0.40 0.06 0.07 0.02 0.00 0.00 -0.07 -0.06 -0.01 19 1 -0.28 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.01 0.00 20 1 0.32 0.14 -0.04 0.01 0.00 0.00 0.00 0.03 -0.09 21 1 0.00 0.13 -0.12 0.00 0.00 0.00 0.08 0.09 -0.04 22 1 -0.09 -0.04 0.08 0.00 0.00 0.00 0.02 -0.01 0.06 23 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.02 0.14 -0.26 24 1 0.02 -0.02 0.06 0.00 0.00 0.00 0.07 0.07 -0.05 25 1 0.02 -0.03 0.07 0.00 0.00 -0.01 0.06 -0.06 0.17 26 1 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.06 0.32 0.27 27 1 0.00 -0.01 0.01 -0.01 0.01 0.01 0.27 -0.23 -0.32 28 1 0.03 -0.07 -0.05 0.00 0.00 0.00 0.13 0.14 0.07 29 1 -0.04 -0.01 -0.01 -0.01 0.00 0.00 0.05 0.01 0.00 30 1 0.07 0.04 -0.04 0.00 0.00 0.00 -0.03 0.00 0.01 31 1 0.12 0.03 -0.04 0.00 0.00 0.00 0.04 0.01 0.01 32 1 0.02 -0.06 -0.02 0.00 -0.01 0.00 -0.02 0.09 0.03 33 1 -0.01 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.05 34 1 -0.03 0.06 -0.01 -0.01 0.01 0.00 0.04 -0.09 0.02 35 8 0.12 -0.06 0.05 0.00 0.00 0.00 0.03 -0.03 0.02 36 6 -0.03 0.04 0.04 0.00 0.01 0.01 0.00 0.01 0.00 37 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.08 -0.01 0.03 0.00 -0.01 0.00 0.01 0.05 0.00 39 8 -0.04 -0.02 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.07 -0.12 -0.18 0.01 -0.02 -0.03 0.02 -0.03 -0.04 41 6 0.02 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 -0.01 0.01 0.02 0.03 -0.05 -0.06 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.02 0.05 0.05 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.02 -0.04 -0.04 0.00 0.00 0.00 45 1 0.01 -0.02 -0.02 -0.17 0.33 0.40 -0.01 0.02 0.02 46 6 0.01 0.00 -0.01 -0.02 0.04 0.05 0.00 0.00 0.00 47 1 -0.03 0.07 0.08 0.14 -0.29 -0.35 0.00 -0.01 -0.01 48 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 49 1 0.05 -0.08 -0.10 -0.13 0.25 0.30 0.00 0.00 0.01 50 1 0.02 -0.01 -0.01 0.16 -0.31 -0.37 0.01 -0.02 -0.02 51 1 0.02 -0.05 -0.07 0.02 -0.05 -0.06 0.01 -0.01 -0.01 52 1 -0.05 0.13 0.17 -0.01 0.04 0.06 0.01 0.00 -0.01 53 1 0.07 -0.15 -0.19 0.03 -0.05 -0.07 0.01 -0.03 -0.03 58 59 60 A A A Frequencies -- 884.6242 904.0203 912.7475 Red. masses -- 2.4316 3.6452 2.8676 Frc consts -- 1.1211 1.7552 1.4076 IR Inten -- 34.5737 87.5314 42.6742 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.10 -0.01 0.02 0.07 -0.05 0.09 2 8 -0.04 -0.01 -0.02 0.01 -0.01 0.00 0.02 -0.03 -0.01 3 6 0.00 -0.01 0.06 -0.01 -0.01 0.04 0.01 0.01 0.12 4 8 0.00 -0.01 -0.01 -0.01 0.12 0.01 0.01 0.16 0.01 5 6 0.01 0.06 0.03 0.00 -0.09 -0.18 0.04 0.01 0.07 6 8 0.08 0.04 0.09 0.00 -0.03 0.04 0.00 0.05 -0.03 7 6 -0.01 -0.05 -0.04 0.02 -0.03 -0.08 -0.04 0.00 0.08 8 8 -0.05 0.00 0.16 0.01 0.22 -0.01 0.01 -0.10 -0.03 9 6 0.00 -0.07 -0.07 0.00 -0.16 0.06 -0.08 0.04 -0.08 10 8 -0.01 0.02 0.00 -0.01 0.01 -0.06 0.10 -0.02 -0.08 11 6 0.01 0.00 0.01 -0.02 -0.02 0.04 -0.03 -0.04 0.06 12 6 0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.04 -0.01 -0.05 13 6 0.02 0.01 0.00 -0.07 -0.01 -0.03 -0.11 -0.01 -0.05 14 6 -0.04 0.00 -0.17 0.08 0.05 0.06 -0.01 -0.01 -0.02 15 6 0.00 0.00 -0.06 -0.10 -0.01 0.05 0.01 0.01 -0.01 16 6 -0.01 -0.01 -0.09 0.07 -0.02 -0.01 -0.01 0.00 0.02 17 1 0.15 0.10 -0.02 0.23 0.04 -0.05 0.47 0.05 -0.19 18 1 -0.10 -0.01 -0.03 -0.01 0.02 -0.04 -0.37 -0.05 -0.14 19 1 0.00 0.11 -0.03 -0.12 -0.04 -0.35 0.13 0.05 0.14 20 1 0.00 0.00 -0.08 0.04 0.13 -0.07 -0.07 -0.13 0.22 21 1 -0.06 0.29 -0.24 -0.22 0.03 -0.03 -0.15 -0.09 -0.02 22 1 -0.04 -0.08 0.30 -0.04 -0.17 0.35 0.01 0.09 -0.16 23 1 0.00 -0.03 0.04 0.01 0.02 -0.05 0.02 0.05 -0.09 24 1 -0.01 -0.02 0.02 0.04 -0.02 0.08 0.07 -0.02 0.11 25 1 -0.01 0.01 -0.02 0.03 -0.05 0.13 0.05 -0.08 0.22 26 1 0.01 -0.04 -0.04 -0.04 0.06 0.12 -0.06 0.11 0.20 27 1 -0.04 0.03 0.04 0.06 -0.05 -0.02 0.10 -0.09 -0.03 28 1 -0.02 -0.02 -0.01 0.09 -0.09 -0.08 0.15 -0.14 -0.13 29 1 0.26 0.03 0.00 -0.23 -0.01 0.02 0.08 0.00 -0.01 30 1 -0.22 -0.03 0.09 -0.02 0.01 -0.01 0.01 -0.02 0.01 31 1 0.03 0.00 0.08 -0.14 -0.01 -0.02 -0.03 -0.01 0.02 32 1 -0.14 0.39 0.13 -0.13 0.06 0.01 0.06 -0.10 -0.03 33 1 0.04 -0.02 0.19 0.10 -0.39 0.01 -0.03 0.09 -0.05 34 1 0.18 -0.41 0.08 -0.12 0.04 0.06 0.01 0.06 -0.04 35 8 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.01 -0.01 -0.08 -0.06 0.05 -0.02 -0.04 0.00 39 8 -0.01 0.00 -0.02 0.04 0.02 0.02 -0.01 0.01 -0.03 40 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 41 6 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 1 -0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.02 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 50 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.03 51 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 52 1 -0.01 0.01 0.01 0.01 -0.02 -0.04 -0.02 0.03 0.04 53 1 0.01 -0.01 -0.02 0.02 -0.03 -0.05 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 937.2063 943.2672 958.1473 Red. masses -- 1.5117 1.4788 1.3992 Frc consts -- 0.7823 0.7752 0.7568 IR Inten -- 8.5537 6.8682 2.6849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.01 2 8 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.00 0.01 0.04 0.01 0.00 -0.01 0.00 5 6 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 6 8 0.01 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.01 7 6 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.01 0.01 8 8 0.00 0.04 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 9 6 0.00 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.01 10 8 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.05 0.09 -0.04 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.06 -0.11 0.02 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 -0.01 -0.01 0.09 0.01 0.00 0.00 14 6 -0.08 0.03 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 15 6 0.07 0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.05 -0.11 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 17 1 0.01 0.00 0.00 0.07 0.05 -0.01 0.01 0.01 0.00 18 1 0.02 0.01 0.00 -0.04 0.02 -0.01 -0.03 0.01 0.00 19 1 -0.05 0.03 -0.11 0.00 0.00 0.00 -0.05 0.00 -0.07 20 1 0.02 0.03 -0.01 0.00 -0.01 0.03 0.01 0.00 0.03 21 1 -0.03 -0.05 0.04 -0.04 0.00 -0.02 0.00 -0.07 0.05 22 1 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.01 0.01 -0.07 23 1 0.00 0.00 0.02 0.02 -0.02 -0.38 0.00 0.00 0.02 24 1 0.00 0.01 -0.01 0.06 -0.19 0.29 0.00 0.01 -0.03 25 1 0.00 0.00 0.02 0.08 0.00 -0.35 -0.01 0.00 0.01 26 1 -0.01 0.00 0.02 0.14 -0.09 -0.39 0.00 -0.01 -0.01 27 1 -0.01 0.01 0.03 0.05 -0.11 -0.37 -0.01 0.01 0.02 28 1 0.01 -0.03 -0.02 -0.20 0.32 0.25 -0.01 0.00 0.00 29 1 0.32 -0.14 -0.10 0.02 -0.01 -0.01 -0.03 0.02 0.01 30 1 0.35 -0.14 -0.04 0.03 -0.01 0.00 -0.03 0.02 0.00 31 1 -0.36 -0.12 0.06 -0.04 -0.01 0.01 0.06 0.02 -0.01 32 1 0.30 -0.23 0.00 0.02 -0.03 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.42 0.03 0.00 0.01 -0.01 0.00 0.01 0.02 34 1 0.30 -0.29 -0.08 0.01 0.00 -0.01 0.00 -0.01 0.01 35 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 38 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 0.03 0.01 39 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 40 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.06 -0.11 -0.14 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.07 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 -0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 45 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.16 0.31 0.37 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.01 -0.01 0.01 0.01 -0.16 0.33 0.40 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 0.06 49 1 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.10 -0.13 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 51 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.15 -0.30 -0.37 52 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.07 -0.13 -0.20 53 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 64 65 66 A A A Frequencies -- 968.6605 988.5370 997.0531 Red. masses -- 2.0817 2.9211 1.8299 Frc consts -- 1.1508 1.6818 1.0718 IR Inten -- 26.3952 86.4623 36.3227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.01 -0.04 0.01 2 8 0.00 0.00 0.00 -0.03 -0.04 -0.05 0.02 0.01 0.01 3 6 -0.01 0.00 0.00 0.01 0.10 0.07 0.01 -0.01 0.02 4 8 0.01 0.00 -0.01 0.03 -0.03 -0.02 -0.01 -0.02 0.00 5 6 0.04 0.01 0.15 0.00 0.06 0.01 -0.02 0.07 0.01 6 8 -0.05 -0.01 -0.06 -0.03 -0.08 0.00 0.03 -0.02 0.03 7 6 -0.05 -0.04 -0.05 0.01 -0.02 -0.01 0.02 0.03 -0.03 8 8 0.00 0.04 -0.02 0.02 0.08 -0.05 0.03 0.05 -0.06 9 6 0.03 -0.10 -0.08 -0.05 -0.07 -0.04 0.01 -0.04 0.02 10 8 -0.02 0.03 0.04 0.02 0.00 -0.02 -0.03 0.00 -0.01 11 6 0.00 0.00 0.00 0.03 -0.05 -0.06 -0.02 0.03 0.04 12 6 -0.01 0.00 0.00 0.00 0.02 0.08 0.00 0.00 -0.05 13 6 0.00 0.00 0.00 0.05 -0.08 0.01 -0.03 0.06 -0.01 14 6 0.02 0.06 0.03 -0.01 -0.03 0.05 -0.05 -0.08 0.03 15 6 -0.02 0.05 0.01 0.02 -0.04 0.01 0.05 -0.08 0.02 16 6 0.04 -0.04 0.04 -0.03 0.01 0.04 -0.07 0.02 0.00 17 1 -0.03 0.00 0.02 0.21 0.10 -0.08 0.07 -0.03 -0.04 18 1 0.03 0.00 0.01 -0.39 -0.04 -0.07 -0.06 -0.04 -0.02 19 1 0.22 -0.05 0.38 -0.09 -0.08 0.05 0.03 0.10 0.04 20 1 -0.05 0.00 -0.08 0.02 0.02 -0.01 0.03 0.09 -0.17 21 1 0.01 0.36 -0.29 -0.14 0.08 -0.12 -0.06 0.00 0.00 22 1 0.02 -0.08 0.34 -0.07 -0.07 0.15 -0.01 -0.05 0.10 23 1 0.00 -0.01 0.02 -0.01 0.07 0.15 0.01 -0.04 -0.12 24 1 -0.01 0.01 -0.02 -0.04 0.21 -0.35 0.04 -0.14 0.24 25 1 -0.01 0.00 0.01 -0.06 0.02 0.22 0.05 -0.02 -0.11 26 1 -0.01 0.02 0.03 0.02 -0.02 -0.09 -0.02 0.00 0.05 27 1 0.01 -0.01 0.00 -0.07 0.06 0.00 0.03 -0.02 0.03 28 1 0.01 0.00 0.00 -0.15 0.18 0.17 0.09 -0.13 -0.12 29 1 0.11 -0.06 -0.04 -0.12 0.04 0.03 -0.24 0.08 0.06 30 1 0.11 -0.07 0.00 -0.01 0.05 -0.02 -0.06 0.12 -0.04 31 1 -0.25 -0.06 0.05 0.19 0.05 -0.05 0.41 0.10 -0.12 32 1 0.06 -0.22 -0.06 0.08 -0.11 -0.02 0.09 0.00 0.02 33 1 0.02 -0.13 -0.09 -0.05 0.16 -0.03 -0.09 0.33 0.04 34 1 -0.06 0.14 -0.03 0.00 0.08 -0.03 0.10 -0.08 -0.03 35 8 -0.05 0.03 -0.02 0.04 -0.05 0.03 -0.01 0.00 -0.02 36 6 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 37 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 38 6 0.08 -0.05 -0.06 0.03 0.22 0.01 0.06 -0.02 -0.03 39 8 -0.02 0.00 0.02 -0.02 -0.03 -0.07 -0.01 0.01 0.02 40 1 -0.04 0.07 0.11 0.04 -0.10 -0.14 -0.08 0.13 0.18 41 6 -0.01 0.02 0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 42 6 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 43 6 0.01 -0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 44 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 45 1 -0.06 0.11 0.14 0.03 -0.06 -0.08 -0.02 0.04 0.04 46 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 47 1 -0.06 0.12 0.14 0.00 -0.04 -0.04 -0.02 0.04 0.05 48 6 -0.01 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 49 1 0.01 -0.03 -0.04 -0.02 0.03 0.04 -0.01 0.01 0.01 50 1 -0.01 0.00 0.00 0.02 -0.03 -0.05 -0.01 0.00 0.01 51 1 0.06 -0.11 -0.13 -0.03 0.05 0.06 0.02 -0.04 -0.05 52 1 -0.04 0.05 0.09 0.01 -0.02 -0.03 -0.13 0.19 0.30 53 1 -0.04 0.06 0.10 0.01 0.01 -0.02 -0.09 0.11 0.19 67 68 69 A A A Frequencies -- 1006.6858 1011.1842 1012.2944 Red. masses -- 1.4018 1.3927 1.6498 Frc consts -- 0.8370 0.8390 0.9961 IR Inten -- 84.3563 20.1541 103.1049 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.00 -0.01 -0.01 0.02 0.03 -0.01 2 8 0.01 0.02 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.03 3 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 4 8 -0.01 -0.06 0.00 0.00 -0.02 0.00 -0.01 0.07 0.02 5 6 0.02 0.02 0.02 0.00 0.00 -0.04 0.01 0.00 0.00 6 8 0.00 -0.01 0.00 0.03 -0.02 0.02 0.03 0.03 0.02 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 8 8 0.00 0.02 -0.01 -0.02 0.01 0.02 0.01 0.01 -0.02 9 6 0.01 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 10 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.04 0.04 0.00 0.01 0.01 0.10 0.01 -0.03 12 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 -0.07 -0.04 0.04 13 6 -0.02 0.07 -0.01 0.00 0.01 0.00 0.01 -0.06 0.01 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.04 