Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/81118/Gau-18923.inp" -scrdir="/home/rzepa/run/81118/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466765.cx1b/rwf ---------------------------------------------------------------------- # wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq scrf=(c pcm,solvent=water) # integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.41589 0.71046 0.6582 O -3.39013 1.73371 0.59178 C -1.10869 1.38167 0.22234 O -1.46738 2.71814 -0.0052 C 0.70428 1.72899 -1.44973 O 1.53245 1.16402 -2.43618 C 1.65144 2.01499 -0.28913 O 2.59022 0.9606 -0.43912 C 0.9943 2.07899 1.08034 O -0.14788 1.24466 1.24656 C -2.46832 3.40161 2.09541 C -3.47908 3.99204 -0.15518 C -2.71163 2.97224 0.65369 C 2.79254 0.83148 -1.83728 C 3.85706 1.80715 -2.32968 C 3.13096 -0.59909 -2.18794 H -2.70336 -0.08721 -0.02352 H -2.30713 0.32208 1.67554 H 0.25521 2.64798 -1.83321 H 2.15468 2.97727 -0.44423 H 1.70845 1.77533 1.84429 H 0.7017 3.11617 1.26448 H -1.89116 4.32819 2.11514 H -1.91073 2.63421 2.63502 H -3.42306 3.56903 2.59762 H -2.94293 4.94237 -0.16879 H -4.4635 4.15192 0.28791 H -3.59695 3.62738 -1.17624 H 3.93723 1.74651 -3.41668 H 4.82434 1.55268 -1.89108 H 3.60785 2.83564 -2.06335 H 3.3015 -0.67585 -3.26353 H 2.29618 -1.24131 -1.91578 H 4.03296 -0.91899 -1.66527 O -0.32466 -0.59806 -0.98115 C -0.52841 -1.97224 0.66443 C 0.76544 -2.00677 0.21414 C -0.48613 0.83608 -1.06986 O -1.27746 0.53518 -2.08547 H -0.72339 -1.45461 1.59848 C -1.6615 -2.69557 0.10567 C -1.62923 -3.30159 -1.15773 C -2.82947 -2.79168 0.87144 C -2.7366 -3.98244 -1.63496 H -0.74597 -3.22079 -1.77887 C -3.93521 -3.48185 0.39499 H -2.86592 -2.32248 1.8489 C -3.89115 -4.0772 -0.86025 H -2.70385 -4.44091 -2.61628 H -4.83106 -3.55039 1.00055 H -4.75448 -4.61264 -1.23797 H 0.9872 -2.59676 -0.66752 C 1.92844 -1.65866 1.03422 C 3.16842 -2.19807 0.67791 C 1.8436 -0.90048 2.20739 C 4.29725 -1.9686 1.45176 H 3.24646 -2.81062 -0.21308 C 2.97144 -0.66557 2.97722 H 0.89861 -0.46547 2.50472 C 4.20411 -1.19346 2.60135 H 5.24854 -2.39599 1.15664 H 2.88989 -0.06649 3.87709 H 5.08379 -1.00681 3.20651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 199 maximum allowed number of steps= 378. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415894 -0.710461 0.658203 2 8 0 3.390131 -1.733706 0.591784 3 6 0 1.108692 -1.381666 0.222337 4 8 0 1.467379 -2.718141 -0.005196 5 6 0 -0.704277 -1.728995 -1.449732 6 8 0 -1.532448 -1.164017 -2.436180 7 6 0 -1.651439 -2.014991 -0.289127 8 8 0 -2.590218 -0.960598 -0.439119 9 6 0 -0.994302 -2.078986 1.080344 10 8 0 0.147877 -1.244659 1.246556 11 6 0 2.468323 -3.401610 2.095408 12 6 0 3.479081 -3.992039 -0.155176 13 6 0 2.711629 -2.972240 0.653691 14 6 0 -2.792542 -0.831480 -1.837277 15 6 0 -3.857060 -1.807150 -2.329682 16 6 0 -3.130958 0.599092 -2.187937 17 1 0 2.703364 0.087207 -0.023521 18 1 0 2.307130 -0.322079 1.675540 19 1 0 -0.255205 -2.647977 -1.833211 20 1 0 -2.154684 -2.977267 -0.444227 21 1 0 -1.708455 -1.775334 1.844286 22 1 0 -0.701700 -3.116165 1.264483 23 1 0 1.891164 -4.328188 2.115136 24 1 0 1.910731 -2.634215 2.635024 25 1 0 3.423062 -3.569030 2.597620 26 1 0 2.942925 -4.942370 -0.168786 27 1 0 4.463502 -4.151921 0.287907 28 1 0 3.596949 -3.627375 -1.176242 29 1 0 -3.937229 -1.746511 -3.416680 30 1 0 -4.824342 -1.552683 -1.891085 31 1 0 -3.607846 -2.835638 -2.063349 32 1 0 -3.301502 0.675850 -3.263528 33 1 0 -2.296177 1.241313 -1.915785 34 1 0 -4.032959 0.918986 -1.665268 35 8 0 0.324665 0.598064 -0.981148 36 6 0 0.528414 1.972235 0.664428 37 6 0 -0.765438 2.006770 0.214136 38 6 0 0.486129 -0.836080 -1.069863 39 8 0 1.277457 -0.535177 -2.085467 40 1 0 0.723385 1.454608 1.598478 41 6 0 1.661502 2.695567 0.105672 42 6 0 1.629231 3.301588 -1.157731 43 6 0 2.829472 2.791676 0.871442 44 6 0 2.736602 3.982437 -1.634960 45 1 0 0.745970 3.220791 -1.778869 46 6 0 3.935213 3.481846 0.394987 47 1 0 2.865922 2.322477 1.848896 48 6 0 3.891150 4.077203 -0.860252 49 1 0 2.703850 4.440915 -2.616279 50 1 0 4.831058 3.550388 1.000554 51 1 0 4.754475 4.612638 -1.237967 52 1 0 -0.987197 2.596761 -0.667517 53 6 0 -1.928440 1.658657 1.034224 54 6 0 -3.168416 2.198066 0.677913 55 6 0 -1.843597 0.900477 2.207394 56 6 0 -4.297250 1.968599 1.451765 57 1 0 -3.246457 2.810623 -0.213075 58 6 0 -2.971438 0.665569 2.977219 59 1 0 -0.898614 0.465470 2.504717 60 6 0 -4.204114 1.193464 2.601351 61 1 0 -5.248541 2.395989 1.156644 62 1 0 -2.889888 0.066495 3.877092 63 1 0 -5.083793 1.006810 3.206514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1568551 0.1301561 0.0981424 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3832.4091314410 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3832.3436062998 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.59D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3774. Iteration 1 A*A^-1 deviation from orthogonality is 4.94D-15 for 3795 412. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3774. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2452 1031. Error on total polarization charges = 0.01523 SCF Done: E(RwB97XD) = -1535.14443429 A.U. after 18 cycles NFock= 18 Conv=0.50D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.12214339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 188 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 8.33D-02 1.01D-01. AX will form 72 AO Fock derivatives at one time. 186 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 6.23D-03 1.50D-02. 186 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 2.20D-04 2.62D-03. 186 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 2.88D-06 2.34D-04. 186 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 3.09D-08 1.55D-05. 186 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 2.07D-10 1.25D-06. 177 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 1.16D-12 9.46D-08. 68 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 7.07D-15 6.42D-09. 22 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 2.02D-15 2.37D-09. 4 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 1.36D-15 1.62D-09. 4 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 1.44D-15 1.73D-09. 3 vectors produced by pass 11 Test12= 7.90D-14 1.00D-09 XBig12= 9.51D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 1396 with 192 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31008 -19.26951 -19.26845 -19.25989 -19.25846 Alpha occ. eigenvalues -- -19.25433 -19.24745 -10.39751 -10.39719 -10.39168 Alpha occ. eigenvalues -- -10.38851 -10.34500 -10.34145 -10.33926 -10.33919 Alpha occ. eigenvalues -- -10.33607 -10.33124 -10.31397 -10.30906 -10.30349 Alpha occ. eigenvalues -- -10.30224 -10.30092 -10.29808 -10.29800 -10.29602 Alpha occ. eigenvalues -- -10.29512 -10.29389 -10.29306 -10.29299 -10.27544 Alpha occ. eigenvalues -- -10.27329 -10.27146 -10.26983 -1.22847 -1.20772 Alpha occ. eigenvalues -- -1.18625 -1.16026 -1.10921 -1.10429 -1.02352 Alpha occ. eigenvalues -- -0.98309 -0.97467 -0.92454 -0.92054 -0.91367 Alpha occ. eigenvalues -- -0.87779 -0.86267 -0.85722 -0.85349 -0.83848 Alpha occ. eigenvalues -- -0.82784 -0.80660 -0.79916 -0.79344 -0.75170 Alpha occ. eigenvalues -- -0.74122 -0.72891 -0.71881 -0.71390 -0.69723 Alpha occ. eigenvalues -- -0.69038 -0.67955 -0.66400 -0.66303 -0.62782 Alpha occ. eigenvalues -- -0.62641 -0.62139 -0.61426 -0.60362 -0.59226 Alpha occ. eigenvalues -- -0.58589 -0.57438 -0.56990 -0.56496 -0.55861 Alpha occ. eigenvalues -- -0.55336 -0.54826 -0.54360 -0.54257 -0.53770 Alpha occ. eigenvalues -- -0.53547 -0.52884 -0.51929 -0.51816 -0.51464 Alpha occ. eigenvalues -- -0.51167 -0.50583 -0.50267 -0.48956 -0.48725 Alpha occ. eigenvalues -- -0.48197 -0.47876 -0.47836 -0.47713 -0.47390 Alpha occ. eigenvalues -- -0.47028 -0.46443 -0.45656 -0.45237 -0.44914 Alpha occ. eigenvalues -- -0.44832 -0.44648 -0.44038 -0.43806 -0.43558 Alpha occ. eigenvalues -- -0.43328 -0.42775 -0.42586 -0.41653 -0.41454 Alpha occ. eigenvalues -- -0.39613 -0.37693 -0.37188 -0.36953 -0.35431 Alpha occ. eigenvalues -- -0.35223 -0.34590 -0.34378 -0.33950 -0.32356 Alpha occ. eigenvalues -- -0.28862 Alpha virt. eigenvalues -- -0.06059 -0.00634 0.04870 0.05334 0.07122 Alpha virt. eigenvalues -- 0.10883 0.11674 0.12000 0.12293 0.12765 Alpha virt. eigenvalues -- 0.13099 0.14364 0.15006 0.15656 0.16002 Alpha virt. eigenvalues -- 0.16297 0.16711 0.17192 0.17418 0.17697 Alpha virt. eigenvalues -- 0.17860 0.18307 0.18467 0.19311 0.19637 Alpha virt. eigenvalues -- 0.20380 0.20514 0.20913 0.21150 0.21565 Alpha virt. eigenvalues -- 0.21869 0.21971 0.22449 0.22758 0.23260 Alpha virt. eigenvalues -- 0.23669 0.23793 0.24383 0.24696 0.25049 Alpha virt. eigenvalues -- 0.25558 0.25755 0.26449 0.26821 0.27318 Alpha virt. eigenvalues -- 0.28616 0.28973 0.29584 0.30267 0.31004 Alpha virt. eigenvalues -- 0.31214 0.31736 0.32143 0.32281 0.33018 Alpha virt. eigenvalues -- 0.33368 0.34001 0.34779 0.35058 0.35331 Alpha virt. eigenvalues -- 0.36398 0.36616 0.36899 0.37218 0.37355 Alpha virt. eigenvalues -- 0.38105 0.38689 0.38801 0.38912 0.39355 Alpha virt. eigenvalues -- 0.39894 0.40536 0.41297 0.41637 0.42088 Alpha virt. eigenvalues -- 0.43354 0.43882 0.44759 0.45346 0.45927 Alpha virt. eigenvalues -- 0.46342 0.46694 0.47155 0.47842 0.48168 Alpha virt. eigenvalues -- 0.48391 0.48647 0.48932 0.49364 0.49633 Alpha virt. eigenvalues -- 0.49936 0.50282 0.50404 0.51033 0.51343 Alpha virt. eigenvalues -- 0.51863 0.51963 0.52176 0.52616 0.52997 Alpha virt. eigenvalues -- 0.53299 0.53879 0.54471 0.55026 0.55444 Alpha virt. eigenvalues -- 0.55736 0.55838 0.56603 0.57116 0.57472 Alpha virt. eigenvalues -- 0.58228 0.58470 0.58779 0.59639 0.59941 Alpha virt. eigenvalues -- 0.60198 0.60507 0.61147 0.61561 0.62275 Alpha virt. eigenvalues -- 0.62322 0.62638 0.63316 0.63974 0.64333 Alpha virt. eigenvalues -- 0.64556 0.65012 0.65193 0.65981 0.66469 Alpha virt. eigenvalues -- 0.66867 0.67145 0.67531 0.67927 0.68028 Alpha virt. eigenvalues -- 0.68411 0.68576 0.68739 0.68903 0.69179 Alpha virt. eigenvalues -- 0.69407 0.69872 0.70133 0.70909 0.71018 Alpha virt. eigenvalues -- 0.71306 0.71687 0.71975 0.72718 0.72933 Alpha virt. eigenvalues -- 0.73287 0.73614 0.73700 0.74319 0.74861 Alpha virt. eigenvalues -- 0.75529 0.76492 0.77029 0.77412 0.78259 Alpha virt. eigenvalues -- 0.78586 0.78771 0.79453 0.80047 0.80311 Alpha virt. eigenvalues -- 0.81752 0.81809 0.82472 0.82842 0.83257 Alpha virt. eigenvalues -- 0.84072 0.84731 0.84886 0.86689 0.87016 Alpha virt. eigenvalues -- 0.87340 0.88244 0.89172 0.90054 0.90462 Alpha virt. eigenvalues -- 0.91243 0.91492 0.92040 0.92746 0.93288 Alpha virt. eigenvalues -- 0.93774 0.93939 0.94475 0.94653 0.96039 Alpha virt. eigenvalues -- 0.97364 0.97949 0.98237 0.98805 0.99136 Alpha virt. eigenvalues -- 1.00215 1.01196 1.01536 1.02148 1.03120 Alpha virt. eigenvalues -- 1.03508 1.04474 1.04862 1.06029 1.06485 Alpha virt. eigenvalues -- 1.06837 1.08431 1.09611 1.10017 1.10140 Alpha virt. eigenvalues -- 1.10494 1.10968 1.11506 1.12283 1.13058 Alpha virt. eigenvalues -- 1.13805 1.14745 1.15128 1.15503 1.16329 Alpha virt. eigenvalues -- 1.17004 1.17698 1.19159 1.19755 1.20123 Alpha virt. eigenvalues -- 1.20693 1.21236 1.22607 1.22680 1.24149 Alpha virt. eigenvalues -- 1.24555 1.25369 1.26124 1.26662 1.28303 Alpha virt. eigenvalues -- 1.28798 1.29764 1.30183 1.32202 1.32675 Alpha virt. eigenvalues -- 1.33098 1.34129 1.34800 1.35801 1.36315 Alpha virt. eigenvalues -- 1.36964 1.38147 1.39670 1.41243 1.42758 Alpha virt. eigenvalues -- 1.43318 1.43569 1.45156 1.46101 1.46525 Alpha virt. eigenvalues -- 1.47381 1.47828 1.49379 1.49583 1.50554 Alpha virt. eigenvalues -- 1.50892 1.51583 1.52244 1.52785 1.53207 Alpha virt. eigenvalues -- 1.53571 1.53974 1.54374 1.54896 1.55565 Alpha virt. eigenvalues -- 1.56116 1.56474 1.56938 1.57431 1.57671 Alpha virt. eigenvalues -- 1.58076 1.58764 1.59037 1.59931 1.60132 Alpha virt. eigenvalues -- 1.61280 1.61758 1.62561 1.62896 1.63358 Alpha virt. eigenvalues -- 1.63570 1.63787 1.64177 1.64696 1.64804 Alpha virt. eigenvalues -- 1.65591 1.65905 1.66455 1.66793 1.67484 Alpha virt. eigenvalues -- 1.67806 1.68294 1.68668 1.69409 1.69788 Alpha virt. eigenvalues -- 1.70169 1.70966 1.71713 1.72079 1.72662 Alpha virt. eigenvalues -- 1.72918 1.73176 1.73388 1.73642 1.75020 Alpha virt. eigenvalues -- 1.75167 1.75653 1.76512 1.77515 1.78293 Alpha virt. eigenvalues -- 1.78892 1.79261 1.79642 1.80390 1.81030 Alpha virt. eigenvalues -- 1.81468 1.82034 1.82250 1.82955 1.83228 Alpha virt. eigenvalues -- 1.83715 1.84329 1.84477 1.84986 1.85490 Alpha virt. eigenvalues -- 1.85793 1.86626 1.87154 1.87839 1.88628 Alpha virt. eigenvalues -- 1.89042 1.89501 1.90424 1.91212 1.91738 Alpha virt. eigenvalues -- 1.92455 1.93298 1.93967 1.94422 1.94924 Alpha virt. eigenvalues -- 1.96176 1.96493 1.96893 1.97145 1.97439 Alpha virt. eigenvalues -- 1.98485 1.98507 1.98822 1.99102 1.99559 Alpha virt. eigenvalues -- 1.99860 2.00135 2.00357 2.00732 2.01223 Alpha virt. eigenvalues -- 2.01436 2.01614 2.02225 2.02862 2.03211 Alpha virt. eigenvalues -- 2.04013 2.04897 2.05312 2.06303 2.06617 Alpha virt. eigenvalues -- 2.07537 2.08461 2.09512 2.10177 2.11126 Alpha virt. eigenvalues -- 2.12791 2.13676 2.13944 2.15622 2.16908 Alpha virt. eigenvalues -- 2.17242 2.17921 2.18837 2.19378 2.21245 Alpha virt. eigenvalues -- 2.22391 2.22592 2.23341 2.24397 2.25564 Alpha virt. eigenvalues -- 2.25794 2.26727 2.27048 2.27432 2.28311 Alpha virt. eigenvalues -- 2.28948 2.31675 2.32421 2.34433 2.35036 Alpha virt. eigenvalues -- 2.35702 2.36326 2.36788 2.37984 2.38543 Alpha virt. eigenvalues -- 2.39606 2.39854 2.41241 2.41700 2.42017 Alpha virt. eigenvalues -- 2.42249 2.43332 2.43786 2.44773 2.44884 Alpha virt. eigenvalues -- 2.45163 2.46065 2.47514 2.47901 2.48487 Alpha virt. eigenvalues -- 2.49202 2.49768 2.50921 2.51763 2.53120 Alpha virt. eigenvalues -- 2.53937 2.54281 2.55363 2.55951 2.56736 Alpha virt. eigenvalues -- 2.58449 2.60632 2.61081 2.61377 2.61654 Alpha virt. eigenvalues -- 2.61736 2.62529 2.63782 2.64338 2.64868 Alpha virt. eigenvalues -- 2.65046 2.65390 2.65977 2.66935 2.67619 Alpha virt. eigenvalues -- 2.68705 2.68963 2.69082 2.69459 2.69641 Alpha virt. eigenvalues -- 2.70225 2.70911 2.71202 2.72085 2.72662 Alpha virt. eigenvalues -- 2.72817 2.73573 2.74026 2.74777 2.75526 Alpha virt. eigenvalues -- 2.76104 2.76523 2.77090 2.77473 2.78743 Alpha virt. eigenvalues -- 2.79124 2.80015 2.82727 2.83058 2.83511 Alpha virt. eigenvalues -- 2.83758 2.84745 2.85885 2.86434 2.86911 Alpha virt. eigenvalues -- 2.88193 2.88376 2.89699 2.90277 2.91534 Alpha virt. eigenvalues -- 2.92369 2.92814 2.93655 2.93948 2.94619 Alpha virt. eigenvalues -- 2.95330 2.95980 2.96225 2.97123 2.97736 Alpha virt. eigenvalues -- 2.98062 2.98866 2.99795 3.00493 3.00822 Alpha virt. eigenvalues -- 3.01257 3.01733 3.03695 3.04249 3.05589 Alpha virt. eigenvalues -- 3.06681 3.07057 3.07947 3.08065 3.09773 Alpha virt. eigenvalues -- 3.11260 3.11850 3.13212 3.14883 3.15499 Alpha virt. eigenvalues -- 3.16227 3.17009 3.18162 3.18853 3.19882 Alpha virt. eigenvalues -- 3.20662 3.22228 3.22810 3.23230 3.24822 Alpha virt. eigenvalues -- 3.25727 3.26925 3.27919 3.28499 3.29349 Alpha virt. eigenvalues -- 3.30296 3.30786 3.32004 3.32263 3.33359 Alpha virt. eigenvalues -- 3.34753 3.35548 3.38827 3.39696 3.40852 Alpha virt. eigenvalues -- 3.41733 3.42320 3.43573 3.45376 3.46515 Alpha virt. eigenvalues -- 3.47036 3.47702 3.48392 3.49985 3.51639 Alpha virt. eigenvalues -- 3.53243 3.55041 3.57417 3.57836 3.58716 Alpha virt. eigenvalues -- 3.61814 3.62024 3.63384 3.64016 3.70855 Alpha virt. eigenvalues -- 3.72420 3.77184 3.77477 3.77992 3.87459 Alpha virt. eigenvalues -- 3.87692 3.88695 3.89760 3.90226 3.91905 Alpha virt. eigenvalues -- 3.92763 3.93526 3.95252 3.95728 3.98203 Alpha virt. eigenvalues -- 4.00487 4.03959 4.05914 4.07587 4.09413 Alpha virt. eigenvalues -- 4.11144 4.11595 4.12127 4.13407 4.13954 Alpha virt. eigenvalues -- 4.18920 4.22022 4.22903 4.23233 4.23930 Alpha virt. eigenvalues -- 4.24249 4.26670 4.28216 4.30146 4.31269 Alpha virt. eigenvalues -- 4.35677 4.38210 4.38877 4.44499 4.44987 Alpha virt. eigenvalues -- 4.46702 4.64492 4.93355 4.94466 5.03795 Alpha virt. eigenvalues -- 5.07440 5.14728 5.18123 5.19252 5.21816 Alpha virt. eigenvalues -- 5.23994 5.25792 5.29016 5.34717 5.41262 Alpha virt. eigenvalues -- 5.42791 5.50045 5.51289 5.56559 5.64920 Alpha virt. eigenvalues -- 5.70326 5.81092 5.85305 5.92512 5.98308 Alpha virt. eigenvalues -- 23.62728 23.71162 23.74492 23.80249 23.81343 Alpha virt. eigenvalues -- 23.86361 23.95164 23.98358 23.99014 24.00263 Alpha virt. eigenvalues -- 24.03588 24.05116 24.05380 24.05836 24.06559 Alpha virt. eigenvalues -- 24.07169 24.07782 24.08371 24.09999 24.19143 Alpha virt. eigenvalues -- 24.20184 24.23349 24.23953 24.24872 24.32353 Alpha virt. eigenvalues -- 24.33354 49.97878 50.07082 50.08172 50.08437 Alpha virt. eigenvalues -- 50.10331 50.13075 50.14628 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.040892 2 O -0.377621 3 C 0.050033 4 O -0.373593 5 C 0.015689 6 O -0.385236 7 C -0.041737 8 O -0.362262 9 C 0.003429 10 O -0.382371 11 C -0.245478 12 C -0.269876 13 C 0.120558 14 C 0.137824 15 C -0.245008 16 C -0.264313 17 H 0.150838 18 H 0.137526 19 H 0.161191 20 H 0.151000 21 H 0.155746 22 H 0.155948 23 H 0.133589 24 H 0.127496 25 H 0.131636 26 H 0.134307 27 H 0.134791 28 H 0.126073 29 H 0.128436 30 H 0.126956 31 H 0.119881 32 H 0.129272 33 H 0.116729 34 H 0.132723 35 O -0.314845 36 C -0.105350 37 C -0.048553 38 C 0.465058 39 O -0.403453 40 H 0.159199 41 C -0.003809 42 C -0.082115 43 C -0.107037 44 C -0.123734 45 H 0.133542 46 C -0.119475 47 H 0.139768 48 C -0.104235 49 H 0.135032 50 H 0.135471 51 H 0.137026 52 H 0.161669 53 C 0.000092 54 C -0.120688 55 C -0.124168 56 C -0.123655 57 H 0.138295 58 C -0.123280 59 H 0.145419 60 C -0.114058 61 H 0.130485 62 H 0.130506 63 H 0.131822 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.329256 2 O -0.377621 3 C 0.050033 4 O -0.373593 5 C 0.176881 6 O -0.385236 7 C 0.109262 8 O -0.362262 9 C 0.315123 10 O -0.382371 11 C 0.147244 12 C 0.125294 13 C 0.120558 14 C 0.137824 15 C 0.130266 16 C 0.114411 35 O -0.314845 36 C 0.053849 37 C 0.113117 38 C 0.465058 39 O -0.403453 41 C -0.003809 42 C 0.051426 43 C 0.032731 44 C 0.011298 46 C 0.015996 48 C 0.032791 53 C 0.000092 54 C 0.017607 55 C 0.021250 56 C 0.006830 58 C 0.007227 60 C 0.017764 APT charges: 1 1 C -0.511409 2 O -0.045245 3 C 0.187468 4 O -0.212026 5 C -0.417818 6 O -0.142052 7 C -0.591008 8 O -0.188384 9 C -1.001809 10 O -0.234694 11 C -1.208494 12 C -1.440775 13 C -0.158876 14 C -0.037221 15 C -1.545878 16 C -1.016326 17 H 0.248415 18 H 0.308888 19 H 0.581068 20 H 0.676349 21 H 0.450950 22 H 0.604033 23 H 0.537921 24 H -0.081110 25 H 0.845775 26 H 0.575735 27 H 0.866645 28 H 0.170895 29 H 0.665798 30 H 0.593845 31 H 0.363635 32 H 0.704179 33 H -0.115158 34 H 0.538928 35 O -0.198113 36 C -0.246998 37 C -0.439282 38 C -0.015111 39 O -0.101176 40 H 0.258489 41 C -0.410542 42 C -0.424507 43 C -0.513230 44 C -0.547781 45 H 0.163496 46 C -0.621968 47 H 0.257270 48 C -0.790846 49 H 0.846709 50 H 0.957544 51 H 1.260334 52 H 0.492795 53 C -0.321163 54 C -0.590920 55 C -0.383060 56 C -0.658469 57 H 0.463815 58 C -0.502446 59 H 0.072531 60 C -0.748740 61 H 1.028827 62 H 0.626330 63 H 1.113972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.045894 2 O -0.045245 3 C 0.187468 4 O -0.212026 5 C 0.163249 6 O -0.142052 7 C 0.085340 8 O -0.188384 9 C 0.053173 10 O -0.234694 11 C 0.094092 12 C 0.172499 13 C -0.158876 14 C -0.037221 15 C 0.077399 16 C 0.111623 35 O -0.198113 36 C 0.011491 37 C 0.053513 38 C -0.015111 39 O -0.101176 41 C -0.410542 42 C -0.261011 43 C -0.255960 44 C 0.298928 46 C 0.335576 48 C 0.469488 53 C -0.321163 54 C -0.127105 55 C -0.310529 56 C 0.370358 58 C 0.123884 60 C 0.365232 Electronic spatial extent (au): = 12497.8869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9350 Y= 0.9766 Z= 5.3751 Tot= 6.2016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.1081 YY= -170.1212 ZZ= -193.3810 XY= 6.1690 XZ= 7.0047 YZ= -11.5926 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0953 YY= 9.0823 ZZ= -14.1776 XY= 6.1690 XZ= 7.0047 YZ= -11.5926 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0232 YYY= -85.5084 ZZZ= 29.0430 XYY= 46.2023 XXY= 44.4255 XXZ= 12.3573 XZZ= -14.8804 YZZ= -3.4280 YYZ= -34.0028 XYZ= -6.9932 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7332.0134 YYYY= -5987.8184 ZZZZ= -2773.3272 XXXY= 83.0463 XXXZ= -3.6469 YYYX= 16.6362 YYYZ= -215.6460 ZZZX= 4.2462 ZZZY= -102.2098 XXYY= -2000.2766 XXZZ= -1630.2344 YYZZ= -1442.3536 XXYZ= -40.8590 YYXZ= 5.9577 ZZXY= 52.2810 N-N= 3.832343606300D+03 E-N=-1.125247483166D+04 KE= 1.529607891233D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 405.553 -8.484 339.352 -35.383 7.394 373.479 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 -0.000001013 -0.000004683 -0.000000264 2 8 0.000002310 0.000004932 -0.000010115 3 6 -0.000006221 0.000002555 -0.000002737 4 8 0.000008305 -0.000016643 -0.000003489 5 6 -0.000013175 -0.000010905 0.000012744 6 8 -0.000006516 0.000009418 -0.000024900 7 6 0.000000452 0.000009713 0.000002096 8 8 0.000012991 0.000001501 -0.000020300 9 6 -0.000012610 -0.000021170 0.000005062 10 8 0.000007168 0.000014092 0.000013302 11 6 -0.000002082 -0.000001834 0.000001682 12 6 -0.000000363 -0.000000968 0.000001027 13 6 -0.000014255 0.000001290 0.000006816 14 6 0.000021836 -0.000008054 0.000047509 15 6 -0.000006205 0.000001492 0.000001035 16 6 0.000000554 0.000014482 -0.000008300 17 1 -0.000000352 0.000001220 0.000001870 18 1 0.000000958 0.000002011 -0.000001023 19 1 0.000004340 -0.000000094 -0.000002381 20 1 0.000001068 -0.000001193 0.000001686 21 1 0.000001423 -0.000002822 0.000005548 22 1 0.000000404 0.000002626 -0.000000928 23 1 -0.000001733 -0.000001393 0.000000368 24 1 -0.000000914 -0.000000286 -0.000000101 25 1 -0.000001617 -0.000001645 -0.000000948 26 1 -0.000001547 -0.000000603 -0.000000079 27 1 -0.000000889 -0.000001108 -0.000000801 28 1 -0.000000524 -0.000000312 -0.000000717 29 1 0.000005413 0.000002735 0.000002020 30 1 0.000000767 -0.000000191 0.000004439 31 1 -0.000004071 0.000001136 0.000002201 32 1 -0.000000411 -0.000000316 0.000003040 33 1 -0.000004159 -0.000006416 0.000007287 34 1 0.000002374 0.000002466 -0.000000080 35 8 -0.005123996 0.006904501 -0.005978701 36 6 -0.000020386 -0.000276721 0.000341102 37 6 0.005155325 -0.006675004 0.005663580 38 6 -0.000002152 0.000044447 -0.000035420 39 8 0.000005777 0.000003922 0.000015637 40 1 -0.000002175 0.000005301 -0.000005232 41 6 -0.000003820 -0.000007179 -0.000019224 42 6 0.000003974 0.000006749 -0.000002886 43 6 -0.000003464 -0.000001566 0.000003847 44 6 -0.000007471 -0.000003758 -0.000000195 45 1 0.000003062 0.000003093 0.000000701 46 6 0.000004360 0.000000509 0.000002436 47 1 -0.000001024 -0.000001627 -0.000004201 48 6 0.000008277 -0.000002361 -0.000010023 49 1 0.000002849 0.000000762 -0.000003057 50 1 -0.000000056 -0.000002936 -0.000004608 51 1 0.000000925 0.000000116 -0.000003007 52 1 -0.000002143 0.000000377 -0.000001282 53 6 0.000013584 0.000004749 -0.000002443 54 6 -0.000006928 -0.000004886 -0.000003018 55 6 -0.000011185 -0.000002103 -0.000014669 56 6 -0.000002083 0.000004019 0.000004928 57 1 0.000003625 0.000003739 -0.000001397 58 6 0.000003563 0.000002119 0.000005216 59 1 -0.000003848 0.000000678 0.000004351 60 6 -0.000003795 0.000002143 0.000000410 61 1 0.000000433 -0.000001987 0.000000841 62 1 -0.000002899 0.000001524 0.000000933 63 1 -0.000000034 0.000000345 0.000002812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006904501 RMS 0.001061813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12925 0.00012 0.00035 0.00040 0.00043 Eigenvalues --- 0.00046 0.00061 0.00074 0.00113 0.00123 Eigenvalues --- 0.00176 0.00182 0.00191 0.00254 0.00291 Eigenvalues --- 0.00319 0.00346 0.00395 0.00440 0.00573 Eigenvalues --- 0.00677 0.00724 0.00833 0.00908 0.00950 Eigenvalues --- 0.01099 0.01137 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01860 0.01936 0.01996 0.02436 Eigenvalues --- 0.02535 0.02784 0.02978 0.03185 0.03204 Eigenvalues --- 0.03267 0.03372 0.03489 0.03660 0.03867 Eigenvalues --- 0.04239 0.04826 0.05091 0.05108 0.05194 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05561 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06215 Eigenvalues --- 0.06336 0.06462 0.06503 0.06779 0.06879 Eigenvalues --- 0.07188 0.07483 0.07551 0.07753 0.07910 Eigenvalues --- 0.08231 0.08495 0.08774 0.09379 0.09603 Eigenvalues --- 0.09753 0.09874 0.10303 0.10333 0.10400 Eigenvalues --- 0.10512 0.10605 0.10671 0.11344 0.11652 Eigenvalues --- 0.11761 0.11793 0.12255 0.12569 0.12925 Eigenvalues --- 0.13205 0.13719 0.14793 0.14879 0.15708 Eigenvalues --- 0.16040 0.17495 0.17868 0.18391 0.18614 Eigenvalues --- 0.18648 0.19352 0.20021 0.20581 0.20648 Eigenvalues --- 0.20698 0.21305 0.21960 0.22082 0.22414 Eigenvalues --- 0.22800 0.23557 0.24649 0.24923 0.25560 Eigenvalues --- 0.26387 0.27250 0.29884 0.30458 0.33046 Eigenvalues --- 0.34254 0.36906 0.37669 0.37872 0.40479 Eigenvalues --- 0.40955 0.43133 0.44624 0.45141 0.45962 Eigenvalues --- 0.48363 0.50927 0.54337 0.56066 0.56845 Eigenvalues --- 0.56863 0.58131 0.60593 0.62342 0.63189 Eigenvalues --- 0.64244 0.66844 0.68548 0.68666 0.70086 Eigenvalues --- 0.71952 0.74988 0.75138 0.76091 0.78532 Eigenvalues --- 0.79128 0.79419 0.79660 0.80691 0.80929 Eigenvalues --- 0.82915 0.83717 0.84371 0.85058 0.85283 Eigenvalues --- 0.85827 0.86229 0.86714 0.87082 0.87972 Eigenvalues --- 0.89497 0.90007 0.91378 0.93191 0.94526 Eigenvalues --- 0.98176 1.01983 1.02450 1.03838 1.10733 Eigenvalues --- 1.10867 1.13462 1.13978 1.25058 1.30444 Eigenvalues --- 1.30644 1.30773 1.33085 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.60241 -0.45262 0.33262 0.32259 0.19902 Y37 Z36 Z37 Z38 X38 1 0.18084 -0.16218 -0.15205 -0.13534 -0.13430 RFO step: Lambda0=8.238417597D-04 Lambda=-2.11870734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 TrRot= -0.001085 0.000117 -0.000029 -1.291249 0.000377 1.291237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.56538 0.00000 0.00000 -0.01721 -0.01815 -4.58353 Y1 1.34258 0.00000 0.00000 0.01541 0.01513 1.35771 Z1 1.24382 0.00000 0.00000 0.00760 0.00854 1.25236 X2 -6.40642 0.00000 0.00000 -0.01144 -0.01236 -6.41878 Y2 3.27623 0.00000 0.00000 0.01961 0.01940 3.29563 Z2 1.11831 -0.00001 0.00000 0.00289 0.00472 1.12303 X3 -2.09512 -0.00001 0.00000 -0.01312 -0.01413 -2.10925 Y3 2.61097 0.00000 0.00000 0.00615 0.00614 2.61711 Z3 0.42016 0.00000 0.00000 0.00577 0.00691 0.42706 X4 -2.77294 0.00001 0.00000 -0.00298 -0.00400 -2.77695 Y4 5.13654 -0.00002 0.00000 0.01009 0.01024 5.14678 Z4 -0.00982 0.00000 0.00000 0.01176 0.01388 0.00406 X5 1.33089 -0.00001 0.00000 -0.01157 -0.01290 1.31799 Y5 3.26733 -0.00001 0.00000 -0.01232 -0.01122 3.25610 Z5 -2.73960 0.00001 0.00000 0.00291 0.00393 -2.73567 X6 2.89591 -0.00001 0.00000 -0.01343 -0.01496 2.88094 Y6 2.19967 0.00001 0.00000 -0.02286 -0.02111 2.17856 Z6 -4.60371 -0.00002 0.00000 0.00570 0.00616 -4.59755 X7 3.12077 0.00000 0.00000 -0.00940 -0.01050 3.11027 Y7 3.80778 0.00001 0.00000 -0.01561 -0.01533 3.79245 Z7 -0.54637 0.00000 0.00000 0.00259 0.00361 -0.54276 X8 4.89480 0.00001 0.00000 -0.01099 -0.01214 4.88266 Y8 1.81527 0.00000 0.00000 -0.01740 -0.01704 1.79822 Z8 -0.82981 -0.00002 0.00000 0.00433 0.00444 -0.82537 X9 1.87896 -0.00001 0.00000 -0.00700 -0.00783 1.87113 Y9 3.92871 -0.00002 0.00000 -0.01086 -0.01151 3.91721 Z9 2.04155 0.00001 0.00000 0.00283 0.00403 2.04558 X10 -0.27945 0.00001 0.00000 -0.01090 -0.01171 -0.29115 Y10 2.35207 0.00001 0.00000 -0.00461 -0.00535 2.34672 Z10 2.35565 0.00001 0.00000 0.00336 0.00421 2.35986 X11 -4.66445 0.00000 0.00000 -0.00737 -0.00797 -4.67242 Y11 6.42811 0.00000 0.00000 0.01392 0.01265 6.44076 Z11 3.95975 0.00000 0.00000 0.00583 0.00863 3.96837 X12 -6.57451 0.00000 0.00000 0.00214 0.00111 -6.57340 Y12 7.54386 0.00000 0.00000 0.01693 0.01723 7.56109 Z12 -0.29324 0.00000 0.00000 0.00051 0.00391 -0.28933 X13 -5.12424 -0.00001 0.00000 -0.00474 -0.00562 -5.12986 Y13 5.61672 0.00000 0.00000 0.01563 0.01536 5.63208 Z13 1.23530 0.00001 0.00000 0.00515 0.00769 1.24299 X14 5.27714 0.00002 0.00000 -0.01176 -0.01319 5.26395 Y14 1.57127 -0.00001 0.00000 -0.01675 -0.01544 1.55583 Z14 -3.47195 0.00005 0.00000 0.00430 0.00428 -3.46767 X15 7.28879 -0.00001 0.00000 -0.01403 -0.01553 7.27325 Y15 3.41502 0.00000 0.00000 -0.01363 -0.01200 3.40302 Z15 -4.40246 0.00000 0.00000 0.00326 0.00371 -4.39875 X16 5.91665 0.00000 0.00000 -0.00595 -0.00748 5.90918 Y16 -1.13212 0.00001 0.00000 -0.01559 -0.01404 -1.14616 Z16 -4.13460 -0.00001 0.00000 0.00523 0.00417 -4.13043 X17 -5.10862 0.00000 0.00000 -0.02070 -0.02179 -5.13041 Y17 -0.16480 0.00000 0.00000 0.01484 0.01503 -0.14976 Z17 -0.04445 0.00000 0.00000 0.00982 0.01027 -0.03418 X18 -4.35984 0.00000 0.00000 -0.02102 -0.02176 -4.38161 Y18 0.60864 0.00000 0.00000 0.01923 0.01825 0.62689 Z18 3.16631 0.00000 0.00000 0.00966 0.01031 3.17662 X19 0.48227 0.00000 0.00000 0.00153 0.00015 0.48241 Y19 5.00395 0.00000 0.00000 -0.00713 -0.00577 4.99818 Z19 -3.46427 0.00000 0.00000 -0.00048 0.00125 -3.46302 X20 4.07176 0.00000 0.00000 -0.00653 -0.00763 4.06413 Y20 5.62622 0.00000 0.00000 -0.01717 -0.01680 5.60942 Z20 -0.83947 0.00000 0.00000 0.00104 0.00262 -0.83685 X21 3.22851 0.00000 0.00000 -0.00751 -0.00819 3.22032 Y21 3.35490 0.00000 0.00000 -0.01306 -0.01425 3.34065 Z21 3.48520 0.00001 0.00000 0.00256 0.00340 3.48860 X22 1.32602 0.00000 0.00000 -0.00148 -0.00224 1.32378 Y22 5.88870 0.00000 0.00000 -0.00916 -0.00993 5.87877 Z22 2.38953 0.00000 0.00000 0.00239 0.00436 2.39389 X23 -3.57378 0.00000 0.00000 -0.00468 -0.00525 -3.57903 Y23 8.17909 0.00000 0.00000 0.01215 0.01086 8.18995 Z23 3.99703 0.00000 0.00000 0.00767 0.01099 4.00801 X24 -3.61076 0.00000 0.00000 -0.00974 -0.01025 -3.62101 Y24 4.97794 0.00000 0.00000 0.01167 0.01003 4.98797 Z24 4.97947 0.00000 0.00000 0.00531 0.00747 4.98694 X25 -6.46865 0.00000 0.00000 -0.00766 -0.00815 -6.47680 Y25 6.74449 0.00000 0.00000 0.01526 0.01368 6.75817 Z25 4.90879 0.00000 0.00000 0.00470 0.00779 4.91658 X26 -5.56132 0.00000 0.00000 0.00451 0.00351 -5.55781 Y26 9.33973 0.00000 0.00000 0.01548 0.01578 9.35550 Z26 -0.31896 0.00000 0.00000 0.00058 0.00452 -0.31444 X27 -8.43480 0.00000 0.00000 0.00044 -0.00050 -8.43529 Y27 7.84599 0.00000 0.00000 0.01961 0.01964 7.86563 Z27 0.54406 0.00000 0.00000 -0.00421 -0.00051 0.54355 X28 -6.79725 0.00000 0.00000 0.00581 0.00457 -6.79268 Y28 6.85475 0.00000 0.00000 0.01430 0.01530 6.87005 Z28 -2.22278 0.00000 0.00000 0.00096 0.00413 -2.21865 X29 7.44028 0.00001 0.00000 -0.01298 -0.01470 7.42559 Y29 3.30043 0.00000 0.00000 -0.01449 -0.01213 3.28830 Z29 -6.45659 0.00000 0.00000 0.00335 0.00374 -6.45285 X30 9.11669 0.00000 0.00000 -0.01323 -0.01466 9.10203 Y30 2.93415 0.00000 0.00000 -0.01015 -0.00884 2.92530 Z30 -3.57363 0.00000 0.00000 0.00376 0.00385 -3.56978 X31 6.81784 0.00000 0.00000 -0.01606 -0.01749 6.80035 Y31 5.35858 0.00000 0.00000 -0.01363 -0.01218 5.34640 Z31 -3.89916 0.00000 0.00000 0.00146 0.00266 -3.89651 X32 6.23893 0.00000 0.00000 -0.00587 -0.00761 6.23133 Y32 -1.27717 0.00000 0.00000 -0.01587 -0.01360 -1.29077 Z32 -6.16717 0.00000 0.00000 0.00527 0.00413 -6.16305 X33 4.33915 0.00000 0.00000 -0.00348 -0.00497 4.33417 Y33 -2.34574 -0.00001 0.00000 -0.01865 -0.01728 -2.36302 Z33 -3.62031 0.00001 0.00000 0.00620 0.00486 -3.61544 X34 7.62119 0.00000 0.00000 -0.00397 -0.00541 7.61578 Y34 -1.73663 0.00000 0.00000 -0.01088 -0.00972 -1.74635 Z34 -3.14690 0.00000 0.00000 0.00487 0.00341 -3.14349 X35 -0.61353 -0.00512 0.00000 -0.04101 -0.04230 -0.65583 Y35 -1.13018 0.00690 0.00000 -0.00615 -0.00536 -1.13554 Z35 -1.85410 -0.00598 0.00000 0.00494 0.00456 -1.84954 X36 -0.99856 -0.00002 0.00000 0.00926 0.00826 -0.99030 Y36 -3.72698 -0.00028 0.00000 0.06525 0.06495 -3.66203 Z36 1.25559 0.00034 0.00000 -0.06575 -0.06700 1.18858 X37 1.44647 0.00516 0.00000 0.03954 0.03845 1.48492 Y37 -3.79225 -0.00668 0.00000 -0.05324 -0.05330 -3.84554 Z37 0.40466 0.00566 0.00000 0.01285 0.01127 0.41593 X38 -0.91865 0.00000 0.00000 -0.03212 -0.03340 -0.95205 Y38 1.57996 0.00004 0.00000 0.00628 0.00714 1.58710 Z38 -2.02175 -0.00004 0.00000 -0.00502 -0.00437 -2.02612 X39 -2.41404 0.00001 0.00000 -0.04787 -0.04935 -2.46339 Y39 1.01134 0.00000 0.00000 0.05837 0.05994 1.07128 Z39 -3.94096 0.00002 0.00000 -0.00002 0.00059 -3.94037 X40 -1.36700 0.00000 0.00000 -0.00429 -0.00510 -1.37210 Y40 -2.74881 0.00001 0.00000 0.11725 0.11633 -2.63249 Z40 3.02069 -0.00001 0.00000 -0.09857 -0.09941 2.92128 X41 -3.13978 0.00000 0.00000 0.01325 0.01213 -3.12766 Y41 -5.09388 -0.00001 0.00000 0.02345 0.02355 -5.07033 Z41 0.19969 -0.00002 0.00000 -0.03452 -0.03606 0.16363 X42 -3.07880 0.00000 0.00000 0.00985 0.00846 -3.07034 Y42 -6.23910 0.00001 0.00000 0.00436 0.00531 -6.23378 Z42 -2.18780 0.00000 0.00000 -0.02360 -0.02557 -2.21336 X43 -5.34693 0.00000 0.00000 0.02403 0.02305 -5.32387 Y43 -5.27550 0.00000 0.00000 0.02060 0.02019 -5.25531 Z43 1.64679 0.00000 0.00000 -0.02046 -0.02184 1.62495 X44 -5.17143 -0.00001 0.00000 0.01226 0.01076 -5.16067 Y44 -7.52572 0.00000 0.00000 -0.01405 -0.01275 -7.53847 Z44 -3.08963 0.00000 0.00000 -0.00430 -0.00653 -3.09615 X45 -1.40968 0.00000 0.00000 0.00228 0.00077 -1.40891 Y45 -6.08641 0.00000 0.00000 0.01175 0.01311 -6.07330 Z45 -3.36158 0.00000 0.00000 -0.03358 -0.03567 -3.39724 X46 -7.43648 0.00000 0.00000 0.02668 0.02559 -7.41088 Y46 -6.57974 0.00000 0.00000 0.00097 0.00091 -6.57883 Z46 0.74642 0.00000 0.00000 -0.00065 -0.00229 0.74412 X47 -5.41581 0.00000 0.00000 0.02657 0.02579 -5.39002 Y47 -4.38885 0.00000 0.00000 0.03269 0.03161 -4.35723 Z47 3.49391 0.00000 0.00000 -0.02613 -0.02718 3.46673 X48 -7.35321 0.00001 0.00000 0.01976 0.01841 -7.33479 Y48 -7.70480 0.00000 0.00000 -0.01387 -0.01308 -7.71788 Z48 -1.62564 -0.00001 0.00000 0.00648 0.00441 -1.62123 X49 -5.10954 0.00000 0.00000 0.00735 0.00565 -5.10389 Y49 -8.39211 0.00000 0.00000 -0.02415 -0.02218 -8.41430 Z49 -4.94405 0.00000 0.00000 0.00028 -0.00227 -4.94632 X50 -9.12938 0.00000 0.00000 0.03263 0.03167 -9.09771 Y50 -6.70926 0.00000 0.00000 0.00071 0.00025 -6.70901 Z50 1.89077 0.00000 0.00000 0.00840 0.00689 1.89766 X51 -8.98466 0.00000 0.00000 0.01972 0.01829 -8.96637 Y51 -8.71662 0.00000 0.00000 -0.02309 -0.02202 -8.73864 Z51 -2.33942 0.00000 0.00000 0.01951 0.01725 -2.32217 X52 1.86553 0.00000 0.00000 0.03674 0.03546 1.90100 Y52 -4.90717 0.00000 0.00000 -0.08953 -0.08899 -4.99615 Z52 -1.26142 0.00000 0.00000 0.03560 0.03356 -1.22786 X53 3.64422 0.00001 0.00000 0.02298 0.02206 3.66628 Y53 -3.13441 0.00000 0.00000 -0.03246 -0.03310 -3.16751 Z53 1.95440 0.00000 0.00000 0.00965 0.00809 1.96249 X54 5.98744 -0.00001 0.00000 0.03065 0.02965 6.01709 Y54 -4.15374 0.00000 0.00000 -0.01984 -0.02027 -4.17401 Z54 1.28107 0.00000 0.00000 0.01354 0.01137 1.29244 X55 3.48389 -0.00001 0.00000 0.00966 0.00899 3.49289 Y55 -1.70166 0.00000 0.00000 -0.02027 -0.02171 -1.72337 Z55 4.17137 -0.00001 0.00000 0.00264 0.00162 4.17299 X56 8.12063 0.00000 0.00000 0.02536 0.02452 8.14514 Y56 -3.72011 0.00000 0.00000 -0.00064 -0.00162 -3.72173 Z56 2.74344 0.00000 0.00000 0.01346 0.01123 2.75467 X57 6.13492 0.00000 0.00000 0.03705 0.03586 6.17078 Y57 -5.31131 0.00000 0.00000 -0.02349 -0.02330 -5.33461 Z57 -0.40265 0.00000 0.00000 0.01677 0.01417 -0.38848 X58 5.61520 0.00000 0.00000 0.00560 0.00508 5.62029 Y58 -1.25774 0.00000 0.00000 -0.00091 -0.00290 -1.26064 Z58 5.62613 0.00001 0.00000 0.00109 0.00002 5.62615 X59 1.69813 0.00000 0.00000 0.00482 0.00421 1.70235 Y59 -0.87961 0.00000 0.00000 -0.02715 -0.02877 -0.90838 Z59 4.73323 0.00000 0.00000 -0.00250 -0.00304 4.73019 X60 7.94462 0.00000 0.00000 0.01154 0.01094 7.95557 Y60 -2.25532 0.00000 0.00000 0.00743 0.00567 -2.24965 Z60 4.91584 0.00000 0.00000 0.00715 0.00548 4.92132 X61 9.91830 0.00000 0.00000 0.03094 0.03002 9.94833 Y61 -4.52776 0.00000 0.00000 0.00855 0.00775 -4.52001 Z61 2.18574 0.00000 0.00000 0.01933 0.01663 2.20237 X62 5.46110 0.00000 0.00000 -0.00105 -0.00138 5.45972 Y62 -0.12566 0.00000 0.00000 0.00567 0.00307 -0.12259 Z62 7.32664 0.00000 0.00000 -0.00413 -0.00477 7.32188 X63 9.60698 0.00000 0.00000 0.00767 0.00720 9.61417 Y63 -1.90259 0.00000 0.00000 0.02059 0.01840 -1.88420 Z63 6.05943 0.00000 0.00000 0.00849 0.00678 6.06622 Item Value Threshold Converged? Maximum Force 0.006905 0.000450 NO RMS Force 0.001062 0.000300 NO Maximum Displacement 0.116325 0.001800 NO RMS Displacement 0.021776 0.001200 NO Predicted change in Energy=-6.173659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.435356 -0.676569 0.666285 2 8 0 3.425036 -1.684168 0.596987 3 6 0 1.139294 -1.365143 0.224325 4 8 0 1.517248 -2.696480 -0.002837 5 6 0 -0.663981 -1.730650 -1.454734 6 8 0 -1.498896 -1.172340 -2.440208 7 6 0 -1.609870 -2.035200 -0.297475 8 8 0 -2.566313 -0.996525 -0.445997 9 6 0 -0.956286 -2.093710 1.073579 10 8 0 0.172369 -1.242669 1.245236 11 6 0 2.527544 -3.369649 2.095250 12 6 0 3.549331 -3.937136 -0.157236 13 6 0 2.765242 -2.932860 0.654968 14 6 0 -2.767073 -0.867496 -1.844314 15 6 0 -3.811377 -1.862444 -2.342629 16 6 0 -3.133433 0.557047 -2.191393 17 1 0 2.711909 0.128388 -0.011334 18 1 0 2.319145 -0.295048 1.685499 19 1 0 -0.204347 -2.643172 -1.841434 20 1 0 -2.096830 -3.005152 -0.457315 21 1 0 -1.677429 -1.803950 1.836416 22 1 0 -0.648389 -3.126909 1.255355 23 1 0 1.965697 -4.305627 2.111948 24 1 0 1.956111 -2.612734 2.635307 25 1 0 3.484074 -3.521947 2.598795 26 1 0 3.029163 -4.896190 -0.174779 27 1 0 4.536311 -4.081884 0.285375 28 1 0 3.661152 -3.566194 -1.176759 29 1 0 -3.890512 -1.799766 -3.429605 30 1 0 -4.784557 -1.628533 -1.905505 31 1 0 -3.543238 -2.886989 -2.079456 32 1 0 -3.302729 0.633881 -3.267172 33 1 0 -2.312375 1.215043 -1.914862 34 1 0 -4.043341 0.856658 -1.670318 35 8 0 0.337305 0.610274 -0.976053 36 6 0 0.486359 1.945125 0.636233 37 6 0 -0.824042 2.019883 0.224511 38 6 0 0.520252 -0.827118 -1.073610 39 8 0 1.317345 -0.536576 -2.083800 40 1 0 0.696039 1.401150 1.551916 41 6 0 1.605042 2.712358 0.098905 42 6 0 1.566567 3.331354 -1.157089 43 6 0 2.763449 2.828746 0.875302 44 6 0 2.661175 4.043078 -1.619420 45 1 0 0.690526 3.232565 -1.785951 46 6 0 3.856123 3.550397 0.414037 47 1 0 2.804728 2.351135 1.848524 48 6 0 3.807934 4.156286 -0.835859 49 1 0 2.625075 4.509019 -2.597104 50 1 0 4.745927 3.633447 1.026826 51 1 0 4.662309 4.713107 -1.203017 52 1 0 -1.053126 2.627436 -0.643972 53 6 0 -1.973631 1.637733 1.039009 54 6 0 -3.226194 2.148946 0.683099 55 6 0 -1.870852 0.871615 2.206586 56 6 0 -4.349629 1.886892 1.453413 57 1 0 -3.316500 2.764350 -0.204681 58 6 0 -2.993827 0.604054 2.972083 59 1 0 -0.916408 0.456575 2.502379 60 6 0 -4.237966 1.106218 2.597758 61 1 0 -5.310611 2.292964 1.160166 62 1 0 -2.900116 0.000621 3.867742 63 1 0 -5.113454 0.895113 3.200889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1567013 0.1301239 0.0980620 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3831.4020191952 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3831.3365229078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.59D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001235 0.001302 -0.009004 Ang= -1.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43594032. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3789. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 3789 2148. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3789. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3519 2080. Error on total polarization charges = 0.01520 SCF Done: E(RwB97XD) = -1535.14510922 A.U. after 14 cycles NFock= 14 Conv=0.48D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014328 -0.000022713 -0.000004146 2 8 -0.000058617 0.000009229 0.000035160 3 6 -0.000058828 0.000052458 -0.000042990 4 8 -0.000012606 -0.000006441 0.000081277 5 6 -0.000079221 -0.000044715 0.000007233 6 8 -0.000043016 -0.000021418 -0.000016384 7 6 -0.000030773 -0.000010998 0.000015624 8 8 -0.000016226 -0.000124817 0.000004306 9 6 -0.000033722 -0.000037903 0.000020432 10 8 -0.000032111 -0.000056266 0.000044603 11 6 -0.000022945 0.000021106 0.000025387 12 6 -0.000006031 0.000033183 0.000017569 13 6 0.000027964 0.000054650 0.000012921 14 6 -0.000029122 -0.000018390 0.000017680 15 6 -0.000043896 -0.000021303 0.000016248 16 6 0.000003667 -0.000013301 0.000006502 17 1 -0.000068699 0.000064853 0.000004726 18 1 -0.000043784 0.000015502 0.000020227 19 1 0.000018646 -0.000028950 0.000002963 20 1 -0.000003284 -0.000040979 0.000010596 21 1 -0.000019536 -0.000041178 0.000008786 22 1 -0.000000083 -0.000018632 0.000007900 23 1 -0.000013186 0.000020591 0.000020773 24 1 -0.000020310 0.000019842 0.000016582 25 1 -0.000019616 0.000028995 0.000018136 26 1 0.000007346 0.000030384 0.000010069 27 1 0.000000145 0.000041761 -0.000003934 28 1 0.000009279 0.000028921 0.000011402 29 1 -0.000031169 -0.000025104 0.000006598 30 1 -0.000029301 -0.000013122 0.000009500 31 1 -0.000036535 -0.000031020 0.000000644 32 1 -0.000013062 -0.000028750 0.000013012 33 1 0.000012455 -0.000013848 0.000016681 34 1 -0.000014018 -0.000015454 -0.000007112 35 8 -0.002216328 0.002709142 -0.002553055 36 6 0.001245510 0.000586949 -0.000980341 37 6 0.001394324 -0.003300017 0.003656998 38 6 -0.000424860 -0.000017308 -0.000288464 39 8 -0.000043442 0.000508609 0.000115526 40 1 0.000173104 0.000181802 -0.000444783 41 6 -0.000009869 -0.000046153 0.000069845 42 6 0.000022132 0.000031150 -0.000054325 43 6 0.000025512 -0.000030109 -0.000068410 44 6 0.000028810 0.000005696 0.000007325 45 1 -0.000002982 0.000009273 -0.000053212 46 6 0.000089680 0.000042323 -0.000012127 47 1 0.000050318 0.000029621 -0.000066814 48 6 0.000053249 -0.000028581 -0.000002326 49 1 0.000022180 -0.000043234 0.000005985 50 1 0.000074763 0.000001709 0.000008746 51 1 0.000062168 -0.000041048 0.000046605 52 1 -0.000080780 -0.000118229 0.000234774 53 6 -0.000145876 -0.000144405 -0.000149201 54 6 0.000187042 -0.000050672 0.000015040 55 6 0.000018434 0.000018420 0.000055068 56 6 0.000058773 -0.000011034 -0.000017597 57 1 0.000077445 -0.000045204 0.000042215 58 6 -0.000035470 0.000003328 0.000009271 59 1 0.000016691 -0.000103194 0.000001687 60 6 0.000001297 0.000000668 -0.000007179 61 1 0.000049506 0.000025715 0.000038508 62 1 -0.000006634 0.000000935 -0.000023309 63 1 0.000001172 0.000037675 0.000004579 ------------------------------------------------------------------- Cartesian Forces: Max 0.003656998 RMS 0.000509213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.12945 0.00012 0.00033 0.00038 0.00041 Eigenvalues --- 0.00046 0.00061 0.00074 0.00106 0.00122 Eigenvalues --- 0.00161 0.00178 0.00189 0.00236 0.00283 Eigenvalues --- 0.00310 0.00343 0.00394 0.00435 0.00573 Eigenvalues --- 0.00673 0.00723 0.00832 0.00893 0.00948 Eigenvalues --- 0.01099 0.01137 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01860 0.01935 0.01995 0.02436 Eigenvalues --- 0.02533 0.02782 0.02975 0.03185 0.03203 Eigenvalues --- 0.03266 0.03371 0.03489 0.03659 0.03866 Eigenvalues --- 0.04239 0.04826 0.05092 0.05107 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05561 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06215 Eigenvalues --- 0.06336 0.06462 0.06503 0.06778 0.06879 Eigenvalues --- 0.07187 0.07483 0.07551 0.07752 0.07906 Eigenvalues --- 0.08230 0.08493 0.08774 0.09378 0.09603 Eigenvalues --- 0.09752 0.09873 0.10303 0.10333 0.10400 Eigenvalues --- 0.10513 0.10605 0.10671 0.11345 0.11652 Eigenvalues --- 0.11761 0.11793 0.12253 0.12569 0.12926 Eigenvalues --- 0.13205 0.13719 0.14794 0.14879 0.15708 Eigenvalues --- 0.16033 0.17495 0.17867 0.18391 0.18614 Eigenvalues --- 0.18649 0.19353 0.20019 0.20581 0.20648 Eigenvalues --- 0.20698 0.21305 0.21960 0.22081 0.22414 Eigenvalues --- 0.22800 0.23554 0.24649 0.24925 0.25560 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33047 Eigenvalues --- 0.34255 0.36905 0.37669 0.37873 0.40476 Eigenvalues --- 0.40959 0.43132 0.44622 0.45141 0.45961 Eigenvalues --- 0.48363 0.50926 0.54338 0.56066 0.56845 Eigenvalues --- 0.56863 0.58131 0.60593 0.62343 0.63189 Eigenvalues --- 0.64244 0.66843 0.68548 0.68666 0.70086 Eigenvalues --- 0.71952 0.74988 0.75139 0.76091 0.78533 Eigenvalues --- 0.79128 0.79419 0.79659 0.80691 0.80930 Eigenvalues --- 0.82915 0.83718 0.84374 0.85058 0.85279 Eigenvalues --- 0.85826 0.86231 0.86715 0.87081 0.87973 Eigenvalues --- 0.89497 0.90007 0.91377 0.93192 0.94526 Eigenvalues --- 0.98176 1.01983 1.02450 1.03837 1.10732 Eigenvalues --- 1.10868 1.13463 1.13979 1.25059 1.30444 Eigenvalues --- 1.30644 1.30773 1.33085 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.60180 -0.45251 0.33170 0.32349 0.20049 Y37 Z36 Z37 Z38 X38 1 0.17944 -0.16367 -0.15111 -0.13544 -0.13474 RFO step: Lambda0=1.322228709D-04 Lambda=-1.59087022D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 TrRot= -0.000927 0.000128 -0.000364 -1.391581 0.000326 1.391613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.58353 0.00001 0.00000 -0.02102 -0.02192 -4.60545 Y1 1.35771 -0.00002 0.00000 0.01775 0.01733 1.37504 Z1 1.25236 0.00000 0.00000 0.00533 0.00567 1.25804 X2 -6.41878 -0.00006 0.00000 -0.01272 -0.01368 -6.43247 Y2 3.29563 0.00001 0.00000 0.02469 0.02425 3.31988 Z2 1.12303 0.00004 0.00000 0.00159 0.00267 1.12569 X3 -2.10925 -0.00006 0.00000 -0.01499 -0.01597 -2.12522 Y3 2.61711 0.00005 0.00000 0.00696 0.00689 2.62400 Z3 0.42706 -0.00004 0.00000 0.00555 0.00615 0.43321 X4 -2.77695 -0.00001 0.00000 -0.00228 -0.00337 -2.78031 Y4 5.14678 -0.00001 0.00000 0.01101 0.01104 5.15782 Z4 0.00406 0.00008 0.00000 0.01146 0.01292 0.01698 X5 1.31799 -0.00008 0.00000 -0.01225 -0.01343 1.30455 Y5 3.25610 -0.00004 0.00000 -0.00608 -0.00504 3.25107 Z5 -2.73567 0.00001 0.00000 0.00290 0.00350 -2.73217 X6 2.88094 -0.00004 0.00000 -0.01788 -0.01914 2.86180 Y6 2.17856 -0.00002 0.00000 -0.01902 -0.01733 2.16123 Z6 -4.59755 -0.00002 0.00000 0.00510 0.00526 -4.59229 X7 3.11027 -0.00003 0.00000 -0.01009 -0.01117 3.09910 Y7 3.79245 -0.00001 0.00000 -0.01607 -0.01567 3.77678 Z7 -0.54276 0.00002 0.00000 0.00472 0.00539 -0.53737 X8 4.88266 -0.00002 0.00000 -0.01756 -0.01859 4.86407 Y8 1.79822 -0.00012 0.00000 -0.02243 -0.02189 1.77634 Z8 -0.82537 0.00000 0.00000 0.00378 0.00370 -0.82167 X9 1.87113 -0.00003 0.00000 -0.00869 -0.00962 1.86151 Y9 3.91721 -0.00004 0.00000 -0.01381 -0.01428 3.90292 Z9 2.04558 0.00002 0.00000 0.00500 0.00578 2.05136 X10 -0.29115 -0.00003 0.00000 -0.01412 -0.01498 -0.30613 Y10 2.34672 -0.00006 0.00000 -0.00672 -0.00736 2.33936 Z10 2.35986 0.00004 0.00000 0.00331 0.00371 2.36357 X11 -4.67242 -0.00002 0.00000 -0.00621 -0.00711 -4.67954 Y11 6.44076 0.00002 0.00000 0.01588 0.01458 6.45535 Z11 3.96837 0.00003 0.00000 0.00738 0.00935 3.97773 X12 -6.57340 -0.00001 0.00000 0.00654 0.00535 -6.56804 Y12 7.56109 0.00003 0.00000 0.02475 0.02476 7.58585 Z12 -0.28933 0.00002 0.00000 0.00321 0.00566 -0.28368 X13 -5.12986 0.00003 0.00000 -0.00369 -0.00472 -5.13458 Y13 5.63208 0.00005 0.00000 0.01943 0.01900 5.65108 Z13 1.24299 0.00001 0.00000 0.00607 0.00781 1.25080 X14 5.26395 -0.00003 0.00000 -0.01733 -0.01850 5.24544 Y14 1.55583 -0.00002 0.00000 -0.01967 -0.01827 1.53756 Z14 -3.46767 0.00002 0.00000 0.00382 0.00365 -3.46402 X15 7.27325 -0.00004 0.00000 -0.01738 -0.01867 7.25458 Y15 3.40302 -0.00002 0.00000 -0.01885 -0.01709 3.38593 Z15 -4.39875 0.00002 0.00000 0.00446 0.00476 -4.39399 X16 5.90918 0.00000 0.00000 -0.01564 -0.01677 5.89240 Y16 -1.14616 -0.00001 0.00000 -0.01899 -0.01735 -1.16351 Z16 -4.13043 0.00001 0.00000 0.00305 0.00197 -4.12845 X17 -5.13041 -0.00007 0.00000 -0.02734 -0.02827 -5.15867 Y17 -0.14976 0.00006 0.00000 0.01820 0.01818 -0.13159 Z17 -0.03418 0.00000 0.00000 0.00749 0.00739 -0.02679 X18 -4.38161 -0.00004 0.00000 -0.02566 -0.02642 -4.40803 Y18 0.62689 0.00002 0.00000 0.02026 0.01923 0.64612 Z18 3.17662 0.00002 0.00000 0.00686 0.00696 3.18359 X19 0.48241 0.00002 0.00000 0.00060 -0.00068 0.48173 Y19 4.99818 -0.00003 0.00000 -0.00040 0.00085 4.99903 Z19 -3.46302 0.00000 0.00000 0.00143 0.00264 -3.46037 X20 4.06413 0.00000 0.00000 -0.00312 -0.00427 4.05986 Y20 5.60942 -0.00004 0.00000 -0.01948 -0.01896 5.59046 Z20 -0.83685 0.00001 0.00000 0.00683 0.00802 -0.82883 X21 3.22032 -0.00002 0.00000 -0.01027 -0.01110 3.20922 Y21 3.34065 -0.00004 0.00000 -0.02007 -0.02096 3.31968 Z21 3.48860 0.00001 0.00000 0.00391 0.00442 3.49302 X22 1.32378 0.00000 0.00000 -0.00178 -0.00275 1.32103 Y22 5.87877 -0.00002 0.00000 -0.01234 -0.01294 5.86583 Z22 2.39389 0.00001 0.00000 0.00730 0.00874 2.40262 X23 -3.57903 -0.00001 0.00000 -0.00144 -0.00239 -3.58142 Y23 8.18995 0.00002 0.00000 0.01279 0.01152 8.20147 Z23 4.00801 0.00002 0.00000 0.01065 0.01312 4.02114 X24 -3.62101 -0.00002 0.00000 -0.01185 -0.01264 -3.63365 Y24 4.98797 0.00002 0.00000 0.01211 0.01053 4.99850 Z24 4.98694 0.00002 0.00000 0.00796 0.00940 4.99635 X25 -6.47680 -0.00002 0.00000 -0.00690 -0.00775 -6.48456 Y25 6.75817 0.00003 0.00000 0.01990 0.01824 6.77641 Z25 4.91658 0.00002 0.00000 0.00472 0.00690 4.92348 X26 -5.55781 0.00001 0.00000 0.01220 0.01096 -5.54686 Y26 9.35550 0.00003 0.00000 0.02152 0.02157 9.37708 Z26 -0.31444 0.00001 0.00000 0.00558 0.00854 -0.30590 X27 -8.43529 0.00000 0.00000 0.00550 0.00435 -8.43094 Y27 7.86563 0.00004 0.00000 0.03026 0.02995 7.89558 Z27 0.54355 0.00000 0.00000 -0.00109 0.00157 0.54512 X28 -6.79268 0.00001 0.00000 0.00873 0.00746 -6.78522 Y28 6.87005 0.00003 0.00000 0.02523 0.02585 6.89590 Z28 -2.21865 0.00001 0.00000 0.00277 0.00501 -2.21364 X29 7.42559 -0.00003 0.00000 -0.01574 -0.01715 7.40844 Y29 3.28830 -0.00003 0.00000 -0.02032 -0.01789 3.27041 Z29 -6.45285 0.00001 0.00000 0.00467 0.00492 -6.44793 X30 9.10203 -0.00003 0.00000 -0.01768 -0.01891 9.08312 Y30 2.92530 -0.00001 0.00000 -0.01707 -0.01552 2.90979 Z30 -3.56978 0.00001 0.00000 0.00616 0.00620 -3.56358 X31 6.80035 -0.00004 0.00000 -0.01838 -0.01970 6.78065 Y31 5.34640 -0.00003 0.00000 -0.01851 -0.01692 5.32948 Z31 -3.89651 0.00000 0.00000 0.00203 0.00298 -3.89353 X32 6.23133 -0.00001 0.00000 -0.01844 -0.01968 6.21164 Y32 -1.29077 -0.00003 0.00000 -0.01939 -0.01709 -1.30786 Z32 -6.16305 0.00001 0.00000 0.00268 0.00154 -6.16150 X33 4.33417 0.00001 0.00000 -0.01273 -0.01379 4.32038 Y33 -2.36302 -0.00001 0.00000 -0.02128 -0.01986 -2.38287 Z33 -3.61544 0.00002 0.00000 0.00672 0.00534 -3.61011 X34 7.61578 -0.00001 0.00000 -0.01284 -0.01389 7.60189 Y34 -1.74635 -0.00002 0.00000 -0.01572 -0.01434 -1.76069 Z34 -3.14349 -0.00001 0.00000 0.00030 -0.00107 -3.14456 X35 -0.65583 -0.00222 0.00000 -0.03605 -0.03705 -0.69288 Y35 -1.13554 0.00271 0.00000 0.00586 0.00657 -1.12897 Z35 -1.84954 -0.00255 0.00000 -0.01531 -0.01600 -1.86554 X36 -0.99030 0.00125 0.00000 0.01308 0.01234 -0.97796 Y36 -3.66203 0.00059 0.00000 0.06018 0.05991 -3.60212 Z36 1.18858 -0.00098 0.00000 -0.05852 -0.05998 1.12860 X37 1.48492 0.00139 0.00000 0.03126 0.03048 1.51540 Y37 -3.84554 -0.00330 0.00000 -0.04479 -0.04475 -3.89029 Z37 0.41593 0.00366 0.00000 0.01254 0.01085 0.42677 X38 -0.95205 -0.00042 0.00000 -0.02449 -0.02559 -0.97764 Y38 1.58710 -0.00002 0.00000 0.00882 0.00957 1.59667 Z38 -2.02612 -0.00029 0.00000 -0.00011 0.00010 -2.02602 X39 -2.46339 -0.00004 0.00000 -0.03299 -0.03418 -2.49757 Y39 1.07128 0.00051 0.00000 0.02873 0.03004 1.10132 Z39 -3.94037 0.00012 0.00000 0.00164 0.00177 -3.93860 X40 -1.37210 0.00017 0.00000 -0.00113 -0.00181 -1.37391 Y40 -2.63249 0.00018 0.00000 0.11259 0.11177 -2.52071 Z40 2.92128 -0.00044 0.00000 -0.09246 -0.09355 2.82772 X41 -3.12766 -0.00001 0.00000 0.01460 0.01384 -3.11382 Y41 -5.07033 -0.00005 0.00000 0.02732 0.02731 -5.04303 Z41 0.16363 0.00007 0.00000 -0.03566 -0.03746 0.12617 X42 -3.07034 0.00002 0.00000 0.01187 0.01100 -3.05934 Y42 -6.23378 0.00003 0.00000 0.00984 0.01059 -6.22320 Z42 -2.21336 -0.00005 0.00000 -0.02561 -0.02779 -2.24115 X43 -5.32387 0.00003 0.00000 0.02531 0.02464 -5.29923 Y43 -5.25531 -0.00003 0.00000 0.02095 0.02040 -5.23491 Z43 1.62495 -0.00007 0.00000 -0.02313 -0.02487 1.60008 X44 -5.16067 0.00003 0.00000 0.01748 0.01661 -5.14406 Y44 -7.53847 0.00001 0.00000 -0.01500 -0.01404 -7.55251 Z44 -3.09615 0.00001 0.00000 -0.00507 -0.00756 -3.10371 X45 -1.40891 0.00000 0.00000 0.00370 0.00276 -1.40615 Y45 -6.07330 0.00001 0.00000 0.01911 0.02030 -6.05300 Z45 -3.39724 -0.00005 0.00000 -0.03644 -0.03867 -3.43591 X46 -7.41088 0.00009 0.00000 0.03059 0.02991 -7.38097 Y46 -6.57883 0.00004 0.00000 -0.00335 -0.00369 -6.58252 Z46 0.74412 -0.00001 0.00000 -0.00229 -0.00434 0.73979 X47 -5.39002 0.00005 0.00000 0.02705 0.02646 -5.36356 Y47 -4.35723 0.00003 0.00000 0.03355 0.03240 -4.32483 Z47 3.46673 -0.00007 0.00000 -0.02912 -0.03056 3.43617 X48 -7.33479 0.00005 0.00000 0.02611 0.02534 -7.30946 Y48 -7.71788 -0.00003 0.00000 -0.02118 -0.02077 -7.73864 Z48 -1.62123 0.00000 0.00000 0.00649 0.00407 -1.61716 X49 -5.10389 0.00002 0.00000 0.01503 0.01408 -5.08981 Y49 -8.41430 -0.00004 0.00000 -0.02721 -0.02566 -8.43995 Z49 -4.94632 0.00001 0.00000 0.00046 -0.00231 -4.94863 X50 -9.09771 0.00007 0.00000 0.03768 0.03707 -9.06064 Y50 -6.70901 0.00000 0.00000 -0.00680 -0.00757 -6.71658 Z50 1.89766 0.00001 0.00000 0.00800 0.00601 1.90367 X51 -8.96637 0.00006 0.00000 0.02967 0.02889 -8.93748 Y51 -8.73864 -0.00004 0.00000 -0.03785 -0.03726 -8.77591 Z51 -2.32217 0.00005 0.00000 0.02210 0.01944 -2.30273 X52 1.90100 -0.00008 0.00000 0.02874 0.02791 1.92890 Y52 -4.99615 -0.00012 0.00000 -0.08009 -0.07952 -5.07567 Z52 -1.22786 0.00023 0.00000 0.03475 0.03264 -1.19522 X53 3.66628 -0.00015 0.00000 0.02082 0.02010 3.68639 Y53 -3.16751 -0.00014 0.00000 -0.02996 -0.03035 -3.19785 Z53 1.96249 -0.00015 0.00000 0.00936 0.00776 1.97025 X54 6.01709 0.00019 0.00000 0.02871 0.02799 6.04507 Y54 -4.17401 -0.00005 0.00000 -0.01820 -0.01830 -4.19231 Z54 1.29244 0.00002 0.00000 0.01445 0.01239 1.30483 X55 3.49289 0.00002 0.00000 0.01011 0.00948 3.50237 Y55 -1.72337 0.00002 0.00000 -0.02062 -0.02172 -1.74509 Z55 4.17299 0.00006 0.00000 0.00403 0.00290 4.17589 X56 8.14514 0.00006 0.00000 0.02461 0.02396 8.16911 Y56 -3.72173 -0.00001 0.00000 0.00182 0.00132 -3.72042 Z56 2.75467 -0.00002 0.00000 0.01348 0.01145 2.76612 X57 6.17078 0.00008 0.00000 0.03623 0.03545 6.20623 Y57 -5.33461 -0.00005 0.00000 -0.02325 -0.02280 -5.35742 Z57 -0.38848 0.00004 0.00000 0.01858 0.01613 -0.37235 X58 5.62029 -0.00004 0.00000 0.00629 0.00573 5.62602 Y58 -1.26064 0.00000 0.00000 -0.00092 -0.00242 -1.26306 Z58 5.62615 0.00001 0.00000 0.00237 0.00128 5.62743 X59 1.70235 0.00002 0.00000 0.00474 0.00411 1.70646 Y59 -0.90838 -0.00010 0.00000 -0.03083 -0.03216 -0.94055 Z59 4.73019 0.00000 0.00000 0.00188 0.00112 4.73131 X60 7.95557 0.00000 0.00000 0.01276 0.01219 7.96776 Y60 -2.24965 0.00000 0.00000 0.00999 0.00879 -2.24087 Z60 4.92132 -0.00001 0.00000 0.00719 0.00565 4.92697 X61 9.94833 0.00005 0.00000 0.03036 0.02970 9.97803 Y61 -4.52001 0.00003 0.00000 0.01142 0.01115 -4.50887 Z61 2.20237 0.00004 0.00000 0.01862 0.01623 2.21860 X62 5.45972 -0.00001 0.00000 -0.00102 -0.00152 5.45819 Y62 -0.12259 0.00000 0.00000 0.00471 0.00266 -0.11993 Z62 7.32188 -0.00002 0.00000 -0.00220 -0.00292 7.31895 X63 9.61417 0.00000 0.00000 0.00957 0.00905 9.62323 Y63 -1.88420 0.00004 0.00000 0.02472 0.02320 -1.86100 Z63 6.06622 0.00000 0.00000 0.00716 0.00564 6.07186 Item Value Threshold Converged? Maximum Force 0.003657 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.111771 0.001800 NO RMS Displacement 0.021787 0.001200 NO Predicted change in Energy=-5.790855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.457041 -0.641559 0.672989 2 8 0 3.461601 -1.633752 0.600612 3 6 0 1.171987 -1.347431 0.225422 4 8 0 1.569064 -2.672938 -0.002421 5 6 0 -0.621549 -1.734205 -1.460879 6 8 0 -1.461749 -1.181354 -2.445265 7 6 0 -1.565690 -2.055588 -0.306131 8 8 0 -2.537492 -1.031211 -0.453855 9 6 0 -0.915214 -2.107835 1.066505 10 8 0 0.199657 -1.239783 1.243153 11 6 0 2.588941 -3.336837 2.093662 12 6 0 3.620348 -3.881639 -0.160486 13 6 0 2.820611 -2.892357 0.654839 14 6 0 -2.737263 -0.902450 -1.852200 15 6 0 -3.761199 -1.915676 -2.356371 16 6 0 -3.130625 0.515730 -2.195566 17 1 0 2.723281 0.170813 0.000101 18 1 0 2.333574 -0.267225 1.694068 19 1 0 -0.150389 -2.639688 -1.850475 20 1 0 -2.037501 -3.032367 -0.469546 21 1 0 -1.642904 -1.831218 1.827975 22 1 0 -0.591834 -3.136573 1.246587 23 1 0 2.042337 -4.281839 2.107333 24 1 0 2.004800 -2.590756 2.635279 25 1 0 3.547385 -3.474864 2.597679 26 1 0 3.115472 -4.848738 -0.181509 27 1 0 4.609467 -4.012097 0.281833 28 1 0 3.726483 -3.505268 -1.178634 29 1 0 -3.839708 -1.849860 -3.443207 30 1 0 -4.739540 -1.702799 -1.920006 31 1 0 -3.473765 -2.936042 -2.097443 32 1 0 -3.297208 0.593478 -3.271679 33 1 0 -2.324496 1.189335 -1.912668 34 1 0 -4.048761 0.794361 -1.677225 35 8 0 0.346773 0.617783 -0.980952 36 6 0 0.441641 1.919883 0.613255 37 6 0 -0.880768 2.026126 0.236386 38 6 0 0.551138 -0.817362 -1.075141 39 8 0 1.349952 -0.518474 -2.081383 40 1 0 0.667970 1.349376 1.509425 41 6 0 1.545376 2.727406 0.093718 42 6 0 1.499347 3.359339 -1.154777 43 6 0 2.693613 2.866080 0.880095 44 6 0 2.577879 4.106323 -1.600846 45 1 0 0.631433 3.241496 -1.791961 46 6 0 3.770208 3.622672 0.435282 47 1 0 2.740886 2.379167 1.848498 48 6 0 3.715615 4.241517 -0.807852 49 1 0 2.536404 4.581496 -2.573980 50 1 0 4.652906 3.722039 1.056067 51 1 0 4.557920 4.824461 -1.162541 52 1 0 -1.118609 2.650981 -0.618635 53 6 0 -2.019086 1.611669 1.044881 54 6 0 -3.284200 2.093896 0.690225 55 6 0 -1.898813 0.838731 2.207160 56 6 0 -4.401804 1.797293 1.456165 57 1 0 -3.388064 2.713176 -0.193407 58 6 0 -3.015993 0.536813 2.967902 59 1 0 -0.934750 0.446334 2.502825 60 6 0 -4.271732 1.010699 2.594689 61 1 0 -5.372455 2.180896 1.164586 62 1 0 -2.909070 -0.070770 3.859228 63 1 0 -5.142568 0.773117 3.194771 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1565165 0.1301515 0.0980234 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.9425396542 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.8770499472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.59D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.001655 0.001296 -0.009501 Ang= -1.12 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3783. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2619 245. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3783. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 3804 2239. Error on total polarization charges = 0.01520 SCF Done: E(RwB97XD) = -1535.14568272 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037514 0.000058519 -0.000020873 2 8 -0.000050867 0.000021071 0.000038912 3 6 -0.000058486 0.000070701 -0.000108994 4 8 -0.000027513 -0.000012366 0.000118995 5 6 -0.000116267 -0.000025293 0.000035252 6 8 0.000010163 -0.000014002 -0.000008851 7 6 -0.000039300 -0.000001306 -0.000003942 8 8 0.000025620 -0.000044848 0.000010836 9 6 -0.000050858 -0.000056926 0.000015922 10 8 -0.000021639 0.000004782 0.000047604 11 6 -0.000027542 0.000026647 0.000030018 12 6 0.000003218 0.000036458 0.000032410 13 6 0.000042185 0.000047171 -0.000004057 14 6 -0.000076752 -0.000008793 0.000007366 15 6 -0.000044035 -0.000028906 0.000015909 16 6 -0.000029210 -0.000011409 -0.000006809 17 1 -0.000020265 0.000045575 0.000000146 18 1 -0.000071318 0.000017225 0.000030351 19 1 0.000035243 -0.000051125 0.000009974 20 1 0.000008853 -0.000049307 0.000022884 21 1 -0.000035654 0.000006695 -0.000008708 22 1 -0.000002567 -0.000030404 0.000013318 23 1 -0.000012414 0.000016596 0.000024422 24 1 -0.000019828 0.000020081 0.000008991 25 1 -0.000016957 0.000037807 0.000018064 26 1 0.000013282 0.000034340 0.000016643 27 1 0.000014568 0.000058941 -0.000003209 28 1 0.000014102 0.000042314 0.000012226 29 1 -0.000034759 -0.000035347 0.000008201 30 1 -0.000037303 -0.000022210 0.000011002 31 1 -0.000044267 -0.000039134 0.000001572 32 1 -0.000035004 -0.000035989 0.000008804 33 1 -0.000035064 -0.000019936 0.000016065 34 1 -0.000017925 -0.000019702 -0.000015423 35 8 -0.000841456 0.001249461 -0.001129091 36 6 0.003141594 0.000455360 -0.001698007 37 6 -0.001676780 -0.001524325 0.003438773 38 6 -0.000615223 -0.000373174 -0.000560650 39 8 -0.000294413 0.001191299 -0.000125462 40 1 0.000607036 -0.000470485 -0.000966998 41 6 0.000086310 -0.000025123 0.000299521 42 6 -0.000027141 0.000002552 -0.000167982 43 6 -0.000139251 -0.000163624 -0.000063230 44 6 0.000155566 0.000094653 0.000035188 45 1 -0.000060134 -0.000034379 -0.000030932 46 6 0.000195556 0.000140551 0.000025771 47 1 0.000055565 0.000017109 -0.000124958 48 6 0.000088241 -0.000019052 0.000018130 49 1 0.000052626 -0.000030488 0.000040012 50 1 0.000115921 0.000001541 -0.000000277 51 1 0.000155361 -0.000020022 0.000087305 52 1 -0.000314064 -0.000056949 0.000637389 53 6 -0.000191601 -0.000212207 -0.000210076 54 6 0.000274589 -0.000070051 0.000048632 55 6 0.000039994 0.000096982 0.000103405 56 6 -0.000017238 -0.000034653 -0.000093404 57 1 0.000080405 -0.000051118 0.000080296 58 6 -0.000064531 -0.000025845 -0.000021279 59 1 0.000038088 -0.000235794 0.000036093 60 6 -0.000027767 -0.000007383 -0.000011555 61 1 0.000019220 0.000043421 0.000040756 62 1 -0.000010646 -0.000012405 -0.000040627 63 1 -0.000029756 0.000036224 -0.000021762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438773 RMS 0.000452335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12963 0.00013 0.00034 0.00040 0.00044 Eigenvalues --- 0.00047 0.00062 0.00075 0.00112 0.00122 Eigenvalues --- 0.00177 0.00185 0.00190 0.00248 0.00287 Eigenvalues --- 0.00312 0.00345 0.00394 0.00439 0.00573 Eigenvalues --- 0.00673 0.00723 0.00832 0.00896 0.00947 Eigenvalues --- 0.01099 0.01138 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01861 0.01935 0.01996 0.02436 Eigenvalues --- 0.02530 0.02782 0.02972 0.03185 0.03203 Eigenvalues --- 0.03266 0.03369 0.03489 0.03657 0.03864 Eigenvalues --- 0.04239 0.04826 0.05092 0.05108 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05641 0.05907 0.05916 0.06071 0.06216 Eigenvalues --- 0.06336 0.06462 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07551 0.07752 0.07904 Eigenvalues --- 0.08230 0.08492 0.08774 0.09378 0.09604 Eigenvalues --- 0.09752 0.09873 0.10304 0.10333 0.10400 Eigenvalues --- 0.10513 0.10605 0.10671 0.11345 0.11653 Eigenvalues --- 0.11762 0.11792 0.12253 0.12568 0.12927 Eigenvalues --- 0.13205 0.13719 0.14794 0.14879 0.15708 Eigenvalues --- 0.16031 0.17494 0.17867 0.18392 0.18613 Eigenvalues --- 0.18649 0.19354 0.20018 0.20581 0.20648 Eigenvalues --- 0.20698 0.21305 0.21961 0.22080 0.22414 Eigenvalues --- 0.22801 0.23553 0.24650 0.24926 0.25560 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33047 Eigenvalues --- 0.34256 0.36904 0.37669 0.37873 0.40476 Eigenvalues --- 0.40960 0.43131 0.44621 0.45141 0.45961 Eigenvalues --- 0.48363 0.50926 0.54338 0.56066 0.56845 Eigenvalues --- 0.56863 0.58131 0.60593 0.62343 0.63189 Eigenvalues --- 0.64244 0.66843 0.68548 0.68666 0.70086 Eigenvalues --- 0.71952 0.74988 0.75139 0.76091 0.78534 Eigenvalues --- 0.79128 0.79419 0.79659 0.80691 0.80931 Eigenvalues --- 0.82915 0.83718 0.84376 0.85058 0.85275 Eigenvalues --- 0.85825 0.86234 0.86715 0.87080 0.87974 Eigenvalues --- 0.89496 0.90007 0.91376 0.93193 0.94526 Eigenvalues --- 0.98177 1.01983 1.02450 1.03837 1.10731 Eigenvalues --- 1.10869 1.13465 1.13980 1.25061 1.30444 Eigenvalues --- 1.30644 1.30773 1.33087 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.60087 -0.45212 0.33057 0.32476 0.20209 Y37 Z36 Z37 Z38 X38 1 0.17801 -0.16556 -0.15026 -0.13554 -0.13542 RFO step: Lambda0=2.331862568D-05 Lambda=-9.78903555D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 TrRot= -0.000905 0.000689 -0.000599 -1.465642 0.000296 1.465730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.60545 -0.00004 0.00000 -0.02186 -0.02285 -4.62830 Y1 1.37504 0.00006 0.00000 0.02049 0.02040 1.39544 Z1 1.25804 -0.00002 0.00000 0.00191 0.00187 1.25991 X2 -6.43247 -0.00005 0.00000 -0.01254 -0.01370 -6.44617 Y2 3.31988 0.00002 0.00000 0.02875 0.02854 3.34842 Z2 1.12569 0.00004 0.00000 -0.00084 -0.00026 1.12544 X3 -2.12522 -0.00006 0.00000 -0.01502 -0.01614 -2.14136 Y3 2.62400 0.00007 0.00000 0.00916 0.00953 2.63353 Z3 0.43321 -0.00011 0.00000 0.00392 0.00416 0.43737 X4 -2.78031 -0.00003 0.00000 -0.00055 -0.00191 -2.78223 Y4 5.15782 -0.00001 0.00000 0.01412 0.01455 5.17238 Z4 0.01698 0.00012 0.00000 0.01289 0.01390 0.03088 X5 1.30455 -0.00012 0.00000 -0.01312 -0.01440 1.29015 Y5 3.25107 -0.00003 0.00000 -0.00040 0.00120 3.25227 Z5 -2.73217 0.00004 0.00000 0.00163 0.00195 -2.73022 X6 2.86180 0.00001 0.00000 -0.01985 -0.02109 2.84071 Y6 2.16123 -0.00001 0.00000 -0.01165 -0.00936 2.15187 Z6 -4.59229 -0.00001 0.00000 0.00196 0.00191 -4.59038 X7 3.09910 -0.00004 0.00000 -0.01014 -0.01140 3.08771 Y7 3.77678 0.00000 0.00000 -0.01565 -0.01453 3.76225 Z7 -0.53737 0.00000 0.00000 0.00398 0.00439 -0.53298 X8 4.86407 0.00003 0.00000 -0.02101 -0.02210 4.84198 Y8 1.77634 -0.00004 0.00000 -0.02474 -0.02338 1.75295 Z8 -0.82167 0.00001 0.00000 0.00087 0.00063 -0.82104 X9 1.86151 -0.00005 0.00000 -0.00885 -0.01004 1.85147 Y9 3.90292 -0.00006 0.00000 -0.01491 -0.01466 3.88826 Z9 2.05136 0.00002 0.00000 0.00428 0.00477 2.05612 X10 -0.30613 -0.00002 0.00000 -0.01439 -0.01543 -0.32156 Y10 2.33936 0.00000 0.00000 -0.00768 -0.00772 2.33164 Z10 2.36357 0.00005 0.00000 0.00139 0.00149 2.36506 X11 -4.67954 -0.00003 0.00000 -0.00590 -0.00725 -4.68679 Y11 6.45535 0.00003 0.00000 0.01673 0.01583 6.47118 Z11 3.97773 0.00003 0.00000 0.00886 0.01032 3.98804 X12 -6.56804 0.00000 0.00000 0.01102 0.00943 -6.55861 Y12 7.58585 0.00004 0.00000 0.03129 0.03148 7.61733 Z12 -0.28368 0.00003 0.00000 0.00487 0.00671 -0.27696 X13 -5.13458 0.00004 0.00000 -0.00215 -0.00351 -5.13810 Y13 5.65108 0.00005 0.00000 0.02277 0.02263 5.67371 Z13 1.25080 0.00000 0.00000 0.00656 0.00779 1.25859 X14 5.24544 -0.00008 0.00000 -0.02195 -0.02310 5.22235 Y14 1.53756 -0.00001 0.00000 -0.02163 -0.01946 1.51810 Z14 -3.46402 0.00001 0.00000 0.00063 0.00032 -3.46370 X15 7.25458 -0.00004 0.00000 -0.01618 -0.01752 7.23706 Y15 3.38593 -0.00003 0.00000 -0.02675 -0.02413 3.36180 Z15 -4.39399 0.00002 0.00000 0.00291 0.00308 -4.39091 X16 5.89240 -0.00003 0.00000 -0.02990 -0.03083 5.86157 Y16 -1.16351 -0.00001 0.00000 -0.02277 -0.02034 -1.18386 Z16 -4.12845 -0.00001 0.00000 -0.00207 -0.00320 -4.13166 X17 -5.15867 -0.00002 0.00000 -0.02769 -0.02859 -5.18726 Y17 -0.13159 0.00005 0.00000 0.02185 0.02208 -0.10950 Z17 -0.02679 0.00000 0.00000 0.00269 0.00222 -0.02457 X18 -4.40803 -0.00007 0.00000 -0.02752 -0.02839 -4.43642 Y18 0.64612 0.00002 0.00000 0.02085 0.02021 0.66632 Z18 3.18359 0.00003 0.00000 0.00280 0.00253 3.18612 X19 0.48173 0.00004 0.00000 0.00098 -0.00047 0.48126 Y19 4.99903 -0.00005 0.00000 0.00668 0.00843 5.00746 Z19 -3.46037 0.00001 0.00000 0.00266 0.00352 -3.45685 X20 4.05986 0.00001 0.00000 0.00004 -0.00138 4.05848 Y20 5.59046 -0.00005 0.00000 -0.02037 -0.01908 5.57138 Z20 -0.82883 0.00002 0.00000 0.00848 0.00939 -0.81944 X21 3.20922 -0.00004 0.00000 -0.01069 -0.01178 3.19744 Y21 3.31968 0.00001 0.00000 -0.02174 -0.02180 3.29788 Z21 3.49302 -0.00001 0.00000 0.00306 0.00333 3.49635 X22 1.32103 0.00000 0.00000 -0.00171 -0.00305 1.31797 Y22 5.86583 -0.00003 0.00000 -0.01356 -0.01346 5.85237 Z22 2.40262 0.00001 0.00000 0.00755 0.00863 2.41126 X23 -3.58142 -0.00001 0.00000 0.00072 -0.00079 -3.58221 Y23 8.20147 0.00002 0.00000 0.01245 0.01164 8.21311 Z23 4.02114 0.00002 0.00000 0.01414 0.01607 4.03720 X24 -3.63365 -0.00002 0.00000 -0.01384 -0.01503 -3.64868 Y24 4.99850 0.00002 0.00000 0.01117 0.01007 5.00856 Z24 4.99635 0.00001 0.00000 0.00922 0.01021 5.00656 X25 -6.48456 -0.00002 0.00000 -0.00691 -0.00827 -6.49282 Y25 6.77641 0.00004 0.00000 0.02229 0.02096 6.79737 Z25 4.92348 0.00002 0.00000 0.00509 0.00669 4.93017 X26 -5.54686 0.00001 0.00000 0.01958 0.01783 -5.52902 Y26 9.37708 0.00003 0.00000 0.02648 0.02677 9.40385 Z26 -0.30590 0.00002 0.00000 0.00924 0.01158 -0.29432 X27 -8.43094 0.00001 0.00000 0.01025 0.00866 -8.42228 Y27 7.89558 0.00006 0.00000 0.03938 0.03916 7.93474 Z27 0.54512 0.00000 0.00000 0.00016 0.00216 0.54728 X28 -6.78522 0.00001 0.00000 0.01290 0.01132 -6.77390 Y28 6.89590 0.00004 0.00000 0.03409 0.03483 6.93073 Z28 -2.21364 0.00001 0.00000 0.00365 0.00530 -2.20834 X29 7.40844 -0.00003 0.00000 -0.01354 -0.01493 7.39351 Y29 3.27041 -0.00004 0.00000 -0.02834 -0.02510 3.24531 Z29 -6.44793 0.00001 0.00000 0.00321 0.00333 -6.44459 X30 9.08312 -0.00004 0.00000 -0.01850 -0.01977 9.06335 Y30 2.90979 -0.00002 0.00000 -0.03009 -0.02756 2.88223 Z30 -3.56358 0.00001 0.00000 0.00599 0.00596 -3.55762 X31 6.78065 -0.00004 0.00000 -0.01282 -0.01431 6.76634 Y31 5.32948 -0.00004 0.00000 -0.02539 -0.02296 5.30652 Z31 -3.89353 0.00000 0.00000 0.00069 0.00144 -3.89209 X32 6.21164 -0.00004 0.00000 -0.03750 -0.03848 6.17317 Y32 -1.30786 -0.00004 0.00000 -0.02365 -0.02060 -1.32846 Z32 -6.16150 0.00001 0.00000 -0.00316 -0.00434 -6.16584 X33 4.32038 -0.00004 0.00000 -0.02989 -0.03069 4.28969 Y33 -2.38287 -0.00002 0.00000 -0.02000 -0.01788 -2.40075 Z33 -3.61011 0.00002 0.00000 0.00452 0.00308 -3.60703 X34 7.60189 -0.00002 0.00000 -0.02682 -0.02767 7.57422 Y34 -1.76069 -0.00002 0.00000 -0.02510 -0.02281 -1.78350 Z34 -3.14456 -0.00002 0.00000 -0.00872 -0.01008 -3.15464 X35 -0.69288 -0.00084 0.00000 -0.03387 -0.03473 -0.72761 Y35 -1.12897 0.00125 0.00000 0.01348 0.01467 -1.11430 Z35 -1.86554 -0.00113 0.00000 -0.02299 -0.02390 -1.88943 X36 -0.97796 0.00314 0.00000 0.01762 0.01706 -0.96090 Y36 -3.60212 0.00046 0.00000 0.04999 0.05028 -3.55184 Z36 1.12860 -0.00170 0.00000 -0.05237 -0.05398 1.07462 X37 1.51540 -0.00168 0.00000 0.02652 0.02597 1.54137 Y37 -3.89029 -0.00152 0.00000 -0.03527 -0.03458 -3.92486 Z37 0.42677 0.00344 0.00000 0.01415 0.01235 0.43912 X38 -0.97764 -0.00062 0.00000 -0.02471 -0.02582 -1.00346 Y38 1.59667 -0.00037 0.00000 0.01335 0.01455 1.61121 Z38 -2.02602 -0.00056 0.00000 -0.00270 -0.00280 -2.02882 X39 -2.49757 -0.00029 0.00000 -0.03506 -0.03619 -2.53377 Y39 1.10132 0.00119 0.00000 0.03781 0.03944 1.14076 Z39 -3.93860 -0.00013 0.00000 -0.00182 -0.00201 -3.94061 X40 -1.37391 0.00061 0.00000 0.00799 0.00739 -1.36652 Y40 -2.52071 -0.00047 0.00000 0.08568 0.08544 -2.43527 Z40 2.82772 -0.00097 0.00000 -0.07890 -0.08017 2.74755 X41 -3.11382 0.00009 0.00000 0.01993 0.01947 -3.09435 Y41 -5.04303 -0.00003 0.00000 0.02185 0.02224 -5.02079 Z41 0.12617 0.00030 0.00000 -0.03253 -0.03451 0.09167 X42 -3.05934 -0.00003 0.00000 0.01869 0.01826 -3.04107 Y42 -6.22320 0.00000 0.00000 0.00747 0.00856 -6.21464 Z42 -2.24115 -0.00017 0.00000 -0.02422 -0.02655 -2.26770 X43 -5.29923 -0.00014 0.00000 0.02956 0.02917 -5.27006 Y43 -5.23491 -0.00016 0.00000 0.01434 0.01410 -5.22081 Z43 1.60008 -0.00006 0.00000 -0.02164 -0.02362 1.57647 X44 -5.14406 0.00016 0.00000 0.02589 0.02556 -5.11850 Y44 -7.55251 0.00009 0.00000 -0.01758 -0.01642 -7.56893 Z44 -3.10371 0.00004 0.00000 -0.00528 -0.00794 -3.11165 X45 -1.40615 -0.00006 0.00000 0.01126 0.01078 -1.39537 Y45 -6.05300 -0.00003 0.00000 0.01621 0.01780 -6.03521 Z45 -3.43591 -0.00003 0.00000 -0.03370 -0.03603 -3.47194 X46 -7.38097 0.00020 0.00000 0.03615 0.03585 -7.34513 Y46 -6.58252 0.00014 0.00000 -0.00908 -0.00925 -6.59177 Z46 0.73979 0.00003 0.00000 -0.00295 -0.00527 0.73452 X47 -5.36356 0.00006 0.00000 0.03052 0.03010 -5.33346 Y47 -4.32483 0.00002 0.00000 0.02644 0.02565 -4.29918 Z47 3.43617 -0.00012 0.00000 -0.02765 -0.02935 3.40682 X48 -7.30946 0.00009 0.00000 0.03432 0.03405 -7.27540 Y48 -7.73864 -0.00002 0.00000 -0.02611 -0.02558 -7.76423 Z48 -1.61716 0.00002 0.00000 0.00559 0.00293 -1.61422 X49 -5.08981 0.00005 0.00000 0.02515 0.02483 -5.06497 Y49 -8.43995 -0.00003 0.00000 -0.02962 -0.02792 -8.46787 Z49 -4.94863 0.00004 0.00000 0.00036 -0.00257 -4.95120 X50 -9.06064 0.00012 0.00000 0.04277 0.04252 -9.01812 Y50 -6.71658 0.00000 0.00000 -0.01405 -0.01472 -6.73129 Z50 1.90367 0.00000 0.00000 0.00620 0.00390 1.90757 X51 -8.93748 0.00016 0.00000 0.03979 0.03959 -8.89789 Y51 -8.77591 -0.00002 0.00000 -0.04489 -0.04431 -8.82021 Z51 -2.30273 0.00009 0.00000 0.02074 0.01782 -2.28490 X52 1.92890 -0.00031 0.00000 0.02422 0.02373 1.95263 Y52 -5.07567 -0.00006 0.00000 -0.06627 -0.06507 -5.14074 Z52 -1.19522 0.00064 0.00000 0.03505 0.03288 -1.16234 X53 3.68639 -0.00019 0.00000 0.01751 0.01695 3.70333 Y53 -3.19785 -0.00021 0.00000 -0.02552 -0.02508 -3.22294 Z53 1.97025 -0.00021 0.00000 0.01196 0.01030 1.98055 X54 6.04507 0.00027 0.00000 0.02505 0.02455 6.06962 Y54 -4.19231 -0.00007 0.00000 -0.01349 -0.01265 -4.20496 Z54 1.30483 0.00005 0.00000 0.01529 0.01326 1.31809 X55 3.50237 0.00004 0.00000 0.00696 0.00634 3.50871 Y55 -1.74509 0.00010 0.00000 -0.02169 -0.02192 -1.76701 Z55 4.17589 0.00010 0.00000 0.00998 0.00875 4.18464 X56 8.16911 -0.00002 0.00000 0.02103 0.02054 8.18965 Y56 -3.72042 -0.00003 0.00000 0.00433 0.00492 -3.71550 Z56 2.76612 -0.00009 0.00000 0.01440 0.01246 2.77857 X57 6.20623 0.00008 0.00000 0.03228 0.03184 6.23807 Y57 -5.35742 -0.00005 0.00000 -0.01712 -0.01578 -5.37319 Z57 -0.37235 0.00008 0.00000 0.01853 0.01615 -0.35620 X58 5.62602 -0.00006 0.00000 0.00327 0.00265 5.62867 Y58 -1.26306 -0.00003 0.00000 -0.00432 -0.00479 -1.26786 Z58 5.62743 -0.00002 0.00000 0.00865 0.00751 5.63493 X59 1.70646 0.00004 0.00000 0.00065 -0.00002 1.70644 Y59 -0.94055 -0.00024 0.00000 -0.03686 -0.03741 -0.97796 Z59 4.73131 0.00004 0.00000 0.01155 0.01061 4.74192 X60 7.96776 -0.00003 0.00000 0.00973 0.00917 7.97693 Y60 -2.24087 -0.00001 0.00000 0.00919 0.00913 -2.23174 Z60 4.92697 -0.00001 0.00000 0.01040 0.00889 4.93586 X61 9.97803 0.00002 0.00000 0.02673 0.02629 10.00432 Y61 -4.50887 0.00004 0.00000 0.01497 0.01588 -4.49298 Z61 2.21860 0.00004 0.00000 0.01814 0.01591 2.23450 X62 5.45819 -0.00001 0.00000 -0.00401 -0.00468 5.45352 Y62 -0.11993 -0.00001 0.00000 -0.00243 -0.00342 -0.12335 Z62 7.31895 -0.00004 0.00000 0.00648 0.00568 7.32463 X63 9.62323 -0.00003 0.00000 0.00693 0.00637 9.62960 Y63 -1.86100 0.00004 0.00000 0.02303 0.02278 -1.83822 Z63 6.07186 -0.00002 0.00000 0.00987 0.00843 6.08029 Item Value Threshold Converged? Maximum Force 0.003439 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.085442 0.001800 NO RMS Displacement 0.021784 0.001200 NO Predicted change in Energy=-4.169650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479719 -0.602640 0.678523 2 8 0 3.500123 -1.578223 0.604068 3 6 0 1.206722 -1.327742 0.226478 4 8 0 1.624208 -2.647116 0.000130 5 6 0 -0.575434 -1.741106 -1.466857 6 8 0 -1.421197 -1.196444 -2.451401 7 6 0 -1.517686 -2.077728 -0.314280 8 8 0 -2.504636 -1.068062 -0.462831 9 6 0 -0.870402 -2.121360 1.060017 10 8 0 0.228963 -1.234629 1.240767 11 6 0 2.655227 -3.297715 2.094612 12 6 0 3.694912 -3.821967 -0.160827 13 6 0 2.879494 -2.847190 0.656545 14 6 0 -2.702899 -0.940570 -1.861411 15 6 0 -3.707571 -1.970622 -2.370238 16 6 0 -3.120493 0.471124 -2.202690 17 1 0 2.733905 0.216693 0.009335 18 1 0 2.348945 -0.234254 1.700949 19 1 0 -0.091882 -2.639561 -1.857648 20 1 0 -1.974301 -3.061375 -0.479651 21 1 0 -1.604820 -1.858645 1.819866 22 1 0 -0.529996 -3.144710 1.239370 23 1 0 2.124624 -4.251838 2.106653 24 1 0 2.058418 -2.562456 2.637325 25 1 0 3.615763 -3.420386 2.598651 26 1 0 3.205536 -4.796984 -0.183925 27 1 0 4.686070 -3.937578 0.281112 28 1 0 3.794903 -3.441733 -1.178165 29 1 0 -3.786125 -1.902182 -3.456907 30 1 0 -4.690101 -1.777624 -1.934084 31 1 0 -3.401458 -2.986458 -2.115000 32 1 0 -3.281936 0.549582 -3.279518 33 1 0 -2.329148 1.158857 -1.912093 34 1 0 -4.047183 0.730197 -1.689372 35 8 0 0.354245 0.622291 -0.989983 36 6 0 0.392125 1.900237 0.592641 37 6 0 -0.938796 2.024706 0.248291 38 6 0 0.583597 -0.808326 -1.077491 39 8 0 1.384808 -0.502340 -2.080325 40 1 0 0.634226 1.313235 1.473394 41 6 0 1.478061 2.746786 0.089172 42 6 0 1.422302 3.389240 -1.152950 43 6 0 2.615830 2.910271 0.884722 44 6 0 2.481624 4.172727 -1.583721 45 1 0 0.562856 3.251178 -1.797789 46 6 0 3.673388 3.702476 0.455093 47 1 0 2.670610 2.414934 1.848449 48 6 0 3.609552 4.333068 -0.781591 49 1 0 2.432786 4.656429 -2.552397 50 1 0 4.548582 3.820463 1.083322 51 1 0 4.436983 4.944130 -1.124147 52 1 0 -1.187168 2.663589 -0.594125 53 6 0 -2.065264 1.579309 1.051337 54 6 0 -3.342816 2.029788 0.696596 55 6 0 -1.926261 0.803592 2.210440 56 6 0 -4.453307 1.698369 1.458141 57 1 0 -3.461191 2.651314 -0.183633 58 6 0 -3.036383 0.467114 2.966540 59 1 0 -0.952165 0.438477 2.508302 60 6 0 -4.303721 0.908769 2.592400 61 1 0 -5.433649 2.056924 1.167158 62 1 0 -2.915247 -0.141760 3.855082 63 1 0 -5.169064 0.644059 3.189123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1561881 0.1302342 0.0980128 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.3857165042 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.3202528271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.60D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.001473 0.001312 -0.010377 Ang= -1.21 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43456908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3777. Iteration 1 A*A^-1 deviation from orthogonality is 4.74D-15 for 3781 2213. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3777. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2759 767. Error on total polarization charges = 0.01521 SCF Done: E(RwB97XD) = -1535.14612009 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031917 0.000070587 -0.000004595 2 8 -0.000001023 0.000046452 0.000029013 3 6 -0.000082667 -0.000026519 -0.000116035 4 8 -0.000020159 -0.000017450 0.000116435 5 6 -0.000106327 0.000014246 0.000033156 6 8 0.000063550 0.000007029 -0.000010128 7 6 -0.000027224 0.000004338 -0.000027240 8 8 -0.000010285 0.000070781 -0.000001333 9 6 -0.000045598 -0.000065198 0.000005493 10 8 -0.000087569 0.000077284 0.000023764 11 6 -0.000024705 0.000022582 0.000037208 12 6 0.000013210 0.000031454 0.000052921 13 6 0.000012011 0.000023975 -0.000013315 14 6 -0.000101620 0.000010521 0.000002999 15 6 -0.000032518 -0.000025268 0.000006773 16 6 -0.000051241 -0.000010559 -0.000008721 17 1 0.000004409 0.000028379 -0.000013867 18 1 -0.000052320 0.000008647 0.000039189 19 1 0.000049811 -0.000067260 0.000021985 20 1 0.000004093 -0.000056558 0.000019587 21 1 -0.000018390 -0.000026062 0.000007846 22 1 -0.000005772 -0.000041880 0.000016832 23 1 -0.000017275 -0.000001988 0.000026738 24 1 -0.000016976 0.000017337 -0.000009406 25 1 -0.000006010 0.000032717 0.000015956 26 1 0.000005964 0.000014864 0.000022364 27 1 0.000030303 0.000054253 -0.000001424 28 1 0.000017010 0.000043278 0.000013700 29 1 -0.000025780 -0.000033648 0.000006449 30 1 -0.000031440 -0.000029355 0.000007919 31 1 -0.000035239 -0.000033851 0.000003559 32 1 -0.000053090 -0.000031974 0.000006356 33 1 -0.000115138 -0.000051395 0.000005990 34 1 -0.000025303 -0.000009310 -0.000042114 35 8 -0.000009737 0.000132178 0.000104492 36 6 0.003275514 0.000243690 -0.002031163 37 6 -0.002779244 -0.000434693 0.002390355 38 6 -0.000597030 -0.000598314 -0.000664356 39 8 -0.000283715 0.001358813 -0.000170209 40 1 0.000611881 -0.000399837 -0.000873599 41 6 0.000218482 0.000071079 0.000333840 42 6 -0.000135767 -0.000059707 -0.000245720 43 6 -0.000257628 -0.000200901 -0.000057635 44 6 0.000252012 0.000141506 0.000060110 45 1 -0.000099960 -0.000063569 -0.000017049 46 6 0.000255113 0.000165596 0.000072790 47 1 0.000027896 0.000017576 -0.000138360 48 6 0.000092810 -0.000008277 0.000018982 49 1 0.000071093 -0.000005014 0.000058112 50 1 0.000128813 -0.000000497 -0.000006913 51 1 0.000227152 0.000033391 0.000106567 52 1 -0.000305174 0.000014827 0.000810795 53 6 -0.000107012 -0.000218013 -0.000137647 54 6 0.000299085 -0.000104555 0.000125761 55 6 0.000034715 0.000122489 0.000130247 56 6 -0.000089837 -0.000035184 -0.000160515 57 1 0.000065051 -0.000041728 0.000083795 58 6 -0.000046852 -0.000053850 -0.000041087 59 1 0.000045789 -0.000191902 0.000009503 60 6 -0.000050749 0.000016783 -0.000007453 61 1 -0.000016437 0.000050191 0.000031874 62 1 -0.000010644 -0.000023111 -0.000026394 63 1 -0.000054231 0.000020582 -0.000033179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003275514 RMS 0.000429754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12980 0.00014 0.00033 0.00039 0.00045 Eigenvalues --- 0.00049 0.00060 0.00075 0.00114 0.00122 Eigenvalues --- 0.00177 0.00184 0.00190 0.00249 0.00288 Eigenvalues --- 0.00309 0.00345 0.00394 0.00439 0.00573 Eigenvalues --- 0.00672 0.00723 0.00832 0.00896 0.00946 Eigenvalues --- 0.01100 0.01139 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01862 0.01934 0.01997 0.02436 Eigenvalues --- 0.02528 0.02781 0.02970 0.03185 0.03202 Eigenvalues --- 0.03265 0.03369 0.03489 0.03656 0.03863 Eigenvalues --- 0.04239 0.04825 0.05093 0.05108 0.05195 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06216 Eigenvalues --- 0.06335 0.06462 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07552 0.07752 0.07902 Eigenvalues --- 0.08229 0.08492 0.08774 0.09377 0.09605 Eigenvalues --- 0.09752 0.09873 0.10304 0.10333 0.10400 Eigenvalues --- 0.10513 0.10605 0.10671 0.11346 0.11653 Eigenvalues --- 0.11762 0.11792 0.12253 0.12568 0.12927 Eigenvalues --- 0.13205 0.13719 0.14795 0.14879 0.15708 Eigenvalues --- 0.16031 0.17494 0.17864 0.18392 0.18613 Eigenvalues --- 0.18649 0.19356 0.20018 0.20581 0.20648 Eigenvalues --- 0.20698 0.21306 0.21961 0.22080 0.22414 Eigenvalues --- 0.22801 0.23552 0.24649 0.24928 0.25559 Eigenvalues --- 0.26388 0.27248 0.29884 0.30457 0.33048 Eigenvalues --- 0.34256 0.36904 0.37670 0.37873 0.40478 Eigenvalues --- 0.40961 0.43130 0.44620 0.45140 0.45961 Eigenvalues --- 0.48363 0.50926 0.54338 0.56066 0.56845 Eigenvalues --- 0.56863 0.58131 0.60592 0.62343 0.63189 Eigenvalues --- 0.64244 0.66843 0.68548 0.68666 0.70086 Eigenvalues --- 0.71952 0.74988 0.75140 0.76091 0.78535 Eigenvalues --- 0.79128 0.79419 0.79659 0.80690 0.80933 Eigenvalues --- 0.82916 0.83718 0.84379 0.85057 0.85271 Eigenvalues --- 0.85825 0.86236 0.86716 0.87080 0.87975 Eigenvalues --- 0.89496 0.90007 0.91375 0.93194 0.94526 Eigenvalues --- 0.98177 1.01983 1.02449 1.03836 1.10730 Eigenvalues --- 1.10870 1.13465 1.13980 1.25059 1.30444 Eigenvalues --- 1.30644 1.30773 1.33086 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59929 -0.45124 0.32862 0.32651 0.20466 Y37 Z36 Z37 X38 Z38 1 0.17602 -0.16842 -0.14940 -0.13657 -0.13561 RFO step: Lambda0=2.561324081D-07 Lambda=-6.56263092D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 TrRot= -0.000593 0.001264 -0.000833 1.449440 -0.000248 -1.449281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.62830 0.00003 0.00000 -0.01846 -0.01932 -4.64762 Y1 1.39544 0.00007 0.00000 0.01873 0.01895 1.41439 Z1 1.25991 0.00000 0.00000 -0.00113 -0.00175 1.25816 X2 -6.44617 0.00000 0.00000 -0.01046 -0.01162 -6.45779 Y2 3.34842 0.00005 0.00000 0.02604 0.02600 3.37442 Z2 1.12544 0.00003 0.00000 -0.00266 -0.00286 1.12258 X3 -2.14136 -0.00008 0.00000 -0.01292 -0.01395 -2.15531 Y3 2.63353 -0.00003 0.00000 0.00979 0.01060 2.64413 Z3 0.43737 -0.00012 0.00000 0.00161 0.00136 0.43873 X4 -2.78223 -0.00002 0.00000 -0.00042 -0.00184 -2.78407 Y4 5.17238 -0.00002 0.00000 0.01427 0.01508 5.18746 Z4 0.03088 0.00012 0.00000 0.01132 0.01168 0.04256 X5 1.29015 -0.00011 0.00000 -0.01263 -0.01366 1.27650 Y5 3.25227 0.00001 0.00000 0.00748 0.00962 3.26189 Z5 -2.73022 0.00003 0.00000 0.00024 0.00025 -2.72997 X6 2.84071 0.00006 0.00000 -0.01942 -0.02022 2.82049 Y6 2.15187 0.00001 0.00000 0.00314 0.00598 2.15784 Z6 -4.59038 -0.00001 0.00000 -0.00287 -0.00309 -4.59347 X7 3.08771 -0.00003 0.00000 -0.00908 -0.01026 3.07745 Y7 3.76225 0.00000 0.00000 -0.01137 -0.00949 3.75276 Z7 -0.53298 -0.00003 0.00000 0.00234 0.00252 -0.53046 X8 4.84198 -0.00001 0.00000 -0.02341 -0.02426 4.81772 Y8 1.75295 0.00007 0.00000 -0.02295 -0.02072 1.73223 Z8 -0.82104 0.00000 0.00000 -0.00309 -0.00335 -0.82439 X9 1.85147 -0.00005 0.00000 -0.00727 -0.00854 1.84293 Y9 3.88826 -0.00007 0.00000 -0.01301 -0.01196 3.87631 Z9 2.05612 0.00001 0.00000 0.00311 0.00328 2.05941 X10 -0.32156 -0.00009 0.00000 -0.01300 -0.01403 -0.33559 Y10 2.33164 0.00008 0.00000 -0.00579 -0.00516 2.32648 Z10 2.36506 0.00002 0.00000 -0.00061 -0.00088 2.36417 X11 -4.68679 -0.00002 0.00000 -0.00415 -0.00589 -4.69268 Y11 6.47118 0.00002 0.00000 0.01133 0.01086 6.48204 Z11 3.98804 0.00004 0.00000 0.01032 0.01094 3.99898 X12 -6.55861 0.00001 0.00000 0.01090 0.00910 -6.54951 Y12 7.61733 0.00003 0.00000 0.03125 0.03153 7.64886 Z12 -0.27696 0.00005 0.00000 0.00917 0.01002 -0.26694 X13 -5.13810 0.00001 0.00000 -0.00142 -0.00296 -5.14106 Y13 5.67371 0.00002 0.00000 0.02059 0.02072 5.69443 Z13 1.25859 -0.00001 0.00000 0.00716 0.00757 1.26616 X14 5.22235 -0.00010 0.00000 -0.02556 -0.02628 5.19606 Y14 1.51810 0.00001 0.00000 -0.02098 -0.01804 1.50006 Z14 -3.46370 0.00000 0.00000 -0.00353 -0.00384 -3.46754 X15 7.23706 -0.00003 0.00000 -0.01039 -0.01138 7.22568 Y15 3.36180 -0.00003 0.00000 -0.03598 -0.03249 3.32931 Z15 -4.39091 0.00001 0.00000 0.00054 0.00074 -4.39017 X16 5.86157 -0.00005 0.00000 -0.04948 -0.04976 5.81182 Y16 -1.18386 -0.00001 0.00000 -0.02562 -0.02241 -1.20627 Z16 -4.13166 -0.00001 0.00000 -0.00769 -0.00864 -4.14030 X17 -5.18726 0.00000 0.00000 -0.02308 -0.02366 -5.21092 Y17 -0.10950 0.00003 0.00000 0.02025 0.02069 -0.08881 Z17 -0.02457 -0.00001 0.00000 -0.00114 -0.00215 -0.02672 X18 -4.43642 -0.00005 0.00000 -0.02326 -0.02405 -4.46047 Y18 0.66632 0.00001 0.00000 0.01792 0.01769 0.68401 Z18 3.18612 0.00004 0.00000 -0.00077 -0.00157 3.18455 X19 0.48126 0.00005 0.00000 -0.00186 -0.00315 0.47811 Y19 5.00746 -0.00007 0.00000 0.01438 0.01657 5.02403 Z19 -3.45685 0.00002 0.00000 0.00542 0.00584 -3.45102 X20 4.05848 0.00000 0.00000 0.00342 0.00197 4.06045 Y20 5.57138 -0.00006 0.00000 -0.01708 -0.01497 5.55641 Z20 -0.81944 0.00002 0.00000 0.00833 0.00898 -0.81046 X21 3.19744 -0.00002 0.00000 -0.00893 -0.01015 3.18729 Y21 3.29788 -0.00003 0.00000 -0.02212 -0.02121 3.27667 Z21 3.49635 0.00001 0.00000 0.00087 0.00094 3.49729 X22 1.31797 -0.00001 0.00000 0.00025 -0.00134 1.31663 Y22 5.85237 -0.00004 0.00000 -0.01201 -0.01113 5.84124 Z22 2.41126 0.00002 0.00000 0.00872 0.00937 2.42062 X23 -3.58221 -0.00002 0.00000 0.00225 0.00023 -3.58198 Y23 8.21311 0.00000 0.00000 0.00710 0.00679 8.21990 Z23 4.03720 0.00003 0.00000 0.01731 0.01839 4.05559 X24 -3.64868 -0.00002 0.00000 -0.01154 -0.01308 -3.66176 Y24 5.00856 0.00002 0.00000 0.00475 0.00419 5.01276 Z24 5.00656 -0.00001 0.00000 0.00850 0.00880 5.01535 X25 -6.49282 -0.00001 0.00000 -0.00483 -0.00665 -6.49947 Y25 6.79737 0.00003 0.00000 0.01575 0.01476 6.81213 Z25 4.93017 0.00002 0.00000 0.00753 0.00818 4.93835 X26 -5.52902 0.00001 0.00000 0.01997 0.01789 -5.51113 Y26 9.40385 0.00001 0.00000 0.02615 0.02660 9.43045 Z26 -0.29432 0.00002 0.00000 0.01571 0.01703 -0.27729 X27 -8.42228 0.00003 0.00000 0.01089 0.00901 -8.41327 Y27 7.93474 0.00005 0.00000 0.03887 0.03866 7.97340 Z27 0.54728 0.00000 0.00000 0.00617 0.00704 0.55432 X28 -6.77390 0.00002 0.00000 0.01142 0.00979 -6.76411 Y28 6.93073 0.00004 0.00000 0.03731 0.03804 6.96877 Z28 -2.20834 0.00001 0.00000 0.00697 0.00765 -2.20069 X29 7.39351 -0.00003 0.00000 -0.00795 -0.00886 7.38465 Y29 3.24531 -0.00003 0.00000 -0.03623 -0.03221 3.21310 Z29 -6.44459 0.00001 0.00000 0.00075 0.00093 -6.44367 X30 9.06335 -0.00003 0.00000 -0.01535 -0.01629 9.04707 Y30 2.88223 -0.00003 0.00000 -0.04921 -0.04563 2.83660 Z30 -3.55762 0.00001 0.00000 0.00364 0.00378 -3.55384 X31 6.76634 -0.00004 0.00000 0.00183 0.00052 6.76686 Y31 5.30652 -0.00003 0.00000 -0.03301 -0.02972 5.27680 Z31 -3.89209 0.00000 0.00000 0.00065 0.00132 -3.89077 X32 6.17317 -0.00005 0.00000 -0.06315 -0.06334 6.10982 Y32 -1.32846 -0.00003 0.00000 -0.02768 -0.02392 -1.35239 Z32 -6.16584 0.00001 0.00000 -0.00966 -0.01064 -6.17649 X33 4.28969 -0.00012 0.00000 -0.05516 -0.05526 4.23443 Y33 -2.40075 -0.00005 0.00000 -0.01418 -0.01136 -2.41211 Z33 -3.60703 0.00001 0.00000 0.00244 0.00114 -3.60588 X34 7.57422 -0.00003 0.00000 -0.04700 -0.04721 7.52702 Y34 -1.78350 -0.00001 0.00000 -0.03731 -0.03406 -1.81757 Z34 -3.15464 -0.00004 0.00000 -0.01913 -0.02018 -3.17482 X35 -0.72761 -0.00001 0.00000 -0.02743 -0.02779 -0.75540 Y35 -1.11430 0.00013 0.00000 0.01946 0.02107 -1.09323 Z35 -1.88943 0.00010 0.00000 -0.02794 -0.02906 -1.91850 X36 -0.96090 0.00328 0.00000 0.01918 0.01912 -0.94178 Y36 -3.55184 0.00024 0.00000 0.04022 0.04108 -3.51077 Z36 1.07462 -0.00203 0.00000 -0.04278 -0.04450 1.03012 X37 1.54137 -0.00278 0.00000 0.02110 0.02112 1.56250 Y37 -3.92486 -0.00043 0.00000 -0.02641 -0.02501 -3.94988 Z37 0.43912 0.00239 0.00000 0.01601 0.01425 0.45337 X38 -1.00346 -0.00060 0.00000 -0.01912 -0.01991 -1.02337 Y38 1.61121 -0.00060 0.00000 0.01556 0.01716 1.62838 Z38 -2.02882 -0.00066 0.00000 -0.00362 -0.00408 -2.03290 X39 -2.53377 -0.00028 0.00000 -0.02729 -0.02795 -2.56171 Y39 1.14076 0.00136 0.00000 0.03293 0.03476 1.17552 Z39 -3.94061 -0.00017 0.00000 -0.00414 -0.00476 -3.94536 X40 -1.36652 0.00061 0.00000 0.01142 0.01112 -1.35541 Y40 -2.43527 -0.00040 0.00000 0.06783 0.06822 -2.36706 Z40 2.74755 -0.00087 0.00000 -0.06474 -0.06619 2.68136 X41 -3.09435 0.00022 0.00000 0.02181 0.02201 -3.07233 Y41 -5.02079 0.00007 0.00000 0.01930 0.02006 -5.00073 Z41 0.09167 0.00033 0.00000 -0.02871 -0.03087 0.06080 X42 -3.04107 -0.00014 0.00000 0.02279 0.02325 -3.01782 Y42 -6.21464 -0.00006 0.00000 0.00750 0.00885 -6.20579 Z42 -2.26770 -0.00025 0.00000 -0.02194 -0.02439 -2.29209 X43 -5.27006 -0.00026 0.00000 0.02907 0.02925 -5.24081 Y43 -5.22081 -0.00020 0.00000 0.01153 0.01158 -5.20923 Z43 1.57647 -0.00006 0.00000 -0.02106 -0.02333 1.55314 X44 -5.11850 0.00025 0.00000 0.03152 0.03223 -5.08628 Y44 -7.56893 0.00014 0.00000 -0.01651 -0.01529 -7.58422 Z44 -3.11165 0.00006 0.00000 -0.00622 -0.00907 -3.12072 X45 -1.39537 -0.00010 0.00000 0.01691 0.01738 -1.37799 Y45 -6.03521 -0.00006 0.00000 0.01483 0.01674 -6.01847 Z45 -3.47194 -0.00002 0.00000 -0.02910 -0.03145 -3.50339 X46 -7.34513 0.00026 0.00000 0.03721 0.03764 -7.30748 Y46 -6.59177 0.00017 0.00000 -0.01095 -0.01103 -6.60280 Z46 0.73452 0.00007 0.00000 -0.00559 -0.00826 0.72625 X47 -5.33346 0.00003 0.00000 0.02786 0.02784 -5.30562 Y47 -4.29918 0.00002 0.00000 0.02308 0.02267 -4.27651 Z47 3.40682 -0.00014 0.00000 -0.02699 -0.02904 3.37778 X48 -7.27540 0.00009 0.00000 0.03872 0.03941 -7.23599 Y48 -7.76423 -0.00001 0.00000 -0.02659 -0.02608 -7.79031 Z48 -1.61422 0.00002 0.00000 0.00245 -0.00052 -1.61474 X49 -5.06497 0.00007 0.00000 0.03328 0.03418 -5.03079 Y49 -8.46787 -0.00001 0.00000 -0.02759 -0.02591 -8.49379 Z49 -4.95120 0.00006 0.00000 -0.00084 -0.00392 -4.95511 X50 -9.01812 0.00013 0.00000 0.04269 0.04311 -8.97501 Y50 -6.73129 0.00000 0.00000 -0.01717 -0.01781 -6.74910 Z50 1.90757 -0.00001 0.00000 0.00153 -0.00124 1.90633 X51 -8.89789 0.00023 0.00000 0.04590 0.04678 -8.85111 Y51 -8.82021 0.00003 0.00000 -0.04599 -0.04557 -8.86578 Z51 -2.28490 0.00011 0.00000 0.01563 0.01235 -2.27256 X52 1.95263 -0.00031 0.00000 0.02115 0.02142 1.97405 Y52 -5.14074 0.00001 0.00000 -0.05373 -0.05188 -5.19262 Z52 -1.16234 0.00081 0.00000 0.03616 0.03410 -1.12824 X53 3.70333 -0.00011 0.00000 0.01404 0.01390 3.71723 Y53 -3.22294 -0.00022 0.00000 -0.01990 -0.01854 -3.24147 Z53 1.98055 -0.00014 0.00000 0.01524 0.01372 1.99426 X54 6.06962 0.00030 0.00000 0.02030 0.02033 6.08996 Y54 -4.20496 -0.00010 0.00000 -0.01049 -0.00859 -4.21354 Z54 1.31809 0.00013 0.00000 0.01875 0.01706 1.33515 X55 3.50871 0.00003 0.00000 0.00492 0.00448 3.51319 Y55 -1.76701 0.00012 0.00000 -0.01720 -0.01641 -1.78341 Z55 4.18464 0.00013 0.00000 0.01374 0.01258 4.19721 X56 8.18965 -0.00009 0.00000 0.01673 0.01664 8.20629 Y56 -3.71550 -0.00004 0.00000 0.00550 0.00738 -3.70811 Z56 2.77857 -0.00016 0.00000 0.01741 0.01591 2.79448 X57 6.23807 0.00007 0.00000 0.02651 0.02679 6.26486 Y57 -5.37319 -0.00004 0.00000 -0.01419 -0.01185 -5.38504 Z57 -0.35620 0.00008 0.00000 0.02194 0.01997 -0.33623 X58 5.62867 -0.00005 0.00000 0.00148 0.00091 5.62958 Y58 -1.26786 -0.00005 0.00000 -0.00312 -0.00236 -1.27021 Z58 5.63493 -0.00004 0.00000 0.01320 0.01222 5.64715 X59 1.70644 0.00005 0.00000 -0.00086 -0.00144 1.70500 Y59 -0.97796 -0.00019 0.00000 -0.03119 -0.03082 -1.00878 Z59 4.74192 0.00001 0.00000 0.01508 0.01405 4.75597 X60 7.97693 -0.00005 0.00000 0.00705 0.00667 7.98359 Y60 -2.23174 0.00002 0.00000 0.00941 0.01073 -2.22101 Z60 4.93586 -0.00001 0.00000 0.01418 0.01304 4.94890 X61 10.00432 -0.00002 0.00000 0.02169 0.02174 10.02606 Y61 -4.49298 0.00005 0.00000 0.01513 0.01743 -4.47555 Z61 2.23450 0.00003 0.00000 0.02045 0.01882 2.25332 X62 5.45352 -0.00001 0.00000 -0.00504 -0.00583 5.44768 Y62 -0.12335 -0.00002 0.00000 -0.00256 -0.00223 -0.12558 Z62 7.32463 -0.00003 0.00000 0.01200 0.01130 7.33594 X63 9.62960 -0.00005 0.00000 0.00460 0.00411 9.63371 Y63 -1.83822 0.00002 0.00000 0.02147 0.02276 -1.81546 Z63 6.08029 -0.00003 0.00000 0.01353 0.01253 6.09282 Item Value Threshold Converged? Maximum Force 0.003276 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.068217 0.001800 NO RMS Displacement 0.021776 0.001200 NO Predicted change in Energy=-2.872101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.499759 -0.562999 0.682887 2 8 0 3.535959 -1.521696 0.607340 3 6 0 1.239535 -1.307886 0.226921 4 8 0 1.677739 -2.620825 0.002866 5 6 0 -0.529848 -1.750987 -1.472925 6 8 0 -1.380540 -1.218039 -2.459650 7 6 0 -1.470669 -2.100211 -0.322554 8 8 0 -2.470351 -1.103535 -0.473443 9 6 0 -0.827142 -2.134021 1.053691 10 8 0 0.256938 -1.229323 1.237873 11 6 0 2.718251 -3.254910 2.097630 12 6 0 3.766918 -3.762487 -0.157448 13 6 0 2.935956 -2.800672 0.659710 14 6 0 -2.666398 -0.976898 -1.872391 15 6 0 -3.657375 -2.018290 -2.384633 16 6 0 -3.099148 0.430525 -2.212691 17 1 0 2.741509 0.262666 0.016748 18 1 0 2.361465 -0.199730 1.706255 19 1 0 -0.032653 -2.642440 -1.862435 20 1 0 -1.913731 -3.089942 -0.488821 21 1 0 -1.568133 -1.883564 1.811283 22 1 0 -0.470515 -3.151679 1.233879 23 1 0 2.203443 -4.217682 2.109220 24 1 0 2.108955 -2.529687 2.640051 25 1 0 3.680347 -3.361903 2.602294 26 1 0 3.292399 -4.744860 -0.181196 27 1 0 4.759428 -3.863333 0.285078 28 1 0 3.861760 -3.380510 -1.174626 29 1 0 -3.735845 -1.948213 -3.471201 30 1 0 -4.642653 -1.839329 -1.948708 31 1 0 -3.337751 -3.030545 -2.131582 32 1 0 -3.252283 0.510542 -3.290657 33 1 0 -2.319198 1.127384 -1.912741 34 1 0 -4.033920 0.675436 -1.707013 35 8 0 0.359064 0.623807 -1.001701 36 6 0 0.343416 1.884818 0.576465 37 6 0 -0.992921 2.018005 0.260583 38 6 0 0.612865 -0.800082 -1.079915 39 8 0 1.415285 -0.483821 -2.080129 40 1 0 0.600456 1.286148 1.444368 41 6 0 1.410959 2.765460 0.085841 42 6 0 1.344324 3.416452 -1.150891 43 6 0 2.538986 2.953312 0.888871 44 6 0 2.382996 4.234661 -1.568208 45 1 0 0.492923 3.259372 -1.802160 46 6 0 3.576089 3.779417 0.472578 47 1 0 2.602478 2.450342 1.848081 48 6 0 3.501157 4.420368 -0.758079 49 1 0 2.325425 4.725871 -2.532687 50 1 0 4.443941 3.916227 1.107189 51 1 0 4.312275 5.058885 -1.089649 52 1 0 -1.253284 2.668483 -0.569767 53 6 0 -2.108178 1.544411 1.058999 54 6 0 -3.396612 1.964764 0.704018 55 6 0 -1.951518 0.767204 2.215444 56 6 0 -4.499548 1.600429 1.460918 57 1 0 -3.528755 2.588037 -0.173029 58 6 0 -3.054118 0.398838 2.967321 59 1 0 -0.968525 0.428593 2.515603 60 6 0 -4.331611 0.809028 2.591581 61 1 0 -5.488441 1.934641 1.169955 62 1 0 -2.919473 -0.210106 3.853803 63 1 0 -5.191136 0.518858 3.184876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558155 0.1303473 0.0980553 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.0699156137 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.0044718104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.001355 0.001287 -0.010170 Ang= -1.