Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80181/Gau-11924.inp" -scrdir="/home/rzepa/run/80181/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11925. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Oct-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416614.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.87388 -1.61567 -0.0596 O -4.19081 -1.12579 -0.21091 C -2.00432 -0.37285 0.15782 O -2.93303 0.69052 0.17693 C -0.40306 1.32878 -0.71901 O 0.94394 1.42211 -1.11599 C -0.34722 1.68353 0.775 O 0.85194 2.42326 0.91025 C -0.23887 0.40606 1.59687 O -1.33044 -0.49343 1.38219 C -4.53671 0.05512 1.88007 C -5.23427 1.00738 -0.36529 C -4.2396 0.1546 0.38848 C 1.48511 2.50396 -0.37177 C 1.15738 3.84205 -1.02562 C 2.9678 2.28803 -0.19565 H -2.59668 -2.13538 -0.97415 H -2.78067 -2.28003 0.80499 H -1.02586 2.0464 -1.2632 H -1.20215 2.28582 1.08182 H 0.69929 -0.07994 1.31246 H -0.21173 0.62114 2.66489 H -4.51336 1.04915 2.33095 H -3.79162 -0.56734 2.37799 H -5.52669 -0.37953 2.03207 H -5.24981 2.01882 0.04415 H -6.23392 0.57846 -0.27629 H -4.94977 1.04656 -1.41745 H 1.62264 3.89807 -2.01193 H 1.54224 4.65546 -0.40797 H 0.07998 3.9781 -1.1355 H 3.46347 2.2467 -1.16701 H 3.13336 1.35232 0.33333 H 3.39586 3.109 0.3825 O -0.19463 -1.13998 -1.3678 C 0.62113 -2.59157 -0.13374 C 1.77996 -2.14429 -0.71261 C -1.03779 -0.04351 -0.99768 O -1.51837 -0.21066 -2.22202 H 0.38436 -2.30217 0.88557 H 1.9519 -2.44207 -1.74353 C 2.89093 -1.44981 -0.08123 C 3.96261 -1.04265 -0.88785 C 3.00065 -1.29491 1.30916 C 5.1051 -0.49142 -0.32778 H 3.89477 -1.17039 -1.96273 C 4.13857 -0.73395 1.86632 H 2.21155 -1.64688 1.96295 C 5.19488 -0.33369 1.05079 H 5.92521 -0.18442 -0.96574 H 4.2115 -0.62411 2.94173 H 6.08747 0.09407 1.49202 H 0.07067 -3.41717 -0.53407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 318. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.873153 -1.771425 -0.251822 2 8 0 -4.192796 -1.277472 -0.360188 3 6 0 -2.010974 -0.548183 0.077339 4 8 0 -2.945855 0.503858 0.190647 5 6 0 -0.418985 1.234394 -0.641261 6 8 0 0.927734 1.370664 -1.026591 7 6 0 -0.366282 1.453939 0.878621 8 8 0 0.828469 2.185394 1.081200 9 6 0 -0.251122 0.108505 1.582666 10 8 0 -1.337297 -0.774308 1.286777 11 6 0 -4.547057 -0.290983 1.827903 12 6 0 -5.248503 0.854942 -0.323807 13 6 0 -4.249444 -0.056350 0.351626 14 6 0 1.462083 2.384441 -0.187618 15 6 0 1.127068 3.773917 -0.719152 16 6 0 2.945875 2.162051 -0.029751 17 1 0 -2.592283 -2.205372 -1.208974 18 1 0 -2.776721 -2.510150 0.549775 19 1 0 -1.045543 1.994381 -1.119629 20 1 0 -1.224915 2.021368 1.237193 21 1 0 0.690051 -0.344637 1.256960 22 1 0 -0.226001 0.227024 2.665716 23 1 0 -4.529803 0.658686 2.366191 24 1 0 -3.798723 -0.951349 2.268877 25 1 0 -5.534601 -0.743173 1.939052 26 1 0 -5.270207 1.825447 0.174730 27 1 0 -6.245709 0.414065 -0.274901 28 1 0 -4.963472 0.990021 -1.367855 29 1 0 1.592710 3.920888 -1.695882 30 1 0 1.506754 4.530799 -0.030524 31 1 0 0.048971 3.913113 -0.817717 32 1 0 3.442472 2.210893 -1.000282 33 1 0 3.116477 1.183600 0.413336 34 1 0 3.368747 2.930256 0.620274 35 8 0 -0.195763 -1.164950 -1.508725 36 6 0 0.627512 -2.716742 -0.408894 37 6 0 1.784150 -2.212708 -0.943857 38 6 0 -1.045542 -0.110958 -1.042750 39 8 0 -1.524255 -0.170297 -2.277744 40 1 0 0.388324 -2.521355 0.631971 41 1 0 1.958558 -2.415773 -1.997125 42 6 0 2.890609 -1.571351 -0.251325 43 6 0 3.960495 -1.087331 -1.016813 44 6 0 2.998423 -1.541241 1.147496 45 6 0 5.099364 -0.582073 -0.408123 46 1 0 3.894175 -1.118474 -2.098906 47 6 0 4.132669 -1.026056 1.754158 48 1 0 2.210910 -1.954966 1.766083 49 6 0 5.187227 -0.548186 0.979147 50 1 0 5.918138 -0.214377 -1.014942 51 1 0 4.204176 -1.012752 2.835181 52 1 0 6.076999 -0.156659 1.458094 53 1 0 0.082139 -3.506220 -0.882385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3703443 0.1378152 0.1218794 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2848.4441532031 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2848.3924636120 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.72D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 33186828. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2547 2242. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 3129 3024. Error on total polarization charges = 0.01313 SCF Done: E(RwB97XD) = -1304.10754206 A.U. after 18 cycles NFock= 18 Conv=0.47D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.10691522D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 156 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 8.80D-02 1.20D-01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 6.93D-03 2.33D-02. 156 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 2.95D-04 2.02D-03. 156 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 4.31D-06 1.87D-04. 156 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 4.69D-08 2.31D-05. 156 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 3.01D-10 1.65D-06. 148 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 1.68D-12 8.57D-08. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.01D-14 6.99D-09. 2 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 1.26D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 1140 with 162 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.32065 -19.27064 -19.26564 -19.26465 -19.25832 Alpha occ. eigenvalues -- -19.25819 -19.25815 -10.40096 -10.40009 -10.39596 Alpha occ. eigenvalues -- -10.39444 -10.34571 -10.34349 -10.33709 -10.33705 Alpha occ. eigenvalues -- -10.33496 -10.32382 -10.31747 -10.30707 -10.30515 Alpha occ. eigenvalues -- -10.30378 -10.30124 -10.29976 -10.27464 -10.27318 Alpha occ. eigenvalues -- -10.27204 -10.27019 -1.22799 -1.21112 -1.19766 Alpha occ. eigenvalues -- -1.16115 -1.11069 -1.10634 -1.02742 -0.98473 Alpha occ. eigenvalues -- -0.92366 -0.91746 -0.91300 -0.86559 -0.85034 Alpha occ. eigenvalues -- -0.84897 -0.84084 -0.80395 -0.80163 -0.79175 Alpha occ. eigenvalues -- -0.74464 -0.74358 -0.73455 -0.71679 -0.69421 Alpha occ. eigenvalues -- -0.68141 -0.67413 -0.65562 -0.63340 -0.62611 Alpha occ. eigenvalues -- -0.62178 -0.60100 -0.59342 -0.58496 -0.58172 Alpha occ. eigenvalues -- -0.57655 -0.56424 -0.56096 -0.55353 -0.54778 Alpha occ. eigenvalues -- -0.54248 -0.53036 -0.52728 -0.52260 -0.52183 Alpha occ. eigenvalues -- -0.51804 -0.51106 -0.50466 -0.49027 -0.48826 Alpha occ. eigenvalues -- -0.48322 -0.47783 -0.47670 -0.47480 -0.47195 Alpha occ. eigenvalues -- -0.46588 -0.46298 -0.45659 -0.45002 -0.44533 Alpha occ. eigenvalues -- -0.44430 -0.44227 -0.43829 -0.43584 -0.43513 Alpha occ. eigenvalues -- -0.42166 -0.40396 -0.38569 -0.38454 -0.37715 Alpha occ. eigenvalues -- -0.36345 -0.35337 -0.34965 -0.34529 -0.33899 Alpha occ. eigenvalues -- -0.30604 Alpha virt. eigenvalues -- -0.06783 0.01757 0.04553 0.10223 0.11021 Alpha virt. eigenvalues -- 0.12157 0.12522 0.13440 0.13801 0.14928 Alpha virt. eigenvalues -- 0.15213 0.16055 0.16430 0.16580 0.16863 Alpha virt. eigenvalues -- 0.17354 0.17735 0.18216 0.18447 0.19019 Alpha virt. eigenvalues -- 0.19286 0.19589 0.20405 0.20503 0.21313 Alpha virt. eigenvalues -- 0.21467 0.22091 0.22528 0.22810 0.23495 Alpha virt. eigenvalues -- 0.23692 0.24072 0.24490 0.25291 0.25769 Alpha virt. eigenvalues -- 0.26480 0.26665 0.26974 0.27538 0.29330 Alpha virt. eigenvalues -- 0.30228 0.30580 0.30757 0.31073 0.31364 Alpha virt. eigenvalues -- 0.31880 0.32505 0.33415 0.33676 0.34309 Alpha virt. eigenvalues -- 0.34525 0.34939 0.35693 0.36052 0.36603 Alpha virt. eigenvalues -- 0.37059 0.38017 0.38844 0.39301 0.39764 Alpha virt. eigenvalues -- 0.40299 0.40961 0.41392 0.42453 0.43385 Alpha virt. eigenvalues -- 0.44959 0.45284 0.46264 0.46837 0.47819 Alpha virt. eigenvalues -- 0.48048 0.48388 0.48636 0.48831 0.49617 Alpha virt. eigenvalues -- 0.50011 0.50846 0.51390 0.51565 0.52338 Alpha virt. eigenvalues -- 0.52848 0.53475 0.54066 0.54454 0.54767 Alpha virt. eigenvalues -- 0.55206 0.55993 0.57326 0.58090 0.58200 Alpha virt. eigenvalues -- 0.58815 0.59141 0.59402 0.59731 0.60306 Alpha virt. eigenvalues -- 0.60459 0.60979 0.61483 0.62721 0.63198 Alpha virt. eigenvalues -- 0.63501 0.64078 0.64550 0.64750 0.65104 Alpha virt. eigenvalues -- 0.65734 0.66335 0.66523 0.67027 0.67208 Alpha virt. eigenvalues -- 0.67750 0.67925 0.68084 0.68571 0.68639 Alpha virt. eigenvalues -- 0.68845 0.69171 0.69548 0.70001 0.70426 Alpha virt. eigenvalues -- 0.70803 0.71128 0.71936 0.72362 0.72453 Alpha virt. eigenvalues -- 0.73689 0.74161 0.74582 0.75201 0.75559 Alpha virt. eigenvalues -- 0.76882 0.77058 0.77171 0.77945 0.78628 Alpha virt. eigenvalues -- 0.79297 0.79547 0.80937 0.80995 0.81952 Alpha virt. eigenvalues -- 0.82836 0.84546 0.84726 0.86229 0.86652 Alpha virt. eigenvalues -- 0.88741 0.88955 0.90069 0.90511 0.92145 Alpha virt. eigenvalues -- 0.93199 0.93720 0.94534 0.94833 0.95814 Alpha virt. eigenvalues -- 0.96552 0.97028 0.98205 0.98899 0.99626 Alpha virt. eigenvalues -- 1.00595 1.00923 1.01683 1.02419 1.03497 Alpha virt. eigenvalues -- 1.05085 1.05520 1.06326 1.07179 1.09071 Alpha virt. eigenvalues -- 1.10225 1.10406 1.11985 1.13462 1.14113 Alpha virt. eigenvalues -- 1.14955 1.16082 1.16809 1.17937 1.18392 Alpha virt. eigenvalues -- 1.18564 1.19860 1.20499 1.21454 1.21670 Alpha virt. eigenvalues -- 1.23720 1.24742 1.25102 1.25707 1.26849 Alpha virt. eigenvalues -- 1.28811 1.30290 1.31510 1.32094 1.32650 Alpha virt. eigenvalues -- 1.34183 1.34366 1.35346 1.35938 1.37307 Alpha virt. eigenvalues -- 1.39080 1.40352 1.40783 1.42742 1.44237 Alpha virt. eigenvalues -- 1.44911 1.45280 1.45762 1.46820 1.48364 Alpha virt. eigenvalues -- 1.49440 1.49762 1.50848 1.51150 1.51784 Alpha virt. eigenvalues -- 1.52460 1.53209 1.53608 1.54568 1.54796 Alpha virt. eigenvalues -- 1.54964 1.55377 1.55998 1.56659 1.57396 Alpha virt. eigenvalues -- 1.57747 1.58236 1.58938 1.59437 1.60010 Alpha virt. eigenvalues -- 1.60415 1.60718 1.62233 1.62408 1.62815 Alpha virt. eigenvalues -- 1.63255 1.64219 1.65106 1.65363 1.65902 Alpha virt. eigenvalues -- 1.66270 1.66869 1.67266 1.67952 1.68355 Alpha virt. eigenvalues -- 1.68506 1.68766 1.70000 1.70769 1.71346 Alpha virt. eigenvalues -- 1.72220 1.72657 1.72773 1.73959 1.74444 Alpha virt. eigenvalues -- 1.74621 1.75483 1.75988 1.76385 1.76975 Alpha virt. eigenvalues -- 1.78001 1.78350 1.79426 1.80910 1.81482 Alpha virt. eigenvalues -- 1.81862 1.82212 1.83351 1.84019 1.84690 Alpha virt. eigenvalues -- 1.85034 1.86095 1.86359 1.86900 1.87578 Alpha virt. eigenvalues -- 1.88428 1.88772 1.90475 1.91167 1.92391 Alpha virt. eigenvalues -- 1.92964 1.93508 1.93781 1.94508 1.95205 Alpha virt. eigenvalues -- 1.95676 1.96427 1.96983 1.97291 1.98640 Alpha virt. eigenvalues -- 1.98964 1.99465 1.99677 2.00043 2.00662 Alpha virt. eigenvalues -- 2.01363 2.01899 2.02265 2.02526 2.04390 Alpha virt. eigenvalues -- 2.04971 2.05445 2.05841 2.07505 2.08074 Alpha virt. eigenvalues -- 2.08882 2.09944 2.12036 2.13556 2.15656 Alpha virt. eigenvalues -- 2.16109 2.17400 2.18128 2.19334 2.20190 Alpha virt. eigenvalues -- 2.21577 2.23106 2.23692 2.24864 2.25707 Alpha virt. eigenvalues -- 2.26329 2.26927 2.27473 