0.00 15 6 0.00 -0.01 -0.02 -0.02 0.00 -0.12 0.01 -0.04 -0.02 16 6 -0.01 0.00 0.03 0.02 0.00 0.09 -0.03 0.00 0.02 17 1 0.05 -0.03 -0.03 -0.01 -0.01 0.00 0.00 0.09 0.05 18 1 -0.04 -0.05 -0.03 0.02 -0.01 0.00 0.09 0.03 0.02 19 1 0.05 -0.01 0.08 -0.07 0.00 -0.11 0.07 0.07 0.01 20 1 -0.01 0.02 -0.01 0.01 0.04 0.04 -0.01 0.04 -0.02 21 1 0.01 0.08 -0.06 -0.01 -0.01 0.01 -0.02 0.02 -0.01 22 1 -0.01 -0.03 0.08 0.00 0.00 0.00 0.04 0.00 0.04 23 1 0.00 -0.07 -0.06 0.00 -0.02 0.00 -0.04 -0.17 0.42 24 1 0.01 -0.15 0.24 0.00 -0.03 0.04 -0.18 0.05 -0.23 25 1 0.03 0.01 -0.19 0.00 0.00 -0.04 -0.16 0.14 -0.22 26 1 -0.02 0.03 0.08 -0.01 0.01 0.02 -0.04 0.23 0.14 27 1 0.04 -0.03 0.03 0.01 -0.01 0.00 0.17 -0.17 -0.25 28 1 0.11 -0.14 -0.13 0.02 -0.02 -0.02 0.04 0.20 0.14 29 1 0.03 0.03 0.02 0.49 0.08 0.03 0.00 0.05 0.03 30 1 -0.08 0.01 0.03 -0.46 -0.08 0.20 -0.14 0.03 0.03 31 1 0.07 0.01 0.02 0.07 -0.01 0.22 0.20 0.04 0.00 32 1 0.05 -0.10 -0.03 0.10 -0.33 -0.10 0.07 -0.09 -0.02 33 1 -0.03 0.06 -0.04 -0.03 0.00 -0.17 -0.05 0.16 -0.03 34 1 -0.02 0.08 -0.02 -0.12 0.33 -0.06 0.02 0.04 -0.03 35 8 -0.01 0.02 0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 36 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.02 0.03 0.06 0.01 -0.02 -0.03 -0.01 0.01 0.02 38 6 0.01 0.04 -0.01 -0.02 0.02 0.02 -0.01 -0.08 -0.01 39 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 40 1 0.11 -0.23 -0.30 -0.02 0.02 0.03 -0.01 0.01 0.01 41 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 43 6 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.01 0.03 0.01 44 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.03 45 1 0.02 -0.04 -0.04 0.01 -0.02 -0.04 -0.04 0.07 0.12 46 6 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 47 1 0.03 -0.05 -0.08 -0.02 0.04 0.06 0.05 -0.09 -0.14 48 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 49 1 0.02 -0.03 -0.03 -0.02 0.05 0.06 0.06 -0.12 -0.14 50 1 0.01 0.00 -0.01 0.01 -0.03 -0.05 -0.05 0.11 0.13 51 1 -0.03 0.07 0.08 0.00 -0.01 -0.03 0.01 0.01 0.02 52 1 0.21 -0.32 -0.50 -0.08 0.09 0.16 0.03 -0.06 -0.09 53 1 0.14 -0.14 -0.28 -0.06 0.09 0.13 0.06 -0.07 -0.12 70 71 72 A A A Frequencies -- 1013.1884 1014.2367 1021.8980 Red. masses -- 1.4794 1.5999 5.6064 Frc consts -- 0.8948 0.9696 3.4494 IR Inten -- 53.2242 102.6445 6.1227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.02 -0.01 0.00 0.01 -0.01 2 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 4 8 0.02 0.04 -0.02 0.00 0.06 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 6 8 0.02 0.02 0.01 0.02 0.03 0.01 0.01 0.01 0.00 7 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 8 8 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 9 6 0.02 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.01 0.00 10 8 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 12 6 0.07 0.03 0.02 0.02 0.00 0.03 0.00 0.00 0.01 13 6 0.00 -0.03 0.00 0.00 -0.04 0.01 0.00 -0.01 0.00 14 6 -0.02 -0.02 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 15 6 0.00 -0.02 -0.03 0.01 -0.03 -0.01 0.01 -0.01 0.00 16 6 -0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 17 1 -0.03 0.00 0.00 -0.03 0.03 0.03 -0.01 0.01 0.01 18 1 0.02 0.04 0.02 0.07 0.06 0.03 0.03 0.01 0.01 19 1 0.06 0.05 0.02 0.09 0.07 0.04 0.04 0.02 0.02 20 1 0.00 0.04 -0.04 -0.01 0.04 -0.04 -0.01 0.01 0.00 21 1 0.00 0.02 0.00 0.01 0.03 -0.01 0.00 0.02 -0.02 22 1 0.02 -0.01 0.03 0.03 0.00 0.04 0.01 0.00 0.03 23 1 0.03 0.22 -0.29 0.00 0.07 -0.03 0.00 0.02 -0.01 24 1 0.14 0.12 -0.07 0.02 0.09 -0.12 0.01 0.02 -0.03 25 1 0.11 -0.12 0.39 0.01 -0.02 0.15 0.00 -0.01 0.04 26 1 0.06 -0.22 -0.22 0.02 -0.05 -0.08 0.01 -0.02 -0.02 27 1 -0.19 0.17 0.17 -0.05 0.04 0.01 -0.01 0.01 0.00 28 1 -0.16 -0.01 0.03 -0.08 0.06 0.06 -0.02 0.02 0.02 29 1 0.06 0.04 0.03 -0.04 0.03 0.02 -0.03 0.01 0.01 30 1 -0.15 0.01 0.04 -0.07 0.03 0.01 -0.01 0.02 0.00 31 1 0.14 0.03 0.03 0.15 0.03 -0.02 0.06 0.01 -0.01 32 1 0.06 -0.10 -0.02 0.04 -0.04 0.00 0.02 -0.01 0.00 33 1 -0.04 0.10 -0.04 -0.04 0.12 -0.01 -0.01 0.05 0.00 34 1 0.00 0.07 -0.03 0.03 0.00 -0.02 0.01 -0.01 -0.01 35 8 -0.01 0.02 0.00 -0.02 0.03 -0.01 -0.01 0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 37 6 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.02 0.00 0.00 38 6 0.00 -0.06 -0.01 0.00 -0.09 -0.02 -0.01 -0.03 0.00 39 8 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.01 0.01 40 1 -0.01 0.00 0.01 0.03 -0.07 -0.08 0.11 -0.02 -0.06 41 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 42 6 0.00 -0.04 -0.02 -0.02 0.04 0.05 0.20 0.28 -0.16 43 6 -0.02 0.04 0.02 0.02 -0.04 -0.06 0.11 -0.24 0.27 44 6 -0.02 0.03 0.04 0.03 -0.05 -0.06 0.01 -0.03 0.06 45 1 -0.06 0.10 0.16 0.12 -0.23 -0.27 0.09 0.38 -0.19 46 6 0.01 -0.03 -0.03 -0.02 0.05 0.06 0.03 0.05 -0.04 47 1 0.07 -0.14 -0.20 -0.11 0.25 0.29 0.07 -0.37 0.19 48 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.32 -0.04 -0.11 49 1 0.09 -0.17 -0.20 -0.14 0.27 0.34 -0.01 -0.12 -0.03 50 1 -0.07 0.15 0.19 0.14 -0.26 -0.32 -0.05 0.10 -0.02 51 1 0.01 0.02 0.03 0.00 0.00 -0.01 -0.34 -0.02 -0.08 52 1 0.04 -0.07 -0.10 0.07 -0.14 -0.20 0.10 -0.02 -0.07 53 1 0.07 -0.08 -0.14 0.05 -0.03 -0.08 -0.04 -0.05 0.03 73 74 75 A A A Frequencies -- 1035.6715 1040.9786 1052.0066 Red. masses -- 1.3108 1.2743 2.6239 Frc consts -- 0.8284 0.8136 1.7109 IR Inten -- 7.4566 38.2291 233.5923 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 -0.01 0.01 -0.07 2 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 3 6 0.00 0.01 0.01 0.00 0.02 0.01 0.01 -0.06 -0.04 4 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.06 -0.04 0.01 6 8 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.07 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 -0.09 0.05 8 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.07 -0.02 9 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.07 -0.03 -0.09 10 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.10 0.05 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 17 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.22 -0.06 0.06 18 1 -0.01 0.00 0.00 -0.03 0.01 0.00 0.22 0.03 0.05 19 1 -0.02 -0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.01 -0.11 20 1 0.00 0.00 0.00 0.02 0.01 -0.04 -0.06 -0.14 0.46 21 1 -0.01 -0.01 0.00 -0.02 -0.04 0.03 0.09 0.20 -0.19 22 1 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.03 0.08 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 24 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.04 25 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 26 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.04 -0.01 27 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.04 0.06 28 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.05 -0.04 29 1 0.01 0.00 0.00 0.04 0.00 0.00 -0.16 0.04 0.02 30 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.06 -0.03 31 1 0.00 0.00 0.00 -0.02 -0.01 0.02 0.14 0.04 -0.06 32 1 0.01 -0.01 0.00 0.01 -0.02 0.00 0.05 -0.04 0.00 33 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.04 0.15 0.00 34 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.05 -0.02 -0.02 35 8 0.01 0.00 0.01 0.01 0.01 0.02 0.03 -0.02 0.01 36 6 0.01 -0.03 -0.04 0.03 -0.06 -0.07 -0.01 0.00 -0.04 37 6 -0.02 0.02 0.03 -0.03 0.04 0.04 0.04 -0.01 0.02 38 6 0.00 0.01 0.00 0.02 0.02 -0.01 -0.13 0.02 0.09 39 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.05 40 1 -0.10 0.17 0.23 -0.19 0.34 0.47 -0.21 0.05 0.10 41 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.02 42 6 -0.01 0.02 0.02 0.01 0.00 -0.01 -0.03 0.00 -0.01 43 6 0.00 0.01 0.02 0.01 -0.03 -0.02 -0.01 -0.03 0.01 44 6 0.03 -0.05 -0.05 -0.01 0.02 0.02 0.01 -0.07 0.07 45 1 0.06 -0.10 -0.13 -0.02 0.06 0.07 -0.14 0.05 -0.07 46 6 0.03 -0.04 -0.06 -0.01 0.03 0.03 0.02 0.06 -0.03 47 1 0.04 -0.10 -0.11 -0.05 0.11 0.15 -0.11 -0.04 0.05 48 6 -0.03 0.06 0.07 0.01 -0.03 -0.04 0.06 0.01 0.00 49 1 -0.14 0.26 0.33 0.06 -0.12 -0.14 -0.06 -0.14 0.05 50 1 -0.13 0.26 0.31 0.08 -0.16 -0.20 -0.09 0.09 -0.17 51 1 0.16 -0.33 -0.41 -0.09 0.16 0.19 0.06 0.08 0.01 52 1 0.03 -0.01 -0.03 0.02 0.05 0.04 -0.24 0.00 0.12 53 1 0.13 -0.20 -0.28 0.20 -0.35 -0.44 0.14 0.15 -0.16 76 77 78 A A A Frequencies -- 1055.1549 1076.2706 1085.7705 Red. masses -- 2.2723 1.5859 4.7228 Frc consts -- 1.4905 1.0824 3.2804 IR Inten -- 52.7625 33.8337 78.5560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.00 -0.02 -0.11 0.05 0.06 2 8 0.00 0.01 0.01 -0.01 0.00 0.01 0.05 -0.04 -0.02 3 6 0.01 -0.05 -0.03 -0.02 0.05 0.05 0.17 -0.12 -0.10 4 8 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.05 0.10 0.02 5 6 0.03 -0.01 0.00 0.00 -0.02 0.00 -0.12 0.17 -0.01 6 8 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.14 -0.01 7 6 -0.03 -0.04 0.03 0.00 0.01 0.00 0.12 -0.14 0.00 8 8 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.04 0.08 0.01 9 6 -0.04 -0.02 -0.05 0.01 0.00 0.00 -0.17 0.05 -0.04 10 8 0.05 0.02 0.04 -0.01 -0.01 -0.02 0.10 0.01 0.08 11 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 12 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 0.02 -0.01 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.05 0.01 14 6 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.01 0.01 0.08 15 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.03 17 1 -0.07 -0.02 0.02 -0.05 0.00 0.03 -0.04 -0.06 -0.08 18 1 0.08 0.02 0.02 0.06 -0.05 0.00 -0.19 0.08 0.01 19 1 -0.01 0.00 -0.05 0.01 -0.02 0.01 -0.21 0.22 -0.17 20 1 -0.03 -0.07 0.22 0.00 0.02 -0.03 0.10 -0.20 0.13 21 1 0.05 0.10 -0.09 -0.04 -0.01 0.00 0.16 -0.11 0.05 22 1 0.01 0.01 0.04 0.00 -0.01 0.01 -0.16 0.03 -0.21 23 1 0.00 -0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.08 24 1 0.00 -0.01 0.02 0.02 0.01 -0.01 -0.08 -0.04 0.00 25 1 0.00 0.00 -0.02 0.01 -0.01 0.04 -0.05 0.05 -0.15 26 1 0.00 -0.03 -0.01 0.00 0.03 0.01 0.01 -0.11 -0.04 27 1 -0.02 0.02 0.04 0.02 -0.02 -0.03 -0.08 0.07 0.10 28 1 0.00 -0.03 -0.02 0.01 0.02 0.01 -0.05 -0.09 -0.06 29 1 -0.05 0.02 0.01 -0.03 -0.01 0.00 0.16 0.02 0.00 30 1 -0.01 0.02 -0.01 0.01 0.01 -0.01 -0.07 -0.05 0.05 31 1 0.07 0.02 -0.02 -0.01 0.00 -0.01 -0.04 -0.02 0.09 32 1 0.04 -0.02 0.00 -0.01 -0.01 0.00 -0.07 0.13 0.03 33 1 -0.02 0.07 0.00 -0.01 0.02 -0.01 0.04 -0.10 0.07 34 1 0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.07 0.05 35 8 0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 0.05 -0.02 36 6 0.02 -0.03 0.01 -0.04 0.04 -0.04 -0.02 0.02 0.00 37 6 -0.07 0.01 -0.03 0.07 -0.03 0.05 0.03 -0.01 0.03 38 6 -0.06 0.02 0.04 0.00 -0.01 0.00 0.13 -0.09 -0.09 39 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.01 0.05 40 1 0.20 0.10 0.08 -0.36 -0.10 -0.07 -0.11 -0.07 -0.07 41 6 0.05 -0.01 0.03 -0.03 0.03 -0.04 -0.02 0.01 -0.02 42 6 0.04 -0.01 0.03 -0.01 -0.05 0.04 0.00 -0.01 0.01 43 6 0.04 0.05 -0.03 0.05 -0.01 0.03 0.02 0.00 0.02 44 6 -0.02 0.13 -0.12 0.04 0.03 -0.01 0.02 0.00 0.00 45 1 0.26 -0.10 0.18 0.04 -0.07 0.09 0.01 -0.02 0.02 46 6 -0.04 -0.12 0.08 -0.02 -0.07 0.05 0.00 -0.02 0.01 47 1 0.22 0.16 -0.02 0.28 0.10 0.02 0.11 0.01 -0.01 48 6 -0.11 -0.03 -0.02 -0.08 0.02 -0.05 -0.02 0.01 -0.02 49 1 0.19 0.26 -0.13 0.34 0.19 -0.02 0.11 0.06 0.00 50 1 0.21 -0.24 0.27 0.07 -0.12 0.13 0.01 -0.02 0.04 51 1 -0.13 -0.08 0.01 -0.06 0.14 -0.14 -0.02 0.06 -0.06 52 1 0.28 0.14 0.02 -0.41 -0.17 0.01 -0.14 -0.13 -0.08 53 1 -0.15 -0.30 0.12 0.22 0.38 -0.23 0.08 0.17 -0.07 79 80 81 A A A Frequencies -- 1096.5499 1119.3917 1130.2645 Red. masses -- 3.3757 6.1530 1.5494 Frc consts -- 2.3915 4.5425 1.1662 IR Inten -- 78.8534 129.8020 18.6131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.13 -0.12 0.39 0.13 -0.01 0.03 0.00 2 8 0.00 -0.04 0.02 0.18 -0.31 -0.09 0.01 -0.02 0.00 3 6 -0.05 0.20 0.22 0.03 0.05 0.02 0.00 0.00 0.01 4 8 0.04 -0.08 -0.04 0.04 -0.05 -0.01 0.00 0.00 0.00 5 6 -0.10 0.04 -0.03 0.00 -0.17 0.03 0.00 0.01 -0.01 6 8 0.02 -0.02 0.00 0.02 0.13 0.01 0.00 -0.01 0.00 7 6 0.05 -0.06 0.06 0.01 0.03 -0.02 