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43411248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 309. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3369 624. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 309. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3800 3790. Error on total polarization charges = 0.01521 SCF Done: E(RwB97XD) = -1535.14640222 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015200 0.000081162 0.000000387 2 8 0.000034718 0.000081249 0.000017093 3 6 -0.000035482 -0.000039010 -0.000077707 4 8 -0.000022755 -0.000041186 0.000086033 5 6 -0.000024362 0.000050404 0.000054311 6 8 0.000082294 0.000005229 -0.000009689 7 6 0.000002392 0.000009772 -0.000048720 8 8 -0.000068068 0.000095566 -0.000000229 9 6 -0.000036782 -0.000034989 0.000012607 10 8 -0.000006503 0.000175762 0.000073225 11 6 -0.000008468 0.000010495 0.000028660 12 6 0.000024523 0.000022836 0.000059421 13 6 -0.000013928 -0.000015575 -0.000015659 14 6 -0.000097131 0.000023266 -0.000014239 15 6 -0.000025577 -0.000030262 0.000008493 16 6 -0.000038108 0.000018179 -0.000030785 17 1 -0.000020549 0.000061817 -0.000019754 18 1 -0.000013317 -0.000023085 0.000038266 19 1 0.000042704 -0.000049342 0.000029655 20 1 -0.000010915 -0.000076386 0.000010993 21 1 -0.000029190 -0.000021675 -0.000006837 22 1 -0.000000591 -0.000044643 0.000011088 23 1 -0.000022619 -0.000025240 0.000021204 24 1 -0.000022719 0.000022119 -0.000018635 25 1 0.000003000 0.000017609 0.000014515 26 1 -0.000009655 -0.000017359 0.000022979 27 1 0.000032982 0.000035825 0.000004806 28 1 0.000015712 0.000035431 0.000017802 29 1 -0.000012914 -0.000028978 0.000000910 30 1 -0.000033962 -0.000030824 -0.000002939 31 1 -0.000006542 -0.000043139 0.000003817 32 1 -0.000063851 -0.000011433 0.000028161 33 1 -0.000080413 -0.000015447 -0.000037672 34 1 -0.000065086 -0.000059488 0.000019845 35 8 0.000120287 0.000095119 0.000328261 36 6 0.002699990 -0.000215767 -0.001463475 37 6 -0.002746866 -0.000034358 0.001288857 38 6 -0.000378479 -0.000529798 -0.000540194 39 8 -0.000239061 0.001036143 -0.000199519 40 1 0.000515255 -0.000433800 -0.000753051 41 6 0.000248981 0.000135148 0.000213226 42 6 -0.000146257 -0.000162246 -0.000222909 43 6 -0.000329852 -0.000177257 -0.000046609 44 6 0.000296725 0.000145392 0.000078783 45 1 -0.000068743 -0.000049856 0.000003626 46 6 0.000262492 0.000147426 0.000104058 47 1 -0.000025397 -0.000008667 -0.000109365 48 6 0.000067346 0.000003142 0.000019021 49 1 0.000073330 0.000019216 0.000061234 50 1 0.000112307 0.000002989 -0.000007700 51 1 0.000255544 0.000084162 0.000108979 52 1 -0.000284694 0.000041048 0.000820666 53 6 0.000092874 -0.000140417 0.000046306 54 6 0.000154607 -0.000055655 0.000122567 55 6 0.000032496 0.000084401 0.000095837 56 6 -0.000082014 -0.000007193 -0.000139659 57 1 0.000042600 -0.000021381 0.000047491 58 6 -0.000000711 -0.000062393 -0.000035850 59 1 -0.000006762 -0.000107686 -0.000070820 60 6 -0.000049543 0.000048149 -0.000011534 61 1 -0.000035038 0.000043576 0.000022753 62 1 -0.000006473 -0.000022726 -0.000010709 63 1 -0.000058985 0.000004634 -0.000031672 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746866 RMS 0.000352836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12982 0.00012 0.00036 0.00039 0.00046 Eigenvalues --- 0.00049 0.00058 0.00075 0.00119 0.00123 Eigenvalues --- 0.00177 0.00184 0.00192 0.00253 0.00291 Eigenvalues --- 0.00311 0.00348 0.00394 0.00441 0.00573 Eigenvalues --- 0.00672 0.00723 0.00832 0.00896 0.00946 Eigenvalues --- 0.01099 0.01139 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01862 0.01934 0.01997 0.02436 Eigenvalues --- 0.02527 0.02781 0.02968 0.03185 0.03202 Eigenvalues --- 0.03265 0.03368 0.03488 0.03656 0.03862 Eigenvalues --- 0.04239 0.04825 0.05092 0.05108 0.05195 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06216 Eigenvalues --- 0.06335 0.06462 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07552 0.07752 0.07901 Eigenvalues --- 0.08229 0.08492 0.08774 0.09376 0.09605 Eigenvalues --- 0.09752 0.09872 0.10304 0.10333 0.10400 Eigenvalues --- 0.10514 0.10605 0.10671 0.11346 0.11653 Eigenvalues --- 0.11762 0.11792 0.12253 0.12569 0.12928 Eigenvalues --- 0.13204 0.13718 0.14795 0.14879 0.15708 Eigenvalues --- 0.16033 0.17494 0.17859 0.18393 0.18613 Eigenvalues --- 0.18649 0.19357 0.20018 0.20581 0.20648 Eigenvalues --- 0.20698 0.21306 0.21962 0.22079 0.22414 Eigenvalues --- 0.22801 0.23553 0.24649 0.24929 0.25559 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34256 0.36904 0.37670 0.37874 0.40480 Eigenvalues --- 0.40960 0.43128 0.44619 0.45140 0.45961 Eigenvalues --- 0.48363 0.50927 0.54338 0.56066 0.56844 Eigenvalues --- 0.56863 0.58132 0.60592 0.62343 0.63189 Eigenvalues --- 0.64243 0.66843 0.68548 0.68666 0.70085 Eigenvalues --- 0.71952 0.74988 0.75140 0.76091 0.78536 Eigenvalues --- 0.79127 0.79419 0.79660 0.80690 0.80934 Eigenvalues --- 0.82915 0.83719 0.84382 0.85057 0.85268 Eigenvalues --- 0.85826 0.86238 0.86718 0.87079 0.87976 Eigenvalues --- 0.89495 0.90007 0.91375 0.93195 0.94527 Eigenvalues --- 0.98177 1.01983 1.02449 1.03835 1.10728 Eigenvalues --- 1.10871 1.13466 1.13981 1.25055 1.30444 Eigenvalues --- 1.30644 1.30773 1.33085 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59884 -0.45092 0.32817 0.32705 0.20529 Y37 Z36 Z37 X38 Z38 1 0.17556 -0.16914 -0.14916 -0.13683 -0.13567 RFO step: Lambda0=7.587821277D-07 Lambda=-3.62051883D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 TrRot= -0.000433 0.001749 -0.000630 1.437986 -0.000243 -1.437763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64762 0.00002 0.00000 -0.00936 -0.01015 -4.65778 Y1 1.41439 0.00008 0.00000 0.01879 0.01920 1.43359 Z1 1.25816 0.00000 0.00000 0.00347 0.00304 1.26119 X2 -6.45779 0.00003 0.00000 -0.00402 -0.00525 -6.46304 Y2 3.37442 0.00008 0.00000 0.02421 0.02424 3.39866 Z2 1.12258 0.00002 0.00000 0.00783 0.00781 1.13039 X3 -2.15531 -0.00004 0.00000 -0.00676 -0.00779 -2.16311 Y3 2.64413 -0.00004 0.00000 0.01356 0.01472 2.65885 Z3 0.43873 -0.00008 0.00000 0.00350 0.00344 0.44218 X4 -2.78407 -0.00002 0.00000 0.00056 -0.00104 -2.78511 Y4 5.18746 -0.00004 0.00000 0.01648 0.01759 5.20506 Z4 0.04256 0.00009 0.00000 0.01139 0.01192 0.05448 X5 1.27650 -0.00002 0.00000 -0.00956 -0.01064 1.26586 Y5 3.26189 0.00005 0.00000 0.01223 0.01492 3.27682 Z5 -2.72997 0.00005 0.00000 -0.00061 -0.00041 -2.73038 X6 2.82049 0.00008 0.00000 -0.01706 -0.01783 2.80267 Y6 2.15784 0.00001 0.00000 0.01251 0.01599 2.17383 Z6 -4.59347 -0.00001 0.00000 -0.00694 -0.00695 -4.60042 X7 3.07745 0.00000 0.00000 -0.00383 -0.00508 3.07237 Y7 3.75276 0.00001 0.00000 -0.00712 -0.00456 3.74820 Z7 -0.53046 -0.00005 0.00000 -0.00131 -0.00094 -0.53140 X8 4.81772 -0.00007 0.00000 -0.02224 -0.02303 4.79469 Y8 1.73223 0.00010 0.00000 -0.02220 -0.01919 1.71304 Z8 -0.82439 0.00000 0.00000 -0.00698 -0.00705 -0.83144 X9 1.84293 -0.00004 0.00000 -0.00034 -0.00170 1.84123 Y9 3.87631 -0.00003 0.00000 -0.00377 -0.00211 3.87420 Z9 2.05941 0.00001 0.00000 -0.00010 0.00026 2.05967 X10 -0.33559 -0.00001 0.00000 -0.00563 -0.00665 -0.34225 Y10 2.32648 0.00018 0.00000 0.00406 0.00517 2.33165 Z10 2.36417 0.00007 0.00000 0.00084 0.00076 2.36493 X11 -4.69268 -0.00001 0.00000 0.00504 0.00303 -4.68965 Y11 6.48204 0.00001 0.00000 0.01209 0.01183 6.49387 Z11 3.99898 0.00003 0.00000 0.01524 0.01602 4.01501 X12 -6.54951 0.00002 0.00000 0.00869 0.00656 -6.54295 Y12 7.64886 0.00002 0.00000 0.02895 0.02930 7.67817 Z12 -0.26694 0.00006 0.00000 0.01875 0.01976 -0.24718 X13 -5.14106 -0.00001 0.00000 0.00241 0.00066 -5.14039 Y13 5.69443 -0.00002 0.00000 0.02021 0.02051 5.71495 Z13 1.26616 -0.00002 0.00000 0.01332 0.01390 1.28006 X14 5.19606 -0.00010 0.00000 -0.02591 -0.02657 5.16950 Y14 1.50006 0.00002 0.00000 -0.02200 -0.01826 1.48181 Z14 -3.46754 -0.00001 0.00000 -0.00767 -0.00778 -3.47532 X15 7.22568 -0.00003 0.00000 -0.00272 -0.00374 7.22194 Y15 3.32931 -0.00003 0.00000 -0.04596 -0.04154 3.28777 Z15 -4.39017 0.00001 0.00000 -0.00337 -0.00298 -4.39315 X16 5.81182 -0.00004 0.00000 -0.06181 -0.06183 5.74999 Y16 -1.20627 0.00002 0.00000 -0.02922 -0.02519 -1.23146 Z16 -4.14030 -0.00003 0.00000 -0.01282 -0.01356 -4.15386 X17 -5.21092 -0.00002 0.00000 -0.01448 -0.01490 -5.22582 Y17 -0.08881 0.00006 0.00000 0.02218 0.02277 -0.06603 Z17 -0.02672 -0.00002 0.00000 0.00150 0.00068 -0.02604 X18 -4.46047 -0.00001 0.00000 -0.00976 -0.01045 -4.47093 Y18 0.68401 -0.00002 0.00000 0.01469 0.01468 0.69869 Z18 3.18455 0.00004 0.00000 0.00214 0.00153 3.18608 X19 0.47811 0.00004 0.00000 -0.00192 -0.00337 0.47474 Y19 5.02403 -0.00005 0.00000 0.01861 0.02130 5.04533 Z19 -3.45102 0.00003 0.00000 0.00706 0.00766 -3.44335 X20 4.06045 -0.00001 0.00000 0.01154 0.00989 4.07034 Y20 5.55641 -0.00008 0.00000 -0.01482 -0.01197 5.54444 Z20 -0.81046 0.00001 0.00000 0.00187 0.00270 -0.80775 X21 3.18729 -0.00003 0.00000 -0.00131 -0.00259 3.18470 Y21 3.27667 -0.00002 0.00000 -0.00992 -0.00830 3.26837 Z21 3.49729 -0.00001 0.00000 -0.00182 -0.00156 3.49573 X22 1.31663 0.00000 0.00000 0.00738 0.00557 1.32220 Y22 5.84124 -0.00004 0.00000 -0.00203 -0.00057 5.84067 Z22 2.42062 0.00001 0.00000 0.00168 0.00250 2.42312 X23 -3.58198 -0.00002 0.00000 0.01011 0.00772 -3.57426 Y23 8.21990 -0.00003 0.00000 0.00867 0.00864 8.22854 Z23 4.05559 0.00002 0.00000 0.01962 0.02086 4.07645 X24 -3.66176 -0.00002 0.00000 0.00083 -0.00089 -3.66264 Y24 5.01276 0.00002 0.00000 0.00646 0.00619 5.01894 Z24 5.01535 -0.00002 0.00000 0.01133 0.01179 5.02714 X25 -6.49947 0.00000 0.00000 0.00610 0.00399 -6.49548 Y25 6.81213 0.00002 0.00000 0.01522 0.01433 6.82646 Z25 4.93835 0.00001 0.00000 0.01618 0.01699 4.95534 X26 -5.51113 -0.00001 0.00000 0.01537 0.01284 -5.49829 Y26 9.43045 -0.00002 0.00000 0.02510 0.02568 9.45614 Z26 -0.27729 0.00002 0.00000 0.02325 0.02472 -0.25257 X27 -8.41327 0.00003 0.00000 0.01020 0.00797 -8.40530 Y27 7.97340 0.00004 0.00000 0.03413 0.03387 8.00727 Z27 0.55432 0.00000 0.00000 0.01996 0.02099 0.57531 X28 -6.76411 0.00002 0.00000 0.00587 0.00395 -6.76016 Y28 6.96877 0.00004 0.00000 0.03508 0.03585 7.00462 Z28 -2.20069 0.00002 0.00000 0.01693 0.01777 -2.18292 X29 7.38465 -0.00001 0.00000 -0.00375 -0.00468 7.37997 Y29 3.21310 -0.00003 0.00000 -0.04330 -0.03836 3.17474 Z29 -6.44367 0.00000 0.00000 -0.00359 -0.00322 -6.44689 X30 9.04707 -0.00003 0.00000 -0.00911 -0.01005 9.03702 Y30 2.83660 -0.00003 0.00000 -0.07065 -0.06603 2.77056 Z30 -3.55384 0.00000 0.00000 -0.00384 -0.00351 -3.55735 X31 6.76686 -0.00001 0.00000 0.02063 0.01915 6.78602 Y31 5.27680 -0.00004 0.00000 -0.04154 -0.03734 5.23946 Z31 -3.89077 0.00000 0.00000 0.00138 0.00223 -3.88855 X32 6.10982 -0.00006 0.00000 -0.06999 -0.06992 6.03990 Y32 -1.35239 -0.00001 0.00000 -0.03047 -0.02588 -1.37827 Z32 -6.17649 0.00003 0.00000 -0.01390 -0.01467 -6.19116 X33 4.23443 -0.00008 0.00000 -0.07598 -0.07576 4.15867 Y33 -2.41211 -0.00002 0.00000 -0.00948 -0.00594 -2.41805 Z33 -3.60588 -0.00004 0.00000 -0.00981 -0.01089 -3.61678 X34 7.52702 -0.00007 0.00000 -0.06641 -0.06633 7.46069 Y34 -1.81757 -0.00006 0.00000 -0.05200 -0.04782 -1.86539 Z34 -3.17482 0.00002 0.00000 -0.01901 -0.01985 -3.19467 X35 -0.75540 0.00012 0.00000 -0.02053 -0.02066 -0.77606 Y35 -1.09323 0.00010 0.00000 0.02053 0.02257 -1.07066 Z35 -1.91850 0.00033 0.00000 -0.01827 -0.01919 -1.93768 X36 -0.94178 0.00270 0.00000 0.01436 0.01467 -0.92711 Y36 -3.51077 -0.00022 0.00000 0.01867 0.01997 -3.49080 Z36 1.03012 -0.00146 0.00000 -0.02922 -0.03072 0.99940 X37 1.56250 -0.00275 0.00000 0.01179 0.01223 1.57472 Y37 -3.94988 -0.00003 0.00000 -0.01181 -0.00982 -3.95969 Z37 0.45337 0.00129 0.00000 0.00903 0.00750 0.46087 X38 -1.02337 -0.00038 0.00000 -0.01379 -0.01453 -1.03790 Y38 1.62838 -0.00053 0.00000 0.01771 0.01971 1.64809 Z38 -2.03290 -0.00054 0.00000 -0.00180 -0.00207 -2.03497 X39 -2.56171 -0.00024 0.00000 -0.02266 -0.02323 -2.58495 Y39 1.17552 0.00104 0.00000 0.03329 0.03542 1.21094 Z39 -3.94536 -0.00020 0.00000 -0.00045 -0.00087 -3.94624 X40 -1.35541 0.00052 0.00000 0.00830 0.00831 -1.34710 Y40 -2.36706 -0.00043 0.00000 0.03045 0.03126 -2.33579 Z40 2.68136 -0.00075 0.00000 -0.04162 -0.04286 2.63850 X41 -3.07233 0.00025 0.00000 0.02017 0.02085 -3.05149 Y41 -5.00073 0.00014 0.00000 0.00492 0.00598 -4.99475 Z41 0.06080 0.00021 0.00000 -0.02379 -0.02573 0.03507 X42 -3.01782 -0.00015 0.00000 0.03102 0.03204 -2.98578 Y42 -6.20579 -0.00016 0.00000 -0.01197 -0.01033 -6.21612 Z42 -2.29209 -0.00022 0.00000 -0.01485 -0.01707 -2.30916 X43 -5.24081 -0.00033 0.00000 0.01893 0.01961 -5.22120 Y43 -5.20923 -0.00018 0.00000 0.00550 0.00572 -5.20352 Z43 1.55314 -0.00005 0.00000 -0.02680 -0.02885 1.52429 X44 -5.08628 0.00030 0.00000 0.04121 0.04258 -5.04370 Y44 -7.58422 0.00015 0.00000 -0.03126 -0.02988 -7.61410 Z44 -3.12072 0.00008 0.00000 -0.00766 -0.01029 -3.13101 X45 -1.37799 -0.00007 0.00000 0.03231 0.03334 -1.34465 Y45 -6.01847 -0.00005 0.00000 -0.01367 -0.01138 -6.02985 Z45 -3.50339 0.00000 0.00000 -0.01283 -0.01496 -3.51835 X46 -7.30748 0.00026 0.00000 0.02895 0.02997 -7.27752 Y46 -6.60280 0.00015 0.00000 -0.01311 -0.01316 -6.61595 Z46 0.72625 0.00010 0.00000 -0.01970 -0.02216 0.70410 X47 -5.30562 -0.00003 0.00000 0.01041 0.01081 -5.29481 Y47 -4.27651 -0.00001 0.00000 0.02002 0.01978 -4.25673 Z47 3.37778 -0.00011 0.00000 -0.03447 -0.03629 3.34149 X48 -7.23599 0.00007 0.00000 0.04048 0.04185 -7.19414 Y48 -7.79031 0.00000 0.00000 -0.03259 -0.03205 -7.82236 Z48 -1.61474 0.00002 0.00000 -0.00960 -0.01234 -1.62708 X49 -5.03079 0.00007 0.00000 0.05021 0.05184 -4.97896 Y49 -8.49379 0.00002 0.00000 -0.04614 -0.04431 -8.53809 Z49 -4.95511 0.00006 0.00000 -0.00016 -0.00301 -4.95812 X50 -8.97501 0.00011 0.00000 0.02827 0.02929 -8.94572 Y50 -6.74910 0.00000 0.00000 -0.01378 -0.01448 -6.76357 Z50 1.90633 -0.00001 0.00000 -0.02120 -0.02374 1.88259 X51 -8.85111 0.00026 0.00000 0.04911 0.05074 -8.80037 Y51 -8.86578 0.00008 0.00000 -0.04914 -0.04881 -8.91459 Z51 -2.27256 0.00011 0.00000 -0.00301 -0.00607 -2.27863 X52 1.97405 -0.00028 0.00000 0.01546 0.01623 1.99028 Y52 -5.19262 0.00004 0.00000 -0.02954 -0.02709 -5.21970 Z52 -1.12824 0.00082 0.00000 0.02451 0.02269 -1.10555 X53 3.71723 0.00009 0.00000 0.00563 0.00586 3.72309 Y53 -3.24147 -0.00014 0.00000 -0.00747 -0.00537 -3.24684 Z53 1.99426 0.00005 0.00000 0.01205 0.01076 2.00502 X54 6.08996 0.00015 0.00000 0.01060 0.01106 6.10102 Y54 -4.21354 -0.00006 0.00000 -0.00082 0.00196 -4.21158 Z54 1.33515 0.00012 0.00000 0.01759 0.01614 1.35129 X55 3.51319 0.00003 0.00000 -0.00415 -0.00432 3.50887 Y55 -1.78341 0.00008 0.00000 -0.00508 -0.00357 -1.78698 Z55 4.19721 0.00010 0.00000 0.01007 0.00912 4.20634 X56 8.20629 -0.00008 0.00000 0.00629 0.00659 8.21288 Y56 -3.70811 -0.00001 0.00000 0.01238 0.01528 -3.69283 Z56 2.79448 -0.00014 0.00000 0.01843 0.01717 2.81165 X57 6.26486 0.00004 0.00000 0.01703 0.01781 6.28267 Y57 -5.38504 -0.00002 0.00000 -0.00455 -0.00132 -5.38636 Z57 -0.33623 0.00005 0.00000 0.02080 0.01907 -0.31716 X58 5.62958 0.00000 0.00000 -0.00856 -0.00890 5.62069 Y58 -1.27021 -0.00006 0.00000 0.00556 0.00720 -1.26301 Z58 5.64715 -0.00004 0.00000 0.01241 0.01165 5.65881 X59 1.70500 -0.00001 0.00000 -0.00944 -0.00979 1.69521 Y59 -1.00878 -0.00011 0.00000 -0.01452 -0.01354 -1.02232 Z59 4.75597 -0.00007 0.00000 0.00635 0.00552 4.76149 X60 7.98359 -0.00005 0.00000 -0.00350 -0.00360 7.98000 Y60 -2.22101 0.00005 0.00000 0.01577 0.01810 -2.20291 Z60 4.94890 -0.00001 0.00000 0.01549 0.01458 4.96348 X61 10.02606 -0.00004 0.00000 0.01073 0.01122 10.03728 Y61 -4.47555 0.00004 0.00000 0.01996 0.02340 -4.45216 Z61 2.25332 0.00002 0.00000 0.02278 0.02140 2.27473 X62 5.44768 -0.00001 0.00000 -0.01545 -0.01610 5.43158 Y62 -0.12558 -0.00002 0.00000 0.00601 0.00720 -0.11838 Z62 7.33594 -0.00001 0.00000 0.01132 0.01084 7.34678 X63 9.63371 -0.00006 0.00000 -0.00663 -0.00686 9.62685 Y63 -1.81546 0.00000 0.00000 0.02539 0.02781 -1.78765 Z63 6.09282 -0.00003 0.00000 0.01655 0.01580 6.10862 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.075759 0.001800 NO RMS Displacement 0.021758 0.001200 NO Predicted change in Energy=-1.593938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.512946 -0.534509 0.686289 2 8 0 3.562050 -1.479139 0.610203 3 6 0 1.264001 -1.294891 0.224867 4 8 0 1.719961 -2.601499 -0.000468 5 6 0 -0.493909 -1.757697 -1.482044 6 8 0 -1.347571 -1.233670 -2.470970 7 6 0 -1.434731 -2.117519 -0.335067 8 8 0 -2.441167 -1.127512 -0.485696 9 6 0 -0.794560 -2.149300 1.042639 10 8 0 0.277641 -1.231955 1.233244 11 6 0 2.764723 -3.226413 2.095073 12 6 0 3.823854 -3.715553 -0.158949 13 6 0 2.979094 -2.766142 0.658557 14 6 0 -2.635111 -0.997452 -1.884700 15 6 0 -3.621765 -2.040882 -2.401035 16 6 0 -3.071439 0.410004 -2.221591 17 1 0 2.745232 0.296541 0.023341 18 1 0 2.367224 -0.176108 1.710442 19 1 0 0.014478 -2.642992 -1.870927 20 1 0 -1.869975 -3.110224 -0.504994 21 1 0 -1.540461 -1.911079 1.799330 22 1 0 -0.425806 -3.163215 1.219559 23 1 0 2.262655 -4.195911 2.103671 24 1 0 2.144907 -2.510452 2.637870 25 1 0 3.727227 -3.321916 2.601264 26 1 0 3.361573 -4.703687 -0.185656 27 1 0 4.816629 -3.805235 0.285303 28 1 0 3.915891 -3.330421 -1.175192 29 1 0 -3.698995 -1.968357 -3.487528 30 1 0 -4.608338 -1.866566 -1.965863 31 1 0 -3.298327 -3.052545 -2.149848 32 1 0 -3.219914 0.493643 -3.299927 33 1 0 -2.294889 1.108240 -1.915638 34 1 0 -4.009500 0.649711 -1.719333 35 8 0 0.362064 0.625270 -1.007705 36 6 0 0.305179 1.877847 0.570265 37 6 0 -1.033019 2.006702 0.273369 38 6 0 0.635182 -0.792963 -1.083418 39 8 0 1.439377 -0.466904 -2.080217 40 1 0 0.574354 1.273581 1.429164 41 6 0 1.355341 2.784799 0.088436 42 6 0 1.273513 3.448665 -1.140548 43 6 0 2.479633 2.986882 0.892580 44 6 0 2.293104 4.295067 -1.548451 45 1 0 0.424994 3.281707 -1.792851 46 6 0 3.497655 3.840801 0.485681 47 1 0 2.555007 2.473383 1.845410 48 6 0 3.407187 4.495783 -0.736655 49 1 0 2.223583 4.797096 -2.506683 50 1 0 4.362526 3.989047 1.121552 51 1 0 4.202992 5.157086 -1.060351 52 1 0 -1.305471 2.665766 -0.546042 53 6 0 -2.138275 1.509426 1.069358 54 6 0 -3.435098 1.906762 0.717066 55 6 0 -1.965589 0.728710 2.221429 56 6 0 -4.530256 1.514380 1.470813 57 1 0 -3.579523 2.533517 -0.155604 58 6 0 -3.060422 0.333664 2.970955 59 1 0 -0.975385 0.409894 2.519768 60 6 0 -4.345971 0.719257 2.596543 61 1 0 -5.525958 1.829677 1.181998 62 1 0 -2.913673 -0.277039 3.854288 63 1 0 -5.199495 0.407555 3.187575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1552876 0.1305587 0.0981136 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.7921190715 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.7266884837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.002218 0.000808 -0.008160 Ang= -0.97 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43616907. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3785. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3795 136. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3785. Iteration 1 A^-1*A deviation from orthogonality is 5.19D-15 for 3809 2233. Error on total polarization charges = 0.01520 SCF Done: E(RwB97XD) = -1535.14655470 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001549 -0.000000052 0.000000303 2 8 0.000018139 0.000062166 0.000022446 3 6 0.000043681 0.000007691 -0.000042778 4 8 -0.000013725 -0.000028150 0.000036944 5 6 0.000047891 0.000029635 0.000030826 6 8 0.000137082 -0.000023877 0.000035972 7 6 0.000044148 -0.000007628 -0.000055059 8 8 -0.000132117 0.000148816 -0.000055131 9 6 -0.000021596 -0.000010844 0.000003158 10 8 -0.000010692 0.000086175 0.000013066 11 6 0.000009273 -0.000005190 0.000021819 12 6 0.000023185 0.000012551 0.000038096 13 6 -0.000010513 -0.000046670 0.000004196 14 6 -0.000060979 0.000012169 -0.000041851 15 6 -0.000042917 -0.000040264 0.000054744 16 6 -0.000054006 0.000091382 0.000031612 17 1 0.000000268 0.000048451 -0.000004887 18 1 -0.000001701 0.000009287 0.000018495 19 1 0.000034278 -0.000039362 0.000030688 20 1 -0.000041016 -0.000117802 0.000002698 21 1 -0.000020604 -0.000004334 -0.000005875 22 1 0.000004633 -0.000037479 -0.000000855 23 1 -0.000014273 -0.000027337 0.000013091 24 1 -0.000022566 0.000024583 -0.000005579 25 1 0.000004036 0.000003432 0.000016748 26 1 -0.000012461 -0.000025636 0.000016476 27 1 0.000014007 0.000016293 0.000016364 28 1 0.000008484 0.000027207 0.000019584 29 1 -0.000001880 -0.000019239 -0.000008050 30 1 -0.000108270 -0.000006308 -0.000036301 31 1 0.000025000 -0.000119328 -0.000009149 32 1 -0.000043068 0.000012855 0.000020855 33 1 0.000023222 0.000026034 -0.000060236 34 1 -0.000124070 -0.000002729 -0.000040055 35 8 -0.000132921 0.000399602 -0.000133747 36 6 0.000898912 -0.000195217 -0.000568380 37 6 -0.000860457 -0.000398018 0.000369817 38 6 -0.000174350 -0.000191442 -0.000235515 39 8 0.000049331 0.000339829 0.000041783 40 1 0.000121460 -0.000000695 -0.000256969 41 6 0.000213191 0.000033806 -0.000160143 42 6 -0.000169510 -0.000090487 0.000008749 43 6 -0.000333567 -0.000100779 -0.000006763 44 6 0.000299091 0.000097948 0.000003088 45 1 0.000096432 0.000026928 -0.000059020 46 6 0.000202875 0.000016994 -0.000040681 47 1 -0.000050884 -0.000067490 -0.000131399 48 6 -0.000071960 0.000040070 0.000172535 49 1 0.000073243 0.000061662 0.000117247 50 1 -0.000005699 -0.000013511 0.000023621 51 1 0.000183889 0.000087903 0.000109202 52 1 -0.000132963 -0.000012999 0.000538503 53 6 0.000137928 -0.000031399 0.000122120 54 6 0.000033103 -0.000038308 0.000130979 55 6 0.000019138 0.000024724 -0.000003389 56 6 -0.000034340 0.000020257 -0.000048793 57 1 0.000026844 0.000009726 0.000028753 58 6 -0.000007143 -0.000045850 -0.000023314 59 1 0.000057041 -0.000066435 -0.000022880 60 6 -0.000030888 0.000023600 -0.000028071 61 1 -0.000046371 0.000037235 0.000019311 62 1 -0.000003047 -0.000021429 -0.000017640 63 1 -0.000057701 -0.000002722 -0.000031382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898912 RMS 0.000142577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12983 0.00017 0.00035 0.00041 0.00046 Eigenvalues --- 0.00053 0.00058 0.00076 0.00118 0.00124 Eigenvalues --- 0.00177 0.00184 0.00192 0.00250 0.00288 Eigenvalues --- 0.00310 0.00347 0.00394 0.00440 0.00573 Eigenvalues --- 0.00671 0.00723 0.00833 0.00895 0.00946 Eigenvalues --- 0.01100 0.01139 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01862 0.01933 0.01997 0.02436 Eigenvalues --- 0.02527 0.02781 0.02968 0.03185 0.03202 Eigenvalues --- 0.03266 0.03368 0.03488 0.03655 0.03862 Eigenvalues --- 0.04239 0.04824 0.05093 0.05108 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06216 Eigenvalues --- 0.06335 0.06461 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07552 0.07752 0.07900 Eigenvalues --- 0.08229 0.08492 0.08774 0.09375 0.09606 Eigenvalues --- 0.09752 0.09872 0.10305 0.10333 0.10400 Eigenvalues --- 0.10514 0.10604 0.10672 0.11346 0.11653 Eigenvalues --- 0.11763 0.11791 0.12253 0.12569 0.12928 Eigenvalues --- 0.13204 0.13718 0.14795 0.14879 0.15708 Eigenvalues --- 0.16033 0.17493 0.17860 0.18393 0.18613 Eigenvalues --- 0.18649 0.19358 0.20018 0.20581 0.20648 Eigenvalues --- 0.20698 0.21307 0.21962 0.22079 0.22416 Eigenvalues --- 0.22801 0.23552 0.24647 0.24929 0.25559 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34257 0.36903 0.37670 0.37874 0.40484 Eigenvalues --- 0.40961 0.43128 0.44617 0.45140 0.45961 Eigenvalues --- 0.48363 0.50928 0.54338 0.56065 0.56844 Eigenvalues --- 0.56863 0.58132 0.60591 0.62343 0.63189 Eigenvalues --- 0.64243 0.66843 0.68548 0.68666 0.70085 Eigenvalues --- 0.71952 0.74988 0.75141 0.76091 0.78538 Eigenvalues --- 0.79127 0.79419 0.79661 0.80690 0.80935 Eigenvalues --- 0.82915 0.83719 0.84385 0.85058 0.85266 Eigenvalues --- 0.85827 0.86239 0.86721 0.87078 0.87976 Eigenvalues --- 0.89495 0.90006 0.91375 0.93196 0.94527 Eigenvalues --- 0.98177 1.01983 1.02449 1.03835 1.10727 Eigenvalues --- 1.10872 1.13466 1.13981 1.25054 1.30444 Eigenvalues --- 1.30644 1.30773 1.33085 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59929 -0.45140 0.32871 0.32627 0.20471 Y37 Z36 Z37 X38 Z38 1 0.17591 -0.16835 -0.14935 -0.13643 -0.13564 RFO step: Lambda0=8.343346091D-07 Lambda=-1.84927458D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.643 TrRot= -0.000336 0.001654 -0.000663 1.121858 -0.000205 -1.121670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65778 0.00000 0.00000 -0.00513 -0.00585 -4.66362 Y1 1.43359 0.00000 0.00000 0.01516 0.01570 1.44929 Z1 1.26119 0.00000 0.00000 0.00354 0.00273 1.26392 X2 -6.46304 0.00002 0.00000 -0.00122 -0.00230 -6.46534 Y2 3.39866 0.00006 0.00000 0.01916 0.01938 3.41805 Z2 1.13039 0.00002 0.00000 0.01082 0.01021 1.14061 X3 -2.16311 0.00004 0.00000 -0.00390 -0.00478 -2.16789 Y3 2.65885 0.00001 0.00000 0.01193 0.01309 2.67195 Z3 0.44218 -0.00004 0.00000 0.00140 0.00104 0.44321 X4 -2.78511 -0.00001 0.00000 0.00007 -0.00125 -2.78636 Y4 5.20506 -0.00003 0.00000 0.01375 0.01487 5.21993 Z4 0.05448 0.00004 0.00000 0.00822 0.00828 0.06276 X5 1.26586 0.00005 0.00000 -0.00699 -0.00770 1.25816 Y5 3.27682 0.00003 0.00000 0.01039 0.01279 3.28960 Z5 -2.73038 0.00003 0.00000 -0.00300 -0.00295 -2.73333 X6 2.80267 0.00014 0.00000 -0.01410 -0.01444 2.78822 Y6 2.17383 -0.00002 0.00000 0.01126 0.01429 2.18812 Z6 -4.60042 0.00004 0.00000 -0.00916 -0.00917 -4.60960 X7 3.07237 0.00004 0.00000 -0.00133 -0.00233 3.07005 Y7 3.74820 -0.00001 0.00000 -0.00584 -0.00351 3.74469 Z7 -0.53140 -0.00006 0.00000 -0.00498 -0.00467 -0.53608 X8 4.79469 -0.00013 0.00000 -0.01867 -0.01925 4.77544 Y8 1.71304 0.00015 0.00000 -0.01962 -0.01691 1.69613 Z8 -0.83144 -0.00006 0.00000 -0.00947 -0.00940 -0.84083 X9 1.84123 -0.00002 0.00000 0.00211 0.00086 1.84209 Y9 3.87420 -0.00001 0.00000 -0.00093 0.00070 3.87489 Z9 2.05967 0.00000 0.00000 -0.00397 -0.00376 2.05591 X10 -0.34225 -0.00001 0.00000 -0.00182 -0.00281 -0.34506 Y10 2.33165 0.00009 0.00000 0.00536 0.00651 2.33816 Z10 2.36493 0.00001 0.00000 -0.00171 -0.00197 2.36296 X11 -4.68965 0.00001 0.00000 0.01252 0.01059 -4.67906 Y11 6.49387 -0.00001 0.00000 0.00491 0.00493 6.49880 Z11 4.01501 0.00002 0.00000 0.01765 0.01777 4.03278 X12 -6.54295 0.00002 0.00000 0.00564 0.00387 -6.53908 Y12 7.67817 0.00001 0.00000 0.02446 0.02492 7.70309 Z12 -0.24718 0.00004 0.00000 0.02660 0.02678 -0.22040 X13 -5.14039 -0.00001 0.00000 0.00434 0.00280 -5.13759 Y13 5.71495 -0.00005 0.00000 0.01544 0.01589 5.73084 Z13 1.28006 0.00000 0.00000 0.01588 0.01582 1.29588 X14 5.16950 -0.00006 0.00000 -0.02291 -0.02321 5.14629 Y14 1.48181 0.00001 0.00000 -0.02136 -0.01809 1.46371 Z14 -3.47532 -0.00004 0.00000 -0.01006 -0.00999 -3.48531 X15 7.22194 -0.00004 0.00000 -0.00076 -0.00132 7.22062 Y15 3.28777 -0.00004 0.00000 -0.04586 -0.04203 3.24574 Z15 -4.39315 0.00005 0.00000 -0.00795 -0.00737 -4.40052 X16 5.74999 -0.00005 0.00000 -0.05789 -0.05762 5.69237 Y16 -1.23146 0.00009 0.00000 -0.02826 -0.02477 -1.25623 Z16 -4.15386 0.00003 0.00000 -0.01333 -0.01371 -4.16758 X17 -5.22582 0.00000 0.00000 -0.01053 -0.01085 -5.23667 Y17 -0.06603 0.00005 0.00000 0.01882 0.01949 -0.04654 Z17 -0.02604 0.00000 0.00000 0.00155 0.00041 -0.02563 X18 -4.47093 0.00000 0.00000 -0.00345 -0.00420 -4.47513 Y18 0.69869 0.00001 0.00000 0.01136 0.01158 0.71027 Z18 3.18608 0.00002 0.00000 0.00199 0.00106 3.18714 X19 0.47474 0.00003 0.00000 -0.00124 -0.00223 0.47251 Y19 5.04533 -0.00004 0.00000 0.01556 0.01794 5.06327 Z19 -3.44335 0.00003 0.00000 0.00399 0.00431 -3.43905 X20 4.07034 -0.00004 0.00000 0.01246 0.01115 4.08149 Y20 5.54444 -0.00012 0.00000 -0.01331 -0.01073 5.53370 Z20 -0.80775 0.00000 0.00000 -0.00382 -0.00310 -0.81085 X21 3.18470 -0.00002 0.00000 0.00145 0.00019 3.18489 Y21 3.26837 0.00000 0.00000 -0.00435 -0.00274 3.26562 Z21 3.49573 -0.00001 0.00000 -0.00490 -0.00468 3.49104 X22 1.32220 0.00000 0.00000 0.00816 0.00650 1.32871 Y22 5.84067 -0.00004 0.00000 0.00073 0.00218 5.84285 Z22 2.42312 0.00000 0.00000 -0.00438 -0.00385 2.41928 X23 -3.57426 -0.00001 0.00000 0.01650 0.01425 -3.56001 Y23 8.22854 -0.00003 0.00000 0.00214 0.00237 8.23091 Z23 4.07645 0.00001 0.00000 0.02123 0.02177 4.09822 X24 -3.66264 -0.00002 0.00000 0.01151 0.00978 -3.65286 Y24 5.01894 0.00002 0.00000 -0.00080 -0.00076 5.01818 Z24 5.02714 -0.00001 0.00000 0.01019 0.01013 5.03727 X25 -6.49548 0.00000 0.00000 0.01544 0.01337 -6.48212 Y25 6.82646 0.00000 0.00000 0.00582 0.00533 6.83179 Z25 4.95534 0.00002 0.00000 0.02287 0.02290 4.97823 X26 -5.49829 -0.00001 0.00000 0.01033 0.00823 -5.49007 Y26 9.45614 -0.00003 0.00000 0.02163 0.02229 9.47843 Z26 -0.25257 0.00002 0.00000 0.03057 0.03117 -0.22139 X27 -8.40530 0.00001 0.00000 0.00879 0.00689 -8.39842 Y27 8.00727 0.00002 0.00000 0.02659 0.02655 8.03382 Z27 0.57531 0.00002 0.00000 0.03268 0.03275 0.60806 X28 -6.76016 0.00001 0.00000 -0.00119 -0.00266 -6.76282 Y28 7.00462 0.00003 0.00000 0.03230 0.03307 7.03770 Z28 -2.18292 0.00002 0.00000 0.02466 0.02469 -2.15823 X29 7.37997 0.00000 0.00000 -0.00411 -0.00446 7.37551 Y29 3.17474 -0.00002 0.00000 -0.04292 -0.03869 3.13606 Z29 -6.44689 -0.00001 0.00000 -0.00839 -0.00781 -6.45470 X30 9.03702 -0.00011 0.00000 -0.00653 -0.00706 9.02996 Y30 2.77056 -0.00001 0.00000 -0.07094 -0.06692 2.70364 Z30 -3.55735 -0.00004 0.00000 -0.01080 -0.01016 -3.56751 X31 6.78602 0.00002 0.00000 0.02395 0.02298 6.80900 Y31 5.23946 -0.00012 0.00000 -0.04167 -0.03801 5.20145 Z31 -3.88855 -0.00001 0.00000 -0.00230 -0.00140 -3.88994 X32 6.03990 -0.00004 0.00000 -0.06594 -0.06545 5.97445 Y32 -1.37827 0.00001 0.00000 -0.03014 -0.02621 -1.40448 Z32 -6.19116 0.00002 0.00000 -0.01434 -0.01473 -6.20588 X33 4.15867 0.00002 0.00000 -0.07088 -0.07044 4.08823 Y33 -2.41805 0.00003 0.00000 -0.00945 -0.00636 -2.42440 Z33 -3.61678 -0.00006 0.00000 -0.00955 -0.01030 -3.62707 X34 7.46069 -0.00012 0.00000 -0.06228 -0.06197 7.39872 Y34 -1.86539 0.00000 0.00000 -0.04942 -0.04578 -1.91117 Z34 -3.19467 -0.00004 0.00000 -0.01952 -0.01988 -3.21454 X35 -0.77606 -0.00013 0.00000 -0.01516 -0.01512 -0.79118 Y35 -1.07066 0.00040 0.00000 0.01582 0.01769 -1.05297 Z35 -1.93768 -0.00013 0.00000 -0.01439 -0.01532 -1.95300 X36 -0.92711 0.00090 0.00000 0.00465 0.00488 -0.92223 Y36 -3.49080 -0.00020 0.00000 0.02720 0.02850 -3.46230 Z36 0.99940 -0.00057 0.00000 -0.02657 -0.02796 0.97144 X37 1.57472 -0.00086 0.00000 0.00717 0.00754 1.58226 Y37 -3.95969 -0.00040 0.00000 -0.01621 -0.01435 -3.97404 Z37 0.46087 0.00037 0.00000 0.01643 0.01518 0.47604 X38 -1.03790 -0.00017 0.00000 -0.01030 -0.01076 -1.04866 Y38 1.64809 -0.00019 0.00000 0.01491 0.01675 1.66484 Z38 -2.03497 -0.00024 0.00000 -0.00322 -0.00367 -2.03864 X39 -2.58495 0.00005 0.00000 -0.01605 -0.01627 -2.60122 Y39 1.21094 0.00034 0.00000 0.02663 0.02853 1.23946 Z39 -3.94624 0.00004 0.00000 -0.00183 -0.00249 -3.94873 X40 -1.34710 0.00012 0.00000 -0.00589 -0.00603 -1.35313 Y40 -2.33579 0.00000 0.00000 0.05089 0.05181 -2.28398 Z40 2.63850 -0.00026 0.00000 -0.04528 -0.04648 2.59201 X41 -3.05149 0.00021 0.00000 0.01255 0.01315 -3.03834 Y41 -4.99475 0.00003 0.00000 0.01015 0.01123 -4.98353 Z41 0.03507 -0.00016 0.00000 -0.02273 -0.02458 0.01049 X42 -2.98578 -0.00017 0.00000 0.02766 0.02870 -2.95708 Y42 -6.21612 -0.00009 0.00000 -0.00350 -0.00197 -6.21809 Z42 -2.30916 0.00001 0.00000 -0.01464 -0.01671 -2.32587 X43 -5.22120 -0.00033 0.00000 0.01028 0.01079 -5.21041 Y43 -5.20352 -0.00010 0.00000 0.00462 0.00502 -5.19850 Z43 1.52429 -0.00001 0.00000 -0.02741 -0.02950 1.49479 X44 -5.04370 0.00030 0.00000 0.04103 0.04242 -5.00128 Y44 -7.61410 0.00010 0.00000 -0.02568 -0.02439 -7.63849 Z44 -3.13101 0.00000 0.00000 -0.01038 -0.01290 -3.14391 X45 -1.34465 0.00010 0.00000 0.02930 0.03041 -1.31424 Y45 -6.02985 0.00003 0.00000 0.00270 0.00476 -6.02509 Z45 -3.51835 -0.00006 0.00000 -0.01191 -0.01381 -3.53216 X46 -7.27752 0.00020 0.00000 0.02374 0.02459 -7.25293 Y46 -6.61595 0.00002 0.00000 -0.01775 -0.01759 -6.63354 Z46 0.70410 -0.00004 0.00000 -0.02300 -0.02554 0.67856 X47 -5.29481 -0.00005 0.00000 -0.00199 -0.00182 -5.29663 Y47 -4.25673 -0.00007 0.00000 0.01594 0.01598 -4.24075 Z47 3.34149 -0.00013 0.00000 -0.03395 -0.03587 3.30562 X48 -7.19414 -0.00007 0.00000 0.03927 0.04057 -7.15358 Y48 -7.82236 0.00004 0.00000 -0.03346 -0.03285 -7.85521 Z48 -1.62708 0.00017 0.00000 -0.01408 -0.01683 -1.64392 X49 -4.97896 0.00007 0.00000 0.05312 0.05485 -4.92411 Y49 -8.53809 0.00006 0.00000 -0.03685 -0.03520 -8.57330 Z49 -4.95812 0.00012 0.00000 -0.00418 -0.00687 -4.96498 X50 -8.94572 -0.00001 0.00000 0.02209 0.02286 -8.92286 Y50 -6.76357 -0.00001 0.00000 -0.02332 -0.02369 -6.78726 Z50 1.88259 0.00002 0.00000 -0.02598 -0.02870 1.85389 X51 -8.80037 0.00018 0.00000 0.05009 0.05165 -8.74872 Y51 -8.91459 0.00009 0.00000 -0.05142 -0.05099 -8.96559 Z51 -2.27863 0.00011 0.00000 -0.01010 -0.01320 -2.29183 X52 1.99028 -0.00013 0.00000 0.01033 0.01108 2.00136 Y52 -5.21970 -0.00001 0.00000 -0.04437 -0.04214 -5.26185 Z52 -1.10555 0.00054 0.00000 0.03862 0.03716 -1.06839 X53 3.72309 0.00014 0.00000 0.00098 0.00108 3.72417 Y53 -3.24684 -0.00003 0.00000 -0.00760 -0.00562 -3.25246 Z53 2.00502 0.00012 0.00000 0.01722 0.01629 2.02131 X54 6.10102 0.00003 0.00000 0.00592 0.00626 6.10728 Y54 -4.21158 -0.00004 0.00000 0.00018 0.00273 -4.20886 Z54 1.35129 0.00013 0.00000 0.02150 0.02060 1.37189 X55 3.50887 0.00002 0.00000 -0.00736 -0.00774 3.50113 Y55 -1.78698 0.00002 0.00000 -0.00235 -0.00082 -1.78779 Z55 4.20634 0.00000 0.00000 0.01336 0.01268 4.21902 X56 8.21288 -0.00003 0.00000 0.00302 0.00312 8.21600 Y56 -3.69283 0.00002 0.00000 0.01668 0.01936 -3.67347 Z56 2.81165 -0.00005 0.00000 0.01921 0.01860 2.83025 X57 6.28267 0.00003 0.00000 0.01146 0.01216 6.29483 Y57 -5.38636 0.00001 0.00000 -0.00425 -0.00135 -5.38772 Z57 -0.31716 0.00003 0.00000 0.02514 0.02404 -0.29312 X58 5.62069 -0.00001 0.00000 -0.01048 -0.01109 5.60960 Y58 -1.26301 -0.00005 0.00000 0.01143 0.01309 -1.24992 Z58 5.65881 -0.00002 0.00000 0.01275 0.01236 5.67116 X59 1.69521 0.00006 0.00000 -0.01196 -0.01253 1.68268 Y59 -1.02232 -0.00007 0.00000 -0.01199 -0.01090 -1.03322 Z59 4.76149 -0.00002 0.00000 0.01142 0.01071 4.77221 X60 7.98000 -0.00003 0.00000 -0.00554 -0.00591 7.97409 Y60 -2.20291 0.00002 0.00000 0.02226 0.02450 -2.17841 Z60 4.96348 -0.00003 0.00000 0.01470 0.01434 4.97782 X61 10.03728 -0.00005 0.00000 0.00727 0.00756 10.04484 Y61 -4.45216 0.00004 0.00000 0.02503 0.02815 -4.42401 Z61 2.27473 0.00002 0.00000 0.02222 0.02163 2.29636 X62 5.43158 0.00000 0.00000 -0.01630 -0.01728 5.41431 Y62 -0.11838 -0.00002 0.00000 0.01371 0.01503 -0.10335 Z62 7.34678 -0.00002 0.00000 0.01048 0.01028 7.35705 X63 9.62685 -0.00006 0.00000 -0.00787 -0.00842 9.61843 Y63 -1.78765 0.00000 0.00000 0.03404 0.03637 -1.75127 Z63 6.10862 -0.00003 0.00000 0.01377 0.01364 6.12227 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.070435 0.001800 NO RMS Displacement 0.021771 0.001200 NO Predicted change in Energy=-8.872123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.521888 -0.513371 0.688725 2 8 0 3.580979 -1.446796 0.613106 3 6 0 1.282309 -1.285449 0.220993 4 8 0 1.752863 -2.586389 -0.006567 5 6 0 -0.466115 -1.760918 -1.492571 6 8 0 -1.321310 -1.242813 -2.483196 7 6 0 -1.407544 -2.129848 -0.349390 8 8 0 -2.417778 -1.143549 -0.498520 9 6 0 -0.770163 -2.163096 1.029369 10 8 0 0.292628 -1.236424 1.226882 11 6 0 2.795862 -3.204504 2.092186 12 6 0 3.868318 -3.679352 -0.158341 13 6 0 3.011007 -2.739654 0.657181 14 6 0 -2.609585 -1.007963 -1.897370 15 6 0 -3.595506 -2.049545 -2.418718 16 6 0 -3.045116 0.401163 -2.229339 17 1 0 2.747551 0.322150 0.029045 18 1 0 2.369409 -0.159891 1.713640 19 1 0 0.051021 -2.640991 -1.881530 20 1 0 -1.837779 -3.123958 -0.524064 21 1 0 -1.519708 -1.936087 1.785852 22 1 0 -0.392000 -3.174355 1.201534 23 1 0 2.303718 -4.179069 2.097364 24 1 0 2.166734 -2.495876 2.633827 25 1 0 3.757386 -3.291097 2.601809 26 1 0 3.415855 -4.671891 -0.188307 27 1 0 4.860048 -3.760108 0.289843 28 1 0 3.960732 -3.291867 -1.173661 29 1 0 -3.670455 -1.974056 -3.505181 30 1 0 -4.583048 -1.876188 -1.985072 31 1 0 -3.272486 -3.061941 -2.169299 32 1 0 -3.189249 0.489631 -3.307890 33 1 0 -2.269880 1.098371 -1.917190 34 1 0 -3.985535 0.638088 -1.730054 35 8 0 0.364004 0.628007 -1.011659 36 6 0 0.279869 1.865138 0.565575 37 6 0 -1.063524 2.000781 0.290932 38 6 0 0.652313 -0.786239 -1.088038 39 8 0 1.457182 -0.451127 -2.081622 40 1 0 0.562604 1.248485 1.411757 41 6 0 1.313983 2.796008 0.091614 42 6 0 1.216482 3.471000 -1.129901 43 6 0 2.435628 3.011357 0.895701 44 6 0 2.217532 4.342970 -1.530030 45 1 0 0.370351 3.293201 -1.782686 46 6 0 3.434959 3.890911 0.496694 47 1 0 2.523473 2.489029 1.842619 48 6 0 3.328579 4.557929 -0.717765 49 1 0 2.135797 4.853863 -2.482574 50 1 0 4.297740 4.049959 1.132833 51 1 0 4.109671 5.239528 -1.035038 52 1 0 -1.346662 2.674709 -0.513551 53 6 0 -2.159637 1.481614 1.083512 54 6 0 -3.463128 1.859937 0.733704 55 6 0 -1.973789 0.695280 2.229946 56 6 0 -4.551675 1.441692 1.482817 57 1 0 -3.617582 2.491043 -0.134152 58 6 0 -3.062025 0.275821 2.975746 59 1 0 -0.978114 0.392818 2.527062 60 6 0 -4.353882 0.641071 2.602506 61 1 0 -5.552709 1.741204 1.195783 62 1 0 -2.905438 -0.338136 3.855096 63 1 0 -5.202218 0.309756 3.190366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1548142 0.1307443 0.0982064 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.6846427815 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.6192198095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002345 0.000581 -0.006345 Ang= -0.78 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43891875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3793. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 3798 385. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3793. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3824 2244. Error on total polarization charges = 0.01518 SCF Done: E(RwB97XD) = -1535.14663807 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018419 -0.000038530 -0.000023426 2 8 -0.000001658 0.000024404 0.000025403 3 6 0.000031558 0.000018073 -0.000045364 4 8 -0.000008228 0.000036286 0.000008712 5 6 0.000070277 0.000000250 0.000041529 6 8 0.000209708 -0.000056709 0.000066959 7 6 0.000048391 -0.000009514 -0.000056656 8 8 -0.000110933 0.000112056 -0.000073415 9 6 -0.000010043 -0.000012645 -0.000010570 10 8 0.000019110 0.000053332 0.000018719 11 6 0.000013376 -0.000020523 -0.000000453 12 6 0.000022121 0.000003144 -0.000001381 13 6 0.000011212 -0.000029517 0.000019554 14 6 -0.000052268 -0.000010946 -0.000066854 15 6 -0.000045710 -0.000028607 0.000101781 16 6 -0.000062043 0.000097307 0.000066850 17 1 0.000006616 0.000033080 -0.000000597 18 1 -0.000008173 0.000007952 0.000013153 19 1 0.000022129 -0.000020778 0.000015519 20 1 -0.000036744 -0.000107654 0.000007287 21 1 0.000002030 -0.000021589 0.000019604 22 1 0.000004920 -0.000016719 -0.000002860 23 1 -0.000001865 -0.000016110 0.000003129 24 1 -0.000032274 0.000031418 0.000013782 25 1 -0.000003987 -0.000002927 0.000017398 26 1 0.000001770 -0.000009635 0.000006291 27 1 -0.000011498 0.000009707 0.000021486 28 1 0.000008184 0.000029081 0.000025517 29 1 0.000003135 -0.000010183 -0.000007068 30 1 -0.000181173 0.000016851 -0.000060895 31 1 0.000038378 -0.000197976 -0.000028975 32 1 -0.000026890 0.000020669 0.000016947 33 1 0.000083589 0.000111439 -0.000026777 34 1 -0.000159404 0.000023033 -0.000052660 35 8 0.000163600 -0.000003492 0.000066593 36 6 0.001436797 -0.000263533 -0.000398231 37 6 -0.001370021 0.000052643 0.000219122 38 6 -0.000167971 -0.000104739 -0.000162808 39 8 -0.000073482 0.000331399 -0.000064113 40 1 0.000276352 -0.000389096 -0.000482276 41 6 0.000086753 0.000025440 -0.000077558 42 6 -0.000194185 -0.000059324 -0.000042206 43 6 -0.000295842 -0.000135423 -0.000037896 44 6 0.000262235 0.000107148 0.000013827 45 1 0.000062011 0.000000014 -0.000019175 46 6 0.000193971 0.000060290 -0.000038490 47 1 -0.000036642 -0.000068648 -0.000103198 48 6 -0.000058277 0.000038617 0.000146339 49 1 0.000060994 0.000048237 0.000095038 50 1 -0.000009459 -0.000003480 0.000019728 51 1 0.000164163 0.000079959 0.000097474 52 1 -0.000349901 0.000330019 0.000690661 53 6 0.000038996 -0.000045677 0.000021786 54 6 0.000105139 -0.000016966 0.000108617 55 6 0.000038047 0.000063710 0.000017837 56 6 -0.000067130 -0.000012121 -0.000043256 57 1 0.000024777 0.000026083 0.000034320 58 6 -0.000063245 -0.000029939 -0.000036529 59 1 0.000058013 -0.000051655 -0.000011946 60 6 -0.000024325 -0.000004367 -0.000014304 61 1 -0.000044430 0.000028822 0.000011941 62 1 -0.000008454 -0.000016345 -0.000020839 63 1 -0.000070514 -0.000005095 -0.000042128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436797 RMS 0.000183476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12984 0.00013 0.00034 0.00040 0.00046 Eigenvalues --- 0.00049 0.00059 0.00076 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00254 0.00290 Eigenvalues --- 0.00312 0.00348 0.00394 0.00443 0.00573 Eigenvalues --- 0.00672 0.00723 0.00833 0.00898 0.00946 Eigenvalues --- 0.01100 0.01139 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01862 0.01933 0.01997 0.02436 Eigenvalues --- 0.02527 0.02781 0.02968 0.03185 0.03202 Eigenvalues --- 0.03266 0.03368 0.03488 0.03655 0.03862 Eigenvalues --- 0.04239 0.04824 0.05093 0.05108 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05916 0.06071 0.06216 Eigenvalues --- 0.06335 0.06461 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07553 0.07752 0.07900 Eigenvalues --- 0.08228 0.08492 0.08774 0.09375 0.09606 Eigenvalues --- 0.09752 0.09872 0.10305 0.10333 0.10400 Eigenvalues --- 0.10514 0.10604 0.10672 0.11346 0.11653 Eigenvalues --- 0.11763 0.11791 0.12253 0.12569 0.12928 Eigenvalues --- 0.13204 0.13718 0.14796 0.14879 0.15708 Eigenvalues --- 0.16033 0.17493 0.17858 0.18393 0.18613 Eigenvalues --- 0.18649 0.19358 0.20018 0.20581 0.20648 Eigenvalues --- 0.20698 0.21307 0.21963 0.22079 0.22417 Eigenvalues --- 0.22801 0.23552 0.24646 0.24929 0.25558 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34257 0.36903 0.37670 0.37874 0.40487 Eigenvalues --- 0.40962 0.43127 0.44615 0.45139 0.45961 Eigenvalues --- 0.48362 0.50929 0.54337 0.56065 0.56844 Eigenvalues --- 0.56864 0.58133 0.60591 0.62342 0.63189 Eigenvalues --- 0.64242 0.66843 0.68548 0.68666 0.70085 Eigenvalues --- 0.71952 0.74988 0.75142 0.76091 0.78539 Eigenvalues --- 0.79126 0.79419 0.79662 0.80689 0.80935 Eigenvalues --- 0.82915 0.83719 0.84387 0.85058 0.85266 Eigenvalues --- 0.85828 0.86238 0.86725 0.87077 0.87977 Eigenvalues --- 0.89494 0.90006 0.91375 0.93196 0.94527 Eigenvalues --- 0.98177 1.01983 1.02448 1.03835 1.10726 Eigenvalues --- 1.10874 1.13466 1.13981 1.25051 1.30444 Eigenvalues --- 1.30644 1.30773 1.33085 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59921 -0.45132 0.32865 0.32641 0.20484 Y37 Z36 Z37 X38 Z38 1 0.17582 -0.16849 -0.14926 -0.13645 -0.13566 RFO step: Lambda0=1.684685141D-09 Lambda=-1.06897910D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 TrRot= -0.000243 0.001500 -0.000167 0.634746 -0.000122 -0.634557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.66362 0.00002 0.00000 0.00426 0.00362 -4.66000 Y1 1.44929 -0.00004 0.00000 0.01258 0.01311 1.46240 Z1 1.26392 -0.00002 0.00000 0.01072 0.01020 1.27412 X2 -6.46534 0.00000 0.00000 0.00601 0.00501 -6.46033 Y2 3.41805 0.00002 0.00000 0.01513 0.01533 3.43338 Z2 1.14061 0.00003 0.00000 0.01976 0.01921 1.15982 X3 -2.16789 0.00003 0.00000 0.00284 0.00204 -2.16585 Y3 2.67195 0.00002 0.00000 0.01115 0.01221 2.68416 Z3 0.44321 -0.00005 0.00000 0.00422 0.00403 0.44724 X4 -2.78636 -0.00001 0.00000 0.00426 0.00303 -2.78333 Y4 5.21993 0.00004 0.00000 0.01258 0.01355 5.23348 Z4 0.06276 0.00001 0.00000 0.01035 0.01029 0.07305 X5 1.25816 0.00007 0.00000 -0.00594 -0.00654 1.25162 Y5 3.28960 0.00000 0.00000 0.00712 0.00905 3.29865 Z5 -2.73333 0.00004 0.00000 -0.00664 -0.00645 -2.73978 X6 2.78822 0.00021 0.00000 -0.01616 -0.01637 2.77186 Y6 2.18812 -0.00006 0.00000 0.00606 0.00842 2.19654 Z6 -4.60960 0.00007 0.00000 -0.01459 -0.01433 -4.62392 X7 3.07005 0.00005 0.00000 0.00361 0.00272 3.07276 Y7 3.74469 -0.00001 0.00000 -0.00620 -0.00408 3.74061 Z7 -0.53608 -0.00006 0.00000 -0.01252 -0.01212 -0.54819 X8 4.77544 -0.00011 0.00000 -0.01230 -0.01278 4.76266 Y8 1.69613 0.00011 0.00000 -0.01848 -0.01602 1.68011 Z8 -0.84083 -0.00007 0.00000 -0.01925 -0.01883 -0.85966 X9 1.84209 -0.00001 0.00000 0.01179 0.01062 1.85271 Y9 3.87489 -0.00001 0.00000 -0.00011 0.00159 3.87649 Z9 2.05591 -0.00001 0.00000 -0.00916 -0.00887 2.04704 X10 -0.34506 0.00002 0.00000 0.00803 0.00711 -0.33795 Y10 2.33816 0.00005 0.00000 0.00699 0.00826 2.34642 Z10 2.36296 0.00002 0.00000 -0.00172 -0.00175 2.36122 X11 -4.67906 0.00001 0.00000 0.01960 0.01773 -4.66133 Y11 6.49880 -0.00002 0.00000 0.00679 0.00712 6.50592 Z11 4.03278 0.00000 0.00000 0.02028 0.02012 4.05290 X12 -6.53908 0.00002 0.00000 0.00751 0.00583 -6.53325 Y12 7.70309 0.00000 0.00000 0.01918 0.01946 7.72255 Z12 -0.22040 0.00000 0.00000 0.02994 0.02969 -0.19071 X13 -5.13759 0.00001 0.00000 0.00959 0.00814 -5.12945 Y13 5.73084 -0.00003 0.00000 0.01303 0.01346 5.74430 Z13 1.29588 0.00002 0.00000 0.02010 0.01984 1.31572 X14 5.14629 -0.00005 0.00000 -0.02183 -0.02200 5.12429 Y14 1.46371 -0.00001 0.00000 -0.02134 -0.01862 1.44510 Z14 -3.48531 -0.00007 0.00000 -0.02045 -0.02001 -3.50532 X15 7.22062 -0.00005 0.00000 -0.00458 -0.00499 7.21562 Y15 3.24574 -0.00003 0.00000 -0.04390 -0.04072 3.20502 Z15 -4.40052 0.00010 0.00000 -0.02398 -0.02321 -4.42372 X16 5.69237 -0.00006 0.00000 -0.05371 -0.05330 5.63906 Y16 -1.25623 0.00010 0.00000 -0.02721 -0.02434 -1.28057 Z16 -4.16758 0.00007 0.00000 -0.02312 -0.02282 -4.19040 X17 -5.23667 0.00001 0.00000 -0.00134 -0.00157 -5.23824 Y17 -0.04654 0.00003 0.00000 0.01525 0.01576 -0.03078 Z17 -0.02563 0.00000 0.00000 0.00995 0.00927 -0.01635 X18 -4.47513 -0.00001 0.00000 0.00966 0.00896 -4.46617 Y18 0.71027 0.00001 0.00000 0.00954 0.00996 0.72024 Z18 3.18714 0.00001 0.00000 0.00906 0.00850 3.19565 X19 0.47251 0.00002 0.00000 -0.00187 -0.00273 0.46978 Y19 5.06327 -0.00002 0.00000 0.01148 0.01332 5.07658 Z19 -3.43905 0.00002 0.00000 -0.00006 0.00018 -3.43886 X20 4.08149 -0.00004 0.00000 0.01544 0.01424 4.09573 Y20 5.53370 -0.00011 0.00000 -0.01310 -0.01076 5.52294 Z20 -0.81085 0.00001 0.00000 -0.01420 -0.01356 -0.82441 X21 3.18489 0.00000 0.00000 0.01379 0.01259 3.19748 Y21 3.26562 -0.00002 0.00000 -0.00332 -0.00147 3.26415 Z21 3.49104 0.00002 0.00000 -0.01229 -0.01191 3.47913 X22 1.32871 0.00000 0.00000 0.01904 0.01746 1.34616 Y22 5.84285 -0.00002 0.00000 0.00197 0.00355 5.84641 Z22 2.41928 0.00000 0.00000 -0.00951 -0.00912 2.41016 X23 -3.56001 0.00000 0.00000 0.02409 0.02189 -3.53812 Y23 8.23091 -0.00002 0.00000 0.00388 0.00441 8.23532 Z23 4.09822 0.00000 0.00000 0.02024 0.02032 4.11854 X24 -3.65286 -0.00003 0.00000 0.01854 0.01685 -3.63601 Y24 5.01818 0.00003 0.00000 0.00265 0.00310 5.02128 Z24 5.03727 0.00001 0.00000 0.01510 0.01494 5.05221 X25 -6.48212 0.00000 0.00000 0.02307 0.02105 -6.46107 Y25 6.83179 0.00000 0.00000 0.00978 0.00970 6.84149 Z25 4.97823 0.00002 0.00000 0.02599 0.02568 5.00392 X26 -5.49007 0.00000 0.00000 0.01096 0.00895 -5.48112 Y26 9.47843 -0.00001 0.00000 0.01715 0.01763 9.49606 Z26 -0.22139 0.00001 0.00000 0.03094 0.03093 -0.19047 X27 -8.39842 -0.00001 0.00000 0.01109 0.00926 -8.38915 Y27 8.03382 0.00001 0.00000 0.02089 0.02076 8.05458 Z27 0.60806 0.00002 0.00000 0.03735 0.03694 0.64501 X28 -6.76282 0.00001 0.00000 -0.00042 -0.00179 -6.76461 Y28 7.03770 0.00003 0.00000 0.02492 0.02530 7.06299 Z28 -2.15823 0.00003 0.00000 0.02892 0.02859 -2.12963 X29 7.37551 0.00000 0.00000 -0.01146 -0.01165 7.36386 Y29 3.13606 -0.00001 0.00000 -0.04293 -0.03957 3.09649 Z29 -6.45470 -0.00001 0.00000 -0.02456 -0.02379 -6.47849 X30 9.02996 -0.00018 0.00000 -0.00846 -0.00885 9.02111 Y30 2.70364 0.00002 0.00000 -0.06545 -0.06199 2.64165 Z30 -3.56751 -0.00006 0.00000 -0.02970 -0.02879 -3.59630 X31 6.80900 0.00004 0.00000 0.01826 0.01743 6.82643 Y31 5.20145 -0.00020 0.00000 -0.04021 -0.03714 5.16431 Z31 -3.88994 -0.00003 0.00000 -0.01953 -0.01866 -3.90860 X32 5.97445 -0.00003 0.00000 -0.06543 -0.06479 5.90966 Y32 -1.40448 0.00002 0.00000 -0.03032 -0.02726 -1.43174 Z32 -6.20588 0.00002 0.00000 -0.02461 -0.02430 -6.23019 X33 4.08823 0.00008 0.00000 -0.06399 -0.06342 4.02481 Y33 -2.42440 0.00011 0.00000 -0.00941 -0.00689 -2.43130 Z33 -3.62707 -0.00003 0.00000 -0.01537 -0.01531 -3.64239 X34 7.39872 -0.00016 0.00000 -0.05585 -0.05540 7.34332 Y34 -1.91117 0.00002 0.00000 -0.04534 -0.04222 -1.95338 Z34 -3.21454 -0.00005 0.00000 -0.03178 -0.03137 -3.24591 X35 -0.79118 0.00016 0.00000 -0.00793 -0.00778 -0.79896 Y35 -1.05297 0.00000 0.00000 0.01231 0.01380 -1.03918 Z35 -1.95300 0.00007 0.00000 -0.00264 -0.00296 -1.95596 X36 -0.92223 0.00144 0.00000 0.00238 0.00270 -0.91954 Y36 -3.46230 -0.00026 0.00000 0.00093 0.00219 -3.46011 Z36 0.97144 -0.00040 0.00000 -0.00573 -0.00624 0.96520 X37 1.58226 -0.00137 0.00000 -0.00022 0.00024 1.58250 Y37 -3.97404 0.00005 0.00000 0.00990 0.01167 -3.96237 Z37 0.47604 0.00022 0.00000 0.00854 0.00824 0.48429 X38 -1.04866 -0.00017 0.00000 -0.00773 -0.00809 -1.05675 Y38 1.66484 -0.00010 0.00000 0.01182 0.01326 1.67810 Z38 -2.03864 -0.00016 0.00000 -0.00122 -0.00137 -2.04001 X39 -2.60122 -0.00007 0.00000 -0.01618 -0.01628 -2.61749 Y39 1.23946 0.00033 0.00000 0.02058 0.02187 1.26133 Z39 -3.94873 -0.00006 0.00000 0.00362 0.00329 -3.94544 X40 -1.35313 0.00028 0.00000 -0.00471 -0.00478 -1.35790 Y40 -2.28398 -0.00039 0.00000 -0.00502 -0.00397 -2.28795 Z40 2.59201 -0.00048 0.00000 -0.00697 -0.00744 2.58458 X41 -3.03834 0.00009 0.00000 0.01184 0.01254 -3.02580 Y41 -4.98353 0.00003 0.00000 -0.00482 -0.00389 -4.98741 Z41 0.01049 -0.00008 0.00000 -0.01391 -0.01473 -0.00424 X42 -2.95708 -0.00019 0.00000 0.03109 0.03225 -2.92483 Y42 -6.21809 -0.00006 0.00000 -0.01221 -0.01109 -6.22918 Z42 -2.32587 -0.00004 0.00000 -0.00945 -0.01035 -2.33623 X43 -5.21041 -0.00030 0.00000 0.00334 0.00393 -5.20647 Y43 -5.19850 -0.00014 0.00000 -0.00674 -0.00633 -5.20483 Z43 1.49479 -0.00004 0.00000 -0.02669 -0.02774 1.46705 X44 -5.00128 0.00026 0.00000 0.04287 0.04438 -4.95690 Y44 -7.63849 0.00011 0.00000 -0.02388 -0.02309 -7.66158 Z44 -3.14391 0.00001 0.00000 -0.01612 -0.01732 -3.16123 X45 -1.31424 0.00006 0.00000 0.03829 0.03953 -1.27471 Y45 -6.02509 0.00000 0.00000 -0.01172 -0.01020 -6.03529 Z45 -3.53216 -0.00002 0.00000 0.00059 -0.00013 -3.53229 X46 -7.25293 0.00019 0.00000 0.01487 0.01582 -7.23711 Y46 -6.63354 0.00006 0.00000 -0.01782 -0.01774 -6.65127 Z46 0.67856 -0.00004 0.00000 -0.03371 -0.03507 0.64349 X47 -5.29663 -0.00004 0.00000 -0.01148 -0.01124 -5.30787 Y47 -4.24075 -0.00007 0.00000 -0.00062 -0.00036 -4.24111 Z47 3.30562 -0.00010 0.00000 -0.03076 -0.03175 3.27387 X48 -7.15358 -0.00006 0.00000 0.03512 0.03653 -7.11705 Y48 -7.85521 0.00004 0.00000 -0.02720 -0.02692 -7.88213 Z48 -1.64392 0.00015 0.00000 -0.02782 -0.02925 -1.67317 X49 -4.92411 0.00006 0.00000 0.05842 0.06028 -4.86383 Y49 -8.57330 0.00005 0.00000 -0.03151 -0.03057 -8.60387 Z49 -4.96498 0.00010 0.00000 -0.01148 -0.01274 -4.97773 X50 -8.92286 -0.00001 0.00000 0.00849 0.00936 -8.91350 Y50 -6.78726 0.00000 0.00000 -0.02051 -0.02083 -6.80809 Z50 1.85389 0.00002 0.00000 -0.04336 -0.04489 1.80900 X51 -8.74872 0.00016 0.00000 0.04498 0.04667 -8.70206 Y51 -8.96559 0.00008 0.00000 -0.03803 -0.03800 -9.00359 Z51 -2.29183 0.00010 0.00000 -0.03219 -0.03386 -2.32569 X52 2.00136 -0.00035 0.00000 0.00577 0.00662 2.00798 Y52 -5.26185 0.00033 0.00000 0.00753 0.00948 -5.25236 Z52 -1.06839 0.00069 0.00000 0.01559 0.01524 -1.05314 X53 3.72417 0.00004 0.00000 -0.00641 -0.00624 3.71793 Y53 -3.25246 -0.00005 0.00000 0.01209 0.01415 -3.23831 Z53 2.02131 0.00002 0.00000 0.01583 0.01580 2.03711 X54 6.10728 0.00011 0.00000 -0.00155 -0.00114 6.10614 Y54 -4.20886 -0.00002 0.00000 0.01973 0.02228 -4.18657 Z54 1.37189 0.00011 0.00000 0.02115 0.02128 1.39317 X55 3.50113 0.00004 0.00000 -0.01763 -0.01796 3.48318 Y55 -1.78779 0.00006 0.00000 0.00732 0.00917 -1.77862 Z55 4.21902 0.00002 0.00000 0.01781 0.01786 4.23688 X56 8.21600 -0.00007 0.00000 -0.00758 -0.00742 8.20858 Y56 -3.67347 -0.00001 0.00000 0.02481 0.02765 -3.64582 Z56 2.83025 -0.00004 0.00000 0.02726 0.02763 2.85788 X57 6.29483 0.00002 0.00000 0.00679 0.00758 6.30241 Y57 -5.38772 0.00003 0.00000 0.02233 0.02504 -5.36267 Z57 -0.29312 0.00003 0.00000 0.02033 0.02039 -0.27273 X58 5.60960 -0.00006 0.00000 -0.02370 -0.02427 5.58533 Y58 -1.24992 -0.00003 0.00000 0.01100 0.01314 -1.23678 Z58 5.67116 -0.00004 0.00000 0.02493 0.02522 5.69639 X59 1.68268 0.00006 0.00000 -0.02177 -0.02229 1.66038 Y59 -1.03322 -0.00005 0.00000 -0.00022 0.00124 -1.03198 Z59 4.77221 -0.00001 0.00000 0.01416 0.01408 4.78629 X60 7.97409 -0.00002 0.00000 -0.01874 -0.01907 7.95502 Y60 -2.17841 0.00000 0.00000 0.02046 0.02309 -2.15532 Z60 4.97782 -0.00001 0.00000 0.02916 0.02962 5.00744 X61 10.04484 -0.00004 0.00000 -0.00345 -0.00309 10.04175 Y61 -4.42401 0.00003 0.00000 0.03204 0.03526 -4.38875 Z61 2.29636 0.00001 0.00000 0.03119 0.03169 2.32805 X62 5.41431 -0.00001 0.00000 -0.03228 -0.03323 5.38108 Y62 -0.10335 -0.00002 0.00000 0.00670 0.00868 -0.09467 Z62 7.35705 -0.00002 0.00000 0.02684 0.02719 7.38425 X63 9.61843 -0.00007 0.00000 -0.02339 -0.02391 9.59453 Y63 -1.75127 -0.00001 0.00000 0.02417 0.02703 -1.72424 Z63 6.12227 -0.00004 0.00000 0.03410 0.03475 6.15701 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.064790 0.001800 NO RMS Displacement 0.021785 0.001200 NO Predicted change in Energy=-4.817051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523476 -0.505049 0.692797 2 8 0 3.588546 -1.431920 0.617562 3 6 0 1.290470 -1.282740 0.217028 4 8 0 1.769884 -2.579947 -0.013873 5 6 0 -0.449223 -1.759156 -1.505467 6 8 0 -1.302358 -1.240836 -2.497902 7 6 0 -1.394244 -2.134370 -0.367679 8 8 0 -2.403891 -1.147177 -0.515407 9 6 0 -0.761221 -2.173917 1.012821 10 8 0 0.297061 -1.244201 1.219553 11 6 0 2.807932 -3.199428 2.087353 12 6 0 3.891874 -3.660643 -0.160066 13 6 0 3.025971 -2.728217 0.654791 14 6 0 -2.591198 -1.003602 -1.914139 15 6 0 -3.579670 -2.038712 -2.443072 16 6 0 -3.020400 0.409061 -2.240036 17 1 0 2.746459 0.334467 0.037197 18 1 0 2.364956 -0.156739 1.718590 19 1 0 0.072563 -2.636040 -1.895375 20 1 0 -1.823773 -3.127716 -0.548627 21 1 0 -1.513969 -1.954702 1.768486 22 1 0 -0.379467 -3.184802 1.179623 23 1 0 2.320357 -4.176299 2.087192 24 1 0 2.173754 -2.495913 2.629706 25 1 0 3.768143 -3.283547 2.599942 26 1 0 3.444722 -4.655436 -0.194899 27 1 0 4.882136 -3.737746 0.292044 28 1 0 3.986447 -3.269729 -1.173870 29 1 0 -3.650993 -1.958191 -3.529431 30 1 0 -4.567859 -1.863167 -2.011687 31 1 0 -3.261217 -3.053390 -2.196665 32 1 0 -3.158701 0.504466 -3.318830 33 1 0 -2.243981 1.101394 -1.919954 34 1 0 -3.962654 0.646317 -1.744282 35 8 0 0.364590 0.630534 -1.009634 36 6 0 0.264650 1.864181 0.572440 37 6 0 -1.077755 1.986690 0.305283 38 6 0 0.663080 -0.780936 -1.092492 39 8 0 1.470877 -0.438969 -2.081420 40 1 0 0.554865 1.248767 1.415021 41 6 0 1.286909 2.807598 0.099534 42 6 0 1.174462 3.490897 -1.116177 43 6 0 2.411027 3.028626 0.898625 44 6 0 2.162465 4.377743 -1.514706 45 1 0 0.326123 3.309508 -1.765051 46 6 0 3.397426 3.922748 0.501061 47 1 0 2.510424 2.499748 1.840725 48 6 0 3.275499 4.598930 -0.706862 49 1 0 2.068788 4.896005 -2.462172 50 1 0 4.261990 4.086695 1.133435 51 1 0 4.045946 5.293016 -1.022421 52 1 0 -1.368762 2.663511 -0.492097 53 6 0 -2.167081 1.454532 1.098477 54 6 0 -3.475264 1.820789 0.752665 55 6 0 -1.970430 0.666746 2.242094 56 6 0 -4.557639 1.388323 1.502253 57 1 0 -3.638136 2.453424 -0.112503 58 6 0 -3.052555 0.233805 2.988919 59 1 0 -0.970966 0.374260 2.536331 60 6 0 -4.348937 0.586254 2.619009 61 1 0 -5.562463 1.677929 1.218232 62 1 0 -2.887660 -0.380834 3.866273 63 1 0 -5.192473 0.243958 3.207309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1542269 0.1309471 0.0983821 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.7248470898 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.6594364003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002570 0.000224 -0.003708 Ang= -0.52 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43754283. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3808. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 3798 387. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3808. Iteration 1 A^-1*A deviation from orthogonality is 4.60D-15 for 3799 2219. Error on total polarization charges = 0.01518 SCF Done: E(RwB97XD) = -1535.14666385 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010929 -0.000010923 -0.000006600 2 8 0.000007313 -0.000019943 0.000016311 3 6 0.000016347 -0.000000469 0.000013151 4 8 0.000040101 0.000003725 -0.000029059 5 6 0.000098522 -0.000012884 -0.000041728 6 8 0.000180351 -0.000014770 0.000082616 7 6 0.000059805 -0.000041951 -0.000047975 8 8 -0.000071859 0.000088063 -0.000013132 9 6 -0.000012350 -0.000003173 -0.000011392 10 8 0.000014072 -0.000061697 -0.000028314 11 6 0.000007619 -0.000023452 0.000009868 12 6 0.000008545 -0.000011150 -0.000009796 13 6 0.000000169 -0.000004419 0.000022253 14 6 -0.000015340 -0.000015211 -0.000060389 15 6 -0.000051710 0.000017426 0.000111459 16 6 -0.000076093 0.000095002 0.000068521 17 1 -0.000005427 0.000034252 0.000021260 18 1 0.000006283 -0.000004733 -0.000005851 19 1 0.000034802 -0.000035959 0.000004585 20 1 -0.000045148 -0.000106110 -0.000015142 21 1 -0.000009391 -0.000015932 0.000012199 22 1 0.000017596 -0.000033709 -0.000016571 23 1 -0.000002504 -0.000015410 -0.000002266 24 1 -0.000015376 0.000016743 0.000001251 25 1 0.000012286 -0.000012260 0.000003746 26 1 -0.000000437 -0.000008384 -0.000000670 27 1 0.000000246 -0.000010639 0.000012565 28 1 0.000001861 0.000018104 0.000028277 29 1 0.000006015 0.000012513 -0.000005946 30 1 -0.000208172 0.000034465 -0.000066394 31 1 0.000050226 -0.000234529 -0.000048592 32 1 -0.000017029 0.000050337 0.000062379 33 1 0.000178685 0.000134710 -0.000020454 34 1 -0.000188033 0.000042042 -0.000059803 35 8 -0.000359463 0.000290483 -0.000368286 36 6 -0.001064077 0.000369216 0.000173755 37 6 0.001394943 -0.000667532 -0.000131989 38 6 0.000050989 0.000202963 0.000160088 39 8 0.000250282 -0.000345503 0.000243678 40 1 -0.000302146 0.000361359 0.000242811 41 6 0.000014435 -0.000110820 -0.000294205 42 6 -0.000069725 0.000033632 0.000138531 43 6 -0.000047112 0.000028154 -0.000012620 44 6 0.000066866 -0.000015402 -0.000043902 45 1 0.000097177 0.000042531 -0.000033667 46 6 0.000034784 -0.000095265 -0.000152392 47 1 -0.000009965 -0.000053892 -0.000089189 48 6 -0.000097647 0.000030140 0.000149455 49 1 0.000022415 0.000056847 0.000103350 50 1 -0.000055538 -0.000019823 0.000013518 51 1 0.000038575 0.000032000 0.000048085 52 1 0.000138145 -0.000136670 -0.000098801 53 6 0.000022513 0.000035693 -0.000003938 54 6 -0.000109952 0.000063371 -0.000012854 55 6 -0.000005567 -0.000025313 -0.000028278 56 6 0.000012350 -0.000001483 0.000057242 57 1 -0.000012423 0.000042433 0.000018332 58 6 0.000041307 0.000001701 -0.000018192 59 1 0.000057503 0.000014630 -0.000021948 60 6 -0.000049897 -0.000001417 -0.000015877 61 1 -0.000063564 0.000032726 0.000023943 62 1 0.000012025 -0.000018996 -0.000024889 63 1 -0.000018281 0.000004559 -0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394943 RMS 0.000168008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12984 0.00010 0.00033 0.00041 0.00046 Eigenvalues --- 0.00052 0.00059 0.00076 0.00118 0.00124 Eigenvalues --- 0.00177 0.00184 0.00192 0.00254 0.00291 Eigenvalues --- 0.00315 0.00349 0.00394 0.00447 0.00573 Eigenvalues --- 0.00672 0.00723 0.00833 0.00901 0.00946 Eigenvalues --- 0.01101 0.01139 0.01463 0.01477 0.01679 Eigenvalues --- 0.01719 0.01862 0.01933 0.01997 0.02436 Eigenvalues --- 0.02527 0.02781 0.02968 0.03185 0.03202 Eigenvalues --- 0.03266 0.03369 0.03488 0.03656 0.03863 Eigenvalues --- 0.04238 0.04825 0.05093 0.05108 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05917 0.06071 0.06216 Eigenvalues --- 0.06335 0.06460 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07482 0.07553 0.07752 0.07899 Eigenvalues --- 0.08228 0.08492 0.08774 0.09375 0.09607 Eigenvalues --- 0.09752 0.09872 0.10305 0.10333 0.10400 Eigenvalues --- 0.10515 0.10604 0.10672 0.11346 0.11653 Eigenvalues --- 0.11763 0.11790 0.12254 0.12569 0.12928 Eigenvalues --- 0.13205 0.13717 0.14796 0.14879 0.15708 Eigenvalues --- 0.16034 0.17493 0.17864 0.18394 0.18613 Eigenvalues --- 0.18648 0.19358 0.20019 0.20581 0.20648 Eigenvalues --- 0.20698 0.21306 0.21963 0.22079 0.22419 Eigenvalues --- 0.22801 0.23553 0.24645 0.24928 0.25558 Eigenvalues --- 0.26387 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34259 0.36902 0.37670 0.37873 0.40491 Eigenvalues --- 0.40964 0.43126 0.44613 0.45139 0.45960 Eigenvalues --- 0.48362 0.50929 0.54337 0.56064 0.56844 Eigenvalues --- 0.56864 0.58133 0.60591 0.62342 0.63188 Eigenvalues --- 0.64242 0.66843 0.68548 0.68666 0.70085 Eigenvalues --- 0.71952 0.74988 0.75142 0.76091 0.78541 Eigenvalues --- 0.79126 0.79419 0.79663 0.80689 0.80934 Eigenvalues --- 0.82915 0.83719 0.84388 0.85059 0.85265 Eigenvalues --- 0.85829 0.86237 0.86729 0.87076 0.87977 Eigenvalues --- 0.89493 0.90005 0.91376 0.93196 0.94527 Eigenvalues --- 0.98177 1.01982 1.02448 1.03835 1.10726 Eigenvalues --- 1.10877 1.13466 1.13981 1.25052 1.30444 Eigenvalues --- 1.30645 1.30773 1.33086 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59931 -0.45164 0.32892 0.32587 0.20463 Y37 Z36 Z37 X38 Z38 1 0.17571 -0.16823 -0.14953 -0.13623 -0.13563 RFO step: Lambda0=1.960426439D-06 Lambda=-1.15838991D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 TrRot= -0.000460 0.000645 -0.000316 0.444176 -0.000178 -0.444078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.66000 -0.00001 0.00000 0.00335 0.00254 -4.65746 Y1 1.46240 -0.00001 0.00000 0.00811 0.00821 1.47061 Z1 1.27412 -0.00001 0.00000 0.01227 0.01132 1.28544 X2 -6.46033 0.00001 0.00000 0.00717 0.00619 -6.45415 Y2 3.43338 -0.00002 0.00000 0.01212 0.01204 3.44542 Z2 1.15982 0.00002 0.00000 0.02641 0.02532 1.18514 X3 -2.16585 0.00002 0.00000 0.00219 0.00140 -2.16445 Y3 2.68416 0.00000 0.00000 0.00465 0.00505 2.68921 Z3 0.44724 0.00001 0.00000 0.00226 0.00180 0.44905 X4 -2.78333 0.00004 0.00000 0.00371 0.00272 -2.78061 Y4 5.23348 0.00000 0.00000 0.00511 0.00547 5.23895 Z4 0.07305 -0.00003 0.00000 0.00492 0.00456 0.07760 X5 1.25162 0.00010 0.00000 -0.00480 -0.00514 1.24648 Y5 3.29865 -0.00001 0.00000 -0.00319 -0.00221 3.29644 Z5 -2.73978 -0.00004 0.00000 -0.00803 -0.00789 -2.74767 X6 2.77186 0.00018 0.00000 -0.01303 -0.01296 2.75890 Y6 2.19654 -0.00001 0.00000 -0.00811 -0.00684 2.18969 Z6 -4.62392 0.00008 0.00000 -0.01142 -0.01113 -4.63505 X7 3.07276 0.00006 0.00000 0.00246 0.00173 3.07449 Y7 3.74061 -0.00004 0.00000 -0.00651 -0.00553 3.73508 Z7 -0.54819 -0.00005 0.00000 -0.01397 -0.01351 -0.56170 X8 4.76266 -0.00007 0.00000 -0.00549 -0.00597 4.75669 Y8 1.68011 0.00009 0.00000 -0.01195 -0.01077 1.66934 Z8 -0.85966 -0.00001 0.00000 -0.01609 -0.01551 -0.87517 X9 1.85271 -0.00001 0.00000 0.00985 0.00869 1.86140 Y9 3.87649 0.00000 0.00000 -0.00131 -0.00064 3.87585 Z9 2.04704 -0.00001 0.00000 -0.01103 -0.01075 2.03629 X10 -0.33795 0.00001 0.00000 0.00854 0.00747 -0.33047 Y10 2.34642 -0.00006 0.00000 0.00214 0.00258 2.34900 Z10 2.36122 -0.00003 0.00000 -0.00427 -0.00446 2.35676 X11 -4.66133 0.00001 0.00000 0.03542 0.03367 -4.62766 Y11 6.50592 -0.00002 0.00000 -0.00034 -0.00046 6.50546 Z11 4.05290 0.00001 0.00000 0.02245 0.02188 4.07478 X12 -6.53325 0.00001 0.00000 0.00695 0.00576 -6.52749 Y12 7.72255 -0.00001 0.00000 0.01552 0.01553 7.73808 Z12 -0.19071 -0.00001 0.00000 0.03969 0.03891 -0.15179 X13 -5.12945 0.00000 0.00000 0.01378 0.01254 -5.11691 Y13 5.74430 0.00000 0.00000 0.00839 0.00843 5.75273 Z13 1.31572 0.00002 0.00000 0.02353 0.02283 1.33855 X14 5.12429 -0.00002 0.00000 -0.01461 -0.01464 5.10965 Y14 1.44510 -0.00002 0.00000 -0.01894 -0.01752 1.42757 Z14 -3.50532 -0.00006 0.00000 -0.01678 -0.01616 -3.52148 X15 7.21562 -0.00005 0.00000 -0.00894 -0.00899 7.20663 Y15 3.20502 0.00002 0.00000 -0.03230 -0.03061 3.17442 Z15 -4.42372 0.00011 0.00000 -0.02706 -0.02597 -4.44969 X16 5.63906 -0.00008 0.00000 -0.03203 -0.03168 5.60738 Y16 -1.28057 0.00010 0.00000 -0.02279 -0.02128 -1.30185 Z16 -4.19040 0.00007 0.00000 -0.01158 -0.01109 -4.20149 X17 -5.23824 -0.00001 0.00000 -0.00668 -0.00714 -5.24538 Y17 -0.03078 0.00003 0.00000 0.01214 0.01227 -0.01851 Z17 -0.01635 0.00002 0.00000 0.01192 0.01076 -0.00559 X18 -4.46617 0.00001 0.00000 0.01104 0.00999 -4.45617 Y18 0.72024 0.00000 0.00000 0.00418 0.00414 0.72438 Z18 3.19565 -0.00001 0.00000 0.00989 0.00892 3.20456 X19 0.46978 0.00003 0.00000 -0.00224 -0.00264 0.46714 Y19 5.07658 -0.00004 0.00000 -0.00181 -0.00086 5.07572 Z19 -3.43886 0.00000 0.00000 -0.00695 -0.00680 -3.44566 X20 4.09573 -0.00005 0.00000 0.00698 0.00611 4.10185 Y20 5.52294 -0.00011 0.00000 -0.01028 -0.00917 5.51377 Z20 -0.82441 -0.00002 0.00000 -0.01911 -0.01834 -0.84275 X21 3.19748 -0.00001 0.00000 0.01231 0.01097 3.20845 Y21 3.26415 -0.00002 0.00000 -0.00254 -0.00185 3.26230 Z21 3.47913 0.00001 0.00000 -0.01387 -0.01342 3.46572 X22 1.34616 0.00002 0.00000 0.01396 0.01254 1.35871 Y22 5.84641 -0.00003 0.00000 -0.00021 0.00038 5.84679 Z22 2.41016 -0.00002 0.00000 -0.01165 -0.01130 2.39886 X23 -3.53812 0.00000 0.00000 0.03916 0.03723 -3.50088 Y23 8.23532 -0.00002 0.00000 -0.00274 -0.00276 8.23256 Z23 4.11854 0.00000 0.00000 0.01923 0.01898 4.13752 X24 -3.63601 -0.00002 0.00000 0.03995 0.03819 -3.59782 Y24 5.02128 0.00002 0.00000 -0.00500 -0.00509 5.01619 Z24 5.05221 0.00000 0.00000 0.01077 0.01026 5.06247 X25 -6.46107 0.00001 0.00000 0.04300 0.04106 -6.42000 Y25 6.84149 -0.00001 0.00000 0.00048 0.00011 6.84160 Z25 5.00392 0.00000 0.00000 0.03648 0.03565 5.03957 X26 -5.48112 0.00000 0.00000 0.01017 0.00880 -5.47232 Y26 9.49606 -0.00001 0.00000 0.01348 0.01360 9.50966 Z26 -0.19047 0.00000 0.00000 0.03713 0.03666 -0.15380 X27 -8.38915 0.00000 0.00000 0.01392 0.01256 -8.37660 Y27 8.05458 -0.00001 0.00000 0.01641 0.01618 8.07076 Z27 0.64501 0.00001 0.00000 0.05485 0.05380 0.69880 X28 -6.76461 0.00000 0.00000 -0.00916 -0.00997 -6.77459 Y28 7.06299 0.00002 0.00000 0.02146 0.02161 7.08460 Z28 -2.12963 0.00003 0.00000 0.03957 0.03870 -2.09093 X29 7.36386 0.00001 0.00000 -0.01741 -0.01712 7.34673 Y29 3.09649 0.00001 0.00000 -0.03552 -0.03366 3.06283 Z29 -6.47849 -0.00001 0.00000 -0.02754 -0.02643 -6.50492 X30 9.02111 -0.00021 0.00000 -0.00924 -0.00937 9.01175 Y30 2.64165 0.00003 0.00000 -0.04080 -0.03899 2.60266 Z30 -3.59630 -0.00007 0.00000 -0.03371 -0.03237 -3.62867 X31 6.82643 0.00005 0.00000 0.00356 0.00323 6.82966 Y31 5.16431 -0.00023 0.00000 -0.03014 -0.02853 5.13578 Z31 -3.90860 -0.00005 0.00000 -0.02761 -0.02644 -3.93504 X32 5.90966 -0.00002 0.00000 -0.04083 -0.04014 5.86952 Y32 -1.43174 0.00005 0.00000 -0.02964 -0.02794 -1.45968 Z32 -6.23019 0.00006 0.00000 -0.01219 -0.01167 -6.24186 X33 4.02481 0.00018 0.00000 -0.03580 -0.03544 3.98937 Y33 -2.43130 0.00013 0.00000 -0.01213 -0.01082 -2.44212 Z33 -3.64239 -0.00002 0.00000 -0.00101 -0.00087 -3.64326 X34 7.34332 -0.00019 0.00000 -0.03226 -0.03200 7.31132 Y34 -1.95338 0.00004 0.00000 -0.02898 -0.02737 -1.98076 Z34 -3.24591 -0.00006 0.00000 -0.01660 -0.01589 -3.26180 X35 -0.79896 -0.00036 0.00000 -0.01395 -0.01399 -0.81295 Y35 -1.03918 0.00029 0.00000 0.00226 0.00297 -1.03621 Z35 -1.95596 -0.00037 0.00000 -0.00624 -0.00676 -1.96273 X36 -0.91954 -0.00106 0.00000 -0.00822 -0.00850 -0.92804 Y36 -3.46011 0.00037 0.00000 0.02477 0.02525 -3.43486 Z36 0.96520 0.00017 0.00000 -0.01953 -0.02025 0.94495 X37 1.58250 0.00139 0.00000 0.00100 0.00085 1.58334 Y37 -3.96237 -0.00067 0.00000 -0.01746 -0.01670 -3.97907 Z37 0.48429 -0.00013 0.00000 0.02238 0.02202 0.50630 X38 -1.05675 0.00005 0.00000 -0.00678 -0.00707 -1.06383 Y38 1.67810 0.00020 0.00000 0.00281 0.00351 1.68161 Z38 -2.04001 0.00016 0.00000 -0.00093 -0.00129 -2.04130 X39 -2.61749 0.00025 0.00000 -0.01155 -0.01150 -2.62899 Y39 1.26133 -0.00035 0.00000 0.00469 0.00538 1.26671 Z39 -3.94544 0.00024 0.00000 0.00255 0.00191 -3.94353 X40 -1.35790 -0.00030 0.00000 -0.02535 -0.02600 -1.38390 Y40 -2.28795 0.00036 0.00000 0.05012 0.05043 -2.23751 Z40 2.58458 0.00024 0.00000 -0.03839 -0.03910 2.54547 X41 -3.02580 0.00001 0.00000 0.00137 0.00140 -3.02440 Y41 -4.98741 -0.00011 0.00000 0.00698 0.00733 -4.98008 Z41 -0.00424 -0.00029 0.00000 -0.02194 -0.02312 -0.02737 X42 -2.92483 -0.00007 0.00000 0.02085 0.02138 -2.90345 Y42 -6.22918 0.00003 0.00000 -0.00474 -0.00420 -6.23338 Z42 -2.33623 0.00014 0.00000 -0.01445 -0.01571 -2.35194 X43 -5.20647 -0.00005 0.00000 -0.00552 -0.00570 -5.21217 Y43 -5.20483 0.00003 0.00000 0.00314 0.00317 -5.20166 Z43 1.46705 -0.00001 0.00000 -0.03351 -0.03506 1.43198 X44 -4.95690 0.00007 0.00000 0.03356 0.03436 -4.92254 Y44 -7.66158 -0.00002 0.00000 -0.02119 -0.02079 -7.68237 Z44 -3.16123 -0.00004 0.00000 -0.01851 -0.02021 -3.18144 X45 -1.27471 0.00010 0.00000 0.02645 0.02715 -1.24755 Y45 -6.03529 0.00004 0.00000 -0.00032 0.00047 -6.03482 Z45 -3.53229 -0.00003 0.00000 -0.00648 -0.00746 -3.53975 X46 -7.23711 0.00003 0.00000 0.00697 0.00706 -7.23005 Y46 -6.65127 -0.00010 0.00000 -0.01340 -0.01351 -6.66478 Z46 0.64349 -0.00015 0.00000 -0.03738 -0.03937 0.60412 X47 -5.30787 -0.00001 0.00000 -0.02149 -0.02206 -5.32993 Y47 -4.24111 -0.00005 0.00000 0.01141 0.01128 -4.22983 Z47 3.27387 -0.00009 0.00000 -0.03868 -0.04018 3.23369 X48 -7.11705 -0.00010 0.00000 0.02626 0.02684 -7.09021 Y48 -7.88213 0.00003 0.00000 -0.02547 -0.02539 -7.90751 Z48 -1.67317 0.00015 0.00000 -0.02991 -0.03198 -1.70515 X49 -4.86383 0.00002 0.00000 0.04939 0.05058 -4.81324 Y49 -8.60387 0.00006 0.00000 -0.02962 -0.02907 -8.63294 Z49 -4.97773 0.00010 0.00000 -0.01340 -0.01515 -4.99288 X50 -8.91350 -0.00006 0.00000 0.00117 0.00109 -8.91241 Y50 -6.80809 -0.00002 0.00000 -0.01633 -0.01669 -6.82478 Z50 1.80900 0.00001 0.00000 -0.04588 -0.04815 1.76085 X51 -8.70206 0.00004 0.00000 0.03599 0.03679 -8.66527 Y51 -9.00359 0.00003 0.00000 -0.03734 -0.03736 -9.04095 Z51 -2.32569 0.00005 0.00000 -0.03307 -0.03548 -2.36116 X52 2.00798 0.00014 0.00000 0.00814 0.00836 2.01634 Y52 -5.25236 -0.00014 0.00000 -0.04211 -0.04119 -5.29356 Z52 -1.05314 -0.00010 0.00000 0.04171 0.04131 -1.01183 X53 3.71793 0.00002 0.00000 -0.00812 -0.00860 3.70933 Y53 -3.23831 0.00004 0.00000 0.00000 0.00085 -3.23747 Z53 2.03711 0.00000 0.00000 0.02275 0.02279 2.05990 X54 6.10614 -0.00011 0.00000 -0.00036 -0.00064 6.10550 Y54 -4.18657 0.00006 0.00000 0.01571 0.01684 -4.16973 Z54 1.39317 -0.00001 0.00000 0.02603 0.02638 1.41955 X55 3.48318 -0.00001 0.00000 -0.01976 -0.02073 3.46245 Y55 -1.77862 -0.00003 0.00000 0.00394 0.00460 -1.77403 Z55 4.23688 -0.00003 0.00000 0.01956 0.01967 4.25655 X56 8.20858 0.00001 0.00000 -0.00465 -0.00522 8.20336 Y56 -3.64582 0.00000 0.00000 0.03449 0.03572 -3.61011 Z56 2.85788 0.00006 0.00000 0.02535 0.02608 2.88396 X57 6.30241 -0.00001 0.00000 0.00816 0.00826 6.31067 Y57 -5.36267 0.00004 0.00000 0.01418 0.01546 -5.34721 Z57 -0.27273 0.00002 0.00000 0.02811 0.02840 -0.24433 X58 5.58533 0.00004 0.00000 -0.02383 -0.02509 5.56024 Y58 -1.23678 0.00000 0.00000 0.02217 0.02292 -1.21386 Z58 5.69639 -0.00002 0.00000 0.01919 0.01968 5.71607 X59 1.66038 0.00006 0.00000 -0.02530 -0.02643 1.63395 Y59 -1.03198 0.00001 0.00000 -0.00805 -0.00761 -1.03959 Z59 4.78629 -0.00002 0.00000 0.01765 0.01752 4.80381 X60 7.95502 -0.00005 0.00000 -0.01678 -0.01785 7.93717 Y60 -2.15532 0.00000 0.00000 0.03739 0.03842 -2.11690 Z60 5.00744 -0.00002 0.00000 0.02218 0.02298 5.03042 X61 10.04175 -0.00006 0.00000 0.00122 0.00081 10.04256 Y61 -4.38875 0.00003 0.00000 0.04703 0.04848 -4.34027 Z61 2.32805 0.00002 0.00000 0.02787 0.02884 2.35689 X62 5.38108 0.00001 0.00000 -0.03242 -0.03407 5.34701 Y62 -0.09467 -0.00002 0.00000 0.02377 0.02437 -0.07030 Z62 7.38425 -0.00002 0.00000 0.01710 0.01764 7.40188 X63 9.59453 -0.00002 0.00000 -0.02038 -0.02167 9.57285 Y63 -1.72424 0.00000 0.00000 0.05124 0.05234 -1.67189 Z63 6.15701 0.00000 0.00000 0.02261 0.02371 6.18072 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.053798 0.001800 NO RMS Displacement 0.021803 0.001200 NO Predicted change in Energy=-5.111188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522289 -0.510792 0.696867 2 8 0 3.586720 -1.438389 0.623384 3 6 0 1.290925 -1.284880 0.210373 4 8 0 1.771311 -2.580324 -0.027383 5 6 0 -0.444249 -1.747597 -1.521070 6 8 0 -1.293639 -1.220793 -2.512071 7 6 0 -1.393185 -2.129985 -0.389241 8 8 0 -2.400181 -1.139779 -0.531884 9 6 0 -0.764207 -2.180918 0.992605 10 8 0 0.293654 -1.253071 1.209290 11 6 0 2.792269 -3.211487 2.079257 12 6 0 3.893440 -3.663648 -0.161631 13 6 0 3.022126 -2.734007 0.650468 14 6 0 -2.582786 -0.983128 -1.929882 15 6 0 -3.573451 -2.009176 -2.471136 16 6 0 -3.004799 0.434041 -2.243788 17 1 0 2.749949 0.331746 0.046644 18 1 0 2.358679 -0.167705 1.723587 19 1 0 0.077536 -2.622157 -1.915943 20 1 0 -1.823934 -3.120882 -0.579483 21 1 0 -1.518859 -1.967030 1.747897 22 1 0 -0.383302 -3.193188 1.152601 23 1 0 2.303862 -4.187863 2.070877 24 1 0 2.154400 -2.509929 2.619801 25 1 0 3.748373 -3.298853 2.598987 26 1 0 3.445786 -4.657844 -0.204433 27 1 0 4.879928 -3.743592 0.298279 28 1 0 3.996710 -3.268190 -1.172870 29 1 0 -3.640216 -1.919479 -3.557098 30 1 0 -4.562337 -1.833098 -2.042348 31 1 0 -3.260218 -3.026897 -2.231647 32 1 0 -3.138609 0.540412 -3.322111 33 1 0 -2.226829 1.119704 -1.913498 34 1 0 -3.947759 0.670222 -1.749394 35 8 0 0.371427 0.637521 -1.008494 36 6 0 0.267756 1.848818 0.574033 37 6 0 -1.082383 1.992164 0.330027 38 6 0 0.667996 -0.773819 -1.097673 39 8 0 1.478313 -0.425165 -2.082207 40 1 0 0.569113 1.216393 1.402418 41 6 0 1.282870 2.805415 0.106613 42 6 0 1.158992 3.501294 -1.100672 43 6 0 2.409873 3.025349 0.901558 44 6 0 2.138348 4.399937 -1.495019 45 1 0 0.308393 3.320219 -1.746942 46 6 0 3.387727 3.931315 0.508325 47 1 0 2.518536 2.487208 1.837492 48 6 0 3.254455 4.620207 -0.691226 49 1 0 2.035482 4.927600 -2.436414 50 1 0 4.254775 4.094313 1.137685 51 1 0 4.018309 5.323030 -1.003518 52 1 0 -1.379340 2.685925 -0.452443 53 6 0 -2.165464 1.444834 1.119297 54 6 0 -3.477143 1.802862 0.776758 55 6 0 -1.961843 0.648580 2.256188 56 6 0 -4.555841 1.354549 1.522447 57 1 0 -3.645097 2.441143 -0.083294 58 6 0 -3.040438 0.200082 2.999286 59 1 0 -0.959911 0.362142 2.548150 60 6 0 -4.339941 0.544781 2.632428 61 1 0 -5.563277 1.637708 1.240991 62 1 0 -2.870446 -0.420317 3.871627 63 1 0 -5.180525 0.190518 3.218180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1538024 0.1310975 0.0985644 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.9490541855 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.8836365336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.62D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003212 0.000146 -0.000679 Ang= -0.38 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43800123. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3780. Iteration 1 A*A^-1 deviation from orthogonality is 6.21D-15 for 3812 398. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3780. Iteration 1 A^-1*A deviation from orthogonality is 5.70D-15 for 3817 2227. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14665627 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080919 0.000041581 -0.000058409 2 8 0.000021107 -0.000034071 0.000026554 3 6 -0.000029025 0.000040776 -0.000043425 4 8 -0.000031162 0.000095682 0.000011097 5 6 0.000021037 -0.000027674 0.000028096 6 8 0.000005282 0.000041511 0.000002694 7 6 -0.000002862 -0.000023571 -0.000029352 8 8 0.000072225 -0.000081240 0.000070088 9 6 -0.000003884 -0.000014919 -0.000021246 10 8 0.000031038 -0.000003885 0.000074813 11 6 -0.000025270 -0.000051184 -0.000024174 12 6 0.000005191 -0.000026627 -0.000042648 13 6 0.000057574 -0.000003929 0.000009321 14 6 -0.000054015 -0.000009329 0.000007052 15 6 -0.000034258 0.000037924 0.000025325 16 6 -0.000088639 -0.000013782 0.000018194 17 1 0.000004510 0.000066627 0.000029563 18 1 -0.000029848 -0.000006484 0.000017848 19 1 0.000008137 0.000011911 -0.000028522 20 1 0.000014448 0.000014108 0.000005360 21 1 -0.000006268 -0.000019434 0.000009497 22 1 0.000004876 -0.000014279 -0.000005906 23 1 0.000009569 0.000007370 -0.000013317 24 1 -0.000049841 0.000038977 0.000009022 25 1 0.000025339 -0.000018456 -0.000013742 26 1 0.000018460 0.000018035 -0.000014235 27 1 0.000027157 -0.000009943 -0.000008641 28 1 0.000012609 0.000042432 0.000054548 29 1 -0.000010278 0.000012050 0.000014623 30 1 -0.000028042 -0.000019617 0.000017173 31 1 0.000021452 -0.000076209 -0.000022392 32 1 -0.000031724 0.000016526 0.000063041 33 1 0.000115143 0.000047114 -0.000007382 34 1 -0.000023868 -0.000025502 0.000007589 35 8 0.000411327 -0.000460734 0.000396731 36 6 0.002106905 -0.000470131 -0.000359487 37 6 -0.002252762 0.000926800 0.000254421 38 6 -0.000178616 -0.000158013 -0.000189149 39 8 -0.000270523 0.000541214 -0.000232348 40 1 0.000616713 -0.000931733 -0.000658799 41 6 0.000065939 0.000031339 0.000016773 42 6 -0.000067367 0.000034759 0.000053863 43 6 -0.000191274 -0.000110230 0.000014280 44 6 0.000162699 0.000079768 -0.000025859 45 1 0.000033270 0.000001410 -0.000000856 46 6 0.000099330 0.000017279 -0.000122894 47 1 0.000002737 -0.000087427 -0.000154878 48 6 -0.000029872 0.000088213 0.000210484 49 1 0.000022623 0.000071546 0.000146324 50 1 -0.000012959 -0.000008734 0.000001340 51 1 0.000050501 0.000029932 0.000073345 52 1 -0.000398756 0.000449773 0.000579226 53 6 0.000101454 -0.000101172 -0.000065399 54 6 0.000097232 0.000043492 0.000124224 55 6 0.000098687 0.000103177 0.000037342 56 6 -0.000129378 -0.000034477 -0.000078991 57 1 0.000017393 0.000027761 0.000069546 58 6 -0.000038707 -0.000073052 -0.000114506 59 1 0.000072315 -0.000072257 -0.000051663 60 6 -0.000096735 0.000007533 0.000011407 61 1 -0.000118070 0.000048323 0.000024536 62 1 -0.000000307 -0.000032196 -0.000053299 63 1 -0.000119049 -0.000014650 -0.000073822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252762 RMS 0.000279677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12987 -0.00016 0.00033 0.00042 0.00046 Eigenvalues --- 0.00051 0.00060 0.00077 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00258 0.00294 Eigenvalues --- 0.00329 0.00357 0.00395 0.00471 0.00574 Eigenvalues --- 0.00680 0.00723 0.00834 0.00920 0.00946 Eigenvalues --- 0.01105 0.01142 0.01463 0.01477 0.01679 Eigenvalues --- 0.01718 0.01863 0.01932 0.01997 0.02436 Eigenvalues --- 0.02528 0.02781 0.02968 0.03185 0.03202 Eigenvalues --- 0.03266 0.03371 0.03488 0.03656 0.03864 Eigenvalues --- 0.04238 0.04825 0.05093 0.05108 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05562 Eigenvalues --- 0.05640 0.05907 0.05917 0.06071 0.06217 Eigenvalues --- 0.06335 0.06461 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07483 0.07553 0.07753 0.07900 Eigenvalues --- 0.08228 0.08492 0.08775 0.09374 0.09607 Eigenvalues --- 0.09752 0.09871 0.10306 0.10332 0.10399 Eigenvalues --- 0.10515 0.10604 0.10672 0.11346 0.11653 Eigenvalues --- 0.11763 0.11790 0.12254 0.12569 0.12929 Eigenvalues --- 0.13205 0.13717 0.14796 0.14879 0.15708 Eigenvalues --- 0.16036 0.17493 0.17869 0.18393 0.18613 Eigenvalues --- 0.18648 0.19358 0.20019 0.20581 0.20648 Eigenvalues --- 0.20698 0.21306 0.21963 0.22079 0.22419 Eigenvalues --- 0.22800 0.23553 0.24646 0.24927 0.25558 Eigenvalues --- 0.26388 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34260 0.36902 0.37670 0.37873 0.40495 Eigenvalues --- 0.40966 0.43124 0.44610 0.45139 0.45960 Eigenvalues --- 0.48362 0.50929 0.54337 0.56064 0.56844 Eigenvalues --- 0.56865 0.58133 0.60591 0.62342 0.63188 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78542 Eigenvalues --- 0.79126 0.79420 0.79664 0.80689 0.80933 Eigenvalues --- 0.82915 0.83719 0.84389 0.85060 0.85265 Eigenvalues --- 0.85828 0.86236 0.86732 0.87076 0.87977 Eigenvalues --- 0.89493 0.90004 0.91376 0.93195 0.94527 Eigenvalues --- 0.98177 1.01982 1.02448 1.03834 1.10727 Eigenvalues --- 1.10880 1.13465 1.13982 1.25054 1.30444 Eigenvalues --- 1.30645 1.30773 1.33087 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59898 -0.45143 0.32841 0.32623 0.20527 Y37 Z36 Z37 X38 Z38 1 0.17532 -0.16888 -0.14876 -0.13648 -0.13566 RFO step: Lambda0=2.300826916D-06 Lambda=-3.28892112D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 TrRot= -0.000673 0.000641 0.000061 -0.492695 -0.000108 0.492844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65746 -0.00008 0.00000 0.00571 0.00469 -4.65277 Y1 1.47061 0.00004 0.00000 0.01012 0.01014 1.48075 Z1 1.28544 -0.00006 0.00000 0.01347 0.01301 1.29846 X2 -6.45415 0.00002 0.00000 0.00966 0.00836 -6.44579 Y2 3.44542 -0.00003 0.00000 0.01527 0.01502 3.46044 Z2 1.18514 0.00003 0.00000 0.02840 0.02767 1.21281 X3 -2.16445 -0.00003 0.00000 0.00435 0.00323 -2.16121 Y3 2.68921 0.00004 0.00000 0.00645 0.00679 2.69600 Z3 0.44905 -0.00004 0.00000 0.00385 0.00357 0.45262 X4 -2.78061 -0.00003 0.00000 0.00670 0.00525 -2.77537 Y4 5.23895 0.00010 0.00000 0.00765 0.00789 5.24684 Z4 0.07760 0.00001 0.00000 0.00643 0.00596 0.08356 X5 1.24648 0.00002 0.00000 -0.00462 -0.00552 1.24096 Y5 3.29644 -0.00003 0.00000 -0.00369 -0.00300 3.29343 Z5 -2.74767 0.00003 0.00000 -0.00874 -0.00873 -2.75640 X6 2.75890 0.00001 0.00000 -0.01400 -0.01456 2.74435 Y6 2.18969 0.00004 0.00000 -0.01047 -0.00966 2.18003 Z6 -4.63505 0.00000 0.00000 -0.01285 -0.01264 -4.64769 X7 3.07449 0.00000 0.00000 0.00429 0.00311 3.07761 Y7 3.73508 -0.00002 0.00000 -0.00848 -0.00741 3.72767 Z7 -0.56170 -0.00003 0.00000 -0.01528 -0.01512 -0.57682 X8 4.75669 0.00007 0.00000 -0.00463 -0.00547 4.75122 Y8 1.66934 -0.00008 0.00000 -0.01563 -0.01433 1.65502 Z8 -0.87517 0.00007 0.00000 -0.01847 -0.01804 -0.89321 X9 1.86140 0.00000 0.00000 0.01262 0.01118 1.87257 Y9 3.87585 -0.00001 0.00000 -0.00110 -0.00008 3.87577 Z9 2.03629 -0.00002 0.00000 -0.01189 -0.01185 2.02444 X10 -0.33047 0.00003 0.00000 0.01049 0.00924 -0.32123 Y10 2.34900 0.00000 0.00000 0.00412 0.00483 2.35383 Z10 2.35676 0.00007 0.00000 -0.00253 -0.00262 2.35413 X11 -4.62766 -0.00003 0.00000 0.03608 0.03405 -4.59361 Y11 6.50546 -0.00005 0.00000 0.00690 0.00706 6.51253 Z11 4.07478 -0.00002 0.00000 0.02102 0.02032 4.09510 X12 -6.52749 0.00001 0.00000 0.01254 0.01072 -6.51677 Y12 7.73808 -0.00003 0.00000 0.01892 0.01858 7.75667 Z12 -0.15179 -0.00004 0.00000 0.03571 0.03475 -0.11704 X13 -5.11691 0.00006 0.00000 0.01672 0.01506 -5.10185 Y13 5.75273 0.00000 0.00000 0.01192 0.01187 5.76461 Z13 1.33855 0.00001 0.00000 0.02286 0.02214 1.36069 X14 5.10965 -0.00005 0.00000 -0.01423 -0.01477 5.09487 Y14 1.42757 -0.00001 0.00000 -0.02010 -0.01888 1.40869 Z14 -3.52148 0.00001 0.00000 -0.01938 -0.01890 -3.54038 X15 7.20663 -0.00003 0.00000 -0.00889 -0.00960 7.19703 Y15 3.17442 0.00004 0.00000 -0.03111 -0.02963 3.14479 Z15 -4.44969 0.00003 0.00000 -0.02760 -0.02702 -4.47671 X16 5.60738 -0.00009 0.00000 -0.02784 -0.02791 5.57947 Y16 -1.30185 -0.00001 0.00000 -0.02282 -0.02157 -1.32341 Z16 -4.20149 0.00002 0.00000 -0.01856 -0.01790 -4.21940 X17 -5.24538 0.00000 0.00000 -0.00387 -0.00454 -5.24992 Y17 -0.01851 0.00007 0.00000 0.01493 0.01479 -0.00371 Z17 -0.00559 0.00003 0.00000 0.01190 0.01146 0.00587 X18 -4.45617 -0.00003 0.00000 0.01390 0.01282 -4.44336 Y18 0.72438 -0.00001 0.00000 0.00389 0.00403 0.72841 Z18 3.20456 0.00002 0.00000 0.01028 0.00989 3.21445 X19 0.46714 0.00001 0.00000 -0.00071 -0.00181 0.46533 Y19 5.07572 0.00001 0.00000 -0.00147 -0.00094 5.07479 Z19 -3.44566 -0.00003 0.00000 -0.00788 -0.00803 -3.45369 X20 4.10185 0.00001 0.00000 0.01059 0.00919 4.11103 Y20 5.51377 0.00001 0.00000 -0.01270 -0.01150 5.50228 Z20 -0.84275 0.00001 0.00000 -0.02010 -0.01993 -0.86268 X21 3.20845 -0.00001 0.00000 0.01551 0.01403 3.22248 Y21 3.26230 -0.00002 0.00000 -0.00140 -0.00010 3.26220 Z21 3.46572 0.00001 0.00000 -0.01474 -0.01454 3.45118 X22 1.35871 0.00000 0.00000 0.01796 0.01619 1.37490 Y22 5.84679 -0.00001 0.00000 0.00075 0.00172 5.84851 Z22 2.39886 -0.00001 0.00000 -0.01410 -0.01421 2.38465 X23 -3.50088 0.00001 0.00000 0.04272 0.04043 -3.46046 Y23 8.23256 0.00001 0.00000 0.00288 0.00322 8.23578 Z23 4.13752 -0.00001 0.00000 0.01637 0.01568 4.15320 X24 -3.59782 -0.00005 0.00000 0.03660 0.03471 -3.56312 Y24 5.01619 0.00004 0.00000 0.00214 0.00251 5.01870 Z24 5.06247 0.00001 0.00000 0.01332 0.01279 5.07526 X25 -6.42000 0.00003 0.00000 0.04297 0.04080 -6.37920 Y25 6.84160 -0.00002 0.00000 0.01230 0.01225 6.85385 Z25 5.03957 -0.00001 0.00000 0.03217 0.03128 5.07085 X26 -5.47232 0.00002 0.00000 0.01850 0.01643 -5.45589 Y26 9.50966 0.00002 0.00000 0.01555 0.01538 9.52504 Z26 -0.15380 -0.00001 0.00000 0.03202 0.03108 -0.12272 X27 -8.37660 0.00003 0.00000 0.01928 0.01733 -8.35926 Y27 8.07076 -0.00001 0.00000 0.02376 0.02320 8.09396 Z27 0.69880 -0.00001 0.00000 0.04882 0.04767 0.74648 X28 -6.77459 0.00001 0.00000 -0.00263 -0.00416 -6.77875 Y28 7.08460 0.00004 0.00000 0.02359 0.02312 7.10772 Z28 -2.09093 0.00005 0.00000 0.03602 0.03507 -2.05585 X29 7.34673 -0.00001 0.00000 -0.01608 -0.01658 7.33015 Y29 3.06283 0.00001 0.00000 -0.03370 -0.03231 3.03052 Z29 -6.50492 0.00001 0.00000 -0.02797 -0.02737 -6.53229 X30 9.01175 -0.00003 0.00000 -0.00916 -0.00986 9.00188 Y30 2.60266 -0.00002 0.00000 -0.03954 -0.03775 2.56491 Z30 -3.62867 0.00002 0.00000 -0.03288 -0.03209 -3.66077 X31 6.82966 0.00002 0.00000 0.00229 0.00124 6.83089 Y31 5.13578 -0.00008 0.00000 -0.02893 -0.02748 5.10830 Z31 -3.93504 -0.00002 0.00000 -0.02785 -0.02741 -3.96244 X32 5.86952 -0.00003 0.00000 -0.03772 -0.03758 5.83194 Y32 -1.45968 0.00002 0.00000 -0.02632 -0.02513 -1.48481 Z32 -6.24186 0.00006 0.00000 -0.01959 -0.01890 -6.26076 X33 3.98937 0.00012 0.00000 -0.02950 -0.02946 3.95991 Y33 -2.44212 0.00005 0.00000 -0.01576 -0.01472 -2.45683 Z33 -3.64326 -0.00001 0.00000 -0.01046 -0.00990 -3.65316 X34 7.31132 -0.00002 0.00000 -0.02628 -0.02634 7.28498 Y34 -1.98076 -0.00003 0.00000 -0.02856 -0.02701 -2.00776 Z34 -3.26180 0.00001 0.00000 -0.02548 -0.02463 -3.28643 X35 -0.81295 0.00041 0.00000 -0.00830 -0.00863 -0.82159 Y35 -1.03621 -0.00046 0.00000 0.00353 0.00395 -1.03226 Z35 -1.96273 0.00040 0.00000 0.00485 0.00488 -1.95784 X36 -0.92804 0.00211 0.00000 -0.00086 -0.00112 -0.92915 Y36 -3.43486 -0.00047 0.00000 -0.02183 -0.02128 -3.45614 Z36 0.94495 -0.00036 0.00000 0.00729 0.00744 0.95238 X37 1.58334 -0.00225 0.00000 -0.00611 -0.00624 1.57710 Y37 -3.97907 0.00093 0.00000 0.02261 0.02351 -3.95556 Z37 0.50630 0.00025 0.00000 -0.00108 -0.00066 0.50564 X38 -1.06383 -0.00018 0.00000 -0.00723 -0.00796 -1.07178 Y38 1.68161 -0.00016 0.00000 0.00314 0.00352 1.68513 Z38 -2.04130 -0.00019 0.00000 -0.00014 -0.00026 -2.04156 X39 -2.62899 -0.00027 0.00000 -0.01656 -0.01704 -2.64604 Y39 1.26671 0.00054 0.00000 0.00928 0.00932 1.27604 Z39 -3.94353 -0.00023 0.00000 0.00594 0.00568 -3.93785 X40 -1.38390 0.00062 0.00000 -0.00315 -0.00372 -1.38763 Y40 -2.23751 -0.00093 0.00000 -0.04932 -0.04875 -2.28626 Z40 2.54547 -0.00066 0.00000 0.01997 0.02002 2.56549 X41 -3.02440 0.00007 0.00000 0.00764 0.00771 -3.01669 Y41 -4.98008 0.00003 0.00000 -0.01836 -0.01817 -4.99825 Z41 -0.02737 0.00002 0.00000 -0.00768 -0.00765 -0.03502 X42 -2.90345 -0.00007 0.00000 0.02631 0.02678 -2.87667 Y42 -6.23338 0.00003 0.00000 -0.02035 -0.02026 -6.25364 Z42 -2.35194 0.00005 0.00000 -0.00608 -0.00598 -2.35792 X43 -5.21217 -0.00019 0.00000 -0.00428 -0.00431 -5.21649 Y43 -5.20166 -0.00011 0.00000 -0.01603 -0.01609 -5.21775 Z43 1.43198 0.00001 0.00000 -0.02464 -0.02481 1.40717 X44 -4.92254 0.00016 0.00000 0.03425 0.03502 -4.88751 Y44 -7.68237 0.00008 0.00000 -0.02213 -0.02237 -7.70474 Z44 -3.18144 -0.00003 0.00000 -0.01926 -0.01927 -3.20071 X45 -1.24755 0.00003 0.00000 0.03605 0.03661 -1.21095 Y45 -6.03482 0.00000 0.00000 -0.02379 -0.02351 -6.05832 Z45 -3.53975 0.00000 0.00000 0.00707 0.00732 -3.53243 X46 -7.23005 0.00010 0.00000 0.00323 0.00350 -7.22655 Y46 -6.66478 0.00002 0.00000 -0.01690 -0.01730 -6.68209 Z46 0.60412 -0.00012 0.00000 -0.03843 -0.03871 0.56541 X47 -5.32993 0.00000 0.00000 -0.01830 -0.01865 -5.34858 Y47 -4.22983 -0.00009 0.00000 -0.01357 -0.01356 -4.24339 Z47 3.23369 -0.00015 0.00000 -0.02703 -0.02726 3.20643 X48 -7.09021 -0.00003 0.00000 0.02319 0.02385 -7.06635 Y48 -7.90751 0.00009 0.00000 -0.02100 -0.02149 -7.92901 Z48 -1.70515 0.00021 0.00000 -0.03502 -0.03523 -1.74038 X49 -4.81324 0.00002 0.00000 0.04927 0.05035 -4.76289 Y49 -8.63294 0.00007 0.00000 -0.02597 -0.02629 -8.65923 Z49 -4.99288 0.00015 0.00000 -0.01629 -0.01624 -5.00912 X50 -8.91241 -0.00001 0.00000 -0.00578 -0.00560 -8.91801 Y50 -6.82478 -0.00001 0.00000 -0.01607 -0.01666 -6.84144 Z50 1.76085 0.00000 0.00000 -0.05156 -0.05199 1.70886 X51 -8.66527 0.00005 0.00000 0.03017 0.03107 -8.63419 Y51 -9.04095 0.00003 0.00000 -0.02470 -0.02546 -9.06641 Z51 -2.36116 0.00007 0.00000 -0.04445 -0.04474 -2.40591 X52 2.01634 -0.00040 0.00000 0.00354 0.00374 2.02008 Y52 -5.29356 0.00045 0.00000 0.03842 0.03931 -5.25425 Z52 -1.01183 0.00058 0.00000 -0.00631 -0.00579 -1.01763 X53 3.70933 0.00010 0.00000 -0.01252 -0.01291 3.69642 Y53 -3.23747 -0.00010 0.00000 0.02324 0.02453 -3.21294 Z53 2.05990 -0.00007 0.00000 0.00986 0.01043 2.07033 X54 6.10550 0.00010 0.00000 -0.00742 -0.00761 6.09789 Y54 -4.16973 0.00004 0.00000 0.03152 0.03314 -4.13659 Z54 1.41955 0.00012 0.00000 0.01737 0.01822 1.43777 X55 3.46245 0.00010 0.00000 -0.02592 -0.02674 3.43571 Y55 -1.77403 0.00010 0.00000 0.01597 0.01734 -1.75669 Z55 4.25655 0.00004 0.00000 0.01286 0.01334 4.26988 X56 8.20336 -0.00013 0.00000 -0.01516 -0.01558 8.18778 Y56 -3.61011 -0.00003 0.00000 0.03509 0.03709 -3.57301 Z56 2.88396 -0.00008 0.00000 0.02668 0.02770 2.91166 X57 6.31067 0.00002 0.00000 0.00314 0.00328 6.31395 Y57 -5.34721 0.00003 0.00000 0.03454 0.03610 -5.31111 Z57 -0.24433 0.00007 0.00000 0.01661 0.01754 -0.22679 X58 5.56024 -0.00004 0.00000 -0.03354 -0.03458 5.52566 Y58 -1.21386 -0.00007 0.00000 0.01975 0.02150 -1.19236 Z58 5.71607 -0.00011 0.00000 0.02225 0.02290 5.73897 X59 1.63395 0.00007 0.00000 -0.03033 -0.03130 1.60265 Y59 -1.03959 -0.00007 0.00000 0.00906 0.01019 -1.02940 Z59 4.80381 -0.00005 0.00000 0.00694 0.00721 4.81101 X60 7.93717 -0.00010 0.00000 -0.02791 -0.02876 7.90841 Y60 -2.11690 0.00001 0.00000 0.03007 0.03214 -2.08475 Z60 5.03042 0.00001 0.00000 0.02873 0.02964 5.06007 X61 10.04256 -0.00012 0.00000 -0.01071 -0.01098 10.03158 Y61 -4.34027 0.00005 0.00000 0.04231 0.04456 -4.29571 Z61 2.35689 0.00002 0.00000 0.03209 0.03332 2.39021 X62 5.34701 0.00000 0.00000 -0.04412 -0.04549 5.30152 Y62 -0.07030 -0.00003 0.00000 0.01549 0.01730 -0.05300 Z62 7.40188 -0.00005 0.00000 0.02392 0.02448 7.42637 X63 9.57285 -0.00012 0.00000 -0.03356 -0.03458 9.53828 Y63 -1.67189 -0.00001 0.00000 0.03437 0.03674 -1.63515 Z63 6.18072 -0.00007 0.00000 0.03491 0.03596 6.21668 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.051994 0.001800 NO RMS Displacement 0.021802 0.001200 NO Predicted change in Energy=-9.204347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519472 -0.522624 0.699360 2 8 0 3.581369 -1.453749 0.627343 3 6 0 1.287919 -1.290575 0.203571 4 8 0 1.766128 -2.585662 -0.041200 5 6 0 -0.444135 -1.735093 -1.536337 6 8 0 -1.289043 -1.197289 -2.525582 7 6 0 -1.397772 -2.121790 -0.409944 8 8 0 -2.399869 -1.125658 -0.547384 9 6 0 -0.772187 -2.186263 0.972837 10 8 0 0.287777 -1.263345 1.199725 11 6 0 2.771985 -3.232406 2.068464 12 6 0 3.884876 -3.676502 -0.167984 13 6 0 3.012018 -2.747659 0.643630 14 6 0 -2.578192 -0.957176 -1.944591 15 6 0 -3.573212 -1.973482 -2.495992 16 6 0 -2.992379 0.464445 -2.248810 17 1 0 2.752762 0.321899 0.053484 18 1 0 2.351881 -0.183011 1.726661 19 1 0 0.074947 -2.608936 -1.936541 20 1 0 -1.832824 -3.109226 -0.608717 21 1 0 -1.527885 -1.976551 1.728260 22 1 0 -0.394590 -3.201020 1.125059 23 1 0 2.279201 -4.206557 2.051745 24 1 0 2.134321 -2.531174 2.609705 25 1 0 3.724881 -3.327186 2.592933 26 1 0 3.433204 -4.668609 -0.218749 27 1 0 4.868170 -3.763248 0.297750 28 1 0 3.996230 -3.276338 -1.176570 29 1 0 -3.636760 -1.875133 -3.581414 30 1 0 -4.562120 -1.794855 -2.068279 31 1 0 -3.266319 -2.994704 -2.263305 32 1 0 -3.121593 0.580115 -3.326767 33 1 0 -2.212547 1.143698 -1.910424 34 1 0 -3.936081 0.701246 -1.756081 35 8 0 0.375682 0.642327 -1.002116 36 6 0 0.268086 1.856571 0.589794 37 6 0 -1.076580 1.979524 0.341945 38 6 0 0.670688 -0.768379 -1.102906 39 8 0 1.486050 -0.416915 -2.082430 40 1 0 0.568835 1.233048 1.421386 41 6 0 1.279488 2.813392 0.119872 42 6 0 1.145621 3.516808 -1.082254 43 6 0 2.413502 3.027433 0.906773 44 6 0 2.121225 4.417987 -1.478386 45 1 0 0.289205 3.341296 -1.722333 46 6 0 3.387895 3.935497 0.511462 47 1 0 2.529735 2.482962 1.838077 48 6 0 3.243818 4.632871 -0.681976 49 1 0 2.010170 4.952667 -2.414888 50 1 0 4.260201 4.094350 1.134574 51 1 0 4.004184 5.338854 -0.995155 52 1 0 -1.377490 2.669618 -0.439225 53 6 0 -2.156360 1.427807 1.134066 54 6 0 -3.470173 1.784049 0.798099 55 6 0 -1.946200 0.628851 2.267718 56 6 0 -4.544631 1.330186 1.546351 57 1 0 -3.643426 2.425628 -0.058420 58 6 0 -3.020612 0.174703 3.013415 59 1 0 -0.942400 0.343928 2.554500 60 6 0 -4.322414 0.516680 2.652443 61 1 0 -5.553931 1.611615 1.269780 62 1 0 -2.845372 -0.448441 3.882840 63 1 0 -5.159802 0.157268 3.239558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1532431 0.1313381 0.0987576 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.2339645736 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.1685401864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003151 -0.000235 0.000293 Ang= -0.36 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43616907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3782. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3785 371. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3782. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 3788 372. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14665836 A.U. after 12 cycles NFock= 12 Conv=0.78D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032759 -0.000021743 -0.000006050 2 8 0.000107629 -0.000065180 0.000019140 3 6 -0.000042786 0.000012903 0.000058360 4 8 -0.000023590 0.000020592 -0.000007722 5 6 0.000047152 -0.000024681 -0.000089740 6 8 -0.000107743 0.000085133 0.000030833 7 6 0.000009981 -0.000059750 -0.000020243 8 8 0.000029406 0.000035899 0.000050933 9 6 -0.000013472 -0.000000913 -0.000019977 10 8 -0.000011419 -0.000114697 -0.000032114 11 6 -0.000034689 -0.000054447 -0.000019576 12 6 0.000000728 -0.000043350 -0.000034348 13 6 0.000025601 0.000000792 0.000014537 14 6 0.000005983 0.000032152 0.000026450 15 6 -0.000033371 0.000059789 0.000016281 16 6 -0.000044727 -0.000003187 -0.000007046 17 1 0.000014556 0.000099978 0.000068461 18 1 -0.000022665 0.000010766 -0.000043179 19 1 0.000031437 -0.000030155 -0.000016242 20 1 -0.000028899 -0.000029210 -0.000013559 21 1 -0.000010874 -0.000016774 -0.000004662 22 1 0.000014561 -0.000027427 -0.000018339 23 1 -0.000022159 -0.000025182 -0.000025115 24 1 -0.000062262 0.000049032 -0.000015339 25 1 0.000066083 -0.000031896 -0.000043455 26 1 -0.000015756 -0.000028840 -0.000024848 27 1 0.000091896 -0.000042764 -0.000035963 28 1 0.000018948 0.000043372 0.000091397 29 1 -0.000005448 0.000028169 0.000024501 30 1 -0.000031131 -0.000000433 0.000012649 31 1 0.000025614 -0.000067228 -0.000026862 32 1 -0.000019148 0.000039562 0.000091906 33 1 0.000071102 0.000003854 -0.000035300 34 1 -0.000029800 -0.000002112 -0.000029823 35 8 -0.000494046 0.000424237 -0.000474006 36 6 -0.002133770 0.000392423 0.000359696 37 6 0.002516074 -0.000729036 -0.000259194 38 6 0.000159466 0.000264408 0.000216100 39 8 0.000384344 -0.000543004 0.000360891 40 1 -0.000624583 0.000769957 0.000649807 41 6 -0.000006074 -0.000198360 -0.000328053 42 6 0.000060484 0.000103295 0.000268530 43 6 0.000141380 0.000104705 0.000016584 44 6 -0.000105783 -0.000083675 -0.000059339 45 1 0.000039710 0.000048665 0.000013419 46 6 -0.000066724 -0.000193777 -0.000250119 47 1 0.000031569 -0.000060972 -0.000132320 48 6 -0.000050991 0.000069260 0.000172150 49 1 -0.000025340 0.000080290 0.000156327 50 1 -0.000023642 -0.000026116 -0.000028850 51 1 -0.000047849 0.000009620 0.000018693 52 1 0.000414036 -0.000350649 -0.000542445 53 6 0.000091985 0.000057596 0.000041258 54 6 -0.000130146 0.000110303 0.000029888 55 6 0.000069702 -0.000064515 -0.000037337 56 6 -0.000040707 0.000026524 0.000054763 57 1 -0.000022137 0.000064565 0.000059491 58 6 0.000062457 -0.000054936 -0.000081945 59 1 0.000113413 0.000018361 -0.000043195 60 6 -0.000084249 -0.000021701 -0.000022541 61 1 -0.000128979 0.000042093 0.000035130 62 1 0.000021393 -0.000060552 -0.000077366 63 1 -0.000088974 -0.000031033 -0.000051964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516074 RMS 0.000290454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12990 0.00011 0.00034 0.00042 0.00046 Eigenvalues --- 0.00051 0.00060 0.00077 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00259 0.00294 Eigenvalues --- 0.00332 0.00362 0.00396 0.00490 0.00574 Eigenvalues --- 0.00686 0.00724 0.00834 0.00939 0.00950 Eigenvalues --- 0.01110 0.01146 0.01463 0.01477 0.01679 Eigenvalues --- 0.01718 0.01863 0.01932 0.01997 0.02436 Eigenvalues --- 0.02529 0.02781 0.02969 0.03185 0.03203 Eigenvalues --- 0.03266 0.03373 0.03488 0.03657 0.03865 Eigenvalues --- 0.04238 0.04827 0.05094 0.05109 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05563 Eigenvalues --- 0.05640 0.05908 0.05917 0.06071 0.06217 Eigenvalues --- 0.06335 0.06460 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07483 0.07554 0.07754 0.07901 Eigenvalues --- 0.08227 0.08492 0.08775 0.09374 0.09607 Eigenvalues --- 0.09752 0.09871 0.10306 0.10332 0.10399 Eigenvalues --- 0.10515 0.10603 0.10672 0.11346 0.11653 Eigenvalues --- 0.11763 0.11789 0.12254 0.12569 0.12929 Eigenvalues --- 0.13207 0.13717 0.14797 0.14879 0.15708 Eigenvalues --- 0.16039 0.17493 0.17882 0.18393 0.18614 Eigenvalues --- 0.18648 0.19358 0.20019 0.20581 0.20648 Eigenvalues --- 0.20699 0.21305 0.21964 0.22079 0.22420 Eigenvalues --- 0.22800 0.23554 0.24646 0.24925 0.25557 Eigenvalues --- 0.26388 0.27249 0.29884 0.30457 0.33049 Eigenvalues --- 0.34264 0.36901 0.37670 0.37873 0.40498 Eigenvalues --- 0.40969 0.43125 0.44609 0.45139 0.45959 Eigenvalues --- 0.48362 0.50929 0.54336 0.56064 0.56845 Eigenvalues --- 0.56866 0.58134 0.60591 0.62342 0.63188 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76092 0.78543 Eigenvalues --- 0.79126 0.79420 0.79665 0.80689 0.80932 Eigenvalues --- 0.82917 0.83719 0.84389 0.85060 0.85264 Eigenvalues --- 0.85827 0.86234 0.86735 0.87075 0.87978 Eigenvalues --- 0.89492 0.90003 0.91377 0.93195 0.94528 Eigenvalues --- 0.98178 1.01982 1.02447 1.03834 1.10727 Eigenvalues --- 1.10882 1.13466 1.13982 1.25058 1.30444 Eigenvalues --- 1.30645 1.30773 1.33089 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59872 -0.45155 0.32889 0.32584 0.20584 Y37 Z36 Z37 X38 Z38 1 0.17462 -0.16901 -0.14891 -0.13613 -0.13567 RFO step: Lambda0=2.869918874D-06 Lambda=-1.08779763D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 TrRot= -0.000452 0.000046 0.000410 0.662561 -0.000137 -0.662503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65277 -0.00003 0.00000 0.00750 0.00682 -4.64595 Y1 1.48075 -0.00002 0.00000 0.00900 0.00867 1.48942 Z1 1.29846 -0.00001 0.00000 0.02269 0.02272 1.32118 X2 -6.44579 0.00011 0.00000 0.01198 0.01119 -6.43460 Y2 3.46044 -0.00007 0.00000 0.01244 0.01200 3.47244 Z2 1.21281 0.00002 0.00000 0.03021 0.03022 1.24303 X3 -2.16121 -0.00004 0.00000 0.00641 0.00575 -2.15547 Y3 2.69600 0.00001 0.00000 0.00271 0.00260 2.69860 Z3 0.45262 0.00006 0.00000 0.00937 0.00978 0.46240 X4 -2.77537 -0.00002 0.00000 0.01010 0.00934 -2.76603 Y4 5.24684 0.00002 0.00000 0.00343 0.00331 5.25015 Z4 0.08356 -0.00001 0.00000 0.01013 0.01068 0.09424 X5 1.24096 0.00005 0.00000 -0.00568 -0.00602 1.23494 Y5 3.29343 -0.00002 0.00000 -0.00739 -0.00704 3.28639 Z5 -2.75640 -0.00009 0.00000 -0.00594 -0.00512 -2.76152 X6 2.74435 -0.00011 0.00000 -0.01661 -0.01668 2.72766 Y6 2.18003 0.00009 0.00000 -0.01267 -0.01207 2.16796 Z6 -4.64769 0.00003 0.00000 -0.01091 -0.01002 -4.65771 X7 3.07761 0.00001 0.00000 0.00446 0.00385 3.08146 Y7 3.72767 -0.00006 0.00000 -0.00737 -0.00709 3.72058 Z7 -0.57682 -0.00002 0.00000 -0.01467 -0.01361 -0.59043 X8 4.75122 0.00003 0.00000 0.00087 0.00042 4.75165 Y8 1.65502 0.00004 0.00000 -0.00898 -0.00858 1.64643 Z8 -0.89321 0.00005 0.00000 -0.01954 -0.01848 -0.91169 X9 1.87257 -0.00001 0.00000 0.01633 0.01543 1.88800 Y9 3.87577 0.00000 0.00000 -0.00419 -0.00421 3.87156 Z9 2.02444 -0.00002 0.00000 -0.00945 -0.00850 2.01593 X10 -0.32123 -0.00001 0.00000 0.01489 0.01405 -0.30718 Y10 2.35383 -0.00011 0.00000 -0.00025 -0.00042 2.35341 Z10 2.35413 -0.00003 0.00000 0.00042 0.00100 2.35513 X11 -4.59361 -0.00003 0.00000 0.03479 0.03351 -4.56009 Y11 6.51253 -0.00005 0.00000 0.00806 0.00749 6.52002 Z11 4.09510 -0.00002 0.00000 0.01972 0.02019 4.11529 X12 -6.51677 0.00000 0.00000 0.01425 0.01336 -6.50341 Y12 7.75667 -0.00004 0.00000 0.01102 0.01070 7.76736 Z12 -0.11704 -0.00003 0.00000 0.03020 0.03056 -0.08648 X13 -5.10185 0.00003 0.00000 0.01824 0.01731 -5.08455 Y13 5.76461 0.00000 0.00000 0.00912 0.00875 5.77336 Z13 1.36069 0.00001 0.00000 0.02281 0.02316 1.38385 X14 5.09487 0.00001 0.00000 -0.01263 -0.01278 5.08209 Y14 1.40869 0.00003 0.00000 -0.01412 -0.01348 1.39521 Z14 -3.54038 0.00003 0.00000 -0.02094 -0.01987 -3.56025 X15 7.19703 -0.00003 0.00000 -0.01548 -0.01563 7.18140 Y15 3.14479 0.00006 0.00000 -0.01888 -0.01803 3.12676 Z15 -4.47671 0.00002 0.00000 -0.03488 -0.03343 -4.51014 X16 5.57947 -0.00004 0.00000 -0.02052 -0.02044 5.55903 Y16 -1.32341 0.00000 0.00000 -0.01583 -0.01510 -1.33852 Z16 -4.21940 -0.00001 0.00000 -0.01841 -0.01751 -4.23691 X17 -5.24992 0.00001 0.00000 -0.00235 -0.00280 -5.25272 Y17 -0.00371 0.00010 0.00000 0.00961 0.00935 0.00564 Z17 0.00587 0.00007 0.00000 0.02683 0.02667 0.03254 X18 -4.44336 -0.00002 0.00000 0.01437 0.01353 -4.42983 Y18 0.72841 0.00001 0.00000 0.01076 0.01027 0.73868 Z18 3.21445 -0.00004 0.00000 0.02248 0.02247 3.23692 X19 0.46533 0.00003 0.00000 -0.00517 -0.00554 0.45979 Y19 5.07479 -0.00003 0.00000 -0.00698 -0.00661 5.06817 Z19 -3.45369 -0.00002 0.00000 -0.00495 -0.00406 -3.45775 X20 4.11103 -0.00003 0.00000 0.00460 0.00392 4.11496 Y20 5.50228 -0.00003 0.00000 -0.00891 -0.00855 5.49373 Z20 -0.86268 -0.00001 0.00000 -0.02147 -0.02015 -0.88283 X21 3.22248 -0.00001 0.00000 0.02147 0.02045 3.24293 Y21 3.26220 -0.00002 0.00000 -0.00715 -0.00721 3.25499 Z21 3.45118 0.00000 0.00000 -0.01551 -0.01447 3.43670 X22 1.37490 0.00001 0.00000 0.02165 0.02060 1.39550 Y22 5.84851 -0.00003 0.00000 -0.00325 -0.00333 5.84518 Z22 2.38465 -0.00002 0.00000 -0.00748 -0.00643 2.37822 X23 -3.46046 -0.00002 0.00000 0.03921 0.03783 -3.42263 Y23 8.23578 -0.00003 0.00000 0.00525 0.00474 8.24053 Z23 4.15320 -0.00003 0.00000 0.01297 0.01371 4.16691 X24 -3.56312 -0.00006 0.00000 0.03633 0.03503 -3.52808 Y24 5.01870 0.00005 0.00000 0.00617 0.00558 5.02428 Z24 5.07526 -0.00002 0.00000 0.01475 0.01521 5.09047 X25 -6.37920 0.00007 0.00000 0.04096 0.03955 -6.33965 Y25 6.85385 -0.00003 0.00000 0.01229 0.01154 6.86539 Z25 5.07085 -0.00004 0.00000 0.02925 0.02955 5.10040 X26 -5.45589 -0.00002 0.00000 0.01683 0.01583 -5.44006 Y26 9.52504 -0.00003 0.00000 0.00921 0.00895 9.53399 Z26 -0.12272 -0.00002 0.00000 0.02366 0.02429 -0.09843 X27 -8.35926 0.00009 0.00000 0.01962 0.01861 -8.34065 Y27 8.09396 -0.00004 0.00000 0.01349 0.01298 8.10695 Z27 0.74648 -0.00004 0.00000 0.04031 0.04050 0.78698 X28 -6.77875 0.00002 0.00000 0.00264 0.00200 -6.77675 Y28 7.10772 0.00004 0.00000 0.01076 0.01059 7.11830 Z28 -2.05585 0.00009 0.00000 0.03214 0.03241 -2.02344 X29 7.33015 -0.00001 0.00000 -0.02780 -0.02772 7.30244 Y29 3.03052 0.00003 0.00000 -0.02082 -0.01980 3.01072 Z29 -6.53229 0.00002 0.00000 -0.03563 -0.03417 -6.56646 X30 9.00188 -0.00003 0.00000 -0.01188 -0.01208 8.98980 Y30 2.56491 0.00000 0.00000 -0.02086 -0.01997 2.54494 Z30 -3.66077 0.00001 0.00000 -0.04507 -0.04348 -3.70424 X31 6.83089 0.00003 0.00000 -0.00898 -0.00930 6.82160 Y31 5.10830 -0.00007 0.00000 -0.01810 -0.01732 5.09098 Z31 -3.96244 -0.00003 0.00000 -0.03450 -0.03292 -3.99536 X32 5.83194 -0.00002 0.00000 -0.03306 -0.03274 5.79920 Y32 -1.48481 0.00004 0.00000 -0.01959 -0.01868 -1.50349 Z32 -6.26076 0.00009 0.00000 -0.01968 -0.01877 -6.27952 X33 3.95991 0.00007 0.00000 -0.01813 -0.01804 3.94186 Y33 -2.45683 0.00000 0.00000 -0.01310 -0.01252 -2.46935 Z33 -3.65316 -0.00004 0.00000 -0.00639 -0.00576 -3.65892 X34 7.28498 -0.00003 0.00000 -0.01550 -0.01548 7.26950 Y34 -2.00776 0.00000 0.00000 -0.01611 -0.01536 -2.02313 Z34 -3.28643 -0.00003 0.00000 -0.02798 -0.02695 -3.31338 X35 -0.82159 -0.00049 0.00000 -0.01695 -0.01713 -0.83872 Y35 -1.03226 0.00042 0.00000 -0.00210 -0.00194 -1.03419 Z35 -1.95784 -0.00047 0.00000 0.00019 0.00042 -1.95743 X36 -0.92915 -0.00213 0.00000 -0.01332 -0.01368 -0.94283 Y36 -3.45614 0.00039 0.00000 0.02001 0.01992 -3.43622 Z36 0.95238 0.00036 0.00000 -0.01570 -0.01569 0.93670 X37 1.57710 0.00252 0.00000 -0.00041 -0.00069 1.57641 Y37 -3.95556 -0.00073 0.00000 -0.01563 -0.01554 -3.97110 Z37 0.50564 -0.00026 0.00000 0.02153 0.02178 0.52742 X38 -1.07178 0.00016 0.00000 -0.00634 -0.00667 -1.07845 Y38 1.68513 0.00026 0.00000 -0.00095 -0.00080 1.68433 Z38 -2.04156 0.00022 0.00000 0.00543 0.00587 -2.03570 X39 -2.64604 0.00038 0.00000 -0.01313 -0.01323 -2.65927 Y39 1.27604 -0.00054 0.00000 -0.00085 -0.00062 1.27541 Z39 -3.93785 0.00036 0.00000 0.01101 0.01124 -3.92662 X40 -1.38763 -0.00062 0.00000 -0.03545 -0.03605 -1.42368 Y40 -2.28626 0.00077 0.00000 0.04696 0.04671 -2.23955 Z40 2.56549 0.00065 0.00000 -0.03396 -0.03389 2.53160 X41 -3.01669 -0.00001 0.00000 -0.00131 -0.00146 -3.01815 Y41 -4.99825 -0.00020 0.00000 -0.00122 -0.00135 -4.99960 Z41 -0.03502 -0.00033 0.00000 -0.01925 -0.01959 -0.05461 X42 -2.87667 0.00006 0.00000 0.02123 0.02140 -2.85527 Y42 -6.25364 0.00010 0.00000 -0.01702 -0.01694 -6.27059 Z42 -2.35792 0.00027 0.00000 -0.00919 -0.00962 -2.36754 X43 -5.21649 0.00014 0.00000 -0.01160 -0.01190 -5.22839 Y43 -5.21775 0.00010 0.00000 -0.00019 -0.00056 -5.21832 Z43 1.40717 0.00002 0.00000 -0.03555 -0.03614 1.37103 X44 -4.88751 -0.00011 0.00000 0.03196 0.03231 -4.85520 Y44 -7.70474 -0.00008 0.00000 -0.02835 -0.02831 -7.73305 Z44 -3.20071 -0.00006 0.00000 -0.01740 -0.01817 -3.21888 X45 -1.21095 0.00004 0.00000 0.03022 0.03050 -1.18045 Y45 -6.05832 0.00005 0.00000 -0.01908 -0.01880 -6.07712 Z45 -3.53243 0.00001 0.00000 0.00299 0.00276 -3.52967 X46 -7.22655 -0.00007 0.00000 -0.00086 -0.00098 -7.22753 Y46 -6.68209 -0.00019 0.00000 -0.01230 -0.01272 -6.69480 Z46 0.56541 -0.00025 0.00000 -0.04321 -0.04415 0.52126 X47 -5.34858 0.00003 0.00000 -0.02930 -0.02985 -5.37843 Y47 -4.24339 -0.00006 0.00000 0.00929 0.00876 -4.23463 Z47 3.20643 -0.00013 0.00000 -0.04173 -0.04226 3.16418 X48 -7.06635 -0.00005 0.00000 0.02010 0.02030 -7.04605 Y48 -7.92901 0.00007 0.00000 -0.02487 -0.02509 -7.95409 Z48 -1.74038 0.00017 0.00000 -0.03493 -0.03596 -1.77634 X49 -4.76289 -0.00003 0.00000 0.04956 0.05016 -4.71273 Y49 -8.65923 0.00008 0.00000 -0.03798 -0.03778 -8.69701 Z49 -5.00912 0.00016 0.00000 -0.01125 -0.01208 -5.02120 X50 -8.91801 -0.00002 0.00000 -0.00977 -0.01000 -8.92801 Y50 -6.84144 -0.00003 0.00000 -0.01017 -0.01079 -6.85223 Z50 1.70886 -0.00003 0.00000 -0.05589 -0.05703 1.65183 X51 -8.63419 -0.00005 0.00000 0.02758 0.02792 -8.60627 Y51 -9.06641 0.00001 0.00000 -0.03081 -0.03105 -9.09747 Z51 -2.40591 0.00002 0.00000 -0.04226 -0.04355 -2.44946 X52 2.02008 0.00041 0.00000 0.01099 0.01095 2.03103 Y52 -5.25425 -0.00035 0.00000 -0.03499 -0.03475 -5.28899 Z52 -1.01763 -0.00054 0.00000 0.03628 0.03646 -0.98116 X53 3.69642 0.00009 0.00000 -0.01089 -0.01138 3.68504 Y53 -3.21294 0.00006 0.00000 0.00501 0.00510 -3.20784 Z53 2.07033 0.00004 0.00000 0.02173 0.02227 2.09260 X54 6.09789 -0.00013 0.00000 -0.00266 -0.00303 6.09485 Y54 -4.13659 0.00011 0.00000 0.02549 0.02577 -4.11082 Z54 1.43777 0.00003 0.00000 0.02197 0.02269 1.46046 X55 3.43571 0.00007 0.00000 -0.02373 -0.02455 3.41116 Y55 -1.75669 -0.00006 0.00000 0.00275 0.00263 -1.75406 Z55 4.26988 -0.00004 0.00000 0.02199 0.02262 4.29250 X56 8.18778 -0.00004 0.00000 -0.00823 -0.00879 8.17899 Y56 -3.57301 0.00003 0.00000 0.03932 0.03960 -3.53342 Z56 2.91166 0.00005 0.00000 0.02376 0.02475 2.93641 X57 6.31395 -0.00002 0.00000 0.00687 0.00674 6.32069 Y57 -5.31111 0.00006 0.00000 0.02990 0.03034 -5.28077 Z57 -0.22679 0.00006 0.00000 0.02043 0.02108 -0.20571 X58 5.52566 0.00006 0.00000 -0.02898 -0.02999 5.49567 Y58 -1.19236 -0.00005 0.00000 0.01607 0.01595 -1.17641 Z58 5.73897 -0.00008 0.00000 0.02414 0.02505 5.76401 X59 1.60265 0.00011 0.00000 -0.02902 -0.02993 1.57272 Y59 -1.02940 0.00002 0.00000 -0.00995 -0.01022 -1.03962 Z59 4.81101 -0.00004 0.00000 0.02088 0.02137 4.83238 X60 7.90841 -0.00008 0.00000 -0.02203 -0.02292 7.88550 Y60 -2.08475 -0.00002 0.00000 0.03305 0.03313 -2.05163 Z60 5.06007 -0.00002 0.00000 0.02612 0.02721 5.08728 X61 10.03158 -0.00013 0.00000 -0.00248 -0.00295 10.02863 Y61 -4.29571 0.00004 0.00000 0.05392 0.05434 -4.24137 Z61 2.39021 0.00004 0.00000 0.02440 0.02553 2.41574 X62 5.30152 0.00002 0.00000 -0.03877 -0.04003 5.26150 Y62 -0.05300 -0.00006 0.00000 0.01177 0.01150 -0.04150 Z62 7.42637 -0.00008 0.00000 0.02554 0.02652 7.45288 X63 9.53828 -0.00009 0.00000 -0.02717 -0.02820 9.51007 Y63 -1.63515 -0.00003 0.00000 0.04131 0.04139 -1.59377 Z63 6.21668 -0.00005 0.00000 0.02978 0.03108 6.24777 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.057025 0.001800 NO RMS Displacement 0.021812 0.001200 NO Predicted change in Energy=-5.345903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514171 -0.540459 0.707372 2 8 0 3.571080 -1.476516 0.633090 3 6 0 1.280622 -1.297763 0.199743 4 8 0 1.753055 -2.593255 -0.053149 5 6 0 -0.446903 -1.719330 -1.550710 6 8 0 -1.284737 -1.169022 -2.538790 7 6 0 -1.406948 -2.110901 -0.431550 8 8 0 -2.404248 -1.109725 -0.564952 9 6 0 -0.787638 -2.188764 0.953335 10 8 0 0.275997 -1.272762 1.191345 11 6 0 2.744220 -3.260875 2.056939 12 6 0 3.866667 -3.694309 -0.176740 13 6 0 2.994431 -2.767227 0.637058 14 6 0 -2.575269 -0.928071 -1.961509 15 6 0 -3.572009 -1.934755 -2.526728 16 6 0 -2.981180 0.498027 -2.254970 17 1 0 2.755160 0.307711 0.069285 18 1 0 2.344092 -0.208379 1.736655 19 1 0 0.069316 -2.592356 -1.956119 20 1 0 -1.845069 -3.094740 -0.640311 21 1 0 -1.545536 -1.980323 1.706955 22 1 0 -0.415829 -3.206470 1.099878 23 1 0 2.246089 -4.232029 2.030335 24 1 0 2.107771 -2.560262 2.600175 25 1 0 3.693777 -3.364752 2.585623 26 1 0 3.410620 -4.683742 -0.237405 27 1 0 4.846958 -3.788899 0.293621 28 1 0 3.985283 -3.287142 -1.181553 29 1 0 -3.628905 -1.827371 -3.611713 30 1 0 -4.562318 -1.754880 -2.103200 31 1 0 -3.271539 -2.959180 -2.300601 32 1 0 -3.103679 0.623856 -3.332601 33 1 0 -2.200500 1.170841 -1.905913 34 1 0 -3.926763 0.734525 -1.765773 35 8 0 0.386208 0.649808 -0.997783 36 6 0 0.281738 1.842531 0.593041 37 6 0 -1.071671 1.988120 0.366491 38 6 0 0.671454 -0.762436 -1.105149 39 8 0 1.491396 -0.406823 -2.079374 40 1 0 0.593964 1.200292 1.410418 41 6 0 1.288450 2.809929 0.127894 42 6 0 1.143830 3.528309 -1.064103 43 6 0 2.428687 3.015918 0.907603 44 6 0 2.115864 4.434682 -1.458526 45 1 0 0.281964 3.359781 -1.698884 46 6 0 3.399472 3.929568 0.514357 47 1 0 2.553204 2.461234 1.831990 48 6 0 3.245657 4.640326 -0.670003 49 1 0 1.996538 4.979676 -2.388181 50 1 0 4.277146 4.081473 1.131798 51 1 0 4.003891 5.348942 -0.982380 52 1 0 -1.377749 2.693325 -0.401974 53 6 0 -2.146372 1.424222 1.154709 54 6 0 -3.462252 1.775328 0.820649 55 6 0 -1.931967 0.619185 2.283424 56 6 0 -4.534330 1.312806 1.566600 57 1 0 -3.638340 2.420171 -0.032668 58 6 0 -3.004198 0.156631 3.027022 59 1 0 -0.926975 0.336405 2.568090 60 6 0 -4.307654 0.495467 2.668882 61 1 0 -5.544961 1.591030 1.291820 62 1 0 -2.825923 -0.469910 3.893292 63 1 0 -5.142945 0.130589 3.255437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1527134 0.1314965 0.0989249 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.1138180802 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.0484130998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003229 -0.000022 0.001475 Ang= -0.41 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43616907. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3794. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 3798 2235. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3794. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 3792 2213. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14662523 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028398 0.000017963 -0.000056421 2 8 0.000048498 -0.000017612 -0.000004185 3 6 -0.000011553 0.000021428 -0.000054469 4 8 -0.000056549 0.000040540 0.000039160 5 6 -0.000017123 -0.000032335 0.000045543 6 8 -0.000149711 0.000057701 0.000036504 7 6 -0.000053014 -0.000036798 -0.000021113 8 8 0.000078393 -0.000139513 0.000035712 9 6 -0.000019246 -0.000034619 -0.000020690 10 8 -0.000029534 0.000025525 0.000050547 11 6 -0.000057997 0.000006620 -0.000011674 12 6 -0.000030115 0.000014504 -0.000025713 13 6 0.000056800 0.000004029 -0.000014846 14 6 -0.000062185 0.000009002 0.000057996 15 6 0.000011753 0.000038304 -0.000057256 16 6 0.000030238 -0.000082461 -0.000014041 17 1 -0.000006111 0.000047426 0.000017022 18 1 -0.000006663 -0.000019997 0.000019953 19 1 -0.000009257 0.000032346 -0.000025906 20 1 0.000029721 0.000065194 0.000011034 21 1 -0.000045087 -0.000026786 0.000007479 22 1 0.000005083 -0.000033926 -0.000003284 23 1 -0.000015969 0.000005691 -0.000003588 24 1 -0.000016687 -0.000011122 -0.000002115 25 1 0.000039903 -0.000007149 -0.000034873 26 1 0.000008451 0.000030222 -0.000007968 27 1 0.000052557 0.000005101 -0.000037036 28 1 0.000005840 0.000024007 0.000014161 29 1 -0.000008159 0.000015181 0.000062949 30 1 0.000066007 -0.000033095 0.000046055 31 1 -0.000009809 0.000042411 -0.000004864 32 1 -0.000024788 0.000006290 0.000113813 33 1 -0.000009013 -0.000031491 0.000034054 34 1 0.000016412 -0.000043115 0.000004481 35 8 0.000576915 -0.000536753 0.000417548 36 6 0.002145160 -0.000554794 -0.000101366 37 6 -0.002566441 0.001290753 0.000206392 38 6 -0.000233656 -0.000257064 -0.000276414 39 8 -0.000281182 0.000698897 -0.000219161 40 1 0.000757565 -0.001173707 -0.000913724 41 6 0.000105529 0.000105416 0.000022182 42 6 0.000003001 0.000158323 0.000195419 43 6 -0.000106640 -0.000076191 0.000019033 44 6 0.000084282 0.000071720 -0.000011887 45 1 -0.000002024 0.000039489 0.000008716 46 6 0.000073017 -0.000009568 -0.000190648 47 1 0.000025733 -0.000103466 -0.000247180 48 6 0.000034734 0.000153261 0.000289217 49 1 -0.000005933 0.000103223 0.000233129 50 1 0.000029079 -0.000015437 -0.000034669 51 1 -0.000035985 -0.000030844 0.000059119 52 1 -0.000411564 0.000470435 0.000531145 53 6 0.000145661 -0.000207937 -0.000131738 54 6 0.000016095 -0.000008658 0.000139119 55 6 0.000019737 0.000072956 -0.000005040 56 6 -0.000056224 -0.000021251 -0.000061975 57 1 0.000013518 -0.000011443 0.000034871 58 6 0.000057136 -0.000079178 -0.000086726 59 1 0.000085535 -0.000125746 -0.000051343 60 6 -0.000131764 0.000044441 0.000021420 61 1 -0.000108204 0.000054655 0.000034675 62 1 0.000024260 -0.000027485 -0.000049742 63 1 -0.000040031 0.000016489 -0.000026799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002566441 RMS 0.000317615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12995 0.00010 0.00034 0.00042 0.00046 Eigenvalues --- 0.00051 0.00060 0.00077 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00259 0.00294 Eigenvalues --- 0.00333 0.00365 0.00396 0.00505 0.00575 Eigenvalues --- 0.00693 0.00724 0.00835 0.00944 0.00976 Eigenvalues --- 0.01117 0.01158 0.01463 0.01477 0.01679 Eigenvalues --- 0.01718 0.01863 0.01932 0.01997 0.02435 Eigenvalues --- 0.02530 0.02781 0.02970 0.03185 0.03203 Eigenvalues --- 0.03266 0.03377 0.03488 0.03657 0.03867 Eigenvalues --- 0.04238 0.04830 0.05095 0.05110 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05563 Eigenvalues --- 0.05641 0.05908 0.05918 0.06071 0.06218 Eigenvalues --- 0.06335 0.06461 0.06503 0.06779 0.06878 Eigenvalues --- 0.07187 0.07484 0.07554 0.07755 0.07902 Eigenvalues --- 0.08227 0.08492 0.08775 0.09374 0.09608 Eigenvalues --- 0.09752 0.09871 0.10306 0.10332 0.10399 Eigenvalues --- 0.10515 0.10603 0.10672 0.11345 0.11653 Eigenvalues --- 0.11763 0.11789 0.12254 0.12570 0.12930 Eigenvalues --- 0.13208 0.13716 0.14797 0.14880 0.15709 Eigenvalues --- 0.16044 0.17493 0.17894 0.18393 0.18614 Eigenvalues --- 0.18648 0.19357 0.20020 0.20581 0.20648 Eigenvalues --- 0.20699 0.21304 0.21964 0.22079 0.22420 Eigenvalues --- 0.22799 0.23555 0.24647 0.24924 0.25557 Eigenvalues --- 0.26388 0.27249 0.29884 0.30458 0.33049 Eigenvalues --- 0.34268 0.36901 0.37670 0.37874 0.40502 Eigenvalues --- 0.40971 0.43123 0.44606 0.45139 0.45959 Eigenvalues --- 0.48362 0.50929 0.54336 0.56064 0.56845 Eigenvalues --- 0.56867 0.58134 0.60591 0.62342 0.63189 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76092 0.78544 Eigenvalues --- 0.79126 0.79420 0.79666 0.80689 0.80931 Eigenvalues --- 0.82918 0.83719 0.84389 0.85061 0.85263 Eigenvalues --- 0.85826 0.86234 0.86737 0.87075 0.87978 Eigenvalues --- 0.89492 0.90002 0.91377 0.93195 0.94528 Eigenvalues --- 0.98178 1.01982 1.02447 1.03834 1.10728 Eigenvalues --- 1.10885 1.13465 1.13983 1.25062 1.30444 Eigenvalues --- 1.30645 1.30773 1.33092 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59858 -0.45153 0.32823 0.32597 0.20622 Y37 Z36 Z37 X38 Z38 1 0.17434 -0.16952 -0.14813 -0.13639 -0.13548 RFO step: Lambda0=3.807836941D-06 Lambda=-1.87439920D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 TrRot= -0.000671 0.000479 0.000285 -0.761175 -0.000091 0.761304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64595 -0.00003 0.00000 0.00392 0.00297 -4.64298 Y1 1.48942 0.00002 0.00000 0.00988 0.00984 1.49926 Z1 1.32118 -0.00006 0.00000 0.01363 0.01351 1.33469 X2 -6.43460 0.00005 0.00000 0.01014 0.00893 -6.42567 Y2 3.47244 -0.00002 0.00000 0.01677 0.01650 3.48894 Z2 1.24303 0.00000 0.00000 0.02362 0.02327 1.26629 X3 -2.15547 -0.00001 0.00000 0.00454 0.00349 -2.15198 Y3 2.69860 0.00002 0.00000 0.00299 0.00322 2.70181 Z3 0.46240 -0.00005 0.00000 0.00648 0.00646 0.46886 X4 -2.76603 -0.00006 0.00000 0.01150 0.01014 -2.75589 Y4 5.25015 0.00004 0.00000 0.00579 0.00592 5.25607 Z4 0.09424 0.00004 0.00000 0.01059 0.01037 0.10461 X5 1.23494 -0.00002 0.00000 -0.00549 -0.00640 1.22854 Y5 3.28639 -0.00003 0.00000 -0.00446 -0.00400 3.28240 Z5 -2.76152 0.00005 0.00000 -0.00484 -0.00468 -2.76620 X6 2.72766 -0.00015 0.00000 -0.01673 -0.01738 2.71029 Y6 2.16796 0.00006 0.00000 -0.01089 -0.01035 2.15761 Z6 -4.65771 0.00004 0.00000 -0.01031 -0.00998 -4.66769 X7 3.08146 -0.00005 0.00000 0.00393 0.00282 3.08428 Y7 3.72058 -0.00004 0.00000 -0.01365 -0.01281 3.70777 Z7 -0.59043 -0.00002 0.00000 -0.01052 -0.01026 -0.60069 X8 4.75165 0.00008 0.00000 -0.00463 -0.00545 4.74620 Y8 1.64643 -0.00014 0.00000 -0.02015 -0.01912 1.62731 Z8 -0.91169 0.00004 0.00000 -0.01772 -0.01722 -0.92891 X9 1.88800 -0.00002 0.00000 0.01305 0.01175 1.89975 Y9 3.87156 -0.00003 0.00000 -0.01146 -0.01061 3.86095 Z9 2.01593 -0.00002 0.00000 -0.00638 -0.00621 2.00972 X10 -0.30718 -0.00003 0.00000 0.00896 0.00783 -0.29935 Y10 2.35341 0.00003 0.00000 -0.00396 -0.00337 2.35004 Z10 2.35513 0.00005 0.00000 0.00055 0.00067 2.35580 X11 -4.56009 -0.00006 0.00000 0.03081 0.02902 -4.53107 Y11 6.52002 0.00001 0.00000 0.00967 0.00982 6.52984 Z11 4.11529 -0.00001 0.00000 0.01788 0.01746 4.13275 X12 -6.50341 -0.00003 0.00000 0.02111 0.01943 -6.48398 Y12 7.76736 0.00001 0.00000 0.01948 0.01912 7.78648 Z12 -0.08648 -0.00003 0.00000 0.02553 0.02490 -0.06158 X13 -5.08455 0.00006 0.00000 0.01871 0.01720 -5.06735 Y13 5.77336 0.00000 0.00000 0.01266 0.01257 5.78593 Z13 1.38385 -0.00001 0.00000 0.01933 0.01892 1.40278 X14 5.08209 -0.00006 0.00000 -0.01549 -0.01611 5.06599 Y14 1.39521 0.00001 0.00000 -0.02016 -0.01925 1.37596 Z14 -3.56025 0.00006 0.00000 -0.01894 -0.01841 -3.57866 X15 7.18140 0.00001 0.00000 -0.01254 -0.01331 7.16809 Y15 3.12676 0.00004 0.00000 -0.02732 -0.02620 3.10056 Z15 -4.51014 -0.00006 0.00000 -0.02624 -0.02568 -4.53582 X16 5.55903 0.00003 0.00000 -0.02696 -0.02717 5.53186 Y16 -1.33852 -0.00008 0.00000 -0.02197 -0.02104 -1.35956 Z16 -4.23691 -0.00001 0.00000 -0.02188 -0.02115 -4.25806 X17 -5.25272 -0.00001 0.00000 -0.00558 -0.00626 -5.25898 Y17 0.00564 0.00005 0.00000 0.01411 0.01391 0.01955 Z17 0.03254 0.00002 0.00000 0.01298 0.01292 0.04546 X18 -4.42983 -0.00001 0.00000 0.00918 0.00820 -4.42163 Y18 0.73868 -0.00002 0.00000 0.00510 0.00521 0.74390 Z18 3.23692 0.00002 0.00000 0.01140 0.01135 3.24827 X19 0.45979 -0.00001 0.00000 -0.00032 -0.00142 0.45837 Y19 5.06817 0.00003 0.00000 -0.00070 -0.00038 5.06780 Z19 -3.45775 -0.00003 0.00000 -0.00176 -0.00176 -3.45951 X20 4.11496 0.00003 0.00000 0.01011 0.00878 4.12374 Y20 5.49373 0.00007 0.00000 -0.01702 -0.01606 5.47767 Z20 -0.88283 0.00001 0.00000 -0.01166 -0.01145 -0.89427 X21 3.24293 -0.00005 0.00000 0.01552 0.01421 3.25714 Y21 3.25499 -0.00003 0.00000 -0.01718 -0.01607 3.23892 Z21 3.43670 0.00001 0.00000 -0.01117 -0.01088 3.42583 X22 1.39550 0.00001 0.00000 0.02111 0.01953 1.41502 Y22 5.84518 -0.00003 0.00000 -0.00988 -0.00907 5.83611 Z22 2.37822 0.00000 0.00000 -0.00353 -0.00352 2.37470 X23 -3.42263 -0.00002 0.00000 0.03753 0.03552 -3.38711 Y23 8.24053 0.00001 0.00000 0.00550 0.00581 8.24633 Z23 4.16691 0.00000 0.00000 0.01488 0.01443 4.18133 X24 -3.52808 -0.00002 0.00000 0.02837 0.02671 -3.50137 Y24 5.02428 -0.00001 0.00000 0.00517 0.00552 5.02980 Z24 5.09047 0.00000 0.00000 0.01375 0.01349 5.10395 X25 -6.33965 0.00004 0.00000 0.03551 0.03362 -6.30603 Y25 6.86539 -0.00001 0.00000 0.01604 0.01602 6.88141 Z25 5.10040 -0.00003 0.00000 0.02401 0.02345 5.12385 X26 -5.44006 0.00001 0.00000 0.02896 0.02705 -5.41300 Y26 9.53399 0.00003 0.00000 0.01509 0.01487 9.54886 Z26 -0.09843 -0.00001 0.00000 0.02291 0.02225 -0.07619 X27 -8.34065 0.00005 0.00000 0.02567 0.02390 -8.31676 Y27 8.10695 0.00001 0.00000 0.02731 0.02676 8.13371 Z27 0.78698 -0.00004 0.00000 0.03202 0.03126 0.81823 X28 -6.77675 0.00001 0.00000 0.01163 0.01016 -6.76659 Y28 7.11830 0.00002 0.00000 0.02216 0.02164 7.13994 Z28 -2.02344 0.00001 0.00000 0.02598 0.02538 -1.99806 X29 7.30244 -0.00001 0.00000 -0.02047 -0.02110 7.28134 Y29 3.01072 0.00002 0.00000 -0.02818 -0.02717 2.98354 Z29 -6.56646 0.00006 0.00000 -0.02659 -0.02601 -6.59247 X30 8.98980 0.00007 0.00000 -0.01151 -0.01226 8.97754 Y30 2.54494 -0.00003 0.00000 -0.03355 -0.03214 2.51280 Z30 -3.70424 0.00005 0.00000 -0.03236 -0.03165 -3.73589 X31 6.82160 -0.00001 0.00000 -0.00448 -0.00554 6.81606 Y31 5.09098 0.00004 0.00000 -0.02586 -0.02475 5.06623 Z31 -3.99536 0.00000 0.00000 -0.02560 -0.02519 -4.02054 X32 5.79920 -0.00002 0.00000 -0.04112 -0.04118 5.75802 Y32 -1.50349 0.00001 0.00000 -0.02298 -0.02215 -1.52564 Z32 -6.27952 0.00011 0.00000 -0.02341 -0.02265 -6.30218 X33 3.94186 -0.00001 0.00000 -0.02626 -0.02637 3.91549 Y33 -2.46935 -0.00003 0.00000 -0.01757 -0.01682 -2.48617 Z33 -3.65892 0.00003 0.00000 -0.01193 -0.01123 -3.67015 X34 7.26950 0.00002 0.00000 -0.02236 -0.02255 7.24695 Y34 -2.02313 -0.00004 0.00000 -0.02702 -0.02581 -2.04894 Z34 -3.31338 0.00000 0.00000 -0.03345 -0.03256 -3.34595 X35 -0.83872 0.00058 0.00000 -0.00625 -0.00666 -0.84537 Y35 -1.03419 -0.00054 0.00000 0.00381 0.00406 -1.03013 Z35 -1.95743 0.00042 0.00000 0.00325 0.00355 -1.95388 X36 -0.94283 0.00215 0.00000 0.00068 0.00039 -0.94244 Y36 -3.43622 -0.00055 0.00000 -0.02860 -0.02819 -3.46440 Z36 0.93670 -0.00010 0.00000 0.01241 0.01285 0.94954 X37 1.57641 -0.00257 0.00000 -0.00713 -0.00733 1.56908 Y37 -3.97110 0.00129 0.00000 0.03080 0.03152 -3.93958 Z37 0.52742 0.00021 0.00000 -0.00559 -0.00496 0.52246 X38 -1.07845 -0.00023 0.00000 -0.00773 -0.00849 -1.08694 Y38 1.68433 -0.00026 0.00000 0.00195 0.00216 1.68649 Z38 -2.03570 -0.00028 0.00000 0.00170 0.00181 -2.03388 X39 -2.65927 -0.00028 0.00000 -0.01789 -0.01847 -2.67774 Y39 1.27541 0.00070 0.00000 0.01181 0.01170 1.28711 Z39 -3.92662 -0.00022 0.00000 0.00725 0.00728 -3.91934 X40 -1.42368 0.00076 0.00000 0.00145 0.00091 -1.42277 Y40 -2.23955 -0.00117 0.00000 -0.06605 -0.06559 -2.30514 Z40 2.53160 -0.00091 0.00000 0.03006 0.03040 2.56200 X41 -3.01815 0.00011 0.00000 0.00826 0.00824 -3.00992 Y41 -4.99960 0.00011 0.00000 -0.01868 -0.01859 -5.01819 Z41 -0.05461 0.00002 0.00000 -0.00520 -0.00479 -0.05940 X42 -2.85527 0.00000 0.00000 0.02603 0.02632 -2.82894 Y42 -6.27059 0.00016 0.00000 -0.01876 -0.01880 -6.28938 Z42 -2.36754 0.00020 0.00000 -0.00366 -0.00317 -2.37071 X43 -5.22839 -0.00011 0.00000 -0.00447 -0.00455 -5.23294 Y43 -5.21832 -0.00008 0.00000 -0.01453 -0.01464 -5.23296 Z43 1.37103 0.00002 0.00000 -0.02340 -0.02313 1.34790 X44 -4.85520 0.00008 0.00000 0.03349 0.03403 -4.82117 Y44 -7.73305 0.00007 0.00000 -0.02036 -0.02070 -7.75376 Z44 -3.21888 -0.00001 0.00000 -0.01609 -0.01564 -3.23452 X45 -1.18045 0.00000 0.00000 0.03533 0.03568 -1.14477 Y45 -6.07712 0.00004 0.00000 -0.02147 -0.02136 -6.09848 Z45 -3.52967 0.00001 0.00000 0.00908 0.00967 -3.52000 X46 -7.22753 0.00007 0.00000 0.00231 0.00248 -7.22505 Y46 -6.69480 -0.00001 0.00000 -0.01429 -0.01472 -6.70952 Z46 0.52126 -0.00019 0.00000 -0.03685 -0.03662 0.48464 X47 -5.37843 0.00003 0.00000 -0.01806 -0.01839 -5.39681 Y47 -4.23463 -0.00010 0.00000 -0.01098 -0.01100 -4.24563 Z47 3.16418 -0.00025 0.00000 -0.02713 -0.02693 3.13724 X48 -7.04605 0.00003 0.00000 0.02253 0.02301 -7.02304 Y48 -7.95409 0.00015 0.00000 -0.01975 -0.02030 -7.97439 Z48 -1.77634 0.00029 0.00000 -0.03188 -0.03156 -1.80789 X49 -4.71273 -0.00001 0.00000 0.04813 0.04892 -4.66381 Y49 -8.69701 0.00010 0.00000 -0.02472 -0.02515 -8.72216 Z49 -5.02120 0.00023 0.00000 -0.01210 -0.01157 -5.03277 X50 -8.92801 0.00003 0.00000 -0.00700 -0.00689 -8.93490 Y50 -6.85223 -0.00002 0.00000 -0.01253 -0.01311 -6.86534 Z50 1.65183 -0.00003 0.00000 -0.05067 -0.05055 1.60129 X51 -8.60627 -0.00004 0.00000 0.02971 0.03039 -8.57589 Y51 -9.09747 -0.00003 0.00000 -0.02526 -0.02604 -9.12351 Z51 -2.44946 0.00006 0.00000 -0.04012 -0.03983 -2.48929 X52 2.03103 -0.00041 0.00000 0.00263 0.00270 2.03373 Y52 -5.28899 0.00047 0.00000 0.05382 0.05450 -5.23449 Z52 -0.98116 0.00053 0.00000 -0.01565 -0.01490 -0.99607 X53 3.68504 0.00015 0.00000 -0.01240 -0.01280 3.67224 Y53 -3.20784 -0.00021 0.00000 0.02516 0.02624 -3.18160 Z53 2.09260 -0.00013 0.00000 0.00761 0.00833 2.10093 X54 6.09485 0.00002 0.00000 -0.00693 -0.00717 6.08768 Y54 -4.11082 -0.00001 0.00000 0.03714 0.03850 -4.07232 Z54 1.46046 0.00014 0.00000 0.01281 0.01375 1.47421 X55 3.41116 0.00002 0.00000 -0.02640 -0.02713 3.38403 Y55 -1.75406 0.00007 0.00000 0.01099 0.01218 -1.74188 Z55 4.29250 -0.00001 0.00000 0.01464 0.01526 4.30776 X56 8.17899 -0.00006 0.00000 -0.01430 -0.01471 8.16428 Y56 -3.53342 -0.00002 0.00000 0.04216 0.04388 -3.48954 Z56 2.93641 -0.00006 0.00000 0.02118 0.02222 2.95863 X57 6.32069 0.00001 0.00000 0.00460 0.00461 6.32531 Y57 -5.28077 -0.00001 0.00000 0.04290 0.04419 -5.23659 Z57 -0.20571 0.00003 0.00000 0.01036 0.01139 -0.19432 X58 5.49567 0.00006 0.00000 -0.03388 -0.03478 5.46089 Y58 -1.17641 -0.00008 0.00000 0.01573 0.01728 -1.15914 Z58 5.76401 -0.00009 0.00000 0.02350 0.02422 5.78823 X59 1.57272 0.00009 0.00000 -0.03169 -0.03254 1.54018 Y59 -1.03962 -0.00013 0.00000 -0.00121 -0.00022 -1.03985 Z59 4.83238 -0.00005 0.00000 0.01238 0.01283 4.84521 X60 7.88550 -0.00013 0.00000 -0.02713 -0.02787 7.85762 Y60 -2.05163 0.00004 0.00000 0.03340 0.03522 -2.01641 Z60 5.08728 0.00002 0.00000 0.02555 0.02647 5.11375 X61 10.02863 -0.00011 0.00000 -0.00905 -0.00934 10.01929 Y61 -4.24137 0.00005 0.00000 0.05408 0.05600 -4.18536 Z61 2.41574 0.00003 0.00000 0.02363 0.02483 2.44057 X62 5.26150 0.00002 0.00000 -0.04518 -0.04634 5.21516 Y62 -0.04150 -0.00003 0.00000 0.00736 0.00898 -0.03252 Z62 7.45288 -0.00005 0.00000 0.02764 0.02827 7.48115 X63 9.51007 -0.00004 0.00000 -0.03211 -0.03299 9.47708 Y63 -1.59377 0.00002 0.00000 0.04038 0.04247 -1.55129 Z63 6.24777 -0.00003 0.00000 0.02996 0.03096 6.27873 Item Value Threshold Converged? Maximum Force 0.002566 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.065591 0.001800 NO RMS Displacement 0.021807 0.001200 NO Predicted change in Energy=-9.319333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511795 -0.554149 0.709792 2 8 0 3.564327 -1.495597 0.634443 3 6 0 1.276221 -1.302731 0.194550 4 8 0 1.743068 -2.599375 -0.064325 5 6 0 -0.447753 -1.706325 -1.563353 6 8 0 -1.279590 -1.144636 -2.550336 7 6 0 -1.413365 -2.098737 -0.448990 8 8 0 -2.405039 -1.091165 -0.579468 9 6 0 -0.798291 -2.187671 0.937172 10 8 0 0.269359 -1.278627 1.183732 11 6 0 2.724132 -3.284544 2.044837 12 6 0 3.850608 -3.711012 -0.188039 13 6 0 2.981016 -2.783642 0.628648 14 6 0 -2.570646 -0.900176 -1.975372 15 6 0 -3.571057 -1.898132 -2.549908 16 6 0 -2.968590 0.529964 -2.261453 17 1 0 2.759038 0.295829 0.076357 18 1 0 2.339620 -0.225748 1.740037 19 1 0 0.064464 -2.580029 -1.972761 20 1 0 -1.856487 -3.079193 -0.664057 21 1 0 -1.557158 -1.979633 1.689966 22 1 0 -0.432117 -3.208172 1.078803 23 1 0 2.220771 -4.252876 2.011060 24 1 0 2.090017 -2.583640 2.590524 25 1 0 3.671604 -3.396823 2.575490 26 1 0 3.388684 -4.697444 -0.255802 27 1 0 4.828960 -3.814471 0.284492 28 1 0 3.974555 -3.298855 -1.190175 29 1 0 -3.624119 -1.783209 -3.634284 30 1 0 -4.561778 -1.715935 -2.127947 31 1 0 -3.276196 -2.925601 -2.329867 32 1 0 -3.083945 0.663854 -3.338900 33 1 0 -2.186926 1.196846 -1.903555 34 1 0 -3.916244 0.767655 -1.776451 35 8 0 0.389980 0.653643 -0.992462 36 6 0 0.282404 1.853275 0.611254 37 6 0 -1.063237 1.972028 0.375049 38 6 0 0.673737 -0.757248 -1.109210 39 8 0 1.499681 -0.401763 -2.078878 40 1 0 0.591330 1.224761 1.434992 41 6 0 1.287074 2.816812 0.141864 42 6 0 1.133676 3.541565 -1.045077 43 6 0 2.434993 3.015461 0.912699 44 6 0 2.102970 4.449611 -1.441037 45 1 0 0.266161 3.378680 -1.673775 46 6 0 3.403522 3.929885 0.517376 47 1 0 2.566439 2.454050 1.831730 48 6 0 3.239303 4.649570 -0.660026 49 1 0 1.976097 5.001715 -2.365244 50 1 0 4.286772 4.076759 1.128080 51 1 0 3.994429 5.361635 -0.972719 52 1 0 -1.372321 2.669957 -0.395079 53 6 0 -2.136093 1.407887 1.167495 54 6 0 -3.453803 1.756216 0.838477 55 6 0 -1.915926 0.603772 2.295498 56 6 0 -4.522154 1.288360 1.586438 57 1 0 -3.634993 2.402841 -0.012426 58 6 0 -2.984391 0.136037 3.041370 59 1 0 -0.909148 0.324548 2.577223 60 6 0 -4.290032 0.469257 2.686352 61 1 0 -5.534568 1.563123 1.314676 62 1 0 -2.801261 -0.491058 3.906303 63 1 0 -5.122633 0.098598 3.273234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1522325 0.1317693 0.0991473 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.8694362256 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.8040007383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.60D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003033 -0.000217 0.000711 Ang= -0.36 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43708467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3796. Iteration 1 A*A^-1 deviation from orthogonality is 6.20D-15 for 3796 2204. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3796. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 3797 394. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14660956 A.U. after 13 cycles NFock= 13 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005792 0.000007637 0.000021363 2 8 0.000112458 -0.000017750 -0.000010989 3 6 -0.000015408 0.000025170 0.000075322 4 8 0.000025895 -0.000108446 -0.000026974 5 6 0.000058538 0.000005465 -0.000104370 6 8 -0.000075303 0.000045541 0.000090356 7 6 0.000008870 -0.000048143 -0.000013491 8 8 -0.000104220 0.000085394 -0.000044445 9 6 -0.000030776 0.000024889 0.000023004 10 8 -0.000061771 0.000028445 -0.000147743 11 6 -0.000007164 -0.000005362 -0.000000813 12 6 0.000007772 0.000008373 0.000007048 13 6 -0.000039444 -0.000016129 0.000002001 14 6 0.000017337 0.000027159 0.000000368 15 6 -0.000002013 0.000014958 -0.000001571 16 6 0.000050784 -0.000010564 -0.000008137 17 1 0.000003899 0.000066037 0.000038047 18 1 -0.000008007 0.000020352 -0.000082478 19 1 0.000043401 -0.000059729 0.000020016 20 1 -0.000038709 -0.000059516 -0.000014837 21 1 -0.000054960 -0.000006395 -0.000037378 22 1 0.000017315 -0.000052774 -0.000022709 23 1 -0.000042550 -0.000044598 -0.000012990 24 1 -0.000029205 0.000015321 -0.000016490 25 1 0.000024119 -0.000010764 -0.000026366 26 1 -0.000045026 -0.000064168 -0.000009560 27 1 0.000055843 -0.000019526 -0.000025312 28 1 0.000005685 0.000013476 0.000019131 29 1 0.000018177 0.000017244 0.000039873 30 1 -0.000025425 0.000009394 0.000009125 31 1 0.000015832 -0.000014516 -0.000001960 32 1 0.000001075 0.000041910 0.000114106 33 1 0.000052876 0.000048301 -0.000072344 34 1 -0.000086513 0.000031555 -0.000049095 35 8 -0.000714092 0.000743214 -0.000579172 36 6 -0.003103167 0.000515970 0.000532626 37 6 0.003576840 -0.001227883 -0.000455709 38 6 0.000233346 0.000347062 0.000248865 39 8 0.000595032 -0.000814114 0.000533630 40 1 -0.000881648 0.001165322 0.001030458 41 6 -0.000124861 -0.000285874 -0.000301191 42 6 0.000019596 -0.000020610 0.000146741 43 6 0.000228635 0.000094387 -0.000026984 44 6 -0.000190116 -0.000077491 0.000005287 45 1 -0.000087883 0.000014477 0.000053057 46 6 -0.000068303 -0.000165872 -0.000180255 47 1 0.000034601 -0.000048044 -0.000053288 48 6 0.000005241 0.000018432 0.000041557 49 1 -0.000037032 0.000062377 0.000098299 50 1 0.000054170 -0.000006828 -0.000048980 51 1 0.000045497 0.000097624 0.000030831 52 1 0.000602602 -0.000488617 -0.000841967 53 6 0.000068932 0.000132923 0.000145556 54 6 -0.000160280 0.000097050 -0.000034151 55 6 0.000025604 -0.000083128 -0.000029916 56 6 0.000016857 0.000017365 0.000068441 57 1 -0.000044807 0.000059803 0.000012465 58 6 0.000135817 -0.000056118 -0.000034396 59 1 0.000186729 -0.000028122 -0.000023323 60 6 -0.000102014 0.000013779 0.000005313 61 1 -0.000124484 0.000018361 0.000030512 62 1 0.000035228 -0.000052941 -0.000066227 63 1 -0.000073632 -0.000040745 -0.000037790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576840 RMS 0.000417710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13002 0.00013 0.00034 0.00042 0.00047 Eigenvalues --- 0.00051 0.00060 0.00077 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00259 0.00295 Eigenvalues --- 0.00334 0.00366 0.00396 0.00514 0.00578 Eigenvalues --- 0.00702 0.00725 0.00836 0.00944 0.01003 Eigenvalues --- 0.01121 0.01187 0.01463 0.01477 0.01679 Eigenvalues --- 0.01718 0.01864 0.01932 0.01997 0.02435 Eigenvalues --- 0.02532 0.02781 0.02971 0.03185 0.03203 Eigenvalues --- 0.03266 0.03383 0.03488 0.03658 0.03870 Eigenvalues --- 0.04238 0.04834 0.05096 0.05111 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05564 Eigenvalues --- 0.05641 0.05908 0.05918 0.06071 0.06219 Eigenvalues --- 0.06335 0.06461 0.06503 0.06780 0.06878 Eigenvalues --- 0.07187 0.07484 0.07555 0.07756 0.07904 Eigenvalues --- 0.08227 0.08492 0.08775 0.09374 0.09608 Eigenvalues --- 0.09752 0.09871 0.10307 0.10332 0.10399 Eigenvalues --- 0.10516 0.10603 0.10672 0.11345 0.11653 Eigenvalues --- 0.11764 0.11789 0.12255 0.12570 0.12930 Eigenvalues --- 0.13209 0.13717 0.14798 0.14880 0.15709 Eigenvalues --- 0.16050 0.17493 0.17914 0.18393 0.18614 Eigenvalues --- 0.18648 0.19357 0.20021 0.20581 0.20648 Eigenvalues --- 0.20699 0.21304 0.21965 0.22079 0.22420 Eigenvalues --- 0.22799 0.23558 0.24648 0.24924 0.25557 Eigenvalues --- 0.26388 0.27249 0.29884 0.30458 0.33049 Eigenvalues --- 0.34275 0.36900 0.37670 0.37873 0.40506 Eigenvalues --- 0.40975 0.43122 0.44605 0.45139 0.45958 Eigenvalues --- 0.48362 0.50929 0.54336 0.56064 0.56846 Eigenvalues --- 0.56869 0.58134 0.60590 0.62342 0.63189 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78546 Eigenvalues --- 0.79126 0.79421 0.79666 0.80689 0.80930 Eigenvalues --- 0.82920 0.83719 0.84389 0.85061 0.85262 Eigenvalues --- 0.85825 0.86232 0.86739 0.87075 0.87978 Eigenvalues --- 0.89492 0.90001 0.91378 0.93195 0.94528 Eigenvalues --- 0.98179 1.01982 1.02446 1.03834 1.10728 Eigenvalues --- 1.10887 1.13467 1.13983 1.25071 1.30444 Eigenvalues --- 1.30645 1.30773 1.33095 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59818 -0.45160 0.32870 0.32551 0.20706 Y37 Z36 Z37 X38 Z38 1 0.17330 -0.16988 -0.14808 -0.13599 -0.13562 RFO step: Lambda0=6.378493564D-06 Lambda=-1.42392988D-04. Linear search not attempted -- option 19 set. TrRot= -0.000432 -0.000235 0.000329 -0.756339 -0.000173 0.756442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64298 -0.00001 0.00000 0.00307 0.00231 -4.64067 Y1 1.49926 0.00001 0.00000 0.00823 0.00768 1.50694 Z1 1.33469 0.00002 0.00000 0.01125 0.01082 1.34551 X2 -6.42567 0.00011 0.00000 0.00967 0.00872 -6.41695 Y2 3.48894 -0.00002 0.00000 0.01394 0.01319 3.50214 Z2 1.26629 -0.00001 0.00000 0.02103 0.02014 1.28643 X3 -2.15198 -0.00002 0.00000 0.00399 0.00322 -2.14876 Y3 2.70181 0.00003 0.00000 0.00130 0.00090 2.70271 Z3 0.46886 0.00008 0.00000 0.00384 0.00358 0.47243 X4 -2.75589 0.00003 0.00000 0.00948 0.00849 -2.74740 Y4 5.25607 -0.00011 0.00000 0.00209 0.00159 5.25766 Z4 0.10461 -0.00003 0.00000 0.00417 0.00354 0.10814 X5 1.22854 0.00006 0.00000 -0.00448 -0.00491 1.22363 Y5 3.28240 0.00001 0.00000 -0.00705 -0.00749 3.27491 Z5 -2.76620 -0.00010 0.00000 -0.00534 -0.00525 -2.77145 X6 2.71029 -0.00008 0.00000 -0.01405 -0.01411 2.69617 Y6 2.15761 0.00005 0.00000 -0.00583 -0.00634 2.15127 Z6 -4.66769 0.00009 0.00000 -0.01244 -0.01203 -4.67971 X7 3.08428 0.00001 0.00000 0.00375 0.00302 3.08730 Y7 3.70777 -0.00005 0.00000 -0.01236 -0.01235 3.69542 Z7 -0.60069 -0.00001 0.00000 -0.01224 -0.01196 -0.61266 X8 4.74620 -0.00010 0.00000 -0.00294 -0.00342 4.74278 Y8 1.62731 0.00009 0.00000 -0.01632 -0.01618 1.61113 Z8 -0.92891 -0.00004 0.00000 -0.01980 -0.01907 -0.94798 X9 1.89975 -0.00003 0.00000 0.01267 0.01159 1.91135 Y9 3.86095 0.00002 0.00000 -0.01029 -0.01009 3.85086 Z9 2.00972 0.00002 0.00000 -0.00833 -0.00822 2.00150 X10 -0.29935 -0.00006 0.00000 0.00835 0.00738 -0.29197 Y10 2.35004 0.00003 0.00000 -0.00261 -0.00260 2.34744 Z10 2.35580 -0.00015 0.00000 -0.00183 -0.00182 2.35398 X11 -4.53107 -0.00001 0.00000 0.03612 0.03449 -4.49658 Y11 6.52984 -0.00001 0.00000 0.00196 0.00176 6.53160 Z11 4.13275 0.00000 0.00000 0.01661 0.01560 4.14835 X12 -6.48398 0.00001 0.00000 0.01724 0.01601 -6.46796 Y12 7.78648 0.00001 0.00000 0.01606 0.01516 7.80163 Z12 -0.06158 0.00001 0.00000 0.02942 0.02801 -0.03357 X13 -5.06735 -0.00004 0.00000 0.01842 0.01721 -5.05013 Y13 5.78593 -0.00002 0.00000 0.00886 0.00827 5.79419 Z13 1.40278 0.00000 0.00000 0.01800 0.01701 1.41978 X14 5.06599 0.00002 0.00000 -0.01231 -0.01243 5.05355 Y14 1.37596 0.00003 0.00000 -0.01376 -0.01390 1.36206 Z14 -3.57866 0.00000 0.00000 -0.02122 -0.02042 -3.59908 X15 7.16809 0.00000 0.00000 -0.00997 -0.01015 7.15794 Y15 3.10056 0.00001 0.00000 -0.01889 -0.01892 3.08163 Z15 -4.53582 0.00000 0.00000 -0.02544 -0.02458 -4.56040 X16 5.53186 0.00005 0.00000 -0.02321 -0.02297 5.50889 Y16 -1.35956 -0.00001 0.00000 -0.01406 -0.01424 -1.37380 Z16 -4.25806 -0.00001 0.00000 -0.02758 -0.02639 -4.28445 X17 -5.25898 0.00000 0.00000 -0.00642 -0.00686 -5.26583 Y17 0.01955 0.00007 0.00000 0.01243 0.01166 0.03120 Z17 0.04546 0.00004 0.00000 0.01101 0.01068 0.05614 X18 -4.42163 -0.00001 0.00000 0.00681 0.00589 -4.41574 Y18 0.74390 0.00002 0.00000 0.00492 0.00461 0.74851 Z18 3.24827 -0.00008 0.00000 0.00920 0.00888 3.25715 X19 0.45837 0.00004 0.00000 -0.00525 -0.00577 0.45260 Y19 5.06780 -0.00006 0.00000 -0.00579 -0.00639 5.06141 Z19 -3.45951 0.00002 0.00000 -0.00021 -0.00042 -3.45993 X20 4.12374 -0.00004 0.00000 0.00706 0.00618 4.12992 Y20 5.47767 -0.00006 0.00000 -0.01505 -0.01497 5.46270 Z20 -0.89427 -0.00001 0.00000 -0.01547 -0.01527 -0.90954 X21 3.25714 -0.00005 0.00000 0.01472 0.01353 3.27067 Y21 3.23892 -0.00001 0.00000 -0.01691 -0.01641 3.22251 Z21 3.42583 -0.00004 0.00000 -0.01333 -0.01297 3.41285 X22 1.41502 0.00002 0.00000 0.02121 0.01988 1.43491 Y22 5.83611 -0.00005 0.00000 -0.00874 -0.00855 5.82756 Z22 2.37470 -0.00002 0.00000 -0.00564 -0.00582 2.36888 X23 -3.38711 -0.00004 0.00000 0.04294 0.04113 -3.34598 Y23 8.24633 -0.00004 0.00000 -0.00258 -0.00266 8.24367 Z23 4.18133 -0.00001 0.00000 0.01334 0.01227 4.19360 X24 -3.50137 -0.00003 0.00000 0.03568 0.03409 -3.46728 Y24 5.02980 0.00002 0.00000 -0.00360 -0.00358 5.02622 Z24 5.10395 -0.00002 0.00000 0.00853 0.00783 5.11178 X25 -6.30603 0.00002 0.00000 0.04274 0.04095 -6.26508 Y25 6.88141 -0.00001 0.00000 0.00718 0.00691 6.88832 Z25 5.12385 -0.00003 0.00000 0.02661 0.02533 5.14918 X26 -5.41300 -0.00005 0.00000 0.02305 0.02164 -5.39136 Y26 9.54886 -0.00006 0.00000 0.01228 0.01148 9.56034 Z26 -0.07619 -0.00001 0.00000 0.02630 0.02482 -0.05137 X27 -8.31676 0.00006 0.00000 0.02360 0.02222 -8.29454 Y27 8.13371 -0.00002 0.00000 0.02073 0.01975 8.15345 Z27 0.81823 -0.00003 0.00000 0.04069 0.03901 0.85724 X28 -6.76659 0.00001 0.00000 0.00376 0.00284 -6.76375 Y28 7.13994 0.00001 0.00000 0.02021 0.01905 7.15899 Z28 -1.99806 0.00002 0.00000 0.02987 0.02850 -1.96956 X29 7.28134 0.00002 0.00000 -0.01593 -0.01584 7.26550 Y29 2.98354 0.00002 0.00000 -0.01627 -0.01654 2.96700 Z29 -6.59247 0.00004 0.00000 -0.02582 -0.02493 -6.61741 X30 8.97754 -0.00003 0.00000 -0.00958 -0.00979 8.96775 Y30 2.51280 0.00001 0.00000 -0.02614 -0.02590 2.48690 Z30 -3.73589 0.00001 0.00000 -0.03134 -0.03018 -3.76607 X31 6.81606 0.00002 0.00000 -0.00149 -0.00193 6.81413 Y31 5.06623 -0.00001 0.00000 -0.01831 -0.01832 5.04792 Z31 -4.02054 0.00000 0.00000 -0.02181 -0.02122 -4.04177 X32 5.75802 0.00000 0.00000 -0.03225 -0.03173 5.72628 Y32 -1.52564 0.00004 0.00000 -0.00988 -0.01028 -1.53592 Z32 -6.30218 0.00011 0.00000 -0.02850 -0.02727 -6.32945 X33 3.91549 0.00005 0.00000 -0.02441 -0.02412 3.89137 Y33 -2.48617 0.00005 0.00000 -0.01032 -0.01059 -2.49675 Z33 -3.67015 -0.00007 0.00000 -0.02405 -0.02294 -3.69309 X34 7.24695 -0.00009 0.00000 -0.02113 -0.02093 7.22603 Y34 -2.04894 0.00003 0.00000 -0.02116 -0.02105 -2.06999 Z34 -3.34595 -0.00005 0.00000 -0.03706 -0.03558 -3.38153 X35 -0.84537 -0.00071 0.00000 -0.01217 -0.01226 -0.85763 Y35 -1.03013 0.00074 0.00000 -0.00623 -0.00678 -1.03692 Z35 -1.95388 -0.00058 0.00000 0.00734 0.00768 -1.94620 X36 -0.94244 -0.00310 0.00000 -0.01454 -0.01473 -0.95717 Y36 -3.46440 0.00052 0.00000 0.02008 0.01986 -3.44454 Z36 0.94954 0.00053 0.00000 -0.01305 -0.01243 0.93711 X37 1.56908 0.00358 0.00000 0.00337 0.00328 1.57236 Y37 -3.93958 -0.00123 0.00000 -0.01777 -0.01778 -3.95736 Z37 0.52246 -0.00046 0.00000 0.02248 0.02348 0.54593 X38 -1.08694 0.00023 0.00000 -0.00369 -0.00404 -1.09098 Y38 1.68649 0.00035 0.00000 -0.00328 -0.00386 1.68263 Z38 -2.03388 0.00025 0.00000 0.00307 0.00306 -2.03082 X39 -2.67774 0.00060 0.00000 -0.00371 -0.00378 -2.68152 Y39 1.28711 -0.00081 0.00000 -0.01049 -0.01147 1.27564 Z39 -3.91934 0.00053 0.00000 0.00755 0.00739 -3.91195 X40 -1.42277 -0.00088 0.00000 -0.03965 -0.04017 -1.46294 Y40 -2.30514 0.00117 0.00000 0.04980 0.04971 -2.25543 Z40 2.56200 0.00103 0.00000 -0.03099 -0.03058 2.53142 X41 -3.00992 -0.00012 0.00000 -0.00164 -0.00154 -3.01146 Y41 -5.01819 -0.00029 0.00000 -0.00484 -0.00539 -5.02358 Z41 -0.05940 -0.00030 0.00000 -0.01442 -0.01387 -0.07327 X42 -2.82894 0.00002 0.00000 0.01485 0.01537 -2.81358 Y42 -6.28938 -0.00002 0.00000 -0.01323 -0.01404 -6.30342 Z42 -2.37071 0.00015 0.00000 -0.00760 -0.00688 -2.37758 X43 -5.23294 0.00023 0.00000 -0.00719 -0.00725 -5.24019 Y43 -5.23296 0.00009 0.00000 -0.01020 -0.01081 -5.24377 Z43 1.34790 -0.00003 0.00000 -0.02505 -0.02476 1.32314 X44 -4.82117 -0.00019 0.00000 0.02192 0.02270 -4.79847 Y44 -7.75376 -0.00008 0.00000 -0.01820 -0.01931 -7.77307 Z44 -3.23452 0.00001 0.00000 -0.01612 -0.01547 -3.24999 X45 -1.14477 -0.00009 0.00000 0.02046 0.02110 -1.12367 Y45 -6.09848 0.00001 0.00000 -0.01125 -0.01201 -6.11049 Z45 -3.52000 0.00005 0.00000 0.00115 0.00206 -3.51794 X46 -7.22505 -0.00007 0.00000 0.00058 0.00079 -7.22426 Y46 -6.70952 -0.00017 0.00000 -0.01753 -0.01845 -6.72797 Z46 0.48464 -0.00018 0.00000 -0.03251 -0.03230 0.45234 X47 -5.39681 0.00003 0.00000 -0.01932 -0.01971 -5.41652 Y47 -4.24563 -0.00005 0.00000 -0.00920 -0.00962 -4.25526 Z47 3.13724 -0.00005 0.00000 -0.02723 -0.02708 3.11017 X48 -7.02304 0.00001 0.00000 0.01366 0.01428 -7.00876 Y48 -7.97439 0.00002 0.00000 -0.01801 -0.01918 -7.99357 Z48 -1.80789 0.00004 0.00000 -0.02967 -0.02927 -1.83716 X49 -4.66381 -0.00004 0.00000 0.03362 0.03472 -4.62909 Y49 -8.72216 0.00006 0.00000 -0.01889 -0.02020 -8.74236 Z49 -5.03277 0.00010 0.00000 -0.01394 -0.01316 -5.04593 X50 -8.93490 0.00005 0.00000 -0.00506 -0.00498 -8.93988 Y50 -6.86534 -0.00001 0.00000 -0.01941 -0.02038 -6.88572 Z50 1.60129 -0.00005 0.00000 -0.04145 -0.04143 1.55986 X51 -8.57589 0.00005 0.00000 0.01737 0.01819 -8.55769 Y51 -9.12351 0.00010 0.00000 -0.01602 -0.01743 -9.14094 Z51 -2.48929 0.00003 0.00000 -0.03849 -0.03816 -2.52745 X52 2.03373 0.00060 0.00000 0.01787 0.01810 2.05183 Y52 -5.23449 -0.00049 0.00000 -0.03250 -0.03264 -5.26713 Z52 -0.99607 -0.00084 0.00000 0.03300 0.03421 -0.96186 X53 3.67224 0.00007 0.00000 -0.00906 -0.00943 3.66281 Y53 -3.18160 0.00013 0.00000 0.00723 0.00762 -3.17398 Z53 2.10093 0.00015 0.00000 0.02277 0.02393 2.12487 X54 6.08768 -0.00016 0.00000 0.00130 0.00110 6.08878 Y54 -4.07232 0.00010 0.00000 0.03779 0.03836 -4.03396 Z54 1.47421 -0.00003 0.00000 0.01709 0.01866 1.49287 X55 3.38403 0.00003 0.00000 -0.02385 -0.02465 3.35938 Y55 -1.74188 -0.00008 0.00000 -0.00215 -0.00153 -1.74341 Z55 4.30776 -0.00003 0.00000 0.02728 0.02823 4.33599 X56 8.16428 0.00002 0.00000 -0.00445 -0.00490 8.15938 Y56 -3.48954 0.00002 0.00000 0.05267 0.05363 -3.43590 Z56 2.95863 0.00007 0.00000 0.01853 0.02029 2.97892 X57 6.32531 -0.00004 0.00000 0.01182 0.01194 6.33725 Y57 -5.23659 0.00006 0.00000 0.04891 0.04930 -5.18728 Z57 -0.19432 0.00001 0.00000 0.01119 0.01293 -0.18139 X58 5.46089 0.00014 0.00000 -0.02917 -0.03022 5.43067 Y58 -1.15914 -0.00006 0.00000 0.01256 0.01358 -1.14556 Z58 5.78823 -0.00003 0.00000 0.02900 0.03015 5.81838 X59 1.54018 0.00019 0.00000 -0.03017 -0.03110 1.50908 Y59 -1.03985 -0.00003 0.00000 -0.02147 -0.02098 -1.06082 Z59 4.84521 -0.00002 0.00000 0.03082 0.03146 4.87667 X60 7.85762 -0.00010 0.00000 -0.02064 -0.02151 7.83611 Y60 -2.01641 0.00001 0.00000 0.03810 0.03928 -1.97714 Z60 5.11375 0.00001 0.00000 0.02616 0.02771 5.14146 X61 10.01929 -0.00012 0.00000 0.00254 0.00223 10.02151 Y61 -4.18536 0.00002 0.00000 0.07383 0.07492 -4.11044 Z61 2.44057 0.00003 0.00000 0.01515 0.01722 2.45780 X62 5.21516 0.00004 0.00000 -0.04057 -0.04194 5.17322 Y62 -0.03252 -0.00005 0.00000 0.00215 0.00334 -0.02918 Z62 7.48115 -0.00007 0.00000 0.03413 0.03511 7.51626 X63 9.47708 -0.00007 0.00000 -0.02636 -0.02743 9.44965 Y63 -1.55129 -0.00004 0.00000 0.04613 0.04762 -1.50368 Z63 6.27873 -0.00004 0.00000 0.03044 0.03213 6.31086 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.074922 0.001800 NO RMS Displacement 0.021047 0.001200 NO Predicted change in Energy=-7.437141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.506967 -0.578413 0.712125 2 8 0 3.550515 -1.529480 0.636355 3 6 0 1.266055 -1.312697 0.188971 4 8 0 1.722150 -2.611400 -0.077143 5 6 0 -0.456251 -1.690694 -1.575658 6 8 0 -1.279488 -1.118273 -2.563125 7 6 0 -1.428832 -2.080948 -0.467074 8 8 0 -2.410989 -1.063944 -0.595636 9 6 0 -0.818942 -2.183159 0.920462 10 8 0 0.256873 -1.286053 1.175377 11 6 0 2.684877 -3.316214 2.034400 12 6 0 3.819384 -3.743704 -0.194363 13 6 0 2.954510 -2.811598 0.621754 14 6 0 -2.570327 -0.864857 -1.991174 15 6 0 -3.578271 -1.850730 -2.573418 16 6 0 -2.953783 0.570227 -2.272392 17 1 0 2.764617 0.271925 0.083339 18 1 0 2.334647 -0.253195 1.743197 19 1 0 0.051079 -2.565958 -1.987331 20 1 0 -1.879779 -3.056111 -0.689329 21 1 0 -1.577944 -1.971231 1.671981 22 1 0 -0.463422 -3.208014 1.057604 23 1 0 2.171811 -4.279131 1.993503 24 1 0 2.055014 -2.611353 2.579967 25 1 0 3.628372 -3.440681 2.569445 26 1 0 3.348220 -4.725130 -0.269280 27 1 0 4.793916 -3.858950 0.283304 28 1 0 3.953177 -3.328119 -1.193909 29 1 0 -3.627332 -1.730395 -3.657350 30 1 0 -4.568433 -1.660910 -2.153306 31 1 0 -3.294137 -2.882082 -2.357381 32 1 0 -3.063312 0.709228 -3.349594 33 1 0 -2.167268 1.228282 -1.908985 34 1 0 -3.901397 0.814863 -1.790845 35 8 0 0.399841 0.660434 -0.984698 36 6 0 0.302356 1.838566 0.614214 37 6 0 -1.054250 1.984635 0.398480 38 6 0 0.670724 -0.753347 -1.111859 39 8 0 1.498422 -0.393771 -2.076925 40 1 0 0.622386 1.189845 1.424223 41 6 0 1.304751 2.811049 0.150192 42 6 0 1.146610 3.546730 -1.028928 43 6 0 2.456549 3.001794 0.916722 44 6 0 2.117489 4.453582 -1.424176 45 1 0 0.275225 3.391065 -1.654018 46 6 0 3.426196 3.916197 0.522771 47 1 0 2.591013 2.434603 1.831499 48 6 0 3.259455 4.642973 -0.649150 49 1 0 1.987786 5.011330 -2.344188 50 1 0 4.313240 4.055810 1.129675 51 1 0 4.017126 5.351222 -0.962584 52 1 0 -1.367563 2.695401 -0.361810 53 6 0 -2.122637 1.410091 1.187236 54 6 0 -3.441952 1.751860 0.856160 55 6 0 -1.900144 0.603863 2.313489 56 6 0 -4.509320 1.278740 1.601835 57 1 0 -3.624079 2.398161 0.005368 58 6 0 -2.967860 0.130932 3.057228 59 1 0 -0.892838 0.327300 2.596148 60 6 0 -4.274529 0.460317 2.701741 61 1 0 -5.522546 1.549811 1.329136 62 1 0 -2.783170 -0.496230 3.921741 63 1 0 -5.105962 0.087371 3.288599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1517697 0.1318907 0.0993218 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.8669298355 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.8015137656 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002873 -0.000036 0.003011 Ang= -0.48 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43525443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3766. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3799 131. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3766. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 3785 362. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14656698 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023786 0.000044530 -0.000070223 2 8 0.000041707 0.000008036 0.000020525 3 6 -0.000018052 0.000027747 -0.000052722 4 8 -0.000124485 0.000111626 0.000071715 5 6 0.000019642 -0.000029770 0.000143116 6 8 0.000077889 -0.000065282 0.000053551 7 6 -0.000000971 0.000009493 -0.000020593 8 8 -0.000044028 0.000006114 -0.000004411 9 6 -0.000026044 -0.000023799 -0.000000552 10 8 0.000034297 0.000040436 0.000097948 11 6 -0.000047689 -0.000021196 -0.000040769 12 6 -0.000013338 -0.000019724 -0.000043888 13 6 0.000045877 0.000009327 -0.000012950 14 6 -0.000050352 -0.000026846 0.000007088 15 6 0.000039692 0.000008040 0.000044117 16 6 0.000094415 0.000016243 0.000103839 17 1 -0.000016084 0.000051112 0.000019953 18 1 -0.000038608 0.000016068 0.000042303 19 1 -0.000016177 0.000042987 0.000000049 20 1 0.000005676 -0.000002571 0.000026276 21 1 -0.000042882 0.000015945 -0.000015031 22 1 0.000003026 -0.000050646 0.000008662 23 1 -0.000035102 -0.000026197 -0.000016978 24 1 -0.000048692 0.000036873 -0.000034272 25 1 0.000036697 -0.000017778 -0.000031170 26 1 -0.000015341 -0.000010525 -0.000016494 27 1 0.000052736 -0.000017576 -0.000035900 28 1 0.000018808 0.000036260 0.000074851 29 1 0.000001989 0.000000885 0.000011294 30 1 -0.000058943 0.000029478 -0.000015575 31 1 -0.000006581 -0.000036636 0.000004146 32 1 0.000022039 -0.000012079 -0.000020919 33 1 -0.000048260 -0.000038971 0.000101528 34 1 -0.000056536 0.000035503 -0.000002096 35 8 0.000886825 -0.001003968 0.000535697 36 6 0.002956642 -0.000563592 -0.000075696 37 6 -0.003522735 0.001730637 0.000394755 38 6 -0.000174424 -0.000274597 -0.000095370 39 8 -0.000713451 0.000910358 -0.000668597 40 1 0.001057011 -0.001390303 -0.001222742 41 6 0.000042143 0.000384475 0.000419927 42 6 0.000107373 0.000165148 -0.000059025 43 6 0.000012410 -0.000051390 -0.000028885 44 6 -0.000025814 0.000052333 0.000060902 45 1 -0.000047902 0.000000907 -0.000014178 46 6 0.000011319 0.000218802 0.000214184 47 1 0.000012289 0.000114230 0.000042430 48 6 0.000200107 -0.000013782 -0.000128411 49 1 -0.000012428 -0.000102211 -0.000094323 50 1 0.000070947 0.000020937 0.000003990 51 1 -0.000148969 -0.000209266 -0.000075483 52 1 -0.000559792 0.000469290 0.000567377 53 6 0.000193152 -0.000367285 -0.000245293 54 6 -0.000037762 -0.000040077 0.000185670 55 6 0.000001169 0.000075930 0.000031149 56 6 -0.000036447 -0.000036445 -0.000041017 57 1 0.000010532 -0.000038233 0.000036641 58 6 0.000140877 -0.000125151 -0.000068269 59 1 0.000147506 -0.000217083 -0.000071204 60 6 -0.000220461 0.000062957 0.000015761 61 1 -0.000165116 0.000084295 0.000058764 62 1 0.000061807 -0.000037114 -0.000067748 63 1 -0.000009352 0.000033092 -0.000007422 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522735 RMS 0.000432461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13013 0.00017 0.00036 0.00043 0.00046 Eigenvalues --- 0.00052 0.00060 0.00077 0.00118 0.00124 Eigenvalues --- 0.00177 0.00185 0.00193 0.00259 0.00295 Eigenvalues --- 0.00334 0.00366 0.00396 0.00516 0.00579 Eigenvalues --- 0.00707 0.00725 0.00837 0.00945 0.01021 Eigenvalues --- 0.01124 0.01236 0.01464 0.01478 0.01679 Eigenvalues --- 0.01717 0.01864 0.01932 0.01998 0.02435 Eigenvalues --- 0.02534 0.02781 0.02972 0.03185 0.03203 Eigenvalues --- 0.03267 0.03391 0.03489 0.03659 0.03874 Eigenvalues --- 0.04238 0.04839 0.05098 0.05114 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05565 Eigenvalues --- 0.05642 0.05908 0.05919 0.06071 0.06220 Eigenvalues --- 0.06335 0.06463 0.06504 0.06780 0.06878 Eigenvalues --- 0.07187 0.07485 0.07556 0.07758 0.07906 Eigenvalues --- 0.08227 0.08493 0.08776 0.09374 0.09608 Eigenvalues --- 0.09752 0.09871 0.10307 0.10332 0.10399 Eigenvalues --- 0.10516 0.10603 0.10672 0.11345 0.11653 Eigenvalues --- 0.11764 0.11789 0.12255 0.12570 0.12931 Eigenvalues --- 0.13211 0.13717 0.14798 0.14881 0.15709 Eigenvalues --- 0.16058 0.17493 0.17935 0.18393 0.18615 Eigenvalues --- 0.18648 0.19357 0.20021 0.20581 0.20648 Eigenvalues --- 0.20699 0.21303 0.21965 0.22079 0.22420 Eigenvalues --- 0.22799 0.23561 0.24650 0.24923 0.25557 Eigenvalues --- 0.26388 0.27249 0.29884 0.30458 0.33049 Eigenvalues --- 0.34283 0.36900 0.37670 0.37873 0.40510 Eigenvalues --- 0.40977 0.43121 0.44603 0.45138 0.45958 Eigenvalues --- 0.48362 0.50929 0.54336 0.56063 0.56847 Eigenvalues --- 0.56872 0.58134 0.60590 0.62341 0.63189 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78547 Eigenvalues --- 0.79126 0.79422 0.79667 0.80689 0.80930 Eigenvalues --- 0.82923 0.83720 0.84390 0.85061 0.85262 Eigenvalues --- 0.85823 0.86231 0.86741 0.87074 0.87979 Eigenvalues --- 0.89492 0.90000 0.91378 0.93195 0.94528 Eigenvalues --- 0.98180 1.01982 1.02447 1.03835 1.10729 Eigenvalues --- 1.10890 1.13467 1.13984 1.25080 1.30444 Eigenvalues --- 1.30645 1.30773 1.33101 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59813 -0.45174 0.32809 0.32526 0.20735 Y37 Z36 Z37 X38 Z38 1 0.17305 -0.17029 -0.14703 -0.13621 -0.13548 RFO step: Lambda0=9.016989521D-06 Lambda=-1.90131932D-04. Linear search not attempted -- option 19 set. TrRot= -0.000812 0.000432 -0.000434 -0.937291 -0.000092 0.937344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64067 -0.00002 0.00000 -0.00329 -0.00426 -4.64493 Y1 1.50694 0.00004 0.00000 0.01023 0.01051 1.51745 Z1 1.34551 -0.00007 0.00000 0.00244 0.00163 1.34715 X2 -6.41695 0.00004 0.00000 0.00451 0.00344 -6.41351 Y2 3.50214 0.00001 0.00000 0.01826 0.01845 3.52059 Z2 1.28643 0.00002 0.00000 0.01097 0.00992 1.29636 X3 -2.14876 -0.00002 0.00000 -0.00054 -0.00152 -2.15028 Y3 2.70271 0.00003 0.00000 0.00189 0.00225 2.70496 Z3 0.47243 -0.00005 0.00000 -0.00057 -0.00133 0.47111 X4 -2.74740 -0.00012 0.00000 0.00823 0.00714 -2.74026 Y4 5.25766 0.00011 0.00000 0.00551 0.00580 5.26346 Z4 0.10814 0.00007 0.00000 0.00450 0.00352 0.11166 X5 1.22363 0.00002 0.00000 -0.00612 -0.00695 1.21668 Y5 3.27491 -0.00003 0.00000 -0.00180 -0.00151 3.27340 Z5 -2.77145 0.00014 0.00000 -0.00594 -0.00655 -2.77800 X6 2.69617 0.00008 0.00000 -0.01249 -0.01316 2.68301 Y6 2.15127 -0.00007 0.00000 -0.00971 -0.00949 2.14178 Z6 -4.67971 0.00005 0.00000 -0.00699 -0.00743 -4.68715 X7 3.08730 0.00000 0.00000 -0.00206 -0.00303 3.08426 Y7 3.69542 0.00001 0.00000 -0.00789 -0.00734 3.68808 Z7 -0.61266 -0.00002 0.00000 -0.00742 -0.00796 -0.62061 X8 4.74278 -0.00004 0.00000 -0.00502 -0.00586 4.73691 Y8 1.61113 0.00001 0.00000 -0.00896 -0.00835 1.60278 Z8 -0.94798 0.00000 0.00000 -0.01217 -0.01247 -0.96044 X9 1.91135 -0.00003 0.00000 0.00391 0.00279 1.91414 Y9 3.85086 -0.00002 0.00000 -0.01260 -0.01192 3.83894 Z9 2.00150 0.00000 0.00000 -0.00437 -0.00498 1.99652 X10 -0.29197 0.00003 0.00000 0.00110 0.00004 -0.29193 Y10 2.34744 0.00004 0.00000 -0.00776 -0.00717 2.34027 Z10 2.35398 0.00010 0.00000 -0.00387 -0.00450 2.34948 X11 -4.49658 -0.00005 0.00000 0.02524 0.02386 -4.47272 Y11 6.53160 -0.00002 0.00000 0.00497 0.00548 6.53708 Z11 4.14835 -0.00004 0.00000 0.01154 0.01038 4.15872 X12 -6.46796 -0.00001 0.00000 0.01950 0.01827 -6.44969 Y12 7.80163 -0.00002 0.00000 0.02256 0.02265 7.82428 Z12 -0.03357 -0.00004 0.00000 0.01999 0.01863 -0.01495 X13 -5.05013 0.00005 0.00000 0.01463 0.01344 -5.03670 Y13 5.79419 0.00001 0.00000 0.01268 0.01296 5.80715 Z13 1.41978 -0.00001 0.00000 0.01164 0.01049 1.43027 X14 5.05355 -0.00005 0.00000 -0.01074 -0.01142 5.04213 Y14 1.36206 -0.00003 0.00000 -0.00870 -0.00827 1.35379 Z14 -3.59908 0.00001 0.00000 -0.01254 -0.01279 -3.61187 X15 7.15794 0.00004 0.00000 -0.01408 -0.01480 7.14314 Y15 3.08163 0.00001 0.00000 -0.00829 -0.00782 3.07381 Z15 -4.56040 0.00004 0.00000 -0.01796 -0.01823 -4.57864 X16 5.50889 0.00009 0.00000 -0.01015 -0.01065 5.49824 Y16 -1.37380 0.00002 0.00000 -0.00827 -0.00787 -1.38167 Z16 -4.28445 0.00010 0.00000 -0.01146 -0.01149 -4.29594 X17 -5.26583 -0.00002 0.00000 -0.01269 -0.01351 -5.27934 Y17 0.03120 0.00005 0.00000 0.01541 0.01557 0.04677 Z17 0.05614 0.00002 0.00000 0.00080 0.00008 0.05622 X18 -4.41574 -0.00004 0.00000 -0.00141 -0.00244 -4.41818 Y18 0.74851 0.00002 0.00000 0.00523 0.00568 0.75418 Z18 3.25715 0.00004 0.00000 0.00041 -0.00032 3.25683 X19 0.45260 -0.00002 0.00000 -0.00014 -0.00103 0.45157 Y19 5.06141 0.00004 0.00000 0.00124 0.00144 5.06285 Z19 -3.45993 0.00000 0.00000 -0.00551 -0.00630 -3.46623 X20 4.12992 0.00001 0.00000 -0.00045 -0.00150 4.12842 Y20 5.46270 0.00000 0.00000 -0.00868 -0.00809 5.45460 Z20 -0.90954 0.00003 0.00000 -0.00541 -0.00603 -0.91557 X21 3.27067 -0.00004 0.00000 0.00571 0.00455 3.27522 Y21 3.22251 0.00002 0.00000 -0.02130 -0.02044 3.20207 Z21 3.41285 -0.00002 0.00000 -0.00988 -0.01037 3.40248 X22 1.43491 0.00000 0.00000 0.01015 0.00890 1.44381 Y22 5.82756 -0.00005 0.00000 -0.01265 -0.01197 5.81560 Z22 2.36888 0.00001 0.00000 0.00367 0.00288 2.37176 X23 -3.34598 -0.00004 0.00000 0.03201 0.03054 -3.31544 Y23 8.24367 -0.00003 0.00000 0.00049 0.00106 8.24473 Z23 4.19360 -0.00002 0.00000 0.01181 0.01058 4.20418 X24 -3.46728 -0.00005 0.00000 0.02239 0.02103 -3.44625 Y24 5.02622 0.00004 0.00000 -0.00106 -0.00043 5.02579 Z24 5.11178 -0.00003 0.00000 0.00523 0.00423 5.11602 X25 -6.26508 0.00004 0.00000 0.02969 0.02823 -6.23685 Y25 6.88832 -0.00002 0.00000 0.00970 0.01019 6.89851 Z25 5.14918 -0.00003 0.00000 0.01754 0.01625 5.16544 X26 -5.39136 -0.00002 0.00000 0.02736 0.02605 -5.36532 Y26 9.56034 -0.00001 0.00000 0.01797 0.01812 9.57846 Z26 -0.05137 -0.00002 0.00000 0.02163 0.02019 -0.03118 X27 -8.29454 0.00005 0.00000 0.02348 0.02219 -8.27235 Y27 8.15345 -0.00002 0.00000 0.02881 0.02887 8.18232 Z27 0.85724 -0.00004 0.00000 0.02552 0.02403 0.88127 X28 -6.76375 0.00002 0.00000 0.01163 0.01054 -6.75321 Y28 7.15899 0.00004 0.00000 0.02888 0.02881 7.18781 Z28 -1.96956 0.00007 0.00000 0.01923 0.01789 -1.95167 X29 7.26550 0.00000 0.00000 -0.01771 -0.01831 7.24719 Y29 2.96700 0.00000 0.00000 -0.01076 -0.01044 2.95657 Z29 -6.61741 0.00001 0.00000 -0.01801 -0.01827 -6.63568 X30 8.96775 -0.00006 0.00000 -0.01260 -0.01334 8.95441 Y30 2.48690 0.00003 0.00000 -0.00493 -0.00431 2.48259 Z30 -3.76607 -0.00002 0.00000 -0.02050 -0.02063 -3.78669 X31 6.81413 -0.00001 0.00000 -0.01573 -0.01659 6.79754 Y31 5.04792 -0.00004 0.00000 -0.00860 -0.00811 5.03981 Z31 -4.04177 0.00000 0.00000 -0.02005 -0.02049 -4.06226 X32 5.72628 0.00002 0.00000 -0.01435 -0.01474 5.71155 Y32 -1.53592 -0.00001 0.00000 -0.01051 -0.01025 -1.54617 Z32 -6.32945 -0.00002 0.00000 -0.01170 -0.01171 -6.34116 X33 3.89137 -0.00005 0.00000 -0.00768 -0.00815 3.88322 Y33 -2.49675 -0.00004 0.00000 -0.00884 -0.00847 -2.50523 Z33 -3.69309 0.00010 0.00000 -0.00641 -0.00644 -3.69953 X34 7.22603 -0.00006 0.00000 -0.00821 -0.00873 7.21730 Y34 -2.06999 0.00004 0.00000 -0.00545 -0.00489 -2.07488 Z34 -3.38153 0.00000 0.00000 -0.01437 -0.01425 -3.39578 X35 -0.85763 0.00089 0.00000 -0.00500 -0.00565 -0.86328 Y35 -1.03692 -0.00100 0.00000 0.00743 0.00767 -1.02925 Z35 -1.94620 0.00054 0.00000 -0.01193 -0.01234 -1.95854 X36 -0.95717 0.00296 0.00000 0.00582 0.00514 -0.95202 Y36 -3.44454 -0.00056 0.00000 -0.02175 -0.02130 -3.46584 Z36 0.93711 -0.00008 0.00000 0.00839 0.00816 0.94527 X37 1.57236 -0.00352 0.00000 -0.00635 -0.00699 1.56537 Y37 -3.95736 0.00173 0.00000 0.03247 0.03302 -3.92434 Z37 0.54593 0.00039 0.00000 -0.01342 -0.01348 0.53246 X38 -1.09098 -0.00017 0.00000 -0.00857 -0.00936 -1.10034 Y38 1.68263 -0.00027 0.00000 0.00303 0.00325 1.68588 Z38 -2.03082 -0.00010 0.00000 -0.00449 -0.00511 -2.03593 X39 -2.68152 -0.00071 0.00000 -0.01776 -0.01843 -2.69995 Y39 1.27564 0.00091 0.00000 0.01494 0.01494 1.29058 Z39 -3.91195 -0.00067 0.00000 -0.00327 -0.00395 -3.91590 X40 -1.46294 0.00106 0.00000 0.01466 0.01384 -1.44910 Y40 -2.25543 -0.00139 0.00000 -0.05662 -0.05607 -2.31151 Z40 2.53142 -0.00122 0.00000 0.02456 0.02422 2.55565 X41 -3.01146 0.00004 0.00000 0.00774 0.00720 -3.00426 Y41 -5.02358 0.00038 0.00000 -0.00753 -0.00726 -5.03085 Z41 -0.07327 0.00042 0.00000 -0.00298 -0.00320 -0.07647 X42 -2.81358 0.00011 0.00000 0.02099 0.02065 -2.79293 Y42 -6.30342 0.00017 0.00000 -0.02024 -0.02013 -6.32356 Z42 -2.37758 -0.00006 0.00000 0.00325 0.00313 -2.37445 X43 -5.24019 0.00001 0.00000 -0.00253 -0.00314 -5.24333 Y43 -5.24377 -0.00005 0.00000 0.00528 0.00554 -5.23824 Z43 1.32314 -0.00003 0.00000 -0.01701 -0.01734 1.30580 X44 -4.79847 -0.00003 0.00000 0.02900 0.02878 -4.76969 Y44 -7.77307 0.00005 0.00000 -0.03181 -0.03187 -7.80494 Z44 -3.24999 0.00006 0.00000 0.00211 0.00199 -3.24800 X45 -1.12367 -0.00005 0.00000 0.02754 0.02724 -1.09642 Y45 -6.11049 0.00000 0.00000 -0.02936 -0.02925 -6.13975 Z45 -3.51794 -0.00001 0.00000 0.01170 0.01166 -3.50628 X46 -7.22426 0.00001 0.00000 0.00401 0.00353 -7.22073 Y46 -6.72797 0.00022 0.00000 -0.00214 -0.00205 -6.73002 Z46 0.45234 0.00021 0.00000 -0.01972 -0.02005 0.43230 X47 -5.41652 0.00001 0.00000 -0.01410 -0.01485 -5.43137 Y47 -4.25526 0.00011 0.00000 0.02159 0.02196 -4.23329 Z47 3.11017 0.00004 0.00000 -0.02565 -0.02606 3.08411 X48 -7.00876 0.00020 0.00000 0.02191 0.02163 -6.98714 Y48 -7.99357 -0.00001 0.00000 -0.02610 -0.02617 -8.01974 Z48 -1.83716 -0.00013 0.00000 -0.00785 -0.00807 -1.84524 X49 -4.62909 -0.00001 0.00000 0.04188 0.04181 -4.58728 Y49 -8.74236 -0.00010 0.00000 -0.05026 -0.05044 -8.79280 Z49 -5.04593 -0.00009 0.00000 0.01131 0.01128 -5.03464 X50 -8.93988 0.00007 0.00000 -0.00261 -0.00315 -8.94303 Y50 -6.88572 0.00002 0.00000 0.00533 0.00540 -6.88032 Z50 1.55986 0.00000 0.00000 -0.02934 -0.02975 1.53011 X51 -8.55769 -0.00015 0.00000 0.03056 0.03037 -8.52732 Y51 -9.14094 -0.00021 0.00000 -0.04270 -0.04291 -9.18385 Z51 -2.52745 -0.00008 0.00000 -0.00591 -0.00613 -2.53358 X52 2.05183 -0.00056 0.00000 -0.00259 -0.00307 2.04876 Y52 -5.26713 0.00047 0.00000 0.05441 0.05487 -5.21226 Z52 -0.96186 0.00057 0.00000 -0.02461 -0.02455 -0.98641 X53 3.66281 0.00019 0.00000 -0.00817 -0.00893 3.65388 Y53 -3.17398 -0.00037 0.00000 0.01575 0.01653 -3.15744 Z53 2.12487 -0.00025 0.00000 0.00060 0.00060 2.12547 X54 6.08878 -0.00004 0.00000 -0.00536 -0.00604 6.08273 Y54 -4.03396 -0.00004 0.00000 0.02290 0.02376 -4.01020 Z54 1.49287 0.00019 0.00000 0.00527 0.00547 1.49834 X55 3.35938 0.00000 0.00000 -0.01850 -0.01946 3.33992 Y55 -1.74341 0.00008 0.00000 -0.00362 -0.00269 -1.74610 Z55 4.33599 0.00003 0.00000 0.01156 0.01144 4.34744 X56 8.15938 -0.00004 0.00000 -0.01197 -0.01277 8.14661 Y56 -3.43590 -0.00004 0.00000 0.02142 0.02251 -3.41339 Z56 2.97892 -0.00004 0.00000 0.01478 0.01504 2.99396 X57 6.33725 0.00001 0.00000 0.00439 0.00386 6.34112 Y57 -5.18728 -0.00004 0.00000 0.03133 0.03208 -5.15520 Z57 -0.18139 0.00004 0.00000 0.00081 0.00111 -0.18028 X58 5.43067 0.00014 0.00000 -0.02566 -0.02673 5.40394 Y58 -1.14556 -0.00013 0.00000 -0.00669 -0.00554 -1.15110 Z58 5.81838 -0.00007 0.00000 0.02222 0.02217 5.84055 X59 1.50908 0.00015 0.00000 -0.02220 -0.02322 1.48586 Y59 -1.06082 -0.00022 0.00000 -0.01566 -0.01479 -1.07561 Z59 4.87667 -0.00007 0.00000 0.01261 0.01233 4.88901 X60 7.83611 -0.00022 0.00000 -0.02120 -0.02219 7.81392 Y60 -1.97714 0.00006 0.00000 0.00892 0.01015 -1.96698 Z60 5.14146 0.00002 0.00000 0.02177 0.02191 5.16337 X61 10.02151 -0.00017 0.00000 -0.00837 -0.00910 10.01241 Y61 -4.11044 0.00008 0.00000 0.03188 0.03303 -4.07741 Z61 2.45780 0.00006 0.00000 0.01554 0.01596 2.47375 X62 5.17322 0.00006 0.00000 -0.03447 -0.03569 5.13753 Y62 -0.02918 -0.00004 0.00000 -0.01903 -0.01777 -0.04695 Z62 7.51626 -0.00007 0.00000 0.02904 0.02889 7.54516 X63 9.44965 -0.00001 0.00000 -0.02519 -0.02627 9.42338 Y63 -1.50368 0.00003 0.00000 0.01143 0.01283 -1.49085 Z63 6.31086 -0.00001 0.00000 0.02627 0.02646 6.33732 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.056074 0.001800 NO RMS Displacement 0.017150 0.001200 NO Predicted change in Energy=-9.567267D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.510781 -0.578004 0.711206 2 8 0 3.553334 -1.530810 0.637050 3 6 0 1.269945 -1.310295 0.185322 4 8 0 1.725256 -2.609594 -0.081529 5 6 0 -0.449018 -1.686646 -1.582362 6 8 0 -1.271272 -1.109719 -2.568469 7 6 0 -1.422609 -2.079307 -0.475054 8 8 0 -2.406203 -1.063951 -0.603368 9 6 0 -0.815446 -2.181005 0.913767 10 8 0 0.259599 -1.283810 1.170631 11 6 0 2.681606 -3.317526 2.031631 12 6 0 3.820634 -3.745660 -0.194515 13 6 0 2.955379 -2.812255 0.620013 14 6 0 -2.563499 -0.861828 -1.998528 15 6 0 -3.566953 -1.849068 -2.585666 16 6 0 -2.951467 0.572515 -2.275683 17 1 0 2.771040 0.272414 0.083427 18 1 0 2.336572 -0.253143 1.742168 19 1 0 0.057731 -2.561407 -1.996189 20 1 0 -1.871715 -3.054979 -0.698422 21 1 0 -1.576233 -1.968395 1.663356 22 1 0 -0.460268 -3.205737 1.052558 23 1 0 2.167490 -4.279847 1.988817 24 1 0 2.051078 -2.612243 2.575939 25 1 0 3.623498 -3.443471 2.569079 26 1 0 3.347875 -4.726339 -0.270692 27 1 0 4.793852 -3.862912 0.285276 28 1 0 3.957434 -3.330184 -1.193643 29 1 0 -3.614906 -1.724808 -3.669206 30 1 0 -4.558108 -1.664862 -2.166285 31 1 0 -3.278915 -2.879783 -2.373235 32 1 0 -3.059622 0.715171 -3.352536 33 1 0 -2.168109 1.231964 -1.908281 34 1 0 -3.900484 0.811781 -1.794933 35 8 0 0.400431 0.660825 -0.989550 36 6 0 0.292565 1.848927 0.623748 37 6 0 -1.054949 1.964515 0.395595 38 6 0 0.676936 -0.749605 -1.116035 39 8 0 1.508804 -0.391145 -2.080132 40 1 0 0.608002 1.216501 1.441712 41 6 0 1.291873 2.818199 0.155266 42 6 0 1.123545 3.561951 -1.018493 43 6 0 2.449552 3.004750 0.914193 44 6 0 2.086838 4.478202 -1.412173 45 1 0 0.248422 3.409404 -1.639006 46 6 0 3.412605 3.926502 0.520876 47 1 0 2.592969 2.428143 1.822608 48 6 0 3.232593 4.666773 -0.642402 49 1 0 1.947393 5.046427 -2.325490 50 1 0 4.303385 4.063999 1.122600 51 1 0 3.982639 5.386123 -0.952894 52 1 0 -1.371217 2.664820 -0.369576 53 6 0 -2.121512 1.393439 1.191258 54 6 0 -3.443011 1.728123 0.863579 55 6 0 -1.892076 0.595568 2.322052 56 6 0 -4.505457 1.250983 1.613567 57 1 0 -3.631885 2.371093 0.011649 58 6 0 -2.954679 0.119453 3.070772 59 1 0 -0.882629 0.327738 2.604744 60 6 0 -4.263869 0.437478 2.715654 61 1 0 -5.520858 1.514061 1.341831 62 1 0 -2.764026 -0.502480 3.937833 63 1 0 -5.091842 0.059501 3.304196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1513287 0.1321098 0.0994501 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3831.1328221490 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3831.0673883865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.60D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001213 -0.000157 -0.001456 Ang= -0.22 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43548300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3796. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3795 2225. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3796. Iteration 1 A^-1*A deviation from orthogonality is 3.43D-15 for 3805 2213. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14656188 A.U. after 13 cycles NFock= 13 Conv=0.69D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028747 0.000003843 0.000009470 2 8 0.000122843 0.000001461 0.000014239 3 6 -0.000050363 0.000048401 0.000086203 4 8 0.000027102 -0.000124254 -0.000029116 5 6 -0.000005578 0.000063486 -0.000127689 6 8 -0.000144231 0.000116135 -0.000003442 7 6 -0.000023913 -0.000000871 0.000042912 8 8 0.000000443 0.000025319 -0.000018765 9 6 0.000013916 0.000066571 0.000055445 10 8 -0.000091437 0.000014151 -0.000142503 11 6 -0.000007215 -0.000042448 -0.000011534 12 6 0.000044101 -0.000045985 -0.000008311 13 6 -0.000059308 -0.000047061 0.000009308 14 6 0.000054866 0.000043600 0.000052078 15 6 -0.000013442 -0.000004581 -0.000068218 16 6 -0.000065958 -0.000031998 -0.000070765 17 1 0.000042465 0.000055440 0.000052570 18 1 -0.000002282 -0.000002759 -0.000075741 19 1 0.000033732 -0.000051908 0.000009943 20 1 0.000010762 0.000031796 -0.000015397 21 1 -0.000057479 0.000042402 -0.000054475 22 1 0.000009591 -0.000032376 -0.000012611 23 1 -0.000048163 -0.000046484 -0.000024018 24 1 -0.000060500 0.000050782 -0.000033789 25 1 0.000015096 -0.000016859 -0.000027498 26 1 -0.000038505 -0.000077172 -0.000020057 27 1 0.000036947 -0.000032399 -0.000021479 28 1 0.000012904 0.000020715 0.000043052 29 1 0.000008281 0.000002419 0.000015812 30 1 0.000138954 -0.000034601 0.000061122 31 1 -0.000008762 0.000157439 0.000042359 32 1 0.000012126 -0.000009625 -0.000019309 33 1 -0.000014054 0.000002482 -0.000046572 34 1 0.000125556 -0.000034835 0.000059718 35 8 -0.000857404 0.000927960 -0.000434258 36 6 -0.002808422 0.000268606 0.000263454 37 6 0.003319059 -0.001398078 -0.000505165 38 6 0.000193200 0.000339746 0.000069631 39 8 0.000679392 -0.000853924 0.000606524 40 1 -0.000917012 0.001287684 0.001091514 41 6 -0.000028074 -0.000591398 -0.000729260 42 6 -0.000329540 -0.000159052 0.000251891 43 6 -0.000170872 -0.000054993 -0.000012075 44 6 0.000182467 0.000058843 -0.000043677 45 1 -0.000003017 0.000040550 0.000041302 46 6 0.000169950 -0.000341172 -0.000530707 47 1 0.000019000 -0.000302404 -0.000348060 48 6 -0.000298290 0.000220116 0.000521661 49 1 -0.000013138 0.000336130 0.000463677 50 1 -0.000016370 -0.000021191 -0.000035514 51 1 0.000312889 0.000407593 0.000269843 52 1 0.000535569 -0.000417883 -0.000732460 53 6 -0.000005335 0.000283658 0.000312576 54 6 -0.000174268 0.000050443 -0.000172180 55 6 -0.000082492 -0.000136082 -0.000155338 56 6 0.000117328 0.000027250 0.000172629 57 1 -0.000063973 0.000068817 0.000027161 58 6 0.000184243 -0.000001775 0.000049044 59 1 0.000097046 -0.000002367 -0.000063408 60 6 -0.000027547 -0.000005679 -0.000041666 61 1 -0.000056125 -0.000026584 0.000029517 62 1 0.000043203 -0.000064362 -0.000087401 63 1 0.000008787 -0.000050682 -0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003319059 RMS 0.000418089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13030 0.00025 0.00036 0.00042 0.00049 Eigenvalues --- 0.00052 0.00059 0.00076 0.00118 0.00124 Eigenvalues --- 0.00177 0.00186 0.00193 0.00259 0.00295 Eigenvalues --- 0.00334 0.00366 0.00397 0.00515 0.00580 Eigenvalues --- 0.00710 0.00726 0.00838 0.00945 0.01035 Eigenvalues --- 0.01125 0.01305 0.01464 0.01478 0.01679 Eigenvalues --- 0.01717 0.01864 0.01933 0.01997 0.02436 Eigenvalues --- 0.02536 0.02781 0.02974 0.03185 0.03203 Eigenvalues --- 0.03268 0.03403 0.03489 0.03659 0.03881 Eigenvalues --- 0.04238 0.04849 0.05099 0.05119 0.05194 Eigenvalues --- 0.05246 0.05291 0.05318 0.05519 0.05567 Eigenvalues --- 0.05643 0.05908 0.05920 0.06072 0.06222 Eigenvalues --- 0.06336 0.06465 0.06506 0.06782 0.06878 Eigenvalues --- 0.07187 0.07485 0.07557 0.07759 0.07910 Eigenvalues --- 0.08228 0.08494 0.08777 0.09374 0.09609 Eigenvalues --- 0.09753 0.09871 0.10309 0.10334 0.10399 Eigenvalues --- 0.10516 0.10604 0.10672 0.11345 0.11654 Eigenvalues --- 0.11764 0.11789 0.12256 0.12570 0.12932 Eigenvalues --- 0.13215 0.13718 0.14798 0.14881 0.15709 Eigenvalues --- 0.16068 0.17493 0.17958 0.18396 0.18616 Eigenvalues --- 0.18651 0.19357 0.20022 0.20581 0.20649 Eigenvalues --- 0.20699 0.21303 0.21966 0.22079 0.22420 Eigenvalues --- 0.22798 0.23566 0.24651 0.24923 0.25557 Eigenvalues --- 0.26389 0.27250 0.29884 0.30458 0.33049 Eigenvalues --- 0.34299 0.36899 0.37670 0.37873 0.40512 Eigenvalues --- 0.40979 0.43123 0.44603 0.45138 0.45957 Eigenvalues --- 0.48362 0.50929 0.54336 0.56063 0.56848 Eigenvalues --- 0.56875 0.58134 0.60590 0.62342 0.63189 Eigenvalues --- 0.64241 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78550 Eigenvalues --- 0.79126 0.79422 0.79668 0.80690 0.80930 Eigenvalues --- 0.82927 0.83720 0.84390 0.85061 0.85261 Eigenvalues --- 0.85821 0.86230 0.86742 0.87074 0.87979 Eigenvalues --- 0.89491 0.89999 0.91378 0.93195 0.94528 Eigenvalues --- 0.98181 1.01981 1.02447 1.03835 1.10728 Eigenvalues --- 1.10891 1.13469 1.13984 1.25092 1.30444 Eigenvalues --- 1.30645 1.30773 1.33112 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59820 -0.45204 0.32865 0.32448 0.20806 Y37 Z36 Z37 X38 Z38 1 0.17154 -0.17047 -0.14631 -0.13558 -0.13520 RFO step: Lambda0=7.936563886D-06 Lambda=-1.25437667D-04. Linear search not attempted -- option 19 set. TrRot= -0.000057 -0.000439 0.000272 0.000015 -0.000005 0.000015 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64493 -0.00003 0.00000 0.00171 0.00160 -4.64332 Y1 1.51745 0.00000 0.00000 0.00598 0.00540 1.52285 Z1 1.34715 0.00001 0.00000 0.00494 0.00519 1.35234 X2 -6.41351 0.00012 0.00000 0.00310 0.00292 -6.41059 Y2 3.52059 0.00000 0.00000 0.00674 0.00610 3.52669 Z2 1.29636 0.00001 0.00000 0.00590 0.00614 1.30250 X3 -2.15028 -0.00005 0.00000 0.00123 0.00109 -2.14920 Y3 2.70496 0.00005 0.00000 0.00418 0.00367 2.70863 Z3 0.47111 0.00009 0.00000 0.00130 0.00156 0.47267 X4 -2.74026 0.00003 0.00000 0.00234 0.00212 -2.73814 Y4 5.26346 -0.00012 0.00000 0.00343 0.00291 5.26637 Z4 0.11166 -0.00003 0.00000 -0.00050 -0.00024 0.11142 X5 1.21668 -0.00001 0.00000 -0.00294 -0.00308 1.21360 Y5 3.27340 0.00006 0.00000 -0.00012 -0.00052 3.27288 Z5 -2.77800 -0.00013 0.00000 -0.00348 -0.00320 -2.78119 X6 2.68301 -0.00014 0.00000 -0.00490 -0.00499 2.67802 Y6 2.14178 0.00012 0.00000 0.00071 0.00035 2.14213 Z6 -4.68715 0.00000 0.00000 -0.00491 -0.00462 -4.69177 X7 3.08426 -0.00002 0.00000 -0.00052 -0.00068 3.08358 Y7 3.68808 0.00000 0.00000 0.00532 0.00498 3.69306 Z7 -0.62061 0.00004 0.00000 -0.00685 -0.00656 -0.62717 X8 4.73691 0.00000 0.00000 0.00323 0.00313 4.74004 Y8 1.60278 0.00003 0.00000 0.00878 0.00848 1.61126 Z8 -0.96044 -0.00002 0.00000 -0.00830 -0.00800 -0.96844 X9 1.91414 0.00001 0.00000 0.00373 0.00354 1.91768 Y9 3.83894 0.00007 0.00000 0.00440 0.00402 3.84296 Z9 1.99652 0.00006 0.00000 -0.00461 -0.00433 1.99219 X10 -0.29193 -0.00009 0.00000 0.00364 0.00350 -0.28843 Y10 2.34027 0.00001 0.00000 0.00503 0.00458 2.34485 Z10 2.34948 -0.00014 0.00000 -0.00140 -0.00113 2.34835 X11 -4.47272 -0.00001 0.00000 0.00914 0.00886 -4.46387 Y11 6.53708 -0.00004 0.00000 0.00619 0.00561 6.54269 Z11 4.15872 -0.00001 0.00000 0.00160 0.00185 4.16058 X12 -6.44969 0.00004 0.00000 0.00528 0.00498 -6.44471 Y12 7.82428 -0.00005 0.00000 0.00617 0.00554 7.82982 Z12 -0.01495 -0.00001 0.00000 0.00412 0.00436 -0.01059 X13 -5.03670 -0.00006 0.00000 0.00474 0.00449 -5.03220 Y13 5.80715 -0.00005 0.00000 0.00560 0.00500 5.81215 Z13 1.43027 0.00001 0.00000 0.00293 0.00318 1.43345 X14 5.04213 0.00005 0.00000 -0.00084 -0.00092 5.04121 Y14 1.35379 0.00004 0.00000 0.00727 0.00699 1.36078 Z14 -3.61187 0.00005 0.00000 -0.00867 -0.00838 -3.62025 X15 7.14314 -0.00001 0.00000 -0.00656 -0.00669 7.13645 Y15 3.07381 0.00000 0.00000 0.01108 0.01086 3.08467 Z15 -4.57864 -0.00007 0.00000 -0.01470 -0.01439 -4.59303 X16 5.49824 -0.00007 0.00000 0.00364 0.00364 5.50188 Y16 -1.38167 -0.00003 0.00000 0.00741 0.00714 -1.37453 Z16 -4.29594 -0.00007 0.00000 -0.00668 -0.00638 -4.30232 X17 -5.27934 0.00004 0.00000 0.00001 -0.00004 -5.27939 Y17 0.04677 0.00006 0.00000 0.00570 0.00510 0.05187 Z17 0.05622 0.00005 0.00000 0.00636 0.00661 0.06283 X18 -4.41818 0.00000 0.00000 0.00302 0.00292 -4.41526 Y18 0.75418 0.00000 0.00000 0.00667 0.00610 0.76028 Z18 3.25683 -0.00008 0.00000 0.00483 0.00508 3.26191 X19 0.45157 0.00003 0.00000 -0.00627 -0.00647 0.44511 Y19 5.06285 -0.00005 0.00000 -0.00215 -0.00258 5.06027 Z19 -3.46623 0.00001 0.00000 -0.00404 -0.00376 -3.46999 X20 4.12842 0.00001 0.00000 -0.00462 -0.00484 4.12359 Y20 5.45460 0.00003 0.00000 0.00701 0.00669 5.46130 Z20 -0.91557 -0.00002 0.00000 -0.01024 -0.00995 -0.92552 X21 3.27522 -0.00006 0.00000 0.00586 0.00568 3.28090 Y21 3.20207 0.00004 0.00000 0.00265 0.00231 3.20438 Z21 3.40248 -0.00005 0.00000 -0.00762 -0.00733 3.39515 X22 1.44381 0.00001 0.00000 0.00525 0.00500 1.44881 Y22 5.81560 -0.00003 0.00000 0.00421 0.00381 5.81941 Z22 2.37176 -0.00001 0.00000 -0.00242 -0.00214 2.36962 X23 -3.31544 -0.00005 0.00000 0.01107 0.01074 -3.30470 Y23 8.24473 -0.00005 0.00000 0.00480 0.00426 8.24900 Z23 4.20418 -0.00002 0.00000 -0.00106 -0.00081 4.20338 X24 -3.44625 -0.00006 0.00000 0.00854 0.00831 -3.43794 Y24 5.02579 0.00005 0.00000 0.00578 0.00523 5.03102 Z24 5.11602 -0.00003 0.00000 0.00105 0.00131 5.11732 X25 -6.23685 0.00002 0.00000 0.01088 0.01059 -6.22627 Y25 6.89851 -0.00002 0.00000 0.00871 0.00808 6.90659 Z25 5.16544 -0.00003 0.00000 0.00365 0.00389 5.16932 X26 -5.36532 -0.00004 0.00000 0.00784 0.00749 -5.35783 Y26 9.57846 -0.00008 0.00000 0.00442 0.00381 9.58227 Z26 -0.03118 -0.00002 0.00000 0.00168 0.00193 -0.02925 X27 -8.27235 0.00004 0.00000 0.00712 0.00681 -8.26554 Y27 8.18232 -0.00003 0.00000 0.00916 0.00847 8.19079 Z27 0.88127 -0.00002 0.00000 0.00654 0.00677 0.88804 X28 -6.75321 0.00001 0.00000 0.00196 0.00170 -6.75151 Y28 7.18781 0.00002 0.00000 0.00590 0.00525 7.19306 Z28 -1.95167 0.00004 0.00000 0.00490 0.00513 -1.94654 X29 7.24719 0.00001 0.00000 -0.01171 -0.01182 7.23537 Y29 2.95657 0.00000 0.00000 0.01006 0.00984 2.96640 Z29 -6.63568 0.00002 0.00000 -0.01501 -0.01470 -6.65037 X30 8.95441 0.00014 0.00000 -0.00306 -0.00317 8.95124 Y30 2.48259 -0.00003 0.00000 0.01473 0.01456 2.49715 Z30 -3.78669 0.00006 0.00000 -0.01923 -0.01891 -3.80561 X31 6.79754 -0.00001 0.00000 -0.00866 -0.00885 6.78869 Y31 5.03981 0.00016 0.00000 0.01104 0.01081 5.05061 Z31 -4.06226 0.00004 0.00000 -0.01471 -0.01440 -4.07666 X32 5.71155 0.00001 0.00000 0.00438 0.00441 5.71595 Y32 -1.54617 -0.00001 0.00000 0.00579 0.00552 -1.54065 Z32 -6.34116 -0.00002 0.00000 -0.00647 -0.00617 -6.34733 X33 3.88322 -0.00001 0.00000 0.00512 0.00516 3.88838 Y33 -2.50523 0.00000 0.00000 0.00546 0.00514 -2.50008 Z33 -3.69953 -0.00005 0.00000 -0.00607 -0.00578 -3.70531 X34 7.21730 0.00013 0.00000 0.00474 0.00476 7.22206 Y34 -2.07488 -0.00003 0.00000 0.01082 0.01060 -2.06428 Z34 -3.39578 0.00006 0.00000 -0.00562 -0.00531 -3.40109 X35 -0.86328 -0.00086 0.00000 -0.00808 -0.00809 -0.87138 Y35 -1.02925 0.00093 0.00000 -0.00329 -0.00375 -1.03300 Z35 -1.95854 -0.00043 0.00000 0.00954 0.00981 -1.94873 X36 -0.95202 -0.00281 0.00000 -0.00450 -0.00446 -0.95648 Y36 -3.46584 0.00027 0.00000 0.00758 0.00711 -3.45873 Z36 0.94527 0.00026 0.00000 -0.01256 -0.01229 0.93298 X37 1.56537 0.00332 0.00000 0.00651 0.00657 1.57195 Y37 -3.92434 -0.00140 0.00000 -0.01337 -0.01376 -3.93810 Z37 0.53246 -0.00051 0.00000 0.00152 0.00180 0.53426 X38 -1.10034 0.00019 0.00000 -0.00164 -0.00173 -1.10207 Y38 1.68588 0.00034 0.00000 0.00061 0.00014 1.68602 Z38 -2.03593 0.00007 0.00000 0.00199 0.00226 -2.03368 X39 -2.69995 0.00068 0.00000 0.00014 0.00006 -2.69989 Y39 1.29058 -0.00085 0.00000 -0.00800 -0.00852 1.28206 Z39 -3.91590 0.00061 0.00000 0.00559 0.00585 -3.91005 X40 -1.44910 -0.00092 0.00000 -0.01746 -0.01746 -1.46657 Y40 -2.31151 0.00129 0.00000 0.02867 0.02819 -2.28332 Z40 2.55565 0.00109 0.00000 -0.02264 -0.02237 2.53327 X41 -3.00426 -0.00003 0.00000 0.00134 0.00144 -3.00282 Y41 -5.03085 -0.00059 0.00000 -0.01079 -0.01132 -5.04216 Z41 -0.07647 -0.00073 0.00000 -0.00589 -0.00563 -0.08211 X42 -2.79293 -0.00033 0.00000 0.00315 0.00330 -2.78963 Y42 -6.32356 -0.00016 0.00000 -0.01919 -0.01972 -6.34328 Z42 -2.37445 0.00025 0.00000 0.00045 0.00070 -2.37375 X43 -5.24333 -0.00017 0.00000 0.00200 0.00210 -5.24123 Y43 -5.23824 -0.00005 0.00000 -0.00962 -0.01021 -5.24845 Z43 1.30580 -0.00001 0.00000 -0.00533 -0.00509 1.30071 X44 -4.76969 0.00018 0.00000 0.00105 0.00125 -4.76844 Y44 -7.80494 0.00006 0.00000 -0.01510 -0.01568 -7.82062 Z44 -3.24800 -0.00004 0.00000 0.00227 0.00252 -3.24548 X45 -1.09642 0.00000 0.00000 0.00480 0.00495 -1.09147 Y45 -6.13975 0.00004 0.00000 -0.02502 -0.02549 -6.16524 Z45 -3.50628 0.00004 0.00000 0.00209 0.00236 -3.50392 X46 -7.22073 0.00017 0.00000 0.00093 0.00108 -7.21965 Y46 -6.73002 -0.00034 0.00000 -0.00855 -0.00921 -6.73923 Z46 0.43230 -0.00053 0.00000 -0.00245 -0.00222 0.43008 X47 -5.43137 0.00002 0.00000 0.00276 0.00281 -5.42856 Y47 -4.23329 -0.00030 0.00000 -0.00988 -0.01049 -4.24378 Z47 3.08411 -0.00035 0.00000 -0.00677 -0.00653 3.07757 X48 -6.98714 -0.00030 0.00000 -0.00128 -0.00108 -6.98822 Y48 -8.01974 0.00022 0.00000 -0.00656 -0.00721 -8.02695 Z48 -1.84524 0.00052 0.00000 -0.00059 -0.00036 -1.84559 X49 -4.58728 -0.00001 0.00000 0.00041 0.00065 -4.58663 Y49 -8.79280 0.00034 0.00000 -0.01522 -0.01580 -8.80860 Z49 -5.03464 0.00046 0.00000 0.00429 0.00454 -5.03010 X50 -8.94303 -0.00002 0.00000 0.00016 0.00031 -8.94272 Y50 -6.88032 -0.00002 0.00000 -0.00455 -0.00526 -6.88558 Z50 1.53011 -0.00004 0.00000 -0.00319 -0.00297 1.52714 X51 -8.52732 0.00031 0.00000 -0.00463 -0.00439 -8.53171 Y51 -9.18385 0.00041 0.00000 0.00274 0.00204 -9.18181 Z51 -2.53358 0.00027 0.00000 -0.00138 -0.00115 -2.53473 X52 2.04876 0.00054 0.00000 0.01340 0.01351 2.06227 Y52 -5.21226 -0.00042 0.00000 -0.01641 -0.01679 -5.22905 Z52 -0.98641 -0.00073 0.00000 0.00262 0.00290 -0.98350 X53 3.65388 -0.00001 0.00000 -0.00011 -0.00008 3.65380 Y53 -3.15744 0.00028 0.00000 -0.00108 -0.00141 -3.15886 Z53 2.12547 0.00031 0.00000 0.00257 0.00286 2.12833 X54 6.08273 -0.00017 0.00000 0.00270 0.00276 6.08549 Y54 -4.01020 0.00005 0.00000 0.00540 0.00514 -4.00506 Z54 1.49834 -0.00017 0.00000 0.00391 0.00421 1.50255 X55 3.33992 -0.00008 0.00000 -0.00690 -0.00693 3.33299 Y55 -1.74610 -0.00014 0.00000 -0.00527 -0.00561 -1.75171 Z55 4.34744 -0.00016 0.00000 0.00431 0.00460 4.35203 X56 8.14661 0.00012 0.00000 -0.00238 -0.00235 8.14426 Y56 -3.41339 0.00003 0.00000 -0.00128 -0.00147 -3.41487 Z56 2.99396 0.00017 0.00000 0.01304 0.01335 3.00731 X57 6.34112 -0.00006 0.00000 0.00673 0.00683 6.34795 Y57 -5.15520 0.00007 0.00000 0.01309 0.01284 -5.14236 Z57 -0.18028 0.00003 0.00000 -0.00060 -0.00030 -0.18057 X58 5.40394 0.00018 0.00000 -0.01134 -0.01139 5.39255 Y58 -1.15110 0.00000 0.00000 -0.01062 -0.01090 -1.16200 Z58 5.84055 0.00005 0.00000 0.01245 0.01275 5.85330 X59 1.48586 0.00010 0.00000 -0.00800 -0.00805 1.47781 Y59 -1.07561 0.00000 0.00000 -0.00607 -0.00646 -1.08208 Z59 4.88901 -0.00006 0.00000 0.00025 0.00053 4.88953 X60 7.81392 -0.00003 0.00000 -0.01016 -0.01018 7.80373 Y60 -1.96698 -0.00001 0.00000 -0.01137 -0.01157 -1.97856 Z60 5.16337 -0.00004 0.00000 0.01877 0.01908 5.18245 X61 10.01241 -0.00006 0.00000 -0.00155 -0.00150 10.01091 Y61 -4.07741 -0.00003 0.00000 -0.00096 -0.00110 -4.07851 Z61 2.47375 0.00003 0.00000 0.01700 0.01732 2.49108 X62 5.13753 0.00004 0.00000 -0.01645 -0.01654 5.12098 Y62 -0.04695 -0.00006 0.00000 -0.01699 -0.01727 -0.06422 Z62 7.54516 -0.00009 0.00000 0.01571 0.01601 7.56116 X63 9.42338 0.00001 0.00000 -0.01524 -0.01528 9.40810 Y63 -1.49085 -0.00005 0.00000 -0.02045 -0.02060 -1.51145 Z63 6.33732 0.00000 0.00000 0.02865 0.02897 6.36629 Item Value Threshold Converged? Maximum Force 0.003319 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.028971 0.001800 NO RMS Displacement 0.008535 0.001200 NO Predicted change in Energy=-5.958487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.509811 -0.582698 0.713817 2 8 0 3.551053 -1.536730 0.640713 3 6 0 1.268670 -1.313425 0.186556 4 8 0 1.722524 -2.612793 -0.080431 5 6 0 -0.448579 -1.687129 -1.583210 6 8 0 -1.269391 -1.110567 -2.570427 7 6 0 -1.423356 -2.081347 -0.477620 8 8 0 -2.408067 -1.067408 -0.607466 9 6 0 -0.818535 -2.182389 0.912424 10 8 0 0.257154 -1.286159 1.170386 11 6 0 2.675013 -3.321911 2.034114 12 6 0 3.815740 -3.752038 -0.190414 13 6 0 2.951363 -2.817192 0.622939 14 6 0 -2.563195 -0.865032 -2.002861 15 6 0 -3.564035 -1.853480 -2.592612 16 6 0 -2.952601 0.569003 -2.279905 17 1 0 2.771476 0.267350 0.086280 18 1 0 2.335181 -0.257513 1.744488 19 1 0 0.059245 -2.561207 -1.996695 20 1 0 -1.870822 -3.057417 -0.702175 21 1 0 -1.580369 -1.967917 1.660338 22 1 0 -0.464842 -3.207319 1.052999 23 1 0 2.159197 -4.283217 1.990529 24 1 0 2.045242 -2.615614 2.577717 25 1 0 3.616040 -3.449616 2.572607 26 1 0 3.340918 -4.731596 -0.267226 27 1 0 4.788070 -3.871371 0.290596 28 1 0 3.954516 -3.336975 -1.189354 29 1 0 -3.609274 -1.729036 -3.676306 30 1 0 -4.556675 -1.670330 -2.175875 31 1 0 -3.275559 -2.884109 -2.379523 32 1 0 -3.061166 0.711861 -3.356688 33 1 0 -2.169704 1.229097 -1.912556 34 1 0 -3.901854 0.807299 -1.798850 35 8 0 0.404842 0.661681 -0.984854 36 6 0 0.296631 1.845686 0.615645 37 6 0 -1.057858 1.971939 0.395442 38 6 0 0.677308 -0.751160 -1.114638 39 8 0 1.507958 -0.389531 -2.076812 40 1 0 0.619729 1.203530 1.428129 41 6 0 1.292423 2.823126 0.150594 42 6 0 1.123096 3.570360 -1.020030 43 6 0 2.449951 3.008733 0.909634 44 6 0 2.088297 4.483643 -1.413446 45 1 0 0.246666 3.420905 -1.639394 46 6 0 3.414196 3.929020 0.517225 47 1 0 2.592607 2.432751 1.817648 48 6 0 3.235903 4.667693 -0.645575 49 1 0 1.949522 5.051420 -2.326041 50 1 0 4.305704 4.064284 1.118334 51 1 0 3.988692 5.381689 -0.957211 52 1 0 -1.377486 2.673150 -0.369553 53 6 0 -2.120619 1.395925 1.191705 54 6 0 -3.443034 1.727655 0.864308 55 6 0 -1.888347 0.601131 2.324114 56 6 0 -4.503532 1.255157 1.619698 57 1 0 -3.633173 2.366100 0.009309 58 6 0 -2.949260 0.128957 3.077662 59 1 0 -0.878509 0.333437 2.604847 60 6 0 -4.258952 0.447726 2.725719 61 1 0 -5.519211 1.518378 1.349887 62 1 0 -2.756678 -0.489040 3.947086 63 1 0 -5.085053 0.075372 3.320069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1509360 0.1321084 0.0993869 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.8907081592 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.8253577204 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.60D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000304 -0.000004 0.000313 Ang= 0.05 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43479747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3768. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 3792 2225. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3768. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1720 573. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14658409 A.U. after 13 cycles NFock= 13 Conv=0.61D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014542 0.000007327 -0.000025849 2 8 -0.000004016 0.000004250 -0.000002822 3 6 0.000017466 0.000011328 -0.000040222 4 8 -0.000061911 0.000058676 0.000033518 5 6 -0.000051415 -0.000050788 0.000059904 6 8 -0.000042552 0.000010934 0.000005367 7 6 -0.000032800 0.000008978 0.000030406 8 8 0.000107192 -0.000122962 0.000027512 9 6 -0.000009436 -0.000014158 -0.000005181 10 8 0.000010817 -0.000022304 0.000065893 11 6 -0.000032705 0.000009204 -0.000003736 12 6 -0.000028834 0.000018792 -0.000015777 13 6 0.000020681 -0.000004550 -0.000014901 14 6 -0.000010686 0.000000130 0.000053967 15 6 0.000040850 0.000016251 -0.000024529 16 6 -0.000004058 -0.000042818 -0.000004830 17 1 -0.000008880 0.000013012 -0.000007365 18 1 -0.000003570 -0.000002500 0.000031706 19 1 -0.000037491 0.000058674 -0.000013661 20 1 0.000031112 0.000079786 0.000012497 21 1 -0.000017313 0.000014392 -0.000001117 22 1 0.000000396 -0.000005863 -0.000001166 23 1 -0.000029019 -0.000009998 -0.000005544 24 1 -0.000012933 -0.000011007 0.000002355 25 1 0.000002915 -0.000009893 -0.000016310 26 1 -0.000032703 -0.000025614 -0.000015017 27 1 0.000016914 -0.000021876 -0.000025710 28 1 -0.000008913 -0.000006347 -0.000000065 29 1 0.000004993 0.000015064 0.000055769 30 1 0.000046177 -0.000004974 0.000031659 31 1 -0.000007857 0.000048575 0.000017847 32 1 0.000007401 -0.000007886 -0.000016754 33 1 -0.000033538 -0.000022550 0.000019036 34 1 0.000065945 -0.000019070 0.000040116 35 8 0.000432264 -0.000507991 -0.000010541 36 6 0.000922567 -0.000030087 0.000199077 37 6 -0.001368211 0.000917464 0.000318093 38 6 -0.000055612 -0.000158370 0.000065591 39 8 -0.000363433 0.000410025 -0.000309861 40 1 0.000493889 -0.000837071 -0.000663965 41 6 0.000130822 0.000348099 0.000145377 42 6 0.000189104 0.000280366 0.000143599 43 6 0.000071568 0.000030962 0.000009125 44 6 -0.000112624 -0.000019100 -0.000009325 45 1 0.000010676 0.000063793 -0.000034356 46 6 -0.000081375 0.000108446 0.000101476 47 1 -0.000010428 0.000094790 0.000053021 48 6 0.000137379 -0.000004625 -0.000049746 49 1 -0.000020718 -0.000061868 -0.000062384 50 1 -0.000007178 -0.000022217 0.000019553 51 1 -0.000244210 -0.000241615 -0.000114731 52 1 -0.000178008 -0.000008763 0.000178629 53 6 -0.000059363 -0.000163282 -0.000137377 54 6 -0.000076687 -0.000048351 0.000016189 55 6 -0.000073585 -0.000066776 -0.000135422 56 6 0.000049665 0.000070540 0.000153477 57 1 0.000010257 -0.000000417 0.000072262 58 6 0.000014446 0.000033578 0.000056884 59 1 -0.000053113 -0.000070696 -0.000027840 60 6 0.000050667 -0.000081929 -0.000166564 61 1 0.000083419 0.000012466 0.000018793 62 1 0.000047047 -0.000040874 -0.000105335 63 1 0.000144004 0.000023288 0.000029304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368211 RMS 0.000190692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13057 0.00008 0.00037 0.00043 0.00050 Eigenvalues --- 0.00053 0.00059 0.00080 0.00118 0.00124 Eigenvalues --- 0.00177 0.00188 0.00194 0.00259 0.00296 Eigenvalues --- 0.00334 0.00368 0.00401 0.00522 0.00581 Eigenvalues --- 0.00710 0.00726 0.00840 0.00946 0.01047 Eigenvalues --- 0.01126 0.01385 0.01467 0.01480 0.01679 Eigenvalues --- 0.01718 0.01864 0.01935 0.01997 0.02437 Eigenvalues --- 0.02540 0.02782 0.02979 0.03187 0.03203 Eigenvalues --- 0.03270 0.03428 0.03492 0.03660 0.03899 Eigenvalues --- 0.04238 0.04873 0.05100 0.05132 0.05194 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05571 Eigenvalues --- 0.05646 0.05908 0.05923 0.06072 0.06227 Eigenvalues --- 0.06337 0.06469 0.06513 0.06785 0.06878 Eigenvalues --- 0.07187 0.07486 0.07561 0.07761 0.07917 Eigenvalues --- 0.08235 0.08494 0.08778 0.09374 0.09610 Eigenvalues --- 0.09753 0.09872 0.10309 0.10334 0.10400 Eigenvalues --- 0.10517 0.10604 0.10672 0.11345 0.11655 Eigenvalues --- 0.11764 0.11789 0.12258 0.12572 0.12932 Eigenvalues --- 0.13221 0.13720 0.14799 0.14882 0.15711 Eigenvalues --- 0.16084 0.17493 0.17993 0.18400 0.18618 Eigenvalues --- 0.18663 0.19357 0.20023 0.20582 0.20649 Eigenvalues --- 0.20699 0.21303 0.21966 0.22079 0.22419 Eigenvalues --- 0.22798 0.23575 0.24657 0.24923 0.25557 Eigenvalues --- 0.26389 0.27250 0.29885 0.30460 0.33049 Eigenvalues --- 0.34337 0.36899 0.37670 0.37873 0.40513 Eigenvalues --- 0.40979 0.43124 0.44602 0.45138 0.45957 Eigenvalues --- 0.48362 0.50928 0.54336 0.56063 0.56850 Eigenvalues --- 0.56882 0.58134 0.60590 0.62342 0.63189 Eigenvalues --- 0.64244 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78553 Eigenvalues --- 0.79126 0.79424 0.79668 0.80693 0.80931 Eigenvalues --- 0.82935 0.83721 0.84390 0.85061 0.85261 Eigenvalues --- 0.85821 0.86231 0.86741 0.87074 0.87980 Eigenvalues --- 0.89492 0.89998 0.91378 0.93195 0.94528 Eigenvalues --- 0.98182 1.01981 1.02448 1.03836 1.10727 Eigenvalues --- 1.10892 1.13472 1.13983 1.25111 1.30445 Eigenvalues --- 1.30644 1.30773 1.33124 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59792 -0.45231 0.32790 0.32389 0.20821 Z36 Y37 Z37 X38 Z38 1 -0.17150 0.17100 -0.14583 -0.13577 -0.13498 RFO step: Lambda0=1.364724808D-06 Lambda=-5.18674539D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 TrRot= 0.000561 -0.000264 -0.000097 -0.838386 0.000157 0.838230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64332 0.00001 0.00000 -0.00128 -0.00035 -4.64367 Y1 1.52285 0.00001 0.00000 -0.01043 -0.01013 1.51272 Z1 1.35234 -0.00003 0.00000 -0.00847 -0.00791 1.34443 X2 -6.41059 0.00000 0.00000 -0.00873 -0.00748 -6.41807 Y2 3.52669 0.00000 0.00000 -0.01745 -0.01686 3.50983 Z2 1.30250 0.00000 0.00000 -0.01946 -0.01848 1.28402 X3 -2.14920 0.00002 0.00000 -0.00285 -0.00182 -2.15101 Y3 2.70863 0.00001 0.00000 -0.00329 -0.00327 2.70537 Z3 0.47267 -0.00004 0.00000 -0.00332 -0.00288 0.46979 X4 -2.73814 -0.00006 0.00000 -0.00997 -0.00858 -2.74672 Y4 5.26637 0.00006 0.00000 -0.00539 -0.00523 5.26113 Z4 0.11142 0.00003 0.00000 -0.00720 -0.00639 0.10503 X5 1.21360 -0.00005 0.00000 0.00511 0.00590 1.21950 Y5 3.27288 -0.00005 0.00000 0.00373 0.00360 3.27648 Z5 -2.78119 0.00006 0.00000 0.00540 0.00556 -2.77564 X6 2.67802 -0.00004 0.00000 0.01498 0.01539 2.69341 Y6 2.14213 0.00001 0.00000 0.00402 0.00388 2.14601 Z6 -4.69177 0.00001 0.00000 0.01252 0.01239 -4.67937 X7 3.08358 -0.00003 0.00000 -0.00322 -0.00214 3.08144 Y7 3.69306 0.00001 0.00000 0.01347 0.01279 3.70585 Z7 -0.62717 0.00003 0.00000 0.01092 0.01093 -0.61624 X8 4.74004 0.00011 0.00000 0.00649 0.00721 4.74725 Y8 1.61126 -0.00012 0.00000 0.02038 0.01949 1.63075 Z8 -0.96844 0.00003 0.00000 0.01893 0.01852 -0.94992 X9 1.91768 -0.00001 0.00000 -0.01120 -0.00983 1.90785 Y9 3.84296 -0.00001 0.00000 0.01184 0.01104 3.85400 Z9 1.99219 -0.00001 0.00000 0.00738 0.00753 1.99972 X10 -0.28843 0.00001 0.00000 -0.00658 -0.00540 -0.29384 Y10 2.34485 -0.00002 0.00000 0.00392 0.00343 2.34828 Z10 2.34835 0.00007 0.00000 0.00209 0.00229 2.35065 X11 -4.46387 -0.00003 0.00000 -0.03422 -0.03220 -4.49607 Y11 6.54269 0.00001 0.00000 -0.00104 -0.00108 6.54161 Z11 4.16058 0.00000 0.00000 -0.01955 -0.01841 4.14217 X12 -6.44471 -0.00003 0.00000 -0.02104 -0.01926 -6.46397 Y12 7.82982 0.00002 0.00000 -0.02234 -0.02158 7.80824 Z12 -0.01059 -0.00002 0.00000 -0.03255 -0.03106 -0.04165 X13 -5.03220 0.00002 0.00000 -0.01872 -0.01710 -5.04931 Y13 5.81215 0.00000 0.00000 -0.01155 -0.01119 5.80096 Z13 1.43345 -0.00001 0.00000 -0.01977 -0.01866 1.41480 X14 5.04121 -0.00001 0.00000 0.01549 0.01589 5.05711 Y14 1.36078 0.00000 0.00000 0.01852 0.01788 1.37866 Z14 -3.62025 0.00005 0.00000 0.02018 0.01971 -3.60053 X15 7.13645 0.00004 0.00000 0.00816 0.00873 7.14518 Y15 3.08467 0.00002 0.00000 0.02855 0.02769 3.11237 Z15 -4.59303 -0.00002 0.00000 0.02330 0.02282 -4.57021 X16 5.50188 0.00000 0.00000 0.03237 0.03227 5.53415 Y16 -1.37453 -0.00004 0.00000 0.02066 0.02003 -1.35450 Z16 -4.30232 0.00000 0.00000 0.02635 0.02552 -4.27680 X17 -5.27939 -0.00001 0.00000 0.00810 0.00867 -5.27071 Y17 0.05187 0.00001 0.00000 -0.01625 -0.01569 0.03618 Z17 0.06283 -0.00001 0.00000 -0.00642 -0.00596 0.05686 X18 -4.41526 0.00000 0.00000 -0.00423 -0.00321 -4.41847 Y18 0.76028 0.00000 0.00000 -0.00452 -0.00447 0.75582 Z18 3.26191 0.00003 0.00000 -0.00568 -0.00522 3.25669 X19 0.44511 -0.00004 0.00000 0.00276 0.00375 0.44886 Y19 5.06027 0.00006 0.00000 0.00063 0.00070 5.06097 Z19 -3.46999 -0.00001 0.00000 -0.00022 0.00022 -3.46977 X20 4.12359 0.00003 0.00000 -0.00994 -0.00862 4.11497 Y20 5.46130 0.00008 0.00000 0.01734 0.01653 5.47783 Z20 -0.92552 0.00001 0.00000 0.01182 0.01193 -0.91359 X21 3.28090 -0.00002 0.00000 -0.01263 -0.01120 3.26970 Y21 3.20438 0.00001 0.00000 0.01858 0.01741 3.22179 Z21 3.39515 0.00000 0.00000 0.01203 0.01196 3.40711 X22 1.44881 0.00000 0.00000 -0.01984 -0.01811 1.43070 Y22 5.81941 -0.00001 0.00000 0.01041 0.00964 5.82905 Z22 2.36962 0.00000 0.00000 0.00424 0.00467 2.37429 X23 -3.30470 -0.00003 0.00000 -0.04197 -0.03968 -3.34438 Y23 8.24900 -0.00001 0.00000 0.00420 0.00398 8.25297 Z23 4.20338 -0.00001 0.00000 -0.01944 -0.01823 4.18515 X24 -3.43794 -0.00001 0.00000 -0.03185 -0.02996 -3.46791 Y24 5.03102 -0.00001 0.00000 0.00625 0.00593 5.03695 Z24 5.11732 0.00000 0.00000 -0.01060 -0.00975 5.10757 X25 -6.22627 0.00000 0.00000 -0.04026 -0.03808 -6.26434 Y25 6.90659 -0.00001 0.00000 -0.00592 -0.00581 6.90079 Z25 5.16932 -0.00002 0.00000 -0.02833 -0.02697 5.14235 X26 -5.35783 -0.00003 0.00000 -0.02890 -0.02685 -5.38468 Y26 9.58227 -0.00003 0.00000 -0.01750 -0.01691 9.56536 Z26 -0.02925 -0.00002 0.00000 -0.03372 -0.03214 -0.06139 X27 -8.26554 0.00002 0.00000 -0.02672 -0.02479 -8.29033 Y27 8.19079 -0.00002 0.00000 -0.02770 -0.02677 8.16403 Z27 0.88804 -0.00003 0.00000 -0.04187 -0.04015 0.84789 X28 -6.75151 -0.00001 0.00000 -0.00966 -0.00819 -6.75970 Y28 7.19306 -0.00001 0.00000 -0.03042 -0.02939 7.16367 Z28 -1.94654 0.00000 0.00000 -0.03166 -0.03021 -1.97675 X29 7.23537 0.00000 0.00000 0.01398 0.01432 7.24969 Y29 2.96640 0.00002 0.00000 0.02665 0.02602 2.99242 Z29 -6.65037 0.00006 0.00000 0.02370 0.02319 -6.62718 X30 8.95124 0.00005 0.00000 0.00903 0.00959 8.96083 Y30 2.49715 0.00000 0.00000 0.04024 0.03901 2.53616 Z30 -3.80561 0.00003 0.00000 0.02851 0.02776 -3.77784 X31 6.78869 -0.00001 0.00000 -0.00415 -0.00322 6.78547 Y31 5.05061 0.00005 0.00000 0.02676 0.02591 5.07652 Z31 -4.07666 0.00002 0.00000 0.01959 0.01937 -4.05729 X32 5.71595 0.00001 0.00000 0.04530 0.04496 5.76092 Y32 -1.54065 -0.00001 0.00000 0.01927 0.01884 -1.52181 Z32 -6.34733 -0.00002 0.00000 0.02806 0.02719 -6.32014 X33 3.88838 -0.00003 0.00000 0.03506 0.03484 3.92322 Y33 -2.50008 -0.00002 0.00000 0.01338 0.01293 -2.48715 Z33 -3.70531 0.00002 0.00000 0.01906 0.01826 -3.68705 X34 7.22206 0.00007 0.00000 0.02952 0.02941 7.25147 Y34 -2.06428 -0.00002 0.00000 0.03028 0.02928 -2.03501 Z34 -3.40109 0.00004 0.00000 0.03794 0.03684 -3.36425 X35 -0.87138 0.00043 0.00000 0.01041 0.01060 -0.86077 Y35 -1.03300 -0.00051 0.00000 0.00058 0.00068 -1.03232 Z35 -1.94873 -0.00001 0.00000 -0.00533 -0.00546 -1.95419 X36 -0.95648 0.00092 0.00000 0.00652 0.00664 -0.94984 Y36 -3.45873 -0.00003 0.00000 0.00101 0.00079 -3.45794 Z36 0.93298 0.00020 0.00000 0.00387 0.00347 0.93645 X37 1.57195 -0.00137 0.00000 -0.00032 -0.00032 1.57162 Y37 -3.93810 0.00092 0.00000 -0.00358 -0.00415 -3.94224 Z37 0.53426 0.00032 0.00000 -0.00855 -0.00927 0.52499 X38 -1.10207 -0.00006 0.00000 0.00610 0.00672 -1.09535 Y38 1.68602 -0.00016 0.00000 -0.00095 -0.00081 1.68522 Z38 -2.03368 0.00007 0.00000 -0.00075 -0.00054 -2.03422 X39 -2.69989 -0.00036 0.00000 0.00969 0.01004 -2.68985 Y39 1.28206 0.00041 0.00000 -0.00071 -0.00010 1.28196 Z39 -3.91005 -0.00031 0.00000 -0.00531 -0.00498 -3.91503 X40 -1.46657 0.00049 0.00000 0.02078 0.02125 -1.44532 Y40 -2.28332 -0.00084 0.00000 -0.00167 -0.00200 -2.28531 Z40 2.53327 -0.00066 0.00000 0.00742 0.00721 2.54048 X41 -3.00282 0.00013 0.00000 -0.00488 -0.00511 -3.00793 Y41 -5.04216 0.00035 0.00000 0.01230 0.01252 -5.02965 Z41 -0.08211 0.00015 0.00000 0.01131 0.01095 -0.07116 X42 -2.78963 0.00019 0.00000 -0.02362 -0.02430 -2.81393 Y42 -6.34328 0.00028 0.00000 0.02153 0.02198 -6.32130 Z42 -2.37375 0.00014 0.00000 0.00386 0.00332 -2.37043 X43 -5.24123 0.00007 0.00000 0.00518 0.00506 -5.23617 Y43 -5.24845 0.00003 0.00000 0.00932 0.00973 -5.23873 Z43 1.30071 0.00001 0.00000 0.02701 0.02685 1.32757 X44 -4.76844 -0.00011 0.00000 -0.03110 -0.03210 -4.80054 Y44 -7.82062 -0.00002 0.00000 0.02465 0.02552 -7.79510 Z44 -3.24548 -0.00001 0.00000 0.01284 0.01233 -3.23314 X45 -1.09147 0.00001 0.00000 -0.03215 -0.03292 -1.12440 Y45 -6.16524 0.00006 0.00000 0.02541 0.02573 -6.13951 Z45 -3.50392 -0.00003 0.00000 -0.00804 -0.00874 -3.51266 X46 -7.21965 -0.00008 0.00000 -0.00237 -0.00281 -7.22246 Y46 -6.73923 0.00011 0.00000 0.01319 0.01400 -6.72523 Z46 0.43008 0.00010 0.00000 0.03588 0.03576 0.46584 X47 -5.42856 -0.00001 0.00000 0.01908 0.01930 -5.40926 Y47 -4.24378 0.00009 0.00000 0.00402 0.00424 -4.23954 Z47 3.07757 0.00005 0.00000 0.03213 0.03210 3.10968 X48 -6.98822 0.00014 0.00000 -0.02014 -0.02103 -7.00924 Y48 -8.02695 0.00000 0.00000 0.01962 0.02067 -8.00629 Z48 -1.84559 -0.00005 0.00000 0.02916 0.02886 -1.81673 X49 -4.58663 -0.00002 0.00000 -0.04533 -0.04667 -4.63331 Y49 -8.80860 -0.00006 0.00000 0.03003 0.03107 -8.77753 Z49 -5.03010 -0.00006 0.00000 0.00756 0.00693 -5.02317 X50 -8.94272 -0.00001 0.00000 0.00617 0.00582 -8.93690 Y50 -6.88558 -0.00002 0.00000 0.00964 0.01059 -6.87499 Z50 1.52714 0.00002 0.00000 0.04856 0.04860 1.57574 X51 -8.53171 -0.00024 0.00000 -0.02562 -0.02676 -8.55847 Y51 -9.18181 -0.00024 0.00000 0.02048 0.02185 -9.15996 Z51 -2.53473 -0.00011 0.00000 0.03669 0.03643 -2.49830 X52 2.06227 -0.00018 0.00000 -0.01299 -0.01335 2.04892 Y52 -5.22905 -0.00001 0.00000 -0.00690 -0.00736 -5.23641 Z52 -0.98350 0.00018 0.00000 -0.00888 -0.00980 -0.99330 X53 3.65380 -0.00006 0.00000 0.00993 0.01022 3.66402 Y53 -3.15886 -0.00016 0.00000 -0.01508 -0.01616 -3.17502 Z53 2.12833 -0.00014 0.00000 -0.01575 -0.01660 2.11173 X54 6.08549 -0.00008 0.00000 0.00092 0.00100 6.08649 Y54 -4.00506 -0.00005 0.00000 -0.04066 -0.04205 -4.04711 Z54 1.50255 0.00002 0.00000 -0.01451 -0.01571 1.48684 X55 3.33299 -0.00007 0.00000 0.02604 0.02678 3.35977 Y55 -1.75171 -0.00007 0.00000 -0.00105 -0.00234 -1.75405 Z55 4.35203 -0.00014 0.00000 -0.02244 -0.02309 4.32894 X56 8.14426 0.00005 0.00000 0.00785 0.00819 8.15245 Y56 -3.41487 0.00007 0.00000 -0.05359 -0.05548 -3.47035 Z56 3.00731 0.00015 0.00000 -0.01896 -0.02031 2.98700 X57 6.34795 0.00001 0.00000 -0.01093 -0.01120 6.33675 Y57 -5.14236 0.00000 0.00000 -0.05050 -0.05174 -5.19409 Z57 -0.18057 0.00007 0.00000 -0.00976 -0.01112 -0.19170 X58 5.39255 0.00001 0.00000 0.03270 0.03369 5.42624 Y58 -1.16200 0.00003 0.00000 -0.01392 -0.01571 -1.17771 Z58 5.85330 0.00006 0.00000 -0.02717 -0.02797 5.82532 X59 1.47781 -0.00005 0.00000 0.03294 0.03384 1.51165 Y59 -1.08208 -0.00007 0.00000 0.01914 0.01807 -1.06400 Z59 4.88953 -0.00003 0.00000 -0.02427 -0.02465 4.86489 X60 7.80373 0.00005 0.00000 0.02390 0.02469 7.82842 Y60 -1.97856 -0.00008 0.00000 -0.04080 -0.04289 -2.02145 Z60 5.18245 -0.00017 0.00000 -0.02522 -0.02637 5.15608 X61 10.01091 0.00008 0.00000 0.00092 0.00109 10.01201 Y61 -4.07851 0.00001 0.00000 -0.07370 -0.07582 -4.15433 Z61 2.49108 0.00002 0.00000 -0.01767 -0.01930 2.47178 X62 5.12098 0.00005 0.00000 0.04505 0.04639 5.16737 Y62 -0.06422 -0.00004 0.00000 -0.00289 -0.00484 -0.06906 Z62 7.56116 -0.00011 0.00000 -0.03240 -0.03305 7.52812 X63 9.40810 0.00014 0.00000 0.02941 0.03039 9.43849 Y63 -1.51145 0.00002 0.00000 -0.05113 -0.05361 -1.56506 Z63 6.36629 0.00003 0.00000 -0.02884 -0.03011 6.33618 Item Value Threshold Converged? Maximum Force 0.001368 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.075822 0.001800 NO RMS Displacement 0.021802 0.001200 NO Predicted change in Energy=-2.748814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.511780 -0.564675 0.713980 2 8 0 3.559587 -1.511474 0.641602 3 6 0 1.274256 -1.306367 0.193529 4 8 0 1.735867 -2.604348 -0.067094 5 6 0 -0.445183 -1.700902 -1.569967 6 8 0 -1.272729 -1.134018 -2.557336 7 6 0 -1.414134 -2.096002 -0.459455 8 8 0 -2.406717 -1.090382 -0.591981 9 6 0 -0.805255 -2.185025 0.929603 10 8 0 0.264727 -1.279803 1.179596 11 6 0 2.703055 -3.297763 2.045691 12 6 0 3.837663 -3.727475 -0.182187 13 6 0 2.969474 -2.796404 0.631482 14 6 0 -2.566939 -0.896819 -1.988031 15 6 0 -3.560135 -1.896998 -2.570389 16 6 0 -2.969512 0.531971 -2.271138 17 1 0 2.765698 0.284686 0.082344 18 1 0 2.337725 -0.236594 1.743879 19 1 0 0.066563 -2.574046 -1.980683 20 1 0 -1.854756 -3.076527 -0.677565 21 1 0 -1.566855 -1.971828 1.678235 22 1 0 -0.443942 -3.206615 1.075167 23 1 0 2.194610 -4.263240 2.007988 24 1 0 2.070053 -2.594253 2.589179 25 1 0 3.647279 -3.415994 2.580774 26 1 0 3.370324 -4.711029 -0.253648 27 1 0 4.812966 -3.837350 0.295101 28 1 0 3.968973 -3.314687 -1.183082 29 1 0 -3.608634 -1.778845 -3.654645 30 1 0 -4.553275 -1.720663 -2.152660 31 1 0 -3.262121 -2.923623 -2.352550 32 1 0 -3.085117 0.667678 -3.348005 33 1 0 -2.190552 1.200673 -1.911410 34 1 0 -3.917661 0.765096 -1.785961 35 8 0 0.397886 0.655932 -0.991782 36 6 0 0.287566 1.849341 0.606113 37 6 0 -1.063826 1.973167 0.378409 38 6 0 0.676917 -0.755929 -1.110118 39 8 0 1.504863 -0.397964 -2.076779 40 1 0 0.604755 1.213800 1.424510 41 6 0 1.287041 2.821422 0.138905 42 6 0 1.126154 3.557198 -1.040455 43 6 0 2.438212 3.015916 0.905344 44 6 0 2.092675 4.469501 -1.434624 45 1 0 0.255148 3.399934 -1.665408 46 6 0 3.403838 3.934845 0.512059 47 1 0 2.574760 2.447942 1.819714 48 6 0 3.233336 4.663471 -0.658968 49 1 0 1.960220 5.029243 -2.353602 50 1 0 4.289978 4.077655 1.119251 51 1 0 3.986873 5.377467 -0.970877 52 1 0 -1.378944 2.671035 -0.391012 53 6 0 -2.131018 1.404542 1.174429 54 6 0 -3.451090 1.744013 0.846095 55 6 0 -1.904223 0.609516 2.307769 56 6 0 -4.514681 1.279508 1.602117 57 1 0 -3.637334 2.382184 -0.010038 58 6 0 -2.968081 0.145314 3.061803 59 1 0 -0.896103 0.335784 2.588825 60 6 0 -4.275573 0.472360 2.709418 61 1 0 -5.528605 1.548792 1.331726 62 1 0 -2.779653 -0.472952 3.931940 63 1 0 -5.104144 0.106401 3.304212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1514150 0.1318951 0.0991878 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.5067738175 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.4414338448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.60D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003181 0.000159 -0.001498 Ang= 0.40 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43434075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3765. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3789 398. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3765. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3801 2213. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14662330 A.U. after 12 cycles NFock= 12 Conv=0.64D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001781 0.000000501 -0.000023957 2 8 0.000035749 0.000002427 -0.000010221 3 6 -0.000010918 0.000014578 -0.000002062 4 8 -0.000028684 0.000000108 0.000005918 5 6 -0.000093643 -0.000011025 -0.000021907 6 8 -0.000234299 0.000102656 -0.000027154 7 6 -0.000065349 0.000008515 0.000073007 8 8 0.000160633 -0.000185462 0.000057277 9 6 0.000000647 0.000011632 0.000022693 10 8 -0.000029780 -0.000030210 0.000015807 11 6 -0.000032466 0.000005052 0.000005068 12 6 -0.000024550 0.000025863 -0.000013607 13 6 0.000003383 -0.000025872 -0.000006073 14 6 0.000017510 0.000020272 0.000112464 15 6 0.000034478 -0.000005717 -0.000118368 16 6 -0.000040593 -0.000108952 -0.000065601 17 1 -0.000000876 0.000045546 0.000004791 18 1 -0.000003041 -0.000008335 -0.000000443 19 1 -0.000027763 0.000045895 -0.000021354 20 1 0.000060319 0.000131990 0.000007005 21 1 -0.000044387 0.000008874 -0.000020759 22 1 0.000004202 -0.000025224 -0.000002050 23 1 -0.000029650 -0.000015939 -0.000004044 24 1 -0.000015872 -0.000012474 0.000010036 25 1 0.000013989 -0.000013144 -0.000020473 26 1 -0.000030738 -0.000029192 -0.000010419 27 1 0.000033748 -0.000017278 -0.000027649 28 1 -0.000004342 0.000006169 -0.000003554 29 1 0.000000610 -0.000003886 0.000060175 30 1 0.000216449 -0.000066557 0.000094840 31 1 -0.000031986 0.000223754 0.000059808 32 1 0.000000661 -0.000050235 -0.000083652 33 1 -0.000117308 -0.000073048 0.000022827 34 1 0.000214632 -0.000080414 0.000084739 35 8 0.000015446 -0.000051506 -0.000121797 36 6 -0.000217214 -0.000043880 0.000199214 37 6 0.000026262 0.000262569 0.000014088 38 6 0.000007900 -0.000013188 0.000008112 39 8 -0.000030269 0.000043097 -0.000001930 40 1 0.000070627 -0.000220246 -0.000111115 41 6 0.000126283 -0.000011079 -0.000219948 42 6 -0.000082520 0.000081682 0.000182688 43 6 -0.000163530 -0.000063471 -0.000002045 44 6 0.000146655 0.000078282 -0.000034448 45 1 0.000052463 0.000076408 -0.000036740 46 6 0.000099021 -0.000018141 -0.000145959 47 1 -0.000023601 -0.000062778 -0.000131197 48 6 -0.000077426 0.000099887 0.000241556 49 1 0.000013379 0.000121660 0.000179347 50 1 -0.000041215 -0.000012758 0.000022405 51 1 0.000023409 0.000034823 0.000072780 52 1 0.000016707 -0.000110883 -0.000104483 53 6 -0.000075683 0.000009444 0.000008623 54 6 -0.000149188 -0.000047372 -0.000088312 55 6 -0.000141057 -0.000119610 -0.000193946 56 6 0.000117515 0.000084293 0.000197021 57 1 -0.000018759 0.000015863 0.000048568 58 6 0.000068894 0.000072169 0.000095310 59 1 -0.000083541 -0.000031349 -0.000033227 60 6 0.000080304 -0.000056660 -0.000163070 61 1 0.000091923 -0.000000477 0.000012748 62 1 0.000044288 -0.000039668 -0.000093777 63 1 0.000173947 0.000032022 0.000046426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262569 RMS 0.000085237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13069 0.00008 0.00035 0.00042 0.00049 Eigenvalues --- 0.00052 0.00065 0.00087 0.00117 0.00123 Eigenvalues --- 0.00177 0.00187 0.00194 0.00259 0.00296 Eigenvalues --- 0.00334 0.00368 0.00400 0.00519 0.00580 Eigenvalues --- 0.00709 0.00726 0.00840 0.00946 0.01046 Eigenvalues --- 0.01126 0.01385 0.01467 0.01480 0.01679 Eigenvalues --- 0.01718 0.01864 0.01935 0.01998 0.02438 Eigenvalues --- 0.02541 0.02782 0.02980 0.03187 0.03203 Eigenvalues --- 0.03270 0.03432 0.03493 0.03661 0.03902 Eigenvalues --- 0.04238 0.04876 0.05100 0.05136 0.05194 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05572 Eigenvalues --- 0.05646 0.05908 0.05924 0.06072 0.06227 Eigenvalues --- 0.06338 0.06471 0.06515 0.06786 0.06878 Eigenvalues --- 0.07187 0.07485 0.07561 0.07762 0.07919 Eigenvalues --- 0.08235 0.08495 0.08779 0.09375 0.09609 Eigenvalues --- 0.09752 0.09873 0.10309 0.10335 0.10400 Eigenvalues --- 0.10517 0.10605 0.10672 0.11346 0.11655 Eigenvalues --- 0.11764 0.11790 0.12259 0.12571 0.12932 Eigenvalues --- 0.13222 0.13721 0.14798 0.14882 0.15711 Eigenvalues --- 0.16091 0.17493 0.18009 0.18403 0.18619 Eigenvalues --- 0.18666 0.19357 0.20023 0.20582 0.20649 Eigenvalues --- 0.20699 0.21303 0.21965 0.22079 0.22420 Eigenvalues --- 0.22799 0.23578 0.24659 0.24924 0.25557 Eigenvalues --- 0.26389 0.27250 0.29885 0.30460 0.33049 Eigenvalues --- 0.34345 0.36900 0.37670 0.37874 0.40511 Eigenvalues --- 0.40976 0.43125 0.44605 0.45139 0.45958 Eigenvalues --- 0.48363 0.50928 0.54336 0.56064 0.56850 Eigenvalues --- 0.56884 0.58134 0.60590 0.62342 0.63189 Eigenvalues --- 0.64245 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78552 Eigenvalues --- 0.79126 0.79424 0.79667 0.80693 0.80931 Eigenvalues --- 0.82938 0.83721 0.84390 0.85061 0.85261 Eigenvalues --- 0.85823 0.86233 0.86738 0.87075 0.87980 Eigenvalues --- 0.89492 0.90000 0.91378 0.93195 0.94528 Eigenvalues --- 0.98183 1.01981 1.02450 1.03836 1.10727 Eigenvalues --- 1.10890 1.13475 1.13983 1.25121 1.30446 Eigenvalues --- 1.30645 1.30774 1.33131 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59794 -0.45250 0.32801 0.32343 0.20874 Z36 Y37 Z37 X38 Z38 1 -0.17161 0.17015 -0.14486 -0.13552 -0.13482 RFO step: Lambda0=1.960548002D-09 Lambda=-5.23251020D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 TrRot= 0.000739 -0.000156 -0.000141 -0.392498 0.000124 0.392422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64367 0.00000 0.00000 -0.00497 -0.00397 -4.64764 Y1 1.51272 0.00000 0.00000 -0.01247 -0.01234 1.50039 Z1 1.34443 -0.00002 0.00000 -0.01654 -0.01608 1.32835 X2 -6.41807 0.00004 0.00000 -0.01155 -0.01040 -6.42847 Y2 3.50983 0.00000 0.00000 -0.01881 -0.01854 3.49129 Z2 1.28402 -0.00001 0.00000 -0.02852 -0.02776 1.25626 X3 -2.15101 -0.00001 0.00000 -0.00455 -0.00355 -2.15456 Y3 2.70537 0.00001 0.00000 -0.00470 -0.00472 2.70065 Z3 0.46979 0.00000 0.00000 -0.00438 -0.00414 0.46565 X4 -2.74672 -0.00003 0.00000 -0.01024 -0.00909 -2.75581 Y4 5.26113 0.00000 0.00000 -0.00617 -0.00612 5.25501 Z4 0.10503 0.00001 0.00000 -0.00586 -0.00544 0.09959 X5 1.21950 -0.00009 0.00000 0.00772 0.00839 1.22789 Y5 3.27648 -0.00001 0.00000 0.00559 0.00547 3.28195 Z5 -2.77564 -0.00002 0.00000 0.01018 0.01006 -2.76558 X6 2.69341 -0.00023 0.00000 0.01877 0.01914 2.71254 Y6 2.14601 0.00010 0.00000 0.01342 0.01328 2.15928 Z6 -4.67937 -0.00003 0.00000 0.01437 0.01402 -4.66535 X7 3.08144 -0.00007 0.00000 -0.00183 -0.00088 3.08056 Y7 3.70585 0.00001 0.00000 0.00659 0.00623 3.71208 Z7 -0.61624 0.00007 0.00000 0.01815 0.01783 -0.59841 X8 4.74725 0.00016 0.00000 0.00169 0.00245 4.74970 Y8 1.63075 -0.00019 0.00000 0.00782 0.00735 1.63810 Z8 -0.94992 0.00006 0.00000 0.02383 0.02322 -0.92670 X9 1.90785 0.00000 0.00000 -0.01406 -0.01280 1.89505 Y9 3.85400 0.00001 0.00000 0.00578 0.00539 3.85939 Z9 1.99972 0.00002 0.00000 0.01249 0.01232 2.01204 X10 -0.29384 -0.00003 0.00000 -0.01152 -0.01034 -0.30418 Y10 2.34828 -0.00003 0.00000 -0.00014 -0.00038 2.34790 Z10 2.35065 0.00002 0.00000 0.00373 0.00374 2.35439 X11 -4.49607 -0.00003 0.00000 -0.04045 -0.03875 -4.53482 Y11 6.54161 0.00001 0.00000 -0.01097 -0.01098 6.53063 Z11 4.14217 0.00001 0.00000 -0.01765 -0.01697 4.12520 X12 -6.46397 -0.00002 0.00000 -0.01879 -0.01747 -6.48144 Y12 7.80824 0.00003 0.00000 -0.01969 -0.01935 7.78889 Z12 -0.04165 -0.00001 0.00000 -0.03098 -0.03001 -0.07167 X13 -5.04931 0.00000 0.00000 -0.02059 -0.01926 -5.06856 Y13 5.80096 -0.00003 0.00000 -0.01398 -0.01382 5.78714 Z13 1.41480 -0.00001 0.00000 -0.02085 -0.02013 1.39466 X14 5.05711 0.00002 0.00000 0.01429 0.01473 5.07183 Y14 1.37866 0.00002 0.00000 0.01178 0.01141 1.39007 Z14 -3.60053 0.00011 0.00000 0.02490 0.02424 -3.57629 X15 7.14518 0.00003 0.00000 0.01914 0.01959 7.16478 Y15 3.11237 -0.00001 0.00000 0.01407 0.01359 3.12595 Z15 -4.57021 -0.00012 0.00000 0.03856 0.03775 -4.53246 X16 5.53415 -0.00004 0.00000 0.01744 0.01759 5.55174 Y16 -1.35450 -0.00011 0.00000 0.01260 0.01222 -1.34228 Z16 -4.27680 -0.00007 0.00000 0.02143 0.02058 -4.25622 X17 -5.27071 0.00000 0.00000 0.00703 0.00777 -5.26294 Y17 0.03618 0.00005 0.00000 -0.01586 -0.01562 0.02056 Z17 0.05686 0.00000 0.00000 -0.01825 -0.01778 0.03908 X18 -4.41847 0.00000 0.00000 -0.01251 -0.01134 -4.42981 Y18 0.75582 -0.00001 0.00000 -0.00991 -0.00989 0.74593 Z18 3.25669 0.00000 0.00000 -0.01462 -0.01422 3.24247 X19 0.44886 -0.00003 0.00000 0.00561 0.00633 0.45519 Y19 5.06097 0.00005 0.00000 0.00464 0.00462 5.06559 Z19 -3.46977 -0.00002 0.00000 0.00975 0.00980 -3.45997 X20 4.11497 0.00006 0.00000 -0.00217 -0.00112 4.11385 Y20 5.47783 0.00013 0.00000 0.00797 0.00754 5.48537 Z20 -0.91359 0.00001 0.00000 0.02321 0.02286 -0.89073 X21 3.26970 -0.00004 0.00000 -0.01891 -0.01754 3.25216 Y21 3.22179 0.00001 0.00000 0.01222 0.01166 3.23345 Z21 3.40711 -0.00002 0.00000 0.01997 0.01961 3.42672 X22 1.43070 0.00000 0.00000 -0.02171 -0.02026 1.41044 Y22 5.82905 -0.00003 0.00000 0.00492 0.00454 5.83359 Z22 2.37429 0.00000 0.00000 0.00743 0.00741 2.38170 X23 -3.34438 -0.00003 0.00000 -0.04660 -0.04476 -3.38913 Y23 8.25297 -0.00002 0.00000 -0.00693 -0.00703 8.24594 Z23 4.18515 0.00000 0.00000 -0.01085 -0.01021 4.17494 X24 -3.46791 -0.00002 0.00000 -0.04163 -0.03992 -3.50783 Y24 5.03695 -0.00001 0.00000 -0.00726 -0.00740 5.02956 Z24 5.10757 0.00001 0.00000 -0.01025 -0.00975 5.09782 X25 -6.26434 0.00001 0.00000 -0.04806 -0.04622 -6.31056 Y25 6.90079 -0.00001 0.00000 -0.01664 -0.01656 6.88423 Z25 5.14235 -0.00002 0.00000 -0.02926 -0.02835 5.11401 X26 -5.38468 -0.00003 0.00000 -0.02558 -0.02413 -5.40881 Y26 9.56536 -0.00003 0.00000 -0.01540 -0.01514 9.55022 Z26 -0.06139 -0.00001 0.00000 -0.02471 -0.02377 -0.08517 X27 -8.29033 0.00003 0.00000 -0.02594 -0.02449 -8.31482 Y27 8.16403 -0.00002 0.00000 -0.02645 -0.02602 8.13801 Z27 0.84789 -0.00003 0.00000 -0.04322 -0.04202 0.80587 X28 -6.75970 0.00000 0.00000 -0.00375 -0.00270 -6.76240 Y28 7.16367 0.00001 0.00000 -0.02172 -0.02127 7.14240 Z28 -1.97675 0.00000 0.00000 -0.03263 -0.03166 -2.00840 X29 7.24969 0.00000 0.00000 0.02949 0.02970 7.27939 Y29 2.99242 0.00000 0.00000 0.01801 0.01762 3.01004 Z29 -6.62718 0.00006 0.00000 0.03899 0.03816 -6.58902 X30 8.96083 0.00022 0.00000 0.01550 0.01601 8.97683 Y30 2.53616 -0.00007 0.00000 0.01228 0.01163 2.54779 Z30 -3.77784 0.00009 0.00000 0.04681 0.04576 -3.73208 X31 6.78547 -0.00003 0.00000 0.01648 0.01715 6.80262 Y31 5.07652 0.00022 0.00000 0.01350 0.01302 5.08954 Z31 -4.05729 0.00006 0.00000 0.04058 0.03991 -4.01738 X32 5.76092 0.00000 0.00000 0.02301 0.02291 5.78383 Y32 -1.52181 -0.00005 0.00000 0.01651 0.01621 -1.50560 Z32 -6.32014 -0.00008 0.00000 0.02144 0.02057 -6.29958 X33 3.92322 -0.00012 0.00000 0.01585 0.01598 3.93920 Y33 -2.48715 -0.00007 0.00000 0.01093 0.01065 -2.47650 Z33 -3.68705 0.00002 0.00000 0.01466 0.01395 -3.67310 X34 7.25147 0.00021 0.00000 0.01557 0.01578 7.26725 Y34 -2.03501 -0.00008 0.00000 0.01104 0.01050 -2.02451 Z34 -3.36425 0.00008 0.00000 0.02505 0.02398 -3.34027 X35 -0.86077 0.00002 0.00000 0.01262 0.01306 -0.84772 Y35 -1.03232 -0.00005 0.00000 -0.00138 -0.00138 -1.03370 Z35 -1.95419 -0.00012 0.00000 0.00034 0.00024 -1.95394 X36 -0.94984 -0.00022 0.00000 0.00527 0.00586 -0.94398 Y36 -3.45794 -0.00004 0.00000 0.00228 0.00215 -3.45579 Z36 0.93645 0.00020 0.00000 0.00487 0.00467 0.94112 X37 1.57162 0.00003 0.00000 0.00141 0.00191 1.57353 Y37 -3.94224 0.00026 0.00000 -0.00937 -0.00967 -3.95192 Z37 0.52499 0.00001 0.00000 -0.00429 -0.00480 0.52019 X38 -1.09535 0.00001 0.00000 0.00850 0.00913 -1.08622 Y38 1.68522 -0.00001 0.00000 -0.00099 -0.00096 1.68425 Z38 -2.03422 0.00001 0.00000 -0.00047 -0.00041 -2.03462 X39 -2.68985 -0.00003 0.00000 0.01694 0.01733 -2.67252 Y39 1.28196 0.00004 0.00000 -0.00352 -0.00329 1.27867 Z39 -3.91503 0.00000 0.00000 -0.00638 -0.00615 -3.92118 X40 -1.44532 0.00007 0.00000 0.01602 0.01688 -1.42844 Y40 -2.28531 -0.00022 0.00000 0.00647 0.00630 -2.27901 Z40 2.54048 -0.00011 0.00000 0.00544 0.00536 2.54584 X41 -3.00793 0.00013 0.00000 -0.00467 -0.00431 -3.01224 Y41 -5.02965 -0.00001 0.00000 0.00995 0.01002 -5.01963 Z41 -0.07116 -0.00022 0.00000 0.01335 0.01332 -0.05784 X42 -2.81393 -0.00008 0.00000 -0.02223 -0.02223 -2.83616 Y42 -6.32130 0.00008 0.00000 0.01839 0.01856 -6.30273 Z42 -2.37043 0.00018 0.00000 0.00709 0.00697 -2.36346 X43 -5.23617 -0.00016 0.00000 0.00376 0.00426 -5.23190 Y43 -5.23873 -0.00006 0.00000 0.01054 0.01071 -5.22801 Z43 1.32757 0.00000 0.00000 0.02707 0.02728 1.35485 X44 -4.80054 0.00015 0.00000 -0.03170 -0.03191 -4.83245 Y44 -7.79510 0.00008 0.00000 0.02814 0.02850 -7.76660 Z44 -3.23314 -0.00003 0.00000 0.01363 0.01368 -3.21947 X45 -1.12440 0.00005 0.00000 -0.02883 -0.02896 -1.15336 Y45 -6.13951 0.00008 0.00000 0.01894 0.01903 -6.12048 Z45 -3.51266 -0.00004 0.00000 -0.00264 -0.00294 -3.51560 X46 -7.22246 0.00010 0.00000 -0.00551 -0.00522 -7.22769 Y46 -6.72523 -0.00002 0.00000 0.01990 0.02027 -6.70496 Z46 0.46584 -0.00015 0.00000 0.03376 0.03413 0.49997 X47 -5.40926 -0.00002 0.00000 0.01744 0.01822 -5.39104 Y47 -4.23954 -0.00006 0.00000 0.00419 0.00429 -4.23525 Z47 3.10968 -0.00013 0.00000 0.03202 0.03230 3.14198 X48 -7.00924 -0.00008 0.00000 -0.02340 -0.02346 -7.03271 Y48 -8.00629 0.00010 0.00000 0.02918 0.02964 -7.97665 Z48 -1.81673 0.00024 0.00000 0.02685 0.02714 -1.78959 X49 -4.63331 0.00001 0.00000 -0.04586 -0.04636 -4.67967 Y49 -8.77753 0.00012 0.00000 0.03549 0.03592 -8.74161 Z49 -5.02317 0.00018 0.00000 0.00828 0.00826 -5.01491 X50 -8.93690 -0.00004 0.00000 0.00100 0.00141 -8.93549 Y50 -6.87499 -0.00001 0.00000 0.02059 0.02104 -6.85395 Z50 1.57574 0.00002 0.00000 0.04405 0.04461 1.62035 X51 -8.55847 0.00002 0.00000 -0.03106 -0.03129 -8.58976 Y51 -9.15996 0.00003 0.00000 0.03735 0.03796 -9.12200 Z51 -2.49830 0.00007 0.00000 0.03173 0.03215 -2.46616 X52 2.04892 0.00002 0.00000 -0.01092 -0.01070 2.03822 Y52 -5.23641 -0.00011 0.00000 -0.01434 -0.01460 -5.25101 Z52 -0.99330 -0.00010 0.00000 -0.00393 -0.00455 -0.99785 X53 3.66402 -0.00008 0.00000 0.01135 0.01209 3.67611 Y53 -3.17502 0.00001 0.00000 -0.01440 -0.01493 -3.18995 Z53 2.11173 0.00001 0.00000 -0.01501 -0.01573 2.09600 X54 6.08649 -0.00015 0.00000 0.00383 0.00442 6.09092 Y54 -4.04711 -0.00005 0.00000 -0.03260 -0.03329 -4.08039 Z54 1.48684 -0.00009 0.00000 -0.01940 -0.02043 1.46641 X55 3.35977 -0.00014 0.00000 0.02833 0.02943 3.38920 Y55 -1.75405 -0.00012 0.00000 0.00133 0.00071 -1.75334 Z55 4.32894 -0.00019 0.00000 -0.02302 -0.02363 4.30531 X56 8.15245 0.00012 0.00000 0.01398 0.01479 8.16724 Y56 -3.47035 0.00008 0.00000 -0.03483 -0.03574 -3.50609 Z56 2.98700 0.00020 0.00000 -0.03184 -0.03308 2.95392 X57 6.33675 -0.00002 0.00000 -0.00987 -0.00955 6.32720 Y57 -5.19409 0.00002 0.00000 -0.04434 -0.04496 -5.23905 Z57 -0.19170 0.00005 0.00000 -0.01341 -0.01452 -0.20622 X58 5.42624 0.00007 0.00000 0.03837 0.03969 5.46592 Y58 -1.17771 0.00007 0.00000 -0.00034 -0.00118 -1.17889 Z58 5.82532 0.00010 0.00000 -0.03587 -0.03669 5.78863 X59 1.51165 -0.00008 0.00000 0.03375 0.03496 1.54661 Y59 -1.06400 -0.00003 0.00000 0.01539 0.01489 -1.04911 Z59 4.86489 -0.00003 0.00000 -0.02057 -0.02094 4.84395 X60 7.82842 0.00008 0.00000 0.03141 0.03258 7.86099 Y60 -2.02145 -0.00006 0.00000 -0.01824 -0.01923 -2.04068 Z60 5.15608 -0.00016 0.00000 -0.04057 -0.04170 5.11438 X61 10.01201 0.00009 0.00000 0.00822 0.00892 10.02092 Y61 -4.15433 0.00000 0.00000 -0.04901 -0.05003 -4.20437 Z61 2.47178 0.00001 0.00000 -0.03518 -0.03667 2.43511 X62 5.16737 0.00004 0.00000 0.05204 0.05363 5.22100 Y62 -0.06906 -0.00004 0.00000 0.01274 0.01183 -0.05723 Z62 7.52812 -0.00009 0.00000 -0.04241 -0.04315 7.48497 X63 9.43849 0.00017 0.00000 0.03957 0.04091 9.47940 Y63 -1.56506 0.00003 0.00000 -0.01913 -0.02030 -1.58535 Z63 6.33618 0.00005 0.00000 -0.05088 -0.05218 6.28400 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.053630 0.001800 NO RMS Displacement 0.021810 0.001200 NO Predicted change in Energy=-2.329087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514552 -0.551833 0.708388 2 8 0 3.566405 -1.493955 0.634312 3 6 0 1.277886 -1.301482 0.197498 4 8 0 1.743627 -2.599084 -0.057830 5 6 0 -0.447040 -1.712201 -1.556953 6 8 0 -1.280439 -1.155479 -2.545057 7 6 0 -1.410663 -2.103287 -0.440418 8 8 0 -2.405981 -1.100205 -0.574678 9 6 0 -0.795359 -2.184092 0.946214 10 8 0 0.272154 -1.273543 1.187610 11 6 0 2.727023 -3.277329 2.052348 12 6 0 3.850347 -3.712512 -0.180490 13 6 0 2.982464 -2.781688 0.634072 14 6 0 -2.572708 -0.916031 -1.971268 15 6 0 -3.567453 -1.921642 -2.541970 16 6 0 -2.978168 0.510557 -2.262841 17 1 0 2.761227 0.295996 0.071947 18 1 0 2.344231 -0.220152 1.737775 19 1 0 0.066592 -2.586120 -1.963812 20 1 0 -1.850143 -3.086051 -0.651409 21 1 0 -1.554324 -1.971475 1.697645 22 1 0 -0.429108 -3.203641 1.093908 23 1 0 2.222891 -4.245394 2.022598 24 1 0 2.094125 -2.573997 2.596391 25 1 0 3.675076 -3.388502 2.582109 26 1 0 3.387698 -4.698852 -0.244191 27 1 0 4.829174 -3.815001 0.291128 28 1 0 3.973316 -3.303953 -1.184220 29 1 0 -3.621218 -1.811186 -3.626733 30 1 0 -4.559024 -1.743386 -2.120666 31 1 0 -3.267155 -2.946587 -2.318293 32 1 0 -3.096539 0.638839 -3.340473 33 1 0 -2.199061 1.182772 -1.909661 34 1 0 -3.925691 0.745857 -1.776816 35 8 0 0.390906 0.651689 -0.994616 36 6 0 0.283441 1.850694 0.600145 37 6 0 -1.066630 1.978818 0.367307 38 6 0 0.673441 -0.760391 -1.106851 39 8 0 1.496565 -0.405094 -2.078235 40 1 0 0.595751 1.216377 1.421560 41 6 0 1.287660 2.817849 0.132905 42 6 0 1.135927 3.544791 -1.053196 43 6 0 2.434118 3.015755 0.905662 44 6 0 2.107129 4.451410 -1.448207 45 1 0 0.268673 3.384214 -1.682562 46 6 0 3.404295 3.929185 0.511588 47 1 0 2.563542 2.454527 1.825293 48 6 0 3.243174 4.648609 -0.666508 49 1 0 1.982122 5.003898 -2.372640 50 1 0 4.286813 4.074583 1.123527 51 1 0 4.000541 5.357868 -0.979216 52 1 0 -1.376149 2.676160 -0.404890 53 6 0 -2.138793 1.415237 1.160242 54 6 0 -3.456221 1.762092 0.828516 55 6 0 -1.919306 0.616615 2.292427 56 6 0 -4.524816 1.301012 1.579996 57 1 0 -3.636515 2.402936 -0.026942 58 6 0 -2.988075 0.155551 3.041686 59 1 0 -0.913007 0.337342 2.575666 60 6 0 -4.293183 0.489703 2.685791 61 1 0 -5.536735 1.575985 1.306978 62 1 0 -2.805521 -0.466011 3.910735 63 1 0 -5.125728 0.125995 3.276711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1521427 0.1317008 0.0990135 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.8983153661 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.8329339741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002313 0.000050 -0.000439 Ang= 0.27 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43502592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3786. Iteration 1 A*A^-1 deviation from orthogonality is 4.68D-15 for 3786 2200. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3786. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3796 628. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14665035 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015308 0.000046050 -0.000022566 2 8 0.000041795 0.000023458 0.000013558 3 6 -0.000024260 0.000048650 0.000018458 4 8 -0.000021564 -0.000025519 0.000010113 5 6 -0.000015915 0.000001159 0.000023508 6 8 -0.000050465 0.000011294 0.000003189 7 6 -0.000025007 0.000000456 0.000023566 8 8 0.000016652 -0.000037141 0.000008821 9 6 -0.000007669 0.000013447 0.000029692 10 8 -0.000022276 -0.000005365 0.000000240 11 6 0.000000875 -0.000011600 -0.000000343 12 6 0.000030680 -0.000009198 -0.000002750 13 6 -0.000009212 -0.000008000 -0.000013863 14 6 0.000006162 -0.000011088 0.000028192 15 6 0.000044186 0.000001253 -0.000025588 16 6 0.000038990 -0.000048651 -0.000029992 17 1 -0.000001659 0.000044486 0.000005102 18 1 -0.000016811 0.000006481 0.000002391 19 1 -0.000005452 0.000013885 0.000007836 20 1 0.000025229 0.000039039 0.000006106 21 1 -0.000040805 0.000015122 -0.000031328 22 1 0.000007129 -0.000038269 0.000000715 23 1 -0.000041867 -0.000047664 -0.000011321 24 1 -0.000041086 0.000034981 -0.000024783 25 1 0.000004179 -0.000009785 -0.000005291 26 1 -0.000033524 -0.000056884 -0.000009673 27 1 0.000019391 -0.000015791 -0.000008718 28 1 0.000008306 0.000013821 0.000019744 29 1 0.000011483 -0.000003914 0.000017926 30 1 0.000061732 -0.000015742 0.000033519 31 1 -0.000011510 0.000071591 0.000032999 32 1 0.000003248 -0.000010145 0.000007160 33 1 -0.000054405 -0.000047874 0.000025615 34 1 0.000016925 -0.000014319 0.000013425 35 8 0.000038469 -0.000108618 -0.000149207 36 6 -0.000263967 -0.000006409 0.000287875 37 6 0.000094506 0.000315662 0.000037830 38 6 0.000061849 0.000027667 0.000104331 39 8 -0.000109586 0.000018155 -0.000099030 40 1 0.000117888 -0.000264559 -0.000184754 41 6 0.000113933 0.000032989 -0.000232147 42 6 0.000039079 0.000221270 0.000308127 43 6 0.000002372 0.000032065 0.000014889 44 6 -0.000012105 -0.000013812 -0.000046144 45 1 0.000034602 0.000087724 -0.000008246 46 6 -0.000004836 -0.000121119 -0.000234543 47 1 0.000007092 -0.000073619 -0.000183662 48 6 -0.000019553 0.000130554 0.000262173 49 1 -0.000016469 0.000112102 0.000209904 50 1 -0.000018596 -0.000036796 -0.000024303 51 1 -0.000085884 -0.000056160 0.000021919 52 1 0.000043922 -0.000115928 -0.000129248 53 6 0.000053518 -0.000078428 -0.000028302 54 6 -0.000135261 0.000011446 0.000007294 55 6 -0.000068218 -0.000058528 -0.000090884 56 6 0.000051883 0.000039758 0.000110842 57 1 -0.000016928 0.000021649 0.000046556 58 6 0.000133836 -0.000023607 0.000013894 59 1 0.000079840 -0.000088948 -0.000054406 60 6 -0.000078698 0.000002737 -0.000063806 61 1 -0.000047191 0.000044699 0.000036398 62 1 0.000053390 -0.000042985 -0.000087676 63 1 0.000052947 0.000022817 0.000008670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315662 RMS 0.000078954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13080 0.00008 0.00030 0.00048 0.00049 Eigenvalues --- 0.00053 0.00064 0.00084 0.00117 0.00123 Eigenvalues --- 0.00177 0.00186 0.00193 0.00259 0.00296 Eigenvalues --- 0.00334 0.00368 0.00400 0.00521 0.00579 Eigenvalues --- 0.00706 0.00725 0.00839 0.00946 0.01044 Eigenvalues --- 0.01126 0.01382 0.01468 0.01480 0.01679 Eigenvalues --- 0.01718 0.01865 0.01936 0.01998 0.02438 Eigenvalues --- 0.02541 0.02782 0.02981 0.03187 0.03203 Eigenvalues --- 0.03270 0.03437 0.03493 0.03661 0.03906 Eigenvalues --- 0.04239 0.04880 0.05100 0.05139 0.05195 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05573 Eigenvalues --- 0.05647 0.05908 0.05924 0.06072 0.06228 Eigenvalues --- 0.06338 0.06472 0.06517 0.06786 0.06878 Eigenvalues --- 0.07187 0.07485 0.07562 0.07763 0.07922 Eigenvalues --- 0.08236 0.08495 0.08780 0.09375 0.09609 Eigenvalues --- 0.09752 0.09873 0.10309 0.10336 0.10400 Eigenvalues --- 0.10516 0.10605 0.10672 0.11346 0.11656 Eigenvalues --- 0.11764 0.11790 0.12259 0.12572 0.12931 Eigenvalues --- 0.13223 0.13723 0.14798 0.14882 0.15712 Eigenvalues --- 0.16100 0.17493 0.18033 0.18403 0.18619 Eigenvalues --- 0.18668 0.19358 0.20023 0.20582 0.20649 Eigenvalues --- 0.20699 0.21304 0.21965 0.22079 0.22420 Eigenvalues --- 0.22799 0.23582 0.24661 0.24926 0.25558 Eigenvalues --- 0.26388 0.27250 0.29885 0.30460 0.33049 Eigenvalues --- 0.34353 0.36900 0.37671 0.37874 0.40509 Eigenvalues --- 0.40974 0.43125 0.44608 0.45139 0.45958 Eigenvalues --- 0.48362 0.50929 0.54336 0.56064 0.56850 Eigenvalues --- 0.56887 0.58134 0.60590 0.62342 0.63189 Eigenvalues --- 0.64247 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74987 0.75144 0.76092 0.78550 Eigenvalues --- 0.79126 0.79424 0.79666 0.80693 0.80932 Eigenvalues --- 0.82942 0.83721 0.84389 0.85061 0.85263 Eigenvalues --- 0.85824 0.86233 0.86737 0.87075 0.87979 Eigenvalues --- 0.89492 0.90001 0.91377 0.93195 0.94527 Eigenvalues --- 0.98184 1.01982 1.02451 1.03836 1.10727 Eigenvalues --- 1.10887 1.13478 1.13983 1.25134 1.30446 Eigenvalues --- 1.30644 1.30773 1.33136 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59761 -0.45260 0.32784 0.32303 0.20926 Z36 Y37 Z37 X38 Z38 1 -0.17205 0.16951 -0.14432 -0.13546 -0.13480 RFO step: Lambda0=2.108104108D-09 Lambda=-3.80809824D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 TrRot= 0.000535 -0.000106 -0.000368 -0.150976 0.000077 0.150855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.64764 -0.00002 0.00000 -0.00550 -0.00468 -4.65232 Y1 1.50039 0.00005 0.00000 -0.00941 -0.00897 1.49142 Z1 1.32835 -0.00002 0.00000 -0.01741 -0.01741 1.31094 X2 -6.42847 0.00004 0.00000 -0.01043 -0.00938 -6.43785 Y2 3.49129 0.00002 0.00000 -0.01411 -0.01346 3.47783 Z2 1.25626 0.00001 0.00000 -0.02656 -0.02640 1.22986 X3 -2.15456 -0.00002 0.00000 -0.00473 -0.00384 -2.15840 Y3 2.70065 0.00005 0.00000 -0.00347 -0.00332 2.69732 Z3 0.46565 0.00002 0.00000 -0.00706 -0.00724 0.45841 X4 -2.75581 -0.00002 0.00000 -0.00901 -0.00783 -2.76364 Y4 5.25501 -0.00003 0.00000 -0.00483 -0.00461 5.25040 Z4 0.09959 0.00001 0.00000 -0.00880 -0.00890 0.09069 X5 1.22789 -0.00002 0.00000 0.00660 0.00732 1.23521 Y5 3.28195 0.00000 0.00000 0.00553 0.00531 3.28726 Z5 -2.76558 0.00002 0.00000 0.00606 0.00563 -2.75995 X6 2.71254 -0.00005 0.00000 0.01741 0.01785 2.73039 Y6 2.15928 0.00001 0.00000 0.01017 0.00979 2.16907 Z6 -4.66535 0.00000 0.00000 0.01160 0.01105 -4.65431 X7 3.08056 -0.00003 0.00000 -0.00308 -0.00214 3.07841 Y7 3.71208 0.00000 0.00000 0.00932 0.00885 3.72093 Z7 -0.59841 0.00002 0.00000 0.01361 0.01305 -0.58536 X8 4.74970 0.00002 0.00000 0.00306 0.00373 4.75342 Y8 1.63810 -0.00004 0.00000 0.01320 0.01253 1.65063 Z8 -0.92670 0.00001 0.00000 0.01988 0.01917 -0.90752 X9 1.89505 -0.00001 0.00000 -0.01381 -0.01265 1.88240 Y9 3.85939 0.00001 0.00000 0.00643 0.00607 3.86546 Z9 2.01204 0.00003 0.00000 0.00886 0.00839 2.02043 X10 -0.30418 -0.00002 0.00000 -0.01097 -0.00998 -0.31415 Y10 2.34790 -0.00001 0.00000 0.00029 0.00019 2.34809 Z10 2.35439 0.00000 0.00000 0.00018 -0.00013 2.35425 X11 -4.53482 0.00000 0.00000 -0.03396 -0.03233 -4.56715 Y11 6.53063 -0.00001 0.00000 -0.00627 -0.00588 6.52475 Z11 4.12520 0.00000 0.00000 -0.01948 -0.01942 4.10578 X12 -6.48144 0.00003 0.00000 -0.01564 -0.01418 -6.49562 Y12 7.78889 -0.00001 0.00000 -0.01595 -0.01527 7.77361 Z12 -0.07167 0.00000 0.00000 -0.03104 -0.03083 -0.10249 X13 -5.06856 -0.00001 0.00000 -0.01757 -0.01624 -5.08480 Y13 5.78714 -0.00001 0.00000 -0.01037 -0.00988 5.77726 Z13 1.39466 -0.00001 0.00000 -0.02155 -0.02146 1.37320 X14 5.07183 0.00001 0.00000 0.01475 0.01518 5.08702 Y14 1.39007 -0.00001 0.00000 0.01508 0.01440 1.40447 Z14 -3.57629 0.00003 0.00000 0.02109 0.02035 -3.55594 X15 7.16478 0.00004 0.00000 0.01475 0.01532 7.18010 Y15 3.12595 0.00000 0.00000 0.02086 0.01994 3.14590 Z15 -4.53246 -0.00003 0.00000 0.03098 0.03011 -4.50236 X16 5.55174 0.00004 0.00000 0.02375 0.02380 5.57555 Y16 -1.34228 -0.00005 0.00000 0.01643 0.01570 -1.32658 Z16 -4.25622 -0.00003 0.00000 0.02172 0.02091 -4.23531 X17 -5.26294 0.00000 0.00000 0.00394 0.00448 -5.25847 Y17 0.02056 0.00004 0.00000 -0.01166 -0.01113 0.00943 Z17 0.03908 0.00001 0.00000 -0.01935 -0.01931 0.01977 X18 -4.42981 -0.00002 0.00000 -0.01209 -0.01122 -4.44103 Y18 0.74593 0.00001 0.00000 -0.00802 -0.00763 0.73830 Z18 3.24247 0.00000 0.00000 -0.01604 -0.01606 3.22641 X19 0.45519 -0.00001 0.00000 0.00507 0.00595 0.46115 Y19 5.06559 0.00001 0.00000 0.00400 0.00388 5.06946 Z19 -3.45997 0.00001 0.00000 0.00370 0.00336 -3.45661 X20 4.11385 0.00003 0.00000 -0.00602 -0.00489 4.10896 Y20 5.48537 0.00004 0.00000 0.01184 0.01125 5.49663 Z20 -0.89073 0.00001 0.00000 0.01797 0.01735 -0.87338 X21 3.25216 -0.00004 0.00000 -0.01752 -0.01633 3.23583 Y21 3.23345 0.00002 0.00000 0.01097 0.01043 3.24389 Z21 3.42672 -0.00003 0.00000 0.01439 0.01382 3.44054 X22 1.41044 0.00001 0.00000 -0.02091 -0.01949 1.39095 Y22 5.83359 -0.00004 0.00000 0.00508 0.00478 5.83837 Z22 2.38170 0.00000 0.00000 0.00656 0.00615 2.38785 X23 -3.38913 -0.00004 0.00000 -0.03925 -0.03740 -3.42654 Y23 8.24594 -0.00005 0.00000 -0.00293 -0.00267 8.24327 Z23 4.17494 -0.00001 0.00000 -0.01510 -0.01512 4.15982 X24 -3.50783 -0.00004 0.00000 -0.03467 -0.03314 -3.54097 Y24 5.02956 0.00003 0.00000 -0.00240 -0.00214 5.02742 Z24 5.09782 -0.00002 0.00000 -0.01280 -0.01284 5.08499 X25 -6.31056 0.00000 0.00000 -0.04014 -0.03839 -6.34895 Y25 6.88423 -0.00001 0.00000 -0.01054 -0.00995 6.87428 Z25 5.11401 -0.00001 0.00000 -0.02891 -0.02871 5.08530 X26 -5.40881 -0.00003 0.00000 -0.02063 -0.01895 -5.42777 Y26 9.55022 -0.00006 0.00000 -0.01292 -0.01238 9.53785 Z26 -0.08517 -0.00001 0.00000 -0.02747 -0.02731 -0.11248 X27 -8.31482 0.00002 0.00000 -0.02128 -0.01971 -8.33453 Y27 8.13801 -0.00002 0.00000 -0.02022 -0.01934 8.11867 Z27 0.80587 -0.00001 0.00000 -0.04091 -0.04055 0.76531 X28 -6.76240 0.00001 0.00000 -0.00374 -0.00250 -6.76490 Y28 7.14240 0.00001 0.00000 -0.01900 -0.01827 7.12413 Z28 -2.00840 0.00002 0.00000 -0.03182 -0.03159 -2.03999 X29 7.27939 0.00001 0.00000 0.02384 0.02424 7.30363 Y29 3.01004 0.00000 0.00000 0.02258 0.02167 3.03171 Z29 -6.58902 0.00002 0.00000 0.03139 0.03050 -6.55852 X30 8.97683 0.00006 0.00000 0.01284 0.01341 8.99024 Y30 2.54779 -0.00002 0.00000 0.02494 0.02380 2.57159 Z30 -3.73208 0.00003 0.00000 0.03839 0.03737 -3.69471 X31 6.80262 -0.00001 0.00000 0.00759 0.00843 6.81105 Y31 5.08954 0.00007 0.00000 0.01969 0.01881 5.10835 Z31 -4.01738 0.00003 0.00000 0.03079 0.02996 -3.98743 X32 5.78383 0.00000 0.00000 0.03392 0.03379 5.81762 Y32 -1.50560 -0.00001 0.00000 0.01823 0.01750 -1.48810 Z32 -6.29958 0.00001 0.00000 0.02278 0.02195 -6.27763 X33 3.93920 -0.00005 0.00000 0.02352 0.02348 3.96269 Y33 -2.47650 -0.00005 0.00000 0.01235 0.01181 -2.46468 Z33 -3.67310 0.00003 0.00000 0.01375 0.01306 -3.66004 X34 7.26725 0.00002 0.00000 0.02058 0.02062 7.28787 Y34 -2.02451 -0.00001 0.00000 0.01950 0.01855 -2.00596 Z34 -3.34027 0.00001 0.00000 0.02981 0.02887 -3.31140 X35 -0.84772 0.00004 0.00000 0.01095 0.01121 -0.83651 Y35 -1.03370 -0.00011 0.00000 0.00061 0.00062 -1.03308 Z35 -1.95394 -0.00015 0.00000 -0.00620 -0.00651 -1.96046 X36 -0.94398 -0.00026 0.00000 0.00542 0.00562 -0.93837 Y36 -3.45579 -0.00001 0.00000 0.00580 0.00580 -3.44999 Z36 0.94112 0.00029 0.00000 0.00122 0.00088 0.94201 X37 1.57353 0.00009 0.00000 0.00130 0.00140 1.57493 Y37 -3.95192 0.00032 0.00000 -0.00490 -0.00520 -3.95711 Z37 0.52019 0.00004 0.00000 -0.00834 -0.00887 0.51132 X38 -1.08622 0.00006 0.00000 0.00690 0.00749 -1.07873 Y38 1.68425 0.00003 0.00000 0.00005 0.00010 1.68435 Z38 -2.03462 0.00010 0.00000 -0.00381 -0.00408 -2.03870 X39 -2.67252 -0.00011 0.00000 0.01356 0.01395 -2.65857 Y39 1.27867 0.00002 0.00000 -0.00032 -0.00006 1.27860 Z39 -3.92118 -0.00010 0.00000 -0.00992 -0.01007 -3.93125 X40 -1.42844 0.00012 0.00000 0.01842 0.01888 -1.40956 Y40 -2.27901 -0.00026 0.00000 0.00602 0.00605 -2.27296 Z40 2.54584 -0.00018 0.00000 0.00342 0.00314 2.54898 X41 -3.01224 0.00011 0.00000 -0.00515 -0.00522 -3.01746 Y41 -5.01963 0.00003 0.00000 0.01425 0.01451 -5.00512 Z41 -0.05784 -0.00023 0.00000 0.01083 0.01063 -0.04721 X42 -2.83616 0.00004 0.00000 -0.02884 -0.02924 -2.86540 Y42 -6.30273 0.00022 0.00000 0.03435 0.03462 -6.26812 Z42 -2.36346 0.00031 0.00000 -0.00033 -0.00055 -2.36401 X43 -5.23190 0.00000 0.00000 0.01082 0.01083 -5.22107 Y43 -5.22801 0.00003 0.00000 -0.00181 -0.00130 -5.22932 Z43 1.35485 0.00001 0.00000 0.03373 0.03369 1.38854 X44 -4.83245 -0.00001 0.00000 -0.03573 -0.03637 -4.86882 Y44 -7.76660 -0.00001 0.00000 0.03509 0.03561 -7.73099 Z44 -3.21947 -0.00005 0.00000 0.01212 0.01203 -3.20744 X45 -1.15336 0.00003 0.00000 -0.04259 -0.04306 -1.19641 Y45 -6.12048 0.00009 0.00000 0.05163 0.05171 -6.06876 Z45 -3.51560 -0.00001 0.00000 -0.01808 -0.01843 -3.53403 X46 -7.22769 0.00000 0.00000 0.00450 0.00427 -7.22342 Y46 -6.70496 -0.00012 0.00000 -0.00193 -0.00117 -6.70613 Z46 0.49997 -0.00023 0.00000 0.04647 0.04658 0.54654 X47 -5.39104 0.00001 0.00000 0.02879 0.02906 -5.36199 Y47 -4.23525 -0.00007 0.00000 -0.01523 -0.01473 -4.24997 Z47 3.14198 -0.00018 0.00000 0.04174 0.04173 3.18371 X48 -7.03271 -0.00002 0.00000 -0.01865 -0.01921 -7.05191 Y48 -7.97665 0.00013 0.00000 0.01598 0.01674 -7.95991 Z48 -1.78959 0.00026 0.00000 0.03591 0.03599 -1.75361 X49 -4.67967 -0.00002 0.00000 -0.05467 -0.05556 -4.73522 Y49 -8.74161 0.00011 0.00000 0.05054 0.05106 -8.69055 Z49 -5.01491 0.00021 0.00000 0.00334 0.00324 -5.01167 X50 -8.93549 -0.00002 0.00000 0.01764 0.01748 -8.91801 Y50 -6.85395 -0.00004 0.00000 -0.01614 -0.01520 -6.86915 Z50 1.62035 -0.00002 0.00000 0.06475 0.06498 1.68533 X51 -8.58976 -0.00009 0.00000 -0.02364 -0.02439 -8.61415 Y51 -9.12200 -0.00006 0.00000 0.01525 0.01621 -9.10579 Z51 -2.46616 0.00002 0.00000 0.04610 0.04628 -2.41988 X52 2.03822 0.00004 0.00000 -0.01026 -0.01044 2.02778 Y52 -5.25101 -0.00012 0.00000 -0.01038 -0.01071 -5.26173 Z52 -0.99785 -0.00013 0.00000 -0.00794 -0.00853 -1.00638 X53 3.67611 0.00005 0.00000 0.01004 0.01034 3.68645 Y53 -3.18995 -0.00008 0.00000 -0.01425 -0.01482 -3.20478 Z53 2.09600 -0.00003 0.00000 -0.01510 -0.01578 2.08022 X54 6.09092 -0.00014 0.00000 0.00270 0.00285 6.09377 Y54 -4.08039 0.00001 0.00000 -0.03344 -0.03430 -4.11469 Z54 1.46641 0.00001 0.00000 -0.01590 -0.01678 1.44963 X55 3.38920 -0.00007 0.00000 0.02398 0.02463 3.41384 Y55 -1.75334 -0.00006 0.00000 -0.00336 -0.00393 -1.75727 Z55 4.30531 -0.00009 0.00000 -0.02025 -0.02090 4.28441 X56 8.16724 0.00005 0.00000 0.00936 0.00969 8.17693 Y56 -3.50609 0.00004 0.00000 -0.04218 -0.04330 -3.54939 Z56 2.95392 0.00011 0.00000 -0.02133 -0.02236 2.93155 X57 6.32720 -0.00002 0.00000 -0.00783 -0.00795 6.31926 Y57 -5.23905 0.00002 0.00000 -0.04114 -0.04200 -5.28106 Z57 -0.20622 0.00005 0.00000 -0.01226 -0.01317 -0.21939 X58 5.46592 0.00013 0.00000 0.03042 0.03125 5.49718 Y58 -1.17889 -0.00002 0.00000 -0.01202 -0.01285 -1.19174 Z58 5.78863 0.00001 0.00000 -0.02591 -0.02671 5.76192 X59 1.54661 0.00008 0.00000 0.02950 0.03028 1.57690 Y59 -1.04911 -0.00009 0.00000 0.01137 0.01102 -1.03810 Z59 4.84395 -0.00005 0.00000 -0.02023 -0.02073 4.82322 X60 7.86099 -0.00008 0.00000 0.02332 0.02400 7.88499 Y60 -2.04068 0.00000 0.00000 -0.03161 -0.03272 -2.07341 Z60 5.11438 -0.00006 0.00000 -0.02651 -0.02750 5.08687 X61 10.02092 -0.00005 0.00000 0.00376 0.00397 10.02489 Y61 -4.20437 0.00004 0.00000 -0.05700 -0.05834 -4.26271 Z61 2.43511 0.00004 0.00000 -0.02180 -0.02298 2.41212 X62 5.22100 0.00005 0.00000 0.04132 0.04241 5.26342 Y62 -0.05723 -0.00004 0.00000 -0.00333 -0.00416 -0.06138 Z62 7.48497 -0.00009 0.00000 -0.03001 -0.03078 7.45419 X63 9.47940 0.00005 0.00000 0.02867 0.02948 9.50888 Y63 -1.58535 0.00002 0.00000 -0.03830 -0.03962 -1.62497 Z63 6.28400 0.00001 0.00000 -0.03107 -0.03218 6.25183 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.064980 0.001800 NO RMS Displacement 0.021811 0.001200 NO Predicted change in Energy=-1.743540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.517917 -0.537645 0.703712 2 8 0 3.573652 -1.475580 0.631234 3 6 0 1.282436 -1.295918 0.202679 4 8 0 1.752469 -2.593385 -0.045069 5 6 0 -0.446936 -1.726302 -1.542876 6 8 0 -1.286423 -1.180440 -2.531996 7 6 0 -1.404943 -2.113356 -0.420086 8 8 0 -2.404858 -1.115277 -0.557831 9 6 0 -0.784344 -2.182043 0.964830 10 8 0 0.279879 -1.265010 1.196160 11 6 0 2.749537 -3.254076 2.064256 12 6 0 3.863957 -3.697486 -0.171544 13 6 0 2.995691 -2.765880 0.641743 14 6 0 -2.577584 -0.942018 -1.955124 15 6 0 -3.570330 -1.956112 -2.514500 16 6 0 -2.989887 0.480785 -2.255708 17 1 0 2.758324 0.307157 0.060852 18 1 0 2.350361 -0.200020 1.731669 19 1 0 0.068906 -2.601047 -1.945202 20 1 0 -1.841157 -3.099407 -0.622603 21 1 0 -1.541643 -1.968119 1.717562 22 1 0 -0.412844 -3.198870 1.118020 23 1 0 2.249888 -4.224664 2.042879 24 1 0 2.115950 -2.550428 2.607085 25 1 0 3.700698 -3.357522 2.590110 26 1 0 3.405659 -4.686329 -0.227163 27 1 0 4.845610 -3.792593 0.295880 28 1 0 3.980091 -3.294243 -1.178290 29 1 0 -3.628689 -1.854134 -3.599870 30 1 0 -4.561088 -1.778938 -2.090738 31 1 0 -3.264766 -2.978089 -2.284203 32 1 0 -3.113448 0.600404 -3.333741 33 1 0 -2.211995 1.158823 -1.910777 34 1 0 -3.936102 0.716072 -1.767182 35 8 0 0.384646 0.645094 -1.001912 36 6 0 0.278063 1.851536 0.588958 37 6 0 -1.070549 1.982119 0.350222 38 6 0 0.671517 -0.766759 -1.103719 39 8 0 1.490828 -0.416437 -2.080452 40 1 0 0.584340 1.222069 1.415535 41 6 0 1.286857 2.813209 0.120741 42 6 0 1.147966 3.523376 -1.076178 43 6 0 2.423329 3.024839 0.904805 44 6 0 2.121415 4.428692 -1.470141 45 1 0 0.289477 3.349539 -1.714357 46 6 0 3.395389 3.937384 0.511907 47 1 0 2.543132 2.475538 1.832428 48 6 0 3.246706 4.641177 -0.676598 49 1 0 2.006677 4.968239 -2.402946 50 1 0 4.269670 4.094365 1.132973 51 1 0 4.005542 5.350042 -0.988224 52 1 0 -1.375223 2.677549 -0.426058 53 6 0 -2.147107 1.426506 1.143072 54 6 0 -3.462261 1.779673 0.808910 55 6 0 -1.933295 0.629098 2.277302 56 6 0 -4.534282 1.326063 1.560352 57 1 0 -3.638295 2.419305 -0.048482 58 6 0 -3.005371 0.175463 3.026401 59 1 0 -0.928666 0.345175 2.562175 60 6 0 -4.308326 0.515985 2.668270 61 1 0 -5.544487 1.605805 1.285487 62 1 0 -2.827240 -0.445326 3.896990 63 1 0 -5.143610 0.158069 3.259014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1526479 0.1315085 0.0988365 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.7688447072 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.7034591571 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003206 0.000124 -0.000751 Ang= 0.38 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43616907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3808. Iteration 1 A*A^-1 deviation from orthogonality is 5.58D-15 for 3804 398. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3808. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 3792 2210. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14666799 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011696 0.000017343 -0.000018790 2 8 0.000084106 -0.000004381 0.000013297 3 6 -0.000025921 0.000025444 0.000016773 4 8 -0.000047786 -0.000010413 0.000026010 5 6 -0.000006122 0.000000576 -0.000005769 6 8 -0.000044978 0.000026085 0.000022945 7 6 -0.000011738 -0.000004132 0.000020809 8 8 -0.000005725 -0.000016589 -0.000013413 9 6 -0.000006565 0.000011373 0.000023650 10 8 -0.000020160 0.000009678 -0.000024819 11 6 -0.000021707 -0.000017756 -0.000010782 12 6 0.000006556 -0.000005415 -0.000010829 13 6 -0.000000963 -0.000018232 0.000000196 14 6 0.000004259 -0.000001283 0.000026085 15 6 0.000011161 -0.000010456 -0.000009697 16 6 0.000005039 -0.000024690 -0.000001698 17 1 0.000009668 0.000053633 0.000036379 18 1 -0.000020280 0.000015108 -0.000025799 19 1 0.000006573 -0.000000297 0.000006662 20 1 0.000011038 0.000011671 0.000007069 21 1 -0.000040805 0.000025714 -0.000039221 22 1 0.000009611 -0.000037258 -0.000003018 23 1 -0.000036169 -0.000038860 -0.000012316 24 1 -0.000037139 0.000023603 -0.000024231 25 1 0.000033933 -0.000017137 -0.000024750 26 1 -0.000031414 -0.000048600 -0.000010236 27 1 0.000057586 -0.000023807 -0.000025197 28 1 0.000012523 0.000026642 0.000051627 29 1 0.000008385 -0.000007008 0.000026180 30 1 0.000033684 -0.000018982 0.000025971 31 1 -0.000001341 0.000036626 0.000018867 32 1 -0.000002454 -0.000011015 -0.000004937 33 1 -0.000044574 -0.000020544 0.000009828 34 1 0.000020182 -0.000015767 0.000026744 35 8 -0.000034588 -0.000000562 -0.000015442 36 6 -0.000280983 -0.000078809 0.000119609 37 6 0.000309104 -0.000021328 -0.000122420 38 6 0.000015472 0.000055728 0.000022677 39 8 0.000045430 -0.000045319 0.000029724 40 1 -0.000047823 0.000108248 0.000090058 41 6 -0.000145461 0.000002574 0.000135292 42 6 -0.000152787 -0.000190064 -0.000221608 43 6 -0.000099644 -0.000147609 -0.000130329 44 6 0.000086727 0.000138517 0.000117458 45 1 -0.000135074 -0.000060714 0.000020375 46 6 0.000154104 0.000242947 0.000193069 47 1 -0.000034700 0.000054867 0.000076465 48 6 0.000095480 -0.000082190 -0.000185871 49 1 0.000036018 -0.000044622 -0.000094629 50 1 0.000101269 0.000051762 -0.000001134 51 1 0.000201174 0.000118465 0.000045115 52 1 -0.000001512 0.000048111 -0.000090966 53 6 0.000055569 -0.000012675 0.000048666 54 6 -0.000131622 0.000024152 0.000000506 55 6 -0.000028696 -0.000070995 -0.000102123 56 6 0.000036223 0.000048997 0.000128853 57 1 -0.000032622 0.000058856 0.000074086 58 6 0.000136542 -0.000044714 0.000002315 59 1 0.000105276 -0.000091075 -0.000058614 60 6 -0.000101820 0.000003614 -0.000082363 61 1 -0.000104450 0.000059306 0.000048102 62 1 0.000051552 -0.000066674 -0.000118963 63 1 0.000005076 0.000010331 -0.000021500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309104 RMS 0.000072951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 9 10 11 12 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13087 0.00005 0.00045 0.00047 0.00050 Eigenvalues --- 0.00062 0.00070 0.00083 0.00117 0.00123 Eigenvalues --- 0.00177 0.00186 0.00193 0.00259 0.00296 Eigenvalues --- 0.00332 0.00369 0.00401 0.00518 0.00578 Eigenvalues --- 0.00700 0.00725 0.00839 0.00947 0.01040 Eigenvalues --- 0.01126 0.01363 0.01467 0.01480 0.01678 Eigenvalues --- 0.01718 0.01865 0.01936 0.01998 0.02438 Eigenvalues --- 0.02542 0.02782 0.02982 0.03188 0.03203 Eigenvalues --- 0.03270 0.03439 0.03494 0.03662 0.03908 Eigenvalues --- 0.04239 0.04883 0.05101 0.05141 0.05195 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05573 Eigenvalues --- 0.05648 0.05908 0.05924 0.06073 0.06229 Eigenvalues --- 0.06338 0.06473 0.06518 0.06787 0.06878 Eigenvalues --- 0.07187 0.07484 0.07562 0.07763 0.07924 Eigenvalues --- 0.08237 0.08495 0.08781 0.09375 0.09609 Eigenvalues --- 0.09752 0.09873 0.10309 0.10339 0.10400 Eigenvalues --- 0.10516 0.10606 0.10672 0.11346 0.11656 Eigenvalues --- 0.11764 0.11791 0.12260 0.12572 0.12931 Eigenvalues --- 0.13223 0.13724 0.14797 0.14882 0.15712 Eigenvalues --- 0.16105 0.17493 0.18053 0.18404 0.18619 Eigenvalues --- 0.18670 0.19358 0.20024 0.20582 0.20649 Eigenvalues --- 0.20699 0.21305 0.21964 0.22079 0.22420 Eigenvalues --- 0.22800 0.23585 0.24662 0.24928 0.25558 Eigenvalues --- 0.26388 0.27249 0.29886 0.30460 0.33049 Eigenvalues --- 0.34359 0.36901 0.37670 0.37874 0.40506 Eigenvalues --- 0.40971 0.43126 0.44610 0.45139 0.45959 Eigenvalues --- 0.48362 0.50929 0.54336 0.56064 0.56850 Eigenvalues --- 0.56889 0.58134 0.60591 0.62342 0.63189 Eigenvalues --- 0.64248 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76092 0.78549 Eigenvalues --- 0.79126 0.79425 0.79666 0.80693 0.80933 Eigenvalues --- 0.82945 0.83720 0.84389 0.85060 0.85263 Eigenvalues --- 0.85826 0.86234 0.86735 0.87075 0.87978 Eigenvalues --- 0.89493 0.90002 0.91377 0.93195 0.94528 Eigenvalues --- 0.98185 1.01982 1.02453 1.03836 1.10727 Eigenvalues --- 1.10885 1.13480 1.13983 1.25146 1.30446 Eigenvalues --- 1.30645 1.30774 1.33140 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59739 -0.45262 0.32771 0.32285 0.20980 Z36 Y37 Z37 X38 Z38 1 -0.17241 0.16888 -0.14369 -0.13542 -0.13474 RFO step: Lambda0=4.966115741D-09 Lambda=-3.07746708D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 TrRot= 0.000742 -0.000084 -0.000027 -0.528227 0.000189 0.528169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65232 -0.00001 0.00000 -0.00602 -0.00498 -4.65730 Y1 1.49142 0.00002 0.00000 -0.00836 -0.00830 1.48312 Z1 1.31094 -0.00002 0.00000 -0.01465 -0.01377 1.29717 X2 -6.43785 0.00008 0.00000 -0.01195 -0.01082 -6.44867 Y2 3.47783 0.00000 0.00000 -0.01492 -0.01475 3.46309 Z2 1.22986 0.00001 0.00000 -0.03091 -0.02955 1.20031 X3 -2.15840 -0.00003 0.00000 -0.00497 -0.00399 -2.16239 Y3 2.69732 0.00003 0.00000 -0.00203 -0.00204 2.69529 Z3 0.45841 0.00002 0.00000 -0.00191 -0.00132 0.45709 X4 -2.76364 -0.00005 0.00000 -0.00885 -0.00779 -2.77143 Y4 5.25040 -0.00001 0.00000 -0.00308 -0.00301 5.24739 Z4 0.09069 0.00003 0.00000 -0.00262 -0.00169 0.08900 X5 1.23521 -0.00001 0.00000 0.00608 0.00656 1.24177 Y5 3.28726 0.00000 0.00000 0.00834 0.00845 3.29570 Z5 -2.75995 -0.00001 0.00000 0.01190 0.01198 -2.74797 X6 2.73039 -0.00004 0.00000 0.01637 0.01647 2.74687 Y6 2.16907 0.00003 0.00000 0.01720 0.01740 2.18647 Z6 -4.65431 0.00002 0.00000 0.01495 0.01468 -4.63963 X7 3.07841 -0.00001 0.00000 -0.00302 -0.00216 3.07626 Y7 3.72093 0.00000 0.00000 0.00791 0.00770 3.72862 Z7 -0.58536 0.00002 0.00000 0.01946 0.01928 -0.56607 X8 4.75342 -0.00001 0.00000 -0.00050 0.00019 4.75361 Y8 1.65063 -0.00002 0.00000 0.00906 0.00879 1.65942 Z8 -0.90752 -0.00001 0.00000 0.02342 0.02278 -0.88475 X9 1.88240 -0.00001 0.00000 -0.01402 -0.01273 1.86967 Y9 3.86546 0.00001 0.00000 0.00575 0.00536 3.87082 Z9 2.02043 0.00002 0.00000 0.01443 0.01447 2.03490 X10 -0.31415 -0.00002 0.00000 -0.01203 -0.01076 -0.32492 Y10 2.34809 0.00001 0.00000 0.00079 0.00050 2.34859 Z10 2.35425 -0.00002 0.00000 0.00570 0.00595 2.36021 X11 -4.56715 -0.00002 0.00000 -0.04539 -0.04360 -4.61075 Y11 6.52475 -0.00002 0.00000 -0.00771 -0.00792 6.51684 Z11 4.10578 -0.00001 0.00000 -0.01811 -0.01676 4.08902 X12 -6.49562 0.00001 0.00000 -0.01535 -0.01418 -6.50980 Y12 7.77361 -0.00001 0.00000 -0.01636 -0.01605 7.75756 Z12 -0.10249 -0.00001 0.00000 -0.03446 -0.03268 -0.13518 X13 -5.08480 0.00000 0.00000 -0.02090 -0.01960 -5.10440 Y13 5.77726 -0.00002 0.00000 -0.01060 -0.01052 5.76674 Z13 1.37320 0.00000 0.00000 -0.02160 -0.02024 1.35296 X14 5.08702 0.00000 0.00000 0.01155 0.01179 5.09881 Y14 1.40447 0.00000 0.00000 0.01421 0.01417 1.41864 Z14 -3.55594 0.00003 0.00000 0.02439 0.02367 -3.53227 X15 7.18010 0.00001 0.00000 0.01692 0.01712 7.19722 Y15 3.14590 -0.00001 0.00000 0.01593 0.01586 3.16176 Z15 -4.50236 -0.00001 0.00000 0.03900 0.03809 -4.46426 X16 5.57555 0.00001 0.00000 0.01357 0.01355 5.58909 Y16 -1.32658 -0.00002 0.00000 0.01547 0.01547 -1.31111 Z16 -4.23531 0.00000 0.00000 0.01971 0.01864 -4.21667 X17 -5.25847 0.00001 0.00000 0.00696 0.00770 -5.25077 Y17 0.00943 0.00005 0.00000 -0.01317 -0.01295 -0.00351 Z17 0.01977 0.00004 0.00000 -0.01467 -0.01384 0.00593 X18 -4.44103 -0.00002 0.00000 -0.01543 -0.01412 -4.45515 Y18 0.73830 0.00002 0.00000 -0.00322 -0.00335 0.73494 Z18 3.22641 -0.00003 0.00000 -0.01166 -0.01089 3.21552 X19 0.46115 0.00001 0.00000 0.00394 0.00441 0.46555 Y19 5.06946 0.00000 0.00000 0.00773 0.00795 5.07741 Z19 -3.45661 0.00001 0.00000 0.01281 0.01319 -3.44342 X20 4.10896 0.00001 0.00000 -0.00298 -0.00206 4.10690 Y20 5.49663 0.00001 0.00000 0.00896 0.00872 5.50535 Z20 -0.87338 0.00001 0.00000 0.02520 0.02502 -0.84836 X21 3.23583 -0.00004 0.00000 -0.01841 -0.01692 3.21891 Y21 3.24389 0.00003 0.00000 0.01048 0.00988 3.25377 Z21 3.44054 -0.00004 0.00000 0.02049 0.02025 3.46078 X22 1.39095 0.00001 0.00000 -0.02034 -0.01887 1.37207 Y22 5.83837 -0.00004 0.00000 0.00471 0.00432 5.84269 Z22 2.38785 0.00000 0.00000 0.01123 0.01154 2.39939 X23 -3.42654 -0.00004 0.00000 -0.05154 -0.04964 -3.47618 Y23 8.24327 -0.00004 0.00000 -0.00399 -0.00427 8.23900 Z23 4.15982 -0.00001 0.00000 -0.00975 -0.00842 4.15140 X24 -3.54097 -0.00004 0.00000 -0.04862 -0.04676 -3.58773 Y24 5.02742 0.00002 0.00000 -0.00388 -0.00424 5.02318 Z24 5.08499 -0.00002 0.00000 -0.00902 -0.00798 5.07701 X25 -6.34895 0.00003 0.00000 -0.05436 -0.05239 -6.40135 Y25 6.87428 -0.00002 0.00000 -0.01334 -0.01354 6.86074 Z25 5.08530 -0.00002 0.00000 -0.03272 -0.03104 5.05425 X26 -5.42777 -0.00003 0.00000 -0.02159 -0.02032 -5.44808 Y26 9.53785 -0.00005 0.00000 -0.01264 -0.01240 9.52545 Z26 -0.11248 -0.00001 0.00000 -0.02652 -0.02475 -0.13723 X27 -8.33453 0.00006 0.00000 -0.02383 -0.02251 -8.35703 Y27 8.11867 -0.00002 0.00000 -0.02265 -0.02232 8.09635 Z27 0.76531 -0.00003 0.00000 -0.05045 -0.04834 0.71698 X28 -6.76490 0.00001 0.00000 0.00364 0.00446 -6.76044 Y28 7.12413 0.00003 0.00000 -0.01823 -0.01772 7.10641 Z28 -2.03999 0.00005 0.00000 -0.03626 -0.03451 -2.07450 X29 7.30363 0.00001 0.00000 0.02838 0.02823 7.33186 Y29 3.03171 -0.00001 0.00000 0.02019 0.02030 3.05201 Z29 -6.55852 0.00003 0.00000 0.03949 0.03856 -6.51997 X30 8.99024 0.00003 0.00000 0.01246 0.01276 9.00300 Y30 2.57159 -0.00002 0.00000 0.01360 0.01334 2.58493 Z30 -3.69471 0.00003 0.00000 0.04804 0.04679 -3.64792 X31 6.81105 0.00000 0.00000 0.01457 0.01497 6.82602 Y31 5.10835 0.00004 0.00000 0.01512 0.01502 5.12337 Z31 -3.98743 0.00002 0.00000 0.04126 0.04060 -3.94683 X32 5.81762 0.00000 0.00000 0.02265 0.02229 5.83991 Y32 -1.48810 -0.00001 0.00000 0.02086 0.02104 -1.46706 Z32 -6.27763 0.00000 0.00000 0.02032 0.01920 -6.25843 X33 3.96269 -0.00004 0.00000 0.01021 0.01021 3.97290 Y33 -2.46468 -0.00002 0.00000 0.01471 0.01475 -2.44994 Z33 -3.66004 0.00001 0.00000 0.00925 0.00834 -3.65170 X34 7.28787 0.00002 0.00000 0.00909 0.00918 7.29705 Y34 -2.00596 -0.00002 0.00000 0.01211 0.01191 -1.99404 Z34 -3.31140 0.00003 0.00000 0.02592 0.02451 -3.28689 X35 -0.83651 -0.00003 0.00000 0.01040 0.01076 -0.82575 Y35 -1.03308 0.00000 0.00000 0.00094 0.00109 -1.03199 Z35 -1.96046 -0.00002 0.00000 0.00207 0.00208 -1.95838 X36 -0.93837 -0.00028 0.00000 0.00632 0.00702 -0.93135 Y36 -3.44999 -0.00008 0.00000 0.00180 0.00168 -3.44832 Z36 0.94201 0.00012 0.00000 0.00400 0.00379 0.94580 X37 1.57493 0.00031 0.00000 0.00287 0.00346 1.57839 Y37 -3.95711 -0.00002 0.00000 -0.00707 -0.00729 -3.96440 Z37 0.51132 -0.00012 0.00000 -0.00798 -0.00864 0.50267 X38 -1.07873 0.00002 0.00000 0.00716 0.00767 -1.07107 Y38 1.68435 0.00006 0.00000 0.00178 0.00195 1.68630 Z38 -2.03870 0.00002 0.00000 0.00167 0.00197 -2.03673 X39 -2.65857 0.00005 0.00000 0.01524 0.01542 -2.64315 Y39 1.27860 -0.00005 0.00000 -0.00139 -0.00094 1.27766 Z39 -3.93125 0.00003 0.00000 -0.00378 -0.00326 -3.93451 X40 -1.40956 -0.00005 0.00000 0.01636 0.01739 -1.39218 Y40 -2.27296 0.00011 0.00000 0.00738 0.00713 -2.26583 Z40 2.54898 0.00009 0.00000 0.00444 0.00443 2.55340 X41 -3.01746 -0.00015 0.00000 -0.00242 -0.00197 -3.01944 Y41 -5.00512 0.00000 0.00000 0.00716 0.00725 -4.99787 Z41 -0.04721 0.00014 0.00000 0.01340 0.01338 -0.03383 X42 -2.86540 -0.00015 0.00000 -0.01480 -0.01481 -2.88021 Y42 -6.26812 -0.00019 0.00000 0.00104 0.00135 -6.26677 Z42 -2.36401 -0.00022 0.00000 0.01401 0.01386 -2.35015 X43 -5.22107 -0.00010 0.00000 0.00191 0.00258 -5.21849 Y43 -5.22932 -0.00015 0.00000 0.01953 0.01962 -5.20970 Z43 1.38854 -0.00013 0.00000 0.02154 0.02187 1.41041 X44 -4.86882 0.00009 0.00000 -0.02330 -0.02352 -4.89234 Y44 -7.73099 0.00014 0.00000 0.00980 0.01031 -7.72069 Z44 -3.20744 0.00012 0.00000 0.02132 0.02135 -3.18609 X45 -1.19641 -0.00014 0.00000 -0.01757 -0.01776 -1.21417 Y45 -6.06876 -0.00006 0.00000 -0.01169 -0.01137 -6.08013 Z45 -3.53403 0.00002 0.00000 0.00888 0.00847 -3.52556 X46 -7.22342 0.00015 0.00000 -0.00680 -0.00635 -7.22977 Y46 -6.70613 0.00024 0.00000 0.02886 0.02914 -6.67699 Z46 0.54654 0.00019 0.00000 0.02878 0.02930 0.57584 X47 -5.36199 -0.00003 0.00000 0.01153 0.01255 -5.34943 Y47 -4.24997 0.00005 0.00000 0.02309 0.02301 -4.22697 Z47 3.18371 0.00008 0.00000 0.02167 0.02211 3.20583 X48 -7.05191 0.00010 0.00000 -0.01943 -0.01943 -7.07134 Y48 -7.95991 -0.00008 0.00000 0.02426 0.02475 -7.93516 Z48 -1.75361 -0.00019 0.00000 0.02853 0.02890 -1.72470 X49 -4.73522 0.00004 0.00000 -0.03263 -0.03320 -4.76843 Y49 -8.69055 -0.00004 0.00000 0.00511 0.00577 -8.68478 Z49 -5.01167 -0.00009 0.00000 0.02161 0.02153 -4.99014 X50 -8.91801 0.00010 0.00000 -0.00354 -0.00291 -8.92092 Y50 -6.86915 0.00005 0.00000 0.03949 0.03975 -6.82940 Z50 1.68533 0.00000 0.00000 0.03471 0.03549 1.72082 X51 -8.61415 0.00020 0.00000 -0.02632 -0.02650 -8.64065 Y51 -9.10579 0.00012 0.00000 0.03188 0.03253 -9.07327 Z51 -2.41988 0.00005 0.00000 0.03409 0.03461 -2.38527 X52 2.02778 0.00000 0.00000 -0.00960 -0.00933 2.01845 Y52 -5.26173 0.00005 0.00000 -0.00587 -0.00597 -5.26770 Z52 -1.00638 -0.00009 0.00000 -0.01208 -0.01294 -1.01932 X53 3.68645 0.00006 0.00000 0.01267 0.01356 3.70002 Y53 -3.20478 -0.00001 0.00000 -0.01473 -0.01523 -3.22000 Z53 2.08022 0.00005 0.00000 -0.01794 -0.01888 2.06134 X54 6.09377 -0.00013 0.00000 0.00410 0.00483 6.09860 Y54 -4.11469 0.00002 0.00000 -0.03213 -0.03270 -4.14739 Z54 1.44963 0.00000 0.00000 -0.02392 -0.02534 1.42429 X55 3.41384 -0.00003 0.00000 0.03036 0.03170 3.44554 Y55 -1.75727 -0.00007 0.00000 -0.00368 -0.00437 -1.76164 Z55 4.28441 -0.00010 0.00000 -0.02350 -0.02426 4.26015 X56 8.17693 0.00004 0.00000 0.01369 0.01470 8.19163 Y56 -3.54939 0.00005 0.00000 -0.03861 -0.03944 -3.58883 Z56 2.93155 0.00013 0.00000 -0.03487 -0.03658 2.89497 X57 6.31926 -0.00003 0.00000 -0.01023 -0.00983 6.30942 Y57 -5.28106 0.00006 0.00000 -0.03994 -0.04037 -5.32142 Z57 -0.21939 0.00007 0.00000 -0.02021 -0.02177 -0.24116 X58 5.49718 0.00014 0.00000 0.03999 0.04160 5.53878 Y58 -1.19174 -0.00004 0.00000 -0.00935 -0.01030 -1.20204 Z58 5.76192 0.00000 0.00000 -0.03505 -0.03610 5.72582 X59 1.57690 0.00011 0.00000 0.03658 0.03804 1.61494 Y59 -1.03810 -0.00009 0.00000 0.00932 0.00869 -1.02941 Z59 4.82322 -0.00006 0.00000 -0.01987 -0.02026 4.80295 X60 7.88499 -0.00010 0.00000 0.03176 0.03320 7.91819 Y60 -2.07341 0.00000 0.00000 -0.02664 -0.02767 -2.10107 Z60 5.08687 -0.00008 0.00000 -0.04106 -0.04259 5.04429 X61 10.02489 -0.00010 0.00000 0.00691 0.00779 10.03268 Y61 -4.26271 0.00006 0.00000 -0.05232 -0.05321 -4.31592 Z61 2.41212 0.00005 0.00000 -0.03928 -0.04136 2.37076 X62 5.26342 0.00005 0.00000 0.05447 0.05642 5.31984 Y62 -0.06138 -0.00007 0.00000 0.00031 -0.00079 -0.06217 Z62 7.45419 -0.00012 0.00000 -0.03981 -0.04071 7.41347 X63 9.50888 0.00001 0.00000 0.03958 0.04124 9.55012 Y63 -1.62497 0.00001 0.00000 -0.03068 -0.03191 -1.65688 Z63 6.25183 -0.00002 0.00000 -0.05046 -0.05221 6.19962 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.056421 0.001800 NO RMS Displacement 0.021805 0.001200 NO Predicted change in Energy=-1.366031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522966 -0.519783 0.698600 2 8 0 3.585080 -1.449872 0.621981 3 6 0 1.290119 -1.288683 0.207655 4 8 0 1.767060 -2.584677 -0.034494 5 6 0 -0.442872 -1.740010 -1.528900 6 8 0 -1.289316 -1.207198 -2.519149 7 6 0 -1.394692 -2.124952 -0.400252 8 8 0 -2.399668 -1.132161 -0.540486 9 6 0 -0.768152 -2.183054 0.982437 10 8 0 0.291289 -1.258265 1.205028 11 6 0 2.785656 -3.226972 2.070036 12 6 0 3.885539 -3.673267 -0.172467 13 6 0 3.016926 -2.744228 0.643303 14 6 0 -2.579080 -0.969393 -1.938252 15 6 0 -3.570785 -1.991335 -2.485335 16 6 0 -2.997740 0.449762 -2.247845 17 1 0 2.753052 0.324724 0.051858 18 1 0 2.359370 -0.180305 1.726567 19 1 0 0.077372 -2.614190 -1.926723 20 1 0 -1.827152 -3.114248 -0.595244 21 1 0 -1.523703 -1.970922 1.737341 22 1 0 -0.389513 -3.196759 1.138646 23 1 0 2.293100 -4.201299 2.057495 24 1 0 2.151275 -2.525276 2.614410 25 1 0 3.741668 -3.320589 2.588811 26 1 0 3.434453 -4.665833 -0.219388 27 1 0 4.871728 -3.758347 0.287120 28 1 0 3.990057 -3.274310 -1.182127 29 1 0 -3.635299 -1.897472 -3.571086 30 1 0 -4.560060 -1.814690 -2.057499 31 1 0 -3.260171 -3.010562 -2.249147 32 1 0 -3.126208 0.560595 -3.326278 33 1 0 -2.220639 1.133145 -1.911510 34 1 0 -3.942729 0.685589 -1.756988 35 8 0 0.377046 0.640812 -1.003866 36 6 0 0.268067 1.853847 0.582517 37 6 0 -1.079677 1.983340 0.337091 38 6 0 0.671030 -0.770629 -1.099432 39 8 0 1.484599 -0.420368 -2.080656 40 1 0 0.571790 1.225784 1.411985 41 6 0 1.278060 2.814705 0.114829 42 6 0 1.142609 3.522809 -1.084755 43 6 0 2.412139 3.027288 0.901912 44 6 0 2.117563 4.425757 -1.479111 45 1 0 0.285502 3.349766 -1.724546 46 6 0 3.385827 3.937181 0.508543 47 1 0 2.529186 2.480239 1.831942 48 6 0 3.240835 4.638150 -0.683084 49 1 0 2.005395 4.963623 -2.414034 50 1 0 4.258394 4.094411 1.131759 51 1 0 4.001022 5.344755 -0.995117 52 1 0 -1.380336 2.674264 -0.444436 53 6 0 -2.159672 1.430920 1.127296 54 6 0 -3.472663 1.787344 0.788822 55 6 0 -1.951430 0.632769 2.261827 56 6 0 -4.548323 1.336164 1.536604 57 1 0 -3.644093 2.427267 -0.069231 58 6 0 -3.027106 0.181135 3.006937 59 1 0 -0.948233 0.346682 2.549571 60 6 0 -4.328025 0.524780 2.644525 61 1 0 -5.556820 1.618519 1.258494 62 1 0 -2.853616 -0.440830 3.877504 63 1 0 -5.166239 0.168247 3.231958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1532810 0.1313507 0.0986164 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.8924608589 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.8270457682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002320 0.000040 -0.001882 Ang= 0.34 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43731372. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 301. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2631 248. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 301. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3381 122. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14667645 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0037 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012999 0.000022979 -0.000006122 2 8 0.000039493 0.000031992 -0.000000809 3 6 0.000010949 0.000012238 0.000002679 4 8 -0.000029479 -0.000025650 0.000020825 5 6 0.000011412 -0.000013920 0.000017280 6 8 0.000048384 -0.000023456 0.000060420 7 6 0.000003312 -0.000005447 -0.000005607 8 8 -0.000057348 0.000021315 -0.000059753 9 6 -0.000007255 -0.000003273 0.000004657 10 8 -0.000014465 0.000026198 -0.000024535 11 6 -0.000004488 0.000013666 -0.000003282 12 6 0.000004932 0.000008976 0.000008349 13 6 -0.000011015 0.000002916 -0.000006341 14 6 -0.000008050 -0.000006718 -0.000004984 15 6 0.000008758 -0.000015906 0.000022391 16 6 0.000024313 0.000013777 0.000042223 17 1 -0.000008130 0.000006193 0.000006635 18 1 0.000003617 0.000005139 -0.000003818 19 1 0.000001583 -0.000002010 0.000010256 20 1 -0.000008977 -0.000023872 0.000001373 21 1 -0.000026863 0.000010836 -0.000017915 22 1 0.000007920 -0.000021413 -0.000007059 23 1 -0.000026036 -0.000027087 -0.000000427 24 1 -0.000001346 0.000001164 -0.000024109 25 1 0.000015381 0.000001220 -0.000007380 26 1 -0.000023666 -0.000027478 0.000003255 27 1 0.000018364 -0.000001863 -0.000006170 28 1 0.000000152 0.000003806 0.000018802 29 1 0.000005344 -0.000002889 0.000020649 30 1 -0.000057282 0.000008239 -0.000021503 31 1 0.000009885 -0.000040432 -0.000004850 32 1 0.000004017 0.000004553 0.000010136 33 1 0.000012569 0.000031112 -0.000002653 34 1 -0.000055472 0.000022148 -0.000015518 35 8 0.000062466 -0.000085286 -0.000102061 36 6 -0.000175779 0.000015938 0.000228794 37 6 0.000006243 0.000305857 0.000059801 38 6 0.000023868 0.000010513 0.000065660 39 8 -0.000044072 0.000042813 -0.000048718 40 1 0.000073918 -0.000252026 -0.000204412 41 6 0.000131218 -0.000061511 -0.000368279 42 6 0.000014890 0.000271392 0.000431763 43 6 0.000010159 0.000066481 0.000026853 44 6 -0.000004646 -0.000051719 -0.000073264 45 1 0.000064805 0.000103804 0.000005948 46 6 -0.000014276 -0.000262709 -0.000415616 47 1 0.000024072 -0.000155018 -0.000318648 48 6 -0.000069353 0.000220595 0.000420901 49 1 -0.000024202 0.000190987 0.000357598 50 1 -0.000024494 -0.000050196 -0.000065788 51 1 -0.000081416 -0.000026143 0.000052892 52 1 0.000075614 -0.000141307 -0.000109820 53 6 0.000054563 -0.000078502 -0.000007473 54 6 -0.000047609 0.000020517 0.000030421 55 6 -0.000000090 -0.000035927 -0.000029131 56 6 0.000008712 0.000023132 0.000062877 57 1 -0.000002403 0.000017254 0.000038955 58 6 0.000060242 -0.000048556 0.000008291 59 1 0.000075437 -0.000071975 -0.000023178 60 6 -0.000069514 0.000004418 -0.000019674 61 1 -0.000045642 0.000043847 0.000033497 62 1 0.000023110 -0.000034679 -0.000058486 63 1 -0.000009335 0.000010952 -0.000006801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431763 RMS 0.000094474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13092 0.00008 0.00046 0.00049 0.00057 Eigenvalues --- 0.00062 0.00076 0.00083 0.00116 0.00123 Eigenvalues --- 0.00176 0.00184 0.00193 0.00259 0.00296 Eigenvalues --- 0.00332 0.00369 0.00401 0.00518 0.00577 Eigenvalues --- 0.00698 0.00725 0.00839 0.00947 0.01039 Eigenvalues --- 0.01126 0.01355 0.01467 0.01480 0.01678 Eigenvalues --- 0.01719 0.01865 0.01935 0.01999 0.02438 Eigenvalues --- 0.02543 0.02782 0.02983 0.03188 0.03203 Eigenvalues --- 0.03270 0.03442 0.03494 0.03662 0.03910 Eigenvalues --- 0.04239 0.04886 0.05101 0.05142 0.05195 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05573 Eigenvalues --- 0.05648 0.05908 0.05924 0.06073 0.06229 Eigenvalues --- 0.06338 0.06474 0.06519 0.06787 0.06878 Eigenvalues --- 0.07187 0.07484 0.07562 0.07764 0.07926 Eigenvalues --- 0.08238 0.08496 0.08781 0.09375 0.09609 Eigenvalues --- 0.09752 0.09874 0.10308 0.10340 0.10399 Eigenvalues --- 0.10516 0.10606 0.10672 0.11346 0.11656 Eigenvalues --- 0.11764 0.11791 0.12261 0.12572 0.12931 Eigenvalues --- 0.13223 0.13725 0.14797 0.14882 0.15712 Eigenvalues --- 0.16110 0.17493 0.18067 0.18404 0.18619 Eigenvalues --- 0.18671 0.19358 0.20025 0.20582 0.20649 Eigenvalues --- 0.20699 0.21306 0.21964 0.22079 0.22420 Eigenvalues --- 0.22801 0.23586 0.24662 0.24930 0.25559 Eigenvalues --- 0.26388 0.27249 0.29886 0.30460 0.33049 Eigenvalues --- 0.34361 0.36901 0.37671 0.37874 0.40504 Eigenvalues --- 0.40968 0.43127 0.44613 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56890 0.58133 0.60591 0.62342 0.63189 Eigenvalues --- 0.64249 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78548 Eigenvalues --- 0.79126 0.79425 0.79664 0.80693 0.80934 Eigenvalues --- 0.82947 0.83720 0.84389 0.85060 0.85264 Eigenvalues --- 0.85827 0.86236 0.86733 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94527 Eigenvalues --- 0.98186 1.01982 1.02454 1.03836 1.10726 Eigenvalues --- 1.10882 1.13482 1.13982 1.25154 1.30446 Eigenvalues --- 1.30645 1.30774 1.33142 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59717 -0.45261 0.32755 0.32281 0.21011 Z36 Y37 Z37 X38 Z38 1 -0.17269 0.16856 -0.14344 -0.13542 -0.13466 RFO step: Lambda0=3.668940290D-09 Lambda=-1.08521190D-05. Linear search not attempted -- option 19 set. TrRot= 0.000316 -0.000056 -0.000211 0.928073 0.000030 -0.928140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65730 0.00001 0.00000 -0.00228 -0.00184 -4.65914 Y1 1.48312 0.00002 0.00000 -0.00540 -0.00511 1.47801 Z1 1.29717 -0.00001 0.00000 -0.00831 -0.00847 1.28870 X2 -6.44867 0.00004 0.00000 -0.00475 -0.00418 -6.45285 Y2 3.46309 0.00003 0.00000 -0.00790 -0.00749 3.45560 Z2 1.20031 0.00000 0.00000 -0.01311 -0.01329 1.18702 X3 -2.16239 0.00001 0.00000 -0.00235 -0.00184 -2.16423 Y3 2.69529 0.00001 0.00000 -0.00272 -0.00262 2.69267 Z3 0.45709 0.00000 0.00000 -0.00442 -0.00466 0.45243 X4 -2.77143 -0.00003 0.00000 -0.00475 -0.00408 -2.77551 Y4 5.24739 -0.00003 0.00000 -0.00346 -0.00333 5.24406 Z4 0.08900 0.00002 0.00000 -0.00568 -0.00596 0.08304 X5 1.24177 0.00001 0.00000 0.00179 0.00228 1.24405 Y5 3.29570 -0.00001 0.00000 0.00262 0.00242 3.29812 Z5 -2.74797 0.00002 0.00000 0.00130 0.00099 -2.74698 X6 2.74687 0.00005 0.00000 0.00643 0.00681 2.75367 Y6 2.18647 -0.00002 0.00000 0.00474 0.00438 2.19085 Z6 -4.63963 0.00006 0.00000 0.00369 0.00338 -4.63625 X7 3.07626 0.00000 0.00000 -0.00250 -0.00194 3.07432 Y7 3.72862 -0.00001 0.00000 0.00435 0.00407 3.73269 Z7 -0.56607 -0.00001 0.00000 0.00445 0.00410 -0.56197 X8 4.75361 -0.00006 0.00000 0.00013 0.00054 4.75415 Y8 1.65942 0.00002 0.00000 0.00638 0.00598 1.66540 Z8 -0.88475 -0.00006 0.00000 0.00679 0.00645 -0.87829 X9 1.86967 -0.00001 0.00000 -0.00661 -0.00600 1.86367 Y9 3.87082 0.00000 0.00000 0.00209 0.00196 3.87278 Z9 2.03490 0.00000 0.00000 0.00261 0.00228 2.03718 X10 -0.32492 -0.00001 0.00000 -0.00523 -0.00471 -0.32963 Y10 2.34859 0.00003 0.00000 -0.00053 -0.00051 2.34808 Z10 2.36021 -0.00002 0.00000 -0.00123 -0.00149 2.35871 X11 -4.61075 0.00000 0.00000 -0.01602 -0.01519 -4.62594 Y11 6.51684 0.00001 0.00000 -0.00310 -0.00274 6.51409 Z11 4.08902 0.00000 0.00000 -0.01130 -0.01158 4.07744 X12 -6.50980 0.00000 0.00000 -0.00834 -0.00750 -6.51730 Y12 7.75756 0.00001 0.00000 -0.00942 -0.00904 7.74852 Z12 -0.13518 0.00001 0.00000 -0.01654 -0.01682 -0.15200 X13 -5.10440 -0.00001 0.00000 -0.00862 -0.00790 -5.11230 Y13 5.76674 0.00000 0.00000 -0.00596 -0.00564 5.76111 Z13 1.35296 -0.00001 0.00000 -0.01175 -0.01200 1.34096 X14 5.09881 -0.00001 0.00000 0.00514 0.00549 5.10430 Y14 1.41864 -0.00001 0.00000 0.00732 0.00684 1.42548 Z14 -3.53227 0.00000 0.00000 0.00748 0.00714 -3.52513 X15 7.19722 0.00001 0.00000 0.00452 0.00497 7.20219 Y15 3.16176 -0.00002 0.00000 0.00978 0.00914 3.17089 Z15 -4.46426 0.00002 0.00000 0.01124 0.01082 -4.45344 X16 5.58909 0.00002 0.00000 0.00968 0.00984 5.59893 Y16 -1.31111 0.00001 0.00000 0.00813 0.00760 -1.30351 Z16 -4.21667 0.00004 0.00000 0.00879 0.00851 -4.20816 X17 -5.25077 -0.00001 0.00000 0.00174 0.00205 -5.24871 Y17 -0.00351 0.00001 0.00000 -0.00718 -0.00688 -0.01039 Z17 0.00593 0.00001 0.00000 -0.00808 -0.00820 -0.00228 X18 -4.45515 0.00000 0.00000 -0.00467 -0.00425 -4.45940 Y18 0.73494 0.00001 0.00000 -0.00374 -0.00342 0.73152 Z18 3.21552 0.00000 0.00000 -0.00738 -0.00753 3.20800 X19 0.46555 0.00000 0.00000 0.00066 0.00126 0.46681 Y19 5.07741 0.00000 0.00000 0.00174 0.00157 5.07898 Z19 -3.44342 0.00001 0.00000 0.00043 0.00009 -3.44333 X20 4.10690 -0.00001 0.00000 -0.00410 -0.00343 4.10348 Y20 5.50535 -0.00002 0.00000 0.00551 0.00516 5.51051 Z20 -0.84836 0.00000 0.00000 0.00653 0.00611 -0.84225 X21 3.21891 -0.00003 0.00000 -0.00802 -0.00743 3.21148 Y21 3.25377 0.00001 0.00000 0.00327 0.00308 3.25684 Z21 3.46078 -0.00002 0.00000 0.00441 0.00406 3.46485 X22 1.37207 0.00001 0.00000 -0.00938 -0.00863 1.36344 Y22 5.84269 -0.00002 0.00000 0.00136 0.00127 5.84396 Z22 2.39939 -0.00001 0.00000 0.00255 0.00218 2.40157 X23 -3.47618 -0.00003 0.00000 -0.01999 -0.01904 -3.49522 Y23 8.23900 -0.00003 0.00000 -0.00069 -0.00042 8.23859 Z23 4.15140 0.00000 0.00000 -0.01001 -0.01035 4.14105 X24 -3.58773 0.00000 0.00000 -0.01468 -0.01393 -3.60166 Y24 5.02318 0.00000 0.00000 -0.00037 -0.00007 5.02311 Z24 5.07701 -0.00002 0.00000 -0.00866 -0.00892 5.06808 X25 -6.40135 0.00002 0.00000 -0.01866 -0.01779 -6.41914 Y25 6.86074 0.00000 0.00000 -0.00636 -0.00586 6.85488 Z25 5.05425 -0.00001 0.00000 -0.01507 -0.01533 5.03892 X26 -5.44808 -0.00002 0.00000 -0.01144 -0.01049 -5.45857 Y26 9.52545 -0.00003 0.00000 -0.00770 -0.00739 9.51806 Z26 -0.13723 0.00000 0.00000 -0.01545 -0.01579 -0.15302 X27 -8.35703 0.00002 0.00000 -0.01086 -0.00999 -8.36702 Y27 8.09635 0.00000 0.00000 -0.01185 -0.01133 8.08503 Z27 0.71698 -0.00001 0.00000 -0.02108 -0.02133 0.69564 X28 -6.76044 0.00000 0.00000 -0.00279 -0.00203 -6.76248 Y28 7.10641 0.00000 0.00000 -0.01142 -0.01107 7.09534 Z28 -2.07450 0.00002 0.00000 -0.01657 -0.01683 -2.09133 X29 7.33186 0.00001 0.00000 0.00788 0.00828 7.34015 Y29 3.05201 0.00000 0.00000 0.01032 0.00961 3.06162 Z29 -6.51997 0.00002 0.00000 0.01146 0.01104 -6.50893 X30 9.00300 -0.00006 0.00000 0.00376 0.00418 9.00718 Y30 2.58493 0.00001 0.00000 0.01180 0.01105 2.59598 Z30 -3.64792 -0.00002 0.00000 0.01382 0.01339 -3.63453 X31 6.82602 0.00001 0.00000 0.00143 0.00202 6.82804 Y31 5.12337 -0.00004 0.00000 0.00913 0.00852 5.13189 Z31 -3.94683 0.00000 0.00000 0.01104 0.01059 -3.93624 X32 5.83991 0.00000 0.00000 0.01680 0.01691 5.85682 Y32 -1.46706 0.00000 0.00000 0.00832 0.00772 -1.45934 Z32 -6.25843 0.00001 0.00000 0.00972 0.00944 -6.24899 X33 3.97290 0.00001 0.00000 0.00876 0.00885 3.98175 Y33 -2.44994 0.00003 0.00000 0.00699 0.00658 -2.44335 Z33 -3.65170 0.00000 0.00000 0.00373 0.00350 -3.64820 X34 7.29705 -0.00006 0.00000 0.00677 0.00690 7.30395 Y34 -1.99404 0.00002 0.00000 0.00993 0.00931 -1.98473 Z34 -3.28689 -0.00002 0.00000 0.01481 0.01452 -3.27237 X35 -0.82575 0.00006 0.00000 0.00776 0.00797 -0.81777 Y35 -1.03199 -0.00009 0.00000 -0.00004 -0.00008 -1.03207 Z35 -1.95838 -0.00010 0.00000 -0.00453 -0.00470 -1.96308 X36 -0.93135 -0.00018 0.00000 0.00515 0.00525 -0.92610 Y36 -3.44832 0.00002 0.00000 0.00323 0.00326 -3.44506 Z36 0.94580 0.00023 0.00000 0.00095 0.00083 0.94663 X37 1.57839 0.00001 0.00000 0.00323 0.00329 1.58168 Y37 -3.96440 0.00031 0.00000 -0.00069 -0.00084 -3.96524 Z37 0.50267 0.00006 0.00000 -0.00436 -0.00451 0.49817 X38 -1.07107 0.00002 0.00000 0.00303 0.00342 -1.06765 Y38 1.68630 0.00001 0.00000 -0.00080 -0.00083 1.68547 Z38 -2.03673 0.00007 0.00000 -0.00293 -0.00316 -2.03989 X39 -2.64315 -0.00004 0.00000 0.00614 0.00647 -2.63668 Y39 1.27766 0.00004 0.00000 -0.00139 -0.00136 1.27630 Z39 -3.93451 -0.00005 0.00000 -0.00579 -0.00599 -3.94049 X40 -1.39218 0.00007 0.00000 0.01206 0.01227 -1.37991 Y40 -2.26583 -0.00025 0.00000 0.00062 0.00072 -2.26511 Z40 2.55340 -0.00020 0.00000 0.00291 0.00277 2.55618 X41 -3.01944 0.00013 0.00000 -0.00070 -0.00072 -3.02016 Y41 -4.99787 -0.00006 0.00000 0.00978 0.00993 -4.98794 Z41 -0.03383 -0.00037 0.00000 0.00494 0.00490 -0.02892 X42 -2.88021 0.00001 0.00000 -0.01565 -0.01580 -2.89601 Y42 -6.26677 0.00027 0.00000 0.02660 0.02668 -6.24009 Z42 -2.35015 0.00043 0.00000 -0.00266 -0.00267 -2.35282 X43 -5.21849 0.00001 0.00000 0.00937 0.00936 -5.20913 Y43 -5.20970 0.00007 0.00000 -0.00297 -0.00264 -5.21234 Z43 1.41041 0.00003 0.00000 0.01858 0.01858 1.42899 X44 -4.89234 0.00000 0.00000 -0.01962 -0.01988 -4.91223 Y44 -7.72069 -0.00005 0.00000 0.02729 0.02749 -7.69320 Z44 -3.18609 -0.00007 0.00000 0.00469 0.00475 -3.18134 X45 -1.21417 0.00006 0.00000 -0.02491 -0.02506 -1.23923 Y45 -6.08013 0.00010 0.00000 0.04126 0.04120 -6.03893 Z45 -3.52556 0.00001 0.00000 -0.01409 -0.01413 -3.53969 X46 -7.22977 -0.00001 0.00000 0.00571 0.00559 -7.22418 Y46 -6.67699 -0.00026 0.00000 -0.00274 -0.00229 -6.67928 Z46 0.57584 -0.00042 0.00000 0.02596 0.02604 0.60188 X47 -5.34943 0.00002 0.00000 0.02058 0.02067 -5.32877 Y47 -4.22697 -0.00016 0.00000 -0.01373 -0.01335 -4.24032 Z47 3.20583 -0.00032 0.00000 0.02366 0.02364 3.22947 X48 -7.07134 -0.00007 0.00000 -0.00869 -0.00894 -7.08029 Y48 -7.93516 0.00022 0.00000 0.01192 0.01230 -7.92286 Z48 -1.72470 0.00042 0.00000 0.01922 0.01932 -1.70538 X49 -4.76843 -0.00002 0.00000 -0.03161 -0.03197 -4.80039 Y49 -8.68478 0.00019 0.00000 0.04013 0.04028 -8.64450 Z49 -4.99014 0.00036 0.00000 -0.00110 -0.00102 -4.99116 X50 -8.92092 -0.00002 0.00000 0.01399 0.01387 -8.90705 Y50 -6.82940 -0.00005 0.00000 -0.01358 -0.01300 -6.84239 Z50 1.72082 -0.00007 0.00000 0.03691 0.03702 1.75784 X51 -8.64065 -0.00008 0.00000 -0.01148 -0.01182 -8.65247 Y51 -9.07327 -0.00003 0.00000 0.01148 0.01195 -9.06131 Z51 -2.38527 0.00005 0.00000 0.02518 0.02534 -2.35993 X52 2.01845 0.00008 0.00000 -0.00133 -0.00138 2.01707 Y52 -5.26770 -0.00014 0.00000 -0.00360 -0.00382 -5.27152 Z52 -1.01932 -0.00011 0.00000 -0.00438 -0.00450 -1.02382 X53 3.70002 0.00005 0.00000 0.00673 0.00686 3.70688 Y53 -3.22000 -0.00008 0.00000 -0.00768 -0.00793 -3.22794 Z53 2.06134 -0.00001 0.00000 -0.00529 -0.00549 2.05586 X54 6.09860 -0.00005 0.00000 0.00417 0.00423 6.10284 Y54 -4.14739 0.00002 0.00000 -0.01409 -0.01452 -4.16192 Z54 1.42429 0.00003 0.00000 -0.00540 -0.00562 1.41867 X55 3.44554 0.00000 0.00000 0.01128 0.01156 3.45709 Y55 -1.76164 -0.00004 0.00000 -0.00694 -0.00713 -1.76877 Z55 4.26015 -0.00003 0.00000 -0.00526 -0.00549 4.25466 X56 8.19163 0.00001 0.00000 0.00584 0.00596 8.19760 Y56 -3.58883 0.00002 0.00000 -0.01927 -0.01981 -3.60864 Z56 2.89497 0.00006 0.00000 -0.00558 -0.00585 2.88912 X57 6.30942 0.00000 0.00000 0.00129 0.00124 6.31067 Y57 -5.32142 0.00002 0.00000 -0.01475 -0.01524 -5.33666 Z57 -0.24116 0.00004 0.00000 -0.00531 -0.00551 -0.24667 X58 5.53878 0.00006 0.00000 0.01263 0.01296 5.55174 Y58 -1.20204 -0.00005 0.00000 -0.01274 -0.01303 -1.21507 Z58 5.72582 0.00001 0.00000 -0.00519 -0.00547 5.72035 X59 1.61494 0.00008 0.00000 0.01332 0.01365 1.62859 Y59 -1.02941 -0.00007 0.00000 -0.00252 -0.00257 -1.03198 Z59 4.80295 -0.00002 0.00000 -0.00467 -0.00489 4.79807 X60 7.91819 -0.00007 0.00000 0.01014 0.01040 7.92860 Y60 -2.10107 0.00000 0.00000 -0.01864 -0.01911 -2.12018 Z60 5.04429 -0.00002 0.00000 -0.00563 -0.00593 5.03835 X61 10.03268 -0.00005 0.00000 0.00409 0.00416 10.03684 Y61 -4.31592 0.00004 0.00000 -0.02343 -0.02411 -4.34003 Z61 2.37076 0.00003 0.00000 -0.00589 -0.00618 2.36459 X62 5.31984 0.00002 0.00000 0.01587 0.01632 5.33615 Y62 -0.06217 -0.00003 0.00000 -0.01216 -0.01240 -0.07457 Z62 7.41347 -0.00006 0.00000 -0.00530 -0.00560 7.40787 X63 9.55012 -0.00001 0.00000 0.01157 0.01188 9.56200 Y63 -1.65688 0.00001 0.00000 -0.02253 -0.02308 -1.67996 Z63 6.19962 -0.00001 0.00000 -0.00618 -0.00652 6.19310 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.041203 0.001800 NO RMS Displacement 0.011507 0.001200 NO Predicted change in Energy=-5.527107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524533 -0.509617 0.697725 2 8 0 3.589463 -1.436608 0.622771 3 6 0 1.293441 -1.284006 0.211130 4 8 0 1.773959 -2.579542 -0.026393 5 6 0 -0.439757 -1.748191 -1.521662 6 8 0 -1.288927 -1.222107 -2.513211 7 6 0 -1.389162 -2.131111 -0.390347 8 8 0 -2.397040 -1.141874 -0.533756 9 6 0 -0.761201 -2.181320 0.991979 10 8 0 0.295672 -1.252490 1.209539 11 6 0 2.798547 -3.211340 2.078243 12 6 0 3.895963 -3.661449 -0.164679 13 6 0 3.025667 -2.732658 0.649524 14 6 0 -2.578589 -0.985631 -1.931930 15 6 0 -3.567799 -2.012712 -2.473617 16 6 0 -3.001872 0.430864 -2.246580 17 1 0 2.751281 0.333464 0.047957 18 1 0 2.361179 -0.167191 1.724767 19 1 0 0.082737 -2.622453 -1.916270 20 1 0 -1.818920 -3.122449 -0.580647 21 1 0 -1.516703 -1.968139 1.746612 22 1 0 -0.379491 -3.193207 1.152305 23 1 0 2.309898 -4.187599 2.069887 24 1 0 2.162127 -2.510203 2.620911 25 1 0 3.755664 -3.299361 2.595949 26 1 0 3.448340 -4.655700 -0.207422 27 1 0 4.883266 -3.741538 0.293405 28 1 0 3.997281 -3.265507 -1.175845 29 1 0 -3.633647 -1.923648 -3.559679 30 1 0 -4.557091 -1.837180 -2.045637 31 1 0 -3.253972 -3.029950 -2.233399 32 1 0 -3.133710 0.536758 -3.325073 33 1 0 -2.225675 1.117632 -1.915139 34 1 0 -3.945918 0.666076 -1.753943 35 8 0 0.372530 0.637194 -1.008499 36 6 0 0.262187 1.854496 0.575984 37 6 0 -1.084850 1.983002 0.326656 38 6 0 0.671420 -0.773441 -1.097558 39 8 0 1.483241 -0.425400 -2.081243 40 1 0 0.562753 1.231077 1.409052 41 6 0 1.274220 2.812114 0.107143 42 6 0 1.147114 3.507575 -1.099439 43 6 0 2.401360 3.035506 0.901336 44 6 0 2.122799 4.410406 -1.492878 45 1 0 0.296475 3.323675 -1.745230 46 6 0 3.375575 3.945501 0.508884 47 1 0 2.512280 2.497124 1.836322 48 6 0 3.238510 4.634925 -0.689231 49 1 0 2.017316 4.938564 -2.433124 50 1 0 4.242462 4.111617 1.137851 51 1 0 3.999043 5.341910 -1.000417 52 1 0 -1.384075 2.672193 -0.457605 53 6 0 -2.166562 1.435256 1.118047 54 6 0 -3.479040 1.791638 0.777609 55 6 0 -1.959886 0.641187 2.255725 56 6 0 -4.555502 1.344122 1.526570 57 1 0 -3.649651 2.428468 -0.082913 58 6 0 -3.036231 0.193549 3.002156 59 1 0 -0.957148 0.355486 2.545293 60 6 0 -4.336605 0.536814 2.637653 61 1 0 -5.563675 1.625967 1.246783 62 1 0 -2.863793 -0.425249 3.875112 63 1 0 -5.175493 0.183078 3.225803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535414 0.1312244 0.0985702 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3829.9473685533 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3829.8819575551 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001920 0.000252 -0.000838 Ang= 0.24 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43571163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3807. Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 3785 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3807. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 3786 371. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668056 A.U. after 12 cycles NFock= 12 Conv=0.38D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008535 -0.000021581 -0.000002103 2 8 0.000017529 -0.000012913 -0.000001443 3 6 -0.000002683 -0.000009688 0.000003441 4 8 -0.000011329 0.000011863 0.000004735 5 6 0.000007701 0.000006165 -0.000007658 6 8 -0.000025183 0.000017582 0.000005994 7 6 0.000000623 -0.000004699 0.000003647 8 8 0.000012083 -0.000021054 0.000009771 9 6 -0.000002052 0.000000337 0.000003628 10 8 -0.000007304 0.000009240 -0.000011635 11 6 -0.000013431 -0.000010445 -0.000004394 12 6 -0.000010797 -0.000003439 -0.000003661 13 6 0.000001166 -0.000007307 0.000007626 14 6 0.000000966 0.000006746 0.000015107 15 6 0.000000658 0.000004530 -0.000002686 16 6 -0.000030463 -0.000007716 0.000003479 17 1 0.000004929 0.000002786 0.000010279 18 1 0.000001810 -0.000004125 -0.000015139 19 1 0.000001996 0.000004292 -0.000002656 20 1 0.000005437 0.000002730 0.000001004 21 1 -0.000009717 -0.000002800 0.000004960 22 1 0.000002969 -0.000006360 -0.000002683 23 1 0.000005593 0.000007280 -0.000000042 24 1 0.000000666 -0.000007173 0.000003435 25 1 0.000012347 -0.000006100 -0.000007385 26 1 0.000001910 0.000005247 0.000000159 27 1 0.000014854 -0.000004709 -0.000004800 28 1 -0.000000716 0.000006337 0.000014152 29 1 0.000002000 -0.000000034 0.000012752 30 1 0.000005714 -0.000012172 0.000007820 31 1 0.000007268 -0.000001632 -0.000001991 32 1 -0.000001723 -0.000006914 -0.000008702 33 1 0.000014090 0.000015911 -0.000015991 34 1 0.000025407 -0.000018547 0.000013324 35 8 -0.000048316 0.000071010 0.000044836 36 6 -0.000055981 -0.000067070 -0.000035027 37 6 0.000179131 -0.000201328 -0.000140693 38 6 0.000001657 0.000028742 -0.000013782 39 8 0.000049327 -0.000046776 0.000042675 40 1 -0.000093072 0.000221818 0.000164969 41 6 -0.000144019 0.000007331 0.000225209 42 6 -0.000047989 -0.000179697 -0.000267971 43 6 0.000011641 -0.000065145 -0.000083399 44 6 -0.000023164 0.000066863 0.000091168 45 1 -0.000128006 -0.000066959 0.000038650 46 6 0.000047998 0.000192187 0.000215099 47 1 -0.000012268 0.000077363 0.000140883 48 6 0.000110500 -0.000123711 -0.000272508 49 1 0.000013937 -0.000092299 -0.000168458 50 1 0.000084216 0.000036443 -0.000008925 51 1 0.000118415 0.000053658 -0.000015156 52 1 -0.000029397 0.000120555 0.000009477 53 6 0.000018445 0.000025732 0.000030848 54 6 -0.000062109 0.000010596 -0.000000787 55 6 -0.000023169 -0.000012352 -0.000031866 56 6 0.000016452 0.000006149 0.000027289 57 1 -0.000015869 0.000024113 0.000017947 58 6 0.000056432 -0.000008183 -0.000008691 59 1 0.000033895 -0.000033729 -0.000017426 60 6 -0.000045637 0.000015499 -0.000010246 61 1 -0.000054102 0.000020688 0.000020411 62 1 0.000008024 -0.000016859 -0.000026022 63 1 -0.000007824 0.000003726 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272508 RMS 0.000063084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13099 0.00009 0.00035 0.00049 0.00057 Eigenvalues --- 0.00061 0.00082 0.00088 0.00116 0.00125 Eigenvalues --- 0.00177 0.00185 0.00193 0.00259 0.00296 Eigenvalues --- 0.00328 0.00369 0.00403 0.00513 0.00576 Eigenvalues --- 0.00690 0.00724 0.00839 0.00947 0.01034 Eigenvalues --- 0.01126 0.01336 0.01466 0.01480 0.01677 Eigenvalues --- 0.01719 0.01866 0.01935 0.01999 0.02438 Eigenvalues --- 0.02543 0.02782 0.02983 0.03188 0.03203 Eigenvalues --- 0.03270 0.03444 0.03495 0.03663 0.03912 Eigenvalues --- 0.04239 0.04887 0.05101 0.05143 0.05195 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05574 Eigenvalues --- 0.05648 0.05908 0.05924 0.06073 0.06229 Eigenvalues --- 0.06338 0.06475 0.06519 0.06787 0.06878 Eigenvalues --- 0.07187 0.07484 0.07562 0.07764 0.07927 Eigenvalues --- 0.08238 0.08496 0.08781 0.09375 0.09609 Eigenvalues --- 0.09752 0.09874 0.10308 0.10346 0.10400 Eigenvalues --- 0.10516 0.10606 0.10673 0.11346 0.11656 Eigenvalues --- 0.11764 0.11792 0.12262 0.12573 0.12931 Eigenvalues --- 0.13224 0.13726 0.14797 0.14882 0.15712 Eigenvalues --- 0.16114 0.17492 0.18095 0.18404 0.18620 Eigenvalues --- 0.18671 0.19358 0.20025 0.20582 0.20649 Eigenvalues --- 0.20699 0.21307 0.21963 0.22079 0.22420 Eigenvalues --- 0.22801 0.23589 0.24665 0.24930 0.25559 Eigenvalues --- 0.26388 0.27249 0.29886 0.30460 0.33049 Eigenvalues --- 0.34365 0.36901 0.37670 0.37874 0.40502 Eigenvalues --- 0.40967 0.43128 0.44614 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56892 0.58133 0.60591 0.62342 0.63189 Eigenvalues --- 0.64250 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78548 Eigenvalues --- 0.79126 0.79425 0.79664 0.80693 0.80935 Eigenvalues --- 0.82950 0.83720 0.84389 0.85060 0.85264 Eigenvalues --- 0.85828 0.86236 0.86732 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94528 Eigenvalues --- 0.98187 1.01983 1.02454 1.03835 1.10726 Eigenvalues --- 1.10881 1.13485 1.13982 1.25168 1.30447 Eigenvalues --- 1.30646 1.30774 1.33146 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59701 -0.45275 0.32760 0.32234 0.21053 Z36 Y37 Z37 X38 Z38 1 -0.17290 0.16789 -0.14269 -0.13532 -0.13471 RFO step: Lambda0=1.527774458D-08 Lambda=-4.11867854D-06. Linear search not attempted -- option 19 set. TrRot= 0.000029 0.000172 -0.000037 0.000011 0.000008 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65914 0.00001 0.00000 0.00052 0.00052 -4.65862 Y1 1.47801 -0.00002 0.00000 0.00034 0.00041 1.47842 Z1 1.28870 0.00000 0.00000 -0.00160 -0.00159 1.28711 X2 -6.45285 0.00002 0.00000 0.00007 0.00003 -6.45282 Y2 3.45560 -0.00001 0.00000 -0.00012 -0.00009 3.45551 Z2 1.18702 0.00000 0.00000 -0.00115 -0.00113 1.18589 X3 -2.16423 0.00000 0.00000 0.00036 0.00033 -2.16390 Y3 2.69267 -0.00001 0.00000 0.00153 0.00166 2.69432 Z3 0.45243 0.00000 0.00000 -0.00008 -0.00009 0.45234 X4 -2.77551 -0.00001 0.00000 -0.00015 -0.00023 -2.77575 Y4 5.24406 0.00001 0.00000 0.00155 0.00166 5.24573 Z4 0.08304 0.00000 0.00000 0.00100 0.00099 0.08403 X5 1.24405 0.00001 0.00000 0.00163 0.00156 1.24561 Y5 3.29812 0.00001 0.00000 0.00209 0.00229 3.30041 Z5 -2.74698 -0.00001 0.00000 0.00121 0.00116 -2.74582 X6 2.75367 -0.00003 0.00000 0.00154 0.00148 2.75515 Y6 2.19085 0.00002 0.00000 0.00375 0.00399 2.19484 Z6 -4.63625 0.00001 0.00000 0.00030 0.00024 -4.63601 X7 3.07432 0.00000 0.00000 0.00160 0.00154 3.07586 Y7 3.73269 0.00000 0.00000 -0.00093 -0.00069 3.73200 Z7 -0.56197 0.00000 0.00000 0.00169 0.00163 -0.56035 X8 4.75415 0.00001 0.00000 -0.00093 -0.00095 4.75321 Y8 1.66540 -0.00002 0.00000 -0.00309 -0.00281 1.66259 Z8 -0.87829 0.00001 0.00000 0.00101 0.00093 -0.87736 X9 1.86367 0.00000 0.00000 0.00044 0.00040 1.86407 Y9 3.87278 0.00000 0.00000 0.00010 0.00032 3.87310 Z9 2.03718 0.00000 0.00000 0.00102 0.00097 2.03815 X10 -0.32963 -0.00001 0.00000 -0.00027 -0.00027 -0.32990 Y10 2.34808 0.00001 0.00000 0.00099 0.00116 2.34924 Z10 2.35871 -0.00001 0.00000 0.00038 0.00034 2.35906 X11 -4.62594 -0.00001 0.00000 -0.00111 -0.00118 -4.62712 Y11 6.51409 -0.00001 0.00000 -0.00219 -0.00212 6.51197 Z11 4.07744 0.00000 0.00000 0.00171 0.00171 4.07915 X12 -6.51730 -0.00001 0.00000 -0.00046 -0.00060 -6.51790 Y12 7.74852 0.00000 0.00000 0.00107 0.00110 7.74962 Z12 -0.15200 0.00000 0.00000 0.00232 0.00234 -0.14966 X13 -5.11230 0.00000 0.00000 -0.00045 -0.00054 -5.11284 Y13 5.76111 -0.00001 0.00000 0.00006 0.00012 5.76122 Z13 1.34096 0.00001 0.00000 0.00098 0.00098 1.34194 X14 5.10430 0.00000 0.00000 -0.00007 -0.00010 5.10420 Y14 1.42548 0.00001 0.00000 -0.00133 -0.00104 1.42444 Z14 -3.52513 0.00002 0.00000 0.00093 0.00085 -3.52428 X15 7.20219 0.00000 0.00000 0.00379 0.00371 7.20590 Y15 3.17089 0.00000 0.00000 -0.00416 -0.00383 3.16706 Z15 -4.45344 0.00000 0.00000 0.00401 0.00392 -4.44952 X16 5.59893 -0.00003 0.00000 -0.00436 -0.00434 5.59459 Y16 -1.30351 -0.00001 0.00000 -0.00155 -0.00126 -1.30476 Z16 -4.20816 0.00000 0.00000 -0.00204 -0.00213 -4.21029 X17 -5.24871 0.00000 0.00000 0.00147 0.00150 -5.24721 Y17 -0.01039 0.00000 0.00000 0.00088 0.00093 -0.00946 Z17 -0.00228 0.00001 0.00000 -0.00256 -0.00255 -0.00483 X18 -4.45940 0.00000 0.00000 0.00009 0.00013 -4.45927 Y18 0.73152 0.00000 0.00000 -0.00065 -0.00057 0.73095 Z18 3.20800 -0.00002 0.00000 -0.00198 -0.00198 3.20601 X19 0.46681 0.00000 0.00000 0.00216 0.00205 0.46886 Y19 5.07898 0.00000 0.00000 0.00299 0.00317 5.08215 Z19 -3.44333 0.00000 0.00000 0.00277 0.00272 -3.44060 X20 4.10348 0.00001 0.00000 0.00400 0.00390 4.10738 Y20 5.51051 0.00000 0.00000 -0.00206 -0.00180 5.50871 Z20 -0.84225 0.00000 0.00000 0.00266 0.00259 -0.83966 X21 3.21148 -0.00001 0.00000 -0.00072 -0.00073 3.21075 Y21 3.25684 0.00000 0.00000 0.00031 0.00056 3.25740 Z21 3.46485 0.00000 0.00000 0.00216 0.00210 3.46694 X22 1.36344 0.00000 0.00000 0.00090 0.00082 1.36426 Y22 5.84396 -0.00001 0.00000 0.00045 0.00065 5.84461 Z22 2.40157 0.00000 0.00000 -0.00017 -0.00022 2.40135 X23 -3.49522 0.00001 0.00000 -0.00121 -0.00133 -3.49655 Y23 8.23859 0.00001 0.00000 -0.00214 -0.00204 8.23654 Z23 4.14105 0.00000 0.00000 0.00339 0.00339 4.14443 X24 -3.60166 0.00000 0.00000 -0.00125 -0.00129 -3.60295 Y24 5.02311 -0.00001 0.00000 -0.00297 -0.00288 5.02024 Z24 5.06808 0.00000 0.00000 0.00075 0.00074 5.06883 X25 -6.41914 0.00001 0.00000 -0.00133 -0.00141 -6.42055 Y25 6.85488 -0.00001 0.00000 -0.00315 -0.00312 6.85177 Z25 5.03892 -0.00001 0.00000 0.00152 0.00154 5.04046 X26 -5.45857 0.00000 0.00000 -0.00067 -0.00085 -5.45942 Y26 9.51806 0.00001 0.00000 0.00122 0.00128 9.51933 Z26 -0.15302 0.00000 0.00000 0.00393 0.00394 -0.14909 X27 -8.36702 0.00001 0.00000 -0.00061 -0.00075 -8.36777 Y27 8.08503 0.00000 0.00000 0.00012 0.00011 8.08514 Z27 0.69564 0.00000 0.00000 0.00224 0.00227 0.69792 X28 -6.76248 0.00000 0.00000 -0.00006 -0.00020 -6.76268 Y28 7.09534 0.00001 0.00000 0.00265 0.00267 7.09801 Z28 -2.09133 0.00001 0.00000 0.00175 0.00177 -2.08955 X29 7.34015 0.00000 0.00000 0.00515 0.00506 7.34521 Y29 3.06162 0.00000 0.00000 -0.00239 -0.00206 3.05956 Z29 -6.50893 0.00001 0.00000 0.00404 0.00394 -6.50498 X30 9.00718 0.00001 0.00000 0.00212 0.00207 9.00925 Y30 2.59598 -0.00001 0.00000 -0.00874 -0.00837 2.58760 Z30 -3.63453 0.00001 0.00000 0.00490 0.00479 -3.62975 X31 6.82804 0.00001 0.00000 0.00734 0.00722 6.83527 Y31 5.13189 0.00000 0.00000 -0.00384 -0.00352 5.12837 Z31 -3.93624 0.00000 0.00000 0.00570 0.00561 -3.93063 X32 5.85682 0.00000 0.00000 -0.00464 -0.00463 5.85219 Y32 -1.45934 -0.00001 0.00000 0.00053 0.00083 -1.45851 Z32 -6.24899 -0.00001 0.00000 -0.00223 -0.00232 -6.25131 X33 3.98175 0.00001 0.00000 -0.00628 -0.00623 3.97552 Y33 -2.44335 0.00002 0.00000 0.00043 0.00069 -2.44267 Z33 -3.64820 -0.00002 0.00000 -0.00383 -0.00390 -3.65210 X34 7.30395 0.00003 0.00000 -0.00532 -0.00527 7.29867 Y34 -1.98473 -0.00002 0.00000 -0.00564 -0.00531 -1.99005 Z34 -3.27237 0.00001 0.00000 -0.00294 -0.00304 -3.27541 X35 -0.81777 -0.00005 0.00000 -0.00018 -0.00015 -0.81792 Y35 -1.03207 0.00007 0.00000 0.00165 0.00180 -1.03027 Z35 -1.96308 0.00004 0.00000 0.00130 0.00127 -1.96180 X36 -0.92610 -0.00006 0.00000 -0.00129 -0.00118 -0.92728 Y36 -3.44506 -0.00007 0.00000 0.00020 0.00035 -3.44471 Z36 0.94663 -0.00004 0.00000 0.00006 0.00003 0.94666 X37 1.58168 0.00018 0.00000 -0.00105 -0.00093 1.58075 Y37 -3.96524 -0.00020 0.00000 0.00101 0.00121 -3.96403 Z37 0.49817 -0.00014 0.00000 -0.00094 -0.00099 0.49718 X38 -1.06765 0.00000 0.00000 0.00109 0.00107 -1.06658 Y38 1.68547 0.00003 0.00000 0.00223 0.00238 1.68785 Z38 -2.03989 -0.00001 0.00000 0.00011 0.00008 -2.03980 X39 -2.63668 0.00005 0.00000 0.00207 0.00204 -2.63464 Y39 1.27630 -0.00005 0.00000 0.00185 0.00197 1.27827 Z39 -3.94049 0.00004 0.00000 -0.00017 -0.00018 -3.94068 X40 -1.37991 -0.00009 0.00000 -0.00247 -0.00237 -1.38227 Y40 -2.26511 0.00022 0.00000 0.00252 0.00266 -2.26245 Z40 2.55618 0.00016 0.00000 -0.00056 -0.00059 2.55559 X41 -3.02016 -0.00014 0.00000 -0.00034 -0.00020 -3.02036 Y41 -4.98794 0.00001 0.00000 -0.00178 -0.00167 -4.98961 Z41 -0.02892 0.00023 0.00000 0.00055 0.00053 -0.02839 X42 -2.89601 -0.00005 0.00000 0.00235 0.00250 -2.89351 Y42 -6.24009 -0.00018 0.00000 -0.00807 -0.00796 -6.24805 Z42 -2.35282 -0.00027 0.00000 0.00306 0.00305 -2.34978 X43 -5.20913 0.00001 0.00000 -0.00214 -0.00199 -5.21112 Y43 -5.21234 -0.00007 0.00000 0.00306 0.00312 -5.20922 Z43 1.42899 -0.00008 0.00000 -0.00194 -0.00193 1.42706 X44 -4.91223 -0.00002 0.00000 0.00298 0.00315 -4.90908 Y44 -7.69320 0.00007 0.00000 -0.00817 -0.00811 -7.70130 Z44 -3.18134 0.00009 0.00000 0.00254 0.00254 -3.17880 X45 -1.23923 -0.00013 0.00000 0.00416 0.00429 -1.23494 Y45 -6.03893 -0.00007 0.00000 -0.01375 -0.01360 -6.05253 Z45 -3.53969 0.00004 0.00000 0.00543 0.00540 -3.53429 X46 -7.22418 0.00005 0.00000 -0.00159 -0.00142 -7.22560 Y46 -6.67928 0.00019 0.00000 0.00310 0.00312 -6.67616 Z46 0.60188 0.00022 0.00000 -0.00249 -0.00246 0.59941 X47 -5.32877 -0.00001 0.00000 -0.00414 -0.00400 -5.33276 Y47 -4.24032 0.00008 0.00000 0.00698 0.00704 -4.23328 Z47 3.22947 0.00014 0.00000 -0.00355 -0.00354 3.22593 X48 -7.08029 0.00011 0.00000 0.00105 0.00123 -7.07905 Y48 -7.92286 -0.00012 0.00000 -0.00251 -0.00249 -7.92535 Z48 -1.70538 -0.00027 0.00000 -0.00021 -0.00018 -1.70557 X49 -4.80039 0.00001 0.00000 0.00527 0.00545 -4.79494 Y49 -8.64450 -0.00009 0.00000 -0.01302 -0.01296 -8.65746 Z49 -4.99116 -0.00017 0.00000 0.00449 0.00449 -4.98667 X50 -8.90705 0.00008 0.00000 -0.00307 -0.00287 -8.90992 Y50 -6.84239 0.00004 0.00000 0.00703 0.00701 -6.83538 Z50 1.75784 -0.00001 0.00000 -0.00453 -0.00449 1.75334 X51 -8.65247 0.00012 0.00000 0.00155 0.00175 -8.65071 Y51 -9.06131 0.00005 0.00000 -0.00240 -0.00242 -9.06374 Z51 -2.35993 -0.00002 0.00000 -0.00057 -0.00054 -2.36047 X52 2.01707 -0.00003 0.00000 -0.00132 -0.00119 2.01588 Y52 -5.27152 0.00012 0.00000 0.00401 0.00422 -5.26730 Z52 -1.02382 0.00001 0.00000 -0.00267 -0.00273 -1.02655 X53 3.70688 0.00002 0.00000 -0.00114 -0.00102 3.70586 Y53 -3.22794 0.00003 0.00000 0.00178 0.00203 -3.22591 Z53 2.05586 0.00003 0.00000 -0.00148 -0.00154 2.05431 X54 6.10284 -0.00006 0.00000 -0.00151 -0.00138 6.10145 Y54 -4.16192 0.00001 0.00000 0.00209 0.00240 -4.15952 Z54 1.41867 0.00000 0.00000 -0.00228 -0.00237 1.41630 X55 3.45709 -0.00002 0.00000 -0.00058 -0.00047 3.45662 Y55 -1.76877 -0.00001 0.00000 0.00194 0.00219 -1.76658 Z55 4.25466 -0.00003 0.00000 -0.00176 -0.00183 4.25284 X56 8.19760 0.00002 0.00000 -0.00104 -0.00091 8.19669 Y56 -3.60864 0.00001 0.00000 0.00270 0.00305 -3.60559 Z56 2.88912 0.00003 0.00000 -0.00333 -0.00344 2.88569 X57 6.31067 -0.00002 0.00000 -0.00237 -0.00223 6.30844 Y57 -5.33666 0.00002 0.00000 0.00189 0.00220 -5.33446 Z57 -0.24667 0.00002 0.00000 -0.00211 -0.00220 -0.24887 X58 5.55174 0.00006 0.00000 0.00005 0.00015 5.55189 Y58 -1.21507 -0.00001 0.00000 0.00313 0.00342 -1.21165 Z58 5.72035 -0.00001 0.00000 -0.00313 -0.00322 5.71714 X59 1.62859 0.00003 0.00000 -0.00048 -0.00039 1.62820 Y59 -1.03198 -0.00003 0.00000 0.00133 0.00154 -1.03045 Z59 4.79807 -0.00002 0.00000 -0.00114 -0.00119 4.79688 X60 7.92860 -0.00005 0.00000 -0.00024 -0.00012 7.92848 Y60 -2.12018 0.00002 0.00000 0.00354 0.00388 -2.11630 Z60 5.03835 -0.00001 0.00000 -0.00394 -0.00404 5.03431 X61 10.03684 -0.00005 0.00000 -0.00145 -0.00130 10.03554 Y61 -4.34003 0.00002 0.00000 0.00257 0.00296 -4.33708 Z61 2.36459 0.00002 0.00000 -0.00376 -0.00388 2.36071 X62 5.33615 0.00001 0.00000 0.00068 0.00078 5.33693 Y62 -0.07457 -0.00002 0.00000 0.00363 0.00391 -0.07066 Z62 7.40787 -0.00003 0.00000 -0.00349 -0.00357 7.40429 X63 9.56200 -0.00001 0.00000 0.00016 0.00028 9.56228 Y63 -1.67996 0.00000 0.00000 0.00430 0.00468 -1.67528 Z63 6.19310 0.00000 0.00000 -0.00488 -0.00499 6.18810 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013602 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-2.037666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.524316 -0.511183 0.695749 2 8 0 3.589039 -1.438312 0.620152 3 6 0 1.292885 -1.285421 0.209896 4 8 0 1.773047 -2.581021 -0.027964 5 6 0 -0.441719 -1.748276 -1.521934 6 8 0 -1.290843 -1.222113 -2.513410 7 6 0 -1.391081 -2.129879 -0.390215 8 8 0 -2.397393 -1.138839 -0.533015 9 6 0 -0.762006 -2.181610 0.991512 10 8 0 0.295755 -1.253758 1.208908 11 6 0 2.798337 -3.212455 2.076419 12 6 0 3.894681 -3.663483 -0.166873 13 6 0 3.024982 -2.734245 0.647466 14 6 0 -2.579684 -0.982683 -1.931119 15 6 0 -3.571721 -2.007846 -2.471423 16 6 0 -3.000219 0.434607 -2.246337 17 1 0 2.750735 0.331862 0.045868 18 1 0 2.361610 -0.168732 1.722862 19 1 0 0.080044 -2.623063 -1.916421 20 1 0 -1.822654 -3.120500 -0.580436 21 1 0 -1.516556 -1.968616 1.747125 22 1 0 -0.380878 -3.193933 1.150480 23 1 0 2.309329 -4.188561 2.068548 24 1 0 2.162424 -2.510932 2.619211 25 1 0 3.755650 -3.300654 2.593677 26 1 0 3.446740 -4.657624 -0.209197 27 1 0 4.882122 -3.743743 0.290814 28 1 0 3.995718 -3.267838 -1.178175 29 1 0 -3.638502 -1.919138 -3.557442 30 1 0 -4.560211 -1.829662 -2.042444 31 1 0 -3.260097 -3.025771 -2.231044 32 1 0 -3.132098 0.540112 -3.324861 33 1 0 -2.222487 1.119974 -1.915720 34 1 0 -3.943750 0.672153 -1.753639 35 8 0 0.372655 0.636813 -1.007581 36 6 0 0.263845 1.854096 0.577024 37 6 0 -1.083292 1.982886 0.327672 38 6 0 0.670299 -0.774252 -1.098210 39 8 0 1.481407 -0.425835 -2.082111 40 1 0 0.565190 1.228934 1.409269 41 6 0 1.275494 2.812534 0.108690 42 6 0 1.146465 3.511838 -1.096020 43 6 0 2.404253 3.032613 0.901250 44 6 0 2.122062 4.414518 -1.489539 45 1 0 0.294222 3.331493 -1.740291 46 6 0 3.378433 3.942386 0.508709 47 1 0 2.516559 2.491737 1.834978 48 6 0 3.239512 4.635304 -0.687673 49 1 0 2.014972 4.945636 -2.428340 50 1 0 4.246625 4.105841 1.136342 51 1 0 3.999983 5.342075 -0.998899 52 1 0 -1.382153 2.671133 -0.457061 53 6 0 -2.164875 1.434743 1.118805 54 6 0 -3.477094 1.791741 0.778580 55 6 0 -1.958436 0.639813 2.255794 56 6 0 -4.553699 1.343913 1.527065 57 1 0 -3.647289 2.429295 -0.081414 58 6 0 -3.034967 0.191555 3.001569 59 1 0 -0.955814 0.353829 2.545205 60 6 0 -4.335138 0.535391 2.637265 61 1 0 -5.561639 1.626442 1.247558 62 1 0 -2.862798 -0.428115 3.873902 63 1 0 -5.174136 0.181255 3.224973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1535469 0.1312568 0.0985630 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.0840121057 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.0185877746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 -0.000163 0.000200 Ang= -0.04 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= 43616907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3812. Iteration 1 A*A^-1 deviation from orthogonality is 5.63D-15 for 3798 2236. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3812. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3809 2225. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668172 A.U. after 11 cycles NFock= 11 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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008129 0.000008917 0.000001015 2 8 -0.000002981 0.000007338 0.000002466 3 6 0.000001787 0.000008955 0.000002309 4 8 -0.000000515 -0.000001457 0.000003839 5 6 0.000010818 -0.000000211 0.000012218 6 8 0.000049451 -0.000020522 0.000017915 7 6 0.000008731 -0.000000227 -0.000004699 8 8 -0.000029022 0.000032038 -0.000015606 9 6 -0.000001206 -0.000002002 0.000004395 10 8 0.000005173 0.000004210 -0.000001021 11 6 0.000002884 -0.000003195 -0.000005445 12 6 0.000003517 -0.000002040 -0.000000175 13 6 -0.000002525 0.000005380 0.000004300 14 6 0.000002731 -0.000000778 -0.000009210 15 6 0.000008123 -0.000006499 0.000026164 16 6 0.000015345 0.000021894 0.000024541 17 1 -0.000004045 0.000001024 -0.000000506 18 1 -0.000004301 0.000002836 0.000003655 19 1 0.000004825 -0.000010423 0.000008324 20 1 -0.000010725 -0.000023816 0.000003010 21 1 -0.000000537 0.000000581 0.000000673 22 1 0.000000872 -0.000002156 0.000002702 23 1 -0.000002082 -0.000004447 0.000000757 24 1 -0.000003183 0.000004846 -0.000002647 25 1 -0.000002325 -0.000000267 0.000002969 26 1 -0.000002821 -0.000003531 0.000001946 27 1 -0.000002667 0.000000515 0.000003291 28 1 0.000000977 0.000002160 0.000009580 29 1 0.000002999 -0.000001197 0.000000562 30 1 -0.000045270 0.000014036 -0.000020147 31 1 0.000004847 -0.000035659 -0.000002318 32 1 0.000006074 -0.000000311 -0.000012386 33 1 0.000003551 0.000006053 0.000001606 34 1 -0.000029334 0.000018615 -0.000019629 35 8 0.000012145 -0.000051237 -0.000033402 36 6 -0.000066605 0.000054112 0.000104334 37 6 -0.000027997 0.000147695 0.000064696 38 6 0.000017933 0.000004082 0.000028294 39 8 -0.000023967 0.000008513 -0.000024202 40 1 0.000048007 -0.000117287 -0.000100631 41 6 0.000035175 0.000012827 -0.000090273 42 6 -0.000013220 0.000044349 0.000070617 43 6 -0.000031918 -0.000001869 0.000002052 44 6 0.000037160 -0.000001922 -0.000026367 45 1 0.000033958 0.000019685 -0.000022388 46 6 0.000010543 -0.000039283 -0.000069020 47 1 -0.000004316 -0.000020532 -0.000052756 48 6 -0.000034068 0.000039922 0.000078508 49 1 0.000004687 0.000029609 0.000051472 50 1 -0.000020417 -0.000006024 -0.000000558 51 1 -0.000010812 -0.000000457 0.000010662 52 1 0.000035450 -0.000091385 -0.000077356 53 6 -0.000007601 -0.000026028 -0.000008809 54 6 0.000004241 -0.000005844 0.000009078 55 6 -0.000010737 -0.000006024 0.000005084 56 6 0.000004925 0.000003192 0.000009058 57 1 0.000007484 -0.000008778 0.000000670 58 6 -0.000005934 -0.000002234 0.000010649 59 1 -0.000006810 -0.000014136 0.000002053 60 6 0.000004416 -0.000001535 0.000004501 61 1 0.000019501 0.000002475 0.000001096 62 1 -0.000001308 0.000001634 0.000001978 63 1 0.000009045 0.000005818 0.000006506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147695 RMS 0.000028677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.13103 0.00009 0.00033 0.00049 0.00053 Eigenvalues --- 0.00061 0.00082 0.00095 0.00117 0.00128 Eigenvalues --- 0.00178 0.00187 0.00193 0.00259 0.00296 Eigenvalues --- 0.00327 0.00369 0.00404 0.00514 0.00576 Eigenvalues --- 0.00688 0.00724 0.00839 0.00948 0.01033 Eigenvalues --- 0.01126 0.01321 0.01466 0.01480 0.01677 Eigenvalues --- 0.01719 0.01866 0.01935 0.01999 0.02438 Eigenvalues --- 0.02544 0.02782 0.02984 0.03188 0.03204 Eigenvalues --- 0.03271 0.03446 0.03497 0.03664 0.03915 Eigenvalues --- 0.04238 0.04890 0.05101 0.05144 0.05195 Eigenvalues --- 0.05247 0.05291 0.05318 0.05519 0.05574 Eigenvalues --- 0.05649 0.05908 0.05925 0.06073 0.06230 Eigenvalues --- 0.06338 0.06475 0.06520 0.06788 0.06878 Eigenvalues --- 0.07187 0.07484 0.07562 0.07764 0.07928 Eigenvalues --- 0.08241 0.08496 0.08782 0.09375 0.09609 Eigenvalues --- 0.09753 0.09874 0.10308 0.10357 0.10400 Eigenvalues --- 0.10516 0.10606 0.10673 0.11347 0.11656 Eigenvalues --- 0.11764 0.11792 0.12264 0.12574 0.12931 Eigenvalues --- 0.13225 0.13726 0.14797 0.14882 0.15712 Eigenvalues --- 0.16116 0.17492 0.18111 0.18404 0.18620 Eigenvalues --- 0.18672 0.19358 0.20026 0.20582 0.20649 Eigenvalues --- 0.20699 0.21307 0.21963 0.22079 0.22420 Eigenvalues --- 0.22801 0.23591 0.24665 0.24931 0.25559 Eigenvalues --- 0.26388 0.27249 0.29886 0.30460 0.33049 Eigenvalues --- 0.34368 0.36901 0.37670 0.37875 0.40503 Eigenvalues --- 0.40967 0.43128 0.44614 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56894 0.58133 0.60591 0.62342 0.63188 Eigenvalues --- 0.64251 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78551 Eigenvalues --- 0.79126 0.79426 0.79664 0.80694 0.80935 Eigenvalues --- 0.82951 0.83720 0.84388 0.85060 0.85265 Eigenvalues --- 0.85828 0.86236 0.86732 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94528 Eigenvalues --- 0.98187 1.01983 1.02455 1.03836 1.10726 Eigenvalues --- 1.10881 1.13486 1.13982 1.25176 1.30450 Eigenvalues --- 1.30646 1.30774 1.33150 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59689 -0.45272 0.32759 0.32224 0.21078 Z36 Y37 Z37 X38 Z38 1 -0.17307 0.16761 -0.14241 -0.13522 -0.13472 RFO step: Lambda0=3.610238372D-09 Lambda=-1.85424916D-06. Linear search not attempted -- option 19 set. TrRot= -0.000235 -0.000027 0.000086 -0.315105 -0.000046 0.315135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65862 -0.00001 0.00000 0.00160 0.00126 -4.65736 Y1 1.47842 0.00001 0.00000 0.00264 0.00249 1.48091 Z1 1.28711 0.00000 0.00000 0.00653 0.00639 1.29350 X2 -6.45282 0.00000 0.00000 0.00387 0.00348 -6.44935 Y2 3.45551 0.00001 0.00000 0.00493 0.00473 3.46024 Z2 1.18589 0.00000 0.00000 0.01086 0.01062 1.19651 X3 -2.16390 0.00000 0.00000 0.00160 0.00126 -2.16264 Y3 2.69432 0.00001 0.00000 -0.00020 -0.00029 2.69403 Z3 0.45234 0.00000 0.00000 0.00217 0.00212 0.45446 X4 -2.77575 0.00000 0.00000 0.00347 0.00308 -2.77267 Y4 5.24573 0.00000 0.00000 0.00037 0.00026 5.24599 Z4 0.08403 0.00000 0.00000 0.00258 0.00247 0.08650 X5 1.24561 0.00001 0.00000 -0.00273 -0.00295 1.24266 Y5 3.30041 0.00000 0.00000 -0.00380 -0.00383 3.29659 Z5 -2.74582 0.00001 0.00000 -0.00299 -0.00290 -2.74872 X6 2.75515 0.00005 0.00000 -0.00647 -0.00657 2.74859 Y6 2.19484 -0.00002 0.00000 -0.00621 -0.00622 2.18862 Z6 -4.63601 0.00002 0.00000 -0.00459 -0.00442 -4.64043 X7 3.07586 0.00001 0.00000 0.00072 0.00039 3.07625 Y7 3.73200 0.00000 0.00000 -0.00406 -0.00400 3.72800 Z7 -0.56035 0.00000 0.00000 -0.00583 -0.00567 -0.56602 X8 4.75321 -0.00003 0.00000 -0.00048 -0.00072 4.75248 Y8 1.66259 0.00003 0.00000 -0.00462 -0.00451 1.65808 Z8 -0.87736 -0.00002 0.00000 -0.00777 -0.00750 -0.88486 X9 1.86407 0.00000 0.00000 0.00492 0.00448 1.86855 Y9 3.87310 0.00000 0.00000 -0.00336 -0.00331 3.86979 Z9 2.03815 0.00000 0.00000 -0.00389 -0.00378 2.03437 X10 -0.32990 0.00001 0.00000 0.00417 0.00377 -0.32614 Y10 2.34924 0.00000 0.00000 -0.00157 -0.00157 2.34767 Z10 2.35906 0.00000 0.00000 -0.00062 -0.00058 2.35847 X11 -4.62712 0.00000 0.00000 0.01441 0.01380 -4.61332 Y11 6.51197 0.00000 0.00000 0.00202 0.00191 6.51388 Z11 4.07915 -0.00001 0.00000 0.00722 0.00701 4.08617 X12 -6.51790 0.00000 0.00000 0.00612 0.00566 -6.51224 Y12 7.74962 0.00000 0.00000 0.00536 0.00513 7.75475 Z12 -0.14966 0.00000 0.00000 0.01216 0.01185 -0.13781 X13 -5.11284 0.00000 0.00000 0.00719 0.00672 -5.10611 Y13 5.76122 0.00001 0.00000 0.00322 0.00306 5.76428 Z13 1.34194 0.00000 0.00000 0.00822 0.00800 1.34994 X14 5.10420 0.00000 0.00000 -0.00498 -0.00510 5.09910 Y14 1.42444 0.00000 0.00000 -0.00611 -0.00603 1.41841 Z14 -3.52428 -0.00001 0.00000 -0.00821 -0.00792 -3.53220 X15 7.20590 0.00001 0.00000 -0.00633 -0.00647 7.19943 Y15 3.16706 -0.00001 0.00000 -0.00717 -0.00704 3.16002 Z15 -4.44952 0.00003 0.00000 -0.01286 -0.01251 -4.46203 X16 5.59459 0.00002 0.00000 -0.00675 -0.00676 5.58782 Y16 -1.30476 0.00002 0.00000 -0.00651 -0.00643 -1.31119 Z16 -4.21029 0.00002 0.00000 -0.00750 -0.00715 -4.21744 X17 -5.24721 0.00000 0.00000 -0.00274 -0.00297 -5.25018 Y17 -0.00946 0.00000 0.00000 0.00392 0.00374 -0.00572 Z17 -0.00483 0.00000 0.00000 0.00699 0.00685 0.00202 X18 -4.45927 0.00000 0.00000 0.00426 0.00387 -4.45541 Y18 0.73095 0.00000 0.00000 0.00169 0.00157 0.73252 Z18 3.20601 0.00000 0.00000 0.00588 0.00576 3.21178 X19 0.46886 0.00000 0.00000 -0.00221 -0.00244 0.46642 Y19 5.08215 -0.00001 0.00000 -0.00352 -0.00358 5.07857 Z19 -3.44060 0.00001 0.00000 -0.00276 -0.00273 -3.44333 X20 4.10738 -0.00001 0.00000 0.00086 0.00050 4.10788 Y20 5.50871 -0.00002 0.00000 -0.00454 -0.00446 5.50425 Z20 -0.83966 0.00000 0.00000 -0.00774 -0.00755 -0.84722 X21 3.21075 0.00000 0.00000 0.00670 0.00621 3.21697 Y21 3.25740 0.00000 0.00000 -0.00500 -0.00488 3.25251 Z21 3.46694 0.00000 0.00000 -0.00626 -0.00608 3.46086 X22 1.36426 0.00000 0.00000 0.00722 0.00671 1.37097 Y22 5.84461 0.00000 0.00000 -0.00300 -0.00296 5.84165 Z22 2.40135 0.00000 0.00000 -0.00263 -0.00257 2.39878 X23 -3.49655 0.00000 0.00000 0.01666 0.01599 -3.48056 Y23 8.23654 0.00000 0.00000 0.00060 0.00053 8.23708 Z23 4.14443 0.00000 0.00000 0.00499 0.00481 4.14924 X24 -3.60295 0.00000 0.00000 0.01478 0.01418 -3.58878 Y24 5.02024 0.00000 0.00000 0.00061 0.00055 5.02079 Z24 5.06883 0.00000 0.00000 0.00463 0.00449 5.07332 X25 -6.42055 0.00000 0.00000 0.01703 0.01637 -6.40417 Y25 6.85177 0.00000 0.00000 0.00403 0.00388 6.85564 Z25 5.04046 0.00000 0.00000 0.01136 0.01107 5.05153 X26 -5.45942 0.00000 0.00000 0.00815 0.00764 -5.45178 Y26 9.51933 0.00000 0.00000 0.00412 0.00393 9.52326 Z26 -0.14909 0.00000 0.00000 0.01025 0.00996 -0.13912 X27 -8.36777 0.00000 0.00000 0.00856 0.00805 -8.35972 Y27 8.08514 0.00000 0.00000 0.00722 0.00696 8.09210 Z27 0.69792 0.00000 0.00000 0.01669 0.01630 0.71422 X28 -6.76268 0.00000 0.00000 0.00072 0.00036 -6.76232 Y28 7.09801 0.00000 0.00000 0.00631 0.00605 7.10406 Z28 -2.08955 0.00001 0.00000 0.01258 0.01227 -2.07728 X29 7.34521 0.00000 0.00000 -0.01013 -0.01017 7.33504 Y29 3.05956 0.00000 0.00000 -0.00826 -0.00816 3.05141 Z29 -6.50498 0.00000 0.00000 -0.01306 -0.01269 -6.51768 X30 9.00925 -0.00005 0.00000 -0.00504 -0.00519 9.00406 Y30 2.58760 0.00001 0.00000 -0.00694 -0.00675 2.58085 Z30 -3.62975 -0.00002 0.00000 -0.01594 -0.01550 -3.64525 X31 6.83527 0.00000 0.00000 -0.00507 -0.00529 6.82998 Y31 5.12837 -0.00004 0.00000 -0.00695 -0.00682 5.12155 Z31 -3.93063 0.00000 0.00000 -0.01317 -0.01286 -3.94349 X32 5.85219 0.00001 0.00000 -0.01142 -0.01134 5.84085 Y32 -1.45851 0.00000 0.00000 -0.00791 -0.00785 -1.46636 Z32 -6.25131 -0.00001 0.00000 -0.00801 -0.00765 -6.25896 X33 3.97552 0.00000 0.00000 -0.00549 -0.00549 3.97002 Y33 -2.44267 0.00001 0.00000 -0.00606 -0.00602 -2.44868 Z33 -3.65210 0.00000 0.00000 -0.00299 -0.00269 -3.65479 X34 7.29867 -0.00003 0.00000 -0.00461 -0.00464 7.29403 Y34 -1.99005 0.00002 0.00000 -0.00586 -0.00571 -1.99576 Z34 -3.27541 -0.00002 0.00000 -0.01113 -0.01070 -3.28611 X35 -0.81792 0.00001 0.00000 -0.00371 -0.00383 -0.82175 Y35 -1.03027 -0.00005 0.00000 -0.00158 -0.00166 -1.03193 Z35 -1.96180 -0.00003 0.00000 0.00030 0.00037 -1.96143 X36 -0.92728 -0.00007 0.00000 -0.00162 -0.00180 -0.92908 Y36 -3.44471 0.00005 0.00000 -0.00205 -0.00209 -3.44680 Z36 0.94666 0.00010 0.00000 -0.00083 -0.00073 0.94593 X37 1.58075 -0.00003 0.00000 -0.00027 -0.00041 1.58034 Y37 -3.96403 0.00015 0.00000 0.00111 0.00114 -3.96289 Z37 0.49718 0.00006 0.00000 0.00392 0.00414 0.50132 X38 -1.06658 0.00002 0.00000 -0.00289 -0.00309 -1.06967 Y38 1.68785 0.00000 0.00000 -0.00176 -0.00185 1.68600 Z38 -2.03980 0.00003 0.00000 0.00073 0.00074 -2.03906 X39 -2.63464 -0.00002 0.00000 -0.00601 -0.00611 -2.64075 Y39 1.27827 0.00001 0.00000 -0.00060 -0.00076 1.27751 Z39 -3.94068 -0.00002 0.00000 0.00280 0.00275 -3.93793 X40 -1.38227 0.00005 0.00000 -0.00520 -0.00547 -1.38775 Y40 -2.26245 -0.00012 0.00000 -0.00457 -0.00460 -2.26705 Z40 2.55559 -0.00010 0.00000 -0.00106 -0.00100 2.55459 X41 -3.02036 0.00004 0.00000 0.00144 0.00136 -3.01900 Y41 -4.98961 0.00001 0.00000 -0.00316 -0.00328 -4.99289 Z41 -0.02839 -0.00009 0.00000 -0.00498 -0.00496 -0.03335 X42 -2.89351 -0.00001 0.00000 0.00848 0.00853 -2.88498 Y42 -6.24805 0.00004 0.00000 -0.00627 -0.00642 -6.25447 Z42 -2.34978 0.00007 0.00000 -0.00253 -0.00249 -2.35226 X43 -5.21112 -0.00003 0.00000 -0.00333 -0.00347 -5.21459 Y43 -5.20922 0.00000 0.00000 -0.00070 -0.00086 -5.21008 Z43 1.42706 0.00000 0.00000 -0.01174 -0.01181 1.41525 X44 -4.90908 0.00004 0.00000 0.01085 0.01098 -4.89809 Y44 -7.70130 0.00000 0.00000 -0.00721 -0.00743 -7.70873 Z44 -3.17880 -0.00003 0.00000 -0.00646 -0.00648 -3.18528 X45 -1.23494 0.00003 0.00000 0.01231 0.01241 -1.22253 Y45 -6.05253 0.00002 0.00000 -0.00836 -0.00847 -6.06100 Z45 -3.53429 -0.00002 0.00000 0.00228 0.00239 -3.53189 X46 -7.22560 0.00001 0.00000 -0.00116 -0.00122 -7.22682 Y46 -6.67616 -0.00004 0.00000 -0.00126 -0.00149 -6.67766 Z46 0.59941 -0.00007 0.00000 -0.01581 -0.01595 0.58347 X47 -5.33276 0.00000 0.00000 -0.00880 -0.00905 -5.34181 Y47 -4.23328 -0.00002 0.00000 0.00182 0.00168 -4.23160 Z47 3.22593 -0.00005 0.00000 -0.01374 -0.01383 3.21209 X48 -7.07905 -0.00003 0.00000 0.00587 0.00595 -7.07310 Y48 -7.92535 0.00004 0.00000 -0.00449 -0.00475 -7.93010 Z48 -1.70557 0.00008 0.00000 -0.01323 -0.01334 -1.71891 X49 -4.79494 0.00000 0.00000 0.01646 0.01670 -4.77824 Y49 -8.65746 0.00003 0.00000 -0.00992 -0.01016 -8.66762 Z49 -4.98667 0.00005 0.00000 -0.00439 -0.00439 -4.99106 X50 -8.90992 -0.00002 0.00000 -0.00502 -0.00513 -8.91505 Y50 -6.83538 -0.00001 0.00000 0.00107 0.00081 -6.83458 Z50 1.75334 0.00000 0.00000 -0.02108 -0.02129 1.73205 X51 -8.65071 -0.00001 0.00000 0.00763 0.00777 -8.64294 Y51 -9.06374 0.00000 0.00000 -0.00508 -0.00540 -9.06914 Z51 -2.36047 0.00001 0.00000 -0.01643 -0.01659 -2.37706 X52 2.01588 0.00004 0.00000 0.00440 0.00437 2.02025 Y52 -5.26730 -0.00009 0.00000 0.00002 0.00004 -5.26725 Z52 -1.02655 -0.00008 0.00000 0.00563 0.00588 -1.02067 X53 3.70586 -0.00001 0.00000 -0.00357 -0.00380 3.70206 Y53 -3.22591 -0.00003 0.00000 0.00442 0.00454 -3.22137 Z53 2.05431 -0.00001 0.00000 0.00687 0.00716 2.06147 X54 6.10145 0.00000 0.00000 -0.00004 -0.00021 6.10124 Y54 -4.15952 -0.00001 0.00000 0.01236 0.01254 -4.14698 Z54 1.41630 0.00001 0.00000 0.00781 0.00822 1.42452 X55 3.45662 -0.00001 0.00000 -0.00964 -0.01001 3.44661 Y55 -1.76658 -0.00001 0.00000 0.00081 0.00095 -1.76563 Z55 4.25284 0.00001 0.00000 0.00864 0.00890 4.26174 X56 8.19669 0.00000 0.00000 -0.00272 -0.00297 8.19371 Y56 -3.60559 0.00000 0.00000 0.01746 0.01772 -3.58787 Z56 2.88569 0.00001 0.00000 0.00976 0.01025 2.89594 X57 6.30844 0.00001 0.00000 0.00495 0.00489 6.31332 Y57 -5.33446 -0.00001 0.00000 0.01462 0.01478 -5.31968 Z57 -0.24887 0.00000 0.00000 0.00685 0.00729 -0.24158 X58 5.55189 -0.00001 0.00000 -0.01237 -0.01282 5.53907 Y58 -1.21165 0.00000 0.00000 0.00549 0.00571 -1.20594 Z58 5.71714 0.00001 0.00000 0.01090 0.01125 5.72838 X59 1.62820 -0.00001 0.00000 -0.01223 -0.01264 1.61556 Y59 -1.03045 -0.00001 0.00000 -0.00528 -0.00519 -1.03563 Z59 4.79688 0.00000 0.00000 0.00833 0.00850 4.80538 X60 7.92848 0.00000 0.00000 -0.00890 -0.00929 7.91919 Y60 -2.11630 0.00000 0.00000 0.01406 0.01434 -2.10197 Z60 5.03431 0.00000 0.00000 0.01138 0.01184 5.04615 X61 10.03554 0.00002 0.00000 0.00017 -0.00004 10.03550 Y61 -4.33708 0.00000 0.00000 0.02418 0.02449 -4.31259 Z61 2.36071 0.00000 0.00000 0.01007 0.01066 2.37136 X62 5.33693 0.00000 0.00000 -0.01726 -0.01781 5.31912 Y62 -0.07066 0.00000 0.00000 0.00264 0.00288 -0.06778 Z62 7.40429 0.00000 0.00000 0.01222 0.01253 7.41683 X63 9.56228 0.00001 0.00000 -0.01100 -0.01146 9.55082 Y63 -1.67528 0.00001 0.00000 0.01810 0.01845 -1.65683 Z63 6.18810 0.00001 0.00000 0.01292 0.01345 6.20155 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.024485 0.001800 NO RMS Displacement 0.007993 0.001200 NO Predicted change in Energy=-9.444186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.522929 -0.517222 0.697958 2 8 0 3.585544 -1.446789 0.622476 3 6 0 1.290505 -1.287396 0.208067 4 8 0 1.768278 -2.583402 -0.032566 5 6 0 -0.442495 -1.742100 -1.527462 6 8 0 -1.289192 -1.211200 -2.518505 7 6 0 -1.394107 -2.125253 -0.398161 8 8 0 -2.398711 -1.132369 -0.539703 9 6 0 -0.767292 -2.181508 0.984428 10 8 0 0.291973 -1.256295 1.205665 11 6 0 2.787157 -3.222416 2.072703 12 6 0 3.887565 -3.670874 -0.168988 13 6 0 3.018216 -2.741400 0.645419 14 6 0 -2.578530 -0.971744 -1.937611 15 6 0 -3.571015 -1.993828 -2.482703 16 6 0 -2.996586 0.447035 -2.249188 17 1 0 2.752645 0.326634 0.050267 18 1 0 2.359131 -0.176595 1.725503 19 1 0 0.078044 -2.616740 -1.923833 20 1 0 -1.826867 -3.114672 -0.591655 21 1 0 -1.522636 -1.968607 1.739285 22 1 0 -0.388485 -3.194968 1.141720 23 1 0 2.295815 -4.197305 2.061417 24 1 0 2.151748 -2.520665 2.615750 25 1 0 3.743078 -3.314162 2.591895 26 1 0 3.437390 -4.663851 -0.214597 27 1 0 4.873711 -3.754500 0.290867 28 1 0 3.991949 -3.273210 -1.179126 29 1 0 -3.635752 -1.901753 -3.568565 30 1 0 -4.559962 -1.815665 -2.054976 31 1 0 -3.261171 -3.012833 -2.244830 32 1 0 -3.125955 0.556182 -3.327672 33 1 0 -2.218763 1.130370 -1.914626 34 1 0 -3.940922 0.684101 -1.757913 35 8 0 0.375141 0.639725 -1.005928 36 6 0 0.266537 1.853638 0.580855 37 6 0 -1.081000 1.982650 0.334218 38 6 0 0.670780 -0.771421 -1.099566 39 8 0 1.483983 -0.422115 -2.081557 40 1 0 0.568903 1.227779 1.411629 41 6 0 1.277605 2.812513 0.112531 42 6 0 1.145467 3.515875 -1.089280 43 6 0 2.409295 3.028659 0.902025 44 6 0 2.120793 4.418803 -1.482796 45 1 0 0.290865 3.338713 -1.731422 46 6 0 3.383341 3.938498 0.509425 47 1 0 2.524026 2.484569 1.833452 48 6 0 3.241298 4.635526 -0.683999 49 1 0 2.011177 4.953232 -2.419275 50 1 0 4.253909 4.098669 1.134640 51 1 0 4.001615 5.342437 -0.995290 52 1 0 -1.381618 2.673278 -0.448059 53 6 0 -2.161288 1.432293 1.125596 54 6 0 -3.474482 1.787120 0.786480 55 6 0 -1.952785 0.636756 2.261824 56 6 0 -4.549892 1.336216 1.534873 57 1 0 -3.646439 2.425366 -0.072649 58 6 0 -3.028122 0.185645 3.007684 59 1 0 -0.949493 0.352360 2.550575 60 6 0 -4.329213 0.527036 2.644201 61 1 0 -5.558626 1.616791 1.256006 62 1 0 -2.854267 -0.434448 3.879391 63 1 0 -5.167271 0.170455 3.231836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533858 0.1313098 0.0986476 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.1952612805 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.1298370135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001151 -0.000002 0.000545 Ang= -0.15 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43685568. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3782. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3490 3170. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3782. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3811 2224. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668065 A.U. after 9 cycles NFock= 9 Conv=0.96D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004012 -0.000002238 -0.000001043 2 8 -0.000004556 0.000002877 -0.000002943 3 6 -0.000000829 -0.000000742 0.000003444 4 8 0.000009245 -0.000013344 -0.000002812 5 6 0.000005267 0.000006773 0.000001639 6 8 0.000004330 0.000006612 0.000003406 7 6 -0.000000217 -0.000002019 0.000002540 8 8 0.000000979 -0.000004687 0.000010041 9 6 -0.000003141 0.000001877 0.000005279 10 8 -0.000006605 0.000001506 -0.000003998 11 6 0.000001670 -0.000001257 0.000004368 12 6 0.000004571 0.000000410 0.000003646 13 6 -0.000002877 -0.000003392 -0.000002379 14 6 0.000001573 -0.000002650 0.000004054 15 6 0.000005641 0.000005428 0.000002644 16 6 0.000002094 0.000002144 0.000001827 17 1 0.000000416 -0.000003857 -0.000003555 18 1 0.000000270 -0.000001035 -0.000000937 19 1 0.000002254 0.000001495 0.000001313 20 1 0.000003753 0.000001124 -0.000000182 21 1 -0.000005116 0.000001434 -0.000004827 22 1 0.000000629 -0.000006602 0.000000326 23 1 0.000001670 0.000001761 0.000001521 24 1 0.000000673 -0.000002304 0.000001693 25 1 -0.000007742 0.000001853 0.000003654 26 1 0.000001921 -0.000000419 0.000001035 27 1 -0.000007306 0.000002530 0.000002525 28 1 -0.000001292 -0.000002584 -0.000009129 29 1 0.000002580 0.000000084 0.000000982 30 1 0.000000408 -0.000003000 0.000002232 31 1 0.000001461 -0.000000247 0.000001791 32 1 0.000001442 -0.000000562 0.000001856 33 1 -0.000002628 -0.000005401 0.000003492 34 1 0.000000417 -0.000004053 0.000003038 35 8 -0.000022375 0.000036386 0.000009660 36 6 -0.000031115 -0.000054248 -0.000015099 37 6 0.000114737 -0.000087343 -0.000085669 38 6 -0.000003390 0.000011528 -0.000003646 39 8 0.000017954 -0.000021511 0.000019649 40 1 -0.000041244 0.000114987 0.000095596 41 6 -0.000017029 -0.000011260 0.000023475 42 6 0.000013764 -0.000019940 -0.000034936 43 6 0.000013225 0.000006893 -0.000000622 44 6 -0.000013408 0.000007436 -0.000009858 45 1 -0.000005525 0.000002925 -0.000003101 46 6 -0.000015892 0.000020250 0.000012703 47 1 -0.000002418 0.000014898 0.000022837 48 6 0.000011171 -0.000027148 -0.000034901 49 1 0.000003409 -0.000012512 -0.000029527 50 1 -0.000002832 -0.000002761 0.000004207 51 1 0.000001392 -0.000004765 -0.000008712 52 1 -0.000007684 0.000050852 -0.000009500 53 6 0.000022707 0.000007670 0.000004382 54 6 -0.000016723 0.000005402 0.000004821 55 6 -0.000004928 0.000006108 0.000007943 56 6 -0.000001576 -0.000008336 -0.000005643 57 1 -0.000003824 0.000004065 0.000001039 58 6 0.000022166 -0.000014030 -0.000008554 59 1 0.000020873 -0.000019050 -0.000008339 60 6 -0.000025399 0.000012254 0.000012279 61 1 -0.000029259 0.000007535 0.000008184 62 1 0.000001779 -0.000003203 -0.000001670 63 1 -0.000013523 -0.000000598 -0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114987 RMS 0.000020173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.13107 0.00010 0.00036 0.00049 0.00053 Eigenvalues --- 0.00059 0.00080 0.00088 0.00116 0.00126 Eigenvalues --- 0.00177 0.00186 0.00193 0.00259 0.00295 Eigenvalues --- 0.00326 0.00369 0.00404 0.00511 0.00576 Eigenvalues --- 0.00687 0.00724 0.00838 0.00948 0.01029 Eigenvalues --- 0.01125 0.01304 0.01466 0.01480 0.01677 Eigenvalues --- 0.01719 0.01866 0.01935 0.01999 0.02438 Eigenvalues --- 0.02544 0.02782 0.02984 0.03187 0.03204 Eigenvalues --- 0.03271 0.03448 0.03497 0.03664 0.03916 Eigenvalues --- 0.04238 0.04893 0.05101 0.05145 0.05195 Eigenvalues --- 0.05247 0.05292 0.05318 0.05519 0.05574 Eigenvalues --- 0.05649 0.05908 0.05925 0.06073 0.06230 Eigenvalues --- 0.06338 0.06476 0.06521 0.06788 0.06878 Eigenvalues --- 0.07187 0.07484 0.07563 0.07765 0.07929 Eigenvalues --- 0.08242 0.08497 0.08782 0.09375 0.09609 Eigenvalues --- 0.09753 0.09874 0.10308 0.10362 0.10400 Eigenvalues --- 0.10516 0.10606 0.10673 0.11346 0.11656 Eigenvalues --- 0.11764 0.11792 0.12268 0.12575 0.12932 Eigenvalues --- 0.13224 0.13726 0.14797 0.14882 0.15712 Eigenvalues --- 0.16118 0.17492 0.18127 0.18404 0.18620 Eigenvalues --- 0.18670 0.19358 0.20027 0.20582 0.20650 Eigenvalues --- 0.20699 0.21306 0.21964 0.22079 0.22419 Eigenvalues --- 0.22801 0.23592 0.24666 0.24930 0.25559 Eigenvalues --- 0.26388 0.27249 0.29886 0.30461 0.33050 Eigenvalues --- 0.34369 0.36901 0.37670 0.37874 0.40505 Eigenvalues --- 0.40968 0.43128 0.44613 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56895 0.58133 0.60591 0.62342 0.63189 Eigenvalues --- 0.64252 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78552 Eigenvalues --- 0.79126 0.79426 0.79664 0.80695 0.80935 Eigenvalues --- 0.82952 0.83720 0.84389 0.85060 0.85264 Eigenvalues --- 0.85828 0.86236 0.86733 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94528 Eigenvalues --- 0.98188 1.01983 1.02455 1.03836 1.10726 Eigenvalues --- 1.10882 1.13487 1.13983 1.25182 1.30450 Eigenvalues --- 1.30647 1.30774 1.33153 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59677 -0.45270 0.32744 0.32221 0.21096 Z36 Y37 Z37 X38 Z38 1 -0.17326 0.16732 -0.14224 -0.13521 -0.13462 RFO step: Lambda0=6.186720761D-09 Lambda=-4.93936175D-07. Linear search not attempted -- option 19 set. TrRot= 0.000012 0.000097 -0.000007 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65736 0.00000 0.00000 0.00009 0.00010 -4.65726 Y1 1.48091 0.00000 0.00000 0.00059 0.00067 1.48158 Z1 1.29350 0.00000 0.00000 -0.00080 -0.00080 1.29270 X2 -6.44935 0.00000 0.00000 -0.00014 -0.00013 -6.44948 Y2 3.46024 0.00000 0.00000 0.00039 0.00047 3.46071 Z2 1.19651 0.00000 0.00000 -0.00095 -0.00094 1.19557 X3 -2.16264 0.00000 0.00000 0.00007 0.00008 -2.16256 Y3 2.69403 0.00000 0.00000 0.00103 0.00113 2.69516 Z3 0.45446 0.00000 0.00000 -0.00017 -0.00017 0.45430 X4 -2.77267 0.00001 0.00000 -0.00005 -0.00005 -2.77272 Y4 5.24599 -0.00001 0.00000 0.00098 0.00107 5.24706 Z4 0.08650 0.00000 0.00000 0.00015 0.00015 0.08665 X5 1.24266 0.00001 0.00000 0.00072 0.00071 1.24338 Y5 3.29659 0.00001 0.00000 0.00113 0.00123 3.29782 Z5 -2.74872 0.00000 0.00000 0.00030 0.00029 -2.74842 X6 2.74859 0.00000 0.00000 0.00075 0.00074 2.74933 Y6 2.18862 0.00001 0.00000 0.00141 0.00151 2.19013 Z6 -4.64043 0.00000 0.00000 0.00017 0.00015 -4.64028 X7 3.07625 0.00000 0.00000 0.00060 0.00060 3.07685 Y7 3.72800 0.00000 0.00000 0.00015 0.00026 3.72826 Z7 -0.56602 0.00000 0.00000 0.00053 0.00051 -0.56550 X8 4.75248 0.00000 0.00000 -0.00022 -0.00022 4.75227 Y8 1.65808 0.00000 0.00000 -0.00055 -0.00044 1.65763 Z8 -0.88486 0.00001 0.00000 0.00048 0.00045 -0.88441 X9 1.86855 0.00000 0.00000 0.00008 0.00009 1.86864 Y9 3.86979 0.00000 0.00000 0.00051 0.00061 3.87040 Z9 2.03437 0.00001 0.00000 0.00026 0.00025 2.03462 X10 -0.32614 -0.00001 0.00000 -0.00018 -0.00017 -0.32630 Y10 2.34767 0.00000 0.00000 0.00083 0.00092 2.34859 Z10 2.35847 0.00000 0.00000 0.00002 0.00001 2.35848 X11 -4.61332 0.00000 0.00000 -0.00121 -0.00120 -4.61452 Y11 6.51388 0.00000 0.00000 0.00034 0.00043 6.51431 Z11 4.08617 0.00000 0.00000 -0.00018 -0.00018 4.08599 X12 -6.51224 0.00000 0.00000 -0.00026 -0.00027 -6.51251 Y12 7.75475 0.00000 0.00000 0.00050 0.00058 7.75533 Z12 -0.13781 0.00000 0.00000 -0.00063 -0.00062 -0.13843 X13 -5.10611 0.00000 0.00000 -0.00046 -0.00046 -5.10657 Y13 5.76428 0.00000 0.00000 0.00053 0.00061 5.76490 Z13 1.34994 0.00000 0.00000 -0.00040 -0.00039 1.34955 X14 5.09910 0.00000 0.00000 0.00014 0.00014 5.09924 Y14 1.41841 0.00000 0.00000 -0.00023 -0.00012 1.41829 Z14 -3.53220 0.00000 0.00000 0.00046 0.00044 -3.53176 X15 7.19943 0.00001 0.00000 0.00145 0.00144 7.20087 Y15 3.16002 0.00001 0.00000 -0.00129 -0.00118 3.15884 Z15 -4.46203 0.00000 0.00000 0.00129 0.00125 -4.46078 X16 5.58782 0.00000 0.00000 -0.00126 -0.00126 5.58656 Y16 -1.31119 0.00000 0.00000 -0.00036 -0.00025 -1.31145 Z16 -4.21744 0.00000 0.00000 -0.00019 -0.00022 -4.21766 X17 -5.25018 0.00000 0.00000 0.00059 0.00060 -5.24959 Y17 -0.00572 0.00000 0.00000 0.00064 0.00073 -0.00499 Z17 0.00202 0.00000 0.00000 -0.00111 -0.00111 0.00091 X18 -4.45541 0.00000 0.00000 -0.00021 -0.00019 -4.45560 Y18 0.73252 0.00000 0.00000 0.00037 0.00046 0.73298 Z18 3.21178 0.00000 0.00000 -0.00086 -0.00085 3.21093 X19 0.46642 0.00000 0.00000 0.00111 0.00110 0.46752 Y19 5.07857 0.00000 0.00000 0.00146 0.00156 5.08013 Z19 -3.44333 0.00000 0.00000 0.00067 0.00066 -3.44267 X20 4.10788 0.00000 0.00000 0.00144 0.00143 4.10931 Y20 5.50425 0.00000 0.00000 -0.00025 -0.00014 5.50411 Z20 -0.84722 0.00000 0.00000 0.00086 0.00084 -0.84638 X21 3.21697 -0.00001 0.00000 -0.00031 -0.00029 3.21668 Y21 3.25251 0.00000 0.00000 0.00057 0.00067 3.25318 Z21 3.46086 0.00000 0.00000 0.00062 0.00060 3.46146 X22 1.37097 0.00000 0.00000 0.00025 0.00025 1.37123 Y22 5.84165 -0.00001 0.00000 0.00061 0.00071 5.84236 Z22 2.39878 0.00000 0.00000 -0.00011 -0.00012 2.39865 X23 -3.48056 0.00000 0.00000 -0.00118 -0.00118 -3.48173 Y23 8.23708 0.00000 0.00000 0.00033 0.00041 8.23749 Z23 4.14924 0.00000 0.00000 0.00023 0.00023 4.14947 X24 -3.58878 0.00000 0.00000 -0.00146 -0.00144 -3.59021 Y24 5.02079 0.00000 0.00000 0.00025 0.00034 5.02113 Z24 5.07332 0.00000 0.00000 -0.00003 -0.00003 5.07329 X25 -6.40417 -0.00001 0.00000 -0.00147 -0.00146 -6.40563 Y25 6.85564 0.00000 0.00000 0.00031 0.00039 6.85603 Z25 5.05153 0.00000 0.00000 -0.00062 -0.00060 5.05093 X26 -5.45178 0.00000 0.00000 -0.00020 -0.00021 -5.45199 Y26 9.52326 0.00000 0.00000 0.00046 0.00055 9.52381 Z26 -0.13912 0.00000 0.00000 -0.00046 -0.00045 -0.13957 X27 -8.35972 -0.00001 0.00000 -0.00043 -0.00044 -8.36016 Y27 8.09210 0.00000 0.00000 0.00056 0.00064 8.09273 Z27 0.71422 0.00000 0.00000 -0.00097 -0.00095 0.71326 X28 -6.76232 0.00000 0.00000 0.00010 0.00009 -6.76223 Y28 7.10406 0.00000 0.00000 0.00047 0.00055 7.10462 Z28 -2.07728 -0.00001 0.00000 -0.00070 -0.00069 -2.07796 X29 7.33504 0.00000 0.00000 0.00186 0.00184 7.33688 Y29 3.05141 0.00000 0.00000 -0.00092 -0.00081 3.05060 Z29 -6.51768 0.00000 0.00000 0.00129 0.00126 -6.51642 X30 9.00406 0.00000 0.00000 0.00089 0.00089 9.00494 Y30 2.58085 0.00000 0.00000 -0.00275 -0.00263 2.57823 Z30 -3.64525 0.00000 0.00000 0.00155 0.00152 -3.64373 X31 6.82998 0.00000 0.00000 0.00263 0.00261 6.83259 Y31 5.12155 0.00000 0.00000 -0.00116 -0.00105 5.12050 Z31 -3.94349 0.00000 0.00000 0.00169 0.00166 -3.94183 X32 5.84085 0.00000 0.00000 -0.00097 -0.00098 5.83987 Y32 -1.46636 0.00000 0.00000 0.00010 0.00021 -1.46615 Z32 -6.25896 0.00000 0.00000 -0.00018 -0.00021 -6.25917 X33 3.97002 0.00000 0.00000 -0.00200 -0.00200 3.96803 Y33 -2.44868 -0.00001 0.00000 0.00033 0.00044 -2.44824 Z33 -3.65479 0.00000 0.00000 -0.00090 -0.00092 -3.65571 X34 7.29403 0.00000 0.00000 -0.00180 -0.00179 7.29224 Y34 -1.99576 0.00000 0.00000 -0.00164 -0.00153 -1.99729 Z34 -3.28611 0.00000 0.00000 -0.00012 -0.00016 -3.28627 X35 -0.82175 -0.00002 0.00000 -0.00029 -0.00028 -0.82203 Y35 -1.03193 0.00004 0.00000 0.00128 0.00137 -1.03056 Z35 -1.96143 0.00001 0.00000 0.00024 0.00023 -1.96120 X36 -0.92908 -0.00003 0.00000 -0.00051 -0.00049 -0.92957 Y36 -3.44680 -0.00005 0.00000 0.00106 0.00115 -3.44565 Z36 0.94593 -0.00002 0.00000 0.00006 0.00006 0.94599 X37 1.58034 0.00011 0.00000 -0.00044 -0.00042 1.57992 Y37 -3.96289 -0.00009 0.00000 0.00123 0.00133 -3.96156 Z37 0.50132 -0.00009 0.00000 -0.00108 -0.00109 0.50022 X38 -1.06967 0.00000 0.00000 0.00034 0.00034 -1.06932 Y38 1.68600 0.00001 0.00000 0.00139 0.00148 1.68748 Z38 -2.03906 0.00000 0.00000 -0.00011 -0.00012 -2.03918 X39 -2.64075 0.00002 0.00000 0.00063 0.00062 -2.64012 Y39 1.27751 -0.00002 0.00000 0.00141 0.00150 1.27900 Z39 -3.93793 0.00002 0.00000 -0.00023 -0.00022 -3.93815 X40 -1.38775 -0.00004 0.00000 -0.00052 -0.00049 -1.38824 Y40 -2.26705 0.00011 0.00000 0.00181 0.00190 -2.26514 Z40 2.55459 0.00010 0.00000 0.00024 0.00024 2.55483 X41 -3.01900 -0.00002 0.00000 -0.00033 -0.00030 -3.01930 Y41 -4.99289 -0.00001 0.00000 0.00032 0.00041 -4.99248 Z41 -0.03335 0.00002 0.00000 0.00046 0.00046 -0.03288 X42 -2.88498 0.00001 0.00000 -0.00048 -0.00046 -2.88544 Y42 -6.25447 -0.00002 0.00000 0.00128 0.00137 -6.25309 Z42 -2.35226 -0.00003 0.00000 -0.00017 -0.00017 -2.35243 X43 -5.21459 0.00001 0.00000 0.00050 0.00053 -5.21406 Y43 -5.21008 0.00001 0.00000 -0.00182 -0.00174 -5.21182 Z43 1.41525 0.00000 0.00000 0.00145 0.00146 1.41671 X44 -4.89809 -0.00001 0.00000 0.00032 0.00034 -4.89775 Y44 -7.70873 0.00001 0.00000 -0.00027 -0.00019 -7.70892 Z44 -3.18528 -0.00001 0.00000 0.00029 0.00030 -3.18498 X45 -1.22253 -0.00001 0.00000 -0.00130 -0.00129 -1.22382 Y45 -6.06100 0.00000 0.00000 0.00353 0.00362 -6.05738 Z45 -3.53189 0.00000 0.00000 -0.00100 -0.00100 -3.53290 X46 -7.22682 -0.00002 0.00000 0.00138 0.00141 -7.22541 Y46 -6.67766 0.00002 0.00000 -0.00364 -0.00356 -6.68122 Z46 0.58347 0.00001 0.00000 0.00198 0.00199 0.58546 X47 -5.34181 0.00000 0.00000 0.00049 0.00052 -5.34129 Y47 -4.23160 0.00001 0.00000 -0.00234 -0.00225 -4.23386 Z47 3.21209 0.00002 0.00000 0.00183 0.00184 3.21393 X48 -7.07310 0.00001 0.00000 0.00143 0.00146 -7.07165 Y48 -7.93010 -0.00003 0.00000 -0.00311 -0.00303 -7.93313 Z48 -1.71891 -0.00003 0.00000 0.00157 0.00159 -1.71732 X49 -4.77824 0.00000 0.00000 0.00025 0.00026 -4.77797 Y49 -8.66762 -0.00001 0.00000 0.00053 0.00062 -8.66700 Z49 -4.99106 -0.00003 0.00000 -0.00021 -0.00020 -4.99125 X50 -8.91505 0.00000 0.00000 0.00211 0.00214 -8.91291 Y50 -6.83458 0.00000 0.00000 -0.00579 -0.00571 -6.84029 Z50 1.73205 0.00000 0.00000 0.00284 0.00286 1.73491 X51 -8.64294 0.00000 0.00000 0.00222 0.00225 -8.64069 Y51 -9.06914 0.00000 0.00000 -0.00471 -0.00464 -9.07377 Z51 -2.37706 -0.00001 0.00000 0.00215 0.00217 -2.37488 X52 2.02025 -0.00001 0.00000 -0.00098 -0.00096 2.01929 Y52 -5.26725 0.00005 0.00000 0.00293 0.00303 -5.26423 Z52 -1.02067 -0.00001 0.00000 -0.00227 -0.00229 -1.02296 X53 3.70206 0.00002 0.00000 -0.00033 -0.00030 3.70176 Y53 -3.22137 0.00001 0.00000 0.00079 0.00089 -3.22048 Z53 2.06147 0.00000 0.00000 -0.00111 -0.00113 2.06034 X54 6.10124 -0.00002 0.00000 -0.00082 -0.00079 6.10044 Y54 -4.14698 0.00001 0.00000 -0.00009 0.00002 -4.14696 Z54 1.42452 0.00000 0.00000 -0.00111 -0.00113 1.42338 X55 3.44661 0.00000 0.00000 0.00004 0.00007 3.44668 Y55 -1.76563 0.00001 0.00000 0.00050 0.00060 -1.76503 Z55 4.26174 0.00001 0.00000 -0.00092 -0.00094 4.26080 X56 8.19371 0.00000 0.00000 -0.00085 -0.00082 8.19290 Y56 -3.58787 -0.00001 0.00000 -0.00135 -0.00124 -3.58911 Z56 2.89594 -0.00001 0.00000 -0.00074 -0.00078 2.89516 X57 6.31332 0.00000 0.00000 -0.00128 -0.00125 6.31207 Y57 -5.31968 0.00000 0.00000 0.00013 0.00025 -5.31944 Z57 -0.24158 0.00000 0.00000 -0.00128 -0.00131 -0.24289 X58 5.53907 0.00002 0.00000 0.00007 0.00010 5.53918 Y58 -1.20594 -0.00001 0.00000 -0.00061 -0.00050 -1.20644 Z58 5.72838 -0.00001 0.00000 -0.00066 -0.00069 5.72770 X59 1.61556 0.00002 0.00000 0.00033 0.00036 1.61592 Y59 -1.03563 -0.00002 0.00000 0.00103 0.00113 -1.03450 Z59 4.80538 -0.00001 0.00000 -0.00102 -0.00103 4.80435 X60 7.91919 -0.00003 0.00000 -0.00040 -0.00036 7.91883 Y60 -2.10197 0.00001 0.00000 -0.00160 -0.00148 -2.10345 Z60 5.04615 0.00001 0.00000 -0.00055 -0.00058 5.04558 X61 10.03550 -0.00003 0.00000 -0.00129 -0.00126 10.03424 Y61 -4.31259 0.00001 0.00000 -0.00226 -0.00214 -4.31473 Z61 2.37136 0.00001 0.00000 -0.00057 -0.00061 2.37075 X62 5.31912 0.00000 0.00000 0.00041 0.00044 5.31956 Y62 -0.06778 0.00000 0.00000 -0.00083 -0.00073 -0.06851 Z62 7.41683 0.00000 0.00000 -0.00049 -0.00051 7.41632 X63 9.55082 -0.00001 0.00000 -0.00042 -0.00038 9.55044 Y63 -1.65683 0.00000 0.00000 -0.00262 -0.00250 -1.65933 Z63 6.20155 0.00000 0.00000 -0.00025 -0.00029 6.20126 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.001229 0.001200 NO Predicted change in Energy=-2.409530D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523108 -0.516776 0.697374 2 8 0 3.586044 -1.445984 0.621862 3 6 0 1.290853 -1.287563 0.208038 4 8 0 1.768969 -2.583465 -0.032272 5 6 0 -0.442533 -1.743038 -1.527022 6 8 0 -1.289445 -1.212630 -2.518147 7 6 0 -1.393950 -2.125728 -0.397437 8 8 0 -2.398414 -1.132681 -0.539045 9 6 0 -0.766702 -2.181778 0.984959 10 8 0 0.292523 -1.256428 1.205826 11 6 0 2.788760 -3.221507 2.072848 12 6 0 3.888585 -3.670173 -0.169125 13 6 0 3.019199 -2.740792 0.645347 14 6 0 -2.578569 -0.972502 -1.936977 15 6 0 -3.571618 -1.994437 -2.481380 16 6 0 -2.996252 0.446301 -2.249063 17 1 0 2.752311 0.326981 0.049364 18 1 0 2.359469 -0.175900 1.724861 19 1 0 0.077988 -2.617818 -1.923128 20 1 0 -1.826963 -3.115125 -0.590570 21 1 0 -1.521823 -1.968953 1.740042 22 1 0 -0.387720 -3.195179 1.142168 23 1 0 2.297632 -4.196515 2.061971 24 1 0 2.153360 -2.519766 2.615928 25 1 0 3.744890 -3.312905 2.591740 26 1 0 3.438605 -4.663254 -0.214452 27 1 0 4.874889 -3.753514 0.290473 28 1 0 3.992595 -3.272646 -1.179371 29 1 0 -3.636669 -1.902762 -3.567258 30 1 0 -4.560368 -1.815652 -2.053414 31 1 0 -3.262127 -3.013484 -2.243182 32 1 0 -3.125869 0.554995 -3.327557 33 1 0 -2.218124 1.129564 -1.915055 34 1 0 -3.940396 0.683922 -1.757671 35 8 0 0.375126 0.639044 -1.005951 36 6 0 0.266487 1.853304 0.580570 37 6 0 -1.081125 1.981890 0.333429 38 6 0 0.670768 -0.772133 -1.099595 39 8 0 1.483650 -0.422811 -2.081777 40 1 0 0.569124 1.227243 1.411493 41 6 0 1.277140 2.812713 0.112236 42 6 0 1.144870 3.515381 -1.090021 43 6 0 2.408281 3.030300 0.902155 44 6 0 2.119428 4.419238 -1.483495 45 1 0 0.290827 3.336809 -1.732536 46 6 0 3.381501 3.941200 0.509634 47 1 0 2.523198 2.486642 1.833861 48 6 0 3.239192 4.637742 -0.684109 49 1 0 2.009694 4.953091 -2.420323 50 1 0 4.251567 4.102736 1.135239 51 1 0 3.998797 5.345567 -0.995241 52 1 0 -1.381580 2.671496 -0.449585 53 6 0 -2.161297 1.431624 1.124981 54 6 0 -3.474399 1.786581 0.785954 55 6 0 -1.952714 0.636435 2.261413 56 6 0 -4.549699 1.336195 1.534730 57 1 0 -3.646329 2.424571 -0.073350 58 6 0 -3.027962 0.185758 3.007597 59 1 0 -0.949447 0.352021 2.550050 60 6 0 -4.328982 0.527330 2.644266 61 1 0 -5.558349 1.616987 1.256025 62 1 0 -2.854073 -0.434069 3.879476 63 1 0 -5.166956 0.171173 3.232207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1533682 0.1313214 0.0986397 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.1921749016 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.1267496845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000045 -0.000118 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= 43800123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 3808 123. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 5.06D-15 for 3816 2226. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668094 A.U. after 8 cycles NFock= 8 Conv=0.59D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004193 0.000004204 -0.000000499 2 8 -0.000002823 -0.000000125 -0.000001432 3 6 0.000001029 0.000003936 -0.000000541 4 8 0.000000093 0.000002126 0.000002371 5 6 0.000002446 -0.000000680 0.000003513 6 8 0.000011289 -0.000001863 0.000004234 7 6 0.000002176 0.000000128 0.000000993 8 8 -0.000005044 0.000005524 0.000001650 9 6 -0.000000848 -0.000000804 0.000002948 10 8 0.000000884 0.000002184 0.000001158 11 6 -0.000001570 -0.000000167 0.000000805 12 6 -0.000001842 0.000002296 0.000000494 13 6 -0.000001079 0.000001476 0.000001545 14 6 0.000000963 0.000001585 0.000001307 15 6 0.000000731 0.000000257 0.000010063 16 6 0.000001399 0.000006710 0.000008873 17 1 -0.000001719 -0.000000168 0.000000085 18 1 -0.000002242 0.000000787 0.000001939 19 1 0.000001842 -0.000003528 0.000002554 20 1 -0.000003122 -0.000005554 0.000002171 21 1 -0.000000631 -0.000000226 0.000002127 22 1 -0.000000161 -0.000000690 0.000001655 23 1 -0.000001594 -0.000000830 0.000001290 24 1 -0.000001231 -0.000000120 0.000000403 25 1 -0.000001015 -0.000000717 0.000000424 26 1 -0.000000873 0.000000620 0.000000888 27 1 0.000000484 -0.000000268 -0.000000267 28 1 0.000000011 0.000000372 0.000000355 29 1 0.000000626 0.000001312 0.000001403 30 1 -0.000008292 0.000003273 -0.000001302 31 1 0.000001717 -0.000007422 0.000001108 32 1 0.000001731 0.000001172 -0.000002448 33 1 0.000002483 0.000002593 -0.000000559 34 1 -0.000004483 0.000004593 -0.000002976 35 8 0.000012408 -0.000028208 -0.000002505 36 6 -0.000026442 0.000026724 0.000057246 37 6 -0.000036800 0.000088644 0.000027409 38 6 0.000005927 0.000000021 0.000006991 39 8 -0.000008438 0.000008423 -0.000008455 40 1 0.000024685 -0.000050811 -0.000047828 41 6 -0.000015025 0.000008526 0.000003747 42 6 -0.000023587 -0.000016067 -0.000029487 43 6 -0.000022087 -0.000020674 -0.000020273 44 6 0.000018453 0.000013833 0.000009428 45 1 -0.000015918 -0.000008728 -0.000001124 46 6 0.000024739 0.000020834 0.000011639 47 1 -0.000002132 0.000000509 -0.000003188 48 6 0.000004606 0.000002183 -0.000018432 49 1 0.000002919 -0.000003351 -0.000010362 50 1 0.000012372 0.000006702 -0.000003221 51 1 0.000026544 0.000019828 0.000005029 52 1 0.000017817 -0.000051065 -0.000046465 53 6 -0.000012731 -0.000015040 -0.000001781 54 6 0.000000869 -0.000006908 -0.000002939 55 6 -0.000011341 -0.000007645 -0.000001911 56 6 0.000008156 0.000000741 0.000008576 57 1 0.000003534 -0.000005825 -0.000002028 58 6 -0.000001046 0.000002442 0.000009580 59 1 -0.000007514 -0.000007235 0.000002209 60 6 0.000005366 -0.000002506 0.000001981 61 1 0.000015288 -0.000001700 0.000000118 62 1 0.000000684 0.000001289 0.000002153 63 1 0.000011551 0.000003084 0.000007561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088644 RMS 0.000013836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.13113 0.00009 0.00044 0.00047 0.00054 Eigenvalues --- 0.00069 0.00085 0.00086 0.00116 0.00126 Eigenvalues --- 0.00178 0.00188 0.00195 0.00260 0.00295 Eigenvalues --- 0.00326 0.00368 0.00404 0.00508 0.00578 Eigenvalues --- 0.00687 0.00724 0.00838 0.00948 0.01027 Eigenvalues --- 0.01124 0.01289 0.01466 0.01479 0.01676 Eigenvalues --- 0.01719 0.01867 0.01935 0.02000 0.02439 Eigenvalues --- 0.02544 0.02783 0.02985 0.03188 0.03204 Eigenvalues --- 0.03271 0.03450 0.03499 0.03665 0.03919 Eigenvalues --- 0.04238 0.04897 0.05102 0.05147 0.05195 Eigenvalues --- 0.05248 0.05292 0.05318 0.05519 0.05574 Eigenvalues --- 0.05649 0.05908 0.05926 0.06073 0.06231 Eigenvalues --- 0.06339 0.06476 0.06522 0.06788 0.06878 Eigenvalues --- 0.07187 0.07485 0.07563 0.07765 0.07929 Eigenvalues --- 0.08244 0.08499 0.08783 0.09375 0.09609 Eigenvalues --- 0.09753 0.09874 0.10309 0.10365 0.10400 Eigenvalues --- 0.10516 0.10606 0.10673 0.11347 0.11656 Eigenvalues --- 0.11765 0.11792 0.12269 0.12577 0.12933 Eigenvalues --- 0.13226 0.13728 0.14797 0.14882 0.15713 Eigenvalues --- 0.16121 0.17492 0.18139 0.18408 0.18620 Eigenvalues --- 0.18669 0.19358 0.20029 0.20582 0.20650 Eigenvalues --- 0.20699 0.21306 0.21964 0.22079 0.22419 Eigenvalues --- 0.22801 0.23593 0.24667 0.24931 0.25559 Eigenvalues --- 0.26389 0.27249 0.29886 0.30461 0.33050 Eigenvalues --- 0.34370 0.36901 0.37670 0.37874 0.40506 Eigenvalues --- 0.40968 0.43128 0.44614 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56896 0.58133 0.60591 0.62342 0.63188 Eigenvalues --- 0.64254 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78558 Eigenvalues --- 0.79126 0.79426 0.79664 0.80697 0.80935 Eigenvalues --- 0.82953 0.83720 0.84388 0.85060 0.85264 Eigenvalues --- 0.85828 0.86236 0.86733 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94530 Eigenvalues --- 0.98188 1.01983 1.02455 1.03836 1.10726 Eigenvalues --- 1.10882 1.13487 1.13983 1.25186 1.30451 Eigenvalues --- 1.30649 1.30773 1.33155 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59651 -0.45218 0.32720 0.32275 0.21156 Z36 Y37 Z37 X38 Z38 1 -0.17343 0.16778 -0.14248 -0.13508 -0.13463 RFO step: Lambda0=5.521474347D-09 Lambda=-1.97964163D-07. Linear search not attempted -- option 19 set. TrRot= 0.000056 -0.000038 0.000011 -0.000004 0.000008 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65726 0.00000 0.00000 -0.00038 -0.00030 -4.65756 Y1 1.48158 0.00000 0.00000 -0.00070 -0.00070 1.48088 Z1 1.29270 0.00000 0.00000 -0.00058 -0.00053 1.29218 X2 -6.44948 0.00000 0.00000 -0.00071 -0.00061 -6.45009 Y2 3.46071 0.00000 0.00000 -0.00110 -0.00109 3.45962 Z2 1.19557 0.00000 0.00000 -0.00205 -0.00199 1.19358 X3 -2.16256 0.00000 0.00000 -0.00024 -0.00016 -2.16272 Y3 2.69516 0.00000 0.00000 -0.00053 -0.00055 2.69461 Z3 0.45430 0.00000 0.00000 0.00006 0.00009 0.45438 X4 -2.77272 0.00000 0.00000 -0.00034 -0.00024 -2.77296 Y4 5.24706 0.00000 0.00000 -0.00053 -0.00054 5.24652 Z4 0.08665 0.00000 0.00000 -0.00006 -0.00002 0.08663 X5 1.24338 0.00000 0.00000 0.00021 0.00027 1.24365 Y5 3.29782 0.00000 0.00000 0.00021 0.00016 3.29798 Z5 -2.74842 0.00000 0.00000 0.00080 0.00080 -2.74762 X6 2.74933 0.00001 0.00000 0.00072 0.00075 2.75008 Y6 2.19013 0.00000 0.00000 0.00085 0.00079 2.19092 Z6 -4.64028 0.00000 0.00000 0.00083 0.00082 -4.63946 X7 3.07685 0.00000 0.00000 -0.00023 -0.00015 3.07670 Y7 3.72826 0.00000 0.00000 0.00005 -0.00001 3.72825 Z7 -0.56550 0.00000 0.00000 0.00121 0.00119 -0.56431 X8 4.75227 -0.00001 0.00000 -0.00001 0.00006 4.75232 Y8 1.65763 0.00001 0.00000 0.00027 0.00019 1.65782 Z8 -0.88441 0.00000 0.00000 0.00112 0.00109 -0.88332 X9 1.86864 0.00000 0.00000 -0.00065 -0.00055 1.86809 Y9 3.87040 0.00000 0.00000 -0.00039 -0.00044 3.86996 Z9 2.03462 0.00000 0.00000 0.00105 0.00105 2.03566 X10 -0.32630 0.00000 0.00000 -0.00069 -0.00059 -0.32690 Y10 2.34859 0.00000 0.00000 -0.00047 -0.00050 2.34809 Z10 2.35848 0.00000 0.00000 0.00049 0.00051 2.35899 X11 -4.61452 0.00000 0.00000 -0.00316 -0.00302 -4.61753 Y11 6.51431 0.00000 0.00000 -0.00018 -0.00018 6.51413 Z11 4.08599 0.00000 0.00000 -0.00152 -0.00147 4.08452 X12 -6.51251 0.00000 0.00000 -0.00083 -0.00071 -6.51322 Y12 7.75533 0.00000 0.00000 -0.00144 -0.00143 7.75390 Z12 -0.13843 0.00000 0.00000 -0.00293 -0.00286 -0.14129 X13 -5.10657 0.00000 0.00000 -0.00128 -0.00117 -5.10774 Y13 5.76490 0.00000 0.00000 -0.00081 -0.00081 5.76409 Z13 1.34955 0.00000 0.00000 -0.00165 -0.00160 1.34796 X14 5.09924 0.00000 0.00000 0.00057 0.00060 5.09984 Y14 1.41829 0.00000 0.00000 0.00091 0.00084 1.41912 Z14 -3.53176 0.00000 0.00000 0.00113 0.00110 -3.53066 X15 7.20087 0.00000 0.00000 0.00052 0.00057 7.20143 Y15 3.15884 0.00000 0.00000 0.00136 0.00127 3.16011 Z15 -4.46078 0.00001 0.00000 0.00200 0.00195 -4.45882 X16 5.58656 0.00000 0.00000 0.00101 0.00103 5.58759 Y16 -1.31145 0.00001 0.00000 0.00119 0.00111 -1.31034 Z16 -4.21766 0.00001 0.00000 0.00052 0.00049 -4.21717 X17 -5.24959 0.00000 0.00000 0.00039 0.00044 -5.24914 Y17 -0.00499 0.00000 0.00000 -0.00127 -0.00126 -0.00626 Z17 0.00091 0.00000 0.00000 -0.00025 -0.00020 0.00071 X18 -4.45560 0.00000 0.00000 -0.00100 -0.00091 -4.45651 Y18 0.73298 0.00000 0.00000 0.00001 0.00001 0.73299 Z18 3.21093 0.00000 0.00000 -0.00022 -0.00018 3.21075 X19 0.46752 0.00000 0.00000 0.00001 0.00008 0.46759 Y19 5.08013 0.00000 0.00000 0.00019 0.00015 5.08028 Z19 -3.44267 0.00000 0.00000 0.00104 0.00104 -3.44163 X20 4.10931 0.00000 0.00000 -0.00037 -0.00027 4.10904 Y20 5.50411 -0.00001 0.00000 0.00018 0.00011 5.50422 Z20 -0.84638 0.00000 0.00000 0.00165 0.00163 -0.84475 X21 3.21668 0.00000 0.00000 -0.00086 -0.00075 3.21593 Y21 3.25318 0.00000 0.00000 -0.00055 -0.00061 3.25257 Z21 3.46146 0.00000 0.00000 0.00119 0.00118 3.46264 X22 1.37123 0.00000 0.00000 -0.00076 -0.00064 1.37059 Y22 5.84236 0.00000 0.00000 -0.00044 -0.00049 5.84187 Z22 2.39865 0.00000 0.00000 0.00126 0.00126 2.39991 X23 -3.48173 0.00000 0.00000 -0.00373 -0.00358 -3.48531 Y23 8.23749 0.00000 0.00000 0.00018 0.00016 8.23765 Z23 4.14947 0.00000 0.00000 -0.00114 -0.00110 4.14837 X24 -3.59021 0.00000 0.00000 -0.00330 -0.00316 -3.59338 Y24 5.02113 0.00000 0.00000 0.00031 0.00030 5.02143 Z24 5.07329 0.00000 0.00000 -0.00064 -0.00060 5.07269 X25 -6.40563 0.00000 0.00000 -0.00384 -0.00369 -6.40932 Y25 6.85603 0.00000 0.00000 -0.00058 -0.00056 6.85547 Z25 5.05093 0.00000 0.00000 -0.00264 -0.00258 5.04835 X26 -5.45199 0.00000 0.00000 -0.00134 -0.00121 -5.45320 Y26 9.52381 0.00000 0.00000 -0.00114 -0.00114 9.52267 Z26 -0.13957 0.00000 0.00000 -0.00258 -0.00252 -0.14210 X27 -8.36016 0.00000 0.00000 -0.00147 -0.00134 -8.36150 Y27 8.09273 0.00000 0.00000 -0.00182 -0.00179 8.09094 Z27 0.71326 0.00000 0.00000 -0.00418 -0.00410 0.70916 X28 -6.76223 0.00000 0.00000 0.00060 0.00069 -6.76154 Y28 7.10462 0.00000 0.00000 -0.00187 -0.00185 7.10276 Z28 -2.07796 0.00000 0.00000 -0.00296 -0.00289 -2.08085 X29 7.33688 0.00000 0.00000 0.00088 0.00090 7.33779 Y29 3.05060 0.00000 0.00000 0.00197 0.00188 3.05247 Z29 -6.51642 0.00000 0.00000 0.00199 0.00194 -6.51448 X30 9.00494 -0.00001 0.00000 0.00042 0.00047 9.00541 Y30 2.57823 0.00000 0.00000 0.00131 0.00121 2.57943 Z30 -3.64373 0.00000 0.00000 0.00214 0.00208 -3.64165 X31 6.83259 0.00000 0.00000 0.00028 0.00034 6.83293 Y31 5.12050 -0.00001 0.00000 0.00116 0.00107 5.12157 Z31 -3.94183 0.00000 0.00000 0.00251 0.00246 -3.93937 X32 5.83987 0.00000 0.00000 0.00135 0.00134 5.84121 Y32 -1.46615 0.00000 0.00000 0.00178 0.00170 -1.46445 Z32 -6.25917 0.00000 0.00000 0.00049 0.00046 -6.25871 X33 3.96803 0.00000 0.00000 0.00107 0.00108 3.96911 Y33 -2.44824 0.00000 0.00000 0.00086 0.00079 -2.44746 Z33 -3.65571 0.00000 0.00000 -0.00004 -0.00006 -3.65577 X34 7.29224 0.00000 0.00000 0.00096 0.00097 7.29321 Y34 -1.99729 0.00000 0.00000 0.00119 0.00110 -1.99619 Z34 -3.28627 0.00000 0.00000 0.00060 0.00055 -3.28572 X35 -0.82203 0.00001 0.00000 0.00089 0.00092 -0.82111 Y35 -1.03056 -0.00003 0.00000 -0.00025 -0.00028 -1.03083 Z35 -1.96120 0.00000 0.00000 -0.00026 -0.00024 -1.96144 X36 -0.92957 -0.00003 0.00000 0.00099 0.00103 -0.92854 Y36 -3.44565 0.00003 0.00000 -0.00044 -0.00047 -3.44612 Z36 0.94599 0.00006 0.00000 0.00007 0.00009 0.94607 X37 1.57992 -0.00004 0.00000 0.00068 0.00071 1.58063 Y37 -3.96156 0.00009 0.00000 -0.00060 -0.00065 -3.96221 Z37 0.50022 0.00003 0.00000 -0.00076 -0.00076 0.49947 X38 -1.06932 0.00001 0.00000 0.00043 0.00048 -1.06884 Y38 1.68748 0.00000 0.00000 -0.00031 -0.00034 1.68714 Z38 -2.03918 0.00001 0.00000 0.00022 0.00024 -2.03894 X39 -2.64012 -0.00001 0.00000 0.00074 0.00077 -2.63935 Y39 1.27900 0.00001 0.00000 -0.00042 -0.00044 1.27856 Z39 -3.93815 -0.00001 0.00000 -0.00010 -0.00007 -3.93822 X40 -1.38824 0.00002 0.00000 0.00194 0.00200 -1.38624 Y40 -2.26514 -0.00005 0.00000 -0.00082 -0.00085 -2.26599 Z40 2.55483 -0.00005 0.00000 0.00027 0.00029 2.55512 X41 -3.01930 -0.00002 0.00000 0.00013 0.00015 -3.01916 Y41 -4.99248 0.00001 0.00000 0.00055 0.00054 -4.99194 Z41 -0.03288 0.00000 0.00000 0.00057 0.00061 -0.03227 X42 -2.88544 -0.00002 0.00000 -0.00151 -0.00152 -2.88697 Y42 -6.25309 -0.00002 0.00000 0.00084 0.00082 -6.25227 Z42 -2.35243 -0.00003 0.00000 0.00029 0.00032 -2.35210 X43 -5.21406 -0.00002 0.00000 0.00081 0.00084 -5.21323 Y43 -5.21182 -0.00002 0.00000 0.00127 0.00128 -5.21055 Z43 1.41671 -0.00002 0.00000 0.00164 0.00169 1.41840 X44 -4.89775 0.00002 0.00000 -0.00250 -0.00253 -4.90028 Y44 -7.70892 0.00001 0.00000 0.00200 0.00200 -7.70692 Z44 -3.18498 0.00001 0.00000 0.00105 0.00110 -3.18388 X45 -1.22382 -0.00002 0.00000 -0.00205 -0.00207 -1.22589 Y45 -6.05738 -0.00001 0.00000 0.00004 0.00001 -6.05737 Z45 -3.53290 0.00000 0.00000 -0.00050 -0.00048 -3.53337 X46 -7.22541 0.00002 0.00000 -0.00018 -0.00017 -7.22558 Y46 -6.68122 0.00002 0.00000 0.00255 0.00256 -6.67865 Z46 0.58546 0.00001 0.00000 0.00238 0.00245 0.58791 X47 -5.34129 0.00000 0.00000 0.00212 0.00217 -5.33912 Y47 -4.23386 0.00000 0.00000 0.00104 0.00105 -4.23281 Z47 3.21393 0.00000 0.00000 0.00185 0.00190 3.21583 X48 -7.07165 0.00000 0.00000 -0.00186 -0.00188 -7.07352 Y48 -7.93313 0.00000 0.00000 0.00298 0.00299 -7.93014 Z48 -1.71732 -0.00002 0.00000 0.00205 0.00211 -1.71521 X49 -4.77797 0.00000 0.00000 -0.00380 -0.00385 -4.78183 Y49 -8.66700 0.00000 0.00000 0.00214 0.00214 -8.66486 Z49 -4.99125 -0.00001 0.00000 0.00086 0.00091 -4.99035 X50 -8.91291 0.00001 0.00000 0.00039 0.00040 -8.91250 Y50 -6.84029 0.00001 0.00000 0.00323 0.00326 -6.83702 Z50 1.73491 0.00000 0.00000 0.00323 0.00332 1.73823 X51 -8.64069 0.00003 0.00000 -0.00266 -0.00270 -8.64339 Y51 -9.07377 0.00002 0.00000 0.00404 0.00407 -9.06971 Z51 -2.37488 0.00001 0.00000 0.00258 0.00266 -2.37222 X52 2.01929 0.00002 0.00000 0.00019 0.00020 2.01949 Y52 -5.26423 -0.00005 0.00000 -0.00093 -0.00099 -5.26521 Z52 -1.02296 -0.00005 0.00000 -0.00092 -0.00093 -1.02389 X53 3.70176 -0.00001 0.00000 0.00116 0.00121 3.70297 Y53 -3.22048 -0.00002 0.00000 -0.00137 -0.00144 -3.22192 Z53 2.06034 0.00000 0.00000 -0.00088 -0.00090 2.05945 X54 6.10044 0.00000 0.00000 0.00116 0.00120 6.10164 Y54 -4.14696 -0.00001 0.00000 -0.00135 -0.00144 -4.14840 Z54 1.42338 0.00000 0.00000 -0.00128 -0.00132 1.42206 X55 3.44668 -0.00001 0.00000 0.00158 0.00166 3.44834 Y55 -1.76503 -0.00001 0.00000 -0.00155 -0.00161 -1.76664 Z55 4.26080 0.00000 0.00000 -0.00067 -0.00069 4.26010 X56 8.19290 0.00001 0.00000 0.00153 0.00158 8.19448 Y56 -3.58911 0.00000 0.00000 -0.00121 -0.00131 -3.59042 Z56 2.89516 0.00001 0.00000 -0.00168 -0.00173 2.89343 X57 6.31207 0.00000 0.00000 0.00098 0.00099 6.31306 Y57 -5.31944 -0.00001 0.00000 -0.00135 -0.00144 -5.32087 Z57 -0.24289 0.00000 0.00000 -0.00135 -0.00139 -0.24428 X58 5.53918 0.00000 0.00000 0.00190 0.00199 5.54117 Y58 -1.20644 0.00000 0.00000 -0.00145 -0.00153 -1.20797 Z58 5.72770 0.00001 0.00000 -0.00105 -0.00108 5.72661 X59 1.61592 -0.00001 0.00000 0.00159 0.00168 1.61760 Y59 -1.03450 -0.00001 0.00000 -0.00172 -0.00177 -1.03627 Z59 4.80435 0.00000 0.00000 -0.00017 -0.00017 4.80418 X60 7.91883 0.00001 0.00000 0.00192 0.00200 7.92083 Y60 -2.10345 0.00000 0.00000 -0.00119 -0.00129 -2.10473 Z60 5.04558 0.00000 0.00000 -0.00161 -0.00166 5.04391 X61 10.03424 0.00002 0.00000 0.00158 0.00163 10.03586 Y61 -4.31473 0.00000 0.00000 -0.00099 -0.00111 -4.31584 Z61 2.37075 0.00000 0.00000 -0.00210 -0.00217 2.36858 X62 5.31956 0.00000 0.00000 0.00216 0.00228 5.32184 Y62 -0.06851 0.00000 0.00000 -0.00149 -0.00157 -0.07008 Z62 7.41632 0.00000 0.00000 -0.00097 -0.00100 7.41532 X63 9.55044 0.00001 0.00000 0.00223 0.00232 9.55276 Y63 -1.65933 0.00000 0.00000 -0.00096 -0.00107 -1.66040 Z63 6.20126 0.00001 0.00000 -0.00201 -0.00208 6.19918 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004102 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-9.149684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523360 -0.515617 0.697405 2 8 0 3.586649 -1.444370 0.621512 3 6 0 1.291226 -1.286943 0.208605 4 8 0 1.769675 -2.582824 -0.031283 5 6 0 -0.442167 -1.743819 -1.526016 6 8 0 -1.289360 -1.214306 -2.517377 7 6 0 -1.393346 -2.126209 -0.396129 8 8 0 -2.398114 -1.133544 -0.538196 9 6 0 -0.765969 -2.181381 0.986251 10 8 0 0.293069 -1.255678 1.206559 11 6 0 2.790992 -3.219893 2.073365 12 6 0 3.889745 -3.668572 -0.169129 13 6 0 3.020387 -2.739413 0.645632 14 6 0 -2.578485 -0.974271 -1.936205 15 6 0 -3.571249 -1.996856 -2.479854 16 6 0 -2.996661 0.444175 -2.249148 17 1 0 2.751984 0.328204 0.049287 18 1 0 2.359958 -0.174757 1.724940 19 1 0 0.078661 -2.618615 -1.921660 20 1 0 -1.826069 -3.115830 -0.588703 21 1 0 -1.521079 -1.968352 1.741296 22 1 0 -0.386734 -3.194617 1.143950 23 1 0 2.300389 -4.195166 2.063002 24 1 0 2.155518 -2.518360 2.616619 25 1 0 3.747454 -3.310637 2.591761 26 1 0 3.440257 -4.661895 -0.213949 27 1 0 4.876362 -3.751282 0.289903 28 1 0 3.992955 -3.271240 -1.179529 29 1 0 -3.636408 -1.905918 -3.565789 30 1 0 -4.560008 -1.818095 -2.051927 31 1 0 -3.261444 -3.015644 -2.241004 32 1 0 -3.126379 0.552132 -3.327716 33 1 0 -2.218739 1.127901 -1.915628 34 1 0 -3.940852 0.681775 -1.757852 35 8 0 0.374592 0.638836 -1.006300 36 6 0 0.265544 1.853720 0.579964 37 6 0 -1.081920 1.982059 0.332272 38 6 0 0.670768 -0.772263 -1.099172 39 8 0 1.483462 -0.423071 -2.081599 40 1 0 0.567743 1.228153 1.411231 41 6 0 1.276534 2.812694 0.111602 42 6 0 1.145068 3.514867 -1.091052 43 6 0 2.407266 3.030354 0.902049 44 6 0 2.120043 4.418221 -1.484402 45 1 0 0.291337 3.336360 -1.733947 46 6 0 3.380912 3.940692 0.509638 47 1 0 2.521539 2.487086 1.834058 48 6 0 3.239434 4.636667 -0.684529 49 1 0 2.010946 4.951731 -2.421518 50 1 0 4.250647 4.102219 1.135666 51 1 0 3.999395 5.344020 -0.995601 52 1 0 -1.382240 2.671535 -0.451077 53 6 0 -2.162323 1.432229 1.123906 54 6 0 -3.475475 1.786791 0.784467 55 6 0 -1.953871 0.637545 2.260736 56 6 0 -4.550905 1.336356 1.533126 57 1 0 -3.647394 2.424453 -0.075105 58 6 0 -3.029224 0.186847 3.006818 59 1 0 -0.950582 0.353519 2.549800 60 6 0 -4.330287 0.527891 2.642992 61 1 0 -5.559611 1.616733 1.254039 62 1 0 -2.855396 -0.432634 3.878967 63 1 0 -5.168365 0.171639 3.230790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1534158 0.1313021 0.0986317 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.1952218281 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.1297963849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 0.000030 -0.000101 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= 43845987. Iteration 1 A*A^-1 deviation from unit magnitude is 1.41D-14 for 3788. Iteration 1 A*A^-1 deviation from orthogonality is 5.76D-15 for 3813 133. Iteration 1 A^-1*A deviation from unit magnitude is 1.41D-14 for 3788. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 3816 2154. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668122 A.U. after 8 cycles NFock= 8 Conv=0.59D-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=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002644 -0.000002156 0.000000351 2 8 -0.000001176 0.000000238 -0.000002596 3 6 0.000001011 -0.000002242 0.000001684 4 8 0.000001785 -0.000004237 0.000000781 5 6 0.000002398 0.000002656 0.000001627 6 8 0.000001542 0.000003480 0.000005256 7 6 -0.000000670 -0.000000880 0.000002043 8 8 -0.000000674 0.000000601 0.000002028 9 6 -0.000001987 -0.000000261 0.000003006 10 8 -0.000003077 0.000001489 -0.000000197 11 6 -0.000001669 0.000000805 0.000003088 12 6 -0.000000695 0.000001879 0.000002480 13 6 -0.000001224 -0.000000695 -0.000000206 14 6 0.000001494 0.000000760 0.000002818 15 6 0.000003958 0.000003895 0.000002932 16 6 0.000005503 0.000001200 0.000000077 17 1 -0.000000467 -0.000002251 -0.000002200 18 1 0.000001280 -0.000001328 -0.000000672 19 1 0.000000835 0.000000320 0.000001073 20 1 0.000000312 -0.000000097 0.000000924 21 1 -0.000002917 -0.000000031 -0.000000700 22 1 0.000000311 -0.000003620 0.000000630 23 1 0.000000425 0.000000766 0.000001908 24 1 0.000002873 -0.000004373 0.000001127 25 1 -0.000001435 0.000000333 0.000000752 26 1 0.000000911 0.000001482 0.000001693 27 1 -0.000000989 0.000001097 0.000000508 28 1 -0.000000158 -0.000000881 -0.000002813 29 1 0.000001437 0.000001482 0.000002822 30 1 -0.000001834 0.000000903 0.000000263 31 1 0.000000244 -0.000000847 0.000000735 32 1 0.000001283 0.000001426 0.000004947 33 1 0.000000323 -0.000001502 0.000001817 34 1 -0.000002250 0.000000259 -0.000000473 35 8 -0.000007417 0.000018419 -0.000007987 36 6 -0.000019212 -0.000013750 0.000007333 37 6 0.000042185 -0.000027076 -0.000023090 38 6 0.000002062 0.000002612 0.000000706 39 8 0.000008023 -0.000007181 0.000005669 40 1 -0.000013105 0.000027205 0.000021872 41 6 0.000007862 -0.000004438 -0.000010680 42 6 0.000013726 0.000014346 0.000006318 43 6 0.000012879 0.000015660 0.000002747 44 6 -0.000009114 -0.000009518 -0.000014006 45 1 0.000008865 0.000004740 -0.000002742 46 6 -0.000014182 -0.000013944 -0.000013740 47 1 0.000001442 0.000000710 -0.000000759 48 6 -0.000002163 0.000003338 -0.000004369 49 1 -0.000001439 0.000002102 -0.000001182 50 1 -0.000006313 -0.000001520 -0.000003723 51 1 -0.000015155 -0.000011312 -0.000009344 52 1 0.000000777 0.000011011 -0.000002067 53 6 0.000014139 0.000001765 0.000004727 54 6 -0.000006446 0.000004639 0.000006631 55 6 0.000001785 0.000001614 0.000004649 56 6 -0.000006782 -0.000003304 -0.000002055 57 1 -0.000001947 0.000003456 0.000003051 58 6 0.000005842 -0.000008862 -0.000005473 59 1 0.000012878 -0.000009900 -0.000002709 60 6 -0.000013637 0.000001874 0.000005409 61 1 -0.000015290 0.000003297 0.000003633 62 1 0.000000544 -0.000003331 -0.000002659 63 1 -0.000010149 -0.000002318 -0.000003671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042185 RMS 0.000007392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 9 10 11 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.13117 0.00011 0.00044 0.00048 0.00052 Eigenvalues --- 0.00068 0.00079 0.00085 0.00116 0.00125 Eigenvalues --- 0.00178 0.00188 0.00195 0.00259 0.00295 Eigenvalues --- 0.00325 0.00368 0.00405 0.00504 0.00579 Eigenvalues --- 0.00686 0.00724 0.00838 0.00948 0.01024 Eigenvalues --- 0.01124 0.01279 0.01466 0.01479 0.01676 Eigenvalues --- 0.01719 0.01867 0.01935 0.02000 0.02439 Eigenvalues --- 0.02544 0.02783 0.02985 0.03188 0.03204 Eigenvalues --- 0.03271 0.03450 0.03499 0.03665 0.03920 Eigenvalues --- 0.04238 0.04898 0.05102 0.05147 0.05195 Eigenvalues --- 0.05248 0.05292 0.05318 0.05519 0.05574 Eigenvalues --- 0.05649 0.05908 0.05926 0.06073 0.06231 Eigenvalues --- 0.06339 0.06477 0.06523 0.06789 0.06878 Eigenvalues --- 0.07187 0.07485 0.07562 0.07766 0.07929 Eigenvalues --- 0.08245 0.08499 0.08783 0.09375 0.09609 Eigenvalues --- 0.09753 0.09874 0.10309 0.10367 0.10399 Eigenvalues --- 0.10516 0.10606 0.10673 0.11347 0.11656 Eigenvalues --- 0.11765 0.11792 0.12269 0.12578 0.12933 Eigenvalues --- 0.13225 0.13728 0.14797 0.14882 0.15713 Eigenvalues --- 0.16122 0.17492 0.18147 0.18409 0.18621 Eigenvalues --- 0.18668 0.19358 0.20030 0.20582 0.20650 Eigenvalues --- 0.20699 0.21307 0.21964 0.22079 0.22419 Eigenvalues --- 0.22802 0.23594 0.24668 0.24931 0.25559 Eigenvalues --- 0.26389 0.27250 0.29886 0.30461 0.33050 Eigenvalues --- 0.34370 0.36901 0.37670 0.37874 0.40506 Eigenvalues --- 0.40968 0.43128 0.44614 0.45139 0.45960 Eigenvalues --- 0.48362 0.50930 0.54337 0.56064 0.56851 Eigenvalues --- 0.56896 0.58133 0.60591 0.62342 0.63188 Eigenvalues --- 0.64255 0.66843 0.68548 0.68666 0.70084 Eigenvalues --- 0.71952 0.74988 0.75143 0.76091 0.78559 Eigenvalues --- 0.79126 0.79426 0.79664 0.80698 0.80935 Eigenvalues --- 0.82954 0.83720 0.84388 0.85060 0.85264 Eigenvalues --- 0.85828 0.86236 0.86733 0.87076 0.87978 Eigenvalues --- 0.89493 0.90003 0.91376 0.93196 0.94530 Eigenvalues --- 0.98189 1.01983 1.02455 1.03836 1.10726 Eigenvalues --- 1.10882 1.13488 1.13983 1.25189 1.30451 Eigenvalues --- 1.30649 1.30773 1.33157 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y39 Y36 1 0.59646 -0.45219 0.32692 0.32267 0.21173 Z36 Y37 Z37 X38 Z38 1 -0.17355 0.16765 -0.14205 -0.13518 -0.13463 RFO step: Lambda0=3.271706600D-09 Lambda=-4.94496083D-08. Linear search not attempted -- option 19 set. TrRot= -0.000019 -0.000019 0.000015 0.000001 -0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65756 0.00000 0.00000 0.00014 0.00012 -4.65744 Y1 1.48088 0.00000 0.00000 -0.00001 -0.00003 1.48085 Z1 1.29218 0.00000 0.00000 0.00031 0.00031 1.29249 X2 -6.45009 0.00000 0.00000 0.00024 0.00021 -6.44988 Y2 3.45962 0.00000 0.00000 0.00013 0.00010 3.45972 Z2 1.19358 0.00000 0.00000 0.00079 0.00079 1.19437 X3 -2.16272 0.00000 0.00000 0.00007 0.00005 -2.16268 Y3 2.69461 0.00000 0.00000 -0.00009 -0.00011 2.69450 Z3 0.45438 0.00000 0.00000 0.00000 0.00001 0.45440 X4 -2.77296 0.00000 0.00000 0.00007 0.00004 -2.77291 Y4 5.24652 0.00000 0.00000 -0.00012 -0.00014 5.24638 Z4 0.08663 0.00000 0.00000 -0.00010 -0.00010 0.08653 X5 1.24365 0.00000 0.00000 -0.00013 -0.00015 1.24350 Y5 3.29798 0.00000 0.00000 -0.00042 -0.00043 3.29754 Z5 -2.74762 0.00000 0.00000 -0.00029 -0.00027 -2.74789 X6 2.75008 0.00000 0.00000 -0.00029 -0.00030 2.74978 Y6 2.19092 0.00000 0.00000 -0.00074 -0.00075 2.19017 Z6 -4.63946 0.00001 0.00000 -0.00024 -0.00022 -4.63967 X7 3.07670 0.00000 0.00000 0.00001 -0.00001 3.07669 Y7 3.72825 0.00000 0.00000 -0.00014 -0.00015 3.72810 Z7 -0.56431 0.00000 0.00000 -0.00047 -0.00044 -0.56475 X8 4.75232 0.00000 0.00000 0.00013 0.00011 4.75244 Y8 1.65782 0.00000 0.00000 -0.00005 -0.00006 1.65777 Z8 -0.88332 0.00000 0.00000 -0.00040 -0.00037 -0.88369 X9 1.86809 0.00000 0.00000 0.00019 0.00016 1.86825 Y9 3.86996 0.00000 0.00000 -0.00001 -0.00002 3.86994 Z9 2.03566 0.00000 0.00000 -0.00039 -0.00037 2.03530 X10 -0.32690 0.00000 0.00000 0.00022 0.00019 -0.32670 Y10 2.34809 0.00000 0.00000 0.00002 0.00000 2.34808 Z10 2.35899 0.00000 0.00000 -0.00013 -0.00011 2.35888 X11 -4.61753 0.00000 0.00000 0.00118 0.00115 -4.61639 Y11 6.51413 0.00000 0.00000 -0.00001 -0.00004 6.51409 Z11 4.08452 0.00000 0.00000 0.00038 0.00039 4.08491 X12 -6.51322 0.00000 0.00000 0.00021 0.00018 -6.51304 Y12 7.75390 0.00000 0.00000 0.00017 0.00015 7.75405 Z12 -0.14129 0.00000 0.00000 0.00085 0.00085 -0.14044 X13 -5.10774 0.00000 0.00000 0.00043 0.00040 -5.10734 Y13 5.76409 0.00000 0.00000 0.00005 0.00002 5.76411 Z13 1.34796 0.00000 0.00000 0.00048 0.00048 1.34844 X14 5.09984 0.00000 0.00000 -0.00009 -0.00010 5.09974 Y14 1.41912 0.00000 0.00000 -0.00030 -0.00031 1.41881 Z14 -3.53066 0.00000 0.00000 -0.00040 -0.00037 -3.53103 X15 7.20143 0.00000 0.00000 -0.00043 -0.00044 7.20100 Y15 3.16011 0.00000 0.00000 -0.00014 -0.00015 3.15996 Z15 -4.45882 0.00000 0.00000 -0.00086 -0.00083 -4.45965 X16 5.58759 0.00001 0.00000 0.00022 0.00021 5.58780 Y16 -1.31034 0.00000 0.00000 -0.00032 -0.00033 -1.31067 Z16 -4.21717 0.00000 0.00000 -0.00009 -0.00006 -4.21723 X17 -5.24914 0.00000 0.00000 -0.00015 -0.00017 -5.24931 Y17 -0.00626 0.00000 0.00000 0.00014 0.00011 -0.00614 Z17 0.00071 0.00000 0.00000 0.00026 0.00026 0.00098 X18 -4.45651 0.00000 0.00000 0.00041 0.00038 -4.45613 Y18 0.73299 0.00000 0.00000 -0.00018 -0.00021 0.73278 Z18 3.21075 0.00000 0.00000 0.00021 0.00021 3.21096 X19 0.46759 0.00000 0.00000 -0.00013 -0.00014 0.46745 Y19 5.08028 0.00000 0.00000 -0.00049 -0.00051 5.07977 Z19 -3.44163 0.00000 0.00000 -0.00048 -0.00046 -3.44210 X20 4.10904 0.00000 0.00000 -0.00012 -0.00014 4.10890 Y20 5.50422 0.00000 0.00000 -0.00010 -0.00011 5.50410 Z20 -0.84475 0.00000 0.00000 -0.00069 -0.00066 -0.84541 X21 3.21593 0.00000 0.00000 0.00029 0.00026 3.21618 Y21 3.25257 0.00000 0.00000 0.00006 0.00004 3.25262 Z21 3.46264 0.00000 0.00000 -0.00046 -0.00044 3.46220 X22 1.37059 0.00000 0.00000 0.00022 0.00019 1.37077 Y22 5.84187 0.00000 0.00000 0.00000 -0.00001 5.84186 Z22 2.39991 0.00000 0.00000 -0.00045 -0.00043 2.39948 X23 -3.48531 0.00000 0.00000 0.00132 0.00128 -3.48404 Y23 8.23765 0.00000 0.00000 -0.00008 -0.00011 8.23755 Z23 4.14837 0.00000 0.00000 0.00012 0.00013 4.14850 X24 -3.59338 0.00000 0.00000 0.00137 0.00133 -3.59205 Y24 5.02143 0.00000 0.00000 -0.00011 -0.00013 5.02130 Z24 5.07269 0.00000 0.00000 0.00008 0.00008 5.07277 X25 -6.40932 0.00000 0.00000 0.00146 0.00141 -6.40790 Y25 6.85547 0.00000 0.00000 0.00010 0.00007 6.85554 Z25 5.04835 0.00000 0.00000 0.00085 0.00085 5.04920 X26 -5.45320 0.00000 0.00000 0.00036 0.00033 -5.45287 Y26 9.52267 0.00000 0.00000 0.00009 0.00006 9.52273 Z26 -0.14210 0.00000 0.00000 0.00060 0.00060 -0.14150 X27 -8.36150 0.00000 0.00000 0.00045 0.00041 -8.36109 Y27 8.09094 0.00000 0.00000 0.00034 0.00031 8.09125 Z27 0.70916 0.00000 0.00000 0.00132 0.00131 0.71047 X28 -6.76154 0.00000 0.00000 -0.00034 -0.00036 -6.76190 Y28 7.10276 0.00000 0.00000 0.00020 0.00017 7.10294 Z28 -2.08085 0.00000 0.00000 0.00090 0.00090 -2.07995 X29 7.33779 0.00000 0.00000 -0.00058 -0.00058 7.33720 Y29 3.05247 0.00000 0.00000 -0.00047 -0.00048 3.05200 Z29 -6.51448 0.00000 0.00000 -0.00085 -0.00082 -6.51530 X30 9.00541 0.00000 0.00000 -0.00028 -0.00029 9.00512 Y30 2.57943 0.00000 0.00000 0.00028 0.00028 2.57971 Z30 -3.64165 0.00000 0.00000 -0.00093 -0.00089 -3.64254 X31 6.83293 0.00000 0.00000 -0.00070 -0.00071 6.83222 Y31 5.12157 0.00000 0.00000 -0.00012 -0.00012 5.12145 Z31 -3.93937 0.00000 0.00000 -0.00119 -0.00115 -3.94052 X32 5.84121 0.00000 0.00000 0.00016 0.00016 5.84137 Y32 -1.46445 0.00000 0.00000 -0.00055 -0.00056 -1.46501 Z32 -6.25871 0.00000 0.00000 -0.00007 -0.00004 -6.25875 X33 3.96911 0.00000 0.00000 0.00041 0.00040 3.96951 Y33 -2.44746 0.00000 0.00000 -0.00048 -0.00049 -2.44795 Z33 -3.65577 0.00000 0.00000 0.00013 0.00016 -3.65561 X34 7.29321 0.00000 0.00000 0.00034 0.00033 7.29354 Y34 -1.99619 0.00000 0.00000 0.00001 0.00000 -1.99619 Z34 -3.28572 0.00000 0.00000 -0.00008 -0.00005 -3.28577 X35 -0.82111 -0.00001 0.00000 -0.00011 -0.00013 -0.82124 Y35 -1.03083 0.00002 0.00000 -0.00029 -0.00031 -1.03114 Z35 -1.96144 -0.00001 0.00000 0.00045 0.00046 -1.96098 X36 -0.92854 -0.00002 0.00000 -0.00031 -0.00033 -0.92887 Y36 -3.44612 -0.00001 0.00000 -0.00014 -0.00016 -3.44628 Z36 0.94607 0.00001 0.00000 0.00043 0.00044 0.94651 X37 1.58063 0.00004 0.00000 -0.00017 -0.00018 1.58045 Y37 -3.96221 -0.00003 0.00000 0.00022 0.00021 -3.96200 Z37 0.49947 -0.00002 0.00000 0.00040 0.00042 0.49989 X38 -1.06884 0.00000 0.00000 -0.00014 -0.00015 -1.06900 Y38 1.68714 0.00000 0.00000 -0.00028 -0.00030 1.68684 Z38 -2.03894 0.00000 0.00000 0.00001 0.00002 -2.03892 X39 -2.63935 0.00001 0.00000 -0.00021 -0.00022 -2.63957 Y39 1.27856 -0.00001 0.00000 -0.00043 -0.00045 1.27811 Z39 -3.93822 0.00001 0.00000 0.00016 0.00017 -3.93805 X40 -1.38624 -0.00001 0.00000 -0.00063 -0.00065 -1.38690 Y40 -2.26599 0.00003 0.00000 0.00000 -0.00002 -2.26601 Z40 2.55512 0.00002 0.00000 0.00040 0.00042 2.55554 X41 -3.01916 0.00001 0.00000 -0.00007 -0.00008 -3.01924 Y41 -4.99194 0.00000 0.00000 -0.00027 -0.00029 -4.99223 Z41 -0.03227 -0.00001 0.00000 0.00007 0.00007 -0.03220 X42 -2.88697 0.00001 0.00000 0.00044 0.00043 -2.88654 Y42 -6.25227 0.00001 0.00000 -0.00014 -0.00017 -6.25244 Z42 -2.35210 0.00001 0.00000 0.00003 0.00004 -2.35206 X43 -5.21323 0.00001 0.00000 -0.00045 -0.00047 -5.21370 Y43 -5.21055 0.00002 0.00000 -0.00027 -0.00029 -5.21084 Z43 1.41840 0.00000 0.00000 -0.00049 -0.00049 1.41792 X44 -4.90028 -0.00001 0.00000 0.00056 0.00056 -4.89972 Y44 -7.70692 -0.00001 0.00000 -0.00005 -0.00008 -7.70700 Z44 -3.18388 -0.00001 0.00000 -0.00055 -0.00055 -3.18443 X45 -1.22589 0.00001 0.00000 0.00073 0.00073 -1.22516 Y45 -6.05737 0.00000 0.00000 -0.00004 -0.00006 -6.05743 Z45 -3.53337 0.00000 0.00000 0.00043 0.00044 -3.53293 X46 -7.22558 -0.00001 0.00000 -0.00033 -0.00034 -7.22592 Y46 -6.67865 -0.00001 0.00000 -0.00022 -0.00025 -6.67890 Z46 0.58791 -0.00001 0.00000 -0.00106 -0.00107 0.58685 X47 -5.33912 0.00000 0.00000 -0.00086 -0.00088 -5.34000 Y47 -4.23281 0.00000 0.00000 -0.00035 -0.00037 -4.23318 Z47 3.21583 0.00000 0.00000 -0.00047 -0.00047 3.21536 X48 -7.07352 0.00000 0.00000 0.00017 0.00017 -7.07336 Y48 -7.93014 0.00000 0.00000 -0.00010 -0.00013 -7.93027 Z48 -1.71521 0.00000 0.00000 -0.00110 -0.00110 -1.71631 X49 -4.78183 0.00000 0.00000 0.00094 0.00095 -4.78088 Y49 -8.66486 0.00000 0.00000 0.00013 0.00010 -8.66476 Z49 -4.99035 0.00000 0.00000 -0.00060 -0.00060 -4.99095 X50 -8.91250 -0.00001 0.00000 -0.00066 -0.00067 -8.91318 Y50 -6.83702 0.00000 0.00000 -0.00021 -0.00024 -6.83726 Z50 1.73823 0.00000 0.00000 -0.00152 -0.00153 1.73669 X51 -8.64339 -0.00002 0.00000 0.00026 0.00026 -8.64312 Y51 -9.06971 -0.00001 0.00000 -0.00006 -0.00009 -9.06980 Z51 -2.37222 -0.00001 0.00000 -0.00155 -0.00156 -2.37379 X52 2.01949 0.00000 0.00000 0.00003 0.00002 2.01951 Y52 -5.26521 0.00001 0.00000 0.00057 0.00056 -5.26465 Z52 -1.02389 0.00000 0.00000 0.00026 0.00028 -1.02360 X53 3.70297 0.00001 0.00000 -0.00032 -0.00034 3.70264 Y53 -3.22192 0.00000 0.00000 0.00051 0.00050 -3.22142 Z53 2.05945 0.00000 0.00000 0.00045 0.00047 2.05992 X54 6.10164 -0.00001 0.00000 -0.00030 -0.00032 6.10132 Y54 -4.14840 0.00000 0.00000 0.00074 0.00073 -4.14767 Z54 1.42206 0.00001 0.00000 0.00039 0.00042 1.42249 X55 3.44834 0.00000 0.00000 -0.00043 -0.00046 3.44788 Y55 -1.76664 0.00000 0.00000 0.00037 0.00036 -1.76628 Z55 4.26010 0.00000 0.00000 0.00050 0.00052 4.26063 X56 8.19448 -0.00001 0.00000 -0.00039 -0.00041 8.19407 Y56 -3.59042 0.00000 0.00000 0.00077 0.00077 -3.58966 Z56 2.89343 0.00000 0.00000 0.00041 0.00045 2.89387 X57 6.31306 0.00000 0.00000 -0.00025 -0.00026 6.31280 Y57 -5.32087 0.00000 0.00000 0.00085 0.00084 -5.32004 Z57 -0.24428 0.00000 0.00000 0.00035 0.00038 -0.24390 X58 5.54117 0.00001 0.00000 -0.00048 -0.00052 5.54065 Y58 -1.20797 -0.00001 0.00000 0.00047 0.00046 -1.20751 Z58 5.72661 -0.00001 0.00000 0.00049 0.00052 5.72713 X59 1.61760 0.00001 0.00000 -0.00046 -0.00049 1.61710 Y59 -1.03627 -0.00001 0.00000 0.00014 0.00012 -1.03615 Z59 4.80418 0.00000 0.00000 0.00056 0.00058 4.80476 X60 7.92083 -0.00001 0.00000 -0.00048 -0.00051 7.92032 Y60 -2.10473 0.00000 0.00000 0.00065 0.00065 -2.10409 Z60 5.04391 0.00001 0.00000 0.00046 0.00049 5.04441 X61 10.03586 -0.00002 0.00000 -0.00041 -0.00043 10.03543 Y61 -4.31584 0.00000 0.00000 0.00087 0.00086 -4.31498 Z61 2.36858 0.00000 0.00000 0.00039 0.00043 2.36902 X62 5.32184 0.00000 0.00000 -0.00054 -0.00058 5.32125 Y62 -0.07008 0.00000 0.00000 0.00037 0.00036 -0.06972 Z62 7.41532 0.00000 0.00000 0.00053 0.00056 7.41587 X63 9.55276 -0.00001 0.00000 -0.00054 -0.00058 9.55218 Y63 -1.66040 0.00000 0.00000 0.00069 0.00068 -1.65972 Z63 6.19918 0.00000 0.00000 0.00048 0.00052 6.19970 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001561 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-2.477006D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523360 -0.515617 0.697405 2 8 0 3.586649 -1.444370 0.621512 3 6 0 1.291226 -1.286943 0.208605 4 8 0 1.769675 -2.582824 -0.031283 5 6 0 -0.442167 -1.743819 -1.526016 6 8 0 -1.289360 -1.214306 -2.517377 7 6 0 -1.393346 -2.126209 -0.396129 8 8 0 -2.398114 -1.133544 -0.538196 9 6 0 -0.765969 -2.181381 0.986251 10 8 0 0.293069 -1.255678 1.206559 11 6 0 2.790992 -3.219893 2.073365 12 6 0 3.889745 -3.668572 -0.169129 13 6 0 3.020387 -2.739413 0.645632 14 6 0 -2.578485 -0.974271 -1.936205 15 6 0 -3.571249 -1.996856 -2.479854 16 6 0 -2.996661 0.444175 -2.249148 17 1 0 2.751984 0.328204 0.049287 18 1 0 2.359958 -0.174757 1.724940 19 1 0 0.078661 -2.618615 -1.921660 20 1 0 -1.826069 -3.115830 -0.588703 21 1 0 -1.521079 -1.968352 1.741296 22 1 0 -0.386734 -3.194617 1.143950 23 1 0 2.300389 -4.195166 2.063002 24 1 0 2.155518 -2.518360 2.616619 25 1 0 3.747454 -3.310637 2.591761 26 1 0 3.440257 -4.661895 -0.213949 27 1 0 4.876362 -3.751282 0.289903 28 1 0 3.992955 -3.271240 -1.179529 29 1 0 -3.636408 -1.905918 -3.565789 30 1 0 -4.560008 -1.818095 -2.051927 31 1 0 -3.261444 -3.015644 -2.241004 32 1 0 -3.126379 0.552132 -3.327716 33 1 0 -2.218739 1.127901 -1.915628 34 1 0 -3.940852 0.681775 -1.757852 35 8 0 0.374592 0.638836 -1.006300 36 6 0 0.265544 1.853720 0.579964 37 6 0 -1.081920 1.982059 0.332272 38 6 0 0.670768 -0.772263 -1.099172 39 8 0 1.483462 -0.423071 -2.081599 40 1 0 0.567743 1.228153 1.411231 41 6 0 1.276534 2.812694 0.111602 42 6 0 1.145068 3.514867 -1.091052 43 6 0 2.407266 3.030354 0.902049 44 6 0 2.120043 4.418221 -1.484402 45 1 0 0.291337 3.336360 -1.733947 46 6 0 3.380912 3.940692 0.509638 47 1 0 2.521539 2.487086 1.834058 48 6 0 3.239434 4.636667 -0.684529 49 1 0 2.010946 4.951731 -2.421518 50 1 0 4.250647 4.102219 1.135666 51 1 0 3.999395 5.344020 -0.995601 52 1 0 -1.382240 2.671535 -0.451077 53 6 0 -2.162323 1.432229 1.123906 54 6 0 -3.475475 1.786791 0.784467 55 6 0 -1.953871 0.637545 2.260736 56 6 0 -4.550905 1.336356 1.533126 57 1 0 -3.647394 2.424453 -0.075105 58 6 0 -3.029224 0.186847 3.006818 59 1 0 -0.950582 0.353519 2.549800 60 6 0 -4.330287 0.527891 2.642992 61 1 0 -5.559611 1.616733 1.254039 62 1 0 -2.855396 -0.432634 3.878967 63 1 0 -5.168365 0.171639 3.230790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1534158 0.1313021 0.0986317 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30710 -19.26926 -19.26906 -19.26025 -19.25844 Alpha occ. eigenvalues -- -19.25372 -19.24159 -10.39756 -10.39692 -10.39147 Alpha occ. eigenvalues -- -10.38648 -10.34461 -10.34029 -10.34026 -10.33910 Alpha occ. eigenvalues -- -10.33754 -10.33672 -10.31370 -10.31183 -10.30296 Alpha occ. eigenvalues -- -10.30220 -10.30133 -10.29918 -10.29811 -10.29761 Alpha occ. eigenvalues -- -10.29736 -10.29645 -10.29574 -10.29551 -10.27545 Alpha occ. eigenvalues -- -10.27342 -10.27132 -10.26969 -1.22813 -1.20691 Alpha occ. eigenvalues -- -1.18066 -1.16017 -1.10924 -1.10388 -1.02416 Alpha occ. eigenvalues -- -0.98412 -0.97607 -0.92577 -0.92018 -0.91326 Alpha occ. eigenvalues -- -0.87898 -0.86275 -0.85947 -0.85339 -0.83707 Alpha occ. eigenvalues -- -0.82868 -0.80667 -0.79914 -0.79331 -0.75323 Alpha occ. eigenvalues -- -0.74076 -0.72847 -0.71891 -0.71566 -0.69788 Alpha occ. eigenvalues -- -0.69025 -0.67915 -0.66606 -0.66293 -0.62874 Alpha occ. eigenvalues -- -0.62536 -0.62081 -0.61367 -0.60464 -0.59176 Alpha occ. eigenvalues -- -0.58692 -0.57530 -0.57072 -0.56592 -0.55763 Alpha occ. eigenvalues -- -0.55474 -0.54870 -0.54241 -0.54204 -0.53993 Alpha occ. eigenvalues -- -0.53500 -0.52930 -0.51917 -0.51772 -0.51557 Alpha occ. eigenvalues -- -0.51513 -0.50640 -0.50165 -0.48944 -0.48869 Alpha occ. eigenvalues -- -0.48504 -0.47888 -0.47779 -0.47483 -0.47357 Alpha occ. eigenvalues -- -0.47028 -0.46471 -0.45653 -0.45263 -0.44965 Alpha occ. eigenvalues -- -0.44765 -0.44690 -0.43895 -0.43718 -0.43593 Alpha occ. eigenvalues -- -0.43446 -0.42992 -0.42596 -0.41674 -0.41258 Alpha occ. eigenvalues -- -0.39516 -0.37698 -0.37451 -0.36889 -0.35460 Alpha occ. eigenvalues -- -0.34869 -0.34485 -0.34347 -0.34239 -0.32115 Alpha occ. eigenvalues -- -0.28885 Alpha virt. eigenvalues -- -0.07294 0.00248 0.04871 0.05085 0.06988 Alpha virt. eigenvalues -- 0.10855 0.11781 0.11969 0.12306 0.12724 Alpha virt. eigenvalues -- 0.13143 0.14356 0.15043 0.15727 0.16022 Alpha virt. eigenvalues -- 0.16328 0.16678 0.17210 0.17431 0.17720 Alpha virt. eigenvalues -- 0.17941 0.18247 0.18520 0.19185 0.19804 Alpha virt. eigenvalues -- 0.20278 0.20473 0.20736 0.21138 0.21401 Alpha virt. eigenvalues -- 0.21815 0.22111 0.22541 0.22825 0.23137 Alpha virt. eigenvalues -- 0.23728 0.23857 0.24262 0.24559 0.25264 Alpha virt. eigenvalues -- 0.25771 0.25969 0.26546 0.26703 0.27460 Alpha virt. eigenvalues -- 0.28705 0.28893 0.29489 0.30233 0.31090 Alpha virt. eigenvalues -- 0.31248 0.31528 0.32088 0.32266 0.32767 Alpha virt. eigenvalues -- 0.33508 0.33966 0.34632 0.35112 0.35262 Alpha virt. eigenvalues -- 0.36335 0.36362 0.36784 0.37014 0.37220 Alpha virt. eigenvalues -- 0.38115 0.38315 0.38620 0.38967 0.39219 Alpha virt. eigenvalues -- 0.40067 0.40460 0.40786 0.41182 0.42001 Alpha virt. eigenvalues -- 0.43032 0.43952 0.45133 0.45306 0.45637 Alpha virt. eigenvalues -- 0.46414 0.46775 0.47360 0.47544 0.48132 Alpha virt. eigenvalues -- 0.48383 0.48590 0.48940 0.49054 0.49701 Alpha virt. eigenvalues -- 0.49909 0.50274 0.50436 0.50693 0.51522 Alpha virt. eigenvalues -- 0.51656 0.51981 0.52159 0.52788 0.52971 Alpha virt. eigenvalues -- 0.53545 0.53760 0.54199 0.54957 0.55182 Alpha virt. eigenvalues -- 0.55423 0.56458 0.56761 0.57091 0.57604 Alpha virt. eigenvalues -- 0.57903 0.58306 0.59313 0.59730 0.59863 Alpha virt. eigenvalues -- 0.60045 0.60219 0.60982 0.61967 0.62069 Alpha virt. eigenvalues -- 0.62204 0.62597 0.63344 0.63715 0.64135 Alpha virt. eigenvalues -- 0.64404 0.65009 0.65432 0.65868 0.66461 Alpha virt. eigenvalues -- 0.66795 0.67146 0.67569 0.67892 0.67956 Alpha virt. eigenvalues -- 0.68375 0.68570 0.68870 0.69024 0.69328 Alpha virt. eigenvalues -- 0.69446 0.69665 0.70201 0.70489 0.70671 Alpha virt. eigenvalues -- 0.71461 0.71563 0.72195 0.72395 0.72935 Alpha virt. eigenvalues -- 0.73129 0.73660 0.73983 0.74295 0.75137 Alpha virt. eigenvalues -- 0.75237 0.76323 0.76541 0.76871 0.77821 Alpha virt. eigenvalues -- 0.78100 0.78508 0.79536 0.80103 0.80230 Alpha virt. eigenvalues -- 0.81694 0.82215 0.82288 0.82435 0.82662 Alpha virt. eigenvalues -- 0.84033 0.84380 0.84844 0.86740 0.86873 Alpha virt. eigenvalues -- 0.87629 0.87928 0.89296 0.89552 0.89816 Alpha virt. eigenvalues -- 0.90713 0.91321 0.92327 0.92755 0.93065 Alpha virt. eigenvalues -- 0.93115 0.93848 0.94037 0.94342 0.96600 Alpha virt. eigenvalues -- 0.97109 0.97595 0.97749 0.98587 0.98986 Alpha virt. eigenvalues -- 0.99515 1.00322 1.01081 1.02212 1.02638 Alpha virt. eigenvalues -- 1.03670 1.05033 1.05540 1.06556 1.06859 Alpha virt. eigenvalues -- 1.07655 1.08416 1.08982 1.09484 1.09836 Alpha virt. eigenvalues -- 1.10441 1.11315 1.12153 1.12528 1.12871 Alpha virt. eigenvalues -- 1.13844 1.14978 1.15304 1.15913 1.16391 Alpha virt. eigenvalues -- 1.16819 1.17723 1.18924 1.19405 1.19964 Alpha virt. eigenvalues -- 1.21179 1.21354 1.22003 1.23567 1.24433 Alpha virt. eigenvalues -- 1.24733 1.26530 1.27182 1.27584 1.28117 Alpha virt. eigenvalues -- 1.29543 1.29957 1.30400 1.31218 1.32266 Alpha virt. eigenvalues -- 1.33161 1.33451 1.34066 1.35545 1.36389 Alpha virt. eigenvalues -- 1.36568 1.38157 1.39463 1.40771 1.42578 Alpha virt. eigenvalues -- 1.43042 1.43779 1.45019 1.46455 1.46857 Alpha virt. eigenvalues -- 1.47017 1.48509 1.48890 1.49701 1.50462 Alpha virt. eigenvalues -- 1.50887 1.51766 1.52042 1.52570 1.53408 Alpha virt. eigenvalues -- 1.53506 1.53625 1.54343 1.54830 1.55275 Alpha virt. eigenvalues -- 1.55391 1.56146 1.56769 1.56960 1.57761 Alpha virt. eigenvalues -- 1.58451 1.58802 1.59163 1.59995 1.60636 Alpha virt. eigenvalues -- 1.61012 1.61607 1.62292 1.62490 1.63075 Alpha virt. eigenvalues -- 1.63564 1.63851 1.64186 1.64364 1.64882 Alpha virt. eigenvalues -- 1.65155 1.65667 1.66535 1.67117 1.67434 Alpha virt. eigenvalues -- 1.68111 1.68241 1.68589 1.69242 1.69669 Alpha virt. eigenvalues -- 1.69849 1.70858 1.71419 1.71814 1.72180 Alpha virt. eigenvalues -- 1.72685 1.73126 1.73261 1.73348 1.74650 Alpha virt. eigenvalues -- 1.75253 1.75858 1.76188 1.77377 1.78007 Alpha virt. eigenvalues -- 1.78796 1.79101 1.79820 1.80168 1.80781 Alpha virt. eigenvalues -- 1.81331 1.81408 1.82186 1.82694 1.83053 Alpha virt. eigenvalues -- 1.83364 1.84232 1.84319 1.84992 1.85559 Alpha virt. eigenvalues -- 1.86053 1.86282 1.86429 1.87470 1.88198 Alpha virt. eigenvalues -- 1.89116 1.89426 1.90322 1.90768 1.91439 Alpha virt. eigenvalues -- 1.92079 1.92610 1.93304 1.94447 1.95229 Alpha virt. eigenvalues -- 1.96020 1.96443 1.96474 1.97227 1.97545 Alpha virt. eigenvalues -- 1.98050 1.98629 1.98844 1.99112 1.99452 Alpha virt. eigenvalues -- 2.00000 2.00192 2.00404 2.00709 2.01049 Alpha virt. eigenvalues -- 2.01251 2.01521 2.02097 2.02527 2.03059 Alpha virt. eigenvalues -- 2.04660 2.05017 2.05498 2.06349 2.07008 Alpha virt. eigenvalues -- 2.07804 2.08982 2.09429 2.09921 2.11060 Alpha virt. eigenvalues -- 2.12176 2.13170 2.13889 2.15217 2.16474 Alpha virt. eigenvalues -- 2.16901 2.17479 2.18088 2.19059 2.20581 Alpha virt. eigenvalues -- 2.22324 2.22796 2.23203 2.24745 2.25645 Alpha virt. eigenvalues -- 2.25886 2.26370 2.27233 2.27446 2.28089 Alpha virt. eigenvalues -- 2.28619 2.31694 2.32513 2.34298 2.34856 Alpha virt. eigenvalues -- 2.35218 2.36507 2.36813 2.37681 2.38857 Alpha virt. eigenvalues -- 2.39674 2.40069 2.41087 2.41388 2.41528 Alpha virt. eigenvalues -- 2.42224 2.42885 2.43793 2.44141 2.44530 Alpha virt. eigenvalues -- 2.45270 2.46108 2.46716 2.47823 2.48693 Alpha virt. eigenvalues -- 2.49127 2.49718 2.50973 2.51608 2.52924 Alpha virt. eigenvalues -- 2.53631 2.54183 2.55465 2.55983 2.56882 Alpha virt. eigenvalues -- 2.58342 2.60209 2.61216 2.61357 2.61463 Alpha virt. eigenvalues -- 2.61801 2.62556 2.63995 2.64419 2.64745 Alpha virt. eigenvalues -- 2.64891 2.65220 2.65839 2.66582 2.67675 Alpha virt. eigenvalues -- 2.68455 2.68974 2.69095 2.69498 2.69570 Alpha virt. eigenvalues -- 2.69862 2.70587 2.71411 2.71863 2.72486 Alpha virt. eigenvalues -- 2.72710 2.73204 2.73721 2.74446 2.75264 Alpha virt. eigenvalues -- 2.75778 2.76441 2.76782 2.77168 2.78657 Alpha virt. eigenvalues -- 2.79145 2.79947 2.82312 2.83212 2.83340 Alpha virt. eigenvalues -- 2.83629 2.84952 2.85960 2.86079 2.87261 Alpha virt. eigenvalues -- 2.87799 2.88224 2.89498 2.90401 2.91238 Alpha virt. eigenvalues -- 2.91857 2.92623 2.92911 2.93450 2.94179 Alpha virt. eigenvalues -- 2.95377 2.95850 2.95965 2.97012 2.97911 Alpha virt. eigenvalues -- 2.98664 2.99072 2.99868 3.00506 3.00697 Alpha virt. eigenvalues -- 3.01150 3.01765 3.03058 3.03768 3.04724 Alpha virt. eigenvalues -- 3.06100 3.07813 3.08413 3.08934 3.09141 Alpha virt. eigenvalues -- 3.11240 3.11854 3.12886 3.14767 3.15485 Alpha virt. eigenvalues -- 3.17037 3.17359 3.19135 3.19870 3.20341 Alpha virt. eigenvalues -- 3.20637 3.21749 3.23109 3.23594 3.23820 Alpha virt. eigenvalues -- 3.24676 3.26527 3.27278 3.28718 3.28944 Alpha virt. eigenvalues -- 3.30762 3.30844 3.31214 3.31347 3.34105 Alpha virt. eigenvalues -- 3.34306 3.35819 3.38779 3.40028 3.41335 Alpha virt. eigenvalues -- 3.42041 3.42778 3.43600 3.45631 3.46380 Alpha virt. eigenvalues -- 3.46894 3.47552 3.48427 3.49831 3.51639 Alpha virt. eigenvalues -- 3.52914 3.55728 3.57303 3.57569 3.58732 Alpha virt. eigenvalues -- 3.60683 3.61715 3.63094 3.63864 3.70896 Alpha virt. eigenvalues -- 3.71999 3.76525 3.77200 3.78759 3.87393 Alpha virt. eigenvalues -- 3.87594 3.88644 3.89870 3.90182 3.92272 Alpha virt. eigenvalues -- 3.92872 3.93452 3.95226 3.95842 3.98841 Alpha virt. eigenvalues -- 4.01617 4.03875 4.05604 4.07489 4.09270 Alpha virt. eigenvalues -- 4.11104 4.11891 4.12195 4.13190 4.13923 Alpha virt. eigenvalues -- 4.19001 4.21984 4.22540 4.23178 4.23981 Alpha virt. eigenvalues -- 4.24524 4.26641 4.28085 4.29252 4.31398 Alpha virt. eigenvalues -- 4.35799 4.38175 4.38758 4.43459 4.45032 Alpha virt. eigenvalues -- 4.46693 4.62496 4.93271 4.93889 5.04065 Alpha virt. eigenvalues -- 5.07828 5.15044 5.17922 5.19110 5.21593 Alpha virt. eigenvalues -- 5.23788 5.25305 5.29308 5.34583 5.41294 Alpha virt. eigenvalues -- 5.42667 5.50408 5.51577 5.57679 5.65085 Alpha virt. eigenvalues -- 5.70230 5.81006 5.84509 5.92392 5.98047 Alpha virt. eigenvalues -- 23.62414 23.70812 23.74923 23.80099 23.81312 Alpha virt. eigenvalues -- 23.86201 23.95171 23.98435 23.99430 24.00204 Alpha virt. eigenvalues -- 24.03368 24.04953 24.05293 24.06128 24.06330 Alpha virt. eigenvalues -- 24.06694 24.07818 24.08338 24.09864 24.18856 Alpha virt. eigenvalues -- 24.19366 24.23362 24.23810 24.24580 24.32674 Alpha virt. eigenvalues -- 24.32819 49.98877 50.07109 50.07941 50.08311 Alpha virt. eigenvalues -- 50.10573 50.13238 50.14760 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.037364 2 O -0.376711 3 C 0.042662 4 O -0.373039 5 C 0.015393 6 O -0.386528 7 C -0.042576 8 O -0.363551 9 C 0.005261 10 O -0.383821 11 C -0.244785 12 C -0.269878 13 C 0.118847 14 C 0.141045 15 C -0.245100 16 C -0.269693 17 H 0.149741 18 H 0.139223 19 H 0.159526 20 H 0.150430 21 H 0.155070 22 H 0.154710 23 H 0.133656 24 H 0.127299 25 H 0.131659 26 H 0.134338 27 H 0.134780 28 H 0.125845 29 H 0.128124 30 H 0.126577 31 H 0.119798 32 H 0.129676 33 H 0.120114 34 H 0.130930 35 O -0.313658 36 C -0.210315 37 C 0.031271 38 C 0.465202 39 O -0.412332 40 H 0.164276 41 C 0.043450 42 C -0.091733 43 C -0.122115 44 C -0.128449 45 H 0.134603 46 C -0.122882 47 H 0.138393 48 C -0.112686 49 H 0.132796 50 H 0.133288 51 H 0.133720 52 H 0.161374 53 C -0.017228 54 C -0.104487 55 C -0.110372 56 C -0.121215 57 H 0.142867 58 C -0.124424 59 H 0.148662 60 C -0.101783 61 H 0.134605 62 H 0.135366 63 H 0.137417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326328 2 O -0.376711 3 C 0.042662 4 O -0.373039 5 C 0.174919 6 O -0.386528 7 C 0.107855 8 O -0.363551 9 C 0.315041 10 O -0.383821 11 C 0.147829 12 C 0.125086 13 C 0.118847 14 C 0.141045 15 C 0.129400 16 C 0.111028 35 O -0.313658 36 C -0.046039 37 C 0.192645 38 C 0.465202 39 O -0.412332 41 C 0.043450 42 C 0.042870 43 C 0.016278 44 C 0.004347 46 C 0.010406 48 C 0.021034 53 C -0.017228 54 C 0.038380 55 C 0.038290 56 C 0.013390 58 C 0.010942 60 C 0.035634 Electronic spatial extent (au): = 12507.1745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1469 Y= 0.3466 Z= 6.2820 Tot= 8.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.5334 YY= -169.3483 ZZ= -193.9547 XY= 2.4220 XZ= 7.7058 YZ= -10.3128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7454 YY= 9.9305 ZZ= -14.6759 XY= 2.4220 XZ= 7.7058 YZ= -10.3128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.7806 YYY= -64.7582 ZZZ= 34.2850 XYY= 54.0600 XXY= 22.1232 XXZ= 26.8600 XZZ= -24.2231 YZZ= -10.7411 YYZ= -34.0183 XYZ= 1.9645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7157.0148 YYYY= -6014.5068 ZZZZ= -2856.8459 XXXY= -21.4688 XXXZ= -21.9780 YYYX= 81.8098 YYYZ= -215.7307 ZZZX= 16.3608 ZZZY= -100.8664 XXYY= -2012.3318 XXZZ= -1622.0687 YYZZ= -1474.1051 XXYZ= -34.6969 YYXZ= 29.2314 ZZXY= 52.9930 N-N= 3.830129796385D+03 E-N=-1.124799130081D+04 KE= 1.529566947399D+03 1\1\GINC-CX1-27-11-4\FTS\RwB97XD\6-311G(d,p)\C26H30O7\RZEPA\22-Oct-201 3\0\\# wb97xd/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) freq sc rf=(cpcm,solvent=water) # integral=grid=ultrafine output=wfn\\Title Ca rd Required\\0,1\C,-2.4646741086,0.7836492837,0.683789949\O,-3.4132402 704,1.8307520549,0.6316163728\C,-1.1444647387,1.4259250537,0.240449687 6\O,-1.4673863608,2.7763385784,0.0458411446\C,0.6581097887,1.745215054 4,-1.4539762954\O,1.4552804778,1.1593858175,-2.4550952744\C,1.62811881 75,1.9729047935,-0.2986191686\O,2.5148210002,0.8772829871,-0.467431201 4\C,0.9885529921,2.047895988,1.077226273\O,-0.172986334,1.2425542739,1 .2483247342\C,-2.4434931471,3.4471269843,2.1614372901\C,-3.4466470667, 4.103187205,-0.0747681798\C,-2.7028989512,3.0502240915,0.7133071602\C, 2.6987192761,0.7509681744,-1.8683442791\C,3.8108350582,1.672256154,-2. 3595082605\C,2.9568248065,-0.693399607,-2.2316316498\H,-2.7777271904,- 0.0033101885,0.0003780132\H,-2.3582820621,0.3878811054,1.6990549533\H, 0.2474401374,2.6883667542,-1.8212329303\H,2.1744091765,2.9127059403,-0 .4470222803\H,1.7017952216,1.7211871172,1.8323498761\H,0.7252830019,3. 0913861735,1.2699760305\H,-1.844348248,4.359179223,2.1952244468\H,-1.9 015338463,2.6572275653,2.6843525386\H,-3.3916638065,3.6277576091,2.671 4693066\H,-2.8857081316,5.039182183,-0.0751957572\H,-4.4247157252,4.28 15431827,0.3752725826\H,-3.5780532964,3.758621355,-1.1011405118\H,3.88 29896297,1.6153001442,-3.4473137723\H,4.7654578686,1.3649764842,-1.927 077997\H,3.6158313626,2.7102195058,-2.0846238478\H,3.091035216,-0.7749 525888,-3.3119687231\H,2.1003599554,-1.2951376047,-1.9345501126\H,3.85 94001962,-1.0563393722,-1.7387282056\O,-0.4345122998,-0.5454939374,-1. 0379519184\C,-0.4913624038,-1.8236061785,0.5006402811\C,0.8364329296,- 2.0967111356,0.2643064406\C,-0.5656082056,0.8927959397,-1.0789603122\O ,-1.3966842283,0.6765869051,-2.0840160781\H,-0.7335690491,-1.199110466 3,1.3521128974\C,-1.59766873,-2.641620879,-0.0170788522\C,-1.527717400 1,-3.3085603651,-1.2446802869\C,-2.7587209225,-2.7573024783,0.75058632 43\C,-2.5931142448,-4.078326822,-1.6848376423\H,-0.6487131273,-3.20542 14631,-1.8697803994\C,-3.8236137868,-3.5341896035,0.3111103704\H,-2.82 53412683,-2.2399068965,1.7017451469\C,-3.7431476661,-4.1964468416,-0.9 076480864\H,-2.5304342608,-4.5852482173,-2.6407784045\H,-4.7162926914, -3.6179976827,0.9198314162\H,-4.5738841279,-4.7994817153,-1.255327393\ H,1.0686676703,-2.7862300407,-0.5418173674\C,1.9595287656,-1.704966662 8,1.0898125645\C,3.2288486588,-2.1952365947,0.7525242342\C,1.824781904 9,-0.9348657666,2.254349464\C,4.3363304069,-1.8999687298,1.5311348075\ H,3.3407293809,-2.8156854844,-0.1292684627\C,2.9322597525,-0.639231810 3,3.0303936134\H,0.8559965172,-0.5483683584,2.5422605527\C,4.191520550 8,-1.113775965,2.6691235894\H,5.310749958,-2.283842687,1.2533997897\H, 2.8161940162,-0.0370828665,3.9240167933\H,5.0551030518,-0.8786478824,3 .2804646554\\Version=ES64L-G09RevD.01\State=1-A\HF=-1535.1466812\RMSD= 5.950e-09\RMSF=7.392e-06\Dipole=1.9551229,-0.4612163,2.4884055\Quadrup ole=4.1424555,6.2733785,-10.415834,2.2259007,-4.4854986,8.959978\PG=C0 1 [X(C26H30O7)]\\@ Writing a WFN file to "a.wfn" IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 3 days 11 hours 35 minutes 59.9 seconds. File lengths (MBytes): RWF= 3464 Int= 0 D2E= 0 Chk= 55 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 00:29:41 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 -2.464674108609 0.783649283696 0.683789948987 O -3.413240270383 1.830752054909 0.631616372836 C -1.144464738715 1.425925053746 0.240449687551 O -1.467386360796 2.776338578394 0.045841144646 C 0.658109788687 1.745215054417 -1.453976295396 O 1.455280477756 1.159385817506 -2.455095274434 C 1.628118817476 1.972904793509 -0.298619168577 O 2.514821000210 0.877282987098 -0.467431201372 C 0.988552992140 2.047895988049 1.077226273033 O -0.172986334006 1.242554273947 1.248324734163 C -2.443493147127 3.447126984275 2.161437290112 C -3.446647066675 4.103187204999 -0.074768179809 C -2.702898951193 3.050224091515 0.713307160192 C 2.698719276149 0.750968174422 -1.868344279074 C 3.810835058165 1.672256154007 -2.359508260466 C 2.956824806505 -0.693399607029 -2.231631649836 H -2.777727190402 -0.003310188504 0.000378013218 H -2.358282062112 0.387881105367 1.699054953345 H 0.247440137350 2.688366754203 -1.821232930256 H 2.174409176538 2.912705940253 -0.447022280294 H 1.701795221637 1.721187117232 1.832349876076 H 0.725283001880 3.091386173531 1.269976030526 H -1.844348248029 4.359179222999 2.195224446771 H -1.901533846341 2.657227565280 2.684352538567 H -3.391663806550 3.627757609061 2.671469306592 H -2.885708131611 5.039182182952 -0.075195757177 H -4.424715725217 4.281543182723 0.375272582577 H -3.578053296437 3.758621354971 -1.101140511825 H 3.882989629693 1.615300144222 -3.447313772292 H 4.765457868632 1.364976484195 -1.927077996969 H 3.615831362644 2.710219505788 -2.084623847835 H 3.091035216018 -0.774952588791 -3.311968723052 H 2.100359955436 -1.295137604667 -1.934550112629 H 3.859400196211 -1.056339372234 -1.738728205626 O -0.434512299806 -0.545493937406 -1.037951918417 C -0.491362403846 -1.823606178473 0.500640281117 C 0.836432929645 -2.096711135557 0.264306440649 C -0.565608205558 0.892795939675 -1.078960312161 O -1.396684228309 0.676586905102 -2.084016078107 H -0.733569049071 -1.199110466349 1.352112897445 C -1.597668730049 -2.641620878951 -0.017078852217 C -1.527717400147 -3.308560365132 -1.244680286877 C -2.758720922537 -2.757302478347 0.750586324266 C -2.593114244780 -4.078326821986 -1.684837642298 H -0.648713127271 -3.205421463141 -1.869780399371 C -3.823613786817 -3.534189603462 0.311110370439 H -2.825341268289 -2.239906896541 1.701745146918 C -3.743147666106 -4.196446841571 -0.907648086405 H -2.530434260753 -4.585248217302 -2.640778404502 H -4.716292691394 -3.617997682721 0.919831416209 H -4.573884127866 -4.799481715321 -1.255327393018 H 1.068667670336 -2.786230040705 -0.541817367352 C 1.959528765600 -1.704966662809 1.089812564458 C 3.228848658801 -2.195236594725 0.752524234238 C 1.824781904946 -0.934865766624 2.254349464023 C 4.336330406930 -1.899968729837 1.531134807462 H 3.340729380899 -2.815685484400 -0.129268462683 C 2.932259752480 -0.639231810331 3.030393613436 H 0.855996517185 -0.548368358371 2.542260552654 C 4.191520550795 -1.113775964970 2.669123589434 H 5.310749958044 -2.283842687000 1.253399789720 H 2.816194016206 -0.037082866450 3.924016793306 H 5.055103051840 -0.878647882432 3.280464655423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H30O7 Framework group C1[X(C26H30O7)] Deg. of freedom 183 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523360 -0.515617 0.697405 2 8 0 3.586649 -1.444370 0.621512 3 6 0 1.291226 -1.286943 0.208605 4 8 0 1.769675 -2.582824 -0.031283 5 6 0 -0.442167 -1.743819 -1.526016 6 8 0 -1.289360 -1.214306 -2.517377 7 6 0 -1.393346 -2.126209 -0.396129 8 8 0 -2.398114 -1.133544 -0.538196 9 6 0 -0.765969 -2.181381 0.986251 10 8 0 0.293069 -1.255678 1.206559 11 6 0 2.790992 -3.219893 2.073365 12 6 0 3.889745 -3.668572 -0.169129 13 6 0 3.020387 -2.739413 0.645632 14 6 0 -2.578485 -0.974271 -1.936205 15 6 0 -3.571249 -1.996856 -2.479854 16 6 0 -2.996661 0.444175 -2.249148 17 1 0 2.751984 0.328204 0.049287 18 1 0 2.359958 -0.174757 1.724940 19 1 0 0.078661 -2.618615 -1.921660 20 1 0 -1.826069 -3.115830 -0.588703 21 1 0 -1.521079 -1.968352 1.741296 22 1 0 -0.386734 -3.194617 1.143950 23 1 0 2.300389 -4.195166 2.063002 24 1 0 2.155518 -2.518360 2.616619 25 1 0 3.747454 -3.310637 2.591761 26 1 0 3.440257 -4.661895 -0.213949 27 1 0 4.876362 -3.751282 0.289903 28 1 0 3.992955 -3.271240 -1.179529 29 1 0 -3.636408 -1.905918 -3.565789 30 1 0 -4.560008 -1.818095 -2.051927 31 1 0 -3.261444 -3.015644 -2.241004 32 1 0 -3.126379 0.552132 -3.327716 33 1 0 -2.218739 1.127901 -1.915628 34 1 0 -3.940852 0.681775 -1.757852 35 8 0 0.374592 0.638836 -1.006300 36 6 0 0.265544 1.853720 0.579964 37 6 0 -1.081920 1.982059 0.332272 38 6 0 0.670768 -0.772263 -1.099172 39 8 0 1.483462 -0.423071 -2.081599 40 1 0 0.567743 1.228153 1.411231 41 6 0 1.276534 2.812694 0.111602 42 6 0 1.145068 3.514867 -1.091052 43 6 0 2.407266 3.030354 0.902049 44 6 0 2.120043 4.418221 -1.484402 45 1 0 0.291337 3.336360 -1.733947 46 6 0 3.380912 3.940692 0.509638 47 1 0 2.521539 2.487086 1.834058 48 6 0 3.239434 4.636667 -0.684529 49 1 0 2.010946 4.951731 -2.421518 50 1 0 4.250647 4.102219 1.135666 51 1 0 3.999395 5.344020 -0.995601 52 1 0 -1.382240 2.671535 -0.451077 53 6 0 -2.162323 1.432229 1.123906 54 6 0 -3.475475 1.786791 0.784467 55 6 0 -1.953871 0.637545 2.260736 56 6 0 -4.550905 1.336356 1.533126 57 1 0 -3.647394 2.424453 -0.075105 58 6 0 -3.029224 0.186847 3.006818 59 1 0 -0.950582 0.353519 2.549800 60 6 0 -4.330287 0.527891 2.642992 61 1 0 -5.559611 1.616733 1.254039 62 1 0 -2.855396 -0.432634 3.878967 63 1 0 -5.168365 0.171639 3.230790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1534158 0.1313021 0.0986317 Standard basis: 6-311G(d,p) (5D, 7F) There are 807 symmetry adapted cartesian basis functions of A symmetry. There are 774 symmetry adapted basis functions of A symmetry. 774 basis functions, 1296 primitive gaussians, 807 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3830.1952218281 Hartrees. NAtoms= 63 NActive= 63 NUniq= 63 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3830.1297963849 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 63. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 774 RedAO= T EigKep= 1.61D-04 NBF= 774 NBsUse= 774 1.00D-06 EigRej= -1.00D+00 NBFU= 774 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 43845987. Iteration 1 A*A^-1 deviation from unit magnitude is 1.39D-14 for 3788. Iteration 1 A*A^-1 deviation from orthogonality is 6.06D-15 for 3813 133. Iteration 1 A^-1*A deviation from unit magnitude is 1.39D-14 for 3788. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 3786 13. Error on total polarization charges = 0.01517 SCF Done: E(RwB97XD) = -1535.14668122 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: 1 774 NBasis= 774 NAE= 121 NBE= 121 NFC= 0 NFV= 0 NROrb= 774 NOA= 121 NOB= 121 NVA= 653 NVB= 653 **** Warning!!: The largest alpha MO coefficient is 0.15857571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 64 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 192 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 192 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 2.37D+02 8.56D+00. AX will form 72 AO Fock derivatives at one time. 189 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 3.30D+01 1.26D+00. 189 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 1.20D+00 1.36D-01. 189 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 1.57D-02 1.14D-02. 189 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.29D-04 9.05D-04. 189 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 8.19D-07 7.28D-05. 180 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 4.97D-09 3.49D-06. 68 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 2.84D-11 3.00D-07. 3 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 1.51D-13 2.19D-08. 3 vectors produced by pass 9 Test12= 7.90D-14 1.00D-09 XBig12= 9.81D-16 2.50D-09. 1 vectors produced by pass 10 Test12= 7.90D-14 1.00D-09 XBig12= 2.50D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1392 with 192 vectors. Isotropic polarizability for W= 0.000000 473.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30710 -19.26926 -19.26906 -19.26025 -19.25844 Alpha occ. eigenvalues -- -19.25372 -19.24159 -10.39756 -10.39692 -10.39147 Alpha occ. eigenvalues -- -10.38648 -10.34461 -10.34029 -10.34026 -10.33910 Alpha occ. eigenvalues -- -10.33754 -10.33672 -10.31370 -10.31183 -10.30296 Alpha occ. eigenvalues -- -10.30220 -10.30133 -10.29918 -10.29811 -10.29761 Alpha occ. eigenvalues -- -10.29736 -10.29645 -10.29574 -10.29551 -10.27545 Alpha occ. eigenvalues -- -10.27341 -10.27132 -10.26968 -1.22813 -1.20691 Alpha occ. eigenvalues -- -1.18066 -1.16017 -1.10924 -1.10388 -1.02416 Alpha occ. eigenvalues -- -0.98412 -0.97607 -0.92577 -0.92018 -0.91326 Alpha occ. eigenvalues -- -0.87898 -0.86275 -0.85947 -0.85339 -0.83707 Alpha occ. eigenvalues -- -0.82868 -0.80667 -0.79914 -0.79331 -0.75323 Alpha occ. eigenvalues -- -0.74076 -0.72847 -0.71891 -0.71566 -0.69788 Alpha occ. eigenvalues -- -0.69025 -0.67915 -0.66606 -0.66293 -0.62874 Alpha occ. eigenvalues -- -0.62536 -0.62081 -0.61367 -0.60464 -0.59176 Alpha occ. eigenvalues -- -0.58692 -0.57530 -0.57072 -0.56592 -0.55763 Alpha occ. eigenvalues -- -0.55474 -0.54870 -0.54241 -0.54204 -0.53993 Alpha occ. eigenvalues -- -0.53500 -0.52930 -0.51917 -0.51772 -0.51557 Alpha occ. eigenvalues -- -0.51513 -0.50640 -0.50165 -0.48944 -0.48869 Alpha occ. eigenvalues -- -0.48504 -0.47888 -0.47779 -0.47483 -0.47357 Alpha occ. eigenvalues -- -0.47028 -0.46471 -0.45653 -0.45263 -0.44965 Alpha occ. eigenvalues -- -0.44765 -0.44690 -0.43895 -0.43718 -0.43593 Alpha occ. eigenvalues -- -0.43446 -0.42992 -0.42596 -0.41674 -0.41258 Alpha occ. eigenvalues -- -0.39516 -0.37698 -0.37451 -0.36889 -0.35460 Alpha occ. eigenvalues -- -0.34869 -0.34485 -0.34347 -0.34239 -0.32115 Alpha occ. eigenvalues -- -0.28885 Alpha virt. eigenvalues -- -0.07294 0.00248 0.04871 0.05085 0.06988 Alpha virt. eigenvalues -- 0.10855 0.11781 0.11969 0.12306 0.12724 Alpha virt. eigenvalues -- 0.13143 0.14356 0.15043 0.15727 0.16022 Alpha virt. eigenvalues -- 0.16328 0.16678 0.17210 0.17431 0.17720 Alpha virt. eigenvalues -- 0.17941 0.18247 0.18520 0.19185 0.19804 Alpha virt. eigenvalues -- 0.20278 0.20473 0.20736 0.21138 0.21401 Alpha virt. eigenvalues -- 0.21815 0.22111 0.22541 0.22825 0.23137 Alpha virt. eigenvalues -- 0.23728 0.23857 0.24262 0.24559 0.25264 Alpha virt. eigenvalues -- 0.25771 0.25969 0.26546 0.26703 0.27460 Alpha virt. eigenvalues -- 0.28705 0.28893 0.29489 0.30233 0.31090 Alpha virt. eigenvalues -- 0.31248 0.31528 0.32088 0.32266 0.32767 Alpha virt. eigenvalues -- 0.33508 0.33966 0.34632 0.35112 0.35262 Alpha virt. eigenvalues -- 0.36335 0.36362 0.36784 0.37014 0.37220 Alpha virt. eigenvalues -- 0.38115 0.38315 0.38620 0.38967 0.39219 Alpha virt. eigenvalues -- 0.40067 0.40460 0.40786 0.41182 0.42001 Alpha virt. eigenvalues -- 0.43032 0.43952 0.45133 0.45306 0.45637 Alpha virt. eigenvalues -- 0.46414 0.46775 0.47360 0.47544 0.48132 Alpha virt. eigenvalues -- 0.48383 0.48590 0.48940 0.49054 0.49701 Alpha virt. eigenvalues -- 0.49909 0.50274 0.50436 0.50693 0.51522 Alpha virt. eigenvalues -- 0.51656 0.51981 0.52159 0.52788 0.52971 Alpha virt. eigenvalues -- 0.53545 0.53760 0.54199 0.54957 0.55182 Alpha virt. eigenvalues -- 0.55423 0.56458 0.56761 0.57091 0.57604 Alpha virt. eigenvalues -- 0.57903 0.58306 0.59313 0.59730 0.59863 Alpha virt. eigenvalues -- 0.60045 0.60219 0.60982 0.61967 0.62069 Alpha virt. eigenvalues -- 0.62204 0.62597 0.63344 0.63715 0.64135 Alpha virt. eigenvalues -- 0.64404 0.65009 0.65432 0.65868 0.66461 Alpha virt. eigenvalues -- 0.66796 0.67146 0.67569 0.67892 0.67956 Alpha virt. eigenvalues -- 0.68375 0.68570 0.68870 0.69024 0.69328 Alpha virt. eigenvalues -- 0.69446 0.69665 0.70201 0.70489 0.70671 Alpha virt. eigenvalues -- 0.71461 0.71563 0.72195 0.72395 0.72935 Alpha virt. eigenvalues -- 0.73129 0.73660 0.73983 0.74295 0.75137 Alpha virt. eigenvalues -- 0.75237 0.76323 0.76541 0.76871 0.77821 Alpha virt. eigenvalues -- 0.78100 0.78508 0.79536 0.80103 0.80230 Alpha virt. eigenvalues -- 0.81694 0.82215 0.82288 0.82435 0.82662 Alpha virt. eigenvalues -- 0.84033 0.84380 0.84844 0.86740 0.86873 Alpha virt. eigenvalues -- 0.87629 0.87928 0.89296 0.89552 0.89816 Alpha virt. eigenvalues -- 0.90713 0.91321 0.92327 0.92755 0.93065 Alpha virt. eigenvalues -- 0.93115 0.93848 0.94037 0.94342 0.96600 Alpha virt. eigenvalues -- 0.97109 0.97595 0.97749 0.98587 0.98986 Alpha virt. eigenvalues -- 0.99515 1.00322 1.01081 1.02212 1.02638 Alpha virt. eigenvalues -- 1.03670 1.05033 1.05540 1.06556 1.06859 Alpha virt. eigenvalues -- 1.07655 1.08416 1.08982 1.09484 1.09836 Alpha virt. eigenvalues -- 1.10441 1.11315 1.12153 1.12528 1.12871 Alpha virt. eigenvalues -- 1.13844 1.14978 1.15304 1.15913 1.16391 Alpha virt. eigenvalues -- 1.16819 1.17723 1.18924 1.19405 1.19964 Alpha virt. eigenvalues -- 1.21179 1.21354 1.22003 1.23567 1.24433 Alpha virt. eigenvalues -- 1.24733 1.26530 1.27182 1.27584 1.28117 Alpha virt. eigenvalues -- 1.29543 1.29957 1.30400 1.31218 1.32266 Alpha virt. eigenvalues -- 1.33160 1.33451 1.34066 1.35545 1.36389 Alpha virt. eigenvalues -- 1.36568 1.38157 1.39463 1.40771 1.42578 Alpha virt. eigenvalues -- 1.43042 1.43779 1.45019 1.46455 1.46857 Alpha virt. eigenvalues -- 1.47017 1.48509 1.48890 1.49701 1.50462 Alpha virt. eigenvalues -- 1.50887 1.51766 1.52042 1.52570 1.53408 Alpha virt. eigenvalues -- 1.53506 1.53625 1.54343 1.54830 1.55275 Alpha virt. eigenvalues -- 1.55391 1.56146 1.56769 1.56960 1.57761 Alpha virt. eigenvalues -- 1.58451 1.58802 1.59163 1.59995 1.60636 Alpha virt. eigenvalues -- 1.61012 1.61607 1.62292 1.62490 1.63075 Alpha virt. eigenvalues -- 1.63564 1.63851 1.64186 1.64364 1.64882 Alpha virt. eigenvalues -- 1.65155 1.65667 1.66535 1.67117 1.67434 Alpha virt. eigenvalues -- 1.68111 1.68241 1.68589 1.69242 1.69669 Alpha virt. eigenvalues -- 1.69849 1.70858 1.71419 1.71814 1.72180 Alpha virt. eigenvalues -- 1.72685 1.73126 1.73261 1.73348 1.74650 Alpha virt. eigenvalues -- 1.75253 1.75858 1.76188 1.77377 1.78007 Alpha virt. eigenvalues -- 1.78796 1.79101 1.79820 1.80168 1.80781 Alpha virt. eigenvalues -- 1.81331 1.81408 1.82186 1.82694 1.83053 Alpha virt. eigenvalues -- 1.83364 1.84232 1.84319 1.84992 1.85559 Alpha virt. eigenvalues -- 1.86053 1.86282 1.86429 1.87470 1.88198 Alpha virt. eigenvalues -- 1.89116 1.89426 1.90322 1.90768 1.91439 Alpha virt. eigenvalues -- 1.92079 1.92610 1.93304 1.94447 1.95229 Alpha virt. eigenvalues -- 1.96020 1.96443 1.96474 1.97227 1.97545 Alpha virt. eigenvalues -- 1.98050 1.98629 1.98844 1.99112 1.99452 Alpha virt. eigenvalues -- 2.00000 2.00192 2.00404 2.00709 2.01049 Alpha virt. eigenvalues -- 2.01251 2.01521 2.02097 2.02527 2.03059 Alpha virt. eigenvalues -- 2.04660 2.05017 2.05498 2.06349 2.07008 Alpha virt. eigenvalues -- 2.07804 2.08982 2.09429 2.09921 2.11060 Alpha virt. eigenvalues -- 2.12176 2.13170 2.13889 2.15217 2.16474 Alpha virt. eigenvalues -- 2.16901 2.17479 2.18088 2.19059 2.20581 Alpha virt. eigenvalues -- 2.22324 2.22796 2.23203 2.24745 2.25645 Alpha virt. eigenvalues -- 2.25886 2.26370 2.27233 2.27446 2.28089 Alpha virt. eigenvalues -- 2.28619 2.31694 2.32513 2.34298 2.34856 Alpha virt. eigenvalues -- 2.35218 2.36507 2.36813 2.37681 2.38857 Alpha virt. eigenvalues -- 2.39674 2.40069 2.41087 2.41388 2.41528 Alpha virt. eigenvalues -- 2.42224 2.42885 2.43793 2.44141 2.44530 Alpha virt. eigenvalues -- 2.45270 2.46108 2.46716 2.47823 2.48693 Alpha virt. eigenvalues -- 2.49127 2.49718 2.50973 2.51608 2.52924 Alpha virt. eigenvalues -- 2.53631 2.54183 2.55465 2.55983 2.56883 Alpha virt. eigenvalues -- 2.58342 2.60209 2.61216 2.61357 2.61463 Alpha virt. eigenvalues -- 2.61801 2.62556 2.63995 2.64419 2.64745 Alpha virt. eigenvalues -- 2.64891 2.65220 2.65839 2.66582 2.67675 Alpha virt. eigenvalues -- 2.68455 2.68974 2.69095 2.69498 2.69570 Alpha virt. eigenvalues -- 2.69862 2.70587 2.71411 2.71863 2.72486 Alpha virt. eigenvalues -- 2.72710 2.73204 2.73721 2.74446 2.75264 Alpha virt. eigenvalues -- 2.75778 2.76441 2.76782 2.77168 2.78657 Alpha virt. eigenvalues -- 2.79145 2.79947 2.82312 2.83212 2.83340 Alpha virt. eigenvalues -- 2.83629 2.84952 2.85960 2.86079 2.87261 Alpha virt. eigenvalues -- 2.87799 2.88224 2.89498 2.90401 2.91238 Alpha virt. eigenvalues -- 2.91857 2.92623 2.92911 2.93450 2.94179 Alpha virt. eigenvalues -- 2.95377 2.95850 2.95965 2.97012 2.97911 Alpha virt. eigenvalues -- 2.98664 2.99072 2.99868 3.00506 3.00697 Alpha virt. eigenvalues -- 3.01150 3.01765 3.03058 3.03768 3.04724 Alpha virt. eigenvalues -- 3.06100 3.07813 3.08413 3.08934 3.09141 Alpha virt. eigenvalues -- 3.11240 3.11854 3.12886 3.14767 3.15485 Alpha virt. eigenvalues -- 3.17037 3.17359 3.19135 3.19870 3.20341 Alpha virt. eigenvalues -- 3.20637 3.21749 3.23109 3.23594 3.23820 Alpha virt. eigenvalues -- 3.24676 3.26527 3.27278 3.28718 3.28944 Alpha virt. eigenvalues -- 3.30762 3.30844 3.31214 3.31347 3.34105 Alpha virt. eigenvalues -- 3.34306 3.35819 3.38779 3.40028 3.41336 Alpha virt. eigenvalues -- 3.42041 3.42778 3.43600 3.45631 3.46380 Alpha virt. eigenvalues -- 3.46894 3.47552 3.48427 3.49831 3.51639 Alpha virt. eigenvalues -- 3.52914 3.55728 3.57303 3.57569 3.58732 Alpha virt. eigenvalues -- 3.60683 3.61715 3.63094 3.63864 3.70896 Alpha virt. eigenvalues -- 3.71999 3.76525 3.77200 3.78759 3.87393 Alpha virt. eigenvalues -- 3.87594 3.88644 3.89870 3.90182 3.92272 Alpha virt. eigenvalues -- 3.92872 3.93452 3.95226 3.95842 3.98841 Alpha virt. eigenvalues -- 4.01617 4.03875 4.05604 4.07489 4.09270 Alpha virt. eigenvalues -- 4.11104 4.11891 4.12195 4.13190 4.13923 Alpha virt. eigenvalues -- 4.19001 4.21984 4.22540 4.23178 4.23981 Alpha virt. eigenvalues -- 4.24524 4.26641 4.28085 4.29252 4.31398 Alpha virt. eigenvalues -- 4.35799 4.38175 4.38758 4.43459 4.45032 Alpha virt. eigenvalues -- 4.46693 4.62496 4.93271 4.93889 5.04065 Alpha virt. eigenvalues -- 5.07828 5.15044 5.17922 5.19110 5.21593 Alpha virt. eigenvalues -- 5.23788 5.25305 5.29308 5.34583 5.41294 Alpha virt. eigenvalues -- 5.42667 5.50408 5.51577 5.57679 5.65085 Alpha virt. eigenvalues -- 5.70230 5.81006 5.84509 5.92392 5.98047 Alpha virt. eigenvalues -- 23.62414 23.70812 23.74923 23.80099 23.81312 Alpha virt. eigenvalues -- 23.86201 23.95171 23.98435 23.99430 24.00204 Alpha virt. eigenvalues -- 24.03368 24.04953 24.05293 24.06128 24.06330 Alpha virt. eigenvalues -- 24.06694 24.07818 24.08338 24.09864 24.18856 Alpha virt. eigenvalues -- 24.19366 24.23362 24.23810 24.24580 24.32674 Alpha virt. eigenvalues -- 24.32819 49.98877 50.07109 50.07941 50.08311 Alpha virt. eigenvalues -- 50.10573 50.13237 50.14760 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.037364 2 O -0.376710 3 C 0.042661 4 O -0.373039 5 C 0.015393 6 O -0.386528 7 C -0.042576 8 O -0.363550 9 C 0.005261 10 O -0.383820 11 C -0.244785 12 C -0.269878 13 C 0.118846 14 C 0.141044 15 C -0.245100 16 C -0.269693 17 H 0.149741 18 H 0.139223 19 H 0.159526 20 H 0.150431 21 H 0.155070 22 H 0.154710 23 H 0.133656 24 H 0.127299 25 H 0.131659 26 H 0.134339 27 H 0.134780 28 H 0.125845 29 H 0.128124 30 H 0.126577 31 H 0.119798 32 H 0.129676 33 H 0.120114 34 H 0.130930 35 O -0.313659 36 C -0.210314 37 C 0.031272 38 C 0.465202 39 O -0.412333 40 H 0.164276 41 C 0.043449 42 C -0.091733 43 C -0.122115 44 C -0.128449 45 H 0.134603 46 C -0.122882 47 H 0.138393 48 C -0.112686 49 H 0.132796 50 H 0.133288 51 H 0.133720 52 H 0.161374 53 C -0.017227 54 C -0.104487 55 C -0.110372 56 C -0.121215 57 H 0.142867 58 C -0.124424 59 H 0.148661 60 C -0.101783 61 H 0.134605 62 H 0.135366 63 H 0.137417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.326328 2 O -0.376710 3 C 0.042661 4 O -0.373039 5 C 0.174920 6 O -0.386528 7 C 0.107854 8 O -0.363550 9 C 0.315041 10 O -0.383820 11 C 0.147829 12 C 0.125086 13 C 0.118846 14 C 0.141044 15 C 0.129400 16 C 0.111028 35 O -0.313659 36 C -0.046038 37 C 0.192645 38 C 0.465202 39 O -0.412333 41 C 0.043449 42 C 0.042870 43 C 0.016278 44 C 0.004347 46 C 0.010406 48 C 0.021034 53 C -0.017227 54 C 0.038380 55 C 0.038290 56 C 0.013390 58 C 0.010941 60 C 0.035634 APT charges: 1 1 C 0.495711 2 O -1.002111 3 C 0.936215 4 O -1.156312 5 C 0.503561 6 O -0.961929 7 C 0.440442 8 O -0.960231 9 C 0.582324 10 O -0.988879 11 C -0.105782 12 C -0.036824 13 C 1.286131 14 C 1.139202 15 C -0.063659 16 C -0.064275 17 H 0.027017 18 H -0.031653 19 H -0.003802 20 H -0.064763 21 H 0.022625 22 H -0.030495 23 H 0.003588 24 H 0.019343 25 H -0.001663 26 H 0.005925 27 H -0.000125 28 H 0.007339 29 H -0.000991 30 H -0.008017 31 H -0.002262 32 H 0.001725 33 H 0.011550 34 H 0.015888 35 O 0.890711 36 C -0.420646 37 C 0.701181 38 C 0.637233 39 O -1.708511 40 H 0.086226 41 C 0.087854 42 C -0.042823 43 C -0.076576 44 C -0.076693 45 H 0.073615 46 C -0.053735 47 H 0.065044 48 C -0.055907 49 H 0.041608 50 H 0.041406 51 H 0.046469 52 H 0.034084 53 C -0.362132 54 C 0.081791 55 C -0.002087 56 C -0.120233 57 H 0.070897 58 C -0.179171 59 H 0.103980 60 C -0.004091 61 H 0.038001 62 H 0.045237 63 H 0.042455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.491074 2 O -1.002111 3 C 0.936215 4 O -1.156312 5 C 0.499760 6 O -0.961929 7 C 0.375679 8 O -0.960231 9 C 0.574455 10 O -0.988879 11 C -0.084514 12 C -0.023685 13 C 1.286131 14 C 1.139202 15 C -0.074929 16 C -0.035112 35 O 0.890711 36 C -0.334419 37 C 0.735265 38 C 0.637233 39 O -1.708511 41 C 0.087854 42 C 0.030792 43 C -0.011533 44 C -0.035085 46 C -0.012329 48 C -0.009439 53 C -0.362132 54 C 0.152689 55 C 0.101893 56 C -0.082232 58 C -0.133935 60 C 0.038365 Electronic spatial extent (au): = 12507.1745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1469 Y= 0.3467 Z= 6.2820 Tot= 8.1286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.5335 YY= -169.3483 ZZ= -193.9547 XY= 2.4220 XZ= 7.7059 YZ= -10.3128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7453 YY= 9.9306 ZZ= -14.6759 XY= 2.4220 XZ= 7.7059 YZ= -10.3128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.7802 YYY= -64.7583 ZZZ= 34.2849 XYY= 54.0601 XXY= 22.1230 XXZ= 26.8599 XZZ= -24.2230 YZZ= -10.7412 YYZ= -34.0183 XYZ= 1.9645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7157.0165 YYYY= -6014.5066 ZZZZ= -2856.8463 XXXY= -21.4688 XXXZ= -21.9770 YYYX= 81.8096 YYYZ= -215.7307 ZZZX= 16.3613 ZZZY= -100.8664 XXYY= -2012.3318 XXZZ= -1622.0693 YYZZ= -1474.1052 XXYZ= -34.6971 YYXZ= 29.2314 ZZXY= 52.9930 N-N= 3.830129796385D+03 E-N=-1.124799130316D+04 KE= 1.529566953895D+03 Exact polarizability: 558.208 -11.461 427.643 -78.208 -0.253 433.624 Approx polarizability: 429.680 -19.210 343.559 -58.714 5.761 382.509 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 --- -527.9394 -4.2341 -0.0002 0.0007 0.0008 4.4889 Low frequencies --- 7.5737 21.5551 47.3069 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 299.6174927 218.4399960 198.0296134 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 -- -527.9392 21.5433 47.2886 Red. masses -- 13.1018 5.2266 4.4040 Frc consts -- 2.1515 0.0014 0.0058 IR Inten -- 2800.7222 0.3238 0.9416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.04 -0.06 -0.01 -0.04 0.06 2 8 0.01 0.00 0.01 0.04 0.06 -0.09 0.01 -0.02 0.07 3 6 0.00 0.04 -0.02 0.02 0.02 -0.03 0.02 -0.05 0.01 4 8 0.00 0.01 0.01 0.04 0.02 -0.03 0.05 -0.03 -0.01 5 6 0.02 0.07 0.02 -0.01 -0.03 0.02 0.03 -0.01 -0.02 6 8 -0.02 0.00 0.00 -0.05 -0.05 0.04 0.03 0.03 -0.01 7 6 0.02 0.02 0.00 0.02 -0.04 0.05 0.02 -0.05 -0.04 8 8 -0.01 0.00 0.00 0.00 -0.06 0.07 0.03 -0.03 0.00 9 6 0.01 0.01 -0.01 0.06 -0.02 0.03 0.02 -0.11 -0.04 10 8 0.00 0.00 0.01 0.05 0.00 0.00 0.00 -0.10 0.00 11 6 0.00 0.00 0.00 0.12 0.05 -0.06 0.02 -0.09 -0.01 12 6 0.00 0.00 0.00 0.06 0.06 -0.10 0.07 0.02 -0.01 13 6 -0.01 0.00 0.00 0.06 0.05 -0.07 0.04 -0.03 0.01 14 6 0.00 0.00 0.00 -0.04 -0.07 0.07 0.04 0.03 0.00 15 6 0.00 0.00 0.00 -0.03 -0.10 0.10 0.02 0.08 -0.04 16 6 -0.01 0.00 0.00 -0.08 -0.08 0.07 0.06 0.05 0.07 17 1 0.01 -0.02 -0.03 -0.01 0.04 -0.07 -0.01 -0.02 0.08 18 1 0.03 0.01 0.01 0.04 0.04 -0.06 -0.04 -0.06 0.06 19 1 0.03 0.08 0.02 -0.01 -0.02 0.01 0.03 0.00 -0.05 20 1 0.02 0.02 -0.02 0.04 -0.05 0.06 0.01 -0.04 -0.08 21 1 0.00 -0.02 0.00 0.07 -0.03 0.05 0.01 -0.16 -0.03 22 1 0.00 0.01 -0.02 0.08 -0.01 0.03 0.04 -0.11 -0.09 23 1 0.00 0.00 0.00 0.14 0.04 -0.04 0.04 -0.10 -0.06 24 1 0.00 0.00 0.00 0.12 0.04 -0.05 -0.01 -0.12 0.00 25 1 0.00 0.00 0.00 0.14 0.07 -0.09 0.01 -0.09 0.00 26 1 0.00 0.00 0.00 0.07 0.06 -0.08 0.10 0.01 -0.05 27 1 0.00 0.00 0.00 0.07 0.08 -0.13 0.07 0.03 0.01 28 1 -0.01 0.00 0.00 0.02 0.06 -0.10 0.09 0.06 0.01 29 1 0.00 0.00 0.00 -0.06 -0.11 0.11 0.03 0.11 -0.04 30 1 -0.01 0.00 0.00 -0.03 -0.11 0.13 0.02 0.09 -0.04 31 1 0.00 0.00 0.00 -0.01 -0.09 0.10 -0.01 0.06 -0.07 32 1 -0.02 0.00 0.00 -0.11 -0.09 0.08 0.00 0.09 0.08 33 1 0.01 -0.01 -0.03 -0.08 -0.07 0.04 0.10 0.02 0.05 34 1 0.00 0.01 0.00 -0.06 -0.09 0.10 0.10 0.06 0.13 35 8 -0.34 0.38 0.49 -0.04 0.00 -0.01 0.03 -0.03 0.02 36 6 0.14 -0.34 -0.31 -0.02 -0.02 0.01 -0.01 -0.03 -0.01 37 6 -0.06 -0.12 -0.07 -0.01 0.02 -0.03 -0.01 -0.01 0.01 38 6 0.14 0.13 -0.12 -0.02 0.00 -0.01 0.03 -0.03 0.01 39 8 0.11 -0.27 -0.06 -0.05 0.01 -0.03 0.05 -0.03 0.03 40 1 0.07 -0.19 -0.17 -0.06 -0.03 0.01 0.00 -0.02 -0.01 41 6 0.01 -0.01 -0.01 0.01 -0.04 0.04 -0.03 -0.02 -0.02 42 6 -0.01 0.01 0.00 0.09 -0.06 0.02 -0.06 -0.04 -0.04 43 6 -0.01 0.00 0.01 -0.03 -0.04 0.10 -0.04 0.04 -0.03 44 6 -0.01 0.01 0.00 0.12 -0.07 0.06 -0.09 -0.01 -0.05 45 1 0.01 -0.01 -0.02 0.12 -0.06 -0.02 -0.05 -0.09 -0.04 46 6 -0.01 0.00 0.01 0.00 -0.05 0.14 -0.07 0.07 -0.05 47 1 0.00 -0.03 -0.01 -0.08 -0.02 0.11 -0.02 0.06 -0.02 48 6 -0.01 -0.01 0.01 0.07 -0.07 0.12 -0.10 0.05 -0.06 49 1 0.00 0.01 0.01 0.17 -0.09 0.05 -0.11 -0.03 -0.06 50 1 -0.01 0.00 0.01 -0.03 -0.05 0.18 -0.08 0.11 -0.05 51 1 0.00 -0.01 0.00 0.10 -0.08 0.15 -0.13 0.07 -0.07 52 1 -0.01 -0.11 -0.08 0.03 0.03 -0.03 0.00 0.01 0.03 53 6 0.02 0.00 -0.02 -0.04 0.05 -0.05 -0.02 0.02 0.01 54 6 0.00 0.01 -0.02 -0.02 0.12 -0.05 -0.01 0.17 0.09 55 6 0.02 -0.01 0.00 -0.09 0.01 -0.07 -0.05 -0.09 -0.06 56 6 0.01 0.01 -0.01 -0.05 0.15 -0.07 -0.02 0.23 0.11 57 1 -0.01 0.00 -0.02 0.01 0.15 -0.04 0.02 0.24 0.14 58 6 0.02 0.01 0.00 -0.11 0.04 -0.09 -0.07 -0.04 -0.05 59 1 0.02 -0.03 -0.02 -0.10 -0.05 -0.07 -0.07 -0.22 -0.14 60 6 0.02 0.01 -0.01 -0.10 0.11 -0.09 -0.05 0.13 0.04 61 1 0.01 0.01 -0.01 -0.04 0.21 -0.07 0.00 0.36 0.18 62 1 0.01 0.00 0.00 -0.15 0.01 -0.10 -0.09 -0.13 -0.11 63 1 0.03 0.00 -0.02 -0.12 0.14 -0.10 -0.06 0.18 0.06 4 5 6 A A A Frequencies -- 48.4548 54.6920 56.5289 Red. masses -- 5.1773 3.8990 4.0784 Frc consts -- 0.0072 0.0069 0.0077 IR Inten -- 0.5617 1.2730 0.8686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.06 0.01 0.01 0.01 0.02 -0.04 0.04 2 8 -0.02 0.10 0.05 -0.01 -0.02 0.08 0.02 -0.03 -0.05 3 6 -0.02 0.04 0.03 0.01 0.02 -0.02 0.01 -0.02 0.06 4 8 0.03 0.06 0.00 0.01 0.03 -0.05 -0.02 -0.03 0.05 5 6 0.01 0.04 -0.01 0.01 0.04 -0.02 0.02 -0.01 0.06 6 8 0.01 0.06 0.00 -0.02 0.07 0.01 0.03 -0.03 0.03 7 6 0.00 0.01 -0.03 0.04 -0.05 -0.03 0.00 0.03 0.05 8 8 -0.01 0.01 -0.01 -0.02 -0.11 0.02 0.02 0.05 0.02 9 6 -0.01 -0.03 -0.03 0.04 -0.04 -0.03 -0.01 0.03 0.06 10 8 -0.03 -0.01 0.02 0.00 0.00 -0.02 0.01 0.00 0.06 11 6 0.03 0.03 -0.01 -0.13 -0.02 0.01 0.13 -0.07 -0.04 12 6 0.07 0.14 -0.01 -0.01 -0.02 0.08 -0.02 0.00 -0.14 13 6 0.03 0.08 0.01 -0.04 -0.01 0.03 0.03 -0.03 -0.05 14 6 0.01 0.05 -0.01 -0.04 -0.07 0.02 0.04 0.02 0.02 15 6 0.02 0.06 -0.05 0.05 -0.13 -0.02 0.01 0.03 0.04 16 6 0.01 0.05 0.03 -0.16 -0.09 0.09 0.08 0.02 -0.03 17 1 -0.07 0.08 0.09 0.05 -0.02 -0.01 -0.01 0.00 0.07 18 1 -0.07 0.03 0.07 -0.02 0.04 -0.01 0.06 -0.09 0.06 19 1 0.02 0.06 -0.02 0.03 0.07 -0.07 0.01 -0.03 0.08 20 1 0.01 0.01 -0.06 0.10 -0.07 -0.05 -0.03 0.04 0.07 21 1 -0.02 -0.07 -0.02 0.03 -0.07 -0.03 -0.01 0.06 0.05 22 1 0.00 -0.02 -0.06 0.07 -0.03 -0.03 -0.04 0.02 0.07 23 1 0.07 0.01 -0.04 -0.16 0.00 -0.03 0.15 -0.08 -0.03 24 1 0.00 -0.01 0.01 -0.14 -0.01 -0.01 0.15 -0.09 0.01 25 1 0.03 0.05 0.00 -0.16 -0.06 0.06 0.17 -0.06 -0.11 26 1 0.11 0.12 -0.05 -0.02 -0.01 0.04 -0.02 0.00 -0.14 27 1 0.07 0.16 -0.01 -0.04 -0.04 0.14 0.01 -0.01 -0.21 28 1 0.06 0.17 0.00 0.07 -0.01 0.09 -0.10 0.03 -0.13 29 1 0.03 0.09 -0.05 0.04 -0.09 -0.02 0.02 0.01 0.03 30 1 0.01 0.05 -0.06 0.03 -0.24 -0.01 0.01 0.07 0.03 31 1 0.01 0.05 -0.07 0.14 -0.11 -0.07 -0.02 0.03 0.07 32 1 0.02 0.08 0.03 -0.21 -0.05 0.10 0.12 -0.01 -0.04 33 1 0.00 0.05 0.05 -0.19 -0.05 0.09 0.09 0.01 -0.03 34 1 0.00 0.04 0.02 -0.15 -0.18 0.14 0.07 0.06 -0.07 35 8 -0.05 0.04 0.06 0.00 0.04 0.01 0.02 -0.01 0.04 36 6 -0.03 0.03 0.06 0.02 0.05 0.01 -0.01 0.01 0.02 37 6 -0.04 0.02 0.06 0.02 0.02 -0.01 -0.01 0.01 0.02 38 6 -0.01 0.05 0.03 0.00 0.04 -0.01 0.01 -0.01 0.05 39 8 -0.01 0.08 0.05 0.00 0.06 -0.01 0.03 -0.03 0.06 40 1 -0.04 0.03 0.07 0.02 0.05 0.01 0.00 0.01 0.02 41 6 -0.01 -0.02 0.02 0.02 0.04 0.01 -0.02 0.01 0.01 42 6 0.01 -0.08 -0.02 -0.04 0.14 0.07 -0.11 0.12 0.08 43 6 0.02 -0.04 -0.02 0.09 -0.06 -0.07 0.07 -0.09 -0.09 44 6 0.07 -0.20 -0.11 -0.03 0.12 0.05 -0.12 0.11 0.05 45 1 -0.02 -0.06 0.01 -0.10 0.23 0.12 -0.18 0.21 0.15 46 6 0.09 -0.16 -0.11 0.11 -0.08 -0.09 0.07 -0.11 -0.12 47 1 0.00 0.01 0.02 0.14 -0.12 -0.11 0.13 -0.17 -0.14 48 6 0.12 -0.24 -0.16 0.04 0.01 -0.03 -0.02 0.00 -0.04 49 1 0.09 -0.25 -0.15 -0.09 0.19 0.10 -0.19 0.20 0.11 50 1 0.12 -0.18 -0.15 0.17 -0.17 -0.14 0.14 -0.20 -0.19 51 1 0.17 -0.33 -0.24 0.05 -0.01 -0.04 -0.03 -0.01 -0.06 52 1 -0.04 0.03 0.06 0.01 0.01 -0.01 0.00 0.00 0.01 53 6 -0.04 -0.01 0.04 0.02 0.01 -0.02 -0.03 0.01 -0.01 54 6 -0.04 -0.01 0.05 0.02 0.05 0.01 -0.02 0.00 -0.06 55 6 -0.04 -0.05 0.01 0.01 -0.04 -0.05 -0.06 0.03 0.01 56 6 -0.04 -0.06 0.01 0.02 0.05 0.00 -0.04 -0.01 -0.10 57 1 -0.04 0.02 0.07 0.03 0.08 0.03 0.01 -0.01 -0.07 58 6 -0.04 -0.10 -0.02 0.00 -0.04 -0.06 -0.09 0.03 -0.03 59 1 -0.04 -0.05 0.01 0.00 -0.08 -0.07 -0.07 0.05 0.05 60 6 -0.04 -0.10 -0.02 0.01 0.01 -0.03 -0.08 0.00 -0.09 61 1 -0.04 -0.06 0.02 0.02 0.09 0.02 -0.04 -0.02 -0.15 62 1 -0.04 -0.14 -0.04 -0.01 -0.08 -0.08 -0.12 0.04 -0.01 63 1 -0.04 -0.14 -0.04 0.00 0.01 -0.03 -0.10 0.00 -0.12 7 8 9 A A A Frequencies -- 63.0733 67.7478 77.3021 Red. masses -- 4.1392 4.4386 5.0097 Frc consts -- 0.0097 0.0120 0.0176 IR Inten -- 3.4909 0.9414 2.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.11 0.05 -0.01 -0.05 0.13 -0.03 -0.05 2 8 0.04 0.03 -0.04 0.03 -0.05 0.01 0.06 -0.11 -0.02 3 6 0.04 0.01 -0.07 0.03 0.00 -0.02 0.07 0.04 -0.03 4 8 0.05 0.01 -0.03 0.02 0.00 -0.04 0.00 0.02 -0.06 5 6 0.01 -0.04 -0.03 -0.02 0.01 0.02 0.07 0.06 -0.01 6 8 0.00 -0.07 -0.04 -0.05 0.01 0.05 0.07 0.06 0.00 7 6 0.02 0.01 -0.01 0.01 0.03 0.05 0.09 0.05 0.01 8 8 0.05 0.05 -0.01 0.03 0.06 0.09 0.06 0.01 0.00 9 6 0.05 0.02 -0.02 0.06 0.00 0.02 0.08 0.09 0.01 10 8 0.05 0.03 -0.05 0.06 0.00 0.00 0.09 0.08 -0.01 11 6 -0.05 0.16 0.08 -0.08 0.00 0.02 -0.09 -0.06 -0.04 12 6 0.04 -0.05 0.17 -0.02 -0.08 0.07 -0.09 -0.15 -0.02 13 6 0.02 0.04 0.05 -0.02 -0.03 0.02 -0.03 -0.08 -0.03 14 6 0.03 0.03 -0.01 -0.01 0.06 0.09 0.05 -0.01 -0.01 15 6 -0.05 0.08 0.04 -0.08 0.10 0.14 0.11 -0.07 -0.01 16 6 0.11 0.05 -0.03 0.03 0.07 0.09 -0.03 -0.03 -0.01 17 1 0.04 -0.01 -0.16 0.08 -0.05 -0.09 0.18 -0.07 -0.08 18 1 0.03 0.10 -0.13 0.06 0.04 -0.07 0.15 0.01 -0.07 19 1 0.00 -0.05 -0.01 -0.03 0.01 0.01 0.07 0.06 -0.02 20 1 -0.02 0.02 0.02 -0.02 0.04 0.06 0.11 0.03 0.02 21 1 0.06 0.02 -0.01 0.08 -0.03 0.06 0.07 0.14 0.00 22 1 0.06 0.02 -0.03 0.07 0.00 -0.02 0.06 0.09 0.06 23 1 -0.07 0.17 0.14 -0.13 0.03 0.02 -0.17 -0.02 -0.05 24 1 -0.04 0.21 0.00 -0.06 0.04 -0.01 -0.04 -0.01 -0.04 25 1 -0.06 0.17 0.11 -0.10 -0.03 0.05 -0.11 -0.15 -0.03 26 1 0.03 -0.04 0.23 -0.05 -0.07 0.08 -0.17 -0.11 -0.03 27 1 0.02 -0.02 0.22 -0.04 -0.11 0.11 -0.11 -0.23 0.00 28 1 0.09 -0.14 0.13 0.03 -0.12 0.07 -0.03 -0.16 -0.02 29 1 -0.07 0.05 0.04 -0.13 0.09 0.15 0.11 -0.07 -0.01 30 1 -0.03 0.17 0.06 -0.05 0.14 0.19 0.10 -0.14 0.00 31 1 -0.12 0.07 0.07 -0.11 0.09 0.14 0.18 -0.05 -0.01 32 1 0.09 0.03 -0.03 0.03 0.06 0.09 -0.03 -0.04 -0.01 33 1 0.16 0.01 -0.07 0.05 0.05 0.08 -0.07 0.01 0.00 34 1 0.14 0.12 -0.02 0.03 0.10 0.08 -0.04 -0.09 -0.01 35 8 -0.02 -0.02 -0.05 0.01 0.01 0.01 0.01 0.04 0.03 36 6 -0.05 -0.06 -0.03 0.03 0.00 0.01 -0.05 -0.01 0.06 37 6 -0.05 -0.03 0.00 0.03 0.05 0.05 -0.05 -0.01 0.06 38 6 0.01 -0.02 -0.07 0.00 0.01 -0.01 0.06 0.07 -0.01 39 8 -0.02 -0.01 -0.08 -0.03 0.01 -0.03 0.04 0.12 -0.01 40 1 -0.05 -0.08 -0.05 0.04 -0.01 -0.01 -0.03 -0.02 0.05 41 6 -0.04 -0.05 0.00 0.02 0.01 -0.01 -0.05 -0.01 0.04 42 6 -0.07 0.04 0.05 0.01 -0.03 -0.03 -0.04 -0.08 -0.01 43 6 0.00 -0.14 -0.03 0.01 0.06 0.00 -0.06 0.04 0.04 44 6 -0.05 0.03 0.08 -0.01 -0.01 -0.05 -0.03 -0.12 -0.06 45 1 -0.10 0.12 0.08 0.03 -0.08 -0.03 -0.04 -0.13 0.00 46 6 0.02 -0.16 -0.01 -0.02 0.09 -0.02 -0.06 0.01 -0.02 47 1 0.01 -0.20 -0.07 0.02 0.09 0.01 -0.07 0.09 0.07 48 6 -0.01 -0.07 0.04 -0.03 0.05 -0.04 -0.04 -0.08 -0.07 49 1 -0.07 0.10 0.12 -0.02 -0.04 -0.06 -0.02 -0.19 -0.10 50 1 0.05 -0.23 -0.03 -0.03 0.13 -0.02 -0.06 0.04 -0.02 51 1 0.01 -0.08 0.06 -0.05 0.07 -0.05 -0.03 -0.11 -0.11 52 1 -0.05 -0.01 0.02 0.04 0.09 0.07 -0.04 -0.01 0.05 53 6 -0.04 -0.01 0.01 0.01 0.02 0.00 -0.06 0.00 0.05 54 6 -0.04 0.01 0.05 0.02 0.03 -0.02 -0.05 -0.02 0.00 55 6 -0.03 -0.03 0.00 -0.02 -0.07 -0.06 -0.08 0.05 0.09 56 6 -0.03 0.04 0.08 0.00 -0.07 -0.11 -0.07 0.01 0.00 57 1 -0.05 0.02 0.05 0.05 0.11 0.04 -0.04 -0.06 -0.03 58 6 -0.02 0.00 0.03 -0.04 -0.17 -0.15 -0.09 0.08 0.09 59 1 -0.03 -0.04 -0.02 -0.02 -0.07 -0.04 -0.08 0.08 0.13 60 6 -0.02 0.03 0.07 -0.03 -0.18 -0.19 -0.09 0.06 0.04 61 1 -0.04 0.06 0.11 0.00 -0.06 -0.13 -0.06 -0.01 -0.04 62 1 -0.01 -0.01 0.02 -0.07 -0.25 -0.20 -0.11 0.13 0.12 63 1 -0.02 0.05 0.09 -0.05 -0.26 -0.27 -0.10 0.09 0.04 10 11 12 A A A Frequencies -- 94.1749 105.3095 112.6226 Red. masses -- 3.9329 4.9013 4.9795 Frc consts -- 0.0206 0.0320 0.0372 IR Inten -- 0.8571 8.1468 8.6177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 0.03 -0.02 0.03 0.00 -0.01 -0.01 2 8 -0.01 -0.01 0.20 0.02 -0.03 -0.05 0.03 0.02 0.07 3 6 0.02 0.03 -0.02 0.01 0.00 0.04 0.03 -0.06 -0.03 4 8 0.04 0.05 -0.08 -0.04 -0.02 0.07 0.09 -0.04 -0.02 5 6 0.01 -0.02 0.02 0.01 0.05 0.01 -0.06 0.06 -0.03 6 8 -0.01 -0.09 0.00 0.03 0.13 0.04 -0.05 0.22 0.03 7 6 0.02 0.00 0.03 0.01 0.04 0.02 -0.05 0.06 -0.02 8 8 0.05 0.03 0.03 0.01 0.03 0.03 -0.03 0.09 0.04 9 6 0.04 -0.01 0.02 0.00 0.04 0.02 -0.01 -0.02 -0.04 10 8 0.04 -0.01 0.00 0.00 0.04 0.03 0.03 -0.07 -0.03 11 6 -0.13 -0.21 -0.09 0.07 0.01 0.03 0.03 -0.02 0.01 12 6 0.07 0.10 -0.06 -0.07 -0.06 -0.03 0.16 0.05 0.07 13 6 -0.01 -0.02 0.00 0.00 -0.02 0.01 0.07 0.00 0.03 14 6 0.02 -0.01 0.03 0.01 0.04 0.03 -0.06 0.09 0.04 15 6 -0.05 0.02 0.11 0.08 -0.01 0.00 0.00 0.02 0.04 16 6 0.08 0.00 -0.02 -0.08 0.02 0.05 -0.19 0.06 0.04 17 1 0.08 -0.03 0.00 0.02 0.00 0.06 0.00 -0.02 -0.02 18 1 -0.08 0.09 0.00 0.06 -0.06 0.05 -0.05 0.01 -0.02 19 1 0.03 -0.02 0.04 -0.03 0.03 -0.02 -0.15 0.03 -0.11 20 1 0.00 0.01 0.04 0.02 0.04 0.02 -0.09 0.08 -0.03 21 1 0.05 -0.01 0.03 -0.01 0.03 0.01 0.02 -0.02 -0.01 22 1 0.04 -0.01 0.01 0.01 0.04 0.02 -0.04 -0.04 -0.10 23 1 -0.14 -0.20 -0.26 0.07 0.01 0.08 0.08 -0.05 -0.02 24 1 -0.17 -0.27 -0.05 0.11 0.03 0.05 -0.02 -0.06 0.00 25 1 -0.17 -0.29 -0.02 0.10 0.02 -0.02 0.02 0.01 0.05 26 1 0.09 0.10 -0.22 -0.10 -0.05 0.02 0.24 0.02 0.05 27 1 0.03 0.06 0.01 -0.05 -0.08 -0.09 0.15 0.12 0.11 28 1 0.14 0.24 0.00 -0.12 -0.08 -0.04 0.19 0.06 0.07 29 1 -0.08 -0.03 0.10 0.08 0.01 0.00 -0.06 0.08 0.05 30 1 -0.03 0.09 0.13 0.06 -0.09 0.00 0.01 -0.09 0.11 31 1 -0.10 0.01 0.14 0.14 0.00 -0.03 0.11 0.04 -0.04 32 1 0.08 -0.04 -0.02 -0.14 0.02 0.06 -0.16 0.04 0.04 33 1 0.10 -0.02 -0.05 -0.10 0.06 0.02 -0.27 0.13 0.06 34 1 0.08 0.06 -0.03 -0.07 -0.04 0.10 -0.23 -0.04 0.00 35 8 -0.02 0.01 -0.05 0.09 0.00 -0.07 0.10 -0.05 -0.04 36 6 -0.05 0.02 -0.07 -0.10 0.00 -0.16 0.01 -0.08 -0.02 37 6 -0.05 0.04 -0.05 -0.11 0.08 -0.08 0.01 -0.06 -0.01 38 6 0.00 0.02 -0.01 0.05 0.00 0.02 0.03 -0.05 -0.03 39 8 -0.01 0.01 -0.02 0.11 -0.08 0.04 0.05 -0.09 -0.03 40 1 -0.06 0.01 -0.08 -0.11 -0.02 -0.17 0.01 -0.09 -0.02 41 6 -0.03 0.01 -0.04 -0.08 0.01 -0.09 0.00 -0.06 -0.01 42 6 0.01 0.04 -0.03 0.01 0.05 -0.08 -0.02 -0.05 0.00 43 6 -0.05 -0.02 -0.01 -0.11 -0.05 -0.03 0.00 -0.06 -0.01 44 6 0.04 0.02 0.01 0.07 0.02 0.00 -0.05 -0.02 0.01 45 1 0.02 0.07 -0.05 0.03 0.11 -0.12 -0.02 -0.06 0.00 46 6 -0.02 -0.04 0.03 -0.05 -0.09 0.05 -0.02 -0.03 -0.01 47 1 -0.08 -0.04 -0.02 -0.18 -0.08 -0.04 0.02 -0.07 -0.02 48 6 0.03 -0.02 0.03 0.04 -0.05 0.06 -0.05 0.00 0.01 49 1 0.08 0.04 0.01 0.14 0.05 0.01 -0.07 0.00 0.03 50 1 -0.03 -0.08 0.05 -0.08 -0.14 0.10 -0.02 -0.02 -0.01 51 1 0.06 -0.04 0.06 0.09 -0.08 0.11 -0.07 0.02 0.02 52 1 -0.06 0.05 -0.05 -0.12 0.12 -0.05 0.03 -0.06 -0.01 53 6 -0.03 0.03 -0.03 -0.07 0.06 -0.05 0.00 -0.03 -0.01 54 6 -0.05 -0.02 -0.02 -0.10 0.05 0.06 0.01 -0.08 -0.08 55 6 0.01 0.07 -0.02 0.02 0.00 -0.11 -0.02 0.06 0.06 56 6 -0.02 -0.05 0.01 -0.04 -0.03 0.10 -0.01 -0.06 -0.10 57 1 -0.09 -0.05 -0.03 -0.18 0.09 0.11 0.03 -0.15 -0.13 58 6 0.05 0.05 0.02 0.08 -0.09 -0.07 -0.04 0.11 0.06 59 1 0.03 0.11 -0.02 0.04 0.01 -0.19 -0.02 0.11 0.12 60 6 0.03 -0.01 0.03 0.05 -0.10 0.03 -0.03 0.05 -0.02 61 1 -0.04 -0.10 0.02 -0.07 -0.04 0.19 -0.01 -0.11 -0.17 62 1 0.09 0.09 0.04 0.16 -0.14 -0.13 -0.06 0.20 0.13 63 1 0.05 -0.02 0.06 0.10 -0.17 0.06 -0.05 0.08 -0.02 13 14 15 A A A Frequencies -- 137.5367 150.8382 165.1572 Red. masses -- 4.1548 4.7709 5.0751 Frc consts -- 0.0463 0.0640 0.0816 IR Inten -- 2.6221 4.4292 2.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.05 -0.02 -0.02 0.06 0.04 2 8 -0.01 0.01 0.05 -0.02 0.03 0.09 -0.04 0.04 0.02 3 6 0.00 0.03 0.00 0.00 0.06 -0.01 -0.03 0.10 0.02 4 8 -0.01 0.02 0.03 -0.03 0.05 0.05 -0.08 0.08 0.05 5 6 -0.02 0.02 0.02 0.00 -0.01 0.01 0.05 0.02 -0.02 6 8 0.00 0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.02 0.03 7 6 -0.04 0.12 0.04 -0.01 0.03 0.02 0.08 -0.07 -0.01 8 8 0.01 0.17 -0.01 -0.03 -0.01 -0.03 0.03 -0.11 0.06 9 6 -0.02 0.10 0.02 -0.02 0.13 0.04 0.05 -0.02 0.00 10 8 0.01 0.06 0.01 -0.01 0.13 -0.02 -0.06 0.11 -0.02 11 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.04 0.03 0.00 12 6 -0.01 0.04 -0.03 -0.02 0.09 -0.05 -0.16 0.05 -0.08 13 6 -0.01 0.01 0.01 -0.02 0.03 0.02 -0.07 0.05 0.00 14 6 -0.01 0.02 -0.03 0.00 -0.03 -0.04 0.01 0.02 0.08 15 6 0.01 -0.08 0.11 0.06 -0.06 -0.08 -0.04 0.10 0.03 16 6 -0.07 -0.04 -0.19 -0.02 -0.03 -0.01 0.06 0.05 0.18 17 1 0.03 0.00 -0.03 0.05 0.01 -0.06 0.01 0.08 0.07 18 1 -0.01 0.06 -0.02 -0.02 0.12 -0.04 -0.01 0.04 0.05 19 1 -0.05 -0.02 0.07 -0.01 -0.03 0.04 0.06 0.06 -0.07 20 1 -0.10 0.14 0.08 0.02 0.01 0.07 0.13 -0.09 -0.04 21 1 0.01 0.09 0.05 -0.03 0.19 0.01 0.01 -0.09 -0.02 22 1 -0.04 0.08 -0.01 -0.03 0.13 0.12 0.16 0.03 0.02 23 1 -0.01 -0.04 -0.04 -0.01 -0.05 -0.06 -0.07 0.05 0.00 24 1 0.00 -0.06 0.02 -0.02 -0.08 0.02 -0.01 0.04 0.02 25 1 -0.01 -0.06 -0.01 -0.02 -0.07 0.00 -0.03 0.00 -0.03 26 1 -0.01 0.04 -0.07 -0.01 0.09 -0.11 -0.24 0.09 -0.13 27 1 -0.01 0.03 -0.04 -0.01 0.07 -0.07 -0.14 -0.06 -0.13 28 1 -0.03 0.08 -0.01 -0.05 0.17 -0.02 -0.18 0.11 -0.06 29 1 -0.02 -0.20 0.10 0.12 -0.08 -0.08 -0.10 0.20 0.04 30 1 0.02 -0.08 0.12 0.02 -0.09 -0.14 -0.01 0.11 0.10 31 1 0.05 -0.05 0.20 0.08 -0.05 -0.05 -0.06 0.07 -0.07 32 1 -0.14 -0.18 -0.19 -0.06 0.00 0.00 0.10 0.13 0.18 33 1 -0.08 0.03 -0.31 -0.01 -0.03 -0.01 0.06 0.01 0.25 34 1 -0.05 0.00 -0.16 0.00 -0.05 0.04 0.04 0.03 0.15 35 8 0.03 0.00 -0.02 0.01 -0.03 -0.10 0.08 0.02 -0.12 36 6 0.02 0.00 0.05 0.05 -0.14 -0.04 0.03 -0.06 -0.01 37 6 0.03 -0.14 -0.05 0.04 0.06 0.12 0.03 -0.14 -0.06 38 6 0.00 0.01 0.00 0.01 0.00 -0.03 0.04 0.04 -0.02 39 8 0.00 -0.02 -0.01 0.00 -0.06 -0.07 0.10 -0.04 -0.01 40 1 0.02 0.04 0.09 0.04 -0.20 -0.09 0.02 -0.07 -0.02 41 6 0.00 0.01 0.04 0.06 -0.15 -0.04 0.00 -0.04 0.00 42 6 -0.01 0.00 0.04 0.02 -0.13 -0.02 -0.01 -0.04 0.01 43 6 0.01 0.02 0.03 0.06 -0.13 -0.05 0.00 -0.03 0.00 44 6 -0.01 -0.02 0.00 -0.06 -0.02 0.03 -0.03 -0.03 0.01 45 1 -0.02 -0.01 0.05 0.03 -0.18 -0.03 -0.01 -0.05 0.01 46 6 0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 47 1 0.02 0.04 0.04 0.10 -0.16 -0.07 0.01 -0.04 0.00 48 6 0.00 -0.02 -0.02 -0.09 0.05 0.05 -0.03 -0.02 0.00 49 1 -0.02 -0.04 0.00 -0.11 0.02 0.05 -0.04 -0.02 0.01 50 1 0.02 0.01 -0.02 -0.03 0.01 0.00 -0.01 -0.01 -0.01 51 1 0.01 -0.04 -0.05 -0.17 0.15 0.10 -0.04 -0.01 0.00 52 1 0.02 -0.20 -0.10 0.05 0.14 0.19 0.03 -0.13 -0.05 53 6 0.02 -0.14 -0.05 0.04 0.10 0.12 0.03 -0.15 -0.07 54 6 0.04 -0.03 0.01 0.05 0.12 0.10 0.04 -0.12 -0.09 55 6 0.00 -0.19 -0.08 0.00 0.04 0.09 0.00 -0.10 -0.03 56 6 0.04 0.09 0.07 0.02 0.03 0.01 0.02 -0.01 -0.05 57 1 0.06 0.00 0.02 0.08 0.17 0.14 0.07 -0.15 -0.11 58 6 -0.01 -0.12 -0.05 -0.03 -0.06 -0.01 -0.02 0.03 0.03 59 1 -0.01 -0.29 -0.14 0.00 0.07 0.14 -0.02 -0.12 -0.01 60 6 0.01 0.04 0.04 -0.02 -0.08 -0.07 -0.01 0.08 0.02 61 1 0.05 0.20 0.13 0.03 0.03 -0.02 0.04 0.02 -0.06 62 1 -0.02 -0.17 -0.09 -0.06 -0.12 -0.05 -0.05 0.09 0.08 63 1 0.00 0.12 0.08 -0.04 -0.18 -0.16 -0.02 0.18 0.07 16 17 18 A A A Frequencies -- 178.5210 196.8977 207.9513 Red. masses -- 3.9065 5.2750 4.6735 Frc consts -- 0.0734 0.1205 0.1191 IR Inten -- 5.8778 42.0080 4.6134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.09 0.01 0.01 0.04 0.01 -0.01 -0.04 2 8 -0.05 0.03 -0.07 0.01 0.03 -0.07 0.00 -0.03 0.08 3 6 -0.06 0.00 0.02 0.00 0.02 0.05 0.01 -0.01 -0.02 4 8 -0.04 0.01 -0.03 0.02 0.06 -0.10 -0.02 -0.04 0.11 5 6 0.05 0.00 -0.07 -0.01 0.00 0.10 0.01 0.00 -0.07 6 8 0.02 -0.01 -0.06 0.06 0.06 0.09 -0.03 0.00 -0.05 7 6 0.05 -0.01 -0.07 -0.04 0.02 0.08 0.03 -0.02 -0.05 8 8 0.15 0.10 0.00 -0.02 0.04 0.04 0.03 -0.02 -0.02 9 6 0.00 -0.12 -0.07 -0.01 -0.03 0.07 0.02 0.02 -0.05 10 8 -0.07 -0.08 0.01 0.04 -0.08 0.10 -0.02 0.07 -0.06 11 6 -0.05 0.08 -0.01 -0.11 0.07 -0.06 0.14 -0.07 0.08 12 6 -0.06 0.00 -0.01 0.00 -0.01 0.01 -0.03 -0.01 -0.01 13 6 -0.04 0.03 -0.03 -0.01 0.03 -0.06 0.01 -0.04 0.07 14 6 0.04 -0.01 0.01 0.04 0.04 0.03 -0.02 0.00 -0.01 15 6 0.00 -0.08 0.21 0.13 0.01 -0.07 -0.06 0.02 0.04 16 6 -0.03 -0.05 -0.07 0.03 0.03 -0.01 -0.03 0.00 0.02 17 1 -0.11 0.08 0.20 -0.03 0.05 0.08 0.05 -0.06 -0.09 18 1 -0.07 -0.15 0.14 0.05 -0.05 0.07 -0.02 0.08 -0.07 19 1 0.07 0.03 -0.09 -0.01 -0.01 0.11 0.01 0.01 -0.10 20 1 -0.02 0.04 -0.13 -0.05 0.03 0.08 0.04 -0.02 -0.05 21 1 -0.04 -0.21 -0.08 0.03 -0.04 0.11 0.00 0.02 -0.07 22 1 0.05 -0.12 -0.15 -0.04 -0.05 0.02 0.05 0.04 -0.01 23 1 -0.04 0.08 0.02 -0.21 0.12 -0.08 0.27 -0.14 0.12 24 1 -0.05 0.09 -0.03 -0.06 0.13 -0.08 0.09 -0.14 0.11 25 1 -0.05 0.10 0.00 -0.14 -0.03 -0.02 0.19 0.05 0.02 26 1 -0.09 0.01 0.01 -0.06 0.01 -0.02 -0.05 0.00 -0.04 27 1 -0.06 -0.02 0.00 -0.04 -0.07 0.08 -0.01 -0.05 -0.06 28 1 -0.05 -0.02 -0.01 0.10 -0.02 0.01 -0.07 0.04 0.01 29 1 -0.25 -0.10 0.23 0.26 0.02 -0.08 -0.24 0.10 0.06 30 1 0.09 -0.14 0.43 0.07 -0.03 -0.19 0.00 -0.04 0.21 31 1 0.11 -0.06 0.15 0.14 0.02 -0.05 0.00 0.01 -0.08 32 1 -0.08 -0.13 -0.08 0.14 0.02 -0.02 -0.04 0.03 0.03 33 1 -0.04 0.01 -0.15 -0.02 0.06 0.07 -0.03 0.00 0.03 34 1 -0.01 -0.04 -0.04 -0.02 0.01 -0.10 -0.02 -0.02 0.04 35 8 0.00 0.01 -0.02 -0.12 -0.02 0.01 -0.04 0.00 0.05 36 6 0.01 -0.03 -0.01 -0.02 -0.04 0.01 -0.03 0.00 0.09 37 6 0.01 0.05 0.04 0.02 0.00 -0.08 0.01 0.06 -0.06 38 6 0.01 0.03 0.00 -0.06 0.02 0.09 0.01 0.00 -0.04 39 8 0.10 0.04 0.07 -0.11 0.10 0.07 -0.03 0.10 -0.03 40 1 0.00 -0.05 -0.02 -0.07 -0.04 0.03 -0.10 -0.01 0.10 41 6 0.02 -0.05 -0.01 0.03 -0.13 -0.02 -0.01 -0.04 0.12 42 6 0.01 -0.05 -0.01 0.00 -0.14 -0.02 -0.08 -0.08 0.11 43 6 0.02 -0.04 -0.02 0.04 -0.13 -0.03 0.01 -0.02 0.08 44 6 -0.02 -0.01 0.01 -0.08 -0.04 0.03 -0.13 -0.09 0.03 45 1 0.02 -0.07 -0.01 0.02 -0.19 -0.02 -0.11 -0.12 0.15 46 6 0.00 -0.01 0.00 -0.03 -0.05 0.00 -0.03 -0.02 0.00 47 1 0.04 -0.06 -0.03 0.07 -0.16 -0.05 0.04 0.01 0.09 48 6 -0.03 0.02 0.02 -0.12 0.03 0.06 -0.09 -0.06 -0.02 49 1 -0.04 0.00 0.01 -0.12 -0.01 0.05 -0.17 -0.11 0.02 50 1 -0.01 0.01 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.06 51 1 -0.06 0.06 0.03 -0.19 0.14 0.11 -0.11 -0.06 -0.07 52 1 0.02 0.07 0.06 0.06 0.01 -0.09 0.08 0.06 -0.08 53 6 0.01 0.06 0.05 0.00 -0.01 -0.11 0.00 0.08 -0.10 54 6 0.01 0.04 0.02 0.00 -0.02 -0.08 -0.02 0.05 -0.06 55 6 0.01 0.06 0.04 0.06 0.00 -0.13 0.08 0.09 -0.12 56 6 0.00 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 -0.01 57 1 0.01 0.04 0.02 -0.04 -0.04 -0.08 -0.07 0.05 -0.05 58 6 0.00 0.02 0.02 0.10 0.02 -0.06 0.15 0.04 -0.07 59 1 0.01 0.06 0.05 0.07 0.00 -0.17 0.10 0.12 -0.16 60 6 0.00 -0.01 -0.02 0.09 0.04 0.01 0.12 0.00 -0.03 61 1 0.00 -0.04 -0.03 0.02 0.00 0.04 0.01 -0.04 0.05 62 1 0.00 0.02 0.01 0.15 0.03 -0.06 0.21 0.05 -0.08 63 1 0.00 -0.05 -0.04 0.12 0.07 0.07 0.16 -0.04 0.00 19 20 21 A A A Frequencies -- 212.6144 213.9152 229.6386 Red. masses -- 1.3877 2.1364 1.2584 Frc consts -- 0.0370 0.0576 0.0391 IR Inten -- 16.0107 43.4182 10.