2.29370 2.31259 Alpha virt. eigenvalues -- 2.32784 2.33485 2.34401 2.35344 2.35417 Alpha virt. eigenvalues -- 2.36590 2.38765 2.39499 2.39653 2.40249 Alpha virt. eigenvalues -- 2.41390 2.42126 2.42134 2.42363 2.43826 Alpha virt. eigenvalues -- 2.44515 2.44697 2.46285 2.48234 2.48764 Alpha virt. eigenvalues -- 2.50572 2.51498 2.51794 2.52900 2.53477 Alpha virt. eigenvalues -- 2.55044 2.56333 2.56925 2.58207 2.60084 Alpha virt. eigenvalues -- 2.60975 2.61396 2.61435 2.61775 2.62071 Alpha virt. eigenvalues -- 2.62822 2.64293 2.64745 2.65020 2.65170 Alpha virt. eigenvalues -- 2.66031 2.67791 2.68052 2.68780 2.69578 Alpha virt. eigenvalues -- 2.70447 2.71359 2.71666 2.72809 2.73450 Alpha virt. eigenvalues -- 2.74240 2.74990 2.75844 2.76730 2.77095 Alpha virt. eigenvalues -- 2.78349 2.78868 2.79876 2.80980 2.82260 Alpha virt. eigenvalues -- 2.83342 2.84146 2.84593 2.86230 2.87061 Alpha virt. eigenvalues -- 2.87916 2.88637 2.89347 2.90169 2.90989 Alpha virt. eigenvalues -- 2.92279 2.93092 2.93611 2.94500 2.95897 Alpha virt. eigenvalues -- 2.97027 2.97206 2.98189 2.98409 3.00006 Alpha virt. eigenvalues -- 3.01043 3.01132 3.02322 3.03184 3.04269 Alpha virt. eigenvalues -- 3.05159 3.06332 3.07381 3.08448 3.08901 Alpha virt. eigenvalues -- 3.09781 3.10413 3.10869 3.14436 3.16006 Alpha virt. eigenvalues -- 3.16395 3.16702 3.18763 3.19818 3.19964 Alpha virt. eigenvalues -- 3.22126 3.23448 3.24085 3.24688 3.26823 Alpha virt. eigenvalues -- 3.27184 3.28398 3.29404 3.30233 3.30376 Alpha virt. eigenvalues -- 3.31717 3.33539 3.37587 3.38208 3.38940 Alpha virt. eigenvalues -- 3.39774 3.40962 3.42331 3.44308 3.44569 Alpha virt. eigenvalues -- 3.47204 3.48034 3.48896 3.54256 3.55315 Alpha virt. eigenvalues -- 3.55709 3.60628 3.61358 3.61915 3.64246 Alpha virt. eigenvalues -- 3.69946 3.74903 3.76380 3.83823 3.87465 Alpha virt. eigenvalues -- 3.87664 3.88102 3.89619 3.89981 3.92465 Alpha virt. eigenvalues -- 3.92793 3.93420 3.94888 3.95749 3.96744 Alpha virt. eigenvalues -- 4.00505 4.04587 4.05169 4.08410 4.09297 Alpha virt. eigenvalues -- 4.11746 4.13070 4.14080 4.17804 4.20245 Alpha virt. eigenvalues -- 4.21648 4.23887 4.24432 4.26083 4.28466 Alpha virt. eigenvalues -- 4.30456 4.34333 4.38129 4.39988 4.42441 Alpha virt. eigenvalues -- 4.47479 4.53076 4.92469 5.03257 5.06089 Alpha virt. eigenvalues -- 5.13856 5.14296 5.16343 5.19036 5.20064 Alpha virt. eigenvalues -- 5.22481 5.24439 5.32244 5.40298 5.41613 Alpha virt. eigenvalues -- 5.45056 5.50340 5.52288 5.65183 5.67044 Alpha virt. eigenvalues -- 5.78520 5.87690 5.92570 5.98816 23.66161 Alpha virt. eigenvalues -- 23.76534 23.80460 23.82810 23.85023 23.92256 Alpha virt. eigenvalues -- 23.94304 23.98510 23.99646 24.01011 24.04452 Alpha virt. eigenvalues -- 24.05086 24.06230 24.06793 24.08281 24.10244 Alpha virt. eigenvalues -- 24.18483 24.23335 24.23654 24.32001 49.97976 Alpha virt. eigenvalues -- 50.06669 50.07509 50.09028 50.10613 50.11858 Alpha virt. eigenvalues -- 50.17151 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.046554 2 O -0.378285 3 C 0.104768 4 O -0.372996 5 C 0.034638 6 O -0.365569 7 C -0.002400 8 O -0.393078 9 C 0.041627 10 O -0.386864 11 C -0.239526 12 C -0.269974 13 C 0.131203 14 C 0.120116 15 C -0.240819 16 C -0.250761 17 H 0.144230 18 H 0.139838 19 H 0.158427 20 H 0.158527 21 H 0.110123 22 H 0.145775 23 H 0.130026 24 H 0.123538 25 H 0.128433 26 H 0.133494 27 H 0.133503 28 H 0.124583 29 H 0.130214 30 H 0.131020 31 H 0.122768 32 H 0.130800 33 H 0.127872 34 H 0.129085 35 O -0.298523 36 C -0.177885 37 C -0.035082 38 C 0.334015 39 O -0.381111 40 H 0.165206 41 H 0.158250 42 C -0.052822 43 C -0.092431 44 C -0.134736 45 C -0.115719 46 H 0.134162 47 C -0.119458 48 H 0.149306 49 C -0.107078 50 H 0.137069 51 H 0.137532 52 H 0.138983 53 H 0.179437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.330621 2 O -0.378285 3 C 0.104768 4 O -0.372996 5 C 0.193064 6 O -0.365569 7 C 0.156126 8 O -0.393078 9 C 0.297525 10 O -0.386864 11 C 0.142471 12 C 0.121606 13 C 0.131203 14 C 0.120116 15 C 0.143182 16 C 0.136996 35 O -0.298523 36 C 0.166757 37 C 0.123168 38 C 0.334015 39 O -0.381111 42 C -0.052822 43 C 0.041731 44 C 0.014570 45 C 0.021349 47 C 0.018074 49 C 0.031905 APT charges: 1 1 C -0.690163 2 O 0.002294 3 C 0.173218 4 O -0.248739 5 C -0.388860 6 O -0.204815 7 C -0.362739 8 O -0.176125 9 C -0.543307 10 O -0.216718 11 C -1.222884 12 C -1.373959 13 C -0.136241 14 C -0.050174 15 C -1.364863 16 C -1.133983 17 H 0.334749 18 H 0.421075 19 H 0.504738 20 H 0.519704 21 H 0.177549 22 H 0.576139 23 H 0.380530 24 H -0.021708 25 H 0.954144 26 H 0.412595 27 H 0.979432 28 H 0.144529 29 H 0.534886 30 H 0.681420 31 H 0.231289 32 H 0.512628 33 H 0.089907 34 H 0.696134 35 O -0.176186 36 C -0.710766 37 C -0.510817 38 C -0.285877 39 O -0.032045 40 H 0.106370 41 H 0.591970 42 C -0.241018 43 C -0.569860 44 C -0.544407 45 C -0.662098 46 H 0.457354 47 C -0.483836 48 H 0.139427 49 C -0.753297 50 H 0.995536 51 H 0.667931 52 H 1.105868 53 H 0.714070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065662 2 O 0.002294 3 C 0.173218 4 O -0.248739 5 C 0.115878 6 O -0.204815 7 C 0.156965 8 O -0.176125 9 C 0.210381 10 O -0.216718 11 C 0.090082 12 C 0.162597 13 C -0.136241 14 C -0.050174 15 C 0.082732 16 C 0.164685 35 O -0.176186 36 C 0.109674 37 C 0.081153 38 C -0.285877 39 O -0.032045 42 C -0.241018 43 C -0.112506 44 C -0.404981 45 C 0.333437 47 C 0.184095 49 C 0.352571 Electronic spatial extent (au): = 9427.6504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6071 Y= -0.9412 Z= 4.1840 Tot= 7.0591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7212 YY= -147.8032 ZZ= -162.9849 XY= -4.9247 XZ= -9.4681 YZ= -2.0722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1153 YY= 2.0332 ZZ= -13.1484 XY= -4.9247 XZ= -9.4681 YZ= -2.0722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.0178 YYY= 2.0742 ZZZ= 26.3662 XYY= -14.7433 XXY= 48.4465 XXZ= 29.5647 XZZ= 26.7259 YZZ= -8.5867 YYZ= -20.2015 XYZ= 2.6695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7819.0716 YYYY= -2497.6904 ZZZZ= -1291.1768 XXXY= 12.9964 XXXZ= -95.9849 YYYX= 106.8454 YYYZ= 21.0200 ZZZX= -16.4464 ZZZY= 4.6572 XXYY= -1949.1700 XXZZ= -1556.8076 YYZZ= -640.4806 XXYZ= -7.3980 YYXZ= -26.0391 ZZXY= -29.7225 N-N= 2.848392463612D+03 E-N=-8.747467738584D+03 KE= 1.299457341346D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 366.196 -16.572 252.851 45.036 -19.933 281.026 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 0.001294006 -0.001434626 0.000090069 2 8 -0.000394542 0.000389726 -0.000077611 3 6 -0.000470126 -0.000314214 0.000288623 4 8 0.000322057 0.000203442 -0.000242265 5 6 0.000194477 0.000131501 -0.000286808 6 8 0.000025408 -0.000016891 -0.000056958 7 6 0.000028002 -0.000043463 0.000128615 8 8 -0.000089135 -0.000089139 -0.000069970 9 6 -0.000200210 -0.000024141 0.000088537 10 8 0.000131431 0.000332963 -0.000125088 11 6 0.000063655 0.000076947 0.000030970 12 6 0.000012106 0.000008733 0.000011680 13 6 -0.000163497 -0.000328271 -0.000038597 14 6 0.000112359 0.000126750 0.000003332 15 6 -0.000013405 -0.000002726 -0.000022200 16 6 0.000004282 -0.000058063 -0.000048157 17 1 0.000733058 -0.001029995 0.000354816 18 1 0.000156365 0.000145317 -0.000354399 19 1 0.000008797 -0.000017592 0.000059760 20 1 -0.000033222 -0.000048146 -0.000025224 21 1 0.000027599 0.000073853 -0.000037632 22 1 0.000045847 0.000008141 -0.000024698 23 1 -0.000011790 -0.000004254 0.000033623 24 1 -0.000024069 0.000008069 -0.000004967 25 1 0.000003499 0.000021417 -0.000010399 26 1 -0.000015340 0.000016132 -0.000006182 27 1 0.000005961 -0.000008738 0.000010495 28 1 -0.000008943 -0.000008033 -0.000002298 29 1 -0.000002027 -0.000011202 0.000007326 30 1 0.000001334 -0.000011767 0.000021638 31 1 0.000009212 0.000036867 -0.000010649 32 1 -0.000007649 0.000015742 0.000007891 33 1 -0.000023468 -0.000001471 0.000064479 34 1 -0.000002735 -0.000023048 -0.000012956 35 8 -0.004639343 -0.002899150 -0.004158159 36 6 0.011467588 0.014188674 0.011298273 37 6 -0.002463374 -0.007567140 -0.002273713 38 6 -0.001851601 0.001480959 0.002991436 39 8 0.003939362 -0.001254823 0.000683847 40 1 -0.001442262 -0.002399384 -0.000492824 41 1 0.000550708 0.000284364 0.000545627 42 6 0.000356836 0.001109805 0.000316191 43 6 -0.000197576 -0.000154564 -0.000060729 44 6 -0.000246814 -0.000075456 -0.000149659 45 6 0.000130810 0.000092055 -0.000031588 46 1 0.000003660 0.000012323 0.000033854 47 6 -0.000037216 -0.000036874 0.000059008 48 1 0.000045212 -0.000009299 0.000022191 49 6 -0.000184561 -0.000096793 -0.000109693 50 1 -0.000042845 -0.000019345 0.000005537 51 1 -0.000005222 -0.000011345 -0.000035755 52 1 -0.000009481 -0.000013179 -0.000012402 53 1 -0.007093175 -0.000750645 -0.008376234 ------------------------------------------------------------------- Cartesian Forces: Max 0.014188674 RMS 0.002167481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14839 0.00014 0.00022 0.00046 0.00062 Eigenvalues --- 0.00100 0.00107 0.00133 0.00143 0.00179 Eigenvalues --- 0.00187 0.00220 0.00266 0.00286 0.00325 Eigenvalues --- 0.00406 0.00424 0.00539 0.00653 0.00701 Eigenvalues --- 0.00863 0.00962 0.01111 0.01381 0.01501 Eigenvalues --- 0.01579 0.01716 0.01842 0.02176 0.02403 Eigenvalues --- 0.02560 0.02573 0.02851 0.03035 0.03221 Eigenvalues --- 0.03266 0.03588 0.03690 0.04076 0.04445 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05395 Eigenvalues --- 0.05481 0.05622 0.05807 0.05841 0.05933 Eigenvalues --- 0.06177 0.06452 0.06575 0.06768 0.07026 Eigenvalues --- 0.07294 0.07387 0.07823 0.08232 0.08445 Eigenvalues --- 0.08754 0.09245 0.09739 0.09932 0.10108 Eigenvalues --- 0.10289 0.10526 0.10558 0.10710 0.11283 Eigenvalues --- 0.11557 0.11678 0.12173 0.12444 0.12651 Eigenvalues --- 0.13190 0.13549 0.13680 0.14949 0.15638 Eigenvalues --- 0.16425 0.16881 0.17096 0.17901 0.18363 Eigenvalues --- 0.18450 0.19384 0.20589 0.20694 0.20895 Eigenvalues --- 0.21841 0.22072 0.22456 0.23275 0.24642 Eigenvalues --- 0.25267 0.26426 0.28034 0.30491 0.30875 Eigenvalues --- 0.32868 0.36602 0.37161 0.38467 0.41756 Eigenvalues --- 0.43048 0.45449 0.45570 0.45958 0.49840 Eigenvalues --- 0.51690 0.54342 0.55141 0.56201 0.58616 Eigenvalues --- 0.60890 0.61679 0.63056 0.64488 0.66946 Eigenvalues --- 0.68376 0.70804 0.71029 0.74381 0.74541 Eigenvalues --- 0.76273 0.78409 0.78840 0.79674 0.80198 Eigenvalues --- 0.80670 0.83113 0.83958 0.84165 0.84919 Eigenvalues --- 0.85676 0.86092 0.86303 0.88171 0.89269 Eigenvalues --- 0.89924 0.90150 0.91289 0.93901 0.94238 Eigenvalues --- 1.00615 1.02701 1.03376 1.10691 1.14103 Eigenvalues --- 1.26362 1.30311 1.31304 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48310 0.48192 -0.42724 0.27379 -0.27213 Y39 X39 Z38 Z36 Y37 1 0.22209 -0.19879 -0.18399 -0.15414 0.14468 RFO step: Lambda0=3.409399162D-04 Lambda=-4.29171210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 TrRot= 0.001114 -0.001328 0.000836 1.386336 0.000138 -1.386259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.43084 0.00129 0.00000 0.01149 0.01283 -5.41801 Y1 -3.05317 -0.00143 0.00000 -0.01116 -0.01292 -3.06610 Z1 -0.11263 0.00009 0.00000 0.01297 0.01436 -0.09828 X2 -7.91948 -0.00039 0.00000 0.00903 0.01030 -7.90919 Y2 -2.12743 0.00039 0.00000 -0.01560 -0.01759 -2.14502 Z2 -0.39856 -0.00008 0.00000 -0.00245 -0.00112 -0.39968 X3 -3.78761 -0.00047 0.00000 0.00016 0.00134 -3.78627 Y3 -0.70458 -0.00031 0.00000 -0.00152 -0.00310 -0.70768 Z3 0.29824 0.00029 0.00000 0.00483 0.00586 0.30410 X4 -5.54262 0.00032 0.00000 -0.00440 -0.00337 -5.54599 Y4 1.30490 0.00020 0.00000 -0.00699 -0.00870 1.29620 Z4 0.33436 -0.00024 0.00000 0.00117 0.00197 0.33633 X5 -0.76167 0.00019 0.00000 0.00070 0.00158 -0.76009 Y5 2.51103 0.00013 0.00000 -0.00100 -0.00257 2.50847 Z5 -1.35873 -0.00029 0.00000 0.00207 0.00258 -1.35615 X6 1.78378 0.00003 0.00000 0.00093 0.00178 1.78556 Y6 2.68739 -0.00002 0.00000 -0.00301 -0.00449 2.68290 Z6 -2.10891 -0.00006 0.00000 0.00189 0.00232 -2.10659 X7 -0.65615 0.00003 0.00000 0.00052 0.00142 -0.65472 Y7 3.18140 -0.00004 0.00000 0.00394 0.00276 3.18416 Z7 1.46454 0.00013 0.00000 0.00054 0.00096 1.46549 X8 1.60994 -0.00009 0.00000 0.00082 0.00163 1.61157 Y8 4.57931 -0.00009 0.00000 0.00373 0.00275 4.58206 Z8 1.72012 -0.00007 0.00000 -0.00126 -0.00108 1.71904 X9 -0.45141 -0.00020 0.00000 0.00041 0.00154 -0.44986 Y9 0.76734 -0.00002 0.00000 0.00734 0.00639 0.77373 Z9 3.01764 0.00009 0.00000 0.00394 0.00468 3.02232 X10 -2.51417 0.00013 0.00000 0.00101 0.00226 -2.51191 Y10 -0.93245 0.00033 0.00000 0.00781 0.00664 -0.92580 Z10 2.61195 -0.00013 0.00000 0.00641 0.00744 2.61939 X11 -8.57315 0.00006 0.00000 -0.00443 -0.00324 -8.57638 Y11 0.10417 0.00008 0.00000 -0.01088 -0.01238 0.09178 Z11 3.55283 0.00003 0.00000 -0.00340 -0.00236 3.55047 X12 -9.89134 0.00001 0.00000 -0.00214 -0.00119 -9.89253 Y12 1.90367 0.00001 0.00000 -0.01687 -0.01905 1.88462 Z12 -0.69029 0.00001 0.00000 -0.00541 -0.00458 -0.69487 X13 -8.01168 -0.00016 0.00000 -0.00154 -0.00043 -8.01210 Y13 0.29214 -0.00033 0.00000 -0.01483 -0.01667 0.27547 Z13 0.73413 -0.00004 0.00000 -0.00335 -0.00235 0.73177 X14 2.80645 0.00011 0.00000 0.00139 0.00212 2.80857 Y14 4.73181 0.00013 0.00000 -0.00098 -0.00219 4.72962 Z14 -0.70254 0.00000 0.00000 -0.00126 -0.00114 -0.70368 X15 2.18713 -0.00001 0.00000 0.00279 0.00329 2.19043 Y15 7.26043 0.00000 0.00000 -0.00166 -0.00309 7.25734 Z15 -1.93813 -0.00002 0.00000 -0.00346 -0.00366 -1.94180 X16 5.60833 0.00000 0.00000 0.00097 0.00174 5.61007 Y16 4.32376 -0.00006 0.00000 -0.00366 -0.00461 4.31914 Z16 -0.36973 -0.00005 0.00000 -0.00086 -0.00075 -0.37049 X17 -4.90701 0.00073 0.00000 0.02390 0.02528 -4.88173 Y17 -4.03529 -0.00103 0.00000 -0.02857 -0.03052 -4.06581 Z17 -1.84088 0.00035 0.00000 0.02594 0.02745 -1.81343 X18 -5.25471 0.00016 0.00000 0.00753 0.00901 -5.24570 Y18 -4.30862 0.00015 0.00000 0.00240 0.00088 -4.30774 Z18 1.52120 -0.00035 0.00000 0.02284 0.02440 1.54560 X19 -1.93859 0.00001 0.00000 0.00236 0.00311 -1.93548 Y19 3.86713 -0.00002 0.00000 -0.00091 -0.00271 3.86442 Z19 -2.38710 0.00006 0.00000 0.00037 0.00073 -2.38637 X20 -2.27173 -0.00003 0.00000 0.00016 0.00100 -2.27073 Y20 4.31957 -0.00005 0.00000 0.00465 0.00343 4.32300 Z20 2.04434 -0.00003 0.00000 -0.00160 -0.00130 2.04304 X21 1.32147 0.00003 0.00000 0.00114 0.00232 1.32379 Y21 -0.15106 0.00007 0.00000 0.00784 0.00695 -0.14411 Z21 2.48020 -0.00004 0.00000 0.00406 0.00488 2.48508 X22 -0.40011 0.00005 0.00000 0.00143 0.00258 -0.39754 Y22 1.17379 0.00001 0.00000 0.00913 0.00845 1.18224 Z22 5.03591 -0.00002 0.00000 0.00346 0.00415 5.04006 X23 -8.52902 -0.00001 0.00000 -0.00540 -0.00432 -8.53334 Y23 1.98261 0.00000 0.00000 -0.00899 -0.01037 1.97223 Z23 4.40485 0.00003 0.00000 -0.00718 -0.00640 4.39846 X24 -7.16512 -0.00002 0.00000 -0.00448 -0.00316 -7.16828 Y24 -1.07211 0.00001 0.00000 -0.00773 -0.00900 -1.08111 Z24 4.49376 0.00000 0.00000 0.00043 0.00160 4.49535 X25 -10.44392 0.00000 0.00000 -0.00449 -0.00322 -10.44714 Y25 -0.71721 0.00002 0.00000 -0.01025 -0.01186 -0.72907 Z25 3.84006 -0.00001 0.00000 -0.00254 -0.00134 3.83872 X26 -9.92070 -0.00002 0.00000 -0.00166 -0.00084 -9.92154 Y26 3.81501 0.00002 0.00000 -0.01656 -0.01864 3.79637 Z26 0.08344 -0.00001 0.00000 -0.00545 -0.00488 0.07856 X27 -11.78040 0.00001 0.00000 -0.00271 -0.00170 -11.78209 Y27 1.09314 -0.00001 0.00000 -0.01532 -0.01763 1.07551 Z27 -0.52211 0.00001 0.00000 -0.00560 -0.00461 -0.52673 X28 -9.35370 -0.00001 0.00000 -0.00121 -0.00032 -9.35402 Y28 1.97772 -0.00001 0.00000 -0.01587 -0.01828 1.95944 Z28 -2.67859 0.00000 0.00000 -0.00508 -0.00428 -2.68287 X29 3.06635 0.00000 0.00000 0.00298 0.00343 3.06978 Y29 7.36629 -0.00001 0.00000 -0.00251 -0.00412 7.36217 Z29 -3.80200 0.00001 0.00000 -0.00334 -0.00358 -3.80558 X30 2.91441 0.00000 0.00000 0.00303 0.00345 2.91787 Y30 8.79755 -0.00001 0.00000 -0.00161 -0.00282 8.79473 Z30 -0.77095 0.00002 0.00000 -0.00358 -0.00402 -0.77497 X31 0.15113 0.00001 0.00000 0.00289 0.00338 0.15451 Y31 7.51751 0.00004 0.00000 -0.00070 -0.00231 7.51520 Z31 -2.14578 -0.00001 0.00000 -0.00351 -0.00370 -2.14947 X32 6.54500 -0.00001 0.00000 0.00124 0.00197 6.54697 Y32 4.24565 0.00002 0.00000 -0.00299 -0.00411 4.24153 Z32 -2.20533 0.00001 0.00000 -0.00074 -0.00064 -2.20597 X33 5.92119 -0.00002 0.00000 -0.00139 -0.00045 5.92074 Y33 2.55551 0.00000 0.00000 -0.00491 -0.00570 2.54982 Z33 0.62991 0.00006 0.00000 -0.00187 -0.00153 0.62838 X34 6.41725 0.00000 0.00000 0.00238 0.00306 6.42031 Y34 5.87517 -0.00002 0.00000 -0.00537 -0.00611 5.86906 Z34 0.72282 -0.00001 0.00000 0.00049 0.00036 0.72318 X35 -0.36779 -0.00464 0.00000 -0.01417 -0.01295 -0.38075 Y35 -2.15426 -0.00290 0.00000 -0.00997 -0.01168 -2.16593 Z35 -2.58477 -0.00416 0.00000 -0.00017 0.00097 -2.58380 X36 1.17377 0.01147 0.00000 -0.03302 -0.03154 1.14222 Y36 -4.89735 0.01419 0.00000 0.10436 0.10308 -4.79427 Z36 -0.25272 0.01130 0.00000 -0.00380 -0.00234 -0.25506 X37 3.36365 -0.00246 0.00000 0.01209 0.01348 3.37713 Y37 -4.05213 -0.00757 0.00000 -0.00746 -0.00871 -4.06084 Z37 -1.34664 -0.00227 0.00000 0.00619 0.00750 -1.33915 X38 -1.96114 -0.00185 0.00000 -0.00672 -0.00565 -1.96679 Y38 -0.08223 0.00148 0.00000 0.00113 -0.00061 -0.08284 Z38 -1.88535 0.00299 0.00000 0.00115 0.00204 -1.88331 X39 -2.86930 0.00394 0.00000 -0.00980 -0.00876 -2.87806 Y39 -0.39810 -0.00125 0.00000 0.01456 0.01244 -0.38565 Z39 -4.19901 0.00068 0.00000 0.00292 0.00388 -4.19513 X40 0.72633 -0.00144 0.00000 -0.04558 -0.04410 0.68223 Y40 -4.35048 -0.00240 0.00000 0.05718 0.05614 -4.29434 Z40 1.67348 -0.00049 0.00000 0.00265 0.00406 1.67754 X41 3.68856 0.00055 0.00000 -0.00384 -0.00245 3.68611 Y41 -4.61484 0.00028 0.00000 -0.01118 -0.01267 -4.62751 Z41 -3.29480 0.00055 0.00000 0.00640 0.00777 -3.28703 X42 5.46306 0.00036 0.00000 0.02177 0.02309 5.48615 Y42 -2.73974 0.00111 0.00000 -0.02601 -0.02693 -2.76667 Z42 -0.15351 0.00032 0.00000 0.00201 0.00308 -0.15043 X43 7.48825 -0.00020 0.00000 0.01913 0.02036 7.50861 Y43 -1.97032 -0.00015 0.00000 -0.02239 -0.02337 -1.99370 Z43 -1.67779 -0.00006 0.00000 0.00044 0.00135 -1.67643 X44 5.67041 -0.00025 0.00000 0.01245 0.01382 5.68422 Y44 -2.44703 -0.00008 0.00000 -0.01546 -0.01602 -2.46305 Z44 2.47396 -0.00015 0.00000 0.00174 0.00276 2.47672 X45 9.64725 0.00013 0.00000 0.01156 0.01273 9.65998 Y45 -0.92866 0.00009 0.00000 -0.00806 -0.00873 -0.93738 Z45 -0.61942 -0.00003 0.00000 0.00054 0.00126 -0.61816 X46 7.36005 0.00000 0.00000 0.01861 0.01980 7.37986 Y46 -2.21172 0.00001 0.00000 -0.02344 -0.02471 -2.23643 Z46 -3.70902 0.00003 0.00000 0.00071 0.00166 -3.70736 X47 7.82077 -0.00004 0.00000 0.00730 0.00861 7.82938 Y47 -1.38697 -0.00004 0.00000 -0.00655 -0.00680 -1.39377 Z47 3.52683 0.00006 0.00000 0.00167 0.00250 3.52933 X48 4.17923 0.00005 0.00000 0.00893 0.01038 4.18961 Y48 -3.11215 -0.00001 0.00000 -0.01214 -0.01264 -3.12479 Z48 3.70944 0.00002 0.00000 -0.00075 0.00041 3.70985 X49 9.81690 -0.00018 0.00000 0.00558 0.00680 9.82370 Y49 -0.63058 -0.00010 0.00000 -0.00322 -0.00352 -0.63410 Z49 1.98570 -0.00011 0.00000 0.00061 0.00129 1.98699 X50 11.19703 -0.00004 0.00000 0.00950 0.01059 11.20762 Y50 -0.34851 -0.00002 0.00000 -0.00080 -0.00151 -0.35002 Z50 -1.82499 0.00001 0.00000 0.00181 0.00241 -1.82258 X51 7.95858 -0.00001 0.00000 0.00425 0.00559 7.96417 Y51 -1.17939 -0.00001 0.00000 0.00123 0.00126 -1.17813 Z51 5.55907 -0.00004 0.00000 0.00089 0.00169 5.56076 X52 11.50365 -0.00001 0.00000 0.00099 0.00216 11.50582 Y52 0.17777 -0.00001 0.00000 0.00609 0.00603 0.18379 Z52 2.81950 -0.00001 0.00000 0.00074 0.00125 2.82076 X53 0.13354 -0.00709 0.00000 -0.12172 -0.12015 0.01339 Y53 -6.45752 -0.00075 0.00000 0.19370 0.19222 -6.26529 Z53 -1.00924 -0.00838 0.00000 -0.09562 -0.09393 -1.10317 Item Value Threshold Converged? Maximum Force 0.014189 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.192224 0.001800 NO RMS Displacement 0.023763 0.001200 NO Predicted change in Energy=-1.944294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868149 -1.775978 -0.247214 2 8 0 -4.188898 -1.282973 -0.363092 3 6 0 -2.011430 -0.548020 0.079350 4 8 0 -2.948260 0.501549 0.191856 5 6 0 -0.418584 1.235150 -0.638954 6 8 0 0.928242 1.370267 -1.024583 7 6 0 -0.365601 1.455603 0.880602 8 8 0 0.829647 2.186319 1.082827 9 6 0 -0.250909 0.110946 1.585036 10 8 0 -1.337186 -0.770960 1.289674 11 6 0 -4.549466 -0.296355 1.825920 12 6 0 -5.249646 0.849267 -0.325680 13 6 0 -4.250507 -0.062224 0.349690 14 6 0 1.463405 2.384089 -0.186118 15 6 0 1.129587 3.774057 -0.717178 16 6 0 2.946923 2.159484 -0.028717 17 1 0 -2.581027 -2.218698 -1.198913 18 1 0 -2.773995 -2.508997 0.559371 19 1 0 -1.044051 1.996071 -1.117213 20 1 0 -1.224121 2.023445 1.238900 21 1 0 0.690399 -0.341944 1.258713 22 1 0 -0.224994 0.229177 2.668052 23 1 0 -4.532236 0.653864 2.363393 24 1 0 -3.801343 -0.956056 2.268159 25 1 0 -5.537199 -0.747984 1.937230 26 1 0 -5.270606 1.819372 0.173967 27 1 0 -6.247327 0.409558 -0.277110 28 1 0 -4.964277 0.985942 -1.369409 29 1 0 1.595200 3.921510 -1.693812 30 1 0 1.509845 4.530030 -0.027821 31 1 0 0.051581 3.914312 -0.815351 32 1 0 3.443488 2.209591 -0.999192 33 1 0 3.115977 1.179843 0.412620 34 1 0 3.370984 2.925812 0.622735 35 8 0 -0.204340 -1.167950 -1.510833 36 6 0 0.608228 -2.660964 -0.409368 37 6 0 1.789147 -2.216063 -0.944071 38 6 0 -1.049693 -0.108346 -1.042248 39 8 0 -1.530342 -0.159088 -2.275634 40 1 0 0.362809 -2.491881 0.632892 41 1 0 1.954847 -2.420005 -1.997686 42 6 0 2.901178 -1.585491 -0.254115 43 6 0 3.969703 -1.099051 -1.019915 44 6 0 3.004322 -1.551488 1.145076 45 6 0 5.104847 -0.587423 -0.410131 46 1 0 3.902883 -1.129495 -2.101936 47 6 0 4.136145 -1.032771 1.752495 48 1 0 2.214891 -1.963741 1.762195 49 6 0 5.189823 -0.552634 0.977427 50 1 0 5.922537 -0.215601 -1.015675 51 1 0 4.206234 -1.016608 2.833482 52 1 0 6.077392 -0.157129 1.457154 53 1 0 0.015278 -3.398430 -0.927796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3710008 0.1376618 0.1218317 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2849.0555659337 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2849.0038057446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000527 -0.000112 0.000170 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32908032. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3278 315. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3212 497. Error on total polarization charges = 0.01314 SCF Done: E(RwB97XD) = -1304.10941261 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479981 -0.000537713 0.000082474 2 8 -0.000071789 0.000040521 -0.000018308 3 6 -0.000157501 -0.000113917 0.000121164 4 8 0.000093149 0.000019660 -0.000061484 5 6 0.000059260 0.000049439 -0.000075280 6 8 0.000022221 -0.000027144 -0.000006278 7 6 0.000021331 -0.000002081 0.000045467 8 8 -0.000015949 -0.000019471 -0.000022092 9 6 -0.000070277 0.000008724 0.000051495 10 8 0.000041452 0.000151592 0.000008815 11 6 0.000010187 -0.000032025 0.000001600 12 6 0.000000082 -0.000081451 -0.000015284 13 6 -0.000046203 -0.000183606 -0.000021981 14 6 0.000045777 0.000028971 -0.000003189 15 6 0.000011571 -0.000014615 -0.000019191 16 6 0.000010912 -0.000043098 -0.000015297 17 1 0.000311872 -0.000419305 0.000257006 18 1 0.000081207 0.000068561 -0.000037193 19 1 0.000016793 -0.000010607 0.000025981 20 1 -0.000012915 -0.000002094 -0.000013416 21 1 0.000025410 0.000109707 0.000034838 22 1 0.000025416 0.000037703 0.000008427 23 1 -0.000024254 -0.000045963 -0.000018526 24 1 -0.000026870 -0.000032828 0.000002246 25 1 -0.000014878 -0.000041118 -0.000011915 26 1 -0.000010000 -0.000070262 -0.000022914 27 1 -0.000007178 -0.000073474 -0.000018079 28 1 -0.000005330 -0.000075998 -0.000020057 29 1 0.000013480 -0.000017965 -0.000010975 30 1 0.000014840 -0.000013729 -0.000007240 31 1 0.000017040 0.000005542 -0.000017991 32 1 0.000004425 -0.000009762 0.000000334 33 1 -0.000010848 -0.000023277 0.000015042 34 1 0.000010706 -0.000033374 -0.000001921 35 8 -0.001624488 -0.000550048 -0.001373179 36 6 0.003376587 0.004466424 0.002548899 37 6 -0.001709977 -0.003132483 -0.000464327 38 6 -0.000606104 0.000463920 0.000863811 39 8 0.001184689 -0.000240006 0.000198940 40 1 -0.000669160 -0.000678023 -0.000306235 41 1 0.000179647 0.000092059 0.000214925 42 6 0.000110377 0.000170266 0.000184908 43 6 0.000048584 -0.000155995 -0.000046994 44 6 -0.000012742 -0.000066702 -0.000000888 45 6 0.000078306 -0.000011515 -0.000009360 46 1 0.000086030 -0.000098851 0.000020814 47 6 0.000003803 -0.000053995 0.000035318 48 1 0.000052640 -0.000053420 -0.000000267 49 6 -0.000024250 -0.000048077 -0.000038707 50 1 0.000018830 -0.000013686 0.000011316 51 1 0.000016703 -0.000000853 -0.000014213 52 1 -0.000003160 0.000017469 -0.000004378 53 1 -0.001349436 0.001297971 -0.002036662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466424 RMS 0.000656088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 ITU= 0 0 Eigenvalues --- -0.14840 0.00014 0.00022 0.00049 0.00062 Eigenvalues --- 0.00100 0.00108 0.00132 0.00143 0.00179 Eigenvalues --- 0.00187 0.00220 0.00266 0.00285 0.00325 Eigenvalues --- 0.00406 0.00425 0.00541 0.00660 0.00708 Eigenvalues --- 0.00888 0.00965 0.01113 0.01384 0.01502 Eigenvalues --- 0.01582 0.01716 0.01927 0.02182 0.02416 Eigenvalues --- 0.02569 0.02575 0.02871 0.03035 0.03221 Eigenvalues --- 0.03271 0.03596 0.03693 0.04077 0.04444 Eigenvalues --- 0.04706 0.04774 0.05025 0.05310 0.05396 Eigenvalues --- 0.05480 0.05622 0.05807 0.05842 0.05935 Eigenvalues --- 0.06177 0.06452 0.06573 0.06772 0.07026 Eigenvalues --- 0.07294 0.07386 0.07825 0.08233 0.08445 Eigenvalues --- 0.08755 0.09245 0.09738 0.09932 0.10108 Eigenvalues --- 0.10289 0.10526 0.10559 0.10712 0.11283 Eigenvalues --- 0.11557 0.11677 0.12170 0.12443 0.12651 Eigenvalues --- 0.13189 0.13549 0.13681 0.14949 0.15638 Eigenvalues --- 0.16425 0.16881 0.17096 0.17901 0.18364 Eigenvalues --- 0.18450 0.19387 0.20589 0.20694 0.20895 Eigenvalues --- 0.21840 0.22072 0.22456 0.23274 0.24644 Eigenvalues --- 0.25266 0.26426 0.28034 0.30491 0.30876 Eigenvalues --- 0.32857 0.36602 0.37161 0.38467 0.41747 Eigenvalues --- 0.43048 0.45449 0.45571 0.45959 0.49850 Eigenvalues --- 0.51691 0.54342 0.55141 0.56201 0.58616 Eigenvalues --- 0.60890 0.61679 0.63071 0.64487 0.66946 Eigenvalues --- 0.68375 0.70803 0.71029 0.74381 0.74540 Eigenvalues --- 0.76273 0.78412 0.78841 0.79674 0.80198 Eigenvalues --- 0.80675 0.83110 0.83956 0.84165 0.84921 Eigenvalues --- 0.85677 0.86092 0.86303 0.88172 0.89268 Eigenvalues --- 0.89924 0.90150 0.91289 0.93910 0.94240 Eigenvalues --- 1.00626 1.02700 1.03395 1.10691 1.14104 Eigenvalues --- 1.26358 1.30311 1.31304 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48304 0.48171 -0.42682 0.27393 -0.27235 Y39 X39 Z38 Z36 Y37 1 0.22253 -0.19888 -0.18404 -0.15452 0.14451 RFO step: Lambda0=3.712416893D-05 Lambda=-9.67986812D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 TrRot= -0.000221 0.001766 0.000390 -1.038833 0.000466 1.038744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.41801 0.00048 0.00000 0.02745 0.02694 -5.39106 Y1 -3.06610 -0.00054 0.00000 -0.00739 -0.00512 -3.07122 Z1 -0.09828 0.00008 0.00000 0.02409 0.02452 -0.07376 X2 -7.90919 -0.00007 0.00000 0.02234 0.02183 -7.88736 Y2 -2.14502 0.00004 0.00000 -0.02896 -0.02634 -2.17136 Z2 -0.39968 -0.00002 0.00000 -0.00010 0.00128 -0.39840 X3 -3.78627 -0.00016 0.00000 0.00395 0.00374 -3.78253 Y3 -0.70768 -0.00011 0.00000 0.01136 0.01333 -0.69435 Z3 0.30410 0.00012 0.00000 0.01307 0.01407 0.31818 X4 -5.54599 0.00009 0.00000 -0.01387 -0.01389 -5.55988 Y4 1.29620 0.00002 0.00000 -0.00544 -0.00333 1.29288 Z4 0.33633 -0.00006 0.00000 0.01416 0.01638 0.35271 X5 -0.76009 0.00006 0.00000 -0.00527 -0.00559 -0.76568 Y5 2.50847 0.00005 0.00000 0.02268 0.02505 2.53352 Z5 -1.35615 -0.00008 0.00000 0.00393 0.00552 -1.35063 X6 1.78556 0.00002 0.00000 -0.00513 -0.00561 1.77995 Y6 2.68290 -0.00003 0.00000 0.01126 0.01372 2.69662 Z6 -2.10659 -0.00001 0.00000 0.00121 0.00226 -2.10434 X7 -0.65472 0.00002 0.00000 0.00118 0.00159 -0.65313 Y7 3.18416 0.00000 0.00000 0.02599 0.02723 3.21139 Z7 1.46549 0.00005 0.00000 0.00203 0.00386 1.46936 X8 1.61157 -0.00002 0.00000 0.00177 0.00236 1.61393 Y8 4.58206 -0.00002 0.00000 0.02647 0.02740 4.60946 Z8 1.71904 -0.00002 0.00000 -0.00504 -0.00318 1.71586 X9 -0.44986 -0.00007 0.00000 0.00676 0.00732 -0.44254 Y9 0.77373 0.00001 0.00000 0.02971 0.03030 0.80402 Z9 3.02232 0.00005 0.00000 0.00568 0.00649 3.02882 X10 -2.51191 0.00004 0.00000 0.01021 0.01054 -2.50138 Y10 -0.92580 0.00015 0.00000 0.02534 0.02627 -0.89953 Z10 2.61939 0.00001 0.00000 0.01156 0.01218 2.63157 X11 -8.57638 0.00001 0.00000 -0.01912 -0.01850 -8.59488 Y11 0.09178 -0.00003 0.00000 -0.03300 -0.03190 0.05988 Z11 3.55047 0.00000 0.00000 -0.00361 -0.00116 3.54930 X12 -9.89253 0.00000 0.00000 -0.01315 -0.01338 -9.90591 Y12 1.88462 -0.00008 0.00000 -0.04694 -0.04402 1.84060 Z12 -0.69487 -0.00002 0.00000 -0.01191 -0.00844 -0.70331 X13 -8.01210 -0.00005 0.00000 -0.00697 -0.00700 -8.01910 Y13 0.27547 -0.00018 0.00000 -0.02972 -0.02754 0.24793 Z13 0.73177 -0.00002 0.00000 -0.00085 0.00154 0.73331 X14 2.80857 0.00005 0.00000 0.00635 0.00638 2.81495 Y14 4.72962 0.00003 0.00000 0.00872 0.01052 4.74014 Z14 -0.70368 0.00000 0.00000 -0.00433 -0.00270 -0.70638 X15 2.19043 0.00001 0.00000 0.02344 0.02339 2.21382 Y15 7.25734 -0.00001 0.00000 0.00841 0.01077 7.26811 Z15 -1.94180 -0.00002 0.00000 -0.01271 -0.00993 -1.95172 X16 5.61007 0.00001 0.00000 0.00339 0.00346 5.61354 Y16 4.31914 -0.00004 0.00000 -0.01125 -0.00983 4.30931 Z16 -0.37049 -0.00002 0.00000 -0.00106 -0.00026 -0.37075 X17 -4.88173 0.00031 0.00000 0.04729 0.04628 -4.83544 Y17 -4.06581 -0.00042 0.00000 -0.02440 -0.02149 -4.08730 Z17 -1.81343 0.00026 0.00000 0.03980 0.03969 -1.77374 X18 -5.24570 0.00008 0.00000 0.02788 0.02765 -5.21805 Y18 -4.30774 0.00007 0.00000 0.01171 0.01331 -4.29444 Z18 1.54560 -0.00004 0.00000 0.03869 0.03859 1.58419 X19 -1.93548 0.00002 0.00000 -0.00079 -0.00123 -1.93670 Y19 3.86442 -0.00001 0.00000 0.02593 0.02882 3.89324 Z19 -2.38637 0.00003 0.00000 0.00323 0.00563 -2.38074 X20 -2.27073 -0.00001 0.00000 0.00273 0.00338 -2.26735 Y20 4.32300 0.00000 0.00000 0.02701 0.02816 4.35116 Z20 2.04304 -0.00001 0.00000 0.00463 0.00730 2.05035 X21 1.32379 0.00003 0.00000 0.00884 0.00920 1.33299 Y21 -0.14411 0.00011 0.00000 0.03296 0.03361 -0.11050 Z21 2.48508 0.00003 0.00000 0.00584 0.00587 2.49095 X22 -0.39754 0.00003 0.00000 0.00841 0.00949 -0.38805 Y22 1.18224 0.00004 0.00000 0.03330 0.03307 1.21532 Z22 5.04006 0.00001 0.00000 0.00489 0.00586 5.04592 X23 -8.53334 -0.00002 0.00000 -0.03790 -0.03691 -8.57025 Y23 1.97223 -0.00005 0.00000 -0.03195 -0.03119 1.94104 Z23 4.39846 -0.00002 0.00000 -0.00502 -0.00183 4.39663 X24 -7.16828 -0.00003 0.00000 -0.01346 -0.01272 -7.18100 Y24 -1.08111 -0.00003 0.00000 -0.02044 -0.01984 -1.10096 Z24 4.49535 0.00000 0.00000 0.00380 0.00544 4.50080 X25 -10.44714 -0.00001 0.00000 -0.01367 -0.01306 -10.46020 Y25 -0.72907 -0.00004 0.00000 -0.04792 -0.04677 -0.77583 Z25 3.83872 -0.00001 0.00000 -0.01106 -0.00851 3.83021 X26 -9.92154 -0.00001 0.00000 -0.02977 -0.02964 -9.95118 Y26 3.79637 -0.00007 0.00000 -0.04570 -0.04309 3.75328 Z26 0.07856 -0.00002 0.00000 -0.01556 -0.01131 0.06724 X27 -11.78209 -0.00001 0.00000 -0.00817 -0.00843 -11.79052 Y27 1.07551 -0.00007 0.00000 -0.05985 -0.05683 1.01868 Z27 -0.52673 -0.00002 0.00000 -0.01859 -0.01501 -0.54174 X28 -9.35402 -0.00001 0.00000 -0.00468 -0.00537 -9.35939 Y28 1.95944 -0.00008 0.00000 -0.04660 -0.04293 1.91651 Z28 -2.68287 -0.00002 0.00000 -0.00961 -0.00624 -2.68912 X29 3.06978 0.00001 0.00000 0.02616 0.02569 3.09547 Y29 7.36217 -0.00002 0.00000 -0.00195 0.00108 7.36325 Z29 -3.80558 -0.00001 0.00000 -0.01195 -0.00934 -3.81492 X30 2.91787 0.00001 0.00000 0.03004 0.03041 2.94827 Y30 8.79473 -0.00001 0.00000 0.00774 0.00957 8.80430 Z30 -0.77497 -0.00001 0.00000 -0.01597 -0.01274 -0.78771 X31 0.15451 0.00002 0.00000 0.02494 0.02487 0.17938 Y31 7.51520 0.00001 0.00000 0.01833 0.02095 7.53615 Z31 -2.14947 -0.00002 0.00000 -0.01572 -0.01235 -2.16182 X32 6.54697 0.00000 0.00000 0.00533 0.00496 6.55193 Y32 4.24153 -0.00001 0.00000 -0.01323 -0.01115 4.23038 Z32 -2.20597 0.00000 0.00000 -0.00004 0.00050 -2.20547 X33 5.92074 -0.00001 0.00000 -0.00970 -0.00955 5.91119 Y33 2.54982 -0.00002 0.00000 -0.01634 -0.01535 2.53447 Z33 0.62838 0.00002 0.00000 -0.00528 -0.00527 0.62311 X34 6.42031 0.00001 0.00000 0.01268 0.01315 6.43346 Y34 5.86906 -0.00003 0.00000 -0.01949 -0.01858 5.85048 Z34 0.72318 0.00000 0.00000 0.00372 0.00493 0.72812 X35 -0.38075 -0.00162 0.00000 -0.01707 -0.01809 -0.39884 Y35 -2.16593 -0.00055 0.00000 0.03204 0.03488 -2.13105 Z35 -2.58380 -0.00137 0.00000 -0.01751 -0.01788 -2.60168 X36 1.14222 0.00338 0.00000 -0.03286 -0.03357 1.10866 Y36 -4.79427 0.00447 0.00000 0.07469 0.07647 -4.71780 Z36 -0.25506 0.00255 0.00000 -0.01657 -0.01833 -0.27340 X37 3.37713 -0.00171 0.00000 -0.00047 -0.00137 3.37576 Y37 -4.06084 -0.00313 0.00000 -0.00235 -0.00034 -4.06118 Z37 -1.33915 -0.00046 0.00000 -0.00343 -0.00547 -1.34462 X38 -1.96679 -0.00061 0.00000 -0.01116 -0.01183 -1.97862 Y38 -0.08284 0.00046 0.00000 0.02507 0.02776 -0.05508 Z38 -1.88331 0.00086 0.00000 0.00476 0.00559 -1.87772 X39 -2.87806 0.00118 0.00000 -0.02785 -0.02909 -2.90716 Y39 -0.38565 -0.00024 0.00000 0.03893 0.04264 -0.34302 Z39 -4.19513 0.00020 