0.00 0.02 0.01 8 8 -0.01 0.04 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 9 6 -0.07 0.00 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.01 10 8 0.08 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 11 6 -0.03 -0.02 -0.01 -0.01 0.06 0.03 0.00 0.00 0.00 12 6 -0.04 -0.02 0.01 -0.02 0.06 -0.03 0.00 0.00 0.00 13 6 0.05 0.05 -0.01 -0.10 -0.03 -0.04 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 -0.02 0.00 -0.06 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 17 1 -0.43 -0.06 0.20 -0.24 0.06 0.03 -0.03 0.02 0.01 18 1 0.36 -0.20 0.04 -0.05 0.24 0.14 0.02 0.00 0.01 19 1 -0.12 0.13 -0.13 -0.04 -0.20 0.02 0.01 0.01 0.00 20 1 0.03 -0.13 0.22 0.01 0.07 -0.11 0.00 0.01 0.02 21 1 -0.21 -0.05 -0.05 -0.06 0.00 -0.01 -0.03 0.01 -0.01 22 1 -0.13 -0.03 -0.03 -0.04 -0.03 0.01 0.01 0.00 0.02 23 1 0.01 0.09 -0.07 0.00 -0.11 -0.08 0.00 0.00 -0.01 24 1 0.06 0.04 -0.01 -0.03 -0.16 0.23 0.00 -0.01 0.02 25 1 0.04 -0.04 0.17 0.01 0.03 -0.22 0.00 0.00 -0.01 26 1 -0.02 0.12 0.06 -0.07 -0.01 0.15 -0.01 0.00 0.01 27 1 0.09 -0.08 -0.10 -0.06 0.08 0.19 0.00 0.00 0.01 28 1 0.06 0.08 0.04 0.04 -0.18 -0.16 0.00 -0.01 -0.01 29 1 0.02 0.01 0.00 -0.08 -0.01 0.00 0.01 0.00 0.00 30 1 -0.03 -0.01 0.01 0.01 0.04 -0.03 0.00 0.00 0.00 31 1 0.00 0.00 0.02 0.06 0.02 -0.06 0.00 0.00 0.00 32 1 0.00 0.02 0.01 0.05 -0.12 -0.03 0.01 0.00 0.00 33 1 0.00 0.01 0.02 -0.03 0.06 -0.06 0.00 -0.01 0.00 34 1 0.00 -0.02 0.01 0.02 0.05 -0.04 0.00 0.00 0.00 35 8 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.03 -0.01 0.01 0.00 0.02 -0.01 0.01 37 6 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.05 -0.01 -0.01 38 6 0.05 -0.14 -0.07 -0.02 -0.01 0.00 -0.01 0.00 0.00 39 8 0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.13 -0.05 -0.07 0.02 -0.04 -0.06 0.14 0.03 0.01 41 6 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.07 0.04 0.00 42 6 0.01 0.02 -0.01 0.02 0.01 0.00 -0.10 -0.03 -0.01 43 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.09 -0.02 0.05 44 6 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.03 0.03 45 1 0.03 0.00 0.00 0.08 -0.02 0.05 -0.40 0.09 -0.25 46 6 0.00 0.02 -0.01 0.02 0.01 0.00 -0.07 -0.05 0.01 47 1 -0.08 -0.01 0.01 -0.09 -0.05 -0.04 0.38 0.12 0.04 48 6 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.06 -0.04 49 1 -0.10 -0.04 0.00 -0.02 0.00 -0.01 0.12 0.02 0.04 50 1 0.01 0.01 -0.02 0.07 -0.01 0.05 -0.30 0.04 -0.16 51 1 0.00 -0.07 0.06 -0.02 -0.09 0.06 0.09 0.43 -0.32 52 1 0.17 0.01 -0.07 -0.01 -0.01 -0.01 0.13 0.04 -0.01 53 1 -0.07 -0.10 0.07 0.01 0.06 0.01 -0.12 -0.23 0.12 82 83 84 A A A Frequencies -- 1138.5814 1152.6279 1165.2364 Red. masses -- 4.3631 3.0334 2.7361 Frc consts -- 3.3325 2.3744 2.1888 IR Inten -- 113.0389 111.9937 54.4641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.03 -0.04 -0.07 -0.08 0.01 -0.05 0.06 2 8 0.04 -0.04 0.00 -0.02 0.07 0.03 -0.02 0.03 -0.01 3 6 0.00 -0.10 0.03 0.17 -0.01 0.08 0.03 0.05 -0.06 4 8 0.00 0.02 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.00 5 6 0.02 0.23 -0.13 -0.02 -0.12 0.01 -0.14 -0.08 -0.07 6 8 -0.01 -0.19 0.03 0.01 0.05 0.03 0.02 0.03 0.03 7 6 -0.05 0.24 0.11 0.07 0.16 -0.07 -0.01 0.01 0.18 8 8 0.03 -0.17 -0.05 0.00 -0.05 0.03 0.01 0.00 0.00 9 6 0.04 -0.12 -0.06 -0.15 -0.08 -0.01 0.09 -0.01 -0.09 10 8 -0.02 0.05 0.03 0.07 0.02 0.04 -0.06 -0.01 0.02 11 6 0.00 0.01 0.00 0.05 0.01 -0.01 0.02 0.00 0.00 12 6 0.00 0.01 -0.01 0.05 0.01 0.00 0.02 0.00 0.00 13 6 -0.02 -0.02 -0.01 -0.08 -0.04 0.01 -0.03 -0.01 0.00 14 6 0.05 -0.01 -0.02 -0.03 0.01 -0.10 0.01 -0.05 -0.13 15 6 -0.01 0.03 0.02 0.00 -0.01 0.03 0.00 0.02 0.05 16 6 0.01 0.04 0.00 0.01 -0.01 0.04 0.00 0.02 0.06 17 1 -0.17 0.07 0.09 -0.25 -0.19 0.02 0.15 -0.13 -0.12 18 1 0.17 0.03 0.06 0.03 -0.23 -0.04 -0.19 0.05 -0.04 19 1 0.12 0.27 -0.08 -0.05 -0.23 0.08 -0.33 0.00 -0.34 20 1 -0.03 0.24 0.22 0.07 0.20 -0.38 0.00 0.01 0.39 21 1 -0.33 0.15 -0.18 -0.38 -0.17 0.02 0.09 0.28 -0.22 22 1 0.19 0.00 0.35 -0.13 -0.07 0.07 0.12 0.03 0.14 23 1 0.00 -0.02 -0.03 -0.01 -0.07 0.14 0.00 -0.04 0.06 24 1 -0.01 -0.03 0.04 -0.10 -0.01 -0.08 -0.04 0.00 -0.02 25 1 0.00 0.00 -0.04 -0.08 0.07 -0.08 -0.03 0.03 -0.05 26 1 -0.01 -0.01 0.03 0.04 -0.15 -0.12 0.02 -0.06 -0.05 27 1 -0.02 0.02 0.05 -0.09 0.08 0.06 -0.04 0.03 0.02 28 1 0.00 -0.04 -0.03 -0.10 -0.04 -0.01 -0.04 -0.02 0.00 29 1 -0.03 -0.05 -0.03 -0.08 -0.04 -0.01 -0.16 -0.07 -0.04 30 1 0.10 -0.03 -0.01 0.08 0.04 -0.05 0.16 0.03 -0.06 31 1 -0.19 -0.04 0.00 0.00 0.01 -0.09 -0.13 -0.02 -0.11 32 1 -0.05 0.07 0.01 0.03 -0.16 -0.05 0.02 -0.15 -0.04 33 1 0.01 -0.04 -0.01 -0.02 -0.01 -0.11 -0.04 0.06 -0.14 34 1 -0.05 0.08 0.01 -0.03 0.13 -0.04 -0.05 0.21 -0.05 35 8 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.07 -0.03 0.07 0.04 0.02 -0.01 0.09 0.00 -0.10 39 8 0.01 0.00 -0.04 -0.01 0.00 -0.02 0.01 0.01 0.08 40 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 41 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.02 0.00 -0.01 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 1 0.07 -0.02 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 46 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.07 -0.02 0.00 0.01 0.01 0.01 0.02 0.00 0.00 48 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.06 -0.01 0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 51 1 -0.02 -0.08 0.06 0.00 0.00 0.00 0.00 0.01 -0.01 52 1 -0.05 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 53 1 0.04 0.05 -0.05 -0.01 -0.01 0.01 -0.01 -0.01 0.02 85 86 87 A A A Frequencies -- 1187.5192 1188.0939 1197.2184 Red. masses -- 1.1304 2.9783 2.4259 Frc consts -- 0.9392 2.4770 2.0486 IR Inten -- 1.8620 92.6326 10.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.02 0.03 2 8 0.00 0.00 0.00 -0.02 -0.04 -0.03 -0.01 0.01 -0.01 3 6 0.01 0.00 0.01 -0.11 -0.05 -0.14 -0.03 0.03 -0.05 4 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.06 -0.08 -0.04 6 8 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.07 -0.02 7 6 0.00 -0.01 0.00 0.05 0.08 -0.03 0.02 0.09 0.05 8 8 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 -0.05 -0.05 9 6 0.01 0.00 0.00 -0.14 -0.04 -0.01 -0.03 -0.05 -0.04 10 8 -0.01 0.00 -0.01 0.10 0.04 0.11 0.02 0.02 0.06 11 6 0.00 0.00 0.00 -0.08 -0.03 0.00 0.01 0.01 0.00 12 6 0.01 0.00 0.00 -0.09 -0.03 -0.01 0.01 0.01 0.00 13 6 -0.01 0.00 0.00 0.19 0.07 0.02 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.03 0.00 -0.08 0.12 0.02 0.19 15 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.04 -0.01 -0.08 16 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.06 -0.01 -0.10 17 1 -0.01 -0.01 0.00 0.23 0.26 0.01 0.07 -0.10 -0.07 18 1 0.00 -0.02 0.00 0.02 0.25 0.05 -0.06 0.09 -0.01 19 1 0.01 0.00 0.01 -0.10 -0.01 -0.10 -0.10 -0.39 0.20 20 1 0.00 -0.01 0.01 0.04 0.07 -0.21 0.05 0.18 0.14 21 1 0.01 0.01 0.00 -0.15 -0.10 0.03 -0.19 0.03 -0.08 22 1 0.00 0.00 0.00 -0.02 0.01 0.04 0.08 0.02 0.12 23 1 0.00 -0.01 0.01 0.01 0.17 -0.25 0.00 -0.02 0.01 24 1 -0.01 0.00 0.00 0.19 0.07 0.06 -0.01 -0.01 0.01 25 1 -0.01 0.01 -0.01 0.13 -0.13 0.18 0.00 0.01 -0.03 26 1 0.00 -0.02 -0.01 -0.07 0.27 0.20 0.00 -0.02 0.00 27 1 -0.01 0.01 0.01 0.20 -0.18 -0.11 -0.01 0.02 0.02 28 1 -0.01 -0.01 0.00 0.21 0.09 0.01 -0.01 -0.01 -0.01 29 1 0.00 0.00 0.00 -0.06 -0.04 -0.01 0.17 0.10 0.04 30 1 0.00 0.00 0.00 0.08 0.03 -0.04 -0.31 -0.07 0.13 31 1 0.00 0.00 0.00 -0.01 0.01 -0.07 0.02 -0.02 0.21 32 1 0.00 0.00 0.00 0.00 -0.11 -0.04 0.06 0.29 0.11 33 1 0.00 0.00 0.00 -0.01 -0.04 -0.09 0.00 0.17 0.25 34 1 0.00 -0.01 0.00 -0.03 0.11 -0.02 0.13 -0.32 0.02 35 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 36 6 0.00 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 0.04 0.02 -0.05 0.03 0.00 -0.04 39 8 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 0.03 40 1 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 1 -0.10 0.04 -0.08 -0.04 0.01 -0.03 0.00 0.00 0.00 46 6 -0.04 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.18 0.10 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 48 6 -0.01 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 49 1 0.40 0.21 -0.01 0.09 0.05 0.00 0.01 0.01 0.00 50 1 -0.40 0.17 -0.31 -0.05 0.02 -0.04 0.00 0.00 0.00 51 1 -0.09 -0.52 0.39 -0.01 -0.08 0.06 0.00 0.00 0.00 52 1 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 88 89 90 A A A Frequencies -- 1214.3890 1217.3256 1239.5497 Red. masses -- 1.2686 2.2237 2.8517 Frc consts -- 1.1023 1.9415 2.5816 IR Inten -- 93.1418 111.7811 218.1890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.07 0.02 -0.05 0.01 0.00 0.01 2 8 0.01 -0.01 0.01 0.02 -0.02 0.03 0.00 0.00 0.00 3 6 0.04 -0.04 0.02 0.15 -0.12 0.07 -0.01 0.01 -0.01 4 8 -0.02 0.02 0.00 -0.06 0.05 0.00 0.00 -0.01 0.01 5 6 -0.01 -0.01 0.00 -0.03 -0.04 -0.02 0.03 0.04 0.01 6 8 0.00 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.04 -0.01 7 6 0.00 -0.01 0.01 -0.01 -0.02 0.03 0.01 -0.02 -0.04 8 8 0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.06 9 6 0.02 0.00 0.00 0.05 0.01 -0.01 -0.02 0.02 0.02 10 8 -0.02 0.00 -0.01 -0.06 -0.01 -0.04 0.02 -0.01 0.00 11 6 -0.01 -0.01 0.00 -0.04 -0.03 -0.02 0.01 -0.01 0.01 12 6 -0.02 -0.01 -0.01 -0.04 -0.03 -0.01 0.01 -0.02 0.03 13 6 0.03 0.01 0.01 0.08 0.05 0.03 -0.02 0.05 -0.07 14 6 0.03 0.00 0.00 0.05 0.00 0.01 0.30 0.09 -0.12 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.03 0.03 16 6 -0.01 0.00 0.00 -0.03 0.00 -0.01 -0.12 -0.04 0.05 17 1 -0.01 0.15 0.07 -0.06 0.44 0.22 -0.01 -0.15 -0.07 18 1 0.01 -0.11 0.00 0.03 -0.34 -0.01 0.02 0.13 0.02 19 1 -0.04 -0.07 0.01 -0.12 -0.20 0.04 -0.01 0.03 -0.02 20 1 0.00 0.00 0.03 0.00 0.00 0.10 -0.01 -0.14 -0.08 21 1 0.03 0.02 -0.01 0.09 0.07 -0.04 0.10 -0.02 0.05 22 1 0.00 0.00 0.00 0.02 0.00 0.02 -0.12 -0.05 -0.04 23 1 0.00 0.04 -0.04 0.01 0.12 -0.10 -0.01 -0.02 0.08 24 1 0.03 0.02 -0.01 0.09 0.08 -0.04 0.00 -0.02 0.03 25 1 0.02 -0.02 0.04 0.04 -0.06 0.14 0.00 -0.01 0.07 26 1 -0.01 0.04 0.03 -0.03 0.12 0.07 0.04 0.03 -0.08 27 1 0.04 -0.04 -0.03 0.11 -0.11 -0.09 -0.04 0.01 -0.08 28 1 0.04 0.01 0.00 0.11 0.04 0.01 -0.06 0.09 0.08 29 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.32 0.03 0.03 30 1 -0.02 0.00 0.01 -0.06 -0.01 0.02 -0.20 0.09 0.03 31 1 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.13 -0.04 -0.06 32 1 0.02 0.01 0.01 0.04 0.03 0.02 0.32 -0.11 0.07 33 1 -0.01 0.05 0.01 -0.02 0.09 0.03 -0.16 0.48 -0.05 34 1 0.02 -0.01 -0.01 0.04 -0.03 -0.02 0.24 0.05 -0.22 35 8 0.00 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 36 6 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 0.01 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 0.02 0.02 0.00 0.06 0.06 0.01 -0.02 -0.03 0.02 39 8 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 40 1 0.09 0.02 0.03 -0.08 -0.01 0.00 0.09 0.02 0.01 41 6 -0.07 -0.01 -0.02 0.04 0.01 0.01 -0.01 -0.01 0.00 42 6 0.03 -0.01 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 43 6 0.04 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 44 6 -0.03 -0.03 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 45 1 0.39 -0.16 0.30 -0.22 0.09 -0.17 -0.05 0.02 -0.04 46 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 47 1 0.48 0.26 -0.02 -0.28 -0.14 0.02 0.01 0.01 0.00 48 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 49 1 -0.38 -0.22 0.02 0.21 0.12 -0.01 0.05 0.02 0.00 50 1 -0.25 0.12 -0.20 0.15 -0.07 0.12 0.04 -0.01 0.03 51 1 -0.01 0.04 -0.03 0.01 -0.02 0.02 0.00 0.02 -0.01 52 1 0.03 0.02 0.02 0.00 -0.01 -0.01 0.04 0.03 0.02 53 1 0.02 0.07 -0.02 -0.01 -0.04 0.02 -0.03 0.00 0.05 91 92 93 A A A Frequencies -- 1242.9563 1244.2288 1261.7858 Red. masses -- 2.3362 2.9003 1.7524 Frc consts -- 2.1265 2.6454 1.6438 IR Inten -- 30.3955 103.1560 98.