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 0.03 2 8 -0.01 0.00 -0.02 0.00 -0.02 0.04 0.01 -0.01 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.01 0.01 -0.02 -0.02 -0.02 0.06 0.01 0.00 0.01 5 6 0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 0.02 -0.02 6 8 0.00 -0.02 0.00 0.02 0.03 -0.01 -0.02 0.00 -0.01 7 6 0.00 0.00 0.01 0.02 -0.01 -0.02 0.01 0.00 -0.02 8 8 -0.01 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.02 10 8 0.00 0.00 0.01 -0.01 0.02 -0.01 0.00 0.00 -0.01 11 6 -0.06 0.00 -0.03 0.05 -0.05 0.04 0.03 -0.01 0.01 12 6 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 6 -0.01 0.00 -0.02 0.00 -0.02 0.03 0.01 -0.01 0.01 14 6 0.00 -0.01 0.00 0.02 0.02 0.01 -0.02 0.00 0.00 15 6 -0.01 0.00 0.00 0.03 0.01 0.02 -0.04 0.02 0.01 16 6 0.01 -0.01 0.00 0.00 0.02 0.02 -0.04 -0.01 0.00 17 1 -0.01 0.00 0.00 0.03 -0.03 -0.05 0.02 0.01 0.06 18 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 -0.04 0.04 19 1 0.01 0.01 0.02 0.00 -0.01 -0.05 0.01 0.03 -0.02 20 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.03 21 1 -0.01 0.02 0.00 0.01 -0.02 -0.02 0.01 -0.03 -0.02 22 1 -0.02 0.00 0.02 0.04 0.00 -0.02 0.02 -0.01 -0.03 23 1 -0.31 0.13 -0.06 -0.11 0.03 0.04 0.02 0.00 0.03 24 1 0.14 0.14 0.03 0.21 0.03 0.12 0.05 0.00 0.03 25 1 -0.06 -0.27 -0.07 0.08 -0.22 -0.06 0.04 -0.02 -0.01 26 1 0.32 -0.12 0.37 0.23 -0.12 0.32 0.01 -0.02 0.05 27 1 0.16 0.44 -0.21 0.13 0.35 -0.23 0.01 0.01 -0.02 28 1 -0.33 -0.21 -0.12 -0.36 -0.18 -0.11 -0.04 -0.04 -0.01 29 1 0.04 -0.04 -0.01 -0.14 0.13 0.04 0.35 -0.32 -0.04 30 1 -0.02 0.04 -0.06 0.08 -0.12 0.18 -0.15 0.35 -0.39 31 1 -0.05 0.00 0.05 0.14 0.01 -0.15 -0.34 0.03 0.44 32 1 -0.01 -0.01 0.00 0.04 0.03 0.01 -0.23 -0.06 0.02 33 1 0.02 -0.02 -0.01 -0.03 0.03 0.06 0.02 0.00 -0.16 34 1 0.02 0.01 0.01 -0.03 -0.02 -0.02 0.04 0.02 0.15 35 8 0.05 0.01 -0.01 -0.10 -0.02 0.02 0.00 0.01 0.00 36 6 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 37 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 38 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 0.00 39 8 0.04 -0.05 0.01 -0.07 0.10 -0.01 0.01 0.06 0.01 40 1 -0.01 -0.02 0.01 0.02 0.04 -0.01 0.00 0.01 0.00 41 6 -0.01 0.01 0.04 0.03 -0.02 -0.07 0.01 -0.02 -0.02 42 6 -0.04 0.00 0.04 0.06 -0.01 -0.07 0.02 -0.02 -0.02 43 6 -0.01 0.02 0.04 0.02 -0.04 -0.06 0.01 -0.03 -0.02 44 6 -0.03 -0.03 0.01 0.05 0.04 -0.01 0.00 0.00 0.00 45 1 -0.05 -0.01 0.06 0.08 0.00 -0.10 0.03 -0.03 -0.03 46 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 47 1 -0.01 0.03 0.04 0.02 -0.06 -0.08 0.01 -0.04 -0.03 48 6 -0.01 -0.04 -0.02 0.01 0.06 0.03 -0.01 0.02 0.02 49 1 -0.04 -0.04 0.00 0.06 0.07 0.00 0.00 0.01 0.00 50 1 0.00 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.01 51 1 0.00 -0.06 -0.05 -0.01 0.11 0.09 -0.03 0.05 0.04 52 1 0.02 0.02 0.00 -0.03 -0.04 -0.01 0.00 -0.03 -0.02 53 6 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 54 6 0.00 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 55 6 0.02 0.02 -0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 56 6 0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 57 1 0.00 0.02 0.00 0.00 -0.05 -0.01 0.00 -0.01 0.00 58 6 0.03 0.01 -0.01 -0.04 -0.01 0.02 0.00 0.01 0.01 59 1 0.02 0.03 -0.02 -0.03 -0.06 0.01 0.00 0.00 0.00 60 6 0.02 0.00 -0.01 -0.03 0.01 0.02 -0.01 0.00 0.00 61 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 62 1 0.03 0.01 -0.02 -0.05 -0.01 0.02 0.00 0.02 0.01 63 1 0.03 -0.02 -0.02 -0.04 0.04 0.03 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 243.8249 254.9946 270.2018 Red. masses -- 3.2357 1.2544 3.6391 Frc consts -- 0.1133 0.0481 0.1565 IR Inten -- 2.5462 1.1237 30.6439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.12 -0.02 -0.02 0.00 0.00 -0.05 0.18 2 8 -0.05 0.02 0.03 -0.03 -0.02 -0.04 0.02 -0.01 -0.02 3 6 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 0.01 0.01 4 8 -0.04 -0.02 0.02 -0.03 -0.02 -0.01 0.02 0.01 -0.01 5 6 0.00 -0.07 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 6 8 0.07 0.07 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 7 6 0.01 -0.03 0.00 0.02 0.00 0.01 -0.01 0.00 0.01 8 8 0.10 0.07 0.04 0.02 0.00 0.01 0.00 0.01 0.00 9 6 0.04 -0.08 -0.02 -0.02 0.04 0.02 -0.02 0.03 0.01 10 8 -0.02 -0.02 -0.01 -0.01 0.04 -0.01 -0.02 0.02 -0.02 11 6 -0.02 0.00 0.02 -0.04 -0.01 -0.02 0.03 -0.01 0.00 12 6 -0.06 0.04 -0.04 0.05 0.01 0.02 0.03 -0.04 0.03 13 6 -0.04 0.01 0.01 -0.02 -0.02 -0.02 0.03 -0.01 0.00 14 6 0.08 0.05 0.04 0.01 0.00 0.01 0.01 0.01 0.00 15 6 0.17 -0.02 0.01 0.02 0.00 0.01 0.01 0.01 0.00 16 6 0.01 0.02 0.05 0.01 0.00 0.03 -0.01 0.01 0.02 17 1 -0.04 -0.06 -0.25 -0.02 0.00 0.03 0.01 0.12 0.40 18 1 -0.04 0.20 -0.17 -0.01 -0.06 0.02 -0.04 -0.30 0.26 19 1 -0.03 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.01 0.02 20 1 -0.08 0.00 0.02 0.02 0.00 0.02 -0.01 0.01 0.01 21 1 0.05 -0.17 0.02 -0.04 0.11 -0.01 -0.02 0.07 0.00 22 1 0.11 -0.07 -0.09 -0.05 0.05 0.09 -0.03 0.03 0.04 23 1 0.02 -0.02 0.03 0.41 -0.24 -0.02 -0.04 0.02 -0.01 24 1 -0.04 -0.01 0.01 -0.44 -0.26 -0.18 0.09 0.01 0.04 25 1 -0.01 0.05 0.01 -0.08 0.47 0.14 0.04 -0.09 -0.03 26 1 -0.07 0.04 -0.06 0.22 -0.07 0.17 0.02 -0.03 0.06 27 1 -0.04 0.02 -0.08 0.09 0.25 -0.03 0.02 -0.04 0.06 28 1 -0.11 0.08 -0.03 -0.08 -0.09 -0.03 0.06 -0.08 0.02 29 1 0.46 -0.20 -0.03 0.04 -0.02 0.01 -0.05 0.07 0.01 30 1 0.06 0.07 -0.28 0.01 0.00 0.00 0.03 -0.05 0.06 31 1 0.08 0.01 0.25 0.02 0.00 0.04 0.06 0.00 -0.08 32 1 -0.18 0.00 0.07 -0.02 0.01 0.04 -0.15 0.00 0.04 33 1 0.04 0.05 -0.09 0.03 -0.01 0.01 0.04 0.00 -0.09 34 1 0.08 0.00 0.20 0.03 0.00 0.06 0.06 0.02 0.14 35 8 -0.09 -0.07 -0.01 0.00 0.00 0.00 -0.06 0.00 -0.07 36 6 0.00 0.02 0.02 0.00 0.00 0.00 0.01 -0.04 -0.05 37 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.08 -0.03 38 6 -0.03 -0.07 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 39 8 -0.08 -0.09 -0.06 0.01 0.02 0.01 -0.09 0.08 -0.07 40 1 0.00 0.03 0.03 0.00 0.01 0.01 0.05 -0.03 -0.06 41 6 -0.02 0.04 0.03 0.00 0.00 0.00 -0.09 0.03 -0.05 42 6 -0.04 0.05 0.04 0.00 0.00 0.00 -0.09 0.08 -0.02 43 6 -0.03 0.06 0.04 0.00 0.00 0.00 -0.14 0.01 0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 45 1 -0.05 0.08 0.06 0.00 0.00 -0.01 -0.10 0.14 -0.02 46 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.09 -0.05 0.04 47 1 -0.04 0.08 0.05 0.00 -0.01 -0.01 -0.21 0.01 0.02 48 6 0.03 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.11 0.00 49 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.02 0.00 50 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 -0.08 0.07 51 1 0.07 -0.10 -0.07 -0.01 0.01 0.01 0.08 -0.20 -0.01 52 1 0.00 -0.06 -0.04 0.00 -0.02 -0.02 -0.01 -0.11 -0.03 53 6 0.02 0.01 0.02 0.00 -0.01 -0.01 0.09 -0.03 0.05 54 6 0.02 0.02 0.01 0.00 0.00 0.00 0.14 0.05 0.02 55 6 0.02 0.03 0.03 0.00 -0.01 -0.01 0.07 0.01 0.08 56 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.10 0.05 -0.06 57 1 0.04 0.03 0.01 0.00 0.00 0.00 0.21 0.07 0.02 58 6 0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.00 59 1 0.01 0.03 0.04 0.00 0.00 0.00 0.06 0.02 0.13 60 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.04 0.00 -0.10 61 1 0.02 -0.02 -0.04 0.00 0.01 0.01 0.11 0.08 -0.10 62 1 0.00 0.03 0.02 0.00 0.00 0.00 -0.05 0.00 0.02 63 1 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 -0.04 -0.17 25 26 27 A A A Frequencies -- 274.4487 287.0341 296.5117 Red. masses -- 1.8579 3.1049 1.7552 Frc consts -- 0.0824 0.1507 0.0909 IR Inten -- 9.0577 31.7224 7.4998 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.03 -0.06 0.16 -0.03 -0.01 -0.07 2 8 0.02 -0.01 0.04 -0.01 -0.01 -0.07 -0.04 -0.01 -0.04 3 6 0.02 0.03 0.00 0.00 0.00 -0.03 -0.03 -0.03 -0.01 4 8 0.02 0.03 -0.01 -0.02 -0.03 0.01 -0.04 -0.05 0.03 5 6 -0.02 0.02 0.03 0.01 -0.03 0.00 0.01 0.01 -0.02 6 8 -0.01 0.01 0.03 0.02 0.01 0.01 0.00 0.03 0.01 7 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 8 8 -0.03 0.00 0.02 0.03 0.01 0.02 0.01 -0.02 0.01 9 6 0.05 -0.09 -0.03 -0.03 0.05 0.00 -0.03 0.03 0.01 10 8 -0.01 -0.02 -0.02 -0.06 0.09 -0.09 -0.02 0.02 -0.02 11 6 0.04 0.00 0.02 0.00 -0.01 -0.02 0.00 -0.02 0.00 12 6 -0.06 -0.03 -0.01 0.08 0.00 0.04 0.06 0.04 0.02 13 6 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.01 -0.01 0.00 14 6 -0.02 0.00 0.01 0.03 0.01 0.03 0.00 0.00 0.02 15 6 0.01 -0.02 0.00 0.06 -0.02 0.04 0.01 -0.03 0.05 16 6 0.02 -0.01 -0.07 0.02 0.01 0.05 0.03 0.00 0.00 17 1 0.05 0.03 0.10 -0.04 0.12 0.39 -0.05 -0.05 -0.13 18 1 0.00 -0.04 0.07 -0.09 -0.34 0.24 -0.01 0.05 -0.09 19 1 -0.01 0.03 0.04 -0.01 -0.04 -0.01 0.00 0.02 -0.05 20 1 -0.02 0.01 -0.02 -0.02 -0.01 0.02 0.04 -0.02 -0.01 21 1 0.10 -0.24 0.06 -0.04 0.10 -0.03 -0.06 0.10 -0.04 22 1 0.15 -0.07 -0.19 -0.01 0.07 0.08 -0.06 0.03 0.09 23 1 0.23 -0.10 0.06 -0.20 0.09 -0.05 -0.12 0.04 -0.01 24 1 -0.11 -0.10 -0.01 0.15 0.08 0.04 0.10 0.04 0.04 25 1 0.05 0.21 0.04 0.00 -0.24 -0.06 0.00 -0.15 -0.03 26 1 -0.02 -0.06 0.16 0.06 0.02 -0.08 0.06 0.04 -0.13 27 1 0.01 0.06 -0.15 0.01 -0.06 0.18 0.00 -0.01 0.14 28 1 -0.23 -0.14 -0.07 0.25 0.05 0.08 0.20 0.13 0.07 29 1 0.11 -0.09 -0.02 0.14 -0.10 0.03 0.14 -0.18 0.03 30 1 -0.03 0.01 -0.11 0.03 0.00 -0.04 -0.03 0.08 -0.09 31 1 -0.02 -0.01 0.08 0.05 0.00 0.13 -0.07 -0.01 0.23 32 1 0.39 -0.01 -0.12 0.07 0.05 0.05 0.47 0.07 -0.04 33 1 -0.10 0.01 0.18 0.00 0.00 0.11 -0.13 0.00 0.36 34 1 -0.14 -0.02 -0.38 0.00 -0.02 0.02 -0.18 -0.07 -0.35 35 8 0.02 0.04 -0.05 -0.03 -0.01 -0.03 0.01 0.00 0.03 36 6 0.01 -0.03 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.02 37 6 0.00 0.08 0.07 -0.01 0.04 0.01 0.00 0.04 0.04 38 6 -0.01 0.03 -0.01 0.02 -0.02 -0.05 0.00 -0.01 -0.01 39 8 -0.06 -0.02 -0.07 -0.06 -0.05 -0.12 0.03 0.06 0.04 40 1 0.02 -0.10 -0.09 -0.01 -0.06 -0.02 0.02 -0.02 -0.04 41 6 0.00 0.00 0.01 0.05 0.00 0.06 -0.03 0.01 -0.03 42 6 -0.01 0.01 0.02 0.04 -0.01 0.05 -0.02 0.02 -0.03 43 6 -0.01 0.01 0.01 0.08 0.04 0.02 -0.05 -0.01 -0.01 44 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 45 1 -0.01 0.01 0.02 0.03 -0.04 0.07 -0.02 0.03 -0.03 46 6 0.00 0.00 0.00 0.06 0.05 -0.03 -0.03 -0.03 0.01 47 1 -0.01 0.02 0.02 0.13 0.06 0.03 -0.07 -0.02 -0.01 48 6 0.01 -0.02 -0.01 0.02 0.04 -0.03 -0.01 -0.03 0.01 49 1 -0.01 -0.01 0.00 -0.04 -0.03 0.00 0.02 0.01 0.00 50 1 0.00 0.00 0.00 0.07 0.08 -0.05 -0.04 -0.04 0.03 51 1 0.02 -0.04 -0.03 0.00 0.05 -0.06 0.01 -0.04 0.02 52 1 0.00 0.17 0.15 0.02 0.09 0.05 -0.01 0.09 0.09 53 6 0.00 0.01 0.01 -0.06 0.01 -0.04 0.03 -0.01 0.02 54 6 0.00 -0.02 -0.01 -0.09 -0.03 -0.01 0.04 -0.01 -0.02 55 6 0.00 -0.03 -0.01 -0.04 0.00 -0.06 0.02 -0.03 0.00 56 6 0.00 0.00 -0.01 -0.06 -0.03 0.04 0.03 0.02 -0.02 57 1 0.00 -0.04 -0.03 -0.14 -0.04 -0.01 0.07 -0.03 -0.03 58 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 59 1 0.00 -0.04 -0.02 -0.03 0.00 -0.09 0.02 -0.04 0.00 60 6 0.00 0.04 0.02 -0.02 0.00 0.06 0.02 0.03 -0.01 61 1 0.00 -0.01 -0.01 -0.07 -0.05 0.07 0.04 0.04 -0.02 62 1 0.00 -0.01 0.00 0.04 0.00 -0.01 -0.02 -0.04 -0.02 63 1 0.01 0.08 0.05 0.00 0.02 0.11 0.01 0.07 0.00 28 29 30 A A A Frequencies -- 319.7979 327.1120 343.8098 Red. masses -- 2.7614 2.7629 2.8427 Frc consts -- 0.1664 0.1742 0.1980 IR Inten -- 10.1949 15.2019 17.5185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 -0.01 -0.05 -0.05 -0.02 0.02 2 8 -0.01 0.00 0.01 -0.04 -0.01 -0.03 -0.01 0.01 0.12 3 6 -0.02 0.00 0.02 -0.02 -0.02 -0.03 0.01 -0.06 -0.05 4 8 0.00 0.00 -0.01 -0.05 -0.04 0.03 0.05 -0.02 -0.08 5 6 0.01 -0.01 -0.01 -0.02 0.05 0.06 0.01 0.02 -0.01 6 8 0.00 -0.07 -0.05 0.00 0.00 0.04 0.00 0.01 -0.01 7 6 0.01 0.03 0.00 -0.04 0.01 0.03 0.00 0.00 -0.02 8 8 0.05 0.05 -0.04 -0.05 -0.01 0.03 0.01 -0.01 -0.01 9 6 -0.05 0.04 0.03 0.01 -0.06 -0.01 -0.12 0.07 0.03 10 8 0.04 -0.06 0.07 -0.05 0.02 -0.05 0.05 -0.12 -0.01 11 6 0.03 -0.02 0.01 0.01 -0.01 0.01 0.02 0.10 0.05 12 6 0.00 -0.01 0.02 0.04 0.03 0.01 -0.09 0.00 -0.08 13 6 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.01 14 6 0.02 0.00 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.00 15 6 0.01 0.01 -0.02 0.05 -0.05 0.00 0.03 -0.05 0.05 16 6 -0.05 0.00 0.08 0.09 0.01 -0.02 0.06 0.02 0.07 17 1 -0.01 -0.03 -0.07 -0.03 -0.03 -0.08 -0.03 -0.02 0.03 18 1 0.02 0.06 -0.04 -0.02 0.03 -0.06 -0.14 -0.01 0.00 19 1 0.03 -0.01 0.02 0.02 0.06 0.09 0.02 0.03 -0.01 20 1 -0.02 0.04 0.01 -0.01 0.01 -0.03 0.02 0.00 -0.03 21 1 -0.08 0.15 -0.03 0.06 -0.18 0.07 -0.17 0.40 -0.11 22 1 -0.16 0.01 0.11 0.12 -0.04 -0.12 -0.38 0.01 0.29 23 1 0.05 -0.02 0.02 -0.05 0.02 0.03 0.01 0.10 0.19 24 1 0.04 -0.03 0.04 0.06 0.03 0.04 0.07 0.17 0.00 25 1 0.05 -0.01 -0.03 0.02 -0.06 -0.02 0.05 0.15 0.01 26 1 0.00 -0.01 0.03 0.06 0.03 -0.08 -0.13 0.02 -0.03 27 1 -0.01 -0.01 0.04 0.00 0.03 0.08 -0.02 -0.04 -0.23 28 1 0.02 -0.02 0.02 0.11 0.10 0.04 -0.24 0.02 -0.09 29 1 -0.02 0.04 -0.02 -0.01 0.01 0.01 0.05 -0.16 0.05 30 1 0.01 -0.01 0.00 0.06 -0.17 0.07 0.02 -0.05 0.03 31 1 0.02 0.00 -0.07 0.17 -0.03 -0.08 0.06 -0.02 0.15 32 1 -0.36 0.06 0.12 -0.30 -0.11 0.01 0.14 0.11 0.07 33 1 0.00 0.01 -0.06 0.33 -0.07 -0.40 0.08 -0.05 0.17 34 1 0.06 -0.08 0.34 0.31 0.22 0.29 0.04 0.03 0.03 35 8 -0.05 0.02 -0.07 0.18 0.09 0.09 0.10 0.03 0.04 36 6 0.02 -0.06 -0.06 0.00 -0.01 -0.01 0.01 -0.03 -0.02 37 6 0.00 0.16 0.13 -0.01 0.05 0.04 0.01 -0.04 -0.03 38 6 -0.03 0.02 0.01 0.00 0.05 0.01 0.01 0.01 -0.03 39 8 0.00 0.00 0.02 -0.08 0.05 -0.06 -0.05 0.04 -0.07 40 1 0.04 -0.21 -0.19 0.00 0.01 0.00 0.01 -0.01 0.00 41 6 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 42 6 -0.02 0.02 0.02 0.00 -0.02 -0.04 0.01 0.00 0.00 43 6 -0.01 0.02 0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 45 1 -0.02 0.02 0.03 0.01 -0.03 -0.05 0.01 0.00 -0.01 46 6 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.01 47 1 -0.01 0.04 0.03 -0.03 -0.05 -0.03 0.00 0.01 0.00 48 6 0.01 -0.02 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 49 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 50 1 -0.01 0.02 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 51 1 0.04 -0.06 -0.05 -0.03 0.03 0.05 0.01 0.00 0.00 52 1 -0.01 0.38 0.33 -0.01 0.06 0.05 0.02 -0.06 -0.05 53 6 0.01 -0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.02 54 6 0.02 -0.07 -0.06 0.01 -0.02 -0.02 -0.02 0.00 0.00 55 6 0.01 -0.11 -0.06 0.01 -0.03 -0.02 -0.01 0.02 0.00 56 6 0.01 -0.04 -0.05 0.01 -0.02 -0.03 -0.01 0.01 0.02 57 1 0.03 -0.08 -0.06 0.02 0.00 -0.01 -0.03 0.01 0.01 58 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 59 1 0.00 -0.14 -0.09 0.00 -0.06 -0.03 -0.01 0.04 0.01 60 6 0.01 0.09 0.05 0.01 0.03 0.01 -0.01 -0.02 0.00 61 1 0.01 -0.06 -0.07 0.01 -0.04 -0.05 -0.01 0.02 0.04 62 1 -0.01 0.03 0.02 0.00 0.04 0.02 0.01 0.00 -0.01 63 1 0.02 0.23 0.14 0.01 0.07 0.03 0.00 -0.04 -0.01 31 32 33 A A A Frequencies -- 349.4751 363.6544 368.5863 Red. masses -- 3.5705 3.1155 3.2202 Frc consts -- 0.2569 0.2427 0.2578 IR Inten -- 8.0323 4.9431 50.3755 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.08 0.04 0.00 0.00 -0.04 0.07 0.00 2 8 0.06 -0.02 0.02 0.04 0.00 0.02 0.00 0.08 0.02 3 6 0.06 -0.03 -0.02 0.02 0.00 0.01 -0.01 0.04 -0.02 4 8 0.04 -0.02 0.02 0.03 0.01 0.00 0.06 0.08 -0.06 5 6 0.00 -0.07 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.02 6 8 0.01 -0.03 -0.02 0.04 0.19 0.06 -0.01 0.00 -0.02 7 6 -0.02 -0.01 0.00 0.01 -0.08 -0.04 -0.03 0.00 -0.03 8 8 0.03 0.03 -0.02 -0.08 -0.16 0.00 -0.01 0.01 -0.02 9 6 0.04 0.03 -0.03 -0.04 0.03 0.00 -0.04 0.04 -0.03 10 8 0.00 0.07 -0.08 -0.01 0.01 -0.01 -0.04 0.03 -0.04 11 6 -0.13 0.12 0.02 -0.02 0.02 0.00 0.08 -0.09 -0.08 12 6 -0.03 0.06 -0.13 0.00 0.00 -0.03 -0.04 -0.13 0.09 13 6 0.04 -0.01 0.01 0.02 0.00 0.00 0.03 0.06 -0.03 14 6 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 15 6 -0.03 0.03 -0.02 -0.03 -0.01 0.10 0.03 -0.06 0.04 16 6 -0.07 -0.02 0.02 0.08 0.02 -0.13 0.05 0.03 0.06 17 1 0.05 0.03 0.17 0.03 -0.02 -0.03 -0.05 0.07 0.01 18 1 -0.01 -0.15 0.10 0.05 0.03 -0.01 -0.07 0.05 0.01 19 1 -0.04 -0.09 -0.01 -0.04 0.02 -0.13 -0.02 0.00 -0.02 20 1 -0.06 0.00 0.05 0.10 -0.12 -0.03 -0.03 0.00 -0.01 21 1 0.06 -0.01 0.01 -0.09 0.17 -0.09 -0.06 0.08 -0.05 22 1 0.09 0.05 -0.05 -0.11 0.04 0.16 -0.06 0.04 0.02 23 1 -0.17 0.14 0.06 -0.03 0.02 0.00 0.14 -0.12 -0.21 24 1 -0.20 0.20 -0.17 -0.05 0.03 -0.05 0.07 -0.21 0.05 25 1 -0.22 0.16 0.20 -0.05 0.04 0.05 0.11 -0.13 -0.14 26 1 -0.02 0.06 -0.19 -0.01 0.00 -0.02 -0.17 -0.08 0.33 27 1 0.04 0.03 -0.29 0.02 -0.01 -0.07 -0.06 -0.17 0.11 28 1 -0.20 0.19 -0.10 -0.04 0.00 -0.03 0.00 -0.39 -0.01 29 1 -0.03 0.06 -0.02 -0.16 -0.12 0.10 0.04 -0.15 0.03 30 1 -0.02 0.08 -0.02 0.03 0.06 0.20 0.02 -0.08 0.02 31 1 -0.08 0.01 -0.04 -0.04 0.01 0.19 0.08 -0.02 0.12 32 1 -0.10 0.02 0.02 -0.15 -0.21 -0.13 0.06 0.12 0.07 33 1 -0.14 0.04 0.05 0.26 -0.02 -0.47 0.10 -0.06 0.11 34 1 -0.09 -0.13 0.04 0.22 0.26 0.02 0.07 0.05 0.08 35 8 0.02 -0.08 0.17 -0.11 -0.06 -0.03 -0.01 0.00 0.07 36 6 -0.02 0.08 0.07 0.00 -0.01 -0.01 -0.03 0.13 0.10 37 6 -0.01 0.09 0.08 0.00 0.06 0.05 -0.02 0.04 0.03 38 6 0.04 -0.09 0.00 0.01 -0.04 0.02 -0.01 -0.01 -0.01 39 8 -0.02 -0.06 0.00 0.01 -0.03 0.03 0.03 -0.12 0.00 40 1 0.01 0.13 0.10 0.01 -0.07 -0.06 -0.04 0.21 0.16 41 6 -0.04 0.02 -0.04 0.01 0.00 0.00 -0.03 0.03 -0.01 42 6 -0.01 0.00 -0.06 -0.01 0.01 0.02 0.00 -0.03 -0.06 43 6 -0.04 -0.04 -0.03 0.00 0.01 0.01 -0.01 -0.05 -0.03 44 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 45 1 0.00 0.00 -0.08 -0.02 0.03 0.03 0.02 -0.06 -0.08 46 6 -0.03 -0.04 0.01 0.00 0.02 0.00 -0.01 -0.05 0.00 47 1 -0.07 -0.06 -0.05 0.00 0.02 0.02 -0.03 -0.09 -0.05 48 6 -0.03 0.00 0.04 0.01 -0.01 -0.01 -0.05 0.02 0.05 49 1 0.05 0.02 -0.01 -0.01 0.00 0.00 0.04 -0.02 -0.02 50 1 -0.03 -0.07 0.03 -0.01 0.03 0.01 0.00 -0.08 0.00 51 1 -0.03 0.03 0.08 0.02 -0.03 -0.03 -0.08 0.08 0.11 52 1 -0.02 0.09 0.08 -0.01 0.13 0.11 -0.04 -0.03 -0.02 53 6 0.01 0.01 0.02 0.01 0.00 0.01 0.02 0.00 0.03 54 6 0.02 -0.03 -0.04 0.01 -0.01 -0.01 0.03 -0.02 -0.01 55 6 0.02 -0.05 -0.02 0.00 -0.03 -0.02 0.02 -0.04 0.00 56 6 0.02 -0.01 -0.04 0.00 -0.02 -0.02 0.02 0.00 -0.03 57 1 0.04 -0.05 -0.06 0.02 0.00 0.00 0.06 -0.02 -0.02 58 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 59 1 0.02 -0.09 -0.06 0.00 -0.04 -0.03 0.02 -0.07 -0.02 60 6 0.03 0.06 0.01 0.01 0.03 0.01 0.02 0.04 0.00 61 1 0.02 -0.03 -0.06 0.01 -0.02 -0.03 0.02 -0.01 -0.05 62 1 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.00 63 1 0.03 0.13 0.05 0.01 0.07 0.04 0.01 0.07 0.01 34 35 36 A A A Frequencies -- 388.9922 400.1821 406.3722 Red. masses -- 3.6587 4.2798 3.7942 Frc consts -- 0.3262 0.4038 0.3692 IR Inten -- 20.1121 145.1697 13.0959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.01 -0.05 -0.07 0.04 0.12 -0.01 0.02 2 8 -0.02 0.03 -0.05 -0.09 -0.08 0.03 0.07 -0.06 -0.07 3 6 -0.01 0.02 0.04 -0.02 0.00 -0.05 0.01 0.04 0.10 4 8 -0.02 0.02 0.03 -0.07 -0.05 -0.07 -0.03 0.02 0.10 5 6 0.06 0.00 0.02 0.02 0.06 -0.02 -0.02 0.07 -0.04 6 8 0.09 0.05 0.01 -0.03 0.01 0.01 0.00 0.04 -0.10 7 6 0.09 -0.09 -0.03 0.09 0.03 0.03 0.00 0.04 -0.08 8 8 0.10 -0.06 -0.02 0.01 -0.03 0.04 -0.03 -0.01 -0.10 9 6 -0.02 0.00 0.05 0.08 0.02 0.05 0.00 -0.01 -0.06 10 8 0.01 -0.04 0.08 0.12 -0.06 0.06 0.03 -0.04 0.14 11 6 0.00 -0.05 -0.03 0.06 0.06 0.07 -0.06 0.00 0.03 12 6 -0.01 -0.01 0.05 0.03 0.06 0.00 0.04 0.05 -0.02 13 6 -0.01 0.03 0.00 -0.10 -0.07 0.00 0.01 -0.02 0.03 14 6 0.08 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.01 -0.10 15 6 -0.06 0.14 0.01 0.00 0.02 -0.04 -0.02 -0.11 0.07 16 6 -0.12 -0.07 -0.08 0.01 -0.01 -0.05 0.07 0.06 0.10 17 1 -0.05 0.03 -0.03 0.01 -0.02 0.13 0.11 -0.03 -0.02 18 1 0.04 0.05 0.00 -0.12 -0.15 0.06 0.24 0.02 0.03 19 1 0.14 0.07 -0.03 0.02 0.07 -0.03 0.04 0.10 -0.03 20 1 0.10 -0.09 -0.05 0.13 0.01 0.02 0.04 0.02 -0.06 21 1 -0.11 0.16 -0.08 0.07 0.05 0.03 -0.03 -0.10 -0.07 22 1 -0.12 -0.01 0.24 0.02 0.00 0.05 0.00 -0.02 -0.16 23 1 0.03 -0.07 -0.13 0.05 0.06 0.33 -0.06 0.00 -0.02 24 1 -0.03 -0.13 0.03 0.20 0.16 0.10 -0.13 -0.01 -0.04 25 1 0.00 -0.08 -0.03 0.17 0.12 -0.11 -0.12 0.00 0.13 26 1 -0.03 0.00 0.09 0.16 0.01 -0.16 0.13 0.02 -0.13 27 1 -0.03 0.00 0.09 0.00 0.15 0.08 0.04 0.09 -0.01 28 1 0.03 -0.06 0.03 0.08 0.19 0.05 0.04 0.17 0.03 29 1 -0.13 0.19 0.01 0.04 0.11 -0.04 -0.10 -0.34 0.05 30 1 0.01 0.33 0.08 -0.02 -0.02 -0.07 0.01 -0.07 0.11 31 1 -0.25 0.07 -0.03 0.02 0.01 -0.11 0.04 -0.05 0.27 32 1 -0.11 -0.19 -0.10 0.00 -0.12 -0.06 0.13 0.31 0.12 33 1 -0.29 0.15 -0.12 0.04 0.00 -0.14 0.13 -0.11 0.29 34 1 -0.19 -0.23 -0.14 0.02 0.08 -0.07 0.08 0.04 0.13 35 8 0.12 0.04 0.05 -0.11 0.05 -0.08 0.00 0.04 -0.04 36 6 0.00 0.01 0.01 -0.05 0.18 0.10 -0.01 0.04 0.03 37 6 0.00 0.01 0.02 -0.05 0.05 0.01 0.00 -0.03 -0.02 38 6 -0.02 0.02 0.04 0.01 0.07 -0.07 -0.06 0.05 0.06 39 8 -0.17 -0.07 -0.12 0.07 -0.11 -0.08 -0.11 -0.10 -0.04 40 1 0.00 0.05 0.04 -0.06 0.22 0.14 -0.01 0.06 0.04 41 6 -0.01 0.01 0.00 -0.03 0.06 0.03 -0.01 0.02 0.01 42 6 0.01 -0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.02 -0.01 43 6 -0.01 -0.01 -0.01 0.03 -0.06 -0.02 0.00 -0.01 0.00 44 6 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 -0.01 -0.01 45 1 0.02 -0.04 -0.04 0.01 -0.08 -0.03 0.01 -0.04 -0.02 46 6 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 47 1 -0.02 -0.01 -0.01 0.04 -0.12 -0.06 0.00 -0.03 -0.01 48 6 -0.01 0.01 0.01 -0.06 0.04 0.05 -0.02 0.01 0.02 49 1 0.00 0.01 0.00 0.06 -0.10 -0.06 0.01 -0.02 -0.01 50 1 0.01 -0.05 -0.01 0.02 -0.05 -0.01 0.01 -0.03 -0.01 51 1 -0.02 0.02 0.03 -0.12 0.11 0.10 -0.03 0.03 0.03 52 1 0.00 -0.03 -0.02 -0.09 -0.04 -0.05 -0.01 -0.06 -0.05 53 6 0.00 0.01 0.01 0.02 0.00 0.04 0.00 -0.02 -0.01 54 6 -0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.00 0.02 0.02 55 6 0.00 0.03 0.02 0.02 -0.02 0.03 0.00 -0.01 0.00 56 6 0.00 0.03 0.02 0.02 0.01 -0.02 0.00 -0.01 -0.01 57 1 -0.01 -0.06 -0.05 0.07 -0.04 -0.03 0.01 0.06 0.04 58 6 0.00 -0.03 -0.02 0.00 -0.02 0.00 0.00 0.03 0.02 59 1 0.01 0.05 0.04 0.02 -0.04 0.03 0.00 -0.03 -0.01 60 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.01 61 1 0.00 0.06 0.05 0.03 0.02 -0.04 0.00 -0.02 -0.02 62 1 0.00 -0.07 -0.05 -0.04 -0.05 -0.02 0.00 0.06 0.04 63 1 0.00 0.00 0.00 0.00 0.06 -0.01 0.00 -0.04 -0.03 37 38 39 A A A Frequencies -- 418.8737 425.7146 432.2937 Red. masses -- 2.8959 2.8881 3.8223 Frc consts -- 0.2994 0.3084 0.4209 IR Inten -- 0.2953 0.2836 1.4702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.01 -0.08 0.03 0.04 2 8 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.05 0.11 -0.11 3 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.03 4 8 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.04 0.08 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 -0.10 6 8 -0.01 0.00 0.00 0.00 0.01 0.00 -0.08 0.04 -0.04 7 6 0.00 0.00 0.00 0.03 0.00 0.01 0.07 0.05 0.01 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 9 6 0.01 0.00 0.00 0.02 0.02 0.02 0.13 0.05 0.02 10 8 0.01 0.00 0.00 0.04 -0.01 0.02 0.18 -0.05 0.08 11 6 0.00 0.00 0.01 0.00 -0.02 0.00 -0.05 -0.09 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.09 0.04 0.04 13 6 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 0.08 0.06 14 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.05 0.03 -0.01 17 1 0.00 0.00 0.02 -0.04 0.04 0.05 -0.13 0.18 0.22 18 1 -0.01 -0.01 0.01 -0.05 -0.04 0.02 -0.15 -0.19 0.11 19 1 -0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.10 -0.03 -0.14 20 1 0.01 0.00 0.01 0.03 0.00 0.02 0.08 0.03 0.10 21 1 0.01 0.00 0.00 0.01 0.06 0.00 0.14 0.04 0.03 22 1 0.01 0.00 0.00 -0.02 0.01 0.06 0.08 0.02 -0.03 23 1 0.00 0.00 0.02 0.01 -0.02 -0.05 -0.02 -0.10 -0.27 24 1 0.01 0.01 0.01 -0.01 -0.05 0.03 -0.15 -0.24 0.09 25 1 0.01 0.01 -0.01 0.00 -0.04 0.00 -0.11 -0.19 0.10 26 1 0.01 0.00 -0.01 -0.04 0.02 0.03 -0.19 0.08 0.09 27 1 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.06 -0.05 -0.06 28 1 0.00 0.01 0.00 -0.03 -0.01 0.01 -0.17 0.01 0.02 29 1 0.01 0.00 0.00 0.00 0.04 -0.01 0.04 -0.03 -0.04 30 1 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.05 -0.14 -0.09 31 1 0.01 0.00 -0.01 -0.03 0.00 -0.03 0.07 -0.03 -0.05 32 1 0.01 -0.01 -0.01 0.09 -0.04 -0.05 0.03 0.00 -0.01 33 1 0.01 0.00 -0.01 -0.06 0.02 0.02 0.18 -0.08 -0.08 34 1 0.01 0.02 -0.01 -0.06 -0.01 -0.12 0.11 0.19 0.01 35 8 -0.02 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.07 0.07 36 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.04 0.00 37 6 -0.01 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 0.03 38 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.07 39 8 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.04 -0.03 40 1 -0.01 0.01 0.01 0.02 0.04 0.04 0.03 -0.03 0.01 41 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 42 6 0.10 -0.15 -0.10 -0.01 0.01 0.00 -0.01 0.02 0.00 43 6 -0.10 0.16 0.11 0.00 -0.01 -0.01 -0.01 0.01 -0.01 44 6 -0.10 0.15 0.10 0.01 0.00 0.00 0.00 0.02 0.01 45 1 0.23 -0.35 -0.22 -0.01 0.03 0.00 -0.02 0.05 0.01 46 6 0.10 -0.14 -0.10 -0.01 0.01 0.01 -0.01 0.01 0.01 47 1 -0.22 0.33 0.22 0.00 -0.01 -0.01 -0.02 0.02 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 49 1 -0.21 0.32 0.20 0.01 -0.01 -0.01 0.00 0.03 0.02 50 1 0.22 -0.33 -0.22 -0.02 0.01 0.02 -0.03 0.03 0.03 51 1 0.02 -0.02 -0.02 0.01 0.00 0.00 0.04 -0.04 -0.02 52 1 0.00 0.01 0.00 0.02 -0.03 -0.01 0.04 0.01 0.03 53 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 54 6 0.01 0.01 0.01 0.01 0.18 0.12 -0.02 -0.05 -0.04 55 6 0.00 -0.01 0.00 -0.02 -0.16 -0.12 0.00 0.04 0.01 56 6 0.00 -0.01 -0.01 -0.01 -0.15 -0.09 -0.01 0.02 0.02 57 1 0.01 0.02 0.01 0.01 0.38 0.26 -0.03 -0.10 -0.08 58 6 0.00 0.01 0.01 0.01 0.15 0.11 0.00 -0.04 -0.04 59 1 0.00 -0.02 0.00 -0.03 -0.38 -0.29 0.00 0.10 0.04 60 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 61 1 0.00 -0.01 -0.02 -0.03 -0.33 -0.22 -0.01 0.05 0.05 62 1 -0.01 0.01 0.01 0.03 0.31 0.22 0.01 -0.09 -0.07 63 1 0.00 0.00 -0.01 0.00 -0.05 -0.02 0.01 0.04 0.04 40 41 42 A A A Frequencies -- 456.1778 476.6696 486.4950 Red. masses -- 3.6385 3.3770 3.6822 Frc consts -- 0.4461 0.4521 0.5135 IR Inten -- 28.4184 12.4095 23.4076 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 -0.07 0.00 -0.03 0.04 0.01 -0.02 2 8 0.09 0.05 -0.08 -0.05 0.04 -0.04 0.02 -0.01 -0.04 3 6 0.02 -0.04 0.00 0.02 -0.04 -0.05 0.00 0.02 0.00 4 8 0.05 -0.04 0.14 0.01 -0.05 0.00 0.00 0.02 0.02 5 6 0.02 0.03 0.02 0.06 0.01 0.12 0.04 0.04 0.05 6 8 -0.05 -0.06 0.04 0.17 0.04 0.05 0.02 -0.02 0.04 7 6 -0.01 -0.02 -0.01 -0.08 0.10 0.07 -0.02 0.03 0.00 8 8 0.02 0.03 0.07 -0.12 -0.01 -0.08 -0.03 0.02 0.02 9 6 -0.12 -0.05 0.00 0.02 -0.02 0.01 -0.08 -0.04 -0.01 10 8 -0.06 -0.09 -0.04 0.04 -0.04 -0.06 -0.04 -0.06 -0.02 11 6 -0.08 -0.05 0.03 -0.01 -0.03 0.03 0.00 -0.02 0.03 12 6 -0.02 0.00 -0.03 -0.04 0.02 0.01 -0.01 0.03 0.01 13 6 0.11 0.04 0.07 0.00 0.02 0.03 -0.01 0.00 0.02 14 6 -0.02 0.01 0.09 0.09 -0.04 -0.12 0.01 -0.02 0.01 15 6 0.04 0.02 -0.02 -0.06 0.01 0.05 -0.01 0.00 0.00 16 6 -0.01 -0.01 -0.02 0.00 -0.05 0.06 0.01 -0.03 0.02 17 1 -0.03 0.00 -0.07 -0.09 0.03 0.00 0.04 -0.02 -0.05 18 1 0.09 0.03 -0.04 -0.11 -0.03 -0.02 0.09 0.04 -0.02 19 1 0.02 0.02 0.02 0.00 -0.09 0.24 0.03 0.02 0.09 20 1 -0.03 0.01 -0.12 -0.02 0.07 0.03 -0.01 0.04 -0.10 21 1 -0.16 0.15 -0.09 0.15 -0.15 0.18 -0.07 0.01 -0.02 22 1 -0.26 -0.07 0.16 0.07 -0.03 -0.20 -0.13 -0.05 0.00 23 1 -0.11 -0.03 -0.23 0.00 -0.03 -0.05 0.01 -0.03 -0.01 24 1 -0.23 -0.12 -0.05 -0.03 -0.08 0.06 -0.01 -0.05 0.05 25 1 -0.22 -0.15 0.27 -0.02 -0.07 0.03 0.00 -0.03 0.02 26 1 -0.12 0.05 -0.02 -0.08 0.04 0.01 0.01 0.02 -0.02 27 1 0.05 -0.11 -0.19 -0.02 -0.02 -0.05 0.00 0.04 0.00 28 1 -0.15 0.04 -0.03 -0.09 0.04 0.01 -0.02 0.07 0.02 29 1 0.16 0.14 -0.02 -0.30 -0.13 0.05 -0.01 0.03 0.00 30 1 -0.02 -0.09 -0.11 0.07 0.27 0.25 0.00 0.02 0.01 31 1 0.08 0.01 -0.13 -0.22 -0.01 0.16 -0.04 -0.01 -0.03 32 1 0.02 -0.13 -0.04 -0.06 0.18 0.09 -0.02 -0.02 0.02 33 1 -0.01 0.03 -0.09 -0.07 -0.05 0.21 0.01 -0.03 0.01 34 1 -0.02 0.05 -0.08 0.00 -0.28 0.17 0.02 -0.04 0.04 35 8 -0.05 0.07 -0.08 -0.04 -0.01 -0.03 -0.05 0.00 -0.05 36 6 -0.06 0.08 -0.02 -0.04 0.03 -0.03 0.12 0.00 0.16 37 6 -0.06 0.03 -0.04 -0.04 0.02 -0.02 0.12 -0.10 0.07 38 6 0.05 0.05 -0.06 0.08 0.00 -0.03 0.05 0.06 -0.03 39 8 0.06 0.03 -0.06 0.05 0.05 -0.05 0.06 0.00 -0.07 40 1 -0.09 0.03 -0.04 -0.07 0.00 -0.04 0.20 0.16 0.26 41 6 -0.02 0.06 0.06 -0.01 0.02 0.03 0.02 -0.05 -0.10 42 6 0.01 -0.03 0.01 0.01 -0.01 0.02 -0.04 0.03 -0.07 43 6 0.03 -0.02 0.02 0.02 0.00 0.01 -0.06 0.01 -0.04 44 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.04 0.02 45 1 0.04 -0.11 0.00 0.02 -0.04 0.01 -0.06 0.12 -0.06 46 6 0.03 -0.02 -0.02 0.02 0.00 -0.01 -0.04 0.00 0.04 47 1 0.07 -0.06 -0.01 0.04 -0.01 0.00 -0.14 0.05 0.00 48 6 -0.04 0.04 0.03 -0.01 0.02 0.00 0.03 -0.07 0.00 49 1 0.03 -0.10 -0.05 0.01 -0.05 -0.02 -0.01 0.15 0.07 50 1 0.07 -0.05 -0.07 0.04 -0.02 -0.04 -0.10 0.03 0.11 51 1 -0.08 0.09 0.04 -0.03 0.04 0.01 0.07 -0.11 -0.01 52 1 -0.13 0.03 -0.02 -0.08 0.03 0.00 0.25 -0.27 -0.13 53 6 0.02 -0.03 0.02 0.01 -0.02 0.01 -0.03 0.18 0.07 54 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.06 0.01 -0.04 55 6 0.02 -0.02 0.03 0.01 -0.01 0.02 -0.04 0.04 -0.05 56 6 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.03 -0.08 -0.02 57 1 0.06 0.01 0.02 0.03 -0.01 0.00 -0.13 -0.12 -0.12 58 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.06 -0.06 59 1 0.01 -0.04 0.04 0.01 0.00 0.04 -0.03 -0.09 -0.19 60 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.07 0.09 61 1 0.02 0.03 -0.03 0.01 0.02 -0.01 -0.06 -0.23 -0.08 62 1 -0.04 0.01 0.02 -0.02 0.01 0.02 0.05 -0.22 -0.18 63 1 -0.01 0.00 -0.04 -0.01 0.00 -0.02 0.03 0.13 0.16 43 44 45 A A A Frequencies -- 505.7076 516.0739 521.8301 Red. masses -- 3.4127 3.6491 3.5722 Frc consts -- 0.5142 0.5726 0.5731 IR Inten -- 19.5680 1.9970 20.4305 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.08 0.01 0.01 0.10 0.01 0.00 2 8 0.01 -0.01 -0.04 0.01 -0.04 -0.10 0.02 -0.05 -0.08 3 6 0.01 0.02 -0.02 0.03 0.04 -0.04 0.02 0.05 -0.01 4 8 0.01 0.02 -0.02 0.02 0.06 -0.08 0.01 0.09 -0.09 5 6 0.00 -0.02 0.02 -0.03 -0.07 0.01 -0.01 -0.04 -0.01 6 8 0.00 -0.05 0.00 -0.01 -0.11 -0.03 0.01 0.11 0.06 7 6 -0.02 -0.02 0.00 -0.05 -0.08 -0.01 -0.03 0.00 -0.02 8 8 -0.04 -0.03 0.00 -0.07 -0.08 -0.01 0.09 0.11 0.02 9 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.06 0.00 -0.05 10 8 0.01 -0.03 -0.03 0.04 -0.03 -0.05 -0.01 -0.03 -0.05 11 6 0.01 -0.03 0.05 0.02 -0.07 0.10 0.02 -0.06 0.08 12 6 -0.03 0.05 0.02 -0.07 0.11 0.05 -0.06 0.11 0.06 13 6 -0.03 0.01 0.03 -0.08 0.01 0.06 -0.10 0.01 0.05 14 6 0.01 0.04 0.00 0.03 0.11 -0.01 -0.04 -0.11 0.04 15 6 0.04 0.02 0.03 0.12 0.05 0.08 -0.11 -0.06 -0.08 16 6 -0.03 0.04 -0.02 -0.08 0.12 -0.03 0.08 -0.14 0.04 17 1 0.04 0.02 0.02 0.11 0.06 0.09 0.13 0.03 0.04 18 1 0.05 -0.04 0.01 0.09 -0.10 0.04 0.15 -0.03 0.03 19 1 0.00 -0.03 0.04 0.00 -0.06 0.03 -0.05 -0.03 -0.06 20 1 -0.01 -0.02 -0.01 -0.02 -0.10 0.03 -0.15 0.05 -0.04 21 1 0.00 0.04 0.00 0.01 0.11 -0.03 -0.07 0.12 -0.09 22 1 -0.04 -0.02 0.01 -0.06 0.00 0.06 -0.14 -0.02 0.04 23 1 0.04 -0.05 0.02 0.09 -0.10 0.07 0.10 -0.09 0.08 24 1 0.02 -0.08 0.12 0.06 -0.16 0.26 0.08 -0.14 0.25 25 1 0.04 -0.04 -0.01 0.10 -0.07 -0.05 0.12 -0.05 -0.09 26 1 0.00 0.04 -0.02 0.02 0.08 -0.05 0.05 0.06 -0.05 27 1 -0.03 0.07 0.01 -0.06 0.17 0.04 -0.07 0.19 0.08 28 1 -0.06 0.11 0.05 -0.11 0.25 0.10 -0.07 0.23 0.11 29 1 0.03 -0.03 0.03 0.08 -0.11 0.07 -0.04 0.14 -0.07 30 1 0.04 -0.01 0.04 0.11 -0.04 0.10 -0.12 0.02 -0.13 31 1 0.09 0.05 0.07 0.27 0.13 0.20 -0.28 -0.14 -0.23 32 1 -0.07 0.00 -0.02 -0.09 0.08 -0.04 0.11 -0.11 0.04 33 1 -0.08 0.11 -0.05 -0.20 0.27 -0.04 0.21 -0.29 0.05 34 1 -0.04 -0.01 -0.01 -0.13 -0.01 -0.06 0.13 0.02 0.05 35 8 -0.03 0.00 -0.01 0.04 0.00 0.03 0.01 -0.04 0.04 36 6 0.08 -0.05 0.13 -0.04 0.03 -0.06 -0.03 -0.01 -0.03 37 6 0.08 -0.03 0.17 -0.03 0.02 -0.08 -0.03 0.02 -0.01 38 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 0.02 39 8 0.04 -0.01 0.00 0.01 0.00 0.05 -0.01 -0.01 0.02 40 1 0.24 -0.12 0.01 -0.11 0.05 -0.02 -0.05 -0.03 -0.04 41 6 -0.08 0.07 0.00 0.04 -0.03 0.00 0.00 -0.01 0.01 42 6 -0.02 0.02 -0.06 0.01 -0.01 0.02 0.01 0.00 0.02 43 6 -0.05 0.01 -0.06 0.02 -0.01 0.03 0.01 0.00 0.00 44 6 0.04 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 45 1 0.05 -0.02 -0.14 -0.02 0.01 0.06 0.01 0.00 0.02 46 6 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 47 1 -0.04 -0.06 -0.10 0.02 0.02 0.04 0.02 0.01 0.00 48 6 0.00 0.04 0.04 0.00 -0.02 -0.02 0.01 0.01 -0.01 49 1 0.13 -0.06 -0.06 -0.06 0.02 0.02 -0.01 -0.01 0.00 50 1 0.03 -0.15 -0.02 -0.01 0.07 0.01 0.00 0.01 -0.01 51 1 0.00 0.06 0.08 0.00 -0.02 -0.03 0.01 0.02 -0.01 52 1 0.20 0.18 0.31 -0.09 -0.06 -0.13 -0.06 0.03 0.01 53 6 -0.07 -0.15 -0.14 0.03 0.05 0.05 0.00 -0.03 -0.01 54 6 -0.06 0.03 -0.05 0.03 -0.01 0.03 0.01 0.00 0.00 55 6 -0.02 0.04 -0.04 0.01 -0.01 0.02 0.01 -0.01 0.01 56 6 -0.01 0.08 0.06 0.01 -0.03 -0.02 0.00 0.01 0.00 57 1 -0.07 0.16 0.05 0.03 -0.06 -0.01 0.03 0.01 0.01 58 6 0.04 0.07 0.04 -0.02 -0.03 -0.02 0.00 0.01 0.01 59 1 0.02 0.25 0.03 -0.01 -0.10 0.00 0.01 0.00 0.02 60 6 0.03 -0.11 -0.07 -0.02 0.04 0.03 0.00 -0.01 -0.02 61 1 -0.02 0.21 0.23 0.01 -0.07 -0.09 0.01 0.04 0.01 62 1 0.09 0.25 0.15 -0.04 -0.10 -0.06 -0.01 0.03 0.02 63 1 0.04 -0.18 -0.10 -0.02 0.06 0.04 0.00 -0.01 -0.02 46 47 48 A A A Frequencies -- 537.3380 554.4623 570.2618 Red. masses -- 3.8537 5.2437 5.6157 Frc consts -- 0.6556 0.9498 1.0760 IR Inten -- 75.1963 93.4789 11.8807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 0.12 0.08 0.05 2 8 0.00 0.01 -0.02 0.00 0.01 -0.02 0.02 -0.03 0.06 3 6 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.02 0.08 0.07 4 8 0.02 -0.02 0.00 0.04 -0.02 -0.03 -0.13 0.07 0.09 5 6 0.01 0.05 0.02 -0.04 -0.03 -0.01 0.03 -0.12 -0.04 6 8 0.01 -0.01 0.01 0.01 0.05 -0.01 -0.01 -0.01 0.03 7 6 0.02 0.02 -0.01 -0.02 -0.04 0.01 -0.04 0.01 0.01 8 8 0.01 0.01 0.01 0.04 0.01 -0.01 -0.06 0.00 0.00 9 6 0.00 0.00 -0.01 0.04 0.02 0.01 -0.07 -0.06 0.02 10 8 0.00 -0.01 -0.03 0.02 0.03 -0.03 -0.01 -0.09 0.09 11 6 -0.01 -0.01 0.02 0.00 -0.02 0.05 0.02 0.06 -0.16 12 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.04 13 6 0.02 0.00 0.02 0.03 0.00 0.04 -0.11 0.01 -0.11 14 6 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.00 15 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 16 6 0.00 -0.02 0.00 0.02 -0.03 0.00 -0.02 0.04 -0.01 17 1 -0.03 0.00 0.00 -0.04 0.01 0.03 0.16 0.01 -0.03 18 1 -0.04 -0.02 -0.01 -0.07 -0.09 0.00 0.19 0.18 0.03 19 1 0.05 0.06 0.04 -0.02 -0.01 -0.04 -0.15 -0.22 -0.06 20 1 0.03 0.02 -0.05 -0.05 -0.03 0.08 -0.08 0.02 0.01 21 1 0.00 0.02 -0.02 0.05 0.02 0.02 -0.07 -0.05 0.02 22 1 -0.02 0.00 0.00 0.06 0.03 0.02 -0.13 -0.09 -0.02 23 1 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 0.05 -0.03 24 1 -0.02 -0.02 0.01 -0.02 -0.04 0.05 0.06 0.09 -0.14 25 1 -0.02 -0.03 0.05 -0.02 -0.05 0.07 0.08 0.14 -0.26 26 1 -0.02 0.01 -0.01 -0.05 0.02 -0.02 0.11 -0.05 0.08 27 1 0.02 -0.03 -0.05 0.02 -0.04 -0.08 -0.10 0.15 0.28 28 1 -0.04 0.02 0.00 -0.08 0.04 0.00 0.22 -0.11 0.01 29 1 0.01 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.00 30 1 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 -0.05 0.00 31 1 -0.02 0.00 -0.02 -0.06 -0.02 -0.02 0.04 0.01 0.02 32 1 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 33 1 -0.01 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.03 0.00 34 1 0.00 -0.02 0.00 0.03 -0.01 0.02 -0.01 0.05 0.00 35 8 -0.03 0.04 0.02 0.00 0.07 -0.05 0.02 -0.11 0.10 36 6 0.03 0.16 0.03 0.19 0.04 -0.10 0.05 0.06 -0.06 37 6 0.04 0.13 -0.03 0.20 0.02 -0.09 0.04 0.09 -0.05 38 6 0.00 0.04 0.01 -0.07 -0.02 0.03 0.18 -0.11 -0.14 39 8 0.00 -0.06 -0.01 -0.04 -0.01 0.10 0.08 0.11 -0.18 40 1 -0.04 0.18 0.07 0.24 -0.02 -0.17 0.02 0.06 -0.05 41 6 0.16 -0.13 -0.13 0.01 0.21 0.03 0.03 0.07 0.00 42 6 -0.02 -0.02 -0.04 -0.08 0.03 -0.05 -0.03 0.01 -0.02 43 6 0.03 -0.04 0.03 0.01 0.00 0.08 0.02 -0.01 0.04 44 6 -0.10 0.07 0.03 -0.04 -0.07 -0.08 -0.03 -0.02 -0.03 45 1 -0.16 0.12 0.11 -0.01 -0.20 -0.08 -0.03 -0.06 0.01 46 6 -0.06 0.05 0.09 0.04 -0.10 0.04 0.02 -0.03 0.03 47 1 -0.14 0.10 0.13 -0.02 -0.19 -0.03 -0.01 -0.05 0.02 48 6 0.01 -0.17 -0.05 -0.17 -0.04 0.10 -0.07 -0.03 0.03 49 1 -0.19 0.30 0.17 0.17 -0.18 -0.16 0.04 -0.04 -0.05 50 1 -0.17 0.30 0.19 0.18 -0.20 -0.13 0.06 -0.02 -0.03 51 1 0.04 -0.22 -0.08 -0.17 -0.03 0.10 -0.07 -0.03 0.03 52 1 -0.02 0.15 0.00 0.23 0.11 -0.03 0.01 0.13 0.00 53 6 0.05 -0.11 -0.11 0.10 0.09 -0.06 0.06 -0.01 -0.05 54 6 0.03 -0.05 0.03 0.03 -0.03 0.06 0.03 -0.04 0.03 55 6 -0.03 -0.01 -0.02 -0.09 0.05 -0.05 -0.02 0.01 -0.02 56 6 0.01 0.04 0.08 0.01 -0.08 0.07 0.01 -0.01 0.04 57 1 -0.01 0.05 0.11 -0.12 -0.07 0.05 -0.02 -0.02 0.06 58 6 -0.05 0.07 0.04 -0.09 0.00 -0.03 -0.04 0.03 -0.01 59 1 -0.05 0.06 0.12 -0.12 -0.02 0.01 -0.04 0.00 0.06 60 6 -0.08 -0.10 -0.01 -0.14 -0.04 0.12 -0.07 -0.04 0.03 61 1 0.05 0.21 0.12 0.05 -0.07 -0.05 0.04 0.07 0.02 62 1 0.00 0.21 0.13 0.04 -0.04 -0.09 0.00 0.06 0.01 63 1 -0.08 -0.15 -0.05 -0.14 -0.02 0.13 -0.07 -0.05 0.02 49 50 51 A A A Frequencies -- 614.5080 624.2567 634.6276 Red. masses -- 5.3129 5.6048 6.4135 Frc consts -- 1.1820 1.2869 1.5219 IR Inten -- 41.6013 26.5406 0.5246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.07 0.02 0.02 0.00 0.00 0.00 2 8 0.02 -0.02 -0.05 0.05 0.01 0.07 0.00 0.00 0.00 3 6 -0.07 0.00 0.02 0.03 0.04 -0.11 0.00 0.00 0.00 4 8 0.11 0.07 -0.11 -0.12 -0.05 0.16 0.00 0.00 0.00 5 6 -0.03 -0.10 -0.06 -0.13 -0.17 -0.02 0.01 0.01 0.01 6 8 -0.02 0.09 -0.05 0.02 0.09 -0.01 0.00 -0.01 0.01 7 6 -0.01 -0.09 0.14 -0.15 -0.19 0.07 0.01 0.01 -0.01 8 8 0.07 0.01 -0.06 0.06 0.03 -0.04 0.00 0.00 0.00 9 6 -0.02 -0.11 0.30 0.05 -0.04 0.07 0.00 0.01 -0.01 10 8 -0.14 0.08 0.13 0.13 -0.09 -0.12 0.00 0.00 0.00 11 6 0.00 -0.04 0.12 0.00 0.04 -0.10 0.00 0.00 0.00 12 6 0.03 -0.02 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 6 0.06 -0.02 0.06 -0.01 0.03 -0.04 0.00 0.00 0.00 14 6 -0.01 0.01 -0.10 0.03 -0.01 -0.06 0.00 0.00 0.00 15 6 -0.06 -0.06 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 16 6 -0.02 0.09 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.07 -0.06 0.17 0.11 0.17 -0.01 0.00 0.00 18 1 0.05 -0.02 -0.02 -0.08 -0.12 0.05 0.00 0.00 0.00 19 1 -0.12 -0.09 -0.18 -0.10 -0.11 -0.11 0.01 0.01 0.01 20 1 -0.08 -0.08 0.22 -0.32 -0.15 0.23 0.01 0.00 -0.01 21 1 -0.02 -0.28 0.35 0.16 0.23 0.11 0.00 0.01 -0.02 22 1 0.16 -0.06 0.23 -0.08 -0.06 0.25 0.00 0.01 -0.01 23 1 -0.01 -0.04 0.10 -0.01 0.05 -0.13 0.00 0.00 0.00 24 1 -0.01 -0.04 0.11 -0.02 0.04 -0.14 0.00 0.00 0.00 25 1 -0.02 -0.07 0.15 -0.02 0.04 -0.07 0.00 0.00 0.00 26 1 0.02 -0.01 -0.10 -0.01 0.01 0.08 0.00 0.00 0.00 27 1 0.08 -0.06 -0.15 -0.05 0.04 0.11 0.00 0.00 0.00 28 1 -0.08 0.08 0.00 0.09 -0.09 -0.01 0.00 0.00 0.00 29 1 -0.12 -0.17 -0.05 -0.07 -0.06 -0.01 0.00 0.00 0.00 30 1 -0.04 -0.05 0.00 0.01 0.05 0.02 0.00 0.00 0.00 31 1 -0.02 -0.03 0.05 -0.07 -0.03 0.02 0.00 0.00 0.00 32 1 -0.02 0.20 -0.01 -0.01 0.07 0.01 0.01 0.00 0.00 33 1 0.03 0.02 0.03 0.02 -0.03 0.04 0.00 0.00 0.00 34 1 0.00 0.10 0.01 0.02 -0.04 0.03 0.00 0.01 -0.01 35 8 0.02 0.06 0.01 0.03 0.22 -0.07 0.00 -0.01 -0.01 36 6 0.00 0.03 0.02 -0.01 0.04 0.05 0.03 -0.01 -0.01 37 6 -0.02 0.00 0.02 -0.02 -0.04 0.04 0.01 -0.03 0.02 38 6 0.03 -0.02 -0.13 -0.08 0.03 -0.04 0.00 0.00 0.01 39 8 0.07 0.06 -0.09 0.03 0.00 0.10 -0.01 0.00 0.01 40 1 0.00 0.07 0.05 0.03 0.06 0.05 0.08 0.00 -0.02 41 6 0.02 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.03 -0.05 42 6 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.13 -0.05 -0.05 43 6 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.03 0.09 -0.09 44 6 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.03 -0.09 0.11 45 1 -0.02 0.01 0.01 -0.03 0.02 0.00 -0.10 -0.02 -0.10 46 6 0.00 0.01 0.02 0.00 0.02 0.02 0.14 0.05 0.07 47 1 -0.01 0.01 0.01 -0.02 0.02 0.00 -0.04 0.04 -0.11 48 6 0.00 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.02 0.06 49 1 -0.03 0.05 0.03 -0.05 0.08 0.07 0.06 -0.06 0.12 50 1 -0.02 0.05 0.03 -0.04 0.09 0.07 0.13 0.00 0.09 51 1 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.07 0.01 -0.10 52 1 -0.03 -0.03 0.00 -0.02 -0.09 0.00 -0.02 -0.02 0.04 53 6 -0.01 -0.01 0.01 -0.05 -0.01 0.03 0.07 -0.06 0.08 54 6 -0.01 0.00 -0.01 -0.03 0.02 -0.03 -0.06 -0.15 0.22 55 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.28 -0.02 -0.01 56 6 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.32 0.03 -0.01 57 1 0.00 0.01 0.00 0.00 0.01 -0.04 0.08 -0.15 0.19 58 6 0.01 0.00 0.00 0.03 -0.01 0.02 0.05 0.18 -0.26 59 1 0.02 -0.01 -0.01 0.03 0.00 -0.04 0.23 -0.11 0.09 60 6 0.01 0.00 -0.02 0.04 0.02 -0.03 -0.07 0.06 -0.08 61 1 -0.02 0.02 0.02 -0.04 -0.02 0.02 -0.28 0.09 -0.12 62 1 -0.01 0.01 0.01 -0.02 -0.03 0.01 -0.10 0.16 -0.24 63 1 0.02 -0.01 -0.01 0.04 0.00 -0.04 0.17 -0.13 0.14 52 53 54 A A A Frequencies -- 639.1226 651.8237 659.1526 Red. masses -- 6.4123 4.4159 5.6323 Frc consts -- 1.5432 1.1054 1.4418 IR Inten -- 0.5575 8.8778 1.8275 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 0.00 3 6 0.00 0.00 -0.01 0.05 -0.04 -0.02 -0.02 0.03 -0.03 4 8 -0.01 0.00 0.01 -0.03 -0.06 0.01 -0.01 0.02 0.02 5 6 0.00 0.00 0.01 0.09 0.07 0.14 -0.05 -0.02 -0.06 6 8 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 0.03 -0.06 7 6 0.00 -0.01 0.01 0.10 -0.07 0.01 -0.05 0.00 0.03 8 8 0.01 0.00 0.00 0.12 0.03 -0.07 -0.03 -0.01 0.02 9 6 0.00 -0.01 0.01 0.03 -0.07 0.07 -0.01 -0.01 0.03 10 8 0.00 0.00 -0.01 0.00 -0.01 -0.11 0.00 -0.01 0.02 11 6 0.00 0.00 -0.01 0.01 0.02 -0.06 0.00 0.00 0.02 12 6 0.00 0.00 0.00 -0.04 0.05 0.04 0.02 -0.02 -0.02 13 6 0.00 0.01 0.00 -0.02 0.03 -0.01 0.02 -0.01 0.01 14 6 0.00 0.00 -0.01 -0.09 0.04 -0.07 0.04 -0.02 0.01 15 6 -0.01 -0.01 0.00 -0.13 -0.14 -0.07 0.05 0.05 0.03 16 6 0.00 0.01 0.00 -0.07 0.23 -0.04 0.03 -0.09 0.01 17 1 0.01 0.00 0.01 0.00 -0.02 -0.02 0.04 0.03 0.05 18 1 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.04 0.01 19 1 0.01 0.01 0.00 0.17 0.15 0.08 -0.07 -0.03 -0.04 20 1 -0.01 -0.01 0.01 0.12 -0.05 -0.12 -0.07 0.00 0.07 21 1 0.01 0.01 0.01 0.03 0.10 0.03 0.01 -0.02 0.06 22 1 0.00 -0.01 0.03 -0.01 -0.06 0.23 -0.01 -0.01 0.00 23 1 0.00 0.00 -0.02 0.02 0.01 -0.08 -0.01 0.00 0.02 24 1 0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 25 1 0.00 0.00 -0.01 0.03 0.01 -0.10 -0.02 -0.01 0.05 26 1 -0.01 0.01 0.01 -0.06 0.05 0.07 0.03 -0.03 -0.03 27 1 0.00 0.00 0.01 -0.06 0.05 0.07 0.03 -0.02 -0.02 28 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.02 -0.02 29 1 -0.01 -0.01 0.00 -0.17 -0.27 -0.09 0.05 0.09 0.03 30 1 -0.01 -0.01 0.00 -0.16 -0.26 -0.08 0.07 0.12 0.04 31 1 0.00 -0.01 0.00 0.01 -0.08 0.02 -0.01 0.03 0.00 32 1 0.00 0.01 0.00 -0.06 0.36 -0.03 0.03 -0.12 0.01 33 1 0.00 0.00 0.00 0.00 0.12 0.02 0.00 -0.05 0.00 34 1 0.00 0.01 0.00 -0.04 0.31 -0.02 0.02 -0.13 0.01 35 8 -0.01 0.01 0.00 -0.04 -0.05 0.00 0.00 0.06 0.01 36 6 0.03 -0.01 0.05 -0.02 -0.03 0.03 -0.06 -0.09 0.16 37 6 0.04 -0.03 0.04 0.02 0.03 -0.04 0.05 0.11 -0.10 38 6 0.00 0.01 0.00 0.04 0.05 0.09 -0.04 0.01 -0.06 39 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.03 -0.01 -0.01 40 1 0.06 -0.01 0.05 -0.06 -0.05 0.03 -0.20 -0.08 0.21 41 6 0.06 -0.02 0.10 -0.05 -0.03 0.01 -0.15 -0.12 0.04 42 6 0.24 0.11 0.08 0.00 0.00 0.03 0.02 -0.02 0.09 43 6 -0.06 -0.18 0.21 -0.04 0.02 -0.04 -0.13 0.02 -0.14 44 6 0.05 0.20 -0.25 0.02 -0.02 0.03 0.08 -0.03 0.11 45 1 0.19 0.00 0.18 0.03 0.03 -0.02 0.11 0.11 -0.06 46 6 -0.27 -0.11 -0.11 -0.01 0.00 -0.03 -0.09 0.01 -0.12 47 1 0.06 -0.11 0.23 0.00 0.03 -0.04 -0.01 0.08 -0.12 48 6 -0.07 0.02 -0.10 0.04 0.05 -0.01 0.14 0.14 -0.04 49 1 -0.06 0.13 -0.28 0.00 -0.06 0.01 -0.05 -0.12 0.07 50 1 -0.22 -0.02 -0.21 -0.02 -0.07 0.00 -0.17 -0.17 0.03 51 1 0.13 -0.05 0.23 0.04 0.04 -0.01 0.15 0.13 -0.02 52 1 0.07 -0.03 0.03 0.05 0.06 -0.03 0.19 0.18 -0.09 53 6 0.03 -0.03 0.03 0.05 0.01 -0.03 0.15 0.05 -0.08 54 6 -0.03 -0.07 0.11 0.05 -0.02 0.02 0.13 -0.08 0.10 55 6 0.13 0.00 -0.01 -0.02 0.02 -0.02 -0.02 0.04 -0.06 56 6 -0.16 0.01 0.00 0.04 -0.03 0.02 0.08 -0.05 0.07 57 1 0.03 -0.07 0.09 0.01 0.00 0.05 0.02 -0.08 0.12 58 6 0.03 0.09 -0.13 -0.03 0.01 -0.03 -0.08 0.07 -0.09 59 1 0.11 -0.05 0.03 -0.04 0.02 0.05 -0.09 -0.05 0.11 60 6 -0.04 0.03 -0.04 -0.05 -0.01 0.04 -0.15 -0.05 0.08 61 1 -0.14 0.04 -0.05 0.06 0.02 -0.03 0.17 0.07 -0.10 62 1 -0.04 0.09 -0.12 0.02 0.02 -0.03 0.06 0.09 -0.10 63 1 0.09 -0.07 0.08 -0.05 0.02 0.05 -0.14 -0.05 0.09 55 56 57 A A A Frequencies -- 672.0457 705.8490 716.3400 Red. masses -- 4.7350 1.8586 1.8280 Frc consts -- 1.2600 0.5456 0.5527 IR Inten -- 6.2861 67.5334 86.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.19 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 2 8 0.19 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.14 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 4 8 -0.04 -0.10 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 -0.02 0.10 -0.04 0.00 0.00 0.00 0.01 -0.03 0.00 6 8 -0.02 0.01 -0.10 0.00 0.00 0.00 0.01 0.00 0.03 7 6 0.03 0.06 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 0.10 0.00 0.00 0.00 0.00 0.02 -0.03 10 8 -0.08 0.04 0.03 0.00 0.00 0.00 0.00 0.01 0.02 11 6 0.04 0.06 -0.16 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.16 0.18 0.15 0.00 0.00 0.00 -0.01 0.01 0.01 13 6 0.01 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 6 0.04 0.05 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.02 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 17 1 0.00 -0.16 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 18 1 0.01 -0.20 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 19 1 -0.01 0.10 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 20 1 0.09 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 21 1 -0.02 -0.16 0.13 0.00 0.00 0.00 -0.01 -0.02 -0.03 22 1 0.07 -0.02 0.01 0.00 0.00 0.02 0.01 0.02 -0.05 23 1 0.10 0.03 -0.35 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 -0.23 0.22 0.22 0.00 0.00 0.00 -0.01 0.01 0.01 27 1 -0.17 0.17 0.17 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.15 0.14 0.13 0.00 0.00 0.00 -0.01 0.01 0.01 29 1 0.04 0.07 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 30 1 0.06 0.09 0.03 0.00 -0.01 0.00 -0.01 -0.02 -0.01 31 1 0.01 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.10 0.01 -0.03 0.01 0.01 -0.01 0.01 0.00 33 1 0.00 -0.04 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 34 1 0.02 -0.10 0.00 0.01 0.00 0.01 0.00 0.01 0.00 35 8 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 36 6 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 37 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 38 6 -0.04 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 39 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 -0.03 0.00 0.03 0.02 0.01 0.00 0.00 41 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.06 0.07 0.05 42 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.05 -0.03 43 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.06 -0.05 44 6 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.10 0.07 45 1 0.00 -0.01 -0.01 -0.02 0.03 0.02 0.26 -0.39 -0.23 46 6 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.08 0.10 0.06 47 1 0.01 -0.01 0.00 -0.02 0.03 0.02 0.24 -0.36 -0.25 48 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.05 -0.04 49 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.08 -0.12 -0.07 50 1 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.06 -0.11 -0.06 51 1 0.00 -0.01 -0.01 -0.02 0.04 0.02 0.29 -0.42 -0.28 52 1 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.02 0.03 0.01 53 6 0.00 0.00 0.00 0.01 0.09 0.06 0.00 0.01 0.00 54 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.12 0.08 0.00 0.01 0.01 57 1 0.00 -0.01 -0.01 -0.04 -0.42 -0.30 0.00 -0.05 -0.04 58 6 0.00 0.00 0.00 0.01 0.11 0.09 0.00 0.01 0.01 59 1 0.00 -0.01 -0.01 -0.03 -0.42 -0.31 0.00 -0.05 -0.04 60 6 0.00 0.00 0.00 0.00 -0.06 -0.04 0.00 0.00 0.00 61 1 0.00 -0.01 0.00 -0.01 -0.11 -0.08 0.00 -0.03 -0.03 62 1 0.00 0.00 0.00 -0.01 -0.13 -0.08 0.00 -0.04 -0.03 63 1 0.00 -0.01 -0.01 -0.04 -0.47 -0.34 -0.01 -0.06 -0.04 58 59 60 A A A Frequencies -- 726.0383 773.5587 788.6753 Red. masses -- 4.6794 1.6240 2.0441 Frc consts -- 1.4533 0.5726 0.7491 IR Inten -- 35.9682 12.9857 94.4722 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 2 8 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 3 6 0.01 0.06 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.03 4 8 -0.04 0.08 0.07 0.00 0.00 0.00 -0.01 0.02 0.01 5 6 -0.05 0.23 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 8 -0.04 0.02 -0.18 0.00 0.00 -0.01 0.00 0.00 0.03 7 6 0.02 0.01 0.08 0.01 0.01 0.01 0.00 0.00 -0.01 8 8 -0.01 0.01 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 9 6 0.01 -0.13 0.19 0.00 -0.01 0.01 0.00 0.01 -0.01 10 8 -0.01 -0.06 -0.15 -0.01 0.00 -0.01 0.00 0.00 0.02 11 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 14 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.17 0.16 0.13 0.01 0.01 0.00 0.01 0.01 0.04 18 1 -0.03 -0.02 0.04 0.01 0.02 0.00 -0.06 -0.08 -0.01 19 1 0.03 0.26 0.05 -0.01 0.00 0.00 0.01 -0.01 0.01 20 1 0.08 0.02 -0.10 0.02 0.01 -0.01 0.00 0.00 0.00 21 1 0.07 0.14 0.18 0.00 0.00 0.01 -0.02 -0.02 -0.02 22 1 -0.10 -0.14 0.36 -0.01 -0.01 0.02 0.00 0.00 -0.04 23 1 -0.03 -0.01 0.12 0.00 0.00 0.01 0.00 0.00 -0.01 24 1 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 25 1 -0.02 0.01 0.06 0.00 0.00 -0.01 -0.01 -0.01 0.02 26 1 0.12 -0.10 -0.07 0.01 -0.01 0.00 0.01 0.00 0.00 27 1 0.04 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 1 0.11 -0.07 -0.05 0.01 0.00 0.00 0.01 -0.01 0.00 29 1 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.06 0.09 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.05 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 33 1 0.02 -0.07 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 34 1 0.03 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 35 8 -0.01 -0.19 0.06 0.00 0.00 0.01 0.00 0.00 0.01 36 6 0.00 -0.02 -0.05 -0.01 0.01 0.01 -0.01 0.02 0.02 37 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.03 0.00 38 6 -0.07 0.06 0.03 0.01 -0.01 0.00 -0.02 0.01 -0.02 39 8 0.01 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 40 1 0.00 -0.04 -0.07 0.04 -0.11 -0.10 -0.04 0.03 0.05 41 6 0.00 0.03 0.01 -0.05 0.07 0.04 0.09 -0.12 -0.08 42 6 0.00 0.01 -0.01 0.03 -0.04 -0.03 -0.04 0.06 0.03 43 6 0.03 0.00 0.02 0.03 -0.04 -0.03 -0.03 0.06 0.04 44 6 -0.03 0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 45 1 0.09 -0.17 -0.09 -0.04 0.06 0.03 0.02 -0.04 -0.03 46 6 0.00 0.03 0.04 0.00 0.00 0.00 0.01 0.00 0.00 47 1 0.11 -0.15 -0.08 -0.04 0.06 0.04 0.02 -0.04 -0.02 48 6 -0.02 -0.02 0.01 0.03 -0.05 -0.03 -0.05 0.07 0.05 49 1 0.10 -0.10 -0.10 -0.15 0.24 0.14 0.22 -0.32 -0.21 50 1 0.12 -0.09 -0.09 -0.15 0.24 0.16 0.22 -0.32 -0.22 51 1 0.10 -0.20 -0.12 -0.13 0.19 0.13 0.19 -0.28 -0.18 52 1 -0.02 0.01 0.01 0.00 0.18 0.18 -0.02 0.06 0.03 53 6 0.00 0.00 0.00 -0.01 -0.10 -0.07 -0.01 -0.11 -0.07 54 6 0.00 0.00 0.00 0.02 0.06 0.05 0.00 0.05 0.03 55 6 0.00 0.00 0.00 0.00 0.07 0.03 0.01 0.05 0.05 56 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 57 1 0.00 0.00 -0.01 -0.01 -0.13 -0.09 0.00 -0.04 -0.04 58 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 59 1 0.00 0.01 0.00 -0.01 -0.08 -0.08 0.00 -0.05 -0.03 60 6 0.00 0.00 0.00 0.00 0.07 0.06 0.01 0.07 0.04 61 1 0.00 0.00 0.00 -0.01 -0.37 -0.28 -0.04 -0.28 -0.20 62 1 0.00 0.01 0.01 -0.01 -0.35 -0.26 -0.03 -0.29 -0.18 63 1 0.00 0.01 0.00 -0.03 -0.30 -0.20 -0.01 -0.22 -0.17 61 62 63 A A A Frequencies -- 797.3243 812.7880 831.2425 Red. masses -- 4.2485 6.8921 7.1039 Frc consts -- 1.5913 2.6826 2.8920 IR Inten -- 32.4033 25.8685 0.8687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.13 -0.01 -0.02 -0.01 -0.13 -0.18 -0.03 2 8 0.12 -0.03 0.04 0.00 -0.04 -0.01 -0.24 -0.23 -0.05 3 6 -0.11 0.07 -0.18 -0.03 0.01 0.00 0.02 0.02 0.06 4 8 -0.08 0.18 0.06 0.05 0.09 0.06 0.28 0.24 0.20 5 6 0.02 -0.03 0.02 0.12 -0.10 -0.11 -0.04 0.04 0.03 6 8 0.02 -0.02 0.14 0.24 0.00 -0.20 -0.08 0.01 0.03 7 6 0.08 0.07 -0.02 0.15 0.19 0.05 0.00 -0.02 0.01 8 8 0.01 -0.02 -0.02 -0.13 -0.01 0.25 0.02 0.00 -0.06 9 6 -0.02 0.01 -0.05 0.03 -0.04 0.04 0.05 0.01 0.00 10 8 0.00 -0.04 0.06 -0.06 -0.06 -0.10 0.02 -0.03 -0.06 11 6 0.01 0.00 0.04 0.00 0.01 -0.03 0.05 0.07 -0.21 12 6 0.04 -0.03 -0.03 -0.01 0.00 0.00 -0.06 0.06 0.08 13 6 0.05 0.04 0.02 -0.02 -0.01 0.00 0.04 -0.02 0.05 14 6 0.02 0.00 -0.01 -0.02 0.01 0.08 0.01 0.00 -0.04 15 6 -0.01 -0.02 -0.02 -0.13 -0.12 -0.05 0.04 0.04 0.01 16 6 0.00 0.03 -0.01 -0.04 0.13 -0.01 0.01 -0.04 0.00 17 1 0.09 0.09 0.25 0.02 -0.03 0.00 -0.02 -0.34 -0.19 18 1 -0.35 -0.52 -0.05 0.00 -0.03 0.00 0.00 0.01 -0.07 19 1 0.04 -0.04 0.08 0.02 -0.29 0.16 -0.06 0.06 -0.04 20 1 0.13 0.05 -0.05 0.17 0.20 -0.02 0.01 -0.03 0.04 21 1 -0.09 -0.06 -0.10 -0.04 0.13 -0.08 0.08 0.12 0.00 22 1 -0.06 -0.02 -0.12 -0.13 -0.08 0.16 -0.02 0.00 0.08 23 1 0.00 0.01 -0.03 0.00 0.01 0.01 -0.01 0.11 -0.23 24 1 -0.04 -0.03 0.02 0.01 0.03 -0.04 0.00 0.15 -0.37 25 1 -0.03 -0.04 0.12 0.01 0.03 -0.04 -0.02 0.09 -0.11 26 1 0.09 -0.05 -0.02 0.06 -0.03 -0.02 -0.05 0.06 0.04 27 1 0.02 0.01 0.02 -0.03 0.07 0.06 -0.05 0.09 0.05 28 1 0.11 -0.05 -0.04 0.03 0.02 0.02 -0.13 0.17 0.12 29 1 -0.07 -0.05 -0.02 -0.08 -0.03 -0.05 0.01 -0.01 0.01 30 1 0.01 0.01 0.03 -0.16 -0.14 -0.11 0.06 0.05 0.05 31 1 -0.02 -0.01 0.02 -0.19 -0.16 -0.13 0.07 0.06 0.05 32 1 -0.04 0.08 0.00 -0.03 0.05 -0.02 0.00 0.01 0.00 33 1 -0.04 0.07 0.01 -0.07 0.20 -0.07 0.03 -0.08 0.03 34 1 0.00 -0.04 0.02 -0.06 0.18 -0.07 0.02 -0.07 0.03 35 8 0.03 -0.06 0.04 0.02 0.13 -0.03 -0.01 0.00 -0.01 36 6 -0.01 -0.02 -0.02 0.02 0.03 0.01 0.01 0.01 0.00 37 6 -0.01 -0.01 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 38 6 -0.16 0.02 -0.09 0.00 -0.15 -0.04 0.03 -0.01 0.01 39 8 0.02 0.00 0.02 -0.10 -0.04 0.10 0.00 0.01 0.00 40 1 0.01 -0.05 -0.04 0.02 0.04 0.01 0.01 0.01 0.00 41 6 -0.03 0.05 0.03 0.02 -0.03 -0.02 0.00 0.00 0.00 42 6 0.01 -0.02 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 43 6 0.02 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 44 6 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 -0.01 0.01 45 1 -0.02 0.03 0.01 0.01 0.00 0.02 0.00 0.00 0.01 46 6 0.02 0.00 0.01 -0.03 -0.01 -0.02 -0.01 0.00 0.00 47 1 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 48 6 0.01 -0.03 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 49 1 -0.07 0.15 0.07 0.00 -0.09 -0.01 -0.01 0.00 0.01 50 1 -0.05 0.13 0.07 -0.01 -0.08 -0.03 -0.01 -0.01 0.00 51 1 -0.09 0.11 0.08 0.04 -0.04 -0.03 0.00 0.01 0.00 52 1 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.00 0.00 53 6 0.01 0.03 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 54 6 0.01 -0.02 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.00 56 6 0.01 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.01 0.02 0.00 0.03 0.00 0.00 -0.02 -0.02 58 6 0.00 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 59 1 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.02 0.02 60 6 -0.01 -0.02 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 61 1 0.02 0.09 0.05 -0.04 0.03 0.05 -0.01 -0.02 -0.01 62 1 0.01 0.08 0.04 -0.03 -0.01 0.04 0.00 0.01 0.01 63 1 0.00 0.07 0.05 0.02 0.03 0.01 0.00 -0.01 0.00 64 65 66 A A A Frequencies -- 839.7225 850.8266 866.8527 Red. masses -- 5.5400 5.1083 1.3028 Frc consts -- 2.3016 2.1787 0.5768 IR Inten -- 63.2054 15.6082 1.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.04 0.04 0.06 0.04 0.01 0.01 0.00 2 8 0.04 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 3 6 -0.02 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 4 8 0.01 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.04 0.01 -0.05 -0.05 0.00 0.00 0.00 6 8 -0.16 0.00 0.17 -0.06 0.00 0.08 0.00 0.00 0.00 7 6 0.19 0.18 0.05 0.12 0.12 0.04 0.01 0.01 0.00 8 8 0.02 -0.03 -0.15 -0.01 -0.02 -0.04 0.00 0.00 -0.01 9 6 0.00 -0.03 0.07 0.01 -0.01 0.03 -0.01 0.00 0.01 10 8 -0.07 -0.06 -0.09 -0.05 -0.04 -0.06 0.00 0.00 0.00 11 6 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.02 -0.02 -0.03 -0.02 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.07 0.01 -0.01 -0.04 0.00 0.00 0.00 15 6 0.07 0.08 0.01 0.03 0.03 -0.01 0.01 0.01 0.00 16 6 0.02 -0.06 -0.02 0.01 -0.02 -0.01 -0.01 0.00 0.00 17 1 0.05 0.08 0.02 0.02 0.01 -0.03 0.02 0.01 0.01 18 1 0.10 0.10 0.04 0.11 0.12 0.03 0.00 0.00 0.00 19 1 -0.21 -0.07 -0.16 -0.11 -0.09 -0.10 -0.01 -0.01 0.00 20 1 0.32 0.13 0.01 0.17 0.09 0.05 0.01 0.01 0.00 21 1 -0.01 -0.06 0.07 0.00 -0.01 0.02 -0.01 -0.02 0.01 22 1 -0.06 -0.07 -0.03 -0.04 -0.04 -0.01 0.00 0.00 -0.01 23 1 0.00 -0.03 0.10 0.00 -0.01 0.04 0.00 0.00 0.00 24 1 0.02 0.00 0.04 0.02 0.01 -0.01 0.00 0.00 -0.01 25 1 0.03 0.03 -0.06 0.01 0.02 -0.04 0.00 0.00 0.00 26 1 0.08 -0.06 -0.05 0.03 -0.02 -0.02 -0.01 0.00 0.00 27 1 -0.03 0.06 0.05 -0.02 0.03 0.02 0.00 -0.01 -0.01 28 1 0.05 0.00 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 29 1 -0.03 -0.05 0.01 -0.04 -0.04 -0.01 0.01 0.01 0.00 30 1 0.13 0.10 0.12 0.06 0.05 0.06 0.01 0.01 0.00 31 1 0.15 0.14 0.14 0.06 0.06 0.07 0.00 0.00 0.00 32 1 -0.03 0.06 0.00 -0.02 0.06 0.00 0.02 0.00 0.00 33 1 0.02 -0.11 0.08 0.00 -0.03 0.04 0.00 -0.02 0.01 34 1 0.05 -0.17 0.08 0.02 -0.09 0.04 0.00 0.03 0.00 35 8 0.01 0.08 -0.02 0.01 0.08 -0.03 0.00 0.00 -0.01 36 6 0.08 0.09 -0.03 -0.15 -0.12 0.11 0.01 0.00 -0.03 37 6 0.09 0.03 -0.07 -0.14 -0.09 0.10 -0.01 0.01 0.04 38 6 0.01 -0.16 -0.07 0.00 -0.08 -0.04 0.00 -0.01 0.00 39 8 -0.07 -0.02 0.09 -0.05 -0.02 0.05 0.00 0.00 0.01 40 1 0.11 0.08 -0.05 -0.19 -0.17 0.09 0.03 0.06 0.01 41 6 0.01 0.00 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 42 6 0.01 -0.03 0.07 -0.02 0.05 -0.11 0.01 -0.01 0.01 43 6 -0.05 -0.01 -0.05 0.07 0.02 0.07 -0.01 0.00 0.00 44 6 0.00 -0.05 0.09 -0.01 0.09 -0.15 0.00 -0.01 0.01 45 1 0.05 -0.06 0.03 -0.09 0.10 -0.05 -0.02 0.03 0.04 46 6 -0.08 -0.03 -0.06 0.13 0.04 0.10 -0.01 0.00 0.00 47 1 -0.06 0.05 -0.01 0.06 -0.04 0.04 0.03 -0.04 -0.03 48 6 0.04 0.04 -0.02 -0.07 -0.04 0.04 0.00 0.00 0.00 49 1 -0.08 -0.14 0.06 0.18 0.16 -0.13 -0.04 0.03 0.04 50 1 -0.15 -0.07 0.04 0.26 0.06 -0.08 0.01 -0.04 -0.02 51 1 0.03 0.04 -0.01 0.00 -0.14 -0.02 0.00 0.01 0.00 52 1 0.10 0.11 -0.01 -0.15 -0.10 0.09 -0.03 -0.11 -0.05 53 6 0.00 0.00 0.00 -0.02 0.02 0.04 0.00 -0.02 -0.01 54 6 -0.06 0.03 -0.02 0.10 -0.03 0.03 0.00 -0.06 -0.04 55 6 0.02 -0.04 0.06 -0.03 0.05 -0.10 0.00 0.08 0.04 56 6 -0.10 0.02 -0.02 0.16 -0.03 0.04 0.01 -0.06 -0.03 57 1 -0.04 0.00 -0.05 0.07 -0.09 0.01 0.03 0.41 0.30 58 6 0.01 -0.06 0.08 -0.01 0.09 -0.14 0.00 0.06 0.02 59 1 0.04 0.00 0.05 -0.06 0.07 -0.04 -0.03 -0.38 -0.32 60 6 0.04 0.02 -0.03 -0.06 -0.04 0.04 -0.01 0.00 0.01 61 1 -0.14 -0.04 0.06 0.22 0.06 -0.10 0.05 0.37 0.25 62 1 -0.10 -0.03 0.13 0.17 0.17 -0.12 -0.01 -0.38 -0.29 63 1 0.04 0.04 -0.02 -0.05 0.01 0.07 -0.01 -0.01 0.00 67 68 69 A A A Frequencies -- 870.9223 881.7099 882.3455 Red. masses -- 1.2759 2.6386 2.4600 Frc consts -- 0.5702 1.2086 1.1284 IR Inten -- 2.3519 108.3981 14.8211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.10 -0.07 -0.03 -0.04 -0.04 0.01 2 8 0.01 0.01 0.00 0.14 0.09 0.00 0.05 0.03 0.00 3 6 0.00 0.00 0.01 0.00 -0.04 0.06 -0.02 -0.01 0.06 4 8 0.00 0.00 0.00 0.05 0.07 0.06 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.02 0.03 -0.04 0.00 -0.02 6 8 0.00 0.00 0.00 0.01 0.01 -0.04 -0.06 -0.01 0.05 7 6 0.00 0.00 0.00 -0.04 -0.01 0.02 0.03 -0.05 -0.03 8 8 0.00 0.00 0.00 0.03 -0.02 -0.06 -0.07 0.07 0.15 9 6 0.00 0.00 0.00 0.01 0.04 0.01 0.10 -0.05 -0.05 10 8 0.00 0.00 0.00 0.02 -0.02 -0.05 0.00 0.03 0.00 11 6 0.00 0.00 0.00 -0.05 -0.04 0.03 -0.01 -0.01 0.02 12 6 0.00 0.00 0.00 -0.06 -0.04 -0.04 -0.01 0.00 -0.01 13 6 -0.01 0.00 0.00 -0.11 -0.05 -0.06 -0.02 0.00 -0.02 14 6 0.00 0.00 0.00 -0.04 0.00 0.04 0.08 0.00 -0.12 15 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 -0.02 -0.05 16 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.04 -0.01 -0.07 17 1 -0.03 0.00 -0.01 -0.41 -0.06 -0.11 -0.19 -0.09 -0.11 18 1 -0.01 -0.01 0.00 -0.11 -0.05 -0.04 0.04 0.05 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.05 -0.12 20 1 0.00 0.00 0.00 -0.02 -0.03 0.08 -0.04 -0.01 -0.05 21 1 0.01 0.01 0.00 0.12 -0.01 0.12 -0.07 0.27 -0.30 22 1 0.00 0.00 0.01 0.03 0.03 -0.09 -0.03 -0.03 0.35 23 1 0.00 -0.01 0.02 0.01 -0.07 0.24 0.00 -0.02 0.05 24 1 0.00 0.00 0.01 0.05 0.01 0.09 0.01 -0.01 0.05 25 1 0.00 0.01 -0.01 0.05 0.08 -0.13 0.01 0.00 -0.01 26 1 0.02 -0.01 -0.01 0.30 -0.19 -0.14 0.05 -0.03 -0.02 27 1 -0.01 0.02 0.02 -0.16 0.29 0.25 -0.03 0.05 0.05 28 1 0.01 0.00 0.00 0.20 0.02 0.01 0.04 -0.01 0.00 29 1 0.00 0.00 0.00 0.09 0.07 0.02 -0.20 -0.16 -0.05 30 1 0.00 0.00 0.00 -0.04 -0.05 -0.05 0.12 0.13 0.12 31 1 0.00 0.00 0.00 0.05 0.02 -0.02 -0.07 -0.02 0.06 32 1 0.00 0.00 0.00 0.07 -0.14 0.00 -0.14 0.34 -0.01 33 1 0.00 -0.01 0.00 0.05 -0.04 -0.05 -0.07 0.01 0.15 34 1 0.00 0.00 0.00 -0.03 0.15 -0.07 0.07 -0.35 0.17 35 8 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 36 6 0.01 0.01 -0.02 0.00 0.02 -0.03 0.01 0.03 -0.04 37 6 0.00 0.00 0.01 -0.02 -0.02 0.06 -0.01 -0.02 0.05 38 6 0.01 0.00 0.00 0.06 -0.01 0.03 0.01 0.01 0.01 39 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.02 40 1 0.02 0.05 0.01 0.05 0.09 0.00 0.06 0.10 -0.01 41 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 42 6 0.05 -0.07 -0.03 0.00 0.00 0.03 0.01 -0.01 0.03 43 6 -0.04 0.05 0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 44 6 0.03 -0.06 -0.02 -0.01 0.00 0.03 0.00 -0.01 0.03 45 1 -0.26 0.39 0.25 0.04 -0.08 -0.01 0.02 -0.04 0.02 46 6 -0.05 0.05 0.03 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 47 1 0.23 -0.35 -0.24 -0.05 0.06 0.04 -0.02 0.03 0.02 48 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 49 1 -0.24 0.30 0.22 0.02 -0.09 -0.03 -0.01 -0.07 0.00 50 1 0.21 -0.36 -0.23 -0.05 0.05 0.04 -0.04 0.01 0.01 51 1 0.02 -0.02 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.02 52 1 -0.02 -0.03 0.00 -0.07 -0.14 -0.03 -0.06 -0.11 -0.01 53 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 54 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 6 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 0.02 -0.02 56 6 0.00 0.01 0.01 0.03 0.00 0.01 0.02 -0.01 0.00 57 1 -0.01 -0.05 -0.04 0.01 0.01 0.01 0.00 0.01 0.01 58 6 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.00 0.02 -0.03 59 1 0.00 0.06 0.04 -0.01 0.05 -0.01 -0.01 0.02 -0.03 60 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.00 0.01 61 1 0.00 -0.06 -0.04 0.04 -0.02 -0.04 0.03 0.01 -0.01 62 1 0.01 0.05 0.03 0.04 0.02 -0.05 0.04 0.01 -0.04 63 1 0.00 -0.01 0.00 -0.01 -0.04 -0.01 0.00 -0.02 0.01 70 71 72 A A A Frequencies -- 886.7662 908.1297 910.7553 Red. masses -- 3.0426 2.9220 3.3270 Frc consts -- 1.4097 1.4198 1.6259 IR Inten -- 3.9557 82.3895 59.4046 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.04 0.11 -0.06 0.01 0.01 0.07 2 8 -0.06 -0.04 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.01 3 6 0.00 0.02 -0.04 0.05 0.00 -0.09 -0.06 -0.01 0.05 4 8 -0.03 -0.02 -0.02 0.16 -0.08 0.06 -0.02 0.00 -0.01 5 6 0.02 -0.01 -0.01 -0.05 0.06 0.04 -0.11 0.03 0.06 6 8 0.02 0.00 0.00 0.00 -0.01 0.01 -0.05 0.03 -0.04 7 6 0.01 0.02 0.00 -0.02 -0.01 -0.03 -0.02 0.07 0.12 8 8 0.00 -0.01 -0.03 0.04 -0.02 0.06 0.16 -0.13 0.09 9 6 -0.03 0.00 0.02 -0.09 -0.02 -0.02 -0.02 0.14 -0.09 10 8 -0.01 -0.01 0.01 -0.01 0.06 0.10 -0.03 -0.09 -0.06 11 6 0.02 0.01 -0.01 -0.03 -0.01 -0.08 0.01 0.00 0.01 12 6 0.03 0.01 0.01 -0.06 -0.03 0.03 0.01 0.01 0.00 13 6 0.05 0.03 0.02 -0.09 -0.10 0.00 0.01 0.02 0.00 14 6 -0.02 0.00 0.03 0.06 0.01 -0.02 0.12 0.01 -0.05 15 6 0.00 0.01 0.01 -0.02 -0.04 -0.03 -0.05 -0.05 -0.07 16 6 -0.01 0.00 0.01 0.03 0.03 -0.01 0.04 0.06 0.01 17 1 0.19 0.04 0.07 0.16 0.34 0.29 -0.05 -0.14 -0.15 18 1 0.01 -0.01 0.01 -0.22 -0.23 0.02 0.23 0.23 0.03 19 1 0.02 -0.02 0.01 -0.04 0.04 0.10 -0.17 -0.02 0.11 20 1 0.02 0.02 -0.01 0.04 -0.02 -0.15 0.07 -0.04 0.36 21 1 0.00 -0.07 0.06 -0.16 -0.16 -0.05 0.06 -0.09 0.06 22 1 -0.01 -0.01 -0.07 0.02 0.01 -0.08 -0.01 0.10 -0.40 23 1 0.00 0.03 -0.10 0.01 -0.02 0.13 0.00 0.01 -0.04 24 1 -0.02 -0.01 -0.03 0.07 0.09 -0.10 -0.02 -0.01 0.01 25 1 -0.02 -0.04 0.06 0.07 0.12 -0.23 -0.02 -0.02 0.05 26 1 -0.12 0.08 0.06 0.17 -0.12 -0.18 -0.03 0.02 0.02 27 1 0.07 -0.12 -0.10 -0.05 0.16 0.05 0.01 -0.03 -0.02 28 1 -0.07 -0.02 -0.01 -0.07 0.20 0.12 0.00 -0.02 -0.01 29 1 0.04 0.04 0.01 -0.09 -0.07 -0.03 -0.17 -0.19 -0.08 30 1 -0.02 -0.03 -0.02 0.01 0.01 0.02 -0.01 -0.04 0.02 31 1 0.02 0.01 -0.01 -0.08 -0.05 -0.02 -0.04 -0.03 0.03 32 1 0.03 -0.06 0.00 -0.05 0.01 0.00 -0.04 -0.13 0.00 33 1 0.02 -0.01 -0.03 -0.08 0.16 -0.02 -0.16 0.35 -0.13 34 1 -0.02 0.08 -0.04 0.00 -0.13 0.01 -0.04 -0.15 -0.06 35 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 36 6 0.03 0.12 -0.15 0.00 0.03 0.00 0.01 0.00 -0.01 37 6 -0.04 -0.08 0.18 0.00 -0.04 0.00 0.00 0.00 0.01 38 6 -0.02 0.00 0.00 -0.05 -0.03 -0.06 -0.05 0.03 -0.03 39 8 0.00 0.00 0.01 0.01 0.00 0.02 0.04 0.02 -0.03 40 1 0.24 0.24 -0.14 0.04 -0.05 -0.08 0.01 0.03 0.00 41 6 0.03 0.02 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 42 6 0.03 -0.03 0.09 0.00 -0.01 0.01 0.00 0.00 0.00 43 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.05 0.10 0.00 -0.01 0.01 0.00 0.00 0.01 45 1 0.04 -0.10 0.10 -0.02 0.02 0.03 0.00 0.00 0.01 46 6 -0.06 -0.02 -0.05 -0.01 0.00 -0.01 -0.01 0.00 0.00 47 1 -0.07 0.10 0.06 -0.02 0.03 0.02 0.01 0.00 0.00 48 6 0.02 0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 49 1 -0.07 -0.22 0.02 0.00 -0.03 0.00 -0.01 0.00 0.01 50 1 -0.11 -0.03 0.02 0.00 -0.02 -0.01 0.00 -0.01 -0.01 51 1 0.04 -0.02 -0.09 0.03 -0.03 -0.03 0.00 0.00 0.00 52 1 -0.26 -0.40 -0.01 -0.03 0.11 0.14 -0.01 -0.02 -0.01 53 6 -0.03 -0.03 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 54 6 0.03 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 55 6 -0.04 0.04 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 56 6 0.09 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.01 -0.11 -0.07 0.00 -0.05 -0.04 -0.01 0.02 0.01 58 6 -0.01 0.05 -0.11 0.00 0.00 -0.02 0.00 0.00 0.00 59 1 -0.01 0.23 -0.03 0.00 -0.03 -0.05 0.00 0.00 0.01 60 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 61 1 0.11 -0.14 -0.15 0.02 0.03 0.01 0.00 0.01 0.01 62 1 0.15 0.20 -0.05 0.02 0.05 0.01 0.00 -0.02 -0.01 63 1 -0.01 -0.07 0.03 0.00 0.06 0.05 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 923.4648 940.8488 942.2672 Red. masses -- 1.5596 1.5633 1.5111 Frc consts -- 0.7836 0.8153 0.7905 IR Inten -- 85.4865 4.0327 9.7630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 0.00 0.01 0.02 -0.01 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 3 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 4 8 -0.03 0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 5 6 0.00 0.02 0.01 -0.04 0.01 0.05 -0.02 0.02 0.02 6 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 7 6 -0.01 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 8 8 0.00 0.00 -0.01 0.04 -0.03 0.02 0.01 -0.01 0.01 9 6 0.01 0.00 0.00 0.01 0.02 -0.03 -0.02 -0.01 0.00 10 8 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.02 11 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.09 0.06 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 0.11 -0.04 13 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.03 0.01 -0.09 14 6 0.00 0.01 0.01 -0.02 -0.09 -0.03 0.01 0.00 -0.01 15 6 -0.01 0.00 0.00 0.10 -0.02 0.05 0.00 0.00 0.00 16 6 0.02 -0.01 0.01 -0.10 0.05 -0.06 0.00 0.00 0.00 17 1 -0.04 -0.06 -0.04 0.00 -0.01 -0.01 0.07 0.03 0.05 18 1 0.01 0.01 -0.01 0.03 0.03 0.01 -0.02 -0.06 0.00 19 1 -0.02 0.01 0.00 -0.07 -0.04 0.12 -0.05 -0.01 0.05 20 1 -0.01 -0.01 -0.02 0.04 -0.01 0.02 0.02 0.00 -0.06 21 1 0.02 0.02 0.01 -0.02 0.01 -0.06 -0.04 -0.02 -0.02 22 1 0.00 0.00 0.02 -0.01 0.01 -0.03 0.00 -0.01 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.16 0.01 0.33 24 1 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 0.17 -0.29 25 1 -0.02 -0.02 0.06 0.00 0.00 -0.01 -0.11 0.04 0.34 26 1 -0.04 0.03 0.06 0.00 0.00 -0.01 -0.18 0.15 0.36 27 1 -0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.21 0.07 0.31 28 1 0.05 -0.08 -0.05 -0.01 0.01 0.00 0.26 -0.34 -0.18 29 1 0.01 -0.03 -0.01 0.09 0.34 0.08 -0.01 0.00 0.00 30 1 -0.03 -0.06 -0.02 0.16 0.36 0.04 0.01 0.01 0.01 31 1 0.04 0.02 0.01 -0.30 -0.19 -0.16 -0.02 -0.01 -0.01 32 1 -0.01 -0.08 0.01 0.03 0.40 -0.04 0.00 0.01 0.00 33 1 -0.02 0.05 -0.03 0.17 -0.33 0.12 0.00 0.01 0.00 34 1 0.00 -0.05 0.00 0.03 0.36 0.03 0.00 0.00 0.00 35 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 36 6 -0.01 0.08 0.03 0.00 0.01 0.01 0.00 -0.01 0.00 37 6 0.00 -0.13 -0.06 0.00 -0.02 -0.01 0.00 0.01 0.01 38 6 0.04 -0.02 0.01 -0.01 -0.02 -0.02 0.02 -0.03 -0.01 39 8 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 40 1 0.08 -0.21 -0.24 0.01 -0.05 -0.04 -0.01 0.02 0.03 41 6 0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 43 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 44 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.09 0.12 0.09 -0.03 0.05 0.03 0.02 -0.03 -0.02 46 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.09 0.13 0.08 -0.03 0.05 0.03 0.02 -0.03 -0.02 48 6 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 49 1 0.01 -0.06 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 50 1 0.02 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 51 1 0.10 -0.14 -0.10 0.03 -0.05 -0.03 -0.02 0.03 0.02 52 1 -0.04 0.50 0.50 0.00 0.07 0.07 0.00 -0.06 -0.06 53 6 -0.01 0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 54 6 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 55 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.13 -0.10 0.01 0.00 0.00 0.00 0.02 0.01 58 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.15 -0.17 0.00 0.01 0.00 0.00 0.02 0.02 60 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.03 0.15 0.10 0.00 -0.01 -0.01 0.00 -0.02 -0.01 62 1 0.02 0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 63 1 0.01 0.19 0.14 0.00 0.00 0.00 0.00 -0.02 -0.02 76 77 78 A A A Frequencies -- 951.3805 955.6028 965.4145 Red. masses -- 2.7815 1.4167 1.5034 Frc consts -- 1.4833 0.7622 0.8256 IR Inten -- 85.5447 8.3459 14.0311 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.06 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 -0.09 -0.17 -0.02 0.01 0.02 -0.01 -0.01 0.01 6 8 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.01 0.00 0.01 8 8 -0.06 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.07 0.05 0.01 -0.01 0.00 0.01 0.00 -0.01 10 8 -0.01 -0.04 -0.04 0.00 0.01 0.01 -0.01 0.00 0.00 11 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 15 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 16 6 0.00 0.03 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.03 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.00 0.00 18 1 0.09 0.11 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 1 0.35 0.15 -0.39 -0.04 -0.02 0.05 -0.02 -0.02 0.03 20 1 -0.10 0.01 0.19 0.01 0.00 -0.03 0.01 0.00 0.02 21 1 0.12 -0.14 0.26 -0.02 0.03 -0.04 -0.02 0.01 -0.03 22 1 0.07 0.06 -0.21 -0.01 -0.01 0.04 -0.01 0.00 0.02 23 1 -0.08 0.01 0.16 0.00 0.00 0.00 -0.01 0.00 0.01 24 1 0.02 0.11 -0.21 0.00 0.00 0.00 0.00 0.01 -0.02 25 1 -0.04 0.05 0.10 0.00 0.00 0.00 0.00 0.01 0.01 26 1 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.09 0.10 0.12 0.00 0.00 0.00 0.00 0.01 0.01 28 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.00 0.09 0.02 -0.01 -0.05 -0.01 0.01 0.00 0.00 30 1 0.04 0.11 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 31 1 -0.13 -0.09 -0.06 0.05 0.03 0.03 0.02 0.02 0.01 32 1 -0.05 0.18 -0.01 0.01 -0.06 0.00 0.00 0.01 0.00 33 1 -0.02 0.01 0.05 -0.01 0.02 -0.01 0.02 -0.03 0.00 34 1 0.02 -0.03 0.05 -0.01 -0.02 -0.01 0.00 0.01 0.00 35 8 0.01 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 36 6 0.01 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.05 -0.02 37 6 0.01 -0.02 -0.02 0.01 0.02 0.00 0.01 0.07 0.04 38 6 -0.12 0.18 0.04 0.00 -0.02 -0.01 0.00 0.00 0.00 39 8 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 -0.07 -0.09 -0.01 -0.04 -0.01 -0.03 0.14 0.14 41 6 -0.01 0.02 0.01 -0.03 0.04 0.03 -0.02 0.03 0.02 42 6 0.01 -0.02 -0.01 0.04 -0.06 -0.04 0.02 -0.03 -0.02 43 6 0.01 -0.02 -0.01 0.05 -0.06 -0.05 0.02 -0.03 -0.02 44 6 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 45 1 -0.07 0.11 0.06 -0.22 0.37 0.19 -0.09 0.16 0.08 46 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 47 1 -0.07 0.12 0.08 -0.25 0.37 0.25 -0.10 0.15 0.10 48 6 -0.01 0.02 0.01 -0.04 0.05 0.04 -0.02 0.02 0.02 49 1 0.01 -0.03 -0.01 0.06 -0.08 -0.06 0.03 -0.03 -0.03 50 1 0.00 -0.02 -0.01 0.02 -0.01 -0.02 0.00 0.02 0.01 51 1 0.07 -0.10 -0.07 0.22 -0.35 -0.22 0.08 -0.14 -0.09 52 1 0.00 0.07 0.06 0.03 -0.10 -0.11 0.02 -0.19 -0.20 53 6 0.01 0.01 0.00 0.01 0.02 0.00 0.00 -0.06 -0.05 54 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.07 0.05 55 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 0.07 0.06 56 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 57 1 -0.01 -0.01 -0.01 0.01 0.21 0.15 -0.04 -0.40 -0.29 58 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 0.00 59 1 0.00 -0.01 0.00 0.01 0.18 0.16 -0.02 -0.40 -0.29 60 6 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 -0.06 -0.05 61 1 -0.01 0.02 0.02 -0.02 -0.05 -0.03 -0.01 0.01 0.01 62 1 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 -0.01 0.11 0.09 63 1 0.00 0.01 0.01 -0.01 -0.20 -0.14 0.01 0.37 0.25 79 80 81 A A A Frequencies -- 972.6040 997.6244 1006.7266 Red. masses -- 2.7923 1.9945 2.0898 Frc consts -- 1.5563 1.1695 1.2479 IR Inten -- 119.2494 10.6968 77.8040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.07 0.00 0.01 -0.05 0.06 -0.05 0.01 2 8 -0.04 -0.01 0.02 -0.01 0.01 0.00 -0.05 -0.02 0.01 3 6 0.08 -0.03 -0.01 0.04 0.00 -0.02 -0.02 -0.03 0.00 4 8 -0.04 0.06 0.01 -0.01 0.00 0.00 0.10 -0.05 0.06 5 6 0.09 0.05 -0.07 0.04 -0.07 0.04 -0.02 -0.01 0.00 6 8 -0.09 -0.01 0.00 0.00 0.04 -0.05 0.03 0.00 0.01 7 6 -0.08 0.00 -0.01 0.03 0.00 0.05 0.02 0.00 0.00 8 8 0.03 -0.03 0.07 0.04 -0.03 0.09 -0.01 0.00 -0.01 9 6 -0.14 0.02 0.05 -0.03 0.03 -0.03 0.01 0.00 0.00 10 8 0.05 0.01 -0.01 -0.03 -0.02 0.01 -0.01 0.00 0.00 11 6 -0.03 0.04 0.03 0.00 -0.01 -0.01 -0.10 0.06 0.06 12 6 0.04 -0.02 -0.04 0.00 0.00 0.01 0.05 0.02 -0.09 13 6 -0.01 0.06 0.00 0.01 -0.01 0.01 -0.08 0.11 -0.06 14 6 0.07 -0.02 -0.02 -0.09 0.02 -0.09 -0.02 0.00 0.01 15 6 0.02 -0.05 -0.01 -0.04 0.11 0.02 -0.02 0.01 0.02 16 6 0.02 0.04 -0.03 -0.02 -0.07 -0.08 0.01 -0.01 -0.02 17 1 0.07 0.06 0.09 0.05 0.10 0.09 0.09 -0.08 -0.02 18 1 -0.18 -0.20 -0.04 -0.13 -0.13 -0.02 0.12 -0.01 0.01 19 1 0.05 0.15 -0.34 0.06 -0.05 0.02 0.04 -0.01 0.07 20 1 -0.05 0.00 -0.11 0.04 -0.04 0.22 0.02 -0.01 0.02 21 1 0.09 -0.23 0.34 -0.06 -0.09 -0.02 -0.03 0.00 -0.04 22 1 0.04 0.04 -0.29 -0.02 0.02 -0.14 0.02 0.01 0.03 23 1 0.08 -0.01 -0.13 -0.01 0.00 0.05 0.16 -0.08 -0.07 24 1 -0.02 -0.13 0.25 0.02 0.03 -0.04 0.01 -0.23 0.55 25 1 0.04 -0.05 -0.11 0.00 0.03 -0.01 0.12 -0.02 -0.35 26 1 0.00 0.00 0.02 -0.01 0.01 0.00 -0.09 0.06 0.16 27 1 0.03 -0.06 -0.03 0.01 -0.01 -0.01 -0.03 -0.09 0.06 28 1 0.08 -0.11 -0.07 -0.02 0.02 0.01 0.24 -0.35 -0.22 29 1 -0.06 0.04 0.00 0.14 -0.09 -0.01 0.10 0.05 0.02 30 1 0.08 0.15 0.04 -0.15 -0.29 -0.09 -0.08 -0.09 -0.07 31 1 -0.19 -0.13 -0.07 0.43 0.28 0.14 0.06 0.02 -0.03 32 1 -0.06 0.15 -0.01 -0.05 0.33 -0.03 -0.03 0.08 0.00 33 1 -0.07 0.11 0.03 0.11 -0.36 0.20 -0.01 -0.02 0.04 34 1 0.02 -0.12 0.05 0.09 -0.09 0.15 0.02 -0.07 0.04 35 8 -0.01 0.03 -0.03 0.00 0.00 0.00 0.00 -0.01 0.01 36 6 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 37 6 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 38 6 0.16 -0.07 0.08 0.04 0.04 0.06 -0.08 0.03 -0.03 39 8 -0.06 -0.02 0.04 0.00 0.00 -0.01 0.02 0.00 -0.01 40 1 -0.02 0.01 0.03 0.01 -0.06 -0.05 0.02 -0.04 -0.04 41 6 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 0.04 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 48 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 -0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 52 1 0.02 -0.11 -0.11 0.00 0.02 0.02 0.00 -0.04 -0.04 53 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.01 0.01 0.00 0.03 0.02 -0.01 -0.03 -0.03 58 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 59 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.02 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 62 1 0.00 0.02 0.02 0.00 0.01 0.01 0.00 -0.04 -0.02 63 1 0.00 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 82 83 84 A A A Frequencies -- 1008.8652 1010.9275 1012.8088 Red. masses -- 1.4239 1.3758 1.4014 Frc consts -- 0.8539 0.8284 0.8469 IR Inten -- 7.7270 0.0712 2.3151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.02 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 5 6 -0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 6 8 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.03 0.01 0.00 0.01 0.01 0.00 0.03 0.03 0.02 12 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 13 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 -0.02 0.10 0.00 0.00 0.00 -0.01 0.00 0.02 16 6 0.05 0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.02 17 1 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.03 -0.03 18 1 0.05 0.08 0.01 0.00 0.01 0.00 0.03 0.05 0.01 19 1 -0.03 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.04 -0.01 -0.13 0.00 0.00 -0.01 0.01 0.00 -0.02 21 1 0.05 0.00 0.07 0.00 -0.01 0.00 0.00 -0.01 0.01 22 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 23 1 -0.03 0.04 -0.10 0.00 0.01 -0.04 0.00 0.05 -0.19 24 1 -0.04 0.00 -0.08 -0.01 -0.01 0.00 -0.07 -0.06 0.01 25 1 -0.05 -0.05 0.14 -0.01 -0.02 0.03 -0.05 -0.10 0.13 26 1 0.07 -0.05 -0.05 0.03 -0.02 -0.01 0.11 -0.08 -0.05 27 1 -0.03 0.07 0.03 -0.02 0.03 0.02 -0.07 0.12 0.09 28 1 0.00 0.06 0.04 0.02 0.00 0.00 0.08 0.01 0.00 29 1 0.37 0.30 0.10 0.00 0.00 0.00 0.08 0.06 0.02 30 1 -0.24 -0.22 -0.27 0.00 -0.01 0.00 -0.05 -0.05 -0.06 31 1 0.02 -0.07 -0.22 0.00 0.00 0.00 0.01 -0.01 -0.04 32 1 -0.16 0.28 -0.01 0.00 0.01 0.00 -0.03 0.05 0.00 33 1 -0.12 0.12 0.11 0.00 0.00 0.00 -0.03 0.03 0.03 34 1 0.07 -0.36 0.15 0.00 -0.01 0.00 0.02 -0.08 0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 38 6 -0.01 -0.04 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 39 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 0.06 0.05 0.01 -0.05 -0.04 0.01 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 0.00 -0.05 0.06 0.03 0.01 -0.01 0.00 43 6 0.00 0.00 -0.01 0.04 -0.07 -0.03 -0.01 0.01 0.00 44 6 0.00 0.00 0.00 0.05 -0.07 -0.05 -0.01 0.01 0.01 45 1 0.00 0.00 0.01 0.20 -0.34 -0.19 -0.02 0.04 0.03 46 6 0.00 0.00 0.00 -0.04 0.07 0.05 0.01 -0.01 0.00 47 1 0.00 0.01 0.00 -0.23 0.34 0.24 0.03 -0.04 -0.03 48 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.25 0.39 0.25 0.03 -0.05 -0.03 50 1 0.00 0.00 0.00 0.24 -0.37 -0.23 -0.03 0.05 0.03 51 1 0.00 -0.01 0.00 0.03 -0.01 -0.01 0.00 0.00 0.00 52 1 0.00 -0.02 -0.02 0.01 -0.04 -0.04 0.00 0.06 0.05 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 54 6 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.05 -0.07 55 6 0.00 -0.02 -0.01 0.01 0.01 0.01 0.03 0.05 0.05 56 6 0.00 -0.02 -0.02 0.00 0.01 0.01 0.01 0.06 0.05 57 1 -0.01 -0.10 -0.07 0.00 0.04 0.02 0.01 0.37 0.23 58 6 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.07 -0.05 59 1 0.00 0.10 0.08 0.00 -0.04 -0.03 0.01 -0.32 -0.24 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 61 1 0.01 0.12 0.09 0.00 -0.05 -0.03 -0.02 -0.35 -0.26 62 1 -0.01 -0.12 -0.09 0.00 0.04 0.03 0.02 0.39 0.27 63 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.03 -0.03 -0.01 85 86 87 A A A Frequencies -- 1013.4459 1022.3428 1022.9515 Red. masses -- 1.3817 5.2814 5.6033 Frc consts -- 0.8361 3.2523 3.4547 IR Inten -- 6.8856 1.4156 2.0169 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 0.00 0.00 0.00 2 8 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 4 8 -0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 8 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 10 8 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 -0.07 -0.04 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.07 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.01 -0.02 0.03 0.01 -0.01 0.00 0.00 -0.01 0.01 16 6 0.02 0.01 -0.02 0.00 0.01 0.01 0.01 0.01 0.00 17 1 -0.07 0.00 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 18 1 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.00 20 1 0.00 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.01 21 1 0.02 0.02 0.01 -0.02 0.01 -0.03 0.00 0.01 -0.01 22 1 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.02 23 1 0.01 -0.11 0.48 -0.01 0.01 -0.01 -0.01 0.01 0.00 24 1 0.17 0.14 -0.03 -0.01 0.00 -0.02 0.00 0.01 -0.03 25 1 0.11 0.24 -0.33 -0.01 -0.01 0.02 -0.01 0.00 0.02 26 1 -0.27 0.19 0.12 0.01 -0.01 -0.01 0.01 -0.01 -0.01 27 1 0.16 -0.28 -0.22 0.00 0.01 0.01 0.00 0.01 0.00 28 1 -0.19 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.02 0.01 29 1 0.12 0.12 0.03 -0.02 0.00 0.00 0.03 0.04 0.01 30 1 -0.07 -0.05 -0.09 0.02 0.03 0.01 -0.02 0.00 -0.03 31 1 -0.03 -0.05 -0.09 -0.03 -0.02 0.00 -0.03 -0.03 -0.04 32 1 -0.05 0.06 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 33 1 -0.06 0.08 0.02 0.01 0.00 -0.02 -0.02 0.04 -0.01 34 1 0.01 -0.11 0.04 -0.01 0.03 -0.01 0.00 -0.03 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 37 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 38 6 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.02 0.02 0.03 -0.06 -0.06 -0.04 -0.12 -0.08 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.05 -0.24 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.17 0.33 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.07 45 1 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.30 0.10 -0.30 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.06 47 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.18 -0.22 0.31 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.23 -0.09 49 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.08 -0.03 0.05 50 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.07 0.13 -0.04 51 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.27 0.19 -0.12 52 1 0.00 0.02 0.02 0.04 -0.01 -0.02 -0.01 -0.11 -0.09 53 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 54 6 0.00 -0.01 -0.03 -0.08 0.23 -0.27 0.00 0.00 0.00 55 6 0.01 0.02 0.02 0.33 -0.13 0.10 0.00 0.00 0.00 56 6 0.00 0.02 0.02 0.06 -0.04 0.02 -0.01 0.01 0.00 57 1 0.00 0.13 0.08 -0.20 0.11 -0.36 0.00 0.00 0.00 58 6 0.00 -0.02 -0.02 -0.02 0.08 -0.04 0.00 0.00 0.01 59 1 0.01 -0.11 -0.08 0.30 -0.03 0.35 0.00 -0.01 -0.01 60 6 -0.01 0.00 0.01 -0.25 -0.11 0.17 0.00 -0.01 -0.01 61 1 -0.01 -0.11 -0.08 0.03 0.00 0.14 -0.01 -0.03 -0.02 62 1 0.01 0.14 0.09 -0.09 -0.14 -0.17 0.00 -0.03 -0.01 63 1 -0.01 -0.02 -0.01 -0.25 -0.05 0.22 0.00 0.04 0.03 88 89 90 A A A Frequencies -- 1031.3507 1032.0213 1037.0628 Red. masses -- 1.3142 1.3096 2.5630 Frc consts -- 0.8236 0.8218 1.6241 IR Inten -- 3.1142 0.8788 261.6854 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 -0.03 -0.01 0.07 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 3 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 0.05 0.02 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.08 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 0.04 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.08 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.08 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.05 10 8 0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.03 -0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 17 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.09 -0.15 -0.13 18 1 0.02 0.01 0.00 0.01 0.00 0.00 0.20 0.20 0.04 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.07 0.06 20 1 0.01 0.00 -0.03 0.00 0.00 -0.01 0.09 -0.04 -0.41 21 1 0.01 0.00 0.02 0.01 0.00 0.01 0.16 -0.10 0.33 22 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.14 0.08 -0.14 23 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.06 24 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 25 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 0.02 27 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.07 -0.07 28 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.01 0.01 29 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.15 -0.24 -0.06 30 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.11 31 1 0.01 0.01 0.01 0.01 0.01 0.01 0.18 0.16 0.18 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.08 -0.01 33 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.11 -0.26 0.07 34 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.10 0.03 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 36 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.09 -0.12 39 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 40 1 0.01 -0.13 -0.10 0.00 0.01 0.00 0.00 0.08 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 43 6 0.00 -0.01 -0.01 -0.02 0.03 0.01 0.00 -0.01 0.01 44 6 -0.02 0.03 0.02 0.04 -0.05 -0.04 0.00 0.00 0.00 45 1 -0.04 0.08 0.04 0.09 -0.15 -0.07 -0.02 0.00 0.00 46 6 -0.02 0.03 0.02 0.04 -0.06 -0.03 0.00 0.00 0.00 47 1 -0.05 0.07 0.04 0.10 -0.15 -0.11 0.01 0.00 0.02 48 6 0.02 -0.04 -0.02 -0.05 0.06 0.05 0.01 0.01 0.00 49 1 0.11 -0.17 -0.11 -0.21 0.32 0.20 0.01 -0.01 -0.01 50 1 0.11 -0.16 -0.11 -0.22 0.33 0.23 0.00 0.00 0.00 51 1 -0.14 0.20 0.14 0.26 -0.40 -0.25 0.00 0.02 0.00 52 1 0.00 -0.06 -0.05 0.00 0.01 0.01 0.00 0.02 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 55 6 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.00 0.01 56 6 0.00 0.06 0.05 0.00 0.03 0.02 0.00 -0.01 0.00 57 1 0.01 0.16 0.12 0.00 0.09 0.07 0.00 -0.02 -0.04 58 6 0.00 0.06 0.04 0.00 0.03 0.02 0.00 -0.01 -0.01 59 1 0.00 0.12 0.09 0.00 0.07 0.06 0.02 -0.04 -0.03 60 6 0.00 -0.07 -0.06 0.00 -0.04 -0.03 -0.01 0.00 0.02 61 1 -0.03 -0.37 -0.26 -0.02 -0.19 -0.13 0.00 0.04 0.03 62 1 -0.02 -0.33 -0.23 -0.02 -0.18 -0.13 0.00 0.05 0.03 63 1 0.04 0.45 0.31 0.02 0.23 0.16 -0.02 -0.06 -0.02 91 92 93 A A A Frequencies -- 1051.7867 1060.6573 1063.0056 Red. masses -- 1.1868 2.2104 2.0404 Frc consts -- 0.7735 1.4651 1.3584 IR Inten -- 127.4022 1.9223 12.3016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 -0.01 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 0.05 0.05 0.06 0.00 0.00 0.00 0.00 0.01 0.01 18 1 -0.06 -0.06 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 19 1 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 -0.01 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.05 -0.05 0.00 -0.02 0.01 -0.02 -0.02 0.00 37 6 0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.01 38 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.06 0.65 0.52 -0.03 -0.04 0.01 -0.01 0.14 0.12 41 6 -0.02 0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.01 0.04 -0.05 0.01 0.03 -0.03 43 6 0.01 -0.02 0.01 0.05 0.02 0.02 0.04 0.01 0.02 44 6 0.00 0.00 -0.01 0.06 -0.04 0.12 0.05 -0.03 0.09 45 1 -0.02 -0.01 0.02 0.12 0.19 -0.23 0.11 0.16 -0.20 46 6 0.01 0.01 0.02 -0.09 0.01 -0.11 -0.06 0.02 -0.08 47 1 -0.04 0.05 0.07 0.26 0.14 0.06 0.22 0.12 0.07 48 6 0.02 0.01 -0.01 -0.08 -0.08 0.03 -0.07 -0.06 0.02 49 1 -0.02 -0.03 -0.02 0.33 0.12 0.19 0.27 0.10 0.15 50 1 0.04 -0.04 -0.01 0.01 0.21 -0.32 0.03 0.19 -0.27 51 1 -0.01 0.05 -0.01 -0.09 -0.09 0.04 -0.09 -0.06 0.01 52 1 -0.02 0.33 0.30 0.03 0.02 -0.03 -0.01 0.07 0.07 53 6 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 54 6 -0.01 0.00 -0.01 -0.05 0.00 0.01 0.05 0.00 0.00 55 6 0.00 -0.01 0.00 0.00 -0.02 0.04 0.01 0.02 -0.05 56 6 0.01 0.00 0.02 0.09 -0.05 0.06 -0.09 0.06 -0.07 57 1 -0.03 0.05 0.03 -0.26 -0.01 0.04 0.30 0.02 -0.04 58 6 -0.01 0.02 -0.01 -0.07 0.06 -0.08 0.08 -0.06 0.09 59 1 -0.02 0.04 0.11 -0.08 -0.15 0.18 0.10 0.19 -0.19 60 6 0.01 -0.01 -0.01 0.08 0.04 -0.06 -0.09 -0.04 0.06 61 1 -0.01 -0.09 0.01 0.01 -0.18 0.26 0.01 0.21 -0.32 62 1 -0.04 -0.06 -0.06 -0.34 0.07 -0.03 0.38 -0.09 0.02 63 1 0.03 0.05 0.04 0.08 0.03 -0.08 -0.10 -0.03 0.08 94 95 96 A A A Frequencies -- 1071.4861 1091.8460 1116.9388 Red. masses -- 4.3806 3.3289 1.6295 Frc consts -- 2.9632 2.3382 1.1977 IR Inten -- 86.0958 150.4251 24.1876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.02 0.03 0.15 -0.04 0.04 0.00 2 8 -0.01 0.05 0.01 -0.02 -0.01 -0.04 0.02 -0.04 0.00 3 6 0.01 0.14 0.05 0.23 -0.21 -0.16 -0.01 0.01 0.00 4 8 0.03 -0.06 0.00 -0.07 0.10 0.02 0.00 -0.01 0.00 5 6 0.03 -0.19 0.04 -0.04 -0.06 0.00 0.01 -0.01 0.01 6 8 -0.11 0.06 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 7 6 -0.03 0.21 -0.06 0.03 0.03 -0.06 0.00 0.00 0.00 8 8 0.06 -0.09 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 9 6 -0.11 -0.20 0.03 -0.04 -0.01 0.04 0.00 0.00 0.00 10 8 0.13 0.11 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 11 6 0.01 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 0.00 12 6 0.01 0.01 0.02 -0.03 -0.02 -0.03 0.00 0.01 -0.01 13 6 -0.04 -0.02 -0.03 0.07 0.02 0.05 0.01 0.01 0.00 14 6 0.04 -0.02 -0.07 -0.01 0.01 0.01 0.01 0.00 -0.01 15 6 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.17 -0.13 -0.09 -0.13 -0.27 -0.30 0.01 0.04 0.02 18 1 0.00 -0.02 -0.03 0.04 0.43 0.01 -0.04 0.01 0.00 19 1 -0.21 -0.42 0.26 -0.06 -0.12 0.11 0.01 0.00 0.00 20 1 0.04 0.23 -0.39 0.05 0.04 -0.22 -0.01 0.00 -0.01 21 1 -0.03 0.11 0.03 -0.15 -0.19 -0.01 0.01 0.01 0.00 22 1 -0.14 -0.18 0.12 -0.04 -0.03 -0.07 0.00 0.00 0.01 23 1 -0.01 0.02 -0.06 0.05 -0.05 0.11 0.01 0.00 -0.01 24 1 -0.04 -0.03 0.00 0.07 0.04 0.05 0.00 -0.01 0.03 25 1 -0.02 -0.05 0.06 0.06 0.08 -0.18 0.01 0.00 -0.02 26 1 -0.06 0.04 0.00 0.14 -0.09 -0.02 -0.01 0.01 0.02 27 1 0.04 -0.06 -0.05 -0.08 0.13 0.11 -0.01 0.01 0.02 28 1 -0.07 0.00 0.00 0.13 0.00 0.00 0.02 -0.02 -0.01 29 1 0.08 0.06 0.02 -0.04 -0.04 -0.01 0.01 0.01 0.00 30 1 -0.02 0.00 -0.04 0.02 0.01 0.03 0.00 0.00 -0.01 31 1 0.00 -0.02 -0.06 0.00 0.01 0.03 0.00 0.00 -0.01 32 1 0.04 -0.11 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 33 1 0.00 0.06 -0.08 0.00 -0.02 0.02 0.00 0.00 -0.01 34 1 -0.03 0.05 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 35 8 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 37 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 38 6 -0.04 0.14 0.07 -0.08 0.06 0.00 0.01 0.00 0.01 39 8 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 40 1 0.02 0.00 -0.01 -0.05 0.23 0.19 -0.10 -0.02 0.02 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.04 42 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 -0.06 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.08 -0.07 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.05 45 1 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.25 -0.29 0.26 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.03 -0.04 47 1 -0.01 0.01 0.00 0.03 0.01 0.01 0.35 0.24 -0.01 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.07 49 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.21 0.13 -0.03 50 1 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.17 -0.19 0.12 51 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.30 -0.11 0.47 52 1 -0.01 0.03 0.03 -0.02 0.09 0.10 -0.14 -0.03 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 55 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57 1 -0.03 0.00 0.01 0.01 0.01 0.00 0.09 0.02 -0.04 58 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 59 1 -0.01 0.00 0.00 0.00 0.08 0.07 -0.06 -0.05 0.06 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 61 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.02 0.03 62 1 -0.02 0.00 0.00 0.01 -0.04 -0.03 0.07 0.02 -0.02 63 1 0.00 0.01 -0.01 0.01 0.00 0.02 0.08 -0.07 0.08 97 98 99 A A A Frequencies -- 1121.4943 1124.1896 1149.2292 Red. masses -- 1.6232 4.7604 2.6008 Frc consts -- 1.2029 3.5446 2.0238 IR Inten -- 1.6255 156.2352 138.