0.00000 0.00831 0.00924 -4.18589 X40 0.68223 -0.00067 0.00000 -0.04420 -0.04440 0.63783 Y40 -4.29434 -0.00068 0.00000 0.07920 0.08025 -4.21409 Z40 1.67754 -0.00031 0.00000 -0.02200 -0.02345 1.65409 X41 3.68611 0.00018 0.00000 -0.00112 -0.00253 3.68358 Y41 -4.62751 0.00009 0.00000 -0.02090 -0.01814 -4.64565 Z41 -3.28703 0.00021 0.00000 0.00216 -0.00019 -3.28721 X42 5.48615 0.00011 0.00000 0.01014 0.00963 5.49579 Y42 -2.76667 0.00017 0.00000 -0.02262 -0.02128 -2.78795 Z42 -0.15043 0.00018 0.00000 -0.00257 -0.00460 -0.15503 X43 7.50861 0.00005 0.00000 0.01763 0.01684 7.52545 Y43 -1.99370 -0.00016 0.00000 -0.03400 -0.03223 -2.02592 Z43 -1.67643 -0.00005 0.00000 0.00097 -0.00123 -1.67766 X44 5.68422 -0.00001 0.00000 0.00209 0.00223 5.68646 Y44 -2.46305 -0.00007 0.00000 -0.01582 -0.01555 -2.47860 Z44 2.47672 0.00000 0.00000 -0.00238 -0.00433 2.47239 X45 9.65998 0.00008 0.00000 0.01405 0.01359 9.67357 Y45 -0.93738 -0.00001 0.00000 -0.03055 -0.02939 -0.96677 Z45 -0.61816 -0.00001 0.00000 0.00444 0.00216 -0.61600 X46 7.37986 0.00009 0.00000 0.02417 0.02287 7.40273 Y46 -2.23643 -0.00010 0.00000 -0.04143 -0.03883 -2.27526 Z46 -3.70736 0.00002 0.00000 0.00146 -0.00081 -3.70817 X47 7.82938 0.00000 0.00000 0.00069 0.00118 7.83056 Y47 -1.39377 -0.00005 0.00000 -0.01671 -0.01706 -1.41083 Z47 3.52933 0.00004 0.00000 0.00106 -0.00096 3.52837 X48 4.18961 0.00005 0.00000 -0.00386 -0.00349 4.18612 Y48 -3.12479 -0.00005 0.00000 -0.00963 -0.00972 -3.13451 Z48 3.70985 0.00000 0.00000 -0.00619 -0.00804 3.70181 X49 9.82370 -0.00002 0.00000 0.00509 0.00528 9.82898 Y49 -0.63410 -0.00005 0.00000 -0.02169 -0.02159 -0.65570 Z49 1.98699 -0.00004 0.00000 0.00418 0.00199 1.98897 X50 11.20762 0.00002 0.00000 0.01826 0.01758 11.22520 Y50 -0.35002 -0.00001 0.00000 -0.03469 -0.03318 -0.38321 Z50 -1.82258 0.00001 0.00000 0.00793 0.00551 -1.81707 X51 7.96417 0.00002 0.00000 -0.00441 -0.00342 7.96075 Y51 -1.17813 0.00000 0.00000 -0.01089 -0.01206 -1.19018 Z51 5.56076 -0.00001 0.00000 0.00075 -0.00121 5.55955 X52 11.50582 0.00000 0.00000 0.00231 0.00277 11.50858 Y52 0.18379 0.00002 0.00000 -0.01835 -0.01874 0.16506 Z52 2.82076 0.00000 0.00000 0.00657 0.00431 2.82507 X53 0.01339 -0.00135 0.00000 -0.06492 -0.06595 -0.05256 Y53 -6.26529 0.00130 0.00000 0.10600 0.10823 -6.15706 Z53 -1.10317 -0.00204 0.00000 -0.03386 -0.03593 -1.13910 Item Value Threshold Converged? Maximum Force 0.004466 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.108231 0.001800 NO RMS Displacement 0.023731 0.001200 NO Predicted change in Energy=-4.459081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854622 -1.779159 -0.240664 2 8 0 -4.177698 -1.295145 -0.368953 3 6 0 -2.009627 -0.542358 0.084755 4 8 0 -2.955188 0.498510 0.200089 5 6 0 -0.420516 1.248351 -0.632350 6 8 0 0.926521 1.377898 -1.019496 7 6 0 -0.364078 1.466058 0.887031 8 8 0 0.831933 2.196011 1.087818 9 6 0 -0.247337 0.121007 1.589537 10 8 0 -1.332317 -0.761904 1.294348 11 6 0 -4.559701 -0.316939 1.820918 12 6 0 -5.255833 0.828670 -0.332333 13 6 0 -4.254087 -0.076937 0.347042 14 6 0 1.468355 2.387820 -0.180991 15 6 0 1.144495 3.779885 -0.712313 16 6 0 2.950206 2.151114 -0.023453 17 1 0 -2.557192 -2.228890 -1.186229 18 1 0 -2.760807 -2.505317 0.572363 19 1 0 -1.043109 2.012858 -1.108566 20 1 0 -1.221444 2.033776 1.248405 21 1 0 0.694796 -0.329783 1.262158 22 1 0 -0.220547 0.237902 2.672670 23 1 0 -4.551842 0.632230 2.360542 24 1 0 -3.809062 -0.972174 2.265746 25 1 0 -5.544802 -0.775750 1.926146 26 1 0 -5.285003 1.798076 0.168353 27 1 0 -6.251123 0.382991 -0.289304 28 1 0 -4.965831 0.968388 -1.374399 29 1 0 1.611726 3.924489 -1.688585 30 1 0 1.528687 4.533368 -0.022413 31 1 0 0.067356 3.926494 -0.811219 32 1 0 3.447890 2.202737 -0.993304 33 1 0 3.111701 1.167542 0.412459 34 1 0 3.379646 2.910658 0.632434 35 8 0 -0.213994 -1.146285 -1.522274 36 6 0 0.589098 -2.620729 -0.422645 37 6 0 1.787658 -2.216129 -0.952832 38 6 0 -1.055572 -0.092324 -1.039168 39 8 0 -1.545048 -0.131969 -2.270179 40 1 0 0.337717 -2.452004 0.617461 41 1 0 1.952992 -2.427061 -2.005023 42 6 0 2.905707 -1.599034 -0.261468 43 6 0 3.978580 -1.117124 -1.024434 44 6 0 3.004515 -1.565750 1.138261 45 6 0 5.112103 -0.606411 -0.411051 46 1 0 3.915284 -1.148196 -2.106654 47 6 0 4.135889 -1.050220 1.749070 48 1 0 2.211622 -1.975922 1.752390 49 6 0 5.192253 -0.571189 0.976907 50 1 0 5.932304 -0.235631 -1.013793 51 1 0 4.203211 -1.034278 2.830229 52 1 0 6.078564 -0.176054 1.459296 53 1 0 -0.021320 -3.338981 -0.950892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3706808 0.1374731 0.1216737 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2848.4926144350 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2848.4408344688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001687 -0.000078 0.000328 Ang= -0.20 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32868300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 3301 1961. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1669 1536. Error on total polarization charges = 0.01314 SCF Done: E(RwB97XD) = -1304.10985453 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191418 -0.000240051 0.000019658 2 8 0.000121902 -0.000010539 0.000086994 3 6 -0.000099308 -0.000020596 0.000025903 4 8 0.000042718 -0.000059871 0.000037830 5 6 0.000032630 0.000044583 -0.000024126 6 8 0.000022106 0.000008063 0.000001433 7 6 0.000057700 0.000049908 0.000025746 8 8 0.000019486 0.000025527 -0.000033583 9 6 -0.000030191 0.000040294 0.000025415 10 8 -0.000021335 0.000121636 0.000043523 11 6 -0.000002069 -0.000056335 0.000003395 12 6 0.000012263 -0.000087808 -0.000012692 13 6 0.000030950 -0.000123641 -0.000028383 14 6 0.000016295 0.000008740 -0.000006797 15 6 0.000028569 -0.000007506 -0.000017922 16 6 -0.000006498 -0.000026612 0.000010660 17 1 0.000110404 -0.000060843 0.000257754 18 1 0.000019560 0.000098683 -0.000051209 19 1 0.000009966 0.000015618 0.000017419 20 1 -0.000111452 -0.000034643 -0.000029382 21 1 0.000058124 0.000020980 0.000034691 22 1 0.000017338 0.000048318 0.000007791 23 1 -0.000046031 -0.000082357 -0.000031979 24 1 -0.000074537 -0.000018030 0.000004749 25 1 0.000005086 -0.000059093 -0.000014130 26 1 -0.000029903 -0.000100219 -0.000031772 27 1 0.000007807 -0.000089004 -0.000021335 28 1 -0.000008725 -0.000075766 -0.000009717 29 1 0.000024748 -0.000011753 -0.000007615 30 1 0.000034667 -0.000002447 -0.000020699 31 1 0.000040926 0.000015447 -0.000024623 32 1 0.000004960 -0.000017472 -0.000001330 33 1 -0.000006562 -0.000007487 -0.000006020 34 1 0.000008015 -0.000048046 -0.000006779 35 8 -0.000438697 -0.000032677 -0.000379733 36 6 0.002317373 0.001812583 -0.000120687 37 6 -0.002134419 -0.001700975 0.000431136 38 6 -0.000294275 0.000139242 0.000052129 39 8 0.000253266 0.000157620 0.000145483 40 1 -0.000209197 -0.000115045 -0.000058095 41 1 -0.000010975 0.000037224 0.000122319 42 6 -0.000151312 -0.000074719 0.000148636 43 6 0.000040366 -0.000113107 -0.000052215 44 6 -0.000016049 -0.000016784 0.000023425 45 6 0.000031995 -0.000034266 0.000016640 46 1 0.000064266 -0.000082171 0.000023424 47 6 -0.000006705 -0.000040864 0.000027199 48 1 0.000027105 -0.000017721 -0.000028175 49 6 -0.000003735 -0.000040420 -0.000041214 50 1 0.000027275 -0.000036928 0.000010180 51 1 0.000004295 -0.000011175 -0.000021095 52 1 -0.000002432 -0.000010300 -0.000003768 53 1 0.000020827 0.000922801 -0.000518456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002317373 RMS 0.000341318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.14841 0.00013 0.00020 0.00042 0.00061 Eigenvalues --- 0.00100 0.00108 0.00132 0.00143 0.00179 Eigenvalues --- 0.00187 0.00220 0.00265 0.00287 0.00325 Eigenvalues --- 0.00407 0.00424 0.00541 0.00661 0.00708 Eigenvalues --- 0.00888 0.00965 0.01113 0.01384 0.01502 Eigenvalues --- 0.01583 0.01716 0.01946 0.02182 0.02420 Eigenvalues --- 0.02571 0.02579 0.02876 0.03036 0.03222 Eigenvalues --- 0.03273 0.03598 0.03697 0.04078 0.04442 Eigenvalues --- 0.04707 0.04773 0.05025 0.05310 0.05396 Eigenvalues --- 0.05479 0.05622 0.05806 0.05844 0.05935 Eigenvalues --- 0.06177 0.06453 0.06571 0.06773 0.07026 Eigenvalues --- 0.07295 0.07384 0.07826 0.08234 0.08445 Eigenvalues --- 0.08755 0.09245 0.09739 0.09932 0.10108 Eigenvalues --- 0.10289 0.10527 0.10559 0.10712 0.11283 Eigenvalues --- 0.11557 0.11677 0.12169 0.12443 0.12652 Eigenvalues --- 0.13188 0.13549 0.13681 0.14949 0.15638 Eigenvalues --- 0.16425 0.16881 0.17095 0.17901 0.18362 Eigenvalues --- 0.18450 0.19389 0.20589 0.20694 0.20895 Eigenvalues --- 0.21839 0.22072 0.22458 0.23274 0.24646 Eigenvalues --- 0.25265 0.26426 0.28034 0.30491 0.30876 Eigenvalues --- 0.32851 0.36602 0.37160 0.38467 0.41738 Eigenvalues --- 0.43048 0.45449 0.45571 0.45958 0.49851 Eigenvalues --- 0.51691 0.54342 0.55141 0.56202 0.58616 Eigenvalues --- 0.60890 0.61680 0.63079 0.64486 0.66946 Eigenvalues --- 0.68375 0.70803 0.71029 0.74381 0.74540 Eigenvalues --- 0.76273 0.78417 0.78842 0.79674 0.80197 Eigenvalues --- 0.80678 0.83114 0.83950 0.84163 0.84927 Eigenvalues --- 0.85679 0.86094 0.86302 0.88172 0.89266 Eigenvalues --- 0.89925 0.90151 0.91291 0.93917 0.94242 Eigenvalues --- 1.00633 1.02699 1.03404 1.10690 1.14104 Eigenvalues --- 1.26351 1.30310 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48306 0.48170 -0.42667 0.27406 -0.27227 Y39 X39 Z38 Z36 Y37 1 0.22264 -0.19898 -0.18404 -0.15461 0.14444 RFO step: Lambda0=5.004419608D-06 Lambda=-4.39650672D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 TrRot= -0.000901 0.003016 0.000652 -0.889803 0.000540 0.889685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.39106 0.00019 0.00000 0.03278 0.03150 -5.35956 Y1 -3.07122 -0.00024 0.00000 -0.00387 -0.00020 -3.07142 Z1 -0.07376 0.00002 0.00000 0.02630 0.02748 -0.04628 X2 -7.88736 0.00012 0.00000 0.02674 0.02544 -7.86191 Y2 -2.17136 -0.00001 0.00000 -0.03050 -0.02640 -2.19776 Z2 -0.39840 0.00009 0.00000 0.00410 0.00650 -0.39190 X3 -3.78253 -0.00010 0.00000 0.00644 0.00557 -3.77696 Y3 -0.69435 -0.00002 0.00000 0.01603 0.01935 -0.67499 Z3 0.31818 0.00003 0.00000 0.01686 0.01851 0.33669 X4 -5.55988 0.00004 0.00000 -0.01479 -0.01541 -5.57530 Y4 1.29288 -0.00006 0.00000 -0.00332 0.00020 1.29308 Z4 0.35271 0.00004 0.00000 0.02000 0.02309 0.37580 X5 -0.76568 0.00003 0.00000 -0.00361 -0.00467 -0.77035 Y5 2.53352 0.00004 0.00000 0.02752 0.03120 2.56472 Z5 -1.35063 -0.00002 0.00000 0.00274 0.00472 -1.34591 X6 1.77995 0.00002 0.00000 -0.00224 -0.00353 1.77642 Y6 2.69662 0.00001 0.00000 0.01296 0.01665 2.71327 Z6 -2.10434 0.00000 0.00000 0.00318 0.00437 -2.09997 X7 -0.65313 0.00006 0.00000 0.00091 0.00090 -0.65224 Y7 3.21139 0.00005 0.00000 0.03240 0.03488 3.24627 Z7 1.46936 0.00003 0.00000 -0.00007 0.00216 1.47152 X8 1.61393 0.00002 0.00000 -0.00289 -0.00266 1.61127 Y8 4.60946 0.00003 0.00000 0.04000 0.04211 4.65157 Z8 1.71586 -0.00003 0.00000 -0.00837 -0.00632 1.70954 X9 -0.44254 -0.00003 0.00000 0.01190 0.01213 -0.43041 Y9 0.80402 0.00004 0.00000 0.03615 0.03794 0.84197 Z9 3.02882 0.00003 0.00000 0.00360 0.00475 3.03356 X10 -2.50138 -0.00002 0.00000 0.01448 0.01438 -2.48700 Y10 -0.89953 0.00012 0.00000 