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 -0.03 0.05 2 8 0.00 0.00 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.06 3 6 0.00 0.00 0.00 -0.06 0.04 0.02 0.15 0.04 0.05 4 8 0.00 0.00 0.00 0.03 0.02 -0.03 -0.04 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 6 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.02 8 8 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.01 -0.02 11 6 0.00 0.00 0.00 -0.01 0.06 -0.05 -0.02 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.02 0.09 -0.11 -0.04 -0.01 -0.03 13 6 0.00 0.01 -0.01 0.04 -0.21 0.27 0.08 0.04 0.09 14 6 0.02 0.01 -0.01 0.08 0.02 -0.03 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 0.00 17 1 0.00 -0.03 -0.02 0.02 0.19 0.10 -0.13 -0.58 -0.23 18 1 0.00 0.04 0.01 0.00 -0.09 -0.02 0.04 0.61 0.11 19 1 0.01 0.00 0.00 0.01 0.03 -0.01 0.05 -0.03 0.07 20 1 0.00 -0.01 -0.01 -0.01 -0.06 -0.07 0.00 0.03 0.12 21 1 0.01 0.00 0.00 -0.05 -0.04 0.03 0.10 0.07 -0.03 22 1 0.00 0.00 0.00 0.01 0.01 -0.03 -0.09 -0.07 0.01 23 1 0.00 0.00 0.01 0.03 0.02 -0.27 0.01 0.10 -0.07 24 1 0.00 0.00 0.00 -0.06 0.07 -0.11 0.06 0.09 -0.08 25 1 0.00 0.00 0.01 -0.01 0.05 -0.33 0.01 -0.02 0.05 26 1 0.00 0.01 -0.01 -0.13 -0.19 0.26 -0.03 0.05 0.04 27 1 0.00 0.00 -0.01 0.12 0.00 0.33 0.12 -0.10 -0.03 28 1 0.00 0.01 0.01 0.18 -0.35 -0.32 0.15 -0.03 -0.05 29 1 -0.02 0.00 0.00 -0.09 0.00 0.00 0.01 0.01 0.00 30 1 -0.02 0.01 0.00 -0.05 0.02 0.01 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 -0.04 -0.01 -0.02 0.02 0.00 0.00 32 1 0.03 -0.01 0.00 0.08 -0.03 0.02 -0.01 0.00 0.00 33 1 -0.01 0.03 0.00 -0.04 0.13 -0.01 0.01 -0.03 0.01 34 1 0.03 0.00 -0.02 0.06 0.02 -0.06 -0.01 -0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 6 -0.04 0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.05 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.04 0.04 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 40 1 -0.48 -0.11 -0.13 -0.01 0.00 0.00 0.03 0.00 -0.01 41 6 0.26 0.08 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.08 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.08 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.14 -0.05 0.09 -0.02 0.01 -0.01 0.00 0.00 0.00 46 6 -0.06 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.26 -0.18 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.01 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.41 -0.14 -0.05 0.01 0.00 0.00 0.01 0.00 0.00 50 1 -0.40 0.08 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.02 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.17 -0.12 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 53 1 -0.05 -0.08 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1287.2461 1297.1764 1311.9369 Red. masses -- 2.3734 2.3783 1.5964 Frc consts -- 2.3171 2.3578 1.6189 IR Inten -- 276.7836 66.6229 15.1705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 2 8 0.02 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 3 6 0.05 0.10 -0.10 -0.01 -0.02 0.03 0.03 0.06 -0.02 4 8 0.01 -0.04 0.00 0.00 0.02 0.00 -0.02 0.01 0.01 5 6 0.02 0.01 0.02 0.01 -0.01 0.03 -0.01 0.03 -0.02 6 8 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.00 0.02 7 6 -0.01 0.05 -0.04 -0.03 0.02 0.00 0.01 0.05 -0.05 8 8 0.01 -0.03 0.00 0.01 -0.05 0.00 0.01 -0.02 0.00 9 6 -0.03 -0.03 0.03 0.03 -0.01 0.00 -0.04 -0.02 0.05 10 8 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.03 -0.03 11 6 0.03 -0.06 -0.05 -0.01 0.02 0.02 -0.03 0.04 0.03 12 6 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 13 6 -0.09 0.16 0.14 0.03 -0.06 -0.05 0.07 -0.10 -0.08 14 6 -0.03 0.09 0.01 -0.08 0.28 0.02 -0.01 -0.02 -0.01 15 6 0.01 -0.03 0.00 0.02 -0.10 -0.01 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 17 1 0.14 0.26 0.07 -0.03 -0.05 -0.01 -0.01 0.08 0.04 18 1 -0.20 -0.44 -0.11 0.04 0.08 0.02 -0.12 -0.20 -0.06 19 1 -0.02 0.08 -0.08 -0.36 -0.05 -0.30 0.02 -0.17 0.19 20 1 0.01 0.08 0.22 -0.05 -0.11 0.20 0.05 0.20 0.34 21 1 0.25 0.14 -0.04 -0.04 0.02 -0.01 0.51 0.24 -0.04 22 1 -0.11 -0.08 0.02 0.12 0.05 0.00 -0.36 -0.22 0.00 23 1 0.02 0.17 0.11 -0.01 -0.07 -0.05 -0.02 -0.12 -0.09 24 1 -0.03 0.13 -0.25 0.01 -0.04 0.09 0.02 -0.06 0.14 25 1 -0.16 0.07 0.09 0.06 -0.03 -0.04 0.13 -0.06 -0.07 26 1 0.04 -0.12 -0.19 -0.02 0.04 0.08 -0.03 0.10 0.16 27 1 0.12 -0.09 -0.18 -0.04 0.03 0.07 -0.08 0.05 0.14 28 1 0.10 -0.16 -0.11 -0.04 0.06 0.04 -0.06 0.13 0.07 29 1 -0.03 0.07 0.05 -0.07 0.21 0.16 -0.01 -0.01 -0.01 30 1 -0.04 0.07 -0.03 -0.09 0.22 -0.12 0.01 0.00 0.00 31 1 0.10 0.02 -0.02 0.32 0.06 -0.06 -0.02 -0.01 -0.01 32 1 0.05 -0.06 -0.02 0.16 -0.23 -0.08 -0.02 0.00 0.00 33 1 0.01 -0.08 0.00 0.04 -0.26 -0.01 0.00 0.00 -0.02 34 1 0.05 -0.08 0.01 0.19 -0.25 0.02 -0.02 0.02 0.00 35 8 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 36 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 6 -0.08 -0.07 -0.01 0.06 0.00 0.00 -0.04 -0.04 -0.01 39 8 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 40 1 -0.02 0.00 0.01 0.03 0.02 0.00 -0.02 -0.01 0.01 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 -0.05 -0.03 -0.01 0.02 0.01 0.00 53 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1322.4881 1330.0271 1335.5402 Red. masses -- 1.6666 1.8979 1.8483 Frc consts -- 1.7173 1.9781 1.9424 IR Inten -- 27.0565 17.2705 5.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.13 0.09 -0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 5 6 -0.05 0.04 -0.14 0.02 0.00 0.04 0.00 -0.05 0.02 6 8 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.02 7 6 0.04 -0.05 0.07 -0.02 0.02 -0.04 0.01 -0.02 0.06 8 8 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 9 6 0.01 0.03 -0.03 -0.01 -0.01 0.02 0.02 0.00 -0.05 10 8 0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 0.04 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 6 -0.02 0.02 0.01 -0.01 0.00 0.00 0.08 -0.05 -0.05 14 6 -0.04 0.08 -0.03 0.01 -0.04 0.01 0.02 0.03 0.02 15 6 0.01 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 17 1 0.01 0.03 0.01 0.01 0.03 0.01 -0.06 -0.04 0.02 18 1 0.04 0.04 0.01 0.03 0.02 0.01 -0.27 -0.35 -0.13 19 1 0.38 -0.35 0.64 -0.18 0.03 -0.18 0.34 0.46 -0.11 20 1 0.00 -0.25 -0.12 0.01 0.14 0.12 -0.03 -0.14 -0.33 21 1 0.01 -0.02 -0.01 0.05 0.03 0.01 -0.26 -0.09 -0.02 22 1 -0.12 -0.06 0.05 -0.01 -0.01 -0.02 0.18 0.10 0.02 23 1 0.00 0.02 0.02 0.00 0.00 0.01 -0.01 -0.06 -0.07 24 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.05 0.00 0.08 25 1 -0.02 0.01 0.01 -0.01 0.01 0.01 0.11 -0.06 -0.04 26 1 0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.11 0.12 27 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 -0.04 0.01 0.11 28 1 0.01 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.13 0.06 29 1 -0.02 0.04 0.04 0.01 -0.03 -0.03 0.01 0.03 0.02 30 1 0.01 0.08 -0.05 0.01 -0.04 0.03 -0.02 0.00 0.00 31 1 0.08 0.02 -0.05 -0.04 -0.01 0.02 0.03 0.00 0.02 32 1 0.04 -0.12 -0.05 -0.03 0.05 0.02 0.04 0.01 0.01 33 1 0.00 -0.11 -0.06 -0.01 0.03 0.00 0.00 0.00 0.03 34 1 0.08 -0.06 0.00 -0.01 0.02 -0.01 0.02 -0.04 0.00 35 8 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 36 6 0.00 0.03 -0.03 -0.03 0.10 -0.09 -0.01 0.01 -0.02 37 6 0.00 -0.03 0.02 -0.01 -0.09 0.07 0.00 -0.01 0.01 38 6 -0.05 0.02 -0.02 0.03 0.00 0.00 -0.10 -0.03 0.01 39 8 0.02 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.02 40 1 0.19 0.13 -0.01 0.49 0.34 -0.05 0.05 0.05 0.00 41 6 0.00 -0.03 0.02 0.02 -0.11 0.09 0.01 -0.03 0.02 42 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 -0.01 43 6 0.00 0.01 0.00 0.04 0.04 -0.01 0.01 0.01 0.00 44 6 0.01 0.01 0.00 0.05 0.05 -0.02 0.01 0.01 0.00 45 1 -0.04 0.02 -0.04 -0.18 0.09 -0.15 -0.04 0.02 -0.03 46 6 -0.01 0.01 -0.01 -0.06 0.02 -0.05 -0.02 0.01 -0.01 47 1 0.03 0.02 -0.01 0.11 0.08 -0.02 0.03 0.02 0.00 48 6 0.00 -0.01 0.01 0.00 -0.04 0.03 0.00 -0.01 0.01 49 1 -0.07 -0.03 0.00 -0.28 -0.12 -0.02 -0.07 -0.03 0.00 50 1 0.04 -0.02 0.03 0.15 -0.07 0.12 0.04 -0.02 0.03 51 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 52 1 -0.16 -0.08 0.02 -0.41 -0.24 0.03 -0.06 -0.02 0.01 53 1 0.00 -0.02 0.01 0.04 -0.02 -0.03 0.01 0.00 -0.01 100 101 102 A A A Frequencies -- 1350.0227 1357.8394 1372.5765 Red. masses -- 2.8405 1.3605 1.3391 Frc consts -- 3.0502 1.4780 1.4864 IR Inten -- 29.0245 11.8943 24.1746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.03 0.03 -0.03 -0.01 -0.01 0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.02 0.06 0.00 0.00 0.00 0.00 6 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.01 0.00 0.00 -0.05 -0.11 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 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 0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 -0.01 -0.02 -0.04 0.00 0.01 0.00 15 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 17 1 0.00 0.02 0.01 -0.02 -0.04 0.00 0.01 -0.02 -0.02 18 1 -0.02 -0.03 -0.01 -0.10 -0.13 -0.05 0.02 0.02 0.01 19 1 0.01 0.09 -0.07 -0.12 -0.33 0.22 0.01 0.01 0.00 20 1 0.00 0.01 -0.04 0.05 0.09 0.47 0.00 0.01 0.00 21 1 0.01 0.02 -0.01 -0.41 -0.24 0.10 0.02 0.01 0.00 22 1 -0.05 -0.03 0.00 0.46 0.25 -0.05 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 26 1 0.00 0.01 0.01 0.00 0.03 0.02 0.00 -0.01 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.01 0.03 0.01 0.00 -0.01 0.00 29 1 0.01 -0.01 -0.01 -0.04 -0.02 -0.02 0.00 0.01 0.00 30 1 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 0.01 0.00 31 1 -0.01 0.00 0.01 -0.04 -0.01 -0.04 0.00 0.00 0.00 32 1 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.01 -0.01 0.03 -0.05 0.00 0.01 0.00 34 1 0.02 0.00 -0.01 -0.01 0.05 -0.02 -0.01 0.00 0.00 35 8 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.04 0.05 -0.03 0.00 0.00 0.00 -0.03 -0.03 0.01 37 6 -0.04 -0.08 0.04 0.00 0.00 0.00 0.03 0.05 -0.02 38 6 0.00 0.00 0.00 -0.02 -0.04 -0.02 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 1 0.65 0.33 0.02 0.02 0.01 0.00 -0.32 -0.16 -0.01 41 6 -0.01 0.13 -0.11 0.00 0.00 0.00 0.01 -0.05 0.05 42 6 0.11 -0.04 0.08 0.01 0.00 0.00 0.07 -0.02 0.04 43 6 -0.16 -0.08 0.00 -0.01 0.00 0.00 -0.07 -0.02 -0.01 44 6 -0.13 -0.08 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 45 1 -0.06 0.03 -0.05 -0.01 0.01 -0.01 -0.40 0.18 -0.32 46 6 0.12 -0.04 0.08 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.14 0.08 -0.01 0.02 0.01 0.00 0.45 0.24 -0.02 48 6 0.02 0.13 -0.09 0.00 0.01 -0.01 0.01 0.07 -0.05 49 1 0.19 0.09 0.01 0.00 0.00 0.00 -0.29 -0.14 -0.01 50 1 -0.06 0.03 -0.05 0.00 0.00 0.00 0.20 -0.08 0.15 51 1 -0.03 -0.21 0.16 0.00 -0.01 0.01 -0.04 -0.24 0.18 52 1 -0.27 -0.17 0.03 0.00 0.00 0.00 0.11 0.08 -0.02 53 1 -0.05 -0.12 0.04 0.00 -0.01 0.01 0.02 0.02 0.00 103 104 105 A A A Frequencies -- 1384.0077 1397.2132 1408.1798 Red. masses -- 1.4851 1.5978 1.3975 Frc consts -- 1.6760 1.8378 1.6327 IR Inten -- 19.5518 5.6544 52.1193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.12 -0.12 -0.02 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.05 0.04 0.05 0.11 -0.02 0.00 0.02 -0.01 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.07 0.01 0.00 0.00 0.00 0.02 0.03 -0.01 6 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 -0.04 -0.06 0.00 0.00 -0.01 -0.01 -0.04 0.03 8 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 -0.01 -0.01 13 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 14 6 0.02 0.04 0.00 0.00 0.00 0.00 0.05 -0.03 -0.02 15 6 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.14 -0.01 0.03 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 17 1 0.00 0.05 0.01 0.35 0.59 0.05 0.02 0.02 0.00 18 1 0.10 0.14 0.05 0.30 0.44 0.20 0.00 0.00 0.00 19 1 0.46 0.49 0.06 0.03 0.01 0.02 -0.09 -0.11 0.00 20 1 0.14 0.52 0.38 -0.02 -0.10 0.03 0.05 0.28 -0.13 21 1 -0.08 -0.05 0.03 -0.12 -0.03 0.00 0.02 0.03 -0.02 22 1 0.00 0.01 -0.04 0.02 0.00 0.00 0.05 0.04 -0.05 23 1 0.00 0.00 0.01 -0.01 -0.05 0.03 -0.01 0.00 0.02 24 1 -0.01 -0.01 0.00 -0.04 -0.05 0.02 0.01 -0.01 0.01 25 1 -0.02 0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.02 26 1 0.00 -0.02 -0.02 0.01 0.08 0.15 0.00 0.02 0.04 27 1 0.01 0.00 -0.02 -0.14 0.07 0.11 -0.03 0.01 0.03 28 1 0.00 -0.03 -0.01 -0.13 0.11 0.06 -0.02 0.03 0.01 29 1 0.04 0.01 0.03 -0.03 0.01 0.00 0.52 -0.07 0.10 30 1 0.01 0.04 -0.04 -0.02 0.00 0.02 0.43 -0.02 -0.29 31 1 0.04 0.02 -0.03 -0.02 -0.02 0.01 0.37 0.23 -0.09 32 1 0.06 -0.02 0.00 -0.02 0.01 0.01 0.12 -0.11 -0.06 33 1 0.00 -0.04 0.01 0.00 0.02 0.00 -0.02 -0.15 0.00 34 1 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.14 -0.11 0.01 35 8 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.02 0.09 -0.07 -0.01 -0.04 0.04 0.01 -0.03 0.03 39 8 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 40 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 41 6 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 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 53 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 106 107 108 A A A Frequencies -- 1414.6057 1419.8580 1420.5110 Red. masses -- 1.4288 1.3504 1.3319 Frc consts -- 1.6846 1.6040 1.5834 IR Inten -- 56.1253 25.2896 86.