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.25 -0.28 -0.01 -0.07 0.00 0.05 2 8 0.02 -0.04 0.00 -0.16 0.28 0.02 0.04 -0.03 -0.01 3 6 -0.01 0.00 0.00 0.05 0.01 -0.01 0.07 0.07 -0.03 4 8 0.00 -0.01 0.00 -0.02 0.05 0.00 0.00 -0.02 0.00 5 6 0.01 -0.01 0.01 -0.06 0.04 -0.04 -0.06 0.10 -0.10 6 8 -0.01 0.00 0.00 0.06 -0.02 0.02 0.08 -0.05 0.05 7 6 -0.01 0.00 0.00 0.04 -0.03 0.02 -0.01 0.04 0.15 8 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 -0.03 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.09 -0.14 -0.08 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.07 0.08 0.01 11 6 -0.01 0.00 0.00 0.05 -0.03 0.00 0.01 0.01 0.01 12 6 0.00 0.01 0.00 0.03 -0.04 0.04 0.01 0.02 0.01 13 6 0.01 0.01 0.00 -0.08 -0.06 -0.01 -0.02 -0.01 -0.02 14 6 0.00 0.00 -0.01 -0.03 0.00 0.04 -0.01 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 17 1 0.01 0.03 0.01 -0.06 -0.24 -0.09 -0.15 -0.12 -0.13 18 1 -0.03 0.01 0.01 0.19 -0.09 -0.06 -0.08 0.15 -0.01 19 1 0.00 -0.01 0.01 -0.06 0.05 -0.04 0.03 0.25 -0.33 20 1 0.00 0.00 -0.01 0.03 -0.03 0.08 -0.21 0.05 0.54 21 1 0.01 0.01 0.00 -0.06 -0.09 0.00 -0.25 0.00 -0.28 22 1 0.00 0.00 0.01 -0.02 0.00 -0.06 -0.22 -0.16 -0.01 23 1 0.01 0.00 -0.01 -0.10 0.04 0.02 0.01 0.01 -0.06 24 1 0.00 -0.01 0.03 -0.04 0.06 -0.22 -0.03 -0.04 0.03 25 1 0.01 0.00 -0.02 -0.05 -0.02 0.17 0.00 -0.04 0.02 26 1 0.00 0.01 0.02 0.01 -0.03 -0.13 -0.06 0.05 0.03 27 1 -0.01 0.01 0.02 0.10 -0.09 -0.14 0.01 -0.05 -0.02 28 1 0.02 -0.01 -0.01 -0.16 0.10 0.07 -0.03 -0.03 -0.02 29 1 0.01 0.01 0.00 -0.05 -0.03 -0.01 0.03 -0.01 0.00 30 1 0.00 0.00 -0.01 0.02 0.01 0.03 -0.04 -0.06 -0.01 31 1 0.00 0.00 -0.01 0.00 0.01 0.04 0.09 0.06 0.04 32 1 0.01 -0.01 0.00 -0.04 0.07 -0.01 -0.01 0.08 -0.01 33 1 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.00 -0.03 0.02 34 1 0.00 0.00 -0.01 0.02 -0.05 0.04 0.00 0.05 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 37 6 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 0.02 -0.02 -0.02 39 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.02 40 1 -0.12 -0.09 -0.04 -0.05 0.13 0.12 -0.02 -0.01 -0.01 41 6 -0.02 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.00 42 6 0.03 0.02 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 43 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 44 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 45 1 0.08 0.09 -0.09 -0.08 -0.09 0.08 0.00 0.00 0.00 46 6 0.02 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 47 1 -0.11 -0.08 -0.01 0.09 0.10 0.02 0.00 -0.01 0.00 48 6 -0.02 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 0.00 49 1 -0.04 -0.02 0.01 0.09 0.05 0.00 0.00 0.00 0.00 50 1 0.06 0.07 -0.05 -0.03 -0.04 0.01 0.00 0.00 0.00 51 1 -0.09 0.03 -0.14 0.09 -0.04 0.15 0.00 0.00 -0.01 52 1 -0.04 -0.03 0.00 -0.08 0.03 0.04 0.01 -0.01 0.00 53 6 0.06 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 54 6 0.05 0.05 -0.08 0.02 0.03 -0.04 0.00 0.00 0.00 55 6 -0.10 0.00 0.03 -0.05 0.00 0.01 0.00 0.00 0.00 56 6 -0.09 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 57 1 0.38 0.07 -0.15 0.20 0.04 -0.07 0.00 0.00 0.00 58 6 0.00 0.03 -0.05 0.00 0.02 -0.03 0.00 0.00 0.00 59 1 -0.24 -0.24 0.27 -0.11 -0.08 0.15 0.01 0.02 0.00 60 6 0.06 -0.04 0.05 0.03 -0.02 0.03 0.00 0.00 0.00 61 1 -0.19 -0.13 0.20 -0.09 -0.06 0.09 0.00 0.00 0.00 62 1 0.18 0.07 -0.08 0.10 0.02 -0.05 0.00 -0.01 0.00 63 1 0.37 -0.27 0.35 0.18 -0.13 0.18 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1152.3324 1162.9678 1184.5023 Red. masses -- 3.5017 2.9350 1.1227 Frc consts -- 2.7396 2.3388 0.9281 IR Inten -- 32.3560 140.1015 0.3941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.04 0.04 -0.04 0.06 0.00 0.00 0.00 2 8 0.04 -0.02 -0.01 -0.02 0.04 -0.01 0.00 0.00 0.00 3 6 0.04 0.14 -0.05 -0.04 0.00 -0.07 0.00 0.00 0.00 4 8 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.06 0.12 0.18 -0.01 0.12 0.00 0.00 0.00 6 8 -0.06 0.05 -0.10 -0.10 0.04 -0.04 0.00 0.00 0.00 7 6 0.22 -0.15 0.05 -0.03 -0.04 0.08 0.00 0.00 0.00 8 8 -0.09 0.11 -0.03 -0.05 0.04 0.02 0.00 0.00 0.00 9 6 -0.14 0.04 -0.01 0.00 -0.02 -0.07 0.00 0.00 0.00 10 8 0.05 -0.01 -0.02 0.01 0.02 0.03 0.00 0.00 0.00 11 6 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.00 0.00 0.00 13 6 -0.05 -0.03 -0.03 0.02 0.02 0.02 0.00 0.00 0.00 14 6 -0.04 0.02 0.07 0.11 -0.02 -0.15 0.00 0.00 0.00 15 6 0.04 -0.03 -0.02 -0.04 0.00 0.06 0.00 0.00 0.00 16 6 0.05 -0.01 -0.01 -0.04 0.00 0.08 0.00 0.00 0.00 17 1 -0.15 -0.13 -0.13 0.08 -0.16 -0.08 0.00 0.00 0.00 18 1 -0.08 0.14 -0.02 0.12 0.15 0.01 -0.01 0.00 0.00 19 1 -0.04 -0.08 0.16 0.43 0.28 -0.18 0.00 0.00 0.00 20 1 0.28 -0.17 0.09 -0.03 -0.04 0.11 0.00 0.00 0.00 21 1 -0.27 -0.40 -0.01 -0.11 0.02 -0.19 0.00 0.00 0.00 22 1 0.16 0.12 -0.26 -0.02 -0.01 0.02 0.00 0.00 0.00 23 1 0.00 0.02 -0.09 0.00 -0.02 0.07 0.00 0.00 0.00 24 1 -0.06 -0.05 0.02 0.04 0.04 -0.02 0.00 0.00 0.00 25 1 -0.01 -0.07 0.05 0.01 0.05 -0.05 0.00 0.00 0.00 26 1 -0.10 0.07 0.04 0.07 -0.05 -0.04 0.00 0.00 0.00 27 1 0.03 -0.08 -0.04 -0.02 0.05 0.02 0.00 0.00 0.00 28 1 -0.06 -0.04 -0.02 0.04 0.03 0.02 0.00 0.00 0.00 29 1 -0.11 0.03 -0.01 0.22 0.11 0.05 0.00 0.00 0.00 30 1 0.10 0.14 0.07 -0.14 -0.10 -0.16 0.00 0.00 0.00 31 1 -0.16 -0.08 0.02 0.09 -0.01 -0.16 0.00 0.00 0.00 32 1 -0.08 0.01 0.01 0.16 -0.23 0.02 0.00 0.00 0.00 33 1 -0.09 0.11 0.05 0.09 -0.02 -0.18 0.00 0.00 0.00 34 1 0.03 -0.20 0.06 -0.09 0.25 -0.15 0.00 0.00 0.00 35 8 0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.02 0.00 -0.01 -0.03 -0.07 -0.11 0.00 0.00 0.00 39 8 -0.01 0.00 0.02 -0.02 0.00 0.05 0.00 0.00 0.00 40 1 -0.02 -0.03 -0.02 0.01 0.02 0.02 0.01 -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 -0.01 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 45 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.06 -0.11 0.12 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 47 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.16 0.08 0.03 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.06 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.42 0.22 0.07 50 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.18 -0.34 0.33 51 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.35 0.13 -0.55 52 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 62 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 63 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 103 104 105 A A A Frequencies -- 1186.7221 1187.8362 1205.0720 Red. masses -- 1.1198 3.0202 2.6360 Frc consts -- 0.9291 2.5107 2.2554 IR Inten -- 1.0798 71.7688 18.5030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.04 0.01 0.05 -0.04 2 8 0.00 0.00 0.00 0.05 -0.01 -0.01 0.00 -0.03 0.02 3 6 0.00 0.00 0.00 0.17 0.09 -0.08 0.00 -0.11 0.08 4 8 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.05 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.13 -0.01 -0.02 6 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.05 -0.04 0.04 7 6 0.00 0.00 0.00 -0.08 0.02 -0.05 0.10 -0.03 -0.01 8 8 0.00 0.00 0.00 0.01 -0.02 0.02 -0.05 0.04 0.03 9 6 0.00 0.00 0.00 0.10 0.08 0.04 -0.08 0.01 0.02 10 8 0.00 0.00 0.00 -0.13 -0.06 0.06 0.05 0.01 -0.05 11 6 0.00 0.00 0.00 0.06 0.06 0.03 0.03 0.01 0.01 12 6 0.00 0.00 0.00 0.08 0.07 0.02 0.03 0.01 0.01 13 6 0.00 0.00 0.00 -0.16 -0.13 -0.06 -0.06 -0.02 -0.02 14 6 0.00 0.00 0.00 0.03 0.01 -0.04 0.13 0.03 -0.12 15 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.06 0.00 0.06 16 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.07 -0.02 0.06 17 1 0.00 0.00 0.00 -0.32 -0.07 -0.16 -0.19 0.20 0.08 18 1 0.00 0.00 0.00 -0.25 0.13 -0.05 0.06 -0.17 0.04 19 1 0.00 0.00 0.00 0.05 0.06 -0.08 -0.29 0.02 -0.28 20 1 0.00 0.00 0.00 0.00 0.02 -0.23 0.22 -0.07 -0.09 21 1 0.00 0.00 0.00 0.13 0.07 0.09 -0.11 -0.20 0.03 22 1 0.00 0.00 0.00 -0.04 0.01 0.05 0.14 0.08 -0.07 23 1 0.00 0.00 0.00 -0.02 0.09 -0.30 -0.03 0.04 -0.08 24 1 0.00 0.00 0.00 -0.18 -0.13 -0.01 -0.06 -0.03 -0.04 25 1 0.00 0.00 0.00 -0.04 -0.20 0.16 -0.03 -0.06 0.10 26 1 0.00 0.00 0.00 -0.26 0.20 0.12 -0.08 0.06 0.01 27 1 0.00 0.00 0.00 0.09 -0.26 -0.09 0.05 -0.10 -0.06 28 1 0.00 0.00 0.00 -0.18 -0.14 -0.08 -0.08 -0.03 -0.02 29 1 0.00 0.00 0.00 0.05 0.00 0.01 0.17 0.06 0.04 30 1 0.00 0.00 0.00 -0.04 -0.04 -0.04 -0.17 -0.15 -0.17 31 1 0.00 0.00 0.00 0.03 0.00 -0.04 0.07 -0.02 -0.16 32 1 0.00 0.00 0.00 0.05 -0.04 0.00 0.19 -0.15 0.01 33 1 0.00 0.00 0.00 0.04 -0.05 -0.04 0.15 -0.15 -0.14 34 1 0.00 0.00 0.00 -0.02 0.08 -0.03 -0.06 0.29 -0.10 35 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 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 0.00 0.00 0.00 -0.02 -0.01 -0.05 -0.03 0.03 0.05 39 8 0.00 0.00 0.00 -0.02 -0.01 0.03 0.03 0.01 -0.04 40 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 0.02 0.02 0.01 41 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 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 -0.03 -0.02 0.00 0.02 0.01 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 51 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.02 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.22 0.01 -0.03 -0.03 0.00 0.00 0.01 0.00 -0.01 58 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.05 -0.07 0.10 0.00 0.01 0.01 0.00 0.01 0.00 60 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.20 -0.28 0.42 0.01 0.01 -0.02 0.00 0.00 0.01 62 1 0.44 0.02 -0.08 0.01 0.00 0.00 -0.03 0.00 0.00 63 1 -0.41 0.31 -0.40 0.00 0.00 0.00 0.01 0.00 0.01 106 107 108 A A A Frequencies -- 1210.4909 1216.0816 1217.6271 Red. masses -- 1.1303 1.3404 2.0206 Frc consts -- 0.9758 1.1679 1.7650 IR Inten -- 15.2551 47.0975 120.6890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.03 -0.06 0.03 2 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.02 3 6 0.00 0.00 0.00 0.00 -0.07 0.03 0.01 0.16 -0.05 4 8 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.07 0.00 5 6 0.00 0.00 0.00 0.04 -0.01 0.02 -0.07 0.01 -0.03 6 8 0.00 0.00 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.02 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 0.04 0.03 10 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 -0.04 0.01 11 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 -0.02 -0.01 12 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 -0.02 -0.01 13 6 0.00 0.00 0.00 -0.04 -0.03 0.00 0.08 0.04 0.01 14 6 0.00 0.00 0.00 -0.03 -0.02 0.02 0.06 0.04 -0.03 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.02 16 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.02 17 1 0.00 0.01 0.01 -0.13 0.10 0.02 0.25 -0.21 -0.06 18 1 0.00 0.00 0.00 0.06 -0.07 0.03 -0.14 0.15 -0.06 19 1 -0.01 0.00 0.00 0.15 0.02 0.10 -0.27 -0.04 -0.17 20 1 0.00 0.00 0.00 -0.04 0.01 0.05 0.08 -0.02 -0.11 21 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.03 -0.02 0.07 22 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.05 0.04 -0.01 23 1 0.00 0.00 0.00 -0.02 0.03 -0.06 0.04 -0.05 0.11 24 1 0.00 0.00 0.00 -0.04 -0.02 -0.03 0.08 0.03 0.07 25 1 0.00 0.00 0.00 -0.01 -0.04 0.05 0.03 0.07 -0.11 26 1 0.00 0.00 0.00 -0.05 0.04 0.02 0.10 -0.07 -0.02 27 1 0.00 0.00 0.00 0.03 -0.07 -0.03 -0.06 0.13 0.07 28 1 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.08 0.06 0.03 29 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 30 1 0.00 0.00 0.00 0.04 0.04 0.04 -0.07 -0.06 -0.07 31 1 0.00 0.00 0.00 -0.01 0.01 0.04 0.01 -0.02 -0.07 32 1 0.00 0.00 0.00 -0.04 0.02 0.00 0.08 -0.03 0.00 33 1 0.00 0.00 0.00 -0.04 0.06 0.01 0.07 -0.11 -0.03 34 1 0.00 0.00 0.00 0.00 -0.07 0.01 -0.01 0.10 -0.01 35 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 37 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.07 0.03 0.04 39 8 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.01 40 1 0.11 0.03 -0.02 0.08 0.04 -0.01 0.04 0.01 -0.02 41 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 42 6 0.01 0.03 -0.02 -0.01 -0.02 0.02 -0.01 -0.02 0.01 43 6 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 44 6 -0.03 -0.02 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 45 1 0.17 0.29 -0.31 -0.09 -0.15 0.16 -0.06 -0.10 0.11 46 6 -0.01 -0.03 0.03 0.01 0.01 -0.01 0.01 0.01 -0.01 47 1 0.41 0.22 0.08 -0.14 -0.08 -0.02 -0.10 -0.06 -0.02 48 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.36 -0.19 -0.07 0.21 0.11 0.03 0.15 0.08 0.02 50 1 -0.14 -0.27 0.27 0.08 0.15 -0.14 0.06 0.11 -0.11 51 1 0.01 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 52 1 0.12 0.03 -0.04 0.07 0.01 -0.03 0.04 0.00 -0.01 53 6 -0.04 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 54 6 0.03 0.00 0.00 0.04 0.00 -0.01 0.03 0.00 0.00 55 6 0.01 0.00 -0.01 0.02 0.02 -0.03 0.02 0.02 -0.03 56 6 0.00 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.01 0.02 57 1 0.29 0.01 -0.04 0.42 0.02 -0.07 0.29 0.01 -0.05 58 6 -0.02 0.01 0.00 -0.04 0.00 0.01 -0.03 0.00 0.01 59 1 0.08 0.12 -0.16 0.16 0.23 -0.31 0.12 0.18 -0.24 60 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 61 1 -0.05 -0.08 0.12 -0.12 -0.18 0.25 -0.09 -0.13 0.20 62 1 -0.19 -0.01 0.02 -0.42 -0.03 0.07 -0.33 -0.02 0.06 63 1 0.02 -0.02 0.03 0.02 -0.02 0.03 0.01 -0.01 0.02 109 110 111 A A A Frequencies -- 1226.8438 1244.1962 1248.8003 Red. masses -- 2.9188 2.9296 2.9555 Frc consts -- 2.5884 2.6720 2.7156 IR Inten -- 6.5146 178.8893 177.3177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.01 0.04 -0.02 0.00 -0.01 0.01 3 6 0.00 -0.01 0.00 -0.03 0.04 0.02 0.00 -0.03 0.00 4 8 0.00 0.00 0.00 -0.02 0.00 -0.04 0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 6 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.00 -0.03 7 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 8 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.03 -0.06 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 11 6 0.00 0.00 0.00 -0.01 0.05 -0.06 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 -0.01 0.08 -0.13 0.00 -0.01 0.02 13 6 -0.01 0.00 0.00 0.00 -0.18 0.31 -0.01 0.03 -0.06 14 6 -0.01 -0.01 0.00 0.05 0.03 0.04 0.22 0.20 0.20 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.05 16 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.09 -0.07 -0.08 17 1 0.00 0.01 0.01 -0.16 0.08 0.03 -0.03 0.02 0.00 18 1 0.00 0.00 0.00 0.05 -0.04 0.00 0.06 -0.03 0.02 19 1 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.04 0.09 20 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.12 0.06 0.02 21 1 0.00 0.00 0.00 0.04 0.04 0.02 0.02 0.05 -0.03 22 1 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.09 -0.05 -0.01 23 1 0.00 0.00 0.00 0.08 0.01 -0.28 -0.02 0.00 0.04 24 1 0.00 0.00 0.00 0.01 0.09 -0.13 -0.01 -0.02 0.03 25 1 0.00 0.00 0.01 0.11 0.04 -0.30 -0.02 -0.02 0.06 26 1 -0.01 0.00 0.00 0.08 0.00 0.34 -0.03 0.01 -0.06 27 1 0.00 -0.01 -0.01 -0.19 -0.15 0.26 0.04 0.02 -0.05 28 1 -0.01 0.00 0.00 0.32 -0.36 -0.24 -0.07 0.06 0.04 29 1 0.00 0.00 0.00 -0.03 -0.05 -0.01 -0.21 -0.24 -0.06 30 1 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.09 -0.21 -0.06 31 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.19 -0.09 -0.03 32 1 0.00 0.00 0.00 0.04 0.05 -0.01 0.18 0.25 -0.07 33 1 -0.01 0.01 0.00 0.03 -0.09 0.04 0.17 -0.49 0.22 34 1 0.00 0.00 0.00 0.03 0.03 0.05 0.16 0.13 0.27 35 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 0.10 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.05 -0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 1 0.21 0.11 -0.18 0.02 0.01 0.00 0.03 0.01 0.00 41 6 -0.19 -0.16 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.02 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.05 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.06 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.46 0.21 0.11 0.01 0.01 0.01 0.00 0.00 0.00 48 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.11 0.11 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 50 1 0.14 0.16 -0.10 0.00 0.00 0.00 0.01 0.01 -0.01 51 1 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.17 -0.12 0.14 0.00 0.00 0.00 -0.02 0.01 0.01 53 6 0.21 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.44 -0.01 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 58 6 -0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.01 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 -0.01 60 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.15 -0.11 0.18 0.01 0.01 -0.01 0.00 0.00 0.00 62 1 -0.10 -0.04 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 63 1 -0.06 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1262.9501 1267.7111 1286.3559 Red. masses -- 1.6718 1.8615 2.3117 Frc consts -- 1.5711 1.7626 2.2537 IR Inten -- 65.7369 33.4306 284.7044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.01 0.00 0.07 -0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.05 0.03 -0.04 0.01 -0.03 0.01 3 6 0.02 0.02 0.00 -0.14 -0.09 -0.06 -0.02 0.01 -0.09 4 8 0.00 -0.01 0.00 0.03 0.03 0.02 0.02 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.03 6 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 0.01 7 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.04 -0.03 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 -0.04 0.02 9 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 0.03 10 8 -0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.01 11 6 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.04 -0.02 12 6 0.00 0.00 0.00 0.04 0.01 0.00 0.01 -0.02 -0.01 13 6 0.02 0.00 -0.01 -0.12 -0.01 0.03 -0.08 0.10 0.06 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.11 0.21 -0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.01 17 1 -0.06 0.02 -0.01 0.59 -0.22 -0.01 -0.30 0.06 -0.03 18 1 0.06 -0.03 0.01 -0.44 0.32 -0.10 0.41 -0.10 0.09 19 1 0.00 0.01 -0.03 -0.08 -0.10 0.09 0.11 0.14 -0.17 20 1 0.02 0.00 -0.02 -0.12 0.03 0.13 -0.06 0.02 0.16 21 1 0.01 0.00 0.01 -0.13 -0.07 -0.10 -0.12 -0.06 -0.09 22 1 -0.02 -0.01 -0.01 0.14 0.06 0.09 0.02 0.00 0.02 23 1 0.01 -0.01 0.01 -0.08 0.05 -0.06 -0.11 0.04 0.03 24 1 0.01 0.00 0.02 -0.06 0.01 -0.13 0.02 0.07 -0.16 25 1 0.00 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.10 0.06 26 1 0.00 0.00 0.00 -0.02 0.03 -0.02 0.10 -0.06 -0.09 27 1 -0.01 0.02 0.01 0.06 -0.15 -0.07 0.05 -0.08 -0.10 28 1 0.00 0.02 0.01 -0.03 -0.12 -0.06 0.08 -0.09 -0.04 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 0.20 0.05 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.18 -0.13 31 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.21 -0.17 -0.10 32 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 -0.26 0.00 33 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.10 -0.16 0.05 34 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.26 0.05 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.00 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 37 6 0.00 0.03 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.07 0.02 0.06 0.05 0.00 0.02 39 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 40 1 0.48 0.14 -0.13 0.04 0.01 -0.02 0.03 0.01 0.01 41 6 -0.10 -0.06 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 42 6 -0.02 -0.04 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.05 -0.06 0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 46 6 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.17 0.07 0.05 0.02 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.12 0.08 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 50 1 0.11 0.15 -0.12 0.02 0.03 -0.02 0.00 0.00 0.00 51 1 0.05 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.53 0.11 -0.18 0.09 0.02 -0.03 -0.02 0.00 0.00 53 6 -0.13 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 54 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.03 -0.04 0.07 0.00 0.00 0.01 0.00 0.00 0.00 56 6 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.16 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 58 6 0.03 0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 59 1 -0.07 -0.10 0.15 -0.01 -0.01 0.01 0.00 0.01 0.00 60 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.13 0.13 -0.19 0.02 0.02 -0.03 -0.01 -0.01 0.01 62 1 0.23 0.04 -0.07 0.02 0.01 -0.01 -0.01 0.00 0.00 63 1 0.07 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1287.5842 1309.0034 1310.3420 Red. masses -- 2.0623 3.1257 1.6581 Frc consts -- 2.0144 3.1556 1.6773 IR Inten -- 69.7601 67.7160 31.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 8 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.02 -0.02 -0.02 3 6 0.02 -0.02 0.10 0.02 0.00 0.02 0.04 -0.01 0.05 4 8 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.01 5 6 -0.02 -0.03 0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.03 6 8 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 7 6 0.02 0.02 0.02 0.01 0.00 0.02 0.01 -0.01 0.07 8 8 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 9 6 -0.02 -0.02 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.06 10 8 0.01 0.01 -0.02 -0.01 0.01 0.00 -0.02 0.03 0.02 11 6 -0.03 0.04 0.02 0.01 -0.02 -0.01 0.03 -0.04 -0.02 12 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 6 0.09 -0.11 -0.06 -0.04 0.06 0.03 -0.08 0.12 0.06 14 6 -0.08 0.15 -0.05 0.00 -0.01 0.01 -0.01 -0.01 0.02 15 6 0.03 -0.05 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 16 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.36 -0.08 0.04 -0.02 0.00 0.00 0.12 -0.07 -0.02 18 1 -0.48 0.12 -0.10 -0.05 -0.02 -0.01 -0.26 0.03 -0.04 19 1 0.24 0.19 -0.12 0.01 0.04 -0.08 -0.06 0.10 -0.29 20 1 0.11 -0.03 0.03 0.09 -0.02 -0.09 0.31 -0.07 -0.28 21 1 0.12 0.10 0.08 0.10 0.07 0.07 0.35 0.24 0.21 22 1 -0.12 -0.07 -0.07 -0.09 -0.04 -0.04 -0.32 -0.16 -0.15 23 1 0.13 -0.05 -0.03 -0.07 0.02 0.02 -0.14 0.05 0.04 24 1 -0.02 -0.07 0.17 0.02 0.03 -0.07 0.03 0.06 -0.15 25 1 0.01 -0.11 -0.08 -0.01 0.07 0.04 -0.01 0.14 0.08 26 1 -0.10 0.06 0.10 0.06 -0.04 -0.06 0.13 -0.07 -0.12 27 1 -0.06 0.08 0.11 0.03 -0.04 -0.06 0.07 -0.09 -0.14 28 1 -0.08 0.10 0.04 0.05 -0.05 -0.02 0.11 -0.12 -0.04 29 1 -0.09 0.14 0.04 0.01 -0.01 0.00 -0.01 -0.02 -0.01 30 1 0.00 0.12 -0.10 0.00 -0.01 0.01 0.01 -0.02 0.02 31 1 -0.15 -0.12 -0.07 0.01 0.01 0.01 -0.01 0.01 0.02 32 1 0.03 -0.19 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 33 1 0.08 -0.12 0.04 -0.01 0.02 0.00 -0.02 0.02 0.02 34 1 0.00 -0.19 0.04 0.00 0.01 0.00 0.01 0.01 0.01 35 8 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.01 0.00 36 6 0.00 0.01 -0.01 0.12 0.06 -0.05 -0.03 -0.01 0.00 37 6 0.01 0.00 0.00 0.10 0.05 -0.06 -0.01 -0.01 0.02 38 6 -0.07 -0.04 -0.01 -0.02 0.00 0.00 -0.04 -0.01 0.00 39 8 0.04 0.01 -0.03 0.01 0.00 -0.01 0.02 0.00 -0.02 40 1 -0.06 -0.02 -0.01 -0.28 -0.03 0.02 0.02 -0.01 -0.01 41 6 0.00 -0.01 0.01 -0.03 -0.13 0.19 0.01 0.02 -0.03 42 6 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.01 43 6 0.00 0.00 0.00 -0.09 -0.04 -0.04 0.02 0.01 0.01 44 6 0.00 0.00 0.00 -0.07 0.00 -0.06 0.01 0.00 0.01 45 1 0.01 0.02 -0.02 0.12 0.26 -0.29 -0.02 -0.05 0.05 46 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.01 0.01 47 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.01 0.00 0.00 48 6 0.00 0.00 0.00 0.03 -0.01 0.05 -0.01 0.00 -0.01 49 1 0.01 0.01 0.00 0.34 0.23 0.01 -0.06 -0.04 0.00 50 1 0.00 -0.01 0.01 0.00 -0.04 0.07 0.00 0.01 -0.01 51 1 0.00 0.00 0.00 -0.04 0.02 -0.07 0.01 0.00 0.01 52 1 0.02 -0.01 -0.01 -0.26 -0.03 0.00 0.09 0.00 -0.01 53 6 -0.01 -0.01 0.01 -0.07 -0.11 0.16 0.01 0.02 -0.03 54 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 55 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 56 6 0.00 0.00 0.00 0.06 0.02 -0.04 -0.01 -0.01 0.01 57 1 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 -0.05 0.03 -0.04 0.01 -0.01 0.01 59 1 0.00 0.00 -0.01 0.10 0.19 -0.26 -0.02 -0.05 0.04 60 6 0.00 0.00 0.00 0.02 -0.02 0.02 -0.01 0.00 -0.01 61 1 0.01 0.01 -0.01 0.05 0.01 -0.02 -0.01 0.00 0.00 62 1 0.02 0.00 -0.01 0.28 0.05 -0.10 -0.05 -0.01 0.02 63 1 0.00 0.00 -0.01 -0.05 0.04 -0.05 0.01 -0.01 0.01 118 119 120 A A A Frequencies -- 1329.9177 1332.1119 1340.0483 Red. masses -- 1.8910 1.7520 2.8127 Frc consts -- 1.9705 1.8317 2.9759 IR Inten -- 22.4478 10.4698 1.6705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 2 8 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 3 6 0.03 0.04 0.05 0.10 0.03 0.10 -0.04 -0.01 -0.04 4 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.10 -0.06 0.10 0.03 0.06 -0.11 0.01 -0.01 0.01 6 8 0.01 0.01 -0.02 -0.02 0.01 0.04 0.00 0.00 -0.01 7 6 0.03 0.07 -0.11 0.00 -0.03 -0.01 -0.01 0.00 0.02 8 8 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.02 0.08 -0.02 0.00 0.01 0.01 0.00 -0.01 10 8 0.01 -0.02 -0.03 0.00 -0.02 -0.02 0.00 0.01 0.01 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 12 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.04 0.03 -0.02 0.09 0.04 0.01 -0.03 -0.01 14 6 0.03 -0.06 0.05 0.02 0.03 -0.05 0.00 0.00 0.01 15 6 -0.01 0.02 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.02 -0.06 -0.02 -0.04 -0.06 0.04 0.02 18 1 -0.18 -0.02 -0.03 -0.36 -0.04 -0.06 0.15 0.00 0.02 19 1 0.48 0.45 -0.25 0.18 -0.21 0.65 -0.10 -0.02 -0.11 20 1 -0.37 0.23 0.03 -0.08 -0.06 0.27 0.06 -0.01 -0.08 21 1 -0.22 -0.14 -0.10 -0.07 -0.10 0.00 0.01 0.03 -0.02 22 1 0.18 0.07 0.01 0.13 0.07 0.08 -0.03 -0.02 -0.02 23 1 -0.04 0.01 0.02 -0.08 0.02 0.03 0.03 -0.01 -0.01 24 1 0.03 0.02 -0.03 0.05 0.05 -0.06 -0.01 -0.01 0.02 25 1 -0.01 0.06 0.02 -0.01 0.11 0.04 0.00 -0.04 -0.02 26 1 0.06 -0.03 -0.03 0.11 -0.06 -0.08 -0.04 0.02 0.03 27 1 0.02 -0.02 -0.04 0.04 -0.04 -0.09 -0.01 0.02 0.04 28 1 0.05 -0.03 -0.01 0.11 -0.07 -0.02 -0.04 0.03 0.01 29 1 0.03 -0.09 -0.02 0.02 0.04 0.01 -0.01 0.00 0.00 30 1 0.01 -0.07 0.07 -0.03 0.03 -0.06 0.00 0.00 0.00 31 1 0.02 0.04 0.03 0.01 -0.02 -0.05 -0.01 0.00 0.01 32 1 -0.03 0.12 0.00 0.06 -0.08 0.00 -0.01 0.00 0.00 33 1 -0.06 0.06 0.01 0.06 -0.06 -0.03 -0.01 0.00 0.02 34 1 0.02 0.10 0.00 -0.02 -0.01 0.00 0.01 0.01 0.01 35 8 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 6 -0.02 0.01 -0.01 -0.02 0.02 -0.02 -0.07 0.07 -0.10 37 6 0.01 -0.01 0.02 0.02 -0.02 0.02 0.04 -0.08 0.11 38 6 -0.03 -0.07 0.01 -0.04 -0.01 -0.04 0.01 0.01 0.01 39 8 0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.07 -0.01 -0.01 -0.15 -0.01 0.00 -0.38 0.05 0.00 41 6 0.01 0.00 0.00 0.01 0.00 0.01 0.07 -0.04 0.12 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.05 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 -0.02 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.04 -0.03 45 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.07 -0.08 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.07 -0.07 47 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.03 -0.03 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.07 49 1 0.00 0.00 0.00 0.02 0.01 0.00 0.23 0.13 0.03 50 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.09 -0.16 0.15 51 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 52 1 0.09 0.00 0.00 0.17 0.01 -0.01 0.51 0.02 0.02 53 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.05 0.09 -0.12 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 56 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.05 0.08 57 1 0.01 0.00 0.00 0.02 0.00 0.00 0.09 -0.01 0.00 58 6 0.01 0.00 0.00 0.01 0.00 0.00 0.10 -0.01 0.01 59 1 -0.01 -0.02 0.03 -0.01 -0.02 0.04 -0.07 -0.13 0.18 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 -0.04 61 1 0.00 0.01 -0.01 0.01 0.02 -0.03 0.06 0.11 -0.15 62 1 -0.04 0.00 0.01 -0.04 0.00 0.01 -0.30 -0.03 0.08 63 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 121 122 123 A A A Frequencies -- 1350.4790 1360.6209 1362.9365 Red. masses -- 2.0300 1.4386 2.0442 Frc consts -- 2.1813 1.5691 2.2373 IR Inten -- 24.3442 7.6099 23.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.02 0.03 0.01 0.05 0.01 0.00 0.02 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.02 0.00 -0.01 0.06 0.00 0.01 0.02 0.00 0.01 6 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.02 -0.01 -0.02 -0.09 0.03 0.09 -0.03 0.01 0.02 8 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.01 9 6 -0.01 0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.01 0.01 0.01 0.02 0.01 0.00 0.01 0.01 14 6 0.01 0.00 -0.01 -0.03 0.01 0.03 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.07 -0.03 -0.01 -0.04 0.00 -0.02 -0.01 -0.01 -0.02 18 1 -0.06 0.00 -0.01 -0.19 -0.02 -0.03 -0.09 -0.02 -0.01 19 1 0.10 0.01 0.12 -0.24 -0.04 -0.29 -0.08 -0.01 -0.10 20 1 -0.08 0.01 0.09 0.23 -0.04 -0.28 0.05 0.00 -0.08 21 1 0.06 0.02 0.06 -0.35 -0.17 -0.30 -0.12 -0.05 -0.10 22 1 -0.06 -0.04 -0.05 0.43 0.23 0.27 0.17 0.09 0.09 23 1 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 1 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.00 0.00 25 1 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.01 0.01 26 1 0.02 -0.01 -0.01 0.03 -0.02 -0.01 0.01 -0.01 0.00 27 1 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 28 1 0.01 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 29 1 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 -0.03 0.00 0.03 -0.01 0.00 0.01 32 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.00 33 1 0.01 0.00 -0.02 -0.01 -0.02 0.05 0.00 -0.01 0.02 34 1 -0.01 -0.01 -0.01 0.02 -0.05 0.03 0.00 -0.02 0.01 35 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.06 -0.04 0.06 0.00 -0.01 0.01 0.06 0.00 0.01 37 6 -0.09 0.03 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 38 6 0.00 -0.01 -0.01 -0.05 0.01 -0.02 -0.02 0.00 -0.01 39 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.61 0.08 -0.05 0.08 0.01 -0.01 -0.01 -0.02 0.02 41 6 0.02 -0.02 0.05 0.00 0.00 0.00 -0.02 -0.02 0.02 42 6 0.04 0.07 -0.06 0.02 0.03 -0.02 -0.05 -0.07 0.06 43 6 -0.09 -0.05 -0.01 -0.03 -0.02 0.00 0.07 0.05 0.00 44 6 -0.06 -0.03 -0.01 -0.01 -0.01 0.00 0.04 0.03 -0.01 45 1 -0.06 -0.13 0.14 -0.05 -0.10 0.11 0.16 0.29 -0.33 46 6 0.03 0.04 -0.04 0.01 0.01 -0.01 -0.01 -0.03 0.03 47 1 0.20 0.11 0.05 0.12 0.06 0.03 -0.35 -0.18 -0.08 48 6 0.05 -0.02 0.08 0.02 -0.01 0.03 -0.05 0.02 -0.08 49 1 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.16 0.10 0.01 50 1 0.02 0.03 -0.03 0.02 0.03 -0.03 -0.04 -0.08 0.08 51 1 -0.11 0.04 -0.18 -0.05 0.02 -0.08 0.13 -0.05 0.21 52 1 -0.51 -0.03 0.05 0.01 0.00 -0.01 -0.36 -0.05 0.07 53 6 -0.01 0.04 -0.05 0.01 0.00 0.00 -0.04 0.03 -0.03 54 6 0.08 0.01 -0.02 -0.01 0.00 0.00 0.10 0.01 -0.03 55 6 -0.03 -0.03 0.05 0.01 0.01 -0.01 -0.05 -0.05 0.07 56 6 -0.03 -0.03 0.04 0.00 0.01 -0.01 -0.03 -0.04 0.06 57 1 -0.13 0.00 0.02 0.04 0.00 0.00 -0.23 0.00 0.03 58 6 0.05 0.00 0.00 -0.01 0.00 0.00 0.08 0.01 -0.02 59 1 0.02 0.03 -0.04 -0.01 -0.01 0.03 0.08 0.15 -0.20 60 6 -0.04 0.03 -0.04 0.01 -0.01 0.01 -0.07 0.05 -0.07 61 1 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 62 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 63 1 0.10 -0.08 0.10 -0.01 0.01 -0.01 0.13 -0.10 0.13 124 125 126 A A A Frequencies -- 1374.4654 1380.2069 1386.1502 Red. masses -- 1.3545 1.4894 1.4931 Frc consts -- 1.5076 1.6716 1.6903 IR Inten -- 27.8549 8.4739 13.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.02 -0.05 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 -0.08 -0.05 -0.08 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.05 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 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 -0.01 0.00 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.03 0.01 0.01 0.04 -0.02 -0.02 0.03 -0.02 0.00 18 1 0.03 0.01 0.00 -0.01 -0.01 0.00 0.13 0.01 0.02 19 1 0.03 0.00 0.02 -0.01 0.00 0.00 0.57 0.15 0.30 20 1 0.04 -0.02 0.00 -0.01 0.00 0.00 0.61 -0.23 -0.17 21 1 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.09 -0.04 -0.09 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.02 0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 26 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 27 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 28 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.04 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 33 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 34 1 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.01 0.03 35 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 36 6 -0.05 0.00 -0.02 -0.07 -0.02 0.00 0.00 0.00 0.00 37 6 0.05 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.04 -0.05 0.09 39 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.03 40 1 -0.27 -0.04 0.03 0.50 0.16 -0.07 0.05 0.01 0.00 41 6 0.00 0.02 -0.03 0.07 0.01 0.04 0.00 0.00 0.00 42 6 0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 43 6 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.00 44 6 0.01 0.00 0.01 -0.05 -0.03 -0.01 0.00 0.00 0.00 45 1 -0.09 -0.15 0.17 0.07 0.13 -0.13 0.01 0.02 -0.02 46 6 0.00 0.00 0.00 0.01 0.03 -0.05 0.00 0.00 0.00 47 1 0.16 0.08 0.03 -0.29 -0.16 -0.06 -0.02 -0.01 0.00 48 6 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 49 1 -0.13 -0.08 -0.01 0.22 0.12 0.05 0.01 0.01 0.00 50 1 0.03 0.06 -0.06 -0.12 -0.20 0.18 0.00 -0.01 0.01 51 1 -0.06 0.02 -0.09 0.10 -0.04 0.16 0.01 0.00 0.01 52 1 0.30 0.03 -0.05 0.38 0.08 -0.10 -0.05 -0.01 0.01 53 6 0.01 -0.04 0.05 0.08 -0.02 0.02 0.00 0.00 0.00 54 6 0.06 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 55 6 -0.04 -0.04 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.01 0.04 -0.05 0.00 0.00 0.00 57 1 -0.43 -0.01 0.06 -0.20 -0.01 0.04 0.02 0.00 0.00 58 6 0.00 0.01 -0.01 -0.07 -0.01 0.02 0.00 0.00 0.00 59 1 0.18 0.28 -0.39 0.03 0.04 -0.06 -0.01 -0.02 0.03 60 6 -0.05 0.04 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 61 1 -0.09 -0.12 0.18 -0.11 -0.13 0.19 0.00 0.01 -0.01 62 1 0.27 0.02 -0.06 0.20 0.01 -0.03 -0.02 0.00 0.00 63 1 0.17 -0.13 0.16 0.07 -0.05 0.07 -0.01 0.01 -0.01 127 128 129 A A A Frequencies -- 1400.3267 1405.6933 1414.1745 Red. masses -- 1.5509 1.4547 1.4203 Frc consts -- 1.7918 1.6936 1.6736 IR Inten -- 15.4605 50.5549 48.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 -0.05 0.01 0.00 0.01 0.03 0.01 0.01 2 8 0.02 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.09 -0.01 0.06 -0.02 0.00 -0.02 -0.03 0.00 -0.01 4 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.02 -0.01 0.05 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 10 8 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.03 -0.04 0.14 12 6 -0.02 0.04 0.03 0.01 -0.01 -0.01 -0.04 0.03 0.05 13 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.04 -0.01 -0.07 14 6 0.00 -0.01 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 15 6 0.01 0.01 0.01 0.07 0.09 0.04 0.00 0.00 0.00 16 6 0.00 0.01 0.00 -0.02 0.11 -0.02 0.00 0.00 0.00 17 1 0.62 -0.01 0.27 -0.06 0.00 -0.03 -0.13 0.02 -0.03 18 1 0.56 0.06 0.03 -0.04 -0.01 0.00 -0.10 0.01 -0.01 19 1 0.04 0.01 0.02 0.09 0.01 0.07 -0.01 0.00 -0.01 20 1 -0.05 0.04 -0.07 -0.16 0.13 -0.23 0.01 0.00 0.02 21 1 -0.08 -0.07 -0.04 0.01 0.01 -0.01 0.03 0.02 0.02 22 1 0.04 0.03 0.02 0.00 0.01 -0.03 0.02 0.01 0.02 23 1 -0.03 0.02 -0.07 0.00 0.00 0.02 -0.04 -0.02 -0.54 24 1 -0.05 0.01 -0.06 0.00 -0.01 0.01 -0.05 0.31 -0.36 25 1 0.04 0.00 -0.05 -0.01 0.00 0.02 0.29 0.19 -0.42 26 1 0.15 -0.04 -0.12 -0.03 0.01 0.02 0.10 -0.02 -0.15 27 1 0.04 -0.16 -0.13 -0.01 0.03 0.03 0.06 -0.04 -0.18 28 1 0.06 -0.18 -0.05 -0.02 0.03 0.01 0.11 -0.14 -0.01 29 1 -0.03 -0.04 0.00 -0.25 -0.33 0.02 -0.01 -0.01 0.00 30 1 -0.01 -0.04 -0.03 -0.12 -0.32 -0.22 -0.01 -0.02 -0.01 31 1 -0.03 -0.01 -0.03 -0.29 -0.09 -0.21 -0.01 0.00 -0.01 32 1 0.00 -0.05 -0.01 0.05 -0.36 -0.07 0.00 -0.01 0.00 33 1 0.02 -0.03 0.02 0.21 -0.22 0.11 0.01 -0.01 0.01 34 1 -0.01 -0.04 0.01 -0.07 -0.33 0.11 0.00 -0.01 0.01 35 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.02 -0.05 0.01 -0.01 0.02 0.00 -0.01 0.01 39 8 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.07 0.00 0.02 0.00 0.00 0.00 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 0.00 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 0.00 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 0.00 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 1415.4069 1420.1938 1430.1924 Red. masses -- 1.2917 1.3876 1.3193 Frc consts -- 1.5246 1.6490 1.5899 IR Inten -- 53.5242 53.3674 2.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 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 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 -0.01 -0.03 4 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 0.01 6 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.03 0.04 -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 -0.08 -0.03 -0.11 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 11 6 0.00 0.00 0.00 -0.01 0.04 -0.05 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 -0.09 0.09 0.08 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 -0.05 -0.03 0.00 0.00 0.00 14 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 15 6 -0.08 -0.05 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.04 0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.15 0.01 -0.07 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 -0.10 -0.02 0.00 0.06 0.01 0.01 19 1 -0.05 0.01 -0.05 0.00 0.00 0.00 0.07 0.07 -0.03 20 1 -0.05 0.02 0.01 0.02 -0.01 0.01 -0.02 0.03 0.15 21 1 0.03 0.01 0.03 0.01 0.02 0.00 0.43 0.08 0.36 22 1 0.02 0.01 0.02 -0.02 -0.02 -0.02 0.44 0.28 0.58 23 1 0.00 0.00 0.00 0.19 -0.07 0.27 0.03 -0.01 0.04 24 1 0.00 0.00 0.00 0.01 -0.10 0.16 -0.01 -0.01 0.00 25 1 0.00 0.00 0.00 -0.13 -0.26 0.14 -0.01 -0.05 0.01 26 1 0.00 0.00 0.00 0.42 -0.13 -0.23 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.09 -0.33 -0.36 0.00 0.00 0.01 28 1 0.00 0.00 0.00 0.26 -0.34 -0.06 -0.01 0.00 0.00 29 1 0.39 0.18 -0.04 -0.01 -0.01 0.00 -0.03 0.00 0.00 30 1 0.15 0.23 0.35 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 31 1 0.26 0.10 0.14 -0.01 0.00 0.00 -0.03 -0.01 0.01 32 1 0.16 -0.38 -0.10 0.00 -0.01 0.00 0.00 0.02 0.00 33 1 0.21 -0.25 0.13 0.01 -0.01 0.00 -0.01 0.01 0.00 34 1 -0.01 -0.34 0.23 0.00 -0.01 0.00 0.01 0.02 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 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 0.01 0.00 0.02 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 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 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 133 134 135 A A A Frequencies -- 1437.4609 1442.3248 1472.3170 Red. masses -- 1.4827 5.6541 1.0442 Frc consts -- 1.8051 6.9301 1.3337 IR Inten -- 9.0847 117.5399 0.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 0.02 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.04 0.09 -0.10 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 6 0.02 0.00 0.05 0.16 0.10 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 7 6 -0.06 0.04 -0.14 0.01 -0.02 -0.02 0.00 0.00 0.00 8 8 0.00 0.03 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.01 -0.03 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 10 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.02 0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 -0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 14 6 0.02 -0.06 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 15 6 0.03 0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.01 0.15 -0.15 -0.07 0.02 -0.01 -0.01 18 1 0.00 0.00 0.00 0.34 -0.06 0.08 0.00 -0.02 0.01 19 1 -0.13 0.01 -0.15 -0.47 -0.25 -0.02 0.00 0.00 0.00 20 1 0.50 -0.37 0.60 -0.16 0.01 0.27 0.00 0.00 0.00 21 1 -0.01 -0.05 0.03 0.05 0.02 0.05 -0.01 0.00 -0.01 22 1 -0.09 -0.07 0.05 0.03 0.02 0.04 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.05 0.03 0.03 -0.16 0.10 0.23 24 1 0.00 0.00 0.00 -0.05 -0.05 -0.01 -0.39 -0.21 -0.17 25 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.14 -0.21 -0.24 26 1 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.10 0.00 0.34 27 1 0.00 0.01 0.01 -0.01 -0.03 0.02 0.14 0.10 -0.34 28 1 0.00 0.01 0.00 -0.04 -0.02 -0.01 0.44 0.26 0.15 29 1 -0.17 -0.01 0.01 -0.05 -0.03 0.01 0.00 0.00 0.00 30 1 -0.07 -0.20 -0.11 -0.02 0.04 -0.07 0.00 0.00 0.00 31 1 -0.15 -0.01 0.07 0.04 0.00 -0.06 0.00 0.00 0.00 32 1 0.05 -0.09 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 33 1 0.05 -0.05 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 34 1 0.00 -0.10 0.08 0.00 0.00 0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.02 0.11 0.01 0.00 0.00 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 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 38 6 -0.01 0.01 -0.03 -0.25 -0.29 0.32 0.00 0.00 0.00 39 8 0.00 0.00 0.01 0.15 0.05 -0.19 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 0.04 0.02 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 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.01 0.00 0.00 -0.07 -0.02 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1475.0716 1476.1044 1480.3098 Red. masses -- 1.0509 1.0570 1.0541 Frc consts -- 1.3472 1.3569 1.3610 IR Inten -- 0.7840 2.9848 5.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 0.02 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 15 6 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 16 6 0.01 0.00 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.01 0.04 -0.01 0.00 0.00 0.00 19 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.06 -0.03 0.03 0.00 0.00 0.01 -0.05 0.04 -0.06 21 1 0.00 -0.03 0.01 -0.01 0.05 -0.02 0.00 0.11 -0.03 22 1 -0.02 -0.01 0.03 0.03 0.00 -0.04 0.08 0.02 -0.09 23 1 0.00 0.00 0.00 0.25 -0.11 0.07 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.01 0.12 -0.13 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.04 -0.26 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.01 -0.41 0.19 -0.39 0.01 -0.01 0.01 27 1 0.00 0.00 0.00 0.12 0.54 -0.11 0.00 -0.02 0.00 28 1 0.00 0.00 0.00 0.15 -0.32 -0.08 0.00 0.01 0.00 29 1 -0.16 -0.30 0.01 -0.01 0.00 0.00 -0.29 0.20 0.04 30 1 -0.04 0.47 -0.25 0.00 0.01 -0.01 -0.09 0.10 -0.28 31 1 0.40 0.01 -0.41 0.01 0.00 0.00 0.17 0.08 0.18 32 1 -0.09 -0.21 -0.03 0.01 0.00 0.00 0.57 0.09 -0.07 33 1 -0.17 0.04 0.32 0.00 0.00 0.00 -0.08 0.20 -0.30 34 1 0.13 0.20 0.13 0.00 0.00 0.01 0.16 -0.09 0.41 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 -0.01 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 0.01 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 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 52 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1483.9242 1489.3386 1494.2657 Red. masses -- 1.0881 2.3144 1.0900 Frc consts -- 1.4117 3.0247 1.4339 IR Inten -- 16.4953 17.0385 6.9397 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 0.01 0.00 3 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.05 0.05 0.00 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.01 0.02 0.02 18 1 0.02 -0.01 0.01 0.01 -0.04 0.01 0.03 0.04 -0.01 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.05 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.67 -0.15 0.00 0.00 0.00 0.01 0.07 0.00 22 1 0.50 0.08 -0.46 0.00 0.00 0.01 0.06 0.01 -0.03 23 1 0.00 0.00 0.02 0.01 0.00 0.01 -0.31 0.15 -0.20 24 1 -0.03 -0.01 -0.03 -0.02 0.00 -0.02 0.21 -0.15 0.40 25 1 0.01 -0.03 -0.02 0.01 -0.03 -0.02 -0.06 0.53 0.19 26 1 0.05 -0.02 0.02 0.00 0.00 -0.02 -0.18 0.08 0.00 27 1 -0.02 -0.06 0.04 -0.01 0.00 0.02 0.12 0.21 -0.26 28 1 -0.06 0.02 0.00 -0.02 -0.01 -0.01 0.31 -0.05 0.03 29 1 0.02 -0.03 0.00 -0.05 0.03 0.01 -0.05 0.05 0.01 30 1 0.00 0.00 0.01 -0.01 0.03 -0.05 -0.02 0.01 -0.05 31 1 0.00 -0.01 -0.03 0.04 0.01 0.02 0.03 0.02 0.05 32 1 -0.12 -0.03 0.01 -0.01 0.01 0.00 -0.05 0.00 0.01 33 1 0.02 -0.05 0.07 0.02 -0.01 -0.01 0.02 -0.03 0.02 34 1 -0.03 0.02 -0.08 -0.02 -0.02 -0.02 -0.02 -0.01 -0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.05 0.03 -0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 -0.06 -0.03 0.03 0.00 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 -0.01 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 -0.04 0.01 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.06 -0.03 0.10 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.07 -0.05 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.05 -0.06 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.06 0.07 -0.05 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.02 0.13 -0.19 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.08 -0.08 0.05 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.07 0.02 -0.09 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.06 -0.01 0.07 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.20 -0.06 -0.11 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.09 0.24 -0.28 0.00 0.00 0.00 51 1 0.00 0.00 0.01 -0.23 0.10 -0.39 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 53 6 0.00 0.00 0.00 -0.06 0.06 -0.07 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 -0.04 0.06 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.07 0.01 -0.03 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.07 0.04 -0.07 0.00 0.00 0.00 57 1 0.01 0.00 0.00 0.05 -0.05 0.06 0.00 0.00 0.00 58 6 -0.01 0.00 0.00 -0.06 -0.04 0.06 0.00 0.00 0.00 59 1 0.00 -0.01 0.00 -0.01 -0.13 0.17 0.00 0.00 0.01 60 6 0.00 0.00 0.00 -0.06 0.03 -0.04 0.00 0.00 0.00 61 1 0.00 0.00 0.00 -0.08 -0.20 0.28 0.00 -0.01 0.01 62 1 0.02 0.00 0.00 0.20 -0.03 0.03 0.01 0.00 0.00 63 1 0.01 0.00 0.00 0.24 -0.19 0.25 0.01 -0.01 0.01 142 143 144 A A A Frequencies -- 1495.5804 1496.2961 1498.7078 Red. masses -- 1.0760 1.0907 2.1219 Frc consts -- 1.4180 1.4388 2.8081 IR Inten -- 12.1222 4.0596 23.5782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 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 0.00 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 -0.01 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 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.05 0.02 -0.03 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.04 0.01 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 17 1 -0.01 0.09 0.13 0.00 0.00 -0.01 0.02 -0.03 -0.04 18 1 0.03 0.16 -0.05 0.00 -0.01 0.00 0.00 -0.05 0.02 19 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 20 1 0.00 0.00 0.01 0.05 -0.04 0.07 -0.02 0.01 -0.02 21 1 0.00 0.02 0.00 0.00 0.05 -0.01 0.00 0.03 -0.01 22 1 0.01 0.00 -0.02 0.03 0.00 -0.02 0.02 0.00 -0.03 23 1 0.41 -0.22 -0.19 -0.05 0.03 -0.02 0.09 -0.05 -0.05 24 1 0.35 0.36 -0.03 0.02 -0.03 0.05 0.08 0.08 -0.01 25 1 -0.15 -0.09 0.23 0.00 0.07 0.02 -0.03 -0.02 0.05 26 1 0.00 -0.03 0.36 -0.02 0.01 -0.01 -0.01 0.00 0.07 27 1 0.08 -0.07 -0.21 0.01 0.03 -0.02 0.02 -0.01 -0.05 28 1 0.25 0.28 0.13 0.03 -0.02 0.00 0.06 0.06 0.03 29 1 0.02 -0.03 0.00 0.38 -0.35 -0.05 -0.06 0.12 0.01 30 1 0.01 0.00 0.02 0.12 -0.12 0.36 -0.02 -0.05 -0.05 31 1 -0.01 -0.01 -0.03 -0.26 -0.13 -0.33 -0.01 0.02 0.13 32 1 0.02 0.01 0.00 0.33 -0.01 -0.04 -0.06 -0.07 0.00 33 1 0.00 0.01 -0.02 -0.19 0.21 -0.06 -0.03 -0.01 0.10 34 1 0.00 -0.01 0.01 0.19 0.09 0.32 0.02 0.06 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 38 6 -0.01 -0.01 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 -0.01 -0.01 0.00 0.02 0.01 0.00 0.20 0.08 -0.03 41 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.06 -0.02 0.08 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.03 -0.01 43 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.05 -0.05 44 6 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.05 -0.03 45 1 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.07 -0.12 46 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.06 0.02 47 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.14 -0.03 -0.09 48 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.05 -0.01 0.07 49 1 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.19 -0.07 -0.09 50 1 0.00 -0.01 0.01 0.01 0.02 -0.03 0.03 0.15 -0.20 51 1 0.02 -0.01 0.02 -0.03 0.01 -0.04 -0.20 0.08 -0.32 52 1 -0.02 0.00 0.01 0.01 0.00 0.00 0.19 0.04 -0.06 53 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.08 -0.05 0.07 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.04 -0.06 55 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.02 56 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 -0.03 0.06 57 1 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.13 0.04 -0.05 58 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.04 -0.06 59 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.11 -0.14 60 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.04 0.05 61 1 -0.01 -0.02 0.03 0.00 0.01 -0.01 0.04 0.17 -0.24 62 1 0.03 0.00 0.00 -0.01 0.00 0.00 -0.24 0.03 -0.02 63 1 0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.26 0.20 -0.26 145 146 147 A A A Frequencies -- 1503.5103 1518.6628 1536.8556 Red. masses -- 1.0690 1.0979 2.1940 Frc consts -- 1.4237 1.4918 3.0532 IR Inten -- 18.6471 2.8919 7.1567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.07 -0.02 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 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 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 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 0.01 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 0.02 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.21 0.40 0.50 0.01 -0.03 -0.04 18 1 0.00 0.00 0.00 -0.02 0.64 -0.24 0.00 -0.05 0.02 19 1 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 0.03 -0.04 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 0.02 0.00 22 1 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 23 1 0.01 0.00 0.00 -0.10 0.05 0.08 0.00 0.00 0.00 24 1 0.00 0.01 -0.01 -0.10 -0.11 0.01 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.04 0.01 -0.05 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.04 -0.01 -0.05 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.07 -0.03 -0.02 0.00 0.00 0.00 29 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 -0.03 -0.25 0.00 0.00 0.00 0.00 0.00 0.01 0.00 31 1 -0.17 0.03 0.33 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 -0.08 -0.36 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 33 1 -0.30 0.10 0.47 0.00 0.00 0.00 0.02 -0.01 -0.02 34 1 0.23 0.36 0.21 0.00 0.00 0.00 -0.01 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.02 38 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 40 1 -0.02 -0.01 0.00 0.05 0.01 -0.01 -0.10 -0.06 0.03 41 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.04 0.06 -0.05 42 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.03 0.07 43 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.08 -0.03 -0.03 44 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.09 -0.04 -0.03 45 1 0.00 0.00 0.01 0.01 0.02 -0.03 0.13 0.17 -0.13 46 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.05 0.08 47 1 0.02 0.01 0.01 0.00 -0.01 -0.01 0.29 0.17 0.04 48 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.03 0.05 -0.04 49 1 0.02 0.01 0.01 0.01 0.01 0.00 0.29 0.16 0.04 50 1 0.00 -0.01 0.02 0.01 0.02 -0.02 0.13 0.18 -0.14 51 1 0.02 -0.01 0.03 -0.01 0.01 -0.02 0.10 0.04 0.04 52 1 -0.04 -0.01 0.00 0.01 0.00 -0.01 0.12 0.05 -0.05 53 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.07 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.01 0.00 55 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.07 56 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.06 -0.08 57 1 0.01 -0.02 -0.01 -0.02 0.00 0.00 -0.37 -0.03 0.09 58 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.00 -0.01 59 1 0.00 -0.02 0.03 -0.01 0.00 0.00 -0.17 -0.14 0.20 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.06 61 1 -0.01 -0.02 0.04 0.00 0.00 0.00 -0.16 -0.13 0.20 62 1 0.01 0.00 0.01 -0.02 0.00 0.00 -0.37 -0.03 0.08 63 1 0.03 -0.02 0.03 -0.01 0.01 -0.01 -0.13 0.02 -0.01 148 149 150 A A A Frequencies -- 1546.3194 1629.9118 1651.4933 Red. masses -- 2.3511 4.1954 5.3803 Frc consts -- 3.3123 6.5668 8.6459 IR Inten -- 5.1486 299.5904 20.8978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 33 1 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 34 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 35 8 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.01 36 6 0.03 0.02 -0.02 -0.27 -0.06 0.00 0.05 0.01 0.00 37 6 0.02 0.02 -0.02 0.29 0.04 -0.03 -0.10 0.01 -0.01 38 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 1 0.06 0.03 -0.02 0.42 0.16 -0.11 0.03 0.01 0.01 41 6 -0.08 -0.08 0.05 0.01 0.05 -0.07 0.07 -0.03 0.12 42 6 -0.01 0.04 -0.08 0.01 -0.03 0.06 -0.01 0.05 -0.09 43 6 0.07 0.02 0.04 0.09 0.04 0.02 -0.09 -0.02 -0.06 44 6 0.11 0.05 0.04 -0.09 -0.02 -0.06 0.08 0.01 0.07 45 1 -0.17 -0.21 0.18 0.11 0.11 -0.10 -0.11 -0.10 0.07 46 6 0.02 0.07 -0.09 -0.06 -0.01 -0.04 0.04 -0.03 0.08 47 1 -0.29 -0.18 -0.02 -0.13 -0.08 -0.02 0.12 0.09 -0.02 48 6 -0.05 -0.05 0.03 0.09 -0.01 0.11 -0.09 0.03 -0.14 49 1 -0.31 -0.18 -0.04 0.09 0.09 -0.03 -0.07 -0.08 0.05 50 1 -0.15 -0.23 0.20 -0.06 0.01 -0.07 0.09 0.06 0.01 51 1 -0.08 -0.06 0.01 -0.09 0.06 -0.19 0.12 -0.05 0.19 52 1 0.03 0.01 -0.03 -0.43 -0.13 0.11 0.29 0.08 -0.09 53 6 -0.08 -0.04 0.06 -0.04 -0.06 0.08 0.19 -0.12 0.15 54 6 0.08 -0.02 0.01 -0.08 0.00 0.00 -0.18 0.05 -0.04 55 6 -0.01 0.04 -0.06 0.00 0.05 -0.07 -0.04 0.10 -0.14 56 6 0.01 0.06 -0.08 0.06 -0.02 0.02 0.07 -0.10 0.13 57 1 -0.29 -0.03 0.08 0.10 0.01 -0.03 0.22 0.07 -0.12 58 6 0.11 -0.01 0.00 0.09 -0.03 0.03 0.15 -0.06 0.07 59 1 -0.16 -0.16 0.23 -0.12 -0.13 0.18 -0.19 -0.09 0.14 60 6 -0.05 -0.03 0.04 -0.11 0.06 -0.08 -0.19 0.14 -0.18 61 1 -0.14 -0.14 0.22 0.07 -0.03 0.04 0.19 0.04 -0.07 62 1 -0.31 -0.03 0.07 -0.08 -0.05 0.07 -0.13 -0.09 0.14 63 1 -0.08 -0.02 0.03 0.13 -0.12 0.15 0.25 -0.19 0.24 151 152 153 A A A Frequencies -- 1661.8200 1672.2926 1678.0387 Red. masses -- 5.3088 5.6784 5.8376 Frc consts -- 8.6380 9.3562 9.6847 IR Inten -- 106.8760 74.3477 8.1623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.00 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.20 -0.03 -0.03 0.00 -0.01 0.00 0.08 0.03 -0.01 37 6 0.20 0.01 0.00 0.02 0.02 -0.02 -0.05 0.00 0.00 38 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 39 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.38 0.19 -0.10 0.05 0.01 0.00 -0.09 -0.03 0.01 41 6 0.15 -0.05 0.21 0.03 0.02 0.00 -0.18 -0.14 0.04 42 6 0.00 0.10 -0.16 -0.03 -0.04 0.02 0.17 0.20 -0.14 43 6 -0.10 0.01 -0.11 -0.05 -0.03 0.00 0.26 0.17 0.00 44 6 0.07 -0.02 0.11 0.05 0.03 0.00 -0.24 -0.17 0.01 45 1 -0.14 -0.14 0.07 0.01 0.04 -0.06 -0.07 -0.23 0.31 46 6 0.01 -0.11 0.17 0.03 0.03 -0.02 -0.15 -0.18 0.12 47 1 0.11 0.13 -0.08 0.06 0.03 0.02 -0.34 -0.15 -0.12 48 6 -0.12 0.07 -0.23 -0.02 -0.02 0.00 0.10 0.08 -0.03 49 1 -0.06 -0.10 0.10 -0.06 -0.02 -0.02 0.28 0.11 0.12 50 1 0.16 0.16 -0.08 0.00 -0.03 0.05 0.02 0.17 -0.23 51 1 0.19 -0.04 0.25 -0.02 -0.02 0.01 0.10 0.10 -0.05 52 1 -0.31 -0.12 0.10 -0.03 0.00 -0.02 0.10 0.03 -0.04 53 6 -0.12 0.04 -0.05 -0.15 -0.07 0.11 -0.01 -0.02 0.03 54 6 0.06 -0.03 0.03 0.27 0.06 -0.11 0.05 0.01 -0.02 55 6 0.02 -0.04 0.05 0.18 0.14 -0.21 0.03 0.03 -0.05 56 6 -0.01 0.05 -0.06 -0.17 -0.13 0.20 -0.03 -0.03 0.04 57 1 -0.07 -0.03 0.06 -0.37 0.04 -0.01 -0.07 0.01 -0.01 58 6 -0.04 0.02 -0.03 -0.26 -0.06 0.11 -0.04 -0.01 0.02 59 1 0.04 -0.01 0.01 -0.07 -0.24 0.34 -0.02 -0.04 0.05 60 6 0.06 -0.05 0.07 0.10 0.05 -0.08 0.01 0.01 -0.02 61 1 -0.08 -0.03 0.05 0.03 0.19 -0.26 0.01 0.04 -0.05 62 1 0.04 0.03 -0.04 0.32 -0.04 0.03 0.05 -0.01 0.01 63 1 -0.09 0.06 -0.07 0.13 0.05 -0.08 0.03 0.01 -0.01 154 155 156 A A A Frequencies -- 3030.5950 3057.3928 3059.1541 Red. masses -- 1.0824 1.0590 1.0363 Frc consts -- 5.8572 5.8322 5.7138 IR Inten -- 50.0951 32.2330 21.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.05 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 -0.04 -0.07 -0.01 0.00 0.00 0.00 0.00 -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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.02 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 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.06 0.20 -0.18 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.12 0.25 0.78 0.00 0.00 0.01 19 1 0.03 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.01 20 1 0.40 0.87 0.18 0.00 0.00 0.00 0.04 0.09 0.02 21 1 -0.03 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 22 1 0.06 -0.14 0.02 0.00 0.00 0.00 0.02 -0.04 0.01 23 1 0.00 0.00 0.00 0.13 0.25 0.01 -0.01 -0.03 0.00 24 1 0.00 0.00 0.00 0.15 -0.17 -0.13 -0.02 0.02 0.01 25 1 0.00 0.00 0.00 -0.25 0.02 -0.13 0.03 0.00 0.01 26 1 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 27 1 0.00 0.00 0.00 0.05 0.00 0.03 -0.01 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.01 29 1 0.00 0.01 -0.06 0.00 0.00 0.01 0.03 -0.05 0.56 30 1 -0.05 0.01 0.02 0.01 0.00 0.00 0.55 -0.11 -0.24 31 1 0.03 -0.09 0.02 0.00 0.01 0.00 -0.16 0.49 -0.12 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.10 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.02 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 0.04 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 158 159 A A A Frequencies -- 3060.1356 3065.3720 3073.3868 Red. masses -- 1.0424 1.0356 1.0370 Frc consts -- 5.7512 5.7333 5.7712 IR Inten -- 28.4688 13.8074 23.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.03 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 -0.02 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.03 -0.03 -0.03 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 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 17 1 -0.03 -0.11 0.10 0.00 -0.02 0.02 0.00 0.00 0.00 18 1 0.06 -0.13 -0.42 0.01 -0.02 -0.07 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 22 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 23 1 0.22 0.43 0.01 0.09 0.18 0.01 0.00 0.00 0.00 24 1 0.25 -0.28 -0.21 0.11 -0.12 -0.09 0.00 0.00 0.00 25 1 -0.43 0.04 -0.23 -0.18 0.02 -0.09 0.00 0.00 0.00 26 1 -0.08 -0.18 -0.01 0.23 0.49 0.02 0.00 0.00 0.00 27 1 0.18 -0.01 0.08 -0.49 0.04 -0.23 0.00 0.00 0.00 28 1 0.02 0.07 -0.17 -0.05 -0.20 0.50 0.00 0.00 0.00 29 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.07 30 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.04 31 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 0.08 -0.02 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 -0.06 0.66 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.27 -0.14 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.12 -0.27 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 161 162 A A A Frequencies -- 3077.1126 3102.2940 3141.3649 Red. masses -- 1.0672 1.0856 1.1032 Frc consts -- 5.9535 6.1558 6.4140 IR Inten -- 74.1656 29.4807 12.8183 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 0.04 -0.07 -0.03 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 0.00 -0.01 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 0.01 -0.06 0.03 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 0.05 -0.01 -0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 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 0.03 -0.06 -0.03 -0.46 0.79 0.37 0.00 -0.01 0.00 20 1 0.06 0.14 0.03 0.04 0.08 0.01 0.00 0.01 0.00 21 1 0.24 -0.08 -0.24 0.02 -0.01 -0.02 0.00 0.00 0.00 22 1 -0.33 0.84 -0.13 -0.02 0.05 -0.01 0.00 0.00 0.00 23 1 0.00 -0.01 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 0.01 0.00 0.01 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 0.03 0.00 0.00 0.02 0.05 -0.06 0.67 30 1 0.03 -0.01 -0.01 0.01 0.00 0.00 -0.61 0.11 0.26 31 1 -0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.06 -0.03 32 1 0.00 0.00 0.04 0.00 0.00 0.00 -0.03 0.02 -0.20 33 1 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.03 -0.01 34 1 0.03 -0.01 -0.02 0.00 0.00 0.00 0.18 -0.05 -0.09 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 164 165 A A A Frequencies -- 3143.5278 3145.7717 3150.7261 Red. masses -- 1.1035 1.1029 1.1033 Frc consts -- 6.4249 6.4307 6.4532 IR Inten -- 12.9915 38.0903 25.9393 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 -0.07 -0.05 -0.03 0.00 0.00 0.00 0.06 -0.07 -0.02 12 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.05 -0.07 0.04 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.04 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 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 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.32 0.64 0.01 0.00 0.00 0.00 0.15 0.27 0.00 24 1 -0.07 0.05 0.04 0.00 0.00 0.00 -0.48 0.53 0.41 25 1 0.54 -0.06 0.29 0.00 0.00 0.00 -0.37 0.02 -0.21 26 1 -0.09 -0.19 -0.01 0.00 0.00 0.00 0.02 0.05 0.00 27 1 -0.19 0.02 -0.09 0.00 0.00 0.00 0.12 -0.01 0.06 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.08 29 1 0.00 0.00 0.00 -0.01 0.02 -0.41 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.31 0.05 0.15 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.24 0.78 -0.19 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.04 0.01 0.02 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 167 168 A A A Frequencies -- 3152.6124 3152.9014 3156.5602 Red. masses -- 1.1017 1.1030 1.1044 Frc consts -- 6.4513 6.4600 6.4835 IR Inten -- 41.5166 37.5316 30.6610 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 -0.03 -0.01 -0.01 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 -0.07 -0.04 -0.03 -0.01 0.06 -0.07 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.02 -0.08 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 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 0.08 0.16 0.00 -0.02 -0.04 0.00 24 1 0.00 0.00 0.00 0.05 -0.06 -0.05 0.05 -0.05 -0.04 25 1 0.00 0.00 0.00 0.23 -0.02 0.12 0.03 0.00 0.02 26 1 0.00 0.01 0.00 0.26 0.60 0.02 -0.18 -0.39 -0.03 27 1 0.01 0.00 0.00 0.61 -0.06 0.29 0.34 -0.02 0.15 28 1 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.08 -0.29 0.75 29 1 0.02 -0.02 0.23 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.17 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.09 -0.07 0.66 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.14 0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.56 0.14 0.29 0.01 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 3158.1585 3161.2432 3184.0517 Red. masses -- 1.0994 1.0999 1.0998 Frc consts -- 6.4608 6.4759 6.5694 IR Inten -- 11.3512 6.4764 9.4616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 0.07 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 -0.04 -0.05 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 -0.07 -0.03 -0.02 17 1 -0.01 -0.03 0.02 0.21 0.73 -0.56 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.04 -0.10 -0.28 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.64 0.19 0.65 -0.02 0.01 0.02 0.00 0.00 0.00 22 1 -0.12 0.31 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 0.00 25 1 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 31 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.17 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.49 0.25 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.33 -0.09 -0.18 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 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 -0.01 0.01 -0.01 -0.01 0.03 -0.04 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 -0.05 -0.01 -0.04 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 0.01 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 -0.02 0.03 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 0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 -0.28 0.32 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 62 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 172 173 174 A A A Frequencies -- 3187.8003 3189.4696 3193.8128 Red. masses -- 1.0918 1.0875 1.0864 Frc consts -- 6.5370 6.5177 6.5292 IR Inten -- 16.5633 3.6904 2.5176 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 0.04 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 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 33 1 -0.28 -0.25 -0.12 0.03 0.03 0.01 -0.01 -0.01 0.00 34 1 -0.17 0.05 0.09 0.02 0.00 -0.01 -0.02 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.02 0.05 -0.05 0.00 -0.01 0.01 0.00 0.00 0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 -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 0.00 0.00 -0.01 -0.01 0.03 -0.06 0.00 0.00 0.00 44 6 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 45 1 -0.11 -0.02 -0.09 -0.06 -0.01 -0.05 0.03 0.01 0.02 46 6 0.00 0.00 0.00 0.03 0.01 0.02 0.00 0.00 0.00 47 1 0.01 -0.05 0.08 0.08 -0.37 0.64 0.00 -0.02 0.03 48 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 49 1 0.01 -0.05 0.09 0.02 -0.11 0.20 0.00 0.02 -0.04 50 1 -0.05 -0.01 -0.04 -0.39 -0.07 -0.28 0.00 0.00 0.00 51 1 0.05 0.04 -0.02 0.23 0.22 -0.09 -0.02 -0.02 0.01 52 1 0.23 -0.54 0.62 -0.04 0.10 -0.11 -0.02 0.05 -0.06 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 57 1 -0.01 0.04 -0.06 0.00 -0.01 0.02 -0.07 0.24 -0.33 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 59 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.10 -0.03 0.03 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 61 1 0.03 -0.01 0.01 -0.01 0.00 0.00 0.46 -0.13 0.13 62 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.07 0.27 -0.38 63 1 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.44 -0.19 0.31 175 176 177 A A A Frequencies -- 3195.3978 3200.0529 3204.1555 Red. masses -- 1.0883 1.0897 1.0916 Frc consts -- 6.5468 6.5744 6.6031 IR Inten -- 0.5897 1.1062 16.2933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 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 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.02 0.02 0.01 -0.03 0.04 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 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 43 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 -0.02 0.03 44 6 0.00 0.03 -0.05 0.00 0.00 0.00 0.01 -0.01 0.03 45 1 -0.27 -0.06 -0.20 0.02 0.00 0.01 0.41 0.08 0.31 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 47 1 -0.05 0.24 -0.41 0.00 0.00 -0.01 -0.03 0.17 -0.29 48 6 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.03 -0.03 0.01 49 1 0.06 -0.31 0.54 0.00 0.00 0.00 -0.04 0.18 -0.32 50 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.36 -0.07 -0.26 51 1 0.34 0.32 -0.14 0.01 0.01 0.00 0.36 0.33 -0.15 52 1 -0.03 0.07 -0.08 -0.01 0.04 -0.04 0.03 -0.06 0.07 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.03 0.05 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 57 1 0.00 0.01 -0.01 -0.11 0.40 -0.54 0.00 -0.01 0.01 58 6 0.00 0.00 0.00 -0.01 0.03 -0.04 0.00 0.00 0.00 59 1 0.00 0.00 0.00 -0.14 0.04 -0.04 0.01 0.00 0.00 60 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 61 1 0.02 -0.01 0.01 0.30 -0.09 0.09 -0.02 0.00 0.00 62 1 0.00 0.02 -0.02 0.09 -0.32 0.45 0.00 0.01 -0.01 63 1 -0.03 -0.01 0.02 0.23 0.10 -0.16 0.00 0.00 0.00 178 179 180 A A A Frequencies -- 3208.6506 3212.5738 3218.8242 Red. masses -- 1.0936 1.0954 1.0960 Frc consts -- 6.6339 6.6611 6.6907 IR Inten -- 27.8887 35.7865 47.5195 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 0.01 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 0.01 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 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 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 -0.02 0.04 -0.05 -0.01 0.02 -0.03 0.12 -0.24 0.31 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 -0.05 -0.01 -0.03 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.51 0.11 0.38 0.04 0.01 0.03 46 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.02 -0.12 0.20 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 -0.01 0.01 0.03 -0.18 0.30 0.01 -0.03 0.05 50 1 0.01 0.00 0.01 0.46 0.09 0.33 -0.03 0.00 -0.02 51 1 0.00 0.00 0.00 0.18 0.17 -0.08 -0.04 -0.03 0.02 52 1 -0.01 0.03 -0.03 0.02 -0.04 0.05 0.01 -0.03 0.03 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.01 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.02 55 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 -0.01 0.01 56 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.05 -0.01 0.01 57 1 -0.07 0.28 -0.38 0.00 -0.01 0.01 -0.05 0.18 -0.24 58 6 0.01 -0.03 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 59 1 0.20 -0.06 0.06 0.00 0.00 0.00 -0.32 0.09 -0.09 60 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.03 0.01 -0.02 61 1 -0.38 0.10 -0.10 0.01 0.00 0.00 -0.57 0.16 -0.16 62 1 -0.09 0.32 -0.45 0.00 -0.01 0.01 0.02 -0.06 0.08 63 1 0.39 0.16 -0.27 0.00 0.00 0.00 -0.36 -0.15 0.25 181 182 183 A A A Frequencies -- 3220.3837 3221.9124 3232.3712 Red. masses -- 1.0994 1.0925 1.0927 Frc consts -- 6.7178 6.6818 6.7264 IR Inten -- 17.7214 2.2531 18.4946 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 0.01 -0.01 0.00 0.01 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 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.01 0.02 -0.03 37 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 -0.01 0.02 0.23 -0.46 0.60 0.12 -0.25 0.32 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.32 0.07 0.24 -0.01 0.00 -0.01 0.00 0.00 0.00 46 6 0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.09 -0.14 0.01 -0.02 0.03 0.00 0.00 0.01 48 6 0.04 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.05 -0.25 0.45 0.00 0.02 -0.03 0.00 0.00 0.00 50 1 -0.37 -0.07 -0.27 0.04 0.01 0.03 0.00 0.00 0.00 51 1 -0.39 -0.36 0.16 0.03 0.03 -0.01 0.00 0.00 0.00 52 1 0.01 -0.02 0.03 0.03 -0.07 0.08 0.01 -0.02 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.07 0.02 -0.02 56 6 -0.01 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 0.00 57 1 0.01 -0.03 0.03 0.02 -0.09 0.12 0.00 0.01 -0.02 58 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 59 1 0.02 -0.01 0.01 -0.23 0.06 -0.07 0.79 -0.22 0.23 60 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 0.00 61 1 0.07 -0.02 0.02 0.28 -0.08 0.08 -0.06 0.02 -0.02 62 1 -0.01 0.02 -0.02 -0.04 0.16 -0.22 0.04 -0.15 0.21 63 1 0.05 0.02 -0.04 0.24 0.10 -0.17 -0.08 -0.03 0.05 ------------------- - 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 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Molecular mass: 454.19915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99964 -0.01921 0.01850 Y 0.01950 0.99968 -0.01591 Z -0.01819 0.01627 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00736 0.00630 0.00473 Rotational constants (GHZ): 0.15342 0.13130 0.09863 1 imaginary frequencies ignored. Zero-point vibrational energy 1370030.1 (Joules/Mol) 327.44505 (Kcal/Mol) Warning -- explicit consideration of 48 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.00 68.04 69.72 78.69 81.33 (Kelvin) 90.75 97.47 111.22 135.50 151.52 162.04 197.88 217.02 237.62 256.85 283.29 299.20 305.90 307.78 330.40 350.81 366.88 388.76 394.87 412.98 426.61 460.12 470.64 494.67 502.82 523.22 530.31 559.67 575.77 584.68 602.67 612.51 621.97 656.34 685.82 699.96 727.60 742.51 750.80 773.11 797.75 820.48 884.14 898.17 913.09 919.55 937.83 948.37 966.92 1015.56 1030.65 1044.61 1112.98 1134.73 1147.17 1169.42 1195.97 1208.17 1224.15 1247.21 1253.06 1268.58 1269.50 1275.86 1306.59 1310.37 1328.66 1353.67 1355.71 1368.82 1374.90 1389.01 1399.36 1435.36 1448.45 1451.53 1454.50 1457.20 1458.12 1470.92 1471.80 1483.88 1484.85 1492.10 1513.28 1526.05 1529.43 1541.63 1570.92 1607.02 1613.58 1617.46 1653.48 1657.95 1673.25 1704.23 1707.43 1709.03 1733.83 1741.62 1749.67 1751.89 1765.15 1790.12 1796.74 1817.10 1823.95 1850.78 1852.54 1883.36 1885.29 1913.45 1916.61 1928.03 1943.04 1957.63 1960.96 1977.55 1985.81 1994.36 2014.76 2022.48 2034.68 2036.45 2043.34 2057.73 2068.18 2075.18 2118.33 2122.30 2123.78 2129.83 2135.03 2142.82 2149.91 2151.80 2152.83 2156.30 2163.21 2185.01 2211.19 2224.81 2345.08 2376.13 2390.99 2406.05 2414.32 4360.34 4398.90 4401.43 4402.85 4410.38 4421.91 4427.27 4463.50 4519.72 4522.83 4526.06 4533.19 4535.90 4536.32 4541.58 4543.88 4548.32 4581.13 4586.53 4588.93 4595.18 4597.46 4604.16 4610.06 4616.53 4622.17 4631.16 4633.41 4635.61 4650.66 Zero-point correction= 0.521817 (Hartree/Particle) Thermal correction to Energy= 0.550962 Thermal correction to Enthalpy= 0.551906 Thermal correction to Gibbs Free Energy= 0.463241 Sum of electronic and zero-point Energies= -1534.624864 Sum of electronic and thermal Energies= -1534.595719 Sum of electronic and thermal Enthalpies= -1534.594775 Sum of electronic and thermal Free Energies= -1534.683440 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 345.734 116.918 186.610 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.335 Vibrational 343.956 110.956 106.046 Vibration 1 0.593 1.985 6.487 Vibration 2 0.595 1.979 4.928 Vibration 3 0.595 1.978 4.879 Vibration 4 0.596 1.976 4.640 Vibration 5 0.596 1.975 4.575 Vibration 6 0.597 1.972 4.359 Vibration 7 0.598 1.970 4.218 Vibration 8 0.599 1.964 3.958 Vibration 9 0.603 1.953 3.571 Vibration 10 0.605 1.945 3.354 Vibration 11 0.607 1.939 3.223 Vibration 12 0.614 1.916 2.838 Vibration 13 0.618 1.902 2.662 Vibration 14 0.624 1.885 2.490 Vibration 15 0.629 1.869 2.344 Vibration 16 0.636 1.844 2.162 Vibration 17 0.641 1.829 2.062 Vibration 18 0.644 1.822 2.021 Vibration 19 0.644 1.820 2.010 Vibration 20 0.652 1.796 1.882 Vibration 21 0.659 1.773 1.775 Vibration 22 0.665 1.754 1.696 Vibration 23 0.674 1.728 1.595 Vibration 24 0.677 1.721 1.568 Vibration 25 0.684 1.698 1.491 Vibration 26 0.690 1.680 1.437 Vibration 27 0.706 1.636 1.311 Vibration 28 0.711 1.621 1.274 Vibration 29 0.723 1.588 1.194 Vibration 30 0.727 1.576 1.169 Vibration 31 0.737 1.547 1.106 Vibration 32 0.741 1.537 1.086 Vibration 33 0.757 1.494 1.004 Vibration 34 0.766 1.470 0.962 Vibration 35 0.771 1.456 0.940 Vibration 36 0.782 1.429 0.896 Vibration 37 0.788 1.414 0.873 Vibration 38 0.793 1.400 0.851 Vibration 39 0.814 1.347 0.777 Vibration 40 0.833 1.302 0.719 Vibration 41 0.842 1.280 0.693 Vibration 42 0.861 1.237 0.644 Vibration 43 0.871 1.214 0.619 Vibration 44 0.877 1.202 0.606 Vibration 45 0.892 1.167 0.571 Vibration 46 0.910 1.130 0.535 Vibration 47 0.926 1.096 0.504 Vibration 48 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.839949-213 -213.075747 -490.625039 Total V=0 0.876710D+27 26.942856 62.038219 Vib (Bot) 0.113381-228 -228.945461 -527.166407 Vib (Bot) 1 0.961465D+01 0.982933 2.263287 Vib (Bot) 2 0.437264D+01 0.640743 1.475366 Vib (Bot) 3 0.426694D+01 0.630116 1.450896 Vib (Bot) 4 0.377797D+01 0.577259 1.329187 Vib (Bot) 5 0.365448D+01 0.562826 1.295954 Vib (Bot) 6 0.327281D+01 0.514921 1.185650 Vib (Bot) 7 0.304519D+01 0.483614 1.113563 Vib (Bot) 8 0.266523D+01 0.425735 0.980292 Vib (Bot) 9 0.218160D+01 0.338776 0.780060 Vib (Bot) 10 0.194675D+01 0.289311 0.666164 Vib (Bot) 11 0.181754D+01 0.259484 0.597485 Vib (Bot) 12 0.147938D+01 0.170081 0.391626 Vib (Bot) 13 0.134396D+01 0.128385 0.295617 Vib (Bot) 14 0.122211D+01 0.087110 0.200579 Vib (Bot) 15 0.112565D+01 0.051405 0.118364 Vib (Bot) 16 0.101388D+01 0.005986 0.013782 Vib (Bot) 17 0.955890D+00 -0.019592 -0.045112 Vib (Bot) 18 0.933178D+00 -0.030036 -0.069159 Vib (Bot) 19 0.927013D+00 -0.032914 -0.075788 Vib (Bot) 20 0.857824D+00 -0.066602 -0.153356 Vib (Bot) 21 0.802776D+00 -0.095406 -0.219679 Vib (Bot) 22 0.763569D+00 -0.117151 -0.269751 Vib (Bot) 23 0.715175D+00 -0.145588 -0.335228 Vib (Bot) 24 0.702574D+00 -0.153308 -0.353005 Vib (Bot) 25 0.667312D+00 -0.175671 -0.404498 Vib (Bot) 26 0.642634D+00 -0.192036 -0.442180 Vib (Bot) 27 0.587888D+00 -0.230706 -0.531220 Vib (Bot) 28 0.572211D+00 -0.242444 -0.558248 Vib (Bot) 29 0.538775D+00 -0.268592 -0.618457 Vib (Bot) 30 0.528113D+00 -0.277273 -0.638445 Vib (Bot) 31 0.502794D+00 -0.298610 -0.687575 Vib (Bot) 32 0.494415D+00 -0.305909 -0.704380 Vib (Bot) 33 0.461861D+00 -0.335488 -0.772490 Vib (Bot) 34 0.445329D+00 -0.351319 -0.808942 Vib (Bot) 35 0.436549D+00 -0.359967 -0.828856 Vib (Bot) 36 0.419555D+00 -0.377211 -0.868561 Vib (Bot) 37 0.410650D+00 -0.386528 -0.890014 Vib (Bot) 38 0.402334D+00 -0.395413 -0.910472 Vib (Bot) 39 0.374031D+00 -0.427092 -0.983417 Vib (Bot) 40 0.351865D+00 -0.453623 -1.044506 Vib (Bot) 41 0.341858D+00 -0.466154 -1.073359 Vib (Bot) 42 0.323346D+00 -0.490332 -1.129031 Vib (Bot) 43 0.313897D+00 -0.503212 -1.158690 Vib (Bot) 44 0.308803D+00 -0.510318 -1.175051 Vib (Bot) 45 0.295593D+00 -0.529305 -1.218771 Vib (Bot) 46 0.281822D+00 -0.550025 -1.266480 Vib (Bot) 47 0.269816D+00 -0.568933 -1.310016 Vib (Bot) 48 0.239358D+00 -0.620951 -1.429794 Vib (V=0) 0.118343D+12 11.073142 25.496851 Vib (V=0) 1 0.101276D+02 1.005508 2.315268 Vib (V=0) 2 0.490113D+01 0.690296 1.589466 Vib (V=0) 3 0.479613D+01 0.680891 1.567810 Vib (V=0) 4 0.431091D+01 0.634569 1.461150 Vib (V=0) 5 0.418853D+01 0.622061 1.432349 Vib (V=0) 6 0.381079D+01 0.581015 1.337836 Vib (V=0) 7 0.358597D+01 0.554606 1.277028 Vib (V=0) 8 0.321173D+01 0.506739 1.166809 Vib (V=0) 9 0.273817D+01 0.437460 1.007289 Vib (V=0) 10 0.250994D+01 0.399663 0.920258 Vib (V=0) 11 0.238506D+01 0.377500 0.869225 Vib (V=0) 12 0.206159D+01 0.314203 0.723480 Vib (V=0) 13 0.193395D+01 0.286446 0.659565 Vib (V=0) 14 0.182044D+01 0.260176 0.599076 Vib (V=0) 15 0.173170D+01 0.238474 0.549106 Vib (V=0) 16 0.163046D+01 0.212311 0.488864 Vib (V=0) 17 0.157876D+01 0.198317 0.456641 Vib (V=0) 18 0.155869D+01 0.192759 0.443845 Vib (V=0) 19 0.155326D+01 0.191244 0.440355 Vib (V=0) 20 0.149291D+01 0.174032 0.400725 Vib (V=0) 21 0.144575D+01 0.160094 0.368631 Vib (V=0) 22 0.141271D+01 0.150053 0.345509 Vib (V=0) 23 0.137263D+01 0.137552 0.316725 Vib (V=0) 24 0.136233D+01 0.134282 0.309195 Vib (V=0) 25 0.133385D+01 0.125107 0.288069 Vib (V=0) 26 0.131423D+01 0.118673 0.273255 Vib (V=0) 27 0.127176D+01 0.104405 0.240401 Vib (V=0) 28 0.125989D+01 0.100331 0.231020 Vib (V=0) 29 0.123504D+01 0.091680 0.211101 Vib (V=0) 30 0.122726D+01 0.088936 0.204782 Vib (V=0) 31 0.120909D+01 0.082457 0.189864 Vib (V=0) 32 0.120317D+01 0.080326 0.184959 Vib (V=0) 33 0.118067D+01 0.072130 0.166085 Vib (V=0) 34 0.116957D+01 0.068024 0.156632 Vib (V=0) 35 0.116376D+01 0.065863 0.151654 Vib (V=0) 36 0.115271D+01 0.061719 0.142113 Vib (V=0) 37 0.114702D+01 0.059571 0.137166 Vib (V=0) 38 0.114177D+01 0.057580 0.132582 Vib (V=0) 39 0.112442D+01 0.050928 0.117267 Vib (V=0) 40 0.111140D+01 0.045870 0.105620 Vib (V=0) 41 0.110570D+01 0.043636 0.100475 Vib (V=0) 42 0.109544D+01 0.039590 0.091159 Vib (V=0) 43 0.109037D+01 0.037572 0.086513 Vib (V=0) 44 0.108767D+01 0.036498 0.084040 Vib (V=0) 45 0.108084D+01 0.033762 0.077739 Vib (V=0) 46 0.107395D+01 0.030986 0.071347 Vib (V=0) 47 0.106816D+01 0.028634 0.065933 Vib (V=0) 48 0.105434D+01 0.022981 0.052915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380474D+09 8.580325 19.756928 Rotational 0.194711D+08 7.289390 16.784440 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002615 -0.000002146 0.000000399 2 8 -0.000001166 0.000000246 -0.000002614 3 6 0.000001115 -0.000002372 0.000001809 4 8 0.000001827 -0.000004175 0.000000686 5 6 0.000002407 0.000002605 0.000001560 6 8 0.000001515 0.000003499 0.000005254 7 6 -0.000000580 -0.000000968 0.000002006 8 8 -0.000000717 0.000000617 0.000001963 9 6 -0.000002097 -0.000000308 0.000003061 10 8 -0.000003092 0.000001522 -0.000000328 11 6 -0.000001640 0.000000806 0.000003096 12 6 -0.000000692 0.000001883 0.000002473 13 6 -0.000001306 -0.000000693 -0.000000124 14 6 0.000001476 0.000000744 0.000002972 15 6 0.000003960 0.000003894 0.000002910 16 6 0.000005491 0.000001172 0.000000087 17 1 -0.000000493 -0.000002269 -0.000002200 18 1 0.000001286 -0.000001321 -0.000000712 19 1 0.000000813 0.000000341 0.000001065 20 1 0.000000297 -0.000000070 0.000000917 21 1 -0.000002920 -0.000000016 -0.000000717 22 1 0.000000321 -0.000003600 0.000000629 23 1 0.000000424 0.000000762 0.000001907 24 1 0.000002875 -0.000004372 0.000001117 25 1 -0.000001437 0.000000335 0.000000746 26 1 0.000000915 0.000001485 0.000001694 27 1 -0.000000982 0.000001093 0.000000512 28 1 -0.000000165 -0.000000885 -0.000002826 29 1 0.000001440 0.000001484 0.000002818 30 1 -0.000001835 0.000000904 0.000000265 31 1 0.000000245 -0.000000843 0.000000731 32 1 0.000001286 0.000001423 0.000004937 33 1 0.000000366 -0.000001481 0.000001804 34 1 -0.000002274 0.000000269 -0.000000484 35 8 -0.000007380 0.000018256 -0.000007991 36 6 -0.000018921 -0.000013760 0.000007414 37 6 0.000042106 -0.000027124 -0.000023098 38 6 0.000002475 0.000002962 0.000001227 39 8 0.000007631 -0.000007262 0.000005275 40 1 -0.000013109 0.000027165 0.000021771 41 6 0.000007857 -0.000004376 -0.000010679 42 6 0.000013685 0.000014305 0.000006268 43 6 0.000012814 0.000015643 0.000002762 44 6 -0.000009127 -0.000009518 -0.000013987 45 1 0.000008856 0.000004738 -0.000002733 46 6 -0.000014143 -0.000013933 -0.000013742 47 1 0.000001444 0.000000704 -0.000000780 48 6 -0.000002115 0.000003345 -0.000004380 49 1 -0.000001438 0.000002112 -0.000001157 50 1 -0.000006317 -0.000001520 -0.000003721 51 1 -0.000015159 -0.000011316 -0.000009341 52 1 0.000000742 0.000011106 -0.000001965 53 6 0.000014146 0.000001775 0.000004735 54 6 -0.000006618 0.000004673 0.000006626 55 6 0.000001735 0.000001535 0.000004495 56 6 -0.000006801 -0.000003335 -0.000002097 57 1 -0.000001937 0.000003487 0.000003100 58 6 0.000005786 -0.000008862 -0.000005484 59 1 0.000012946 -0.000009916 -0.000002715 60 6 -0.000013591 0.000001893 0.000005441 61 1 -0.000015265 0.000003293 0.000003636 62 1 0.000000552 -0.000003319 -0.000002634 63 1 -0.000010131 -0.000002313 -0.000003659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042106 RMS 0.000007380 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 --- -0.15208 0.00009 0.00036 0.00043 0.00046 Eigenvalues --- 0.00051 0.00061 0.00082 0.00121 0.00126 Eigenvalues --- 0.00177 0.00183 0.00204 0.00268 0.00283 Eigenvalues --- 0.00311 0.00359 0.00371 0.00476 0.00574 Eigenvalues --- 0.00632 0.00739 0.00828 0.00928 0.00944 Eigenvalues --- 0.01029 0.01177 0.01462 0.01512 0.01538 Eigenvalues --- 0.01745 0.01826 0.01926 0.01962 0.02376 Eigenvalues --- 0.02505 0.02707 0.02924 0.03140 0.03214 Eigenvalues --- 0.03244 0.03407 0.03454 0.03607 0.03815 Eigenvalues --- 0.04265 0.04809 0.05081 0.05168 0.05192 Eigenvalues --- 0.05227 0.05286 0.05315 0.05516 0.05559 Eigenvalues --- 0.05659 0.05894 0.05974 0.06027 0.06251 Eigenvalues --- 0.06368 0.06441 0.06613 0.06807 0.06982 Eigenvalues --- 0.07194 0.07469 0.07545 0.07744 0.07823 Eigenvalues --- 0.08374 0.08562 0.08910 0.09363 0.09595 Eigenvalues --- 0.09713 0.09865 0.10317 0.10346 0.10366 Eigenvalues --- 0.10527 0.10596 0.10705 0.11322 0.11663 Eigenvalues --- 0.11688 0.11794 0.12202 0.12562 0.12843 Eigenvalues --- 0.13215 0.13723 0.14802 0.14826 0.15824 Eigenvalues --- 0.16377 0.17480 0.17896 0.18381 0.18616 Eigenvalues --- 0.18640 0.19334 0.20025 0.20557 0.20745 Eigenvalues --- 0.20758 0.21295 0.21973 0.22104 0.22369 Eigenvalues --- 0.22841 0.23887 0.24591 0.24951 0.25573 Eigenvalues --- 0.26288 0.27261 0.30105 0.30561 0.33010 Eigenvalues --- 0.34372 0.36911 0.37696 0.37977 0.40645 Eigenvalues --- 0.41377 0.43048 0.44615 0.45099 0.45982 Eigenvalues --- 0.48312 0.50983 0.54253 0.56045 0.56846 Eigenvalues --- 0.56883 0.58133 0.60543 0.62236 0.63105 Eigenvalues --- 0.64421 0.66807 0.68495 0.68647 0.69937 Eigenvalues --- 0.72000 0.74899 0.75178 0.75926 0.78597 Eigenvalues --- 0.79103 0.79453 0.79693 0.80865 0.81142 Eigenvalues --- 0.82929 0.83543 0.84352 0.84992 0.85242 Eigenvalues --- 0.85787 0.86200 0.86643 0.87068 0.87870 Eigenvalues --- 0.89479 0.89948 0.91221 0.93294 0.94847 Eigenvalues --- 0.98438 1.01958 1.02480 1.02923 1.10607 Eigenvalues --- 1.11012 1.13099 1.14184 1.23253 1.30363 Eigenvalues --- 1.30680 1.30784 1.32508 Eigenvectors required to have negative eigenvalues: Z35 Y35 X35 Y36 Y39 1 0.54951 -0.47057 0.32465 0.32416 0.31169 Z36 X38 Z38 Y38 X36 1 -0.25994 -0.14687 -0.12630 -0.10144 -0.09927 Angle between quadratic step and forces= 87.74 degrees. Linear search not attempted -- option 19 set. TrRot= -0.000034 -0.000021 0.000037 0.000002 -0.000004 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.65756 0.00000 0.00000 0.00034 0.00029 -4.65727 Y1 1.48088 0.00000 0.00000 0.00031 0.00027 1.48115 Z1 1.29218 0.00000 0.00000 0.00106 0.00108 1.29326 X2 -6.45009 0.00000 0.00000 0.00059 0.00054 -6.44955 Y2 3.45962 0.00000 0.00000 0.00060 0.00055 3.46017 Z2 1.19358 0.00000 0.00000 0.00168 0.00169 1.19527 X3 -2.16272 0.00000 0.00000 0.00026 0.00022 -2.16251 Y3 2.69461 0.00000 0.00000 -0.00003 -0.00006 2.69455 Z3 0.45438 0.00000 0.00000 0.00037 0.00040 0.45479 X4 -2.77296 0.00000 0.00000 0.00044 0.00038 -2.77257 Y4 5.24652 0.00000 0.00000 -0.00001 -0.00004 5.24648 Z4 0.08663 0.00000 0.00000 0.00026 0.00029 0.08691 X5 1.24365 0.00000 0.00000 -0.00034 -0.00038 1.24327 Y5 3.29798 0.00000 0.00000 -0.00068 -0.00069 3.29728 Z5 -2.74762 0.00000 0.00000 -0.00039 -0.00035 -2.74796 X6 2.75008 0.00000 0.00000 -0.00085 -0.00087 2.74921 Y6 2.19092 0.00000 0.00000 -0.00114 -0.00115 2.18977 Z6 -4.63946 0.00001 0.00000 -0.00053 -0.00048 -4.63993 X7 3.07670 0.00000 0.00000 0.00013 0.00008 3.07678 Y7 3.72825 0.00000 0.00000 -0.00050 -0.00051 3.72774 Z7 -0.56431 0.00000 0.00000 -0.00082 -0.00077 -0.56508 X8 4.75232 0.00000 0.00000 0.00008 0.00004 4.75237 Y8 1.65782 0.00000 0.00000 -0.00052 -0.00052 1.65731 Z8 -0.88332 0.00000 0.00000 -0.00096 -0.00090 -0.88422 X9 1.86809 0.00000 0.00000 0.00068 0.00062 1.86872 Y9 3.86996 0.00000 0.00000 -0.00027 -0.00029 3.86968 Z9 2.03566 0.00000 0.00000 -0.00057 -0.00052 2.03514 X10 -0.32690 0.00000 0.00000 0.00062 0.00057 -0.32633 Y10 2.34809 0.00000 0.00000 -0.00005 -0.00007 2.34802 Z10 2.35899 0.00000 0.00000 0.00000 0.00004 2.35903 X11 -4.61753 0.00000 0.00000 0.00214 0.00207 -4.61547 Y11 6.51413 0.00000 0.00000 0.00045 0.00041 6.51453 Z11 4.08452 0.00000 0.00000 0.00092 0.00093 4.08546 X12 -6.51322 0.00000 0.00000 0.00076 0.00069 -6.51252 Y12 7.75390 0.00000 0.00000 0.00060 0.00055 7.75445 Z12 -0.14129 0.00000 0.00000 0.00157 0.00157 -0.13972 X13 -5.10774 0.00000 0.00000 0.00100 0.00094 -5.10680 Y13 5.76409 0.00000 0.00000 0.00041 0.00037 5.76446 Z13 1.34796 0.00000 0.00000 0.00111 0.00112 1.34908 X14 5.09984 0.00000 0.00000 -0.00054 -0.00057 5.09927 Y14 1.41912 0.00000 0.00000 -0.00084 -0.00084 1.41828 Z14 -3.53066 0.00000 0.00000 -0.00101 -0.00095 -3.53161 X15 7.20143 0.00000 0.00000 -0.00089 -0.00091 7.20052 Y15 3.16011 0.00000 0.00000 -0.00084 -0.00083 3.15927 Z15 -4.45882 0.00000 0.00000 -0.00181 -0.00174 -4.46056 X16 5.58759 0.00001 0.00000 -0.00052 -0.00053 5.58706 Y16 -1.31034 0.00000 0.00000 -0.00091 -0.00091 -1.31125 Z16 -4.21717 0.00000 0.00000 -0.00074 -0.00067 -4.21785 X17 -5.24914 0.00000 0.00000 -0.00025 -0.00029 -5.24943 Y17 -0.00626 0.00000 0.00000 0.00044 0.00040 -0.00586 Z17 0.00071 0.00000 0.00000 0.00117 0.00118 0.00189 X18 -4.45651 0.00000 0.00000 0.00079 0.00074 -4.45576 Y18 0.73299 0.00000 0.00000 0.00023 0.00019 0.73318 Z18 3.21075 0.00000 0.00000 0.00098 0.00100 3.21175 X19 0.46759 0.00000 0.00000 -0.00031 -0.00035 0.46725 Y19 5.08028 0.00000 0.00000 -0.00070 -0.00072 5.07955 Z19 -3.44163 0.00000 0.00000 -0.00050 -0.00046 -3.44209 X20 4.10904 0.00000 0.00000 0.00008 0.00002 4.10906 Y20 5.50422 0.00000 0.00000 -0.00053 -0.00053 5.50368 Z20 -0.84475 0.00000 0.00000 -0.00121 -0.00115 -0.84590 X21 3.21593 0.00000 0.00000 0.00093 0.00086 3.21679 Y21 3.25257 0.00000 0.00000 -0.00035 -0.00036 3.25221 Z21 3.46264 0.00000 0.00000 -0.00084 -0.00079 3.46185 X22 1.37059 0.00000 0.00000 0.00095 0.00088 1.37147 Y22 5.84187 0.00000 0.00000 -0.00022 -0.00023 5.84164 Z22 2.39991 0.00000 0.00000 -0.00055 -0.00050 2.39940 X23 -3.48531 0.00000 0.00000 0.00245 0.00236 -3.48295 Y23 8.23765 0.00000 0.00000 0.00027 0.00024 8.23789 Z23 4.14837 0.00000 0.00000 0.00043 0.00045 4.14882 X24 -3.59338 0.00000 0.00000 0.00230 0.00222 -3.59116 Y24 5.02143 0.00000 0.00000 0.00031 0.00028 5.02171 Z24 5.07269 0.00000 0.00000 0.00058 0.00060 5.07329 X25 -6.40932 0.00000 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In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 1 days 12 hours 45 minutes 27.9 seconds. File lengths (MBytes): RWF= 3466 Int= 0 D2E= 0 Chk= 68 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 03:34:38 2013.