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 2 8 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.02 0.00 -0.02 -0.03 0.00 0.01 0.02 -0.01 4 8 -0.01 0.00 0.01 0.01 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 -0.01 0.00 -0.01 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.05 0.14 0.02 -0.05 0.04 -0.01 0.01 -0.01 12 6 -0.02 0.04 0.07 0.05 -0.08 -0.09 -0.02 0.03 0.03 13 6 0.02 -0.02 -0.08 -0.02 0.04 0.03 0.01 -0.02 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 0.00 15 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.05 0.03 -0.01 16 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.05 0.12 0.01 17 1 0.03 0.10 0.03 -0.06 -0.11 -0.01 0.03 0.04 0.00 18 1 0.02 0.07 0.02 -0.04 -0.05 -0.03 0.01 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.01 0.02 0.10 -0.02 0.03 0.16 -0.05 21 1 -0.03 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 22 1 -0.03 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 23 1 0.19 0.20 -0.47 0.11 0.26 -0.18 -0.04 -0.09 0.05 24 1 -0.14 0.32 -0.31 -0.05 0.12 -0.15 0.02 -0.03 0.05 25 1 -0.18 0.02 -0.50 -0.24 0.09 -0.21 0.08 -0.03 0.06 26 1 0.01 -0.06 -0.21 0.03 0.29 0.34 -0.01 -0.10 -0.13 27 1 0.08 -0.02 -0.21 -0.31 0.12 0.31 0.11 -0.04 -0.12 28 1 0.08 -0.18 -0.05 -0.16 0.33 0.14 0.06 -0.12 -0.05 29 1 0.04 0.00 0.01 -0.11 -0.04 -0.05 -0.23 -0.10 -0.13 30 1 0.04 0.00 -0.03 -0.09 -0.03 0.09 -0.19 -0.10 0.20 31 1 0.03 0.02 0.00 -0.07 -0.03 0.00 -0.15 -0.07 0.01 32 1 0.00 0.00 0.00 0.05 -0.13 -0.09 0.16 -0.39 -0.25 33 1 0.00 0.00 0.00 0.00 -0.13 0.00 -0.01 -0.38 0.00 34 1 0.00 0.00 0.00 0.09 -0.13 0.06 0.25 -0.39 0.18 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 -0.02 0.03 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.02 109 110 111 A A A Frequencies -- 1430.5744 1435.7191 1444.6109 Red. masses -- 1.3360 1.5212 4.0605 Frc consts -- 1.6109 1.8475 4.9927 IR Inten -- 3.8020 5.3089 112.9217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.02 0.02 0.00 0.01 -0.05 -0.05 0.05 -0.09 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.01 -0.03 0.02 0.02 -0.01 -0.16 -0.08 -0.07 6 8 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.01 7 6 0.01 -0.07 0.07 -0.06 -0.09 0.05 0.04 0.03 -0.05 8 8 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 0.01 9 6 -0.08 -0.04 0.03 0.06 0.08 -0.06 -0.01 -0.02 0.02 10 8 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 14 6 -0.02 0.05 -0.01 -0.02 0.04 0.00 0.00 0.00 -0.01 15 6 0.04 -0.01 0.00 0.03 -0.01 0.01 -0.01 -0.01 0.00 16 6 0.02 -0.04 0.00 0.02 -0.04 0.00 0.00 -0.01 0.01 17 1 0.01 0.02 0.00 0.02 -0.01 -0.02 0.08 -0.11 -0.10 18 1 0.02 0.03 0.01 -0.04 -0.07 -0.02 -0.08 -0.24 -0.04 19 1 0.01 -0.07 0.05 -0.10 -0.10 -0.01 0.49 0.31 0.24 20 1 0.13 0.47 -0.31 0.08 0.57 -0.09 -0.02 -0.24 0.35 21 1 0.25 0.28 -0.12 -0.28 -0.25 0.08 0.04 0.04 -0.01 22 1 0.45 0.28 -0.28 -0.50 -0.26 0.16 0.12 0.06 -0.03 23 1 0.01 0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.04 0.04 24 1 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.01 0.02 25 1 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 26 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 27 1 0.01 0.00 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.02 28 1 0.01 -0.02 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 29 1 -0.10 -0.05 -0.05 -0.05 -0.05 -0.04 0.04 0.08 0.06 30 1 -0.16 0.06 0.08 -0.13 0.07 0.05 0.06 0.05 -0.07 31 1 -0.09 -0.04 -0.09 -0.06 -0.03 -0.11 0.00 -0.01 0.03 32 1 -0.03 0.10 0.07 -0.03 0.10 0.07 -0.05 0.03 0.02 33 1 0.01 0.08 -0.01 0.01 0.09 0.01 -0.01 0.01 -0.07 34 1 -0.06 0.11 -0.06 -0.07 0.11 -0.05 0.03 0.02 -0.03 35 8 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.08 0.07 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 6 0.00 -0.02 0.03 0.03 -0.03 0.06 0.23 -0.05 0.32 39 8 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.03 -0.17 40 1 0.03 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 41 6 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 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 52 1 0.02 0.00 0.01 0.03 0.01 0.00 0.00 -0.02 -0.01 53 1 0.00 0.02 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 112 113 114 A A A Frequencies -- 1468.4826 1472.6472 1472.8475 Red. masses -- 1.3032 1.0444 1.0661 Frc consts -- 1.6558 1.3345 1.3626 IR Inten -- 38.1279 0.0467 3.1824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.03 0.02 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 15 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 16 6 -0.02 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 -0.04 17 1 0.00 0.01 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 20 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.07 0.03 21 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 22 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 0.01 0.02 23 1 0.00 0.00 0.00 0.06 -0.13 -0.26 0.01 -0.02 -0.04 24 1 0.00 0.00 0.00 -0.41 -0.22 -0.03 -0.06 -0.04 0.00 25 1 0.00 0.00 0.00 -0.15 0.12 0.26 -0.02 0.02 0.04 26 1 0.00 0.01 -0.01 0.06 0.06 -0.36 0.01 0.01 -0.06 27 1 -0.01 0.00 0.00 0.03 -0.05 0.37 0.00 -0.01 0.06 28 1 0.01 0.00 0.00 0.48 0.23 0.07 0.07 0.04 0.01 29 1 -0.06 -0.11 -0.09 -0.03 0.02 0.00 0.24 -0.11 0.00 30 1 0.00 -0.15 0.09 0.03 -0.05 0.01 -0.19 0.35 -0.07 31 1 0.10 0.05 0.02 0.02 0.00 0.07 -0.17 -0.03 -0.42 32 1 0.26 0.24 0.19 -0.04 0.02 0.01 0.24 -0.15 -0.08 33 1 0.00 -0.22 0.00 -0.01 -0.01 -0.07 0.09 0.07 0.47 34 1 0.17 0.23 -0.28 0.05 -0.01 -0.02 -0.37 0.02 0.18 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.10 0.04 0.01 0.00 0.00 0.00 0.03 0.01 0.00 37 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.21 -0.11 -0.02 0.01 0.00 0.00 -0.04 -0.02 -0.01 41 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 42 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 43 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 44 6 0.04 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 45 1 0.10 -0.07 0.09 0.00 0.00 0.00 0.03 -0.02 0.03 46 6 -0.04 0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 47 1 0.06 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 48 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 49 1 -0.05 -0.06 0.03 0.00 0.00 0.00 -0.02 -0.02 0.01 50 1 0.15 -0.07 0.12 -0.01 0.00 -0.01 0.05 -0.02 0.04 51 1 -0.01 -0.13 0.10 0.00 0.01 0.00 0.00 -0.04 0.03 52 1 -0.33 -0.13 -0.08 0.01 0.01 0.00 -0.08 -0.03 -0.01 53 1 -0.15 -0.42 0.22 0.01 0.01 -0.01 -0.03 -0.09 0.05 115 116 117 A A A Frequencies -- 1476.2184 1481.0555 1486.8120 Red. masses -- 1.0566 1.2017 1.0871 Frc consts -- 1.3566 1.5531 1.4160 IR Inten -- 2.1907 5.7041 11.6615 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 0.00 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 0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.06 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.03 0.00 0.03 0.00 0.00 -0.01 -0.01 0.01 0.01 18 1 -0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.11 0.05 0.01 0.06 -0.02 21 1 -0.02 0.03 -0.01 0.06 -0.05 0.02 0.47 -0.46 0.19 22 1 0.00 -0.01 -0.04 0.03 0.02 0.09 0.20 0.20 0.64 23 1 -0.05 -0.26 -0.02 0.00 -0.01 0.00 0.01 0.02 -0.02 24 1 -0.04 0.12 -0.12 -0.01 0.00 -0.01 -0.03 -0.04 0.02 25 1 0.24 -0.12 0.01 0.01 0.00 0.00 -0.04 0.03 0.03 26 1 0.15 0.55 -0.17 0.01 0.02 -0.01 0.01 0.04 0.00 27 1 -0.48 0.25 -0.21 -0.01 0.01 0.00 -0.04 0.02 -0.04 28 1 0.19 -0.28 -0.13 0.01 0.00 0.00 0.00 -0.05 -0.02 29 1 0.00 0.01 0.01 -0.01 -0.35 -0.23 0.00 0.01 0.01 30 1 0.00 0.01 -0.01 -0.09 -0.21 0.20 0.00 0.01 0.00 31 1 -0.01 0.00 0.00 0.20 0.14 -0.20 -0.01 -0.01 0.01 32 1 -0.01 -0.01 -0.01 0.41 0.14 0.15 -0.07 -0.01 -0.02 33 1 0.00 0.01 0.00 0.04 -0.26 0.21 -0.01 0.04 -0.05 34 1 0.00 -0.01 0.01 0.05 0.22 -0.20 0.00 -0.03 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.08 0.04 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.04 0.01 0.01 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.07 0.06 -0.07 0.01 -0.01 0.01 46 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.01 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.06 0.06 -0.02 -0.01 -0.01 0.00 50 1 0.00 0.00 0.00 -0.13 0.07 -0.11 0.01 -0.01 0.01 51 1 0.00 0.00 0.00 0.01 0.14 -0.11 0.00 -0.02 0.01 52 1 0.00 0.00 0.00 0.13 0.05 0.03 -0.01 -0.01 0.00 53 1 0.00 0.00 0.00 0.08 0.19 -0.10 -0.01 -0.02 0.01 118 119 120 A A A Frequencies -- 1493.4903 1495.1567 1495.6582 Red. masses -- 1.2036 1.0969 1.0595 Frc consts -- 1.5817 1.4447 1.3964 IR Inten -- 10.2071 2.5818 12.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 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 -0.03 -0.03 -0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.01 0.01 13 6 0.00 0.00 0.00 0.04 -0.05 -0.01 -0.03 -0.03 -0.01 14 6 -0.01 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.00 0.10 0.00 -0.11 18 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.13 -0.07 0.06 19 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.01 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.01 21 1 0.01 -0.01 0.01 -0.06 0.04 -0.02 0.02 -0.02 0.01 22 1 0.00 0.00 0.02 -0.03 -0.03 -0.06 0.00 0.00 0.03 23 1 0.01 0.04 0.00 0.07 0.45 0.01 -0.06 0.29 0.34 24 1 0.00 -0.03 0.03 0.00 -0.37 0.32 0.48 0.14 0.14 25 1 -0.04 0.02 0.01 -0.48 0.27 0.12 0.01 -0.05 -0.31 26 1 0.00 0.02 0.00 0.03 0.20 0.00 0.06 0.09 -0.33 27 1 -0.02 0.01 -0.03 -0.17 0.11 -0.23 -0.04 0.01 0.27 28 1 -0.01 -0.02 -0.01 -0.02 -0.24 -0.10 0.40 0.13 0.03 29 1 0.15 0.31 0.23 -0.02 -0.02 -0.01 -0.01 0.02 0.01 30 1 -0.05 0.43 -0.22 0.01 -0.04 0.02 0.01 -0.01 0.00 31 1 -0.36 -0.19 -0.04 0.03 0.01 0.02 0.00 0.00 0.02 32 1 0.15 0.18 0.13 0.01 -0.02 -0.01 0.01 -0.01 0.00 33 1 -0.03 -0.28 -0.13 0.01 0.02 0.03 0.00 0.01 0.02 34 1 0.28 0.11 -0.23 -0.03 0.00 0.02 -0.02 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 0.02 0.02 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 -0.01 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 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 41 6 -0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.07 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 50 1 -0.09 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.15 -0.11 0.00 -0.01 0.00 0.00 0.01 -0.01 52 1 -0.07 -0.02 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 -0.07 0.03 0.00 0.01 0.00 0.00 -0.01 0.01 121 122 123 A A A Frequencies -- 1499.3096 1501.5235 1518.3491 Red. masses -- 1.1623 1.3566 1.0929 Frc consts -- 1.5394 1.8021 1.4844 IR Inten -- 4.6088 13.6975 1.1326 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 0.06 -0.04 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 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 -0.01 -0.01 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 -0.02 0.00 -0.01 14 6 0.00 0.00 -0.04 -0.02 -0.03 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.39 0.19 0.52 18 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.48 0.43 -0.25 19 1 0.00 -0.02 0.02 -0.01 -0.02 0.01 0.01 0.00 0.01 20 1 0.03 0.10 -0.02 0.01 0.04 -0.02 0.00 0.00 0.01 21 1 0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 0.00 0.00 22 1 0.01 0.02 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 23 1 0.00 -0.03 -0.02 0.00 0.00 0.01 -0.02 0.07 0.11 24 1 -0.03 0.00 -0.02 0.01 0.01 0.00 0.12 0.02 0.05 25 1 0.02 -0.01 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.06 26 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 -0.02 -0.06 27 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 0.06 28 1 -0.02 0.00 0.00 0.01 0.00 0.00 0.05 0.04 0.01 29 1 -0.23 0.28 0.12 -0.09 0.27 0.14 0.00 0.00 0.00 30 1 0.24 -0.20 -0.05 0.12 0.03 -0.10 0.00 0.00 0.00 31 1 0.05 -0.05 0.47 -0.11 -0.10 0.26 0.00 0.00 0.00 32 1 0.25 -0.12 -0.04 0.36 0.05 0.08 0.00 0.00 0.00 33 1 0.07 0.05 0.40 0.04 -0.23 0.23 0.00 0.00 0.00 34 1 -0.32 0.08 0.11 -0.01 0.16 -0.11 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 0.01 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 37 6 0.01 0.02 -0.01 -0.02 -0.03 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 40 1 -0.10 -0.04 -0.01 0.20 0.09 0.02 -0.01 -0.01 0.00 41 6 -0.02 -0.04 0.02 0.03 0.06 -0.04 -0.01 0.00 0.00 42 6 0.03 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 43 6 -0.02 0.01 -0.02 0.04 -0.01 0.03 0.00 0.00 0.00 44 6 -0.03 0.00 -0.01 0.05 0.00 0.02 0.00 0.00 0.00 45 1 -0.02 0.04 -0.04 0.01 -0.06 0.05 -0.02 0.01 -0.01 46 6 0.04 0.01 0.01 -0.07 -0.01 -0.02 0.01 0.00 0.00 47 1 0.04 0.05 -0.02 -0.08 -0.09 0.04 0.00 0.00 -0.01 48 6 -0.01 -0.03 0.02 0.01 0.05 -0.04 0.00 0.00 0.00 49 1 0.08 0.06 -0.02 -0.14 -0.11 0.03 -0.01 0.00 0.00 50 1 -0.07 0.06 -0.08 0.10 -0.09 0.12 -0.02 0.01 -0.01 51 1 0.02 0.14 -0.11 -0.04 -0.23 0.17 0.00 0.01 -0.01 52 1 -0.16 -0.06 -0.04 0.29 0.11 0.08 0.00 0.00 0.00 53 1 -0.04 -0.15 0.08 0.09 0.33 -0.17 0.00 -0.01 0.01 124 125 126 A A A Frequencies -- 1541.7300 1635.9685 1658.8565 Red. masses -- 2.2267 3.4710 4.7126 Frc consts -- 3.1184 5.4734 7.6406 IR Inten -- 5.1990 202.4753 113.5442 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 0.02 -0.01 -0.03 0.01 0.00 -0.01 -0.01 -0.01 0.01 18 1 0.03 -0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 33 1 0.00 0.03 -0.01 0.00 -0.03 0.00 0.00 0.02 0.00 34 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 36 6 0.01 -0.03 0.03 0.22 0.13 -0.02 -0.20 -0.15 0.04 37 6 0.03 0.03 -0.01 -0.17 -0.15 0.03 0.14 0.13 -0.03 38 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 39 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 40 1 0.10 0.00 0.03 -0.25 -0.06 -0.06 0.41 0.10 0.09 41 6 -0.14 0.01 -0.07 -0.05 0.07 -0.08 0.08 0.21 -0.14 42 6 0.03 -0.08 0.08 0.04 -0.07 0.07 0.06 -0.11 0.11 43 6 0.09 0.08 -0.03 -0.10 -0.07 0.02 -0.07 -0.12 0.07 44 6 0.13 0.09 -0.02 0.08 0.10 -0.05 0.03 0.11 -0.07 45 1 -0.35 0.07 -0.20 -0.24 0.05 -0.14 -0.15 -0.03 -0.04 46 6 0.07 -0.08 0.09 0.04 0.07 -0.04 -0.06 0.12 -0.12 47 1 -0.44 -0.19 -0.02 0.16 0.06 0.01 0.19 0.01 0.07 48 6 -0.09 0.01 -0.05 -0.05 -0.16 0.11 -0.02 -0.20 0.15 49 1 -0.44 -0.21 -0.01 -0.15 0.00 -0.06 -0.13 0.03 -0.08 50 1 -0.34 0.08 -0.21 0.06 0.08 -0.04 0.21 0.02 0.07 51 1 -0.13 -0.08 0.01 0.01 0.23 -0.18 0.07 0.25 -0.18 52 1 -0.13 -0.02 -0.04 0.50 0.10 0.18 -0.33 -0.04 -0.14 53 1 -0.02 -0.16 0.10 -0.06 0.37 -0.21 0.05 -0.27 0.16 127 128 129 A A A Frequencies -- 1673.6276 3053.2226 3059.0306 Red. masses -- 5.6622 1.0786 1.0369 Frc consts -- 9.3445 5.9241 5.7168 IR Inten -- 61.5537 14.9361 12.2574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -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 -0.07 0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 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 0.04 -0.03 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.01 -0.20 19 1 0.00 0.00 0.00 -0.18 0.17 0.18 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.84 -0.19 -0.02 0.02 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.03 -0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.11 0.18 -0.01 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.53 -0.08 0.12 24 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.21 0.33 0.33 25 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.27 -0.48 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.03 -0.03 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.14 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.14 29 1 0.00 0.00 0.00 -0.02 -0.09 0.14 0.00 0.00 0.01 30 1 0.00 0.00 0.00 -0.07 -0.08 -0.13 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 -0.08 0.19 0.03 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.21 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.27 -0.04 0.15 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.29 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.27 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.26 0.20 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.25 0.03 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.31 -0.23 0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.13 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.24 0.21 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.17 -0.16 0.21 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.15 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.07 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3063.0768 3064.2623 3065.6320 Red. masses -- 1.0412 1.0594 1.0409 Frc consts -- 5.7556 5.8609 5.7635 IR Inten -- 21.8646 56.9808 4.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.01 -0.05 0.02 0.00 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 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 0.01 -0.02 12 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.03 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 -0.15 0.12 -0.19 -0.07 0.06 -0.09 18 1 -0.01 0.00 0.03 -0.36 -0.03 0.74 -0.17 -0.01 0.36 19 1 0.13 -0.12 -0.13 -0.01 0.01 0.01 -0.01 0.01 0.01 20 1 -0.22 0.05 0.01 0.01 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.04 -0.01 0.01 0.20 -0.03 0.05 24 1 0.00 0.00 0.00 -0.01 0.02 0.02 -0.08 0.13 0.13 25 1 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.11 -0.19 0.01 26 1 0.01 0.00 0.00 -0.27 0.05 -0.06 0.46 -0.08 0.10 27 1 0.00 -0.01 0.00 0.14 0.24 0.00 -0.24 -0.42 0.00 28 1 0.00 0.00 0.00 0.03 -0.12 0.24 -0.05 0.21 -0.43 29 1 -0.07 -0.28 0.44 0.00 0.01 -0.01 0.00 0.00 -0.01 30 1 -0.26 -0.27 -0.45 0.00 0.00 0.01 0.00 0.00 0.01 31 1 -0.19 0.45 0.06 0.00 -0.01 0.00 0.00 -0.01 0.00 32 1 0.01 0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.04 0.05 0.07 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 0.01 -0.01 0.00 0.00 0.00 41 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3073.1923 3077.0776 3083.5897 Red. masses -- 1.0811 1.0388 1.0675 Frc consts -- 6.0158 5.7952 5.9806 IR Inten -- 33.3778 19.9033 102.8783 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 -0.04 0.04 0.05 0.00 0.00 0.00 0.01 -0.01 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.03 -0.04 0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.52 -0.48 -0.53 -0.03 0.02 0.03 -0.15 0.14 0.15 20 1 0.25 -0.06 0.00 -0.02 0.01 0.00 -0.33 0.07 0.01 21 1 0.01 -0.07 -0.13 0.00 0.02 0.04 0.02 -0.18 -0.37 22 1 -0.17 0.28 -0.01 0.05 -0.07 0.00 -0.42 0.67 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.03 -0.05 -0.01 -0.05 0.07 -0.01 -0.03 0.04 30 1 0.03 0.03 0.05 -0.04 -0.04 -0.07 -0.03 -0.03 -0.04 31 1 0.02 -0.04 0.00 -0.04 0.09 0.01 -0.01 0.02 0.00 32 1 -0.01 -0.03 0.06 -0.09 -0.30 0.53 -0.01 -0.02 0.03 33 1 0.04 0.00 -0.01 0.39 0.04 -0.07 0.02 0.00 0.00 34 1 -0.03 -0.03 -0.05 -0.28 -0.32 -0.48 -0.02 -0.02 -0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 136 137 138 A A A Frequencies -- 3143.9122 3144.5557 3148.5114 Red. masses -- 1.1035 1.1034 1.1030 Frc consts -- 6.4266 6.4287 6.4423 IR Inten -- 12.2521 5.7236 20.3569 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 -0.01 0.02 0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 -0.08 0.01 -0.08 -0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 21 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.15 -0.32 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.09 -0.14 0.01 23 1 0.70 -0.11 0.17 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.05 -0.10 -0.10 0.00 0.00 0.00 -0.01 0.01 0.01 25 1 0.27 0.52 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 26 1 -0.21 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.10 -0.18 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.11 -0.37 0.56 0.05 0.15 -0.27 30 1 0.00 0.00 0.00 0.26 0.27 0.44 0.18 0.16 0.30 31 1 0.00 0.00 0.00 0.02 -0.04 -0.02 -0.31 0.70 0.10 32 1 0.00 0.00 0.00 0.05 0.16 -0.28 0.01 0.02 -0.03 33 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 34 1 0.00 0.00 0.00 -0.14 -0.16 -0.23 -0.01 -0.01 -0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3149.1513 3149.5063 3153.1079 Red. masses -- 1.1035 1.1035 1.1026 Frc consts -- 6.4476 6.4491 6.4588 IR Inten -- 29.6955 28.8322 38.5255 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 0.02 -0.06 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.03 -0.08 -0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.08 17 1 0.01 0.00 0.01 -0.03 0.02 -0.03 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 -0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.03 0.34 0.75 0.00 0.03 0.06 0.00 0.00 0.01 22 1 -0.21 0.34 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.26 0.03 -0.07 0.00 0.00 0.00 24 1 0.02 -0.04 -0.04 -0.32 0.51 0.54 0.00 0.00 0.00 25 1 -0.02 -0.04 0.00 0.24 0.41 -0.03 0.00 0.00 0.00 26 1 0.02 0.00 0.00 -0.06 0.01 -0.01 -0.01 0.00 0.00 27 1 0.01 0.02 0.00 -0.06 -0.11 0.00 0.00 -0.01 0.00 28 1 0.00 0.00 -0.01 0.01 -0.03 0.06 0.00 0.00 0.00 29 1 0.02 0.06 -0.11 0.00 0.00 0.00 -0.05 -0.18 0.27 30 1 0.07 0.07 0.12 0.00 0.00 0.00 0.14 0.15 0.24 31 1 -0.13 0.29 0.04 0.00 0.01 0.00 -0.01 0.03 0.00 32 1 0.00 0.01 -0.02 0.00 0.00 0.00 -0.09 -0.32 0.54 33 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 34 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.27 0.32 0.45 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 142 143 144 A A A Frequencies -- 3153.1118 3156.7698 3164.8006 Red. masses -- 1.1030 1.1044 1.0998 Frc consts -- 6.4610 6.4843 6.4903 IR Inten -- 36.4031 30.1234 9.8794 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 -0.04 0.04 -0.07 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 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.08 -0.04 -0.01 -0.02 0.06 -0.07 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 0.56 -0.43 0.64 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.01 0.26 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 -0.03 0.04 0.03 0.00 0.01 -0.02 0.00 0.00 24 1 -0.03 0.04 0.05 0.03 -0.04 -0.05 -0.01 0.02 0.03 25 1 0.12 0.23 -0.02 -0.02 -0.03 0.00 0.01 0.01 0.00 26 1 0.64 -0.12 0.13 0.39 -0.06 0.07 -0.01 0.00 0.00 27 1 0.32 0.58 0.00 -0.20 -0.35 -0.01 0.00 0.00 0.00 28 1 -0.01 -0.01 0.00 0.07 -0.35 0.73 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 0.01 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 0.01 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 0.00 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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3174.8675 3189.5417 3189.8117 Red. masses -- 1.0578 1.0951 1.0961 Frc consts -- 6.2819 6.5637 6.5711 IR Inten -- 41.8959 12.4939 10.1512 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 -0.06 -0.02 0.01 -0.06 -0.02 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 32 1 0.00 -0.01 0.01 0.02 0.09 -0.17 0.02 0.10 -0.18 33 1 -0.01 0.00 0.00 0.60 0.05 -0.11 0.66 0.05 -0.12 34 1 0.00 0.00 0.00 0.07 0.09 0.14 0.08 0.10 0.15 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 0.01 -0.04 0.04 -0.01 0.04 -0.04 37 6 0.04 0.05 -0.01 0.00 0.01 -0.01 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 0.03 -0.08 0.07 -0.19 0.51 -0.45 0.17 -0.46 0.41 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.04 0.06 -0.03 0.02 0.03 -0.01 -0.02 -0.02 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.01 -0.01 0.06 -0.10 0.10 -0.06 0.10 -0.11 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.02 0.02 0.01 -0.02 0.02 -0.01 0.02 -0.02 50 1 0.00 0.00 0.00 0.04 0.06 -0.03 -0.05 -0.06 0.03 51 1 0.00 0.00 0.00 -0.04 0.00 -0.01 0.05 0.00 0.02 52 1 0.15 -0.55 0.41 0.02 -0.08 0.06 -0.02 0.05 -0.04 53 1 -0.62 0.03 -0.32 -0.01 0.00 -0.01 0.01 0.00 0.00 148 149 150 A A A Frequencies -- 3192.0574 3198.2581 3206.9442 Red. masses -- 1.0879 1.0883 1.0913 Frc consts -- 6.5311 6.5589 6.6125 IR Inten -- 6.1513 1.3517 11.6963 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 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.02 0.01 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 -0.07 0.19 -0.17 0.01 -0.01 0.01 -0.01 0.02 -0.02 41 6 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 0.01 0.02 -0.01 0.03 0.04 -0.02 43 6 0.02 -0.04 0.04 -0.01 0.03 -0.03 0.01 -0.02 0.02 44 6 0.01 -0.01 0.01 0.02 -0.03 0.03 0.01 -0.03 0.03 45 1 -0.04 -0.05 0.03 -0.18 -0.23 0.11 -0.32 -0.40 0.20 46 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.02 -0.03 0.01 47 1 -0.27 0.49 -0.51 0.16 -0.30 0.31 -0.10 0.18 -0.19 48 6 -0.02 0.00 -0.01 -0.05 0.00 -0.02 0.04 0.01 0.01 49 1 -0.07 0.13 -0.14 -0.21 0.38 -0.40 -0.15 0.28 -0.29 50 1 -0.27 -0.34 0.16 -0.05 -0.05 0.02 0.25 0.31 -0.15 51 1 0.29 0.03 0.10 0.53 0.05 0.18 -0.45 -0.04 -0.16 52 1 0.01 -0.03 0.02 0.01 -0.02 0.02 0.01 -0.02 0.01 53 1 -0.01 0.00 0.00 -0.04 0.00 -0.02 -0.04 0.00 -0.02 151 152 153 A A A Frequencies -- 3215.6782 3222.9129 3278.8103 Red. masses -- 1.0955 1.0992 1.1185 Frc consts -- 6.6746 6.7272 7.0848 IR Inten -- 32.1896 25.5356 16.4521 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 0.00 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 -0.01 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.06 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 0.01 0.01 -0.01 0.01 0.02 -0.06 0.05 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 -0.04 0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 43 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 44 6 0.01 -0.02 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 45 1 0.35 0.44 -0.22 0.27 0.34 -0.17 -0.03 -0.03 0.01 46 6 -0.03 -0.04 0.02 0.02 0.03 -0.01 0.00 0.00 0.00 47 1 -0.09 0.15 -0.16 0.06 -0.10 0.10 0.00 0.00 0.00 48 6 -0.02 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 49 1 -0.11 0.20 -0.21 -0.20 0.36 -0.38 0.00 0.00 0.00 50 1 0.37 0.46 -0.22 -0.25 -0.32 0.15 0.00 0.00 0.00 51 1 0.27 0.02 0.10 -0.48 -0.04 -0.16 0.00 0.00 0.00 52 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.14 -0.55 0.40 53 1 0.04 0.00 0.02 0.03 0.00 0.01 0.64 -0.01 0.31 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7760.78331******************** X 0.99988 0.01509 0.00159 Y -0.01508 0.99986 -0.00669 Z -0.00169 0.00666 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01116 0.00821 0.00549 Rotational constants (GHZ): 0.23255 0.17104 0.11434 1 imaginary frequencies ignored. Zero-point vibrational energy 1154175.7 (Joules/Mol) 275.85461 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.47 52.16 61.59 72.88 87.12 (Kelvin) 89.83 125.46 137.75 180.49 201.23 214.01 233.83 249.86 292.28 305.30 323.04 342.51 362.75 391.61 395.41 404.97 440.28 444.16 471.09 492.62 498.56 539.77 562.36 570.25 582.46 597.24 624.69 661.91 673.75 695.97 709.39 739.41 760.31 813.24 834.11 879.17 913.88 918.89 947.68 958.33 1009.83 1030.53 1079.94 1142.50 1162.70 1189.28 1192.35 1201.84 1234.27 1251.68 1267.09 1272.78 1300.68 1313.24 1348.43 1357.15 1378.56 1393.68 1422.28 1434.54 1448.39 1454.87 1456.46 1457.75 1459.26 1470.28 1490.10 1497.73 1513.60 1518.13 1548.51 1562.18 1577.69 1610.55 1626.20 1638.16 1658.37 1676.51 1708.57 1709.40 1722.53 1747.23 1751.46 1783.43 1788.33 1790.17 1815.43 1852.06 1866.35 1887.58 1902.76 1913.61 1921.54 1942.38 1953.63 1974.83 1991.28 2010.28 2026.05 2035.30 2042.86 2043.80 2058.27 2065.68 2078.47 2112.82 2118.81 2119.10 2123.95 2130.91 2139.19 2148.80 2151.19 2151.92 2157.17 2160.35 2184.56 2218.20 2353.79 2386.72 2407.97 4392.90 4401.26 4407.08 4408.78 4410.76 4421.63 4427.22 4436.59 4523.38 4524.31 4530.00 4530.92 4531.43 4536.61 4536.62 4541.88 4553.44 4567.92 4589.03 4589.42 4592.65 4601.57 4614.07 4626.64 4637.05 4717.47 Zero-point correction= 0.439602 (Hartree/Particle) Thermal correction to Energy= 0.464563 Thermal correction to Enthalpy= 0.465507 Thermal correction to Gibbs Free Energy= 0.384919 Sum of electronic and zero-point Energies= -1303.679145 Sum of electronic and thermal Energies= -1303.654184 Sum of electronic and thermal Enthalpies= -1303.653240 Sum of electronic and thermal Free Energies= -1303.733828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.517 98.500 169.612 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.512 Vibrational 289.740 92.538 90.417 Vibration 1 0.593 1.986 6.587 Vibration 2 0.594 1.982 5.454 Vibration 3 0.595 1.980 5.125 Vibration 4 0.595 1.977 4.792 Vibration 5 0.597 1.973 4.439 Vibration 6 0.597 1.972 4.379 Vibration 7 0.601 1.958 3.722 Vibration 8 0.603 1.952 3.539 Vibration 9 0.610 1.928 3.015 Vibration 10 0.615 1.913 2.806 Vibration 11 0.618 1.904 2.688 Vibration 12 0.623 1.888 2.520 Vibration 13 0.627 1.875 2.396 Vibration 14 0.639 1.835 2.104 Vibration 15 0.643 1.822 2.025 Vibration 16 0.649 1.804 1.922 Vibration 17 0.656 1.782 1.817 Vibration 18 0.664 1.759 1.716 Vibration 19 0.675 1.725 1.582 Vibration 20 0.677 1.720 1.566 Vibration 21 0.681 1.708 1.525 Vibration 22 0.696 1.662 1.384 Vibration 23 0.698 1.657 1.369 Vibration 24 0.711 1.621 1.273 Vibration 25 0.722 1.591 1.201 Vibration 26 0.725 1.582 1.182 Vibration 27 0.746 1.523 1.059 Vibration 28 0.759 1.490 0.997 Vibration 29 0.763 1.478 0.976 Vibration 30 0.770 1.460 0.945 Vibration 31 0.779 1.437 0.909 Vibration 32 0.795 1.396 0.845 Vibration 33 0.818 1.339 0.766 Vibration 34 0.825 1.320 0.742 Vibration 35 0.840 1.286 0.700 Vibration 36 0.849 1.265 0.676 Vibration 37 0.869 1.219 0.624 Vibration 38 0.883 1.187 0.591 Vibration 39 0.921 1.106 0.513 Vibration 40 0.936 1.075 0.486 Vibration 41 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.891248-177 -177.050002 -407.672694 Total V=0 0.142098D+26 25.152589 57.915976 Vib (Bot) 0.239578-192 -192.620553 -443.525215 Vib (Bot) 1 0.101137D+02 1.004912 2.313896 Vib (Bot) 2 0.570873D+01 0.756539 1.741996 Vib (Bot) 3 0.483262D+01 0.684182 1.575388 Vib (Bot) 4 0.408095D+01 0.610762 1.406330 Vib (Bot) 5 0.341030D+01 0.532792 1.226800 Vib (Bot) 6 0.330635D+01 0.519349 1.195845 Vib (Bot) 7 0.235898D+01 0.372724 0.858228 Vib (Bot) 8 0.214527D+01 0.331483 0.763267 Vib (Bot) 9 0.162697D+01 0.211380 0.486720 Vib (Bot) 10 0.145392D+01 0.162540 0.374262 Vib (Bot) 11 0.136371D+01 0.134721 0.310207 Vib (Bot) 12 0.124297D+01 0.094462 0.217507 Vib (Bot) 13 0.115908D+01 0.064112 0.147623 Vib (Bot) 14 0.980346D+00 -0.008621 -0.019850 Vib (Bot) 15 0.935176D+00 -0.029107 -0.067021 Vib (Bot) 16 0.879299D+00 -0.055864 -0.128631 Vib (Bot) 17 0.824395D+00 -0.083865 -0.193105 Vib (Bot) 18 0.773324D+00 -0.111639 -0.257057 Vib (Bot) 19 0.709259D+00 -0.149195 -0.343534 Vib (Bot) 20 0.701477D+00 -0.153987 -0.354567 Vib (Bot) 21 0.682538D+00 -0.165873 -0.381937 Vib (Bot) 22 0.619355D+00 -0.208060 -0.479076 Vib (Bot) 23 0.612985D+00 -0.212550 -0.489415 Vib (Bot) 24 0.571561D+00 -0.242937 -0.559384 Vib (Bot) 25 0.541497D+00 -0.266404 -0.613418 Vib (Bot) 26 0.533636D+00 -0.272755 -0.628041 Vib (Bot) 27 0.483571D+00 -0.315540 -0.726558 Vib (Bot) 28 0.459042D+00 -0.338147 -0.778613 Vib (Bot) 29 0.450901D+00 -0.345919 -0.796508 Vib (Bot) 30 0.438716D+00 -0.357817 -0.823904 Vib (Bot) 31 0.424582D+00 -0.372039 -0.856651 Vib (Bot) 32 0.399988D+00 -0.397953 -0.916321 Vib (Bot) 33 0.369699D+00 -0.432151 -0.995065 Vib (Bot) 34 0.360720D+00 -0.442829 -1.019652 Vib (Bot) 35 0.344640D+00 -0.462634 -1.065255 Vib (Bot) 36 0.335389D+00 -0.474452 -1.092466 Vib (Bot) 37 0.315832D+00 -0.500544 -1.152546 Vib (Bot) 38 0.303083D+00 -0.518438 -1.193748 Vib (Bot) 39 0.273568D+00 -0.562934 -1.296204 Vib (Bot) 40 0.262919D+00 -0.580178 -1.335910 Vib (Bot) 41 0.241582D+00 -0.616935 -1.420544 Vib (V=0) 0.381977D+10 9.582037 22.063456 Vib (V=0) 1 0.106261D+02 1.026374 2.363313 Vib (V=0) 2 0.623058D+01 0.794529 1.829470 Vib (V=0) 3 0.535841D+01 0.729036 1.678668 Vib (V=0) 4 0.461147D+01 0.663839 1.528546 Vib (V=0) 5 0.394676D+01 0.596240 1.372894 Vib (V=0) 6 0.384394D+01 0.584777 1.346499 Vib (V=0) 7 0.291138D+01 0.464099 1.068629 Vib (V=0) 8 0.270277D+01 0.431809 0.994277 Vib (V=0) 9 0.220207D+01 0.342831 0.789397 Vib (V=0) 10 0.203749D+01 0.309096 0.711719 Vib (V=0) 11 0.195248D+01 0.290587 0.669100 Vib (V=0) 12 0.183977D+01 0.264764 0.609641 Vib (V=0) 13 0.176232D+01 0.246085 0.566632 Vib (V=0) 14 0.160049D+01 0.204253 0.470310 Vib (V=0) 15 0.156045D+01 0.193250 0.444974 Vib (V=0) 16 0.151152D+01 0.179413 0.413114 Vib (V=0) 17 0.146417D+01 0.165592 0.381290 Vib (V=0) 18 0.142089D+01 0.152559 0.351280 Vib (V=0) 19 0.136778D+01 0.136017 0.313192 Vib (V=0) 20 0.136143D+01 0.133997 0.308539 Vib (V=0) 21 0.134608D+01 0.129072 0.297200 Vib (V=0) 22 0.129599D+01 0.112602 0.259275 Vib (V=0) 23 0.129104D+01 0.110941 0.255451 Vib (V=0) 24 0.125940D+01 0.100162 0.230632 Vib (V=0) 25 0.123703D+01 0.092382 0.212717 Vib (V=0) 26 0.123128D+01 0.090356 0.208053 Vib (V=0) 27 0.119559D+01 0.077581 0.178637 Vib (V=0) 28 0.117876D+01 0.071427 0.164466 Vib (V=0) 29 0.117328D+01 0.069403 0.159807 Vib (V=0) 30 0.116519D+01 0.066395 0.152880 Vib (V=0) 31 0.115595D+01 0.062939 0.144922 Vib (V=0) 32 0.114030D+01 0.057021 0.131296 Vib (V=0) 33 0.112183D+01 0.049929 0.114965 Vib (V=0) 34 0.111654D+01 0.047874 0.110233 Vib (V=0) 35 0.110727D+01 0.044253 0.101897 Vib (V=0) 36 0.110207D+01 0.042208 0.097188 Vib (V=0) 37 0.109140D+01 0.037983 0.087458 Vib (V=0) 38 0.108469D+01 0.035305 0.081292 Vib (V=0) 39 0.106995D+01 0.029362 0.067609 Vib (V=0) 40 0.106491D+01 0.027314 0.062893 Vib (V=0) 41 0.105530D+01 0.023377 0.053829 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.128697D+08 7.109570 16.370389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001532 0.000000432 0.000003304 2 8 0.000002083 0.000002068 0.000005374 3 6 0.000001162 -0.000000393 0.000001568 4 8 0.000000994 -0.000001116 0.000003451 5 6 -0.000000583 -0.000000430 -0.000001730 6 8 0.000001734 0.000001250 0.000000660 7 6 0.000000030 -0.000002874 -0.000001865 8 8 -0.000001122 -0.000003373 -0.000007685 9 6 0.000000987 -0.000003725 0.000000038 10 8 0.000001584 -0.000002291 0.000001095 11 6 0.000003414 -0.000002049 0.000005974 12 6 0.000002372 0.000000950 0.000006129 13 6 0.000002079 0.000000022 0.000004796 14 6 -0.000002761 -0.000001160 -0.000004731 15 6 -0.000001740 -0.000002519 -0.000004604 16 6 -0.000007092 -0.000005597 -0.000003967 17 1 0.000000807 0.000001326 0.000001016 18 1 0.000000576 -0.000000614 0.000001016 19 1 -0.000001160 -0.000000632 0.000000856 20 1 -0.000001173 -0.000001712 -0.000000449 21 1 0.000000258 -0.000001909 -0.000000523 22 1 0.000000496 -0.000001677 0.000000456 23 1 0.000000887 -0.000001521 0.000002198 24 1 0.000001249 -0.000001581 0.000001997 25 1 0.000001539 -0.000000701 0.000002843 26 1 0.000001058 -0.000000010 0.000002547 27 1 0.000001118 0.000000829 0.000003039 28 1 0.000000846 0.000000892 0.000001821 29 1 -0.000000664 0.000000697 0.000000131 30 1 -0.000002943 -0.000000490 -0.000005209 31 1 -0.000002338 -0.000004486 -0.000000465 32 1 -0.000001824 0.000002044 0.000003886 33 1 0.000011374 -0.000000005 -0.000005334 34 1 -0.000005621 0.000001703 -0.000010058 35 8 -0.000000291 0.000002493 -0.000001099 36 6 -0.000000224 0.000000196 -0.000001241 37 6 -0.000001798 -0.000000173 -0.000002781 38 6 -0.000000119 0.000000869 -0.000000633 39 8 -0.000000396 0.000003247 0.000001323 40 1 0.000000136 -0.000000788 0.000000046 41 6 -0.000002022 0.000004052 -0.000000190 42 6 -0.000000909 0.000001889 -0.000001995 43 6 0.000001524 -0.000001346 -0.000000238 44 6 -0.000003411 0.000007025 -0.000000446 45 1 -0.000002095 0.000003380 -0.000000374 46 6 -0.000000326 0.000004090 0.000001541 47 1 0.000000879 0.000001055 0.000001405 48 6 0.000001148 0.000000679 -0.000000570 49 1 -0.000000914 0.000001849 -0.000000577 50 1 0.000001277 -0.000000821 0.000000728 51 1 -0.000000329 0.000001461 0.000000229 52 1 -0.000000737 0.000000805 -0.000001263 53 1 -0.000000551 -0.000001313 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011374 RMS 0.000002633 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 --- -0.15559 0.00007 0.00024 0.00029 0.00038 Eigenvalues --- 0.00054 0.00071 0.00101 0.00121 0.00179 Eigenvalues --- 0.00197 0.00199 0.00257 0.00279 0.00336 Eigenvalues --- 0.00413 0.00531 0.00550 0.00717 0.00767 Eigenvalues --- 0.00957 0.01010 0.01143 0.01457 0.01482 Eigenvalues --- 0.01601 0.01818 0.01966 0.02167 0.02503 Eigenvalues --- 0.02775 0.03008 0.03051 0.03234 0.03355 Eigenvalues --- 0.03407 0.03533 0.03770 0.04242 0.04713 Eigenvalues --- 0.04885 0.05195 0.05318 0.05352 0.05546 Eigenvalues --- 0.05568 0.05649 0.05846 0.05934 0.05996 Eigenvalues --- 0.06156 0.06321 0.06720 0.06775 0.06867 Eigenvalues --- 0.07140 0.07397 0.07523 0.08045 0.08258 Eigenvalues --- 0.09053 0.09478 0.09565 0.09859 0.10302 Eigenvalues --- 0.10338 0.10504 0.10637 0.10725 0.11341 Eigenvalues --- 0.11475 0.11656 0.12003 0.12533 0.12584 Eigenvalues --- 0.13204 0.13548 0.13955 0.14824 0.15361 Eigenvalues --- 0.15637 0.16934 0.17452 0.18324 0.18484 Eigenvalues --- 0.19186 0.19737 0.20713 0.20728 0.21500 Eigenvalues --- 0.21992 0.22291 0.23092 0.23613 0.24551 Eigenvalues --- 0.24869 0.26382 0.27669 0.30738 0.32651 Eigenvalues --- 0.33302 0.36519 0.36983 0.38510 0.41683 Eigenvalues --- 0.45302 0.45553 0.47324 0.49347 0.49470 Eigenvalues --- 0.52601 0.54368 0.56793 0.57416 0.58012 Eigenvalues --- 0.60509 0.62302 0.62901 0.63312 0.65755 Eigenvalues --- 0.68442 0.68918 0.72376 0.73710 0.75128 Eigenvalues --- 0.76123 0.78953 0.79209 0.79573 0.80421 Eigenvalues --- 0.81205 0.83055 0.83690 0.83821 0.85004 Eigenvalues --- 0.85370 0.85802 0.85987 0.86526 0.88574 Eigenvalues --- 0.89261 0.89853 0.91245 0.92853 0.93762 Eigenvalues --- 1.00093 1.01862 1.03306 1.10719 1.13981 Eigenvalues --- 1.28457 1.30550 1.33449 Eigenvectors required to have negative eigenvalues: Z35 Y35 Z37 Y39 X39 1 0.67500 -0.38997 -0.34167 0.22018 0.21102 Y37 X35 X37 Z38 X38 1 0.19633 -0.18855 0.16800 -0.16619 -0.11745 Angle between quadratic step and forces= 86.60 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000031 0.000009 -0.000029 0.000001 0.000007 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.83347 0.00000 0.00000 0.00007 0.00010 -1.83337 Y1 3.65298 0.00000 0.00000 -0.00008 -0.00007 3.65291 Z1 -0.09273 0.00000 0.00000 -0.00045 -0.00047 -0.09320 X2 -1.38119 0.00000 0.00000 0.00007 0.00008 -1.38111 Y2 6.13646 0.00000 0.00000 -0.00002 -0.00001 6.13645 Z2 -0.97076 0.00001 0.00000 -0.00031 -0.00033 -0.97109 X3 0.80286 0.00000 0.00000 0.00009 0.00012 0.80298 Y3 2.46889 0.00000 0.00000 0.00001 0.00002 2.46891 Z3 0.13979 0.00000 0.00000 -0.00022 -0.00026 0.13954 X4 2.46823 0.00000 0.00000 0.00007 0.00009 2.46832 Y4 4.42608 0.00000 0.00000 0.00007 0.00008 4.42616 Z4 -0.48269 0.00000 0.00000 -0.00009 -0.00014 -0.48283 X5 4.02700 0.00000 0.00000 0.00042 0.00044 4.02744 Y5 -0.71775 0.00000 0.00000 0.00034 0.00036 -0.71740 Z5 -1.33049 0.00000 0.00000 -0.00001 -0.00006 -1.33055 X6 4.24219 0.00000 0.00000 0.00105 0.00107 4.24326 Y6 -3.27247 0.00000 0.00000 0.00056 0.00057 -3.27189 Z6 -2.08035 0.00000 0.00000 -0.00053 -0.00059 -2.08094 X7 5.05499 0.00000 0.00000 -0.00008 -0.00004 5.05495 Y7 -0.67383 0.00000 0.00000 -0.00009 -0.00007 -0.67390 Z7 1.40437 0.00000 0.00000 0.00013 0.00006 1.40443 X8 4.89660 0.00000 0.00000 -0.00057 -0.00052 4.89608 Y8 -3.25790 0.00000 0.00000 -0.00016 -0.00014 -3.25804 Z8 2.11704 -0.00001 0.00000 -0.00023 -0.00030 2.11674 X9 3.69840 0.00000 0.00000 -0.00016 -0.00011 3.69829 Y9 1.06356 0.00000 0.00000 -0.00005 -0.00003 1.06353 Z9 3.25359 0.00000 0.00000 0.00001 -0.00004 3.25354 X10 1.13869 0.00000 0.00000 -0.00009 -0.00005 1.13864 Y10 1.58571 0.00000 0.00000 0.00005 0.00006 1.58577 Z10 2.63615 0.00000 0.00000 -0.00018 -0.00022 2.63593 X11 1.29100 0.00000 0.00000 -0.00022 -0.00019 1.29081 Y11 7.82547 0.00000 0.00000 -0.00008 -0.00007 7.82540 Z11 2.35366 0.00001 0.00000 -0.00004 -0.00008 2.35358 X12 2.17493 0.00000 0.00000 0.00010 0.00010 2.17503 Y12 8.54237 0.00000 0.00000 0.00013 0.00015 8.54251 Z12 -2.30530 0.00001 0.00000 0.00006 0.00001 -2.30528 X13 1.12929 0.00000 0.00000 0.00000 0.00002 1.12931 Y13 6.77501 0.00000 0.00000 0.00002 0.00004 6.77504 Z13 -0.32204 0.00000 0.00000 -0.00009 -0.00013 -0.32217 X14 5.48871 0.00000 0.00000 0.00001 0.00005 5.48876 Y14 -4.63211 0.00000 0.00000 0.00006 0.00008 -4.63203 Z14 -0.10984 0.00000 0.00000 -0.00021 -0.00028 -0.11012 X15 8.33444 0.00000 0.00000 0.00018 0.00022 8.33466 Y15 -4.69041 0.00000 0.00000 -0.00039 -0.00037 -4.69078 Z15 -0.59636 0.00000 0.00000 0.00092 0.00083 -0.59553 X16 4.41204 -0.00001 0.00000 -0.00051 -0.00046 4.41157 Y16 -7.27341 -0.00001 0.00000 0.00022 0.00024 -7.27317 Z16 0.07444 0.00000 0.00000 -0.00104 -0.00110 0.07334 X17 -3.00193 0.00000 0.00000 0.00027 0.00029 -3.00164 Y17 2.66548 0.00000 0.00000 -0.00007 -0.00007 2.66542 Z17 -1.46600 0.00000 0.00000 -0.00062 -0.00063 -1.46663 X18 -2.75271 0.00000 0.00000 -0.00014 -0.00010 -2.75281 Y18 3.64930 0.00000 0.00000 -0.00018 -0.00018 3.64913 Z18 1.75964 0.00000 0.00000 -0.00056 -0.00057 1.75907 X19 5.19010 0.00000 0.00000 0.00038 0.00039 5.19049 Y19 0.49221 0.00000 0.00000 0.00080 0.00082 0.49304 Z19 -2.53848 0.00000 0.00000 0.00043 0.00037 -2.53812 X20 7.04285 0.00000 0.00000 0.00000 0.00004 7.04289 Y20 -0.10334 0.00000 0.00000 -0.00036 -0.00034 -0.10368 Z20 1.38305 0.00000 0.00000 0.00057 0.00049 1.38354 X21 3.67623 0.00000 0.00000 -0.00033 -0.00026 3.67596 Y21 0.18628 0.00000 0.00000 -0.00002 0.00000 0.18628 Z21 5.11603 0.00000 0.00000 0.00002 -0.00003 5.11600 X22 4.73735 0.00000 0.00000 -0.00009 -0.00004 4.73731 Y22 2.84382 0.00000 0.00000 -0.00009 -0.00007 2.84375 Z22 3.37149 0.00000 0.00000 0.00006 0.00000 3.37148 X23 3.25950 0.00000 0.00000 -0.00026 -0.00023 3.25927 Y23 8.20093 0.00000 0.00000 -0.00007 -0.00006 8.20088 Z23 2.84413 0.00000 0.00000 0.00013 0.00008 2.84421 X24 0.52404 0.00000 0.00000 -0.00030 -0.00026 0.52378 Y24 6.47387 0.00000 0.00000 -0.00014 -0.00013 6.47374 Z24 3.71000 0.00000 0.00000 -0.00015 -0.00018 3.70982 X25 0.22353 0.00000 0.00000 -0.00025 -0.00023 0.22331 Y25 9.58624 0.00000 0.00000 -0.00010 -0.00009 9.58615 Z25 2.47928 0.00000 0.00000 -0.00005 -0.00008 2.47920 X26 4.15058 0.00000 0.00000 0.00006 0.00005 4.15064 Y26 8.97464 0.00000 0.00000 0.00019 0.00021 8.97484 Z26 -1.90288 0.00000 0.00000 0.00024 0.00018 -1.90270 X27 1.10039 0.00000 0.00000 0.00004 0.00004 1.10042 Y27 10.30257 0.00000 0.00000 0.00010 0.00011 10.30268 Z27 -2.31152 0.00000 0.00000 0.00003 0.00000 -2.31152 X28 2.03187 0.00000 0.00000 0.00029 0.00028 2.03214 Y28 7.64691 0.00000 0.00000 0.00020 0.00021 7.64713 Z28 -4.15600 0.00000 0.00000 0.00001 -0.00003 -4.15604 X29 8.70969 0.00000 0.00000 0.00067 0.00070 8.71038 Y29 -5.76610 0.00000 0.00000 0.00010 0.00012 -5.76597 Z29 -2.31547 0.00000 0.00000 0.00073 0.00064 -2.31483 X30 9.30059 0.00000 0.00000 -0.00067 -0.00062 9.29997 Y30 -5.60158 0.00000 0.00000 -0.00112 -0.00109 -5.60267 Z30 0.98266 -0.00001 0.00000 0.00101 0.00091 0.98357 X31 9.11104 0.00000 0.00000 0.00068 0.00071 9.11174 Y31 -2.79763 0.00000 0.00000 -0.00048 -0.00045 -2.79809 Z31 -0.84996 0.00000 0.00000 0.00187 0.00178 -0.84818 X32 4.74688 0.00000 0.00000 0.00073 0.00076 4.74764 Y32 -8.27700 0.00000 0.00000 0.00015 0.00017 -8.27683 Z32 -1.69523 0.00000 0.00000 -0.00075 -0.00081 -1.69603 X33 2.39033 0.00001 0.00000 -0.00076 -0.00071 2.38962 Y33 -7.22500 0.00000 0.00000 0.00054 0.00055 -7.22445 Z33 0.43984 -0.00001 0.00000 -0.00268 -0.00272 0.43712 X34 5.34846 -0.00001 0.00000 -0.00188 -0.00182 5.34664 Y34 -8.30197 0.00000 0.00000 0.00008 0.00010 -8.30187 Z34 1.59724 -0.00001 0.00000 -0.00033 -0.00039 1.59685 X35 -0.69368 0.00000 0.00000 0.00041 0.00043 -0.69325 Y35 -1.47578 0.00000 0.00000 -0.00016 -0.00016 -1.47593 Z35 -1.70188 0.00000 0.00000 -0.00007 -0.00010 -1.70198 X36 -3.15451 0.00000 0.00000 0.00002 0.00007 -3.15444 Y36 -2.31174 0.00000 0.00000 0.00032 0.00032 -2.31142 Z36 1.89672 0.00000 0.00000 -0.00003 -0.00004 1.89668 X37 -1.26748 0.00000 0.00000 -0.00005 0.00000 -1.26748 Y37 -3.91990 0.00000 0.00000 0.00019 0.00020 -3.91970 Z37 1.20747 0.00000 0.00000 0.00007 0.00005 1.20752 X38 1.31473 0.00000 0.00000 0.00031 0.00033 1.31506 Y38 0.27150 0.00000 0.00000 -0.00001 0.00000 0.27150 Z38 -1.67672 0.00000 0.00000 -0.00014 -0.00018 -1.67690 X39 0.60015 0.00000 0.00000 0.00040 0.00040 0.60055 Y39 0.57987 0.00000 0.00000 -0.00019 -0.00018 0.57969 Z39 -4.08050 0.00000 0.00000 -0.00018 -0.00021 -4.08071 X40 -2.66494 0.00000 0.00000 0.00008 0.00013 -2.66480 Y40 -0.82821 0.00000 0.00000 0.00041 0.00041 -0.82780 Z40 3.22610 0.00000 0.00000 -0.00015 -0.00016 3.22594 X41 -5.73689 0.00000 0.00000 -0.00001 0.00003 -5.73686 Y41 -2.29016 0.00000 0.00000 0.00022 0.00022 -2.28995 Z41 0.96237 0.00000 0.00000 0.00007 0.00008 0.96245 X42 -6.62654 0.00000 0.00000 -0.00003 0.00001 -6.62653 Y42 -4.01509 0.00000 0.00000 0.00007 0.00007 -4.01502 Z42 -0.84275 0.00000 0.00000 0.00021 0.00023 -0.84252 X43 -7.39056 0.00000 0.00000 -0.00009 -0.00004 -7.39060 Y43 -0.43358 0.00000 0.00000 0.00010 0.00010 -0.43348 Z43 1.87440 0.00000 0.00000 0.00015 0.00018 1.87458 X44 -9.09610 0.00000 0.00000 -0.00013 -0.00011 -9.09620 Y44 -3.87989 0.00001 0.00000 -0.00023 -0.00024 -3.88012 Z44 -1.69818 0.00000 0.00000 0.00048 0.00052 -1.69766 X45 -5.38322 0.00000 0.00000 0.00004 0.00007 -5.38315 Y45 -5.45952 0.00000 0.00000 0.00019 0.00018 -5.45933 Z45 -1.59037 0.00000 0.00000 0.00013 0.00014 -1.59024 X46 -9.86569 0.00000 0.00000 -0.00020 -0.00016 -9.86585 Y46 -0.30435 0.00000 0.00000 -0.00020 -0.00021 -0.30456 Z46 1.01991 0.00000 0.00000 0.00043 0.00047 1.02038 X47 -6.71882 0.00000 0.00000 -0.00008 -0.00003 -6.71885 Y47 0.91220 0.00000 0.00000 0.00023 0.00022 0.91242 Z47 3.26759 0.00000 0.00000 0.00004 0.00005 3.26764 X48 -10.72157 0.00000 0.00000 -0.00023 -0.00020 -10.72176 Y48 -2.02725 0.00000 0.00000 -0.00039 -0.00040 -2.02765 Z48 -0.76972 0.00000 0.00000 0.00061 0.00066 -0.76906 X49 -9.76334 0.00000 0.00000 -0.00015 -0.00013 -9.76347 Y49 -5.21933 0.00000 0.00000 -0.00036 -0.00037 -5.21970 Z49 -3.09590 0.00000 0.00000 0.00062 0.00066 -3.09524 X50 -11.12354 0.00000 0.00000 -0.00028 -0.00024 -11.12378 Y50 1.13991 0.00000 0.00000 -0.00033 -0.00034 1.13957 Z50 1.74377 0.00000 0.00000 0.00052 0.00057 1.74434 X51 -12.65252 0.00000 0.00000 -0.00033 -0.00030 -12.65282 Y51 -1.92986 0.00000 0.00000 -0.00065 -0.00067 -1.93052 Z51 -1.44559 0.00000 0.00000 0.00086 0.00092 -1.44467 X52 -1.61030 0.00000 0.00000 -0.00022 -0.00017 -1.61047 Y52 -5.55489 0.00000 0.00000 0.00011 0.00012 -5.55477 Z52 0.02799 0.00000 0.00000 0.00023 0.00021 0.02820 X53 0.54910 0.00000 0.00000 -0.00006 0.00000 0.54910 Y53 -3.80285 0.00000 0.00000 0.00008 0.00009 -3.80277 Z53 2.14000 0.00000 0.00000 0.00010 0.00007 2.14007 Item Value Threshold Converged? 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082,-0.00000073,0.00000033,-0.00000146,-0.00000023,0.00000074,-0.00000 080,0.00000126,0.00000055,0.00000131,0.00000144\\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 1 days 3 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 2229 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 16:52:16 2013.