0.03122 0.03342 -0.86611 Z10 2.63157 0.00004 0.00000 0.01403 0.01516 2.64674 X11 -8.59488 0.00000 0.00000 -0.02354 -0.02323 -8.61811 Y11 0.05988 -0.00006 0.00000 -0.03716 -0.03462 0.02526 Z11 3.54930 0.00000 0.00000 -0.00164 0.00195 3.55125 X12 -9.90591 0.00001 0.00000 -0.01515 -0.01608 -9.92199 Y12 1.84060 -0.00009 0.00000 -0.05443 -0.04995 1.79065 Z12 -0.70331 -0.00001 0.00000 -0.01240 -0.00763 -0.71094 X13 -8.01910 0.00003 0.00000 -0.00695 -0.00757 -8.02667 Y13 0.24793 -0.00012 0.00000 -0.03147 -0.02782 0.22011 Z13 0.73331 -0.00003 0.00000 0.00227 0.00574 0.73905 X14 2.81495 0.00002 0.00000 0.00959 0.00901 2.82396 Y14 4.74014 0.00001 0.00000 0.01192 0.01490 4.75504 Z14 -0.70638 -0.00001 0.00000 -0.00478 -0.00309 -0.70948 X15 2.21382 0.00003 0.00000 0.03705 0.03634 2.25016 Y15 7.26811 -0.00001 0.00000 0.00948 0.01305 7.28116 Z15 -1.95172 -0.00002 0.00000 -0.02252 -0.01958 -1.97130 X16 5.61354 -0.00001 0.00000 0.00482 0.00430 5.61784 Y16 4.30931 -0.00003 0.00000 -0.01325 -0.01075 4.29856 Z16 -0.37075 0.00001 0.00000 0.00787 0.00841 -0.36234 X17 -4.83544 0.00011 0.00000 0.05299 0.05102 -4.78442 Y17 -4.08730 -0.00006 0.00000 -0.01483 -0.01052 -4.09782 Z17 -1.77374 0.00026 0.00000 0.03937 0.03992 -1.73382 X18 -5.21805 0.00002 0.00000 0.03604 0.03519 -5.18286 Y18 -4.29444 0.00010 0.00000 0.01274 0.01569 -4.27875 Z18 1.58419 -0.00005 0.00000 0.03855 0.03917 1.62335 X19 -1.93670 0.00001 0.00000 0.00335 0.00210 -1.93460 Y19 3.89324 0.00002 0.00000 0.03109 0.03533 3.92857 Z19 -2.38074 0.00002 0.00000 -0.00061 0.00235 -2.37839 X20 -2.26735 -0.00011 0.00000 -0.00164 -0.00133 -2.26868 Y20 4.35116 -0.00003 0.00000 0.02808 0.03050 4.38166 Z20 2.05035 -0.00003 0.00000 0.00204 0.00530 2.05565 X21 1.33299 0.00006 0.00000 0.01265 0.01259 1.34557 Y21 -0.11050 0.00002 0.00000 0.03869 0.04050 -0.07000 Z21 2.49095 0.00003 0.00000 0.00068 0.00084 2.49179 X22 -0.38805 0.00002 0.00000 0.01726 0.01823 -0.36982 Y22 1.21532 0.00005 0.00000 0.04079 0.04173 1.25705 Z22 5.04592 0.00001 0.00000 0.00253 0.00383 5.04976 X23 -8.57025 -0.00005 0.00000 -0.05246 -0.05165 -8.62190 Y23 1.94104 -0.00008 0.00000 -0.03654 -0.03435 1.90669 Z23 4.39663 -0.00003 0.00000 -0.00193 0.00246 4.39909 X24 -7.18100 -0.00007 0.00000 -0.01537 -0.01487 -7.19587 Y24 -1.10096 -0.00002 0.00000 -0.01955 -0.01758 -1.11854 Z24 4.50080 0.00000 0.00000 0.00818 0.01081 4.51160 X25 -10.46020 0.00001 0.00000 -0.01510 -0.01480 -10.47500 Y25 -0.77583 -0.00006 0.00000 -0.06049 -0.05784 -0.83367 Z25 3.83021 -0.00001 0.00000 -0.01372 -0.00986 3.82035 X26 -9.95118 -0.00003 0.00000 -0.04228 -0.04273 -9.99390 Y26 3.75328 -0.00010 0.00000 -0.05374 -0.04957 3.70371 Z26 0.06724 -0.00003 0.00000 -0.01552 -0.00992 0.05732 X27 -11.79052 0.00001 0.00000 -0.00699 -0.00797 -11.79849 Y27 1.01868 -0.00009 0.00000 -0.07594 -0.07130 0.94738 Z27 -0.54174 -0.00002 0.00000 -0.02453 -0.01947 -0.56121 X28 -9.35939 -0.00001 0.00000 -0.00195 -0.00355 -9.36293 Y28 1.91651 -0.00008 0.00000 -0.05161 -0.04637 1.87014 Z28 -2.68912 -0.00001 0.00000 -0.00873 -0.00411 -2.69323 X29 3.09547 0.00002 0.00000 0.04651 0.04517 3.14064 Y29 7.36325 -0.00001 0.00000 -0.00877 -0.00452 7.35873 Z29 -3.81492 -0.00001 0.00000 -0.01904 -0.01637 -3.83129 X30 2.94827 0.00003 0.00000 0.04392 0.04378 2.99206 Y30 8.80430 0.00000 0.00000 0.01057 0.01358 8.81787 Z30 -0.78771 -0.00002 0.00000 -0.02823 -0.02490 -0.81261 X31 0.17938 0.00004 0.00000 0.03995 0.03919 0.21857 Y31 7.53615 0.00002 0.00000 0.02382 0.02773 7.56389 Z31 -2.16182 -0.00002 0.00000 -0.03321 -0.02947 -2.19129 X32 6.55193 0.00000 0.00000 0.01171 0.01056 6.56248 Y32 4.23038 -0.00002 0.00000 -0.02368 -0.02052 4.20986 Z32 -2.20547 0.00000 0.00000 0.01176 0.01195 -2.19352 X33 5.91119 -0.00001 0.00000 -0.01454 -0.01493 5.89626 Y33 2.53447 -0.00001 0.00000 -0.01552 -0.01347 2.52100 Z33 0.62311 -0.00001 0.00000 0.01039 0.01009 0.63319 X34 6.43346 0.00001 0.00000 0.01452 0.01456 6.44801 Y34 5.85048 -0.00005 0.00000 -0.01961 -0.01766 5.83282 Z34 0.72812 -0.00001 0.00000 0.00955 0.01046 0.73858 X35 -0.39884 -0.00044 0.00000 -0.01368 -0.01572 -0.41456 Y35 -2.13105 -0.00003 0.00000 0.03603 0.04019 -2.09086 Z35 -2.60168 -0.00038 0.00000 -0.01306 -0.01315 -2.61483 X36 1.10866 0.00232 0.00000 -0.02068 -0.02223 1.08643 Y36 -4.71780 0.00181 0.00000 0.03943 0.04244 -4.67535 Z36 -0.27340 -0.00012 0.00000 -0.01871 -0.02039 -0.29378 X37 3.37576 -0.00213 0.00000 -0.01177 -0.01361 3.36215 Y37 -4.06118 -0.00170 0.00000 0.00865 0.01184 -4.04934 Z37 -1.34462 0.00043 0.00000 -0.01263 -0.01482 -1.35944 X38 -1.97862 -0.00029 0.00000 -0.01001 -0.01155 -1.99017 Y38 -0.05508 0.00014 0.00000 0.02954 0.03357 -0.02150 Z38 -1.87772 0.00005 0.00000 0.00682 0.00813 -1.86958 X39 -2.90716 0.00025 0.00000 -0.02899 -0.03134 -2.93850 Y39 -0.34302 0.00016 0.00000 0.03966 0.04477 -0.29825 Z39 -4.18589 0.00015 0.00000 0.01242 0.01394 -4.17195 X40 0.63783 -0.00021 0.00000 -0.02191 -0.02275 0.61508 Y40 -4.21409 -0.00012 0.00000 0.04429 0.04654 -4.16755 Z40 1.65409 -0.00006 0.00000 -0.02052 -0.02183 1.63225 X41 3.68358 -0.00001 0.00000 -0.01199 -0.01456 3.66902 Y41 -4.64565 0.00004 0.00000 0.00296 0.00693 -4.63872 Z41 -3.28721 0.00012 0.00000 -0.01083 -0.01338 -3.30059 X42 5.49579 -0.00015 0.00000 -0.00458 -0.00587 5.48992 Y42 -2.78795 -0.00007 0.00000 -0.00891 -0.00647 -2.79442 Z42 -0.15503 0.00015 0.00000 -0.00717 -0.00956 -0.16459 X43 7.52545 0.00004 0.00000 0.00522 0.00351 7.52896 Y43 -2.02592 -0.00011 0.00000 -0.02224 -0.01941 -2.04533 Z43 -1.67766 -0.00005 0.00000 -0.00113 -0.00390 -1.68156 X44 5.68646 -0.00002 0.00000 -0.01068 -0.01104 5.67542 Y44 -2.47860 -0.00002 0.00000 -0.01004 -0.00872 -2.48733 Z44 2.47239 0.00002 0.00000 -0.00639 -0.00871 2.46368 X45 9.67357 0.00003 0.00000 0.00664 0.00541 9.67898 Y45 -0.96677 -0.00003 0.00000 -0.03156 -0.02943 -0.99620 Z45 -0.61600 0.00002 0.00000 0.00511 0.00206 -0.61394 X46 7.40273 0.00006 0.00000 0.01157 0.00914 7.41187 Y46 -2.27526 -0.00008 0.00000 -0.02480 -0.02110 -2.29636 Z46 -3.70817 0.00002 0.00000 -0.00120 -0.00403 -3.71220 X47 7.83056 -0.00001 0.00000 -0.00836 -0.00823 7.82233 Y47 -1.41083 -0.00004 0.00000 -0.02115 -0.02053 -1.43136 Z47 3.52837 0.00003 0.00000 -0.00016 -0.00277 3.52560 X48 4.18612 0.00003 0.00000 -0.01782 -0.01783 4.16829 Y48 -3.13451 -0.00002 0.00000 -0.00234 -0.00136 -3.13587 Z48 3.70181 -0.00003 0.00000 -0.01097 -0.01305 3.68875 X49 9.82898 0.00000 0.00000 -0.00049 -0.00079 9.82818 Y49 -0.65570 -0.00004 0.00000 -0.03042 -0.02940 -0.68509 Z49 1.98897 -0.00004 0.00000 0.00540 0.00243 1.99140 X50 11.22520 0.00003 0.00000 0.01381 0.01225 11.23745 Y50 -0.38321 -0.00004 0.00000 -0.04064 -0.03819 -0.42139 Z50 -1.81707 0.00001 0.00000 0.00995 0.00660 -1.81046 X51 7.96075 0.00000 0.00000 -0.01300 -0.01215 7.94860 Y51 -1.19018 -0.00001 0.00000 -0.02164 -0.02189 -1.21207 Z51 5.55955 -0.00002 0.00000 0.00015 -0.00241 5.55714 X52 11.50858 0.00000 0.00000 0.00060 0.00067 11.50926 Y52 0.16506 -0.00001 0.00000 -0.03754 -0.03707 0.12799 Z52 2.82507 0.00000 0.00000 0.01010 0.00689 2.83196 X53 -0.05256 0.00002 0.00000 -0.02826 -0.03027 -0.08284 Y53 -6.15706 0.00092 0.00000 0.04841 0.05192 -6.10514 Z53 -1.13910 -0.00052 0.00000 -0.01945 -0.02133 -1.16043 Item Value Threshold Converged? Maximum Force 0.002317 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.071300 0.001800 NO RMS Displacement 0.023663 0.001200 NO Predicted change in Energy=-1.763953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838921 -1.779589 -0.234456 2 8 0 -4.164525 -1.306544 -0.374683 3 6 0 -2.006614 -0.533931 0.091441 4 8 0 -2.962231 0.497232 0.210542 5 6 0 -0.420525 1.264114 -0.625934 6 8 0 0.927561 1.385731 -1.012649 7 6 0 -0.362026 1.479397 0.892965 8 8 0 0.832716 2.211731 1.092654 9 6 0 -0.241280 0.133678 1.593146 10 8 0 -1.325783 -0.750131 1.299844 11 6 0 -4.572834 -0.338535 1.814890 12 6 0 -5.262364 0.806532 -0.341325 13 6 0 -4.257620 -0.091129 0.344306 14 6 0 1.476494 2.392105 -0.174804 15 6 0 1.168970 3.785983 -0.711030 16 6 0 2.955530 2.139272 -0.012139 17 1 0 -2.530936 -2.232899 -1.175067 18 1 0 -2.744555 -2.500441 0.583482 19 1 0 -1.038385 2.032981 -1.101395 20 1 0 -1.220227 2.044491 1.256803 21 1 0 0.700859 -0.315599 1.263208 22 1 0 -0.211935 0.249429 2.676356 23 1 0 -4.579404 0.609103 2.357544 24 1 0 -3.818827 -0.987324 2.263889 25 1 0 -5.553974 -0.808226 1.910666 26 1 0 -5.304975 1.774764 0.160957 27 1 0 -6.253805 0.351153 -0.307642 28 1 0 -4.964831 0.950721 -1.380714 29 1 0 1.641771 3.923547 -1.685736 30 1 0 1.557394 4.537599 -0.021417 31 1 0 0.093547 3.942258 -0.814745 32 1 0 3.457301 2.187892 -0.980100 33 1 0 3.105497 1.152703 0.421735 34 1 0 3.390728 2.892714 0.647019 35 8 0 -0.221724 -1.122493 -1.531678 36 6 0 0.575571 -2.599453 -0.439489 37 6 0 1.779562 -2.210957 -0.966239 38 6 0 -1.060341 -0.073629 -1.035225 39 8 0 -1.559463 -0.103592 -2.263094 40 1 0 0.323327 -2.431274 0.600372 41 1 0 1.944947 -2.421643 -2.018414 42 6 0 2.901881 -1.606962 -0.270418 43 6 0 3.980802 -1.131040 -1.028858 44 6 0 2.996970 -1.579119 1.129801 45 6 0 5.115433 -0.628900 -0.410533 46 1 0 3.921244 -1.159754 -2.111360 47 6 0 4.129943 -1.073089 1.745469 48 1 0 2.199593 -1.986160 1.740232 49 6 0 5.191325 -0.597837 0.977771 50 1 0 5.940095 -0.262055 -1.009635 51 1 0 4.194420 -1.061122 2.826835 52 1 0 6.078486 -0.209315 1.463918 53 1 0 -0.039493 -3.310488 -0.970301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3700143 0.1374037 0.1215657 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.9112431334 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.8594421550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001851 0.000038 0.000584 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 3303 334. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3182 1024. Error on total polarization charges = 0.01314 SCF Done: E(RwB97XD) = -1304.11002509 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049093 -0.000075485 -0.000037863 2 8 0.000264271 0.000073357 0.000212597 3 6 -0.000142798 -0.000016351 -0.000025292 4 8 -0.000043663 -0.000206116 0.000072284 5 6 0.000049553 0.000034552 -0.000030092 6 8 -0.000020327 0.000090263 0.000015336 7 6 0.000076135 0.000046362 0.000028445 8 8 0.000056227 0.000042808 -0.000128073 9 6 -0.000009178 0.000040693 0.000006057 10 8 -0.000008678 0.000085268 -0.000052963 11 6 -0.000014021 -0.000044149 0.000048501 12 6 0.000020247 -0.000053175 0.000019525 13 6 0.000093582 -0.000126172 -0.000067200 14 6 0.000017660 0.000025088 0.000016304 15 6 0.000023712 -0.000064527 -0.000017832 16 6 -0.000063107 -0.000020987 0.000048388 17 1 -0.000003670 0.000095678 0.000273109 18 1 -0.000032468 0.000129350 -0.000108915 19 1 0.000016353 0.000009641 0.000014571 20 1 -0.000109677 -0.000034800 -0.000028095 21 1 0.000033786 -0.000007205 0.000017180 22 1 0.000011139 0.000039095 -0.000006327 23 1 -0.000040501 -0.000188219 -0.000086503 24 1 -0.000173511 0.000030990 -0.000005016 25 1 0.000122203 -0.000006177 -0.000019288 26 1 -0.000023493 -0.000187359 -0.000069297 27 1 0.000111903 -0.000040027 -0.000010336 28 1 -0.000021456 -0.000038464 0.000025377 29 1 -0.000005334 -0.000019157 0.000048998 30 1 0.000034731 -0.000015553 -0.000022115 31 1 0.000085963 0.000003309 -0.000027031 32 1 -0.000015254 -0.000021146 0.000014606 33 1 -0.000013940 0.000055971 -0.000030779 34 1 -0.000009649 -0.000053163 -0.000010318 35 8 -0.000209479 -0.000131785 -0.000197013 36 6 0.001460535 0.001310356 0.000149299 37 6 -0.000922508 -0.000893886 0.000265749 38 6 -0.000248059 0.000062122 -0.000056955 39 8 0.000220001 0.000066784 0.000258989 40 1 -0.000129045 -0.000009965 0.000012605 41 1 -0.000018353 0.000009183 0.000067327 42 6 -0.000121082 -0.000063725 0.000024805 43 6 -0.000043232 -0.000079375 -0.000021848 44 6 -0.000036311 -0.000017345 -0.000001285 45 6 0.000025766 -0.000020195 0.000014696 46 1 0.000023331 -0.000043185 0.000020368 47 6 0.000017441 -0.000014554 0.000000202 48 1 0.000034496 -0.000006093 -0.000041579 49 6 -0.000030315 -0.000037447 -0.000015171 50 1 0.000006245 -0.000037601 0.000019978 51 1 0.000002191 -0.000011800 -0.000012674 52 1 0.000009124 -0.000016369 0.000008563 53 1 -0.000356576 0.000350686 -0.000574001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460535 RMS 0.000211801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.14841 0.00014 0.00023 0.00053 0.00064 Eigenvalues --- 0.00100 0.00108 0.00132 0.00143 0.00179 Eigenvalues --- 0.00187 0.00220 0.00265 0.00287 0.00324 Eigenvalues --- 0.00407 0.00423 0.00542 0.00661 0.00708 Eigenvalues --- 0.00887 0.00965 0.01113 0.01384 0.01502 Eigenvalues --- 0.01583 0.01716 0.01942 0.02181 0.02420 Eigenvalues --- 0.02570 0.02579 0.02875 0.03037 0.03222 Eigenvalues --- 0.03274 0.03597 0.03697 0.04078 0.04442 Eigenvalues --- 0.04707 0.04773 0.05025 0.05310 0.05396 Eigenvalues --- 0.05479 0.05622 0.05805 0.05844 0.05935 Eigenvalues --- 0.06177 0.06453 0.06570 0.06774 0.07026 Eigenvalues --- 0.07296 0.07382 0.07826 0.08234 0.08444 Eigenvalues --- 0.08756 0.09244 0.09739 0.09932 0.10109 Eigenvalues --- 0.10289 0.10527 0.10559 0.10712 0.11283 Eigenvalues --- 0.11557 0.11677 0.12168 0.12443 0.12652 Eigenvalues --- 0.13188 0.13548 0.13681 0.14948 0.15638 Eigenvalues --- 0.16425 0.16880 0.17094 0.17901 0.18361 Eigenvalues --- 0.18451 0.19389 0.20590 0.20694 0.20894 Eigenvalues --- 0.21837 0.22072 0.22460 0.23274 0.24647 Eigenvalues --- 0.25262 0.26426 0.28034 0.30491 0.30876 Eigenvalues --- 0.32848 0.36601 0.37161 0.38468 0.41733 Eigenvalues --- 0.43047 0.45449 0.45571 0.45958 0.49850 Eigenvalues --- 0.51690 0.54342 0.55142 0.56203 0.58615 Eigenvalues --- 0.60890 0.61680 0.63083 0.64485 0.66946 Eigenvalues --- 0.68375 0.70802 0.71028 0.74382 0.74541 Eigenvalues --- 0.76273 0.78420 0.78844 0.79673 0.80197 Eigenvalues --- 0.80681 0.83119 0.83942 0.84161 0.84934 Eigenvalues --- 0.85682 0.86098 0.86299 0.88172 0.89263 Eigenvalues --- 0.89925 0.90153 0.91293 0.93921 0.94243 Eigenvalues --- 1.00636 1.02699 1.03406 1.10688 1.14104 Eigenvalues --- 1.26350 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48304 0.48174 -0.42663 0.27418 -0.27228 Y39 X39 Z38 Z36 Y37 1 0.22261 -0.19904 -0.18399 -0.15455 0.14445 RFO step: Lambda0=1.097502375D-06 Lambda=-2.30664248D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 TrRot= -0.000917 0.002973 0.000565 -0.756955 0.000443 0.756870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.35956 0.00005 0.00000 0.03262 0.03143 -5.32813 Y1 -3.07142 -0.00008 0.00000 -0.00286 0.00057 -3.07085 Z1 -0.04628 -0.00004 0.00000 0.02125 0.02260 -0.02369 X2 -7.86191 0.00026 0.00000 0.02602 0.02479 -7.83712 Y2 -2.19776 0.00007 0.00000 -0.02952 -0.02577 -2.22353 Z2 -0.39190 0.00021 0.00000 0.01012 0.01253 -0.37937 X3 -3.77696 -0.00014 0.00000 0.00762 0.00676 -3.77020 Y3 -0.67499 -0.00002 0.00000 0.01516 0.01834 -0.65665 Z3 0.33669 -0.00003 0.00000 0.01341 0.01499 0.35168 X4 -5.57530 -0.00004 0.00000 -0.01269 -0.01337 -5.58867 Y4 1.29308 -0.00021 0.00000 -0.00418 -0.00086 1.29222 Z4 0.37580 0.00007 0.00000 0.02081 0.02357 0.39937 X5 -0.77035 0.00005 0.00000 -0.00446 -0.00559 -0.77594 Y5 2.56472 0.00003 0.00000 0.02791 0.03136 2.59608 Z5 -1.34591 -0.00003 0.00000 -0.00176 -0.00015 -1.34606 X6 1.77642 -0.00002 0.00000 -0.00264 -0.00400 1.77242 Y6 2.71327 0.00009 0.00000 0.01449 0.01795 2.73122 Z6 -2.09997 0.00002 0.00000 0.00090 0.00172 -2.09824 X7 -0.65224 0.00008 0.00000 -0.00221 -0.00237 -0.65461 Y7 3.24627 0.00005 0.00000 0.03275 0.03533 3.28160 Z7 1.47152 0.00003 0.00000 -0.00479 -0.00302 1.46850 X8 1.61127 0.00006 0.00000 -0.01007 -0.01005 1.60122 Y8 4.65157 0.00004 0.00000 0.04644 0.04877 4.70034 Z8 1.70954 -0.00013 0.00000 -0.01292 -0.01144 1.69809 X9 -0.43041 -0.00001 0.00000 0.01386 0.01399 -0.41642 Y9 0.84197 0.00004 0.00000 0.03607 0.03815 0.88012 Z9 3.03356 0.00001 0.00000 -0.00209 -0.00113 3.03244 X10 -2.48700 -0.00001 0.00000 0.01849 0.01836 -2.46864 Y10 -0.86611 0.00009 0.00000 0.02818 0.03055 -0.83556 Z10 2.64674 -0.00005 0.00000 0.00868 0.00978 2.65652 X11 -8.61811 -0.00001 0.00000 -0.01734 -0.01711 -8.63523 Y11 0.02526 -0.00004 0.00000 -0.03673 -0.03411 -0.00885 Z11 3.55125 0.00005 0.00000 0.00428 0.00763 3.55888 X12 -9.92199 0.00002 0.00000 -0.01352 -0.01452 -9.93651 Y12 1.79065 -0.00005 0.00000 -0.05327 -0.04924 1.74141 Z12 -0.71094 0.00002 0.00000 -0.00415 0.00014 -0.71080 X13 -8.02667 0.00009 0.00000 -0.00405 -0.00471 -8.03138 Y13 0.22011 -0.00013 0.00000 -0.03085 -0.02743 0.19268 Z13 0.73905 -0.00007 0.00000 0.00771 0.01092 0.74997 X14 2.82396 0.00002 0.00000 0.00781 0.00707 2.83102 Y14 4.75504 0.00003 0.00000 0.01386 0.01681 4.77185 Z14 -0.70948 0.00002 0.00000 -0.00668 -0.00558 -0.71506 X15 2.25016 0.00002 0.00000 0.04068 0.03973 2.28990 Y15 7.28116 -0.00006 0.00000 0.00991 0.01330 7.29446 Z15 -1.97130 -0.00002 0.00000 -0.02903 -0.02699 -1.99829 X16 5.61784 -0.00006 0.00000 0.00160 0.00093 5.61877 Y16 4.29856 -0.00002 0.00000 -0.01339 -0.01078 4.28778 Z16 -0.36234 0.00005 0.00000 0.01320 0.01326 -0.34908 X17 -4.78442 0.00000 0.00000 0.04690 0.04508 -4.73934 Y17 -4.09782 0.00010 0.00000 -0.00664 -0.00275 -4.10057 Z17 -1.73382 0.00027 0.00000 0.02904 0.02988 -1.70394 X18 -5.18286 -0.00003 0.00000 0.04066 0.03991 -5.14295 Y18 -4.27875 0.00013 0.00000 0.00813 0.01104 -4.26771 Z18 1.62335 -0.00011 0.00000 0.02819 0.02911 1.65246 X19 -1.93460 0.00002 0.00000 0.00270 0.00135 -1.93325 Y19 3.92857 0.00001 0.00000 0.03086 0.03472 3.96329 Z19 -2.37839 0.00001 0.00000 -0.00620 -0.00381 -2.38220 X20 -2.26868 -0.00011 0.00000 -0.00825 -0.00814 -2.27682 Y20 4.38166 -0.00003 0.00000 0.02358 0.02612 4.40778 Z20 2.05565 -0.00003 0.00000 -0.00289 -0.00025 2.05540 X21 1.34557 0.00003 0.00000 0.01539 0.01527 1.36084 Y21 -0.07000 -0.00001 0.00000 0.04077 0.04287 -0.02713 Z21 2.49179 0.00002 0.00000 -0.00629 -0.00617 2.48562 X22 -0.36982 0.00001 0.00000 0.01965 0.02047 -0.34935 Y22 1.25705 0.00004 0.00000 0.04027 0.04174 1.29879 Z22 5.04976 -0.00001 0.00000 -0.00311 -0.00204 5.04772 X23 -8.62190 -0.00004 0.00000 -0.04212 -0.04146 -8.66336 Y23 1.90669 -0.00019 0.00000 -0.03711 -0.03474 1.87195 Z23 4.39909 -0.00009 0.00000 0.00477 0.00870 4.40779 X24 -7.19587 -0.00017 0.00000 -0.01150 -0.01105 -7.20693 Y24 -1.11854 0.00003 0.00000 -0.02261 -0.02041 -1.13895 Z24 4.51160 -0.00001 0.00000 0.01242 0.01496 4.52656 X25 -10.47500 0.00012 0.00000 -0.00975 -0.00951 -10.48451 Y25 -0.83367 -0.00001 0.00000 -0.05661 -0.05391 -0.88759 Z25 3.82035 -0.00002 0.00000 -0.00645 -0.00277 3.81758 X26 -9.99390 -0.00002 0.00000 -0.04147 -0.04206 -10.03597 Y26 3.70371 -0.00019 0.00000 -0.05368 -0.04988 3.65383 Z26 0.05732 -0.00007 0.00000 -0.00570 -0.00079 0.05653 X27 -11.79849 0.00011 0.00000 -0.00430 -0.00533 -11.80382 Y27 0.94738 -0.00004 0.00000 -0.07618 -0.07204 0.87535 Z27 -0.56121 -0.00001 0.00000 -0.01564 -0.01101 -0.57222 X28 -9.36293 -0.00002 0.00000 -0.00191 -0.00354 -9.36647 Y28 1.87014 -0.00004 0.00000 -0.04815 -0.04357 1.82657 Z28 -2.69323 0.00003 0.00000 -0.00069 0.00345 -2.68978 X29 3.14064 -0.00001 0.00000 0.05570 0.05416 3.19480 Y29 7.35873 -0.00002 0.00000 -0.01138 -0.00751 7.35123 Z29 -3.83129 0.00005 0.00000 -0.02288 -0.02111 -3.85240 X30 2.99206 0.00003 0.00000 0.04518 0.04474 3.03679 Y30 8.81787 -0.00002 0.00000 0.01200 0.01497 8.83285 Z30 -0.81261 -0.00002 0.00000 -0.03464 -0.03237 -0.84498 X31 0.21857 0.00009 0.00000 0.04452 0.04352 0.26209 Y31 7.56389 0.00000 0.00000 0.02500 0.02863 7.59251 Z31 -2.19129 -0.00003 0.00000 -0.04631 -0.04352 -2.23481 X32 6.56248 -0.00002 0.00000 0.01270 0.01144 6.57392 Y32 4.20986 -0.00002 0.00000 -0.02817 -0.02509 4.18477 Z32 -2.19352 0.00001 0.00000 0.01951 0.01922 -2.17430 X33 5.89626 -0.00001 0.00000 -0.02166 -0.02215 5.87411 Y33 2.52100 0.00006 0.00000 -0.01398 -0.01170 2.50930 Z33 0.63319 -0.00003 0.00000 0.01954 0.01897 0.65217 X34 6.44801 -0.00001 0.00000 0.01009 0.00990 6.45792 Y34 5.83282 -0.00005 0.00000 -0.01865 -0.01645 5.81637 Z34 0.73858 -0.00001 0.00000 0.01406 0.01431 0.75289 X35 -0.41456 -0.00021 0.00000 -0.01187 -0.01381 -0.42837 Y35 -2.09086 -0.00013 0.00000 0.03546 0.03927 -2.05159 Z35 -2.61483 -0.00020 0.00000 -0.01491 -0.01483 -2.62966 X36 1.08643 0.00146 0.00000 -0.02083 -0.02224 1.06418 Y36 -4.67535 0.00131 0.00000 0.03642 0.03940 -4.63596 Z36 -0.29378 0.00015 0.00000 -0.02049 -0.02168 -0.31547 X37 3.36215 -0.00092 0.00000 -0.01082 -0.01252 3.34963 Y37 -4.04934 -0.00089 0.00000 0.00692 0.01003 -4.03931 Z37 -1.35944 0.00027 0.00000 -0.01270 -0.01444 -1.37388 X38 -1.99017 -0.00025 0.00000 -0.00931 -0.01083 -2.00099 Y38 -0.02150 0.00006 0.00000 0.02898 0.03269 0.01119 Z38 -1.86958 -0.00006 0.00000 0.00318 0.00440 -1.86519 X39 -2.93850 0.00022 0.00000 -0.02617 -0.02845 -2.96694 Y39 -0.29825 0.00007 0.00000 0.03590 0.04039 -0.25786 Z39 -4.17195 0.00026 0.00000 0.00885 0.01030 -4.16165 X40 0.61508 -0.00013 0.00000 -0.02278 -0.02353 0.59155 Y40 -4.16755 -0.00001 0.00000 0.04060 0.04303 -4.12451 Z40 1.63225 0.00001 0.00000 -0.02205 -0.02293 1.60932 X41 3.66902 -0.00002 0.00000 -0.01044 -0.01282 3.65620 Y41 -4.63872 0.00001 0.00000 0.00331 0.00698 -4.63174 Z41 -3.30059 0.00007 0.00000 -0.01144 -0.01347 -3.31406 X42 5.48992 -0.00012 0.00000 -0.00548 -0.00669 5.48323 Y42 -2.79442 -0.00006 0.00000 -0.01013 -0.00757 -2.80198 Z42 -0.16459 0.00002 0.00000 -0.00540 -0.00746 -0.17205 X43 7.52896 -0.00004 0.00000 0.00281 0.00118 7.53013 Y43 -2.04533 -0.00008 0.00000 -0.01797 -0.01512 -2.06045 Z43 -1.68156 -0.00002 0.00000 0.00184 -0.00065 -1.68221 X44 5.67542 -0.00004 0.00000 -0.01224 -0.01258 5.66284 Y44 -2.48733 -0.00002 0.00000 -0.01474 -0.01299 -2.50032 Z44 2.46368 0.00000 0.00000 -0.00427 -0.00629 2.45739 X45 9.67898 0.00003 0.00000 0.00328 0.00208 9.68106 Y45 -0.99620 -0.00002 0.00000 -0.02703 -0.02468 -1.02089 Z45 -0.61394 0.00001 0.00000 0.00982 0.00695 -0.60699 X46 7.41187 0.00002 0.00000 0.00868 0.00638 7.41824 Y46 -2.29636 -0.00004 0.00000 -0.01646 -0.01298 -2.30934 Z46 -3.71220 0.00002 0.00000 0.00134 -0.00119 -3.71339 X47 7.82233 0.00002 0.00000 -0.01109 -0.01100 7.81133 Y47 -1.43136 -0.00001 0.00000 -0.02519 -0.02395 -1.45531 Z47 3.52560 0.00000 0.00000 0.00374 0.00135 3.52695 X48 4.16829 0.00003 0.00000 -0.01888 -0.01887 4.14941 Y48 -3.13587 -0.00001 0.00000 -0.01042 -0.00892 -3.14479 Z48 3.68875 -0.00004 0.00000 -0.01020 -0.01193 3.67683 X49 9.82818 -0.00003 0.00000 -0.00386 -0.00419 9.82399 Y49 -0.68509 -0.00004 0.00000 -0.03039 -0.02885 -0.71395 Z49 1.99140 -0.00002 0.00000 0.01062 0.00780 1.99920 X50 11.23745 0.00001 0.00000 0.00979 0.00826 11.24570 Y50 -0.42139 -0.00004 0.00000 -0.03256 -0.02999 -0.45138 Z50 -1.81046 0.00002 0.00000 0.01560 0.01240 -1.79806 X51 7.94860 0.00000 0.00000 -0.01603 -0.01526 7.93334 Y51 -1.21207 -0.00001 0.00000 -0.02878 -0.02817 -1.24024 Z51 5.55714 -0.00001 0.00000 0.00441 0.00204 5.55917 X52 11.50926 0.00001 0.00000 -0.00320 -0.00320 11.50606 Y52 0.12799 -0.00002 0.00000 -0.03798 -0.03684 0.09115 Z52 2.83196 0.00001 0.00000 0.01674 0.01363 2.84558 X53 -0.08284 -0.00036 0.00000 -0.03402 -0.03583 -0.11867 Y53 -6.10514 0.00035 0.00000 0.04997 0.05332 -6.05183 Z53 -1.16043 -0.00057 0.00000 -0.02635 -0.02759 -1.18802 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.072036 0.001800 NO RMS Displacement 0.023681 0.001200 NO Predicted change in Energy=-1.073729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823322 -1.779147 -0.231995 2 8 0 -4.151768 -1.317475 -0.378112 3 6 0 -2.002961 -0.525891 0.096021 4 8 0 -2.968169 0.495278 0.221740 5 6 0 -0.420925 1.280708 -0.620847 6 8 0 0.928426 1.395124 -1.005869 7 6 0 -0.361578 1.492530 0.897590 8 8 0 0.829752 2.230319 1.097110 9 6 0 -0.234151 0.145496 1.594023 10 8 0 -1.317099 -0.740604 1.302018 11 6 0 -4.582739 -0.361343 1.811664 12 6 0 -5.268072 0.784911 -0.345511 13 6 0 -4.259656 -0.105465 0.344340 14 6 0 1.483728 2.397580 -0.167791 15 6 0 1.195433 3.793107 -0.710463 16 6 0 2.959138 2.126989 0.003430 17 1 0 -2.507942 -2.231410 -1.170384 18 1 0 -2.725865 -2.497956 0.587327 19 1 0 -1.033932 2.053983 -1.095622 20 1 0 -1.222460 2.052205 1.263876 21 1 0 0.708410 -0.300829 1.260684 22 1 0 -0.202030 0.259136 2.677394 23 1 0 -4.601548 0.583858 2.358324 24 1 0 -3.826588 -1.005788 2.263382 25 1 0 -5.560395 -0.840176 1.898482 26 1 0 -5.324557 1.750996 0.159766 27 1 0 -6.255124 0.319100 -0.321289 28 1 0 -4.963840 0.935459 -1.382090 29 1 0 1.676737 3.922523 -1.682301 30 1 0 1.586837 4.542903 -0.020524 31 1 0 0.122257 3.959895 -0.822246 32 1 0 3.467226 2.170819 -0.961588 33 1 0 3.095495 1.137833 0.436668 34 1 0 3.399443 2.874474 0.665958 35 8 0 -0.228429 -1.097806 -1.542628 36 6 0 0.562017 -2.579263 -0.458981 37 6 0 1.771984 -2.205967 -0.981158 38 6 0 -1.064690 -0.054354 -1.033100 39 8 0 -1.572311 -0.075493 -2.257938 40 1 0 0.308530 -2.412690 0.580852 41 1 0 1.937740 -2.414581 -2.033638 42 6 0 2.897570 -1.615418 -0.279547 43 6 0 3.981716 -1.142193 -1.032253 44 6 0 2.988579 -1.595803 1.121148 45 6 0 5.116936 -0.649034 -0.407764 46 1 0 3.925649 -1.165660 -2.115060 47 6 0 4.122507 -1.099480 1.742942 48 1 0 2.186990 -2.001801 1.726738 49 6 0 5.188555 -0.625457 0.980918 50 1 0 5.945694 -0.283944 -1.002317 51 1 0 4.183975 -1.093863 2.824522 52 1 0 6.076323 -0.244231 1.471778 53 1 0 -0.060646 -3.280023 -0.995261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3690482 0.1373980 0.1214919 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.3957845674 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.3439570236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.73D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002133 0.000048 0.000573 Ang= -0.25 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32650203. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 533. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3291 329. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 533. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 3272 316. Error on total polarization charges = 0.01314 SCF Done: E(RwB97XD) = -1304.11013184 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041919 0.000124185 -0.000001701 2 8 0.000237168 0.000133058 0.000191728 3 6 -0.000149930 -0.000014618 -0.000037975 4 8 -0.000132260 -0.000290576 0.000062955 5 6 0.000041371 0.000020084 -0.000027716 6 8 -0.000018854 0.000097245 0.000054092 7 6 0.000053039 0.000005713 0.000034050 8 8 0.000081172 0.000044336 -0.000260290 9 6 -0.000007763 0.000042011 -0.000006660 10 8 -0.000037938 0.000087726 -0.000085228 11 6 -0.000042900 -0.000021231 0.000072998 12 6 -0.000020096 -0.000008652 0.000052192 13 6 0.000088207 -0.000098133 -0.000077789 14 6 0.000031662 0.000061531 0.000039960 15 6 0.000011569 -0.000150382 -0.000025229 16 6 -0.000125736 -0.000035795 0.000053990 17 1 -0.000022192 0.000069624 0.000123624 18 1 -0.000024132 0.000086971 -0.000044016 19 1 0.000023438 -0.000005627 0.000015120 20 1 0.000038478 0.000025679 0.000005062 21 1 0.000003623 0.000013876 -0.000007976 22 1 0.000002631 0.000024768 -0.000017318 23 1 -0.000025614 -0.000212243 -0.000101347 24 1 -0.000132295 0.000044428 -0.000016571 25 1 0.000171232 0.000034374 -0.000020593 26 1 -0.000007201 -0.000256689 -0.000097707 27 1 0.000206653 0.000023773 -0.000002813 28 1 -0.000031741 -0.000005905 0.000045859 29 1 -0.000062156 -0.000033061 0.000147810 30 1 0.000032544 -0.000022860 -0.000012462 31 1 0.000148991 -0.000027885 -0.000018531 32 1 -0.000060372 -0.000022358 0.000061303 33 1 -0.000040228 0.000139213 -0.000070005 34 1 -0.000017028 -0.000042712 -0.000000623 35 8 -0.000074599 -0.000042528 -0.000085567 36 6 0.000568839 0.000512679 -0.000029738 37 6 -0.000407787 -0.000359673 0.000156756 38 6 -0.000172745 -0.000001654 -0.000087431 39 8 0.000129049 0.000040591 0.000223664 40 1 -0.000051111 0.000022617 -0.000003324 41 1 -0.000008456 -0.000004912 0.000019540 42 6 -0.000063420 -0.000038848 -0.000012562 43 6 -0.000033940 -0.000047317 -0.000001445 44 6 -0.000013246 -0.000004403 -0.000001277 45 6 -0.000001979 -0.000021702 -0.000004928 46 1 0.000008247 -0.000018343 0.000010795 47 6 0.000003493 -0.000012076 -0.000024663 48 1 0.000037214 0.000007035 -0.000026342 49 6 -0.000029781 -0.000023838 0.000005735 50 1 -0.000018079 -0.000030306 0.000023651 51 1 -0.000002424 -0.000011254 -0.000005748 52 1 -0.000009901 -0.000021084 0.000004676 53 1 -0.000030797 0.000225150 -0.000189986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568839 RMS 0.000110573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.14842 0.00014 0.00024 0.00054 0.00063 Eigenvalues --- 0.00100 0.00108 0.00132 0.00143 0.00179 Eigenvalues --- 0.00188 0.00220 0.00265 0.00287 0.00324 Eigenvalues --- 0.00407 0.00422 0.00541 0.00661 0.00708 Eigenvalues --- 0.00887 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01716 0.01942 0.02182 0.02420 Eigenvalues --- 0.02570 0.02579 0.02876 0.03038 0.03222 Eigenvalues --- 0.03275 0.03597 0.03697 0.04078 0.04443 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05479 0.05622 0.05804 0.05845 0.05935 Eigenvalues --- 0.06177 0.06453 0.06570 0.06774 0.07025 Eigenvalues --- 0.07297 0.07379 0.07826 0.08234 0.08444 Eigenvalues --- 0.08756 0.09243 0.09740 0.09931 0.10109 Eigenvalues --- 0.10289 0.10527 0.10559 0.10711 0.11283 Eigenvalues --- 0.11556 0.11676 0.12167 0.12443 0.12653 Eigenvalues --- 0.13187 0.13548 0.13681 0.14947 0.15637 Eigenvalues --- 0.16424 0.16880 0.17093 0.17901 0.18359 Eigenvalues --- 0.18451 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21836 0.22072 0.22462 0.23274 0.24648 Eigenvalues --- 0.25260 0.26426 0.28034 0.30491 0.30876 Eigenvalues --- 0.32845 0.36600 0.37161 0.38469 0.41727 Eigenvalues --- 0.43047 0.45448 0.45571 0.45957 0.49849 Eigenvalues --- 0.51690 0.54342 0.55142 0.56205 0.58614 Eigenvalues --- 0.60890 0.61680 0.63087 0.64484 0.66946 Eigenvalues --- 0.68375 0.70801 0.71028 0.74382 0.74541 Eigenvalues --- 0.76272 0.78424 0.78846 0.79673 0.80196 Eigenvalues --- 0.80683 0.83122 0.83935 0.84159 0.84941 Eigenvalues --- 0.85684 0.86101 0.86296 0.88172 0.89260 Eigenvalues --- 0.89925 0.90155 0.91295 0.93925 0.94244 Eigenvalues --- 1.00638 1.02698 1.03407 1.10687 1.14104 Eigenvalues --- 1.26350 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48303 0.48179 -0.42662 0.27424 -0.27228 Y39 X39 Z38 Z36 Y37 1 0.22254 -0.19909 -0.18395 -0.15449 0.14446 RFO step: Lambda0=1.199426472D-07 Lambda=-8.86854834D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 TrRot= -0.001222 0.003046 0.000256 -0.744820 0.000387 0.744750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.32813 -0.00004 0.00000 0.03027 0.02883 -5.29930 Y1 -3.07085 0.00012 0.00000 -0.00163 0.00179 -3.06907 Z1 -0.02369 0.00000 0.00000 0.01757 0.01853 -0.00516 X2 -7.83712 0.00024 0.00000 0.02329 0.02181 -7.81531 Y2 -2.22353 0.00013 0.00000 -0.02813 -0.02444 -2.24797 Z2 -0.37937 0.00019 0.00000 0.01298 0.01486 -0.36450 X3 -3.77020 -0.00015 0.00000 0.00631 0.00515 -3.76505 Y3 -0.65665 -0.00001 0.00000 0.01530 0.01852 -0.63814 Z3 0.35168 -0.00004 0.00000 0.00968 0.01084 0.36252 X4 -5.58867 -0.00013 0.00000 -0.01344 -0.01446 -5.60313 Y4 1.29222 -0.00029 0.00000 -0.00413 -0.00081 1.29141 Z4 0.39937 0.00006 0.00000 0.01663 0.01881 0.41818 X5 -0.77594 0.00004 0.00000 -0.00257 -0.00399 -0.77993 Y5 2.59608 0.00002 0.00000 0.02602 0.02947 2.62555 Z5 -1.34606 -0.00003 0.00000 -0.00477 -0.00361 -1.34967 X6 1.77242 -0.00002 0.00000 0.00087 -0.00075 1.77166 Y6 2.73122 0.00010 0.00000 0.00968 0.01315 2.74437 Z6 -2.09824 0.00005 0.00000 0.00239 0.00286 -2.09539 X7 -0.65461 0.00005 0.00000 -0.00364 -0.00421 -0.65882 Y7 3.28160 0.00001 0.00000 0.03335 0.03606 3.31766 Z7 1.46850 0.00003 0.00000 -0.00824 -0.00693 1.46157 X8 1.60122 0.00008 0.00000 -0.01199 -0.01240 1.58882 Y8 4.70034 0.00004 0.00000 0.04740 0.04989 4.75023 Z8 1.69809 -0.00026 0.00000 -0.01532 -0.01427 1.68382 X9 -0.41642 -0.00001 0.00000 0.01133 0.01103 -0.40539 Y9 0.88012 0.00004 0.00000 0.03718 0.03946 0.91958 Z9 3.03244 -0.00001 0.00000 -0.00480 -0.00419 3.02825 X10 -2.46864 -0.00004 0.00000 0.01673 0.01621 -2.45243 Y10 -0.83556 0.00009 0.00000 0.02857 0.03109 -0.80447 Z10 2.65652 -0.00009 0.00000 0.00509 0.00583 2.66235 X11 -8.63523 -0.00004 0.00000 -0.00929 -0.00950 -8.64472 Y11 -0.00885 -0.00002 0.00000 -0.03613 -0.03341 -0.04226 Z11 3.55888 0.00007 0.00000 0.00862 0.01132 3.57020 X12 -9.93651 -0.00002 0.00000 -0.01604 -0.01734 -9.95385 Y12 1.74141 -0.00001 0.00000 -0.05206 -0.04813 1.69328 Z12 -0.71080 0.00005 0.00000 0.00406 0.00759 -0.70321 X13 -8.03138 0.00009 0.00000 -0.00340 -0.00439 -8.03578 Y13 0.19268 -0.00010 0.00000 -0.02994 -0.02653 0.16615 Z13 0.74997 -0.00008 0.00000 0.01061 0.01319 0.76316 X14 2.83102 0.00003 0.00000 0.00951 0.00841 2.83944 Y14 4.77185 0.00006 0.00000 0.01097 0.01400 4.78585 Z14 -0.71506 0.00004 0.00000 -0.00651 -0.00581 -0.72086 X15 2.28990 0.00001 0.00000 0.04539 0.04410 2.33400 Y15 7.29446 -0.00015 0.00000 0.00446 0.00788 7.30235 Z15 -1.99829 -0.00003 0.00000 -0.03363 -0.03212 -2.03041 X16 5.61877 -0.00013 0.00000 0.00191 0.00089 5.61966 Y16 4.28778 -0.00004 0.00000 -0.01519 -0.01245 4.27533 Z16 -0.34908 0.00005 0.00000 0.01988 0.01966 -0.32942 X17 -4.73934 -0.00002 0.00000 0.04066 0.03867 -4.70067 Y17 -4.10057 0.00007 0.00000 -0.00265 0.00117 -4.09940 Z17 -1.70394 0.00012 0.00000 0.02242 0.02293 -1.68101 X18 -5.14295 -0.00002 0.00000 0.04164 0.04060 -5.10235 Y18 -4.26771 0.00009 0.00000 0.00700 0.00996 -4.25775 Z18 1.65246 -0.00004 0.00000 0.02242 0.02301 1.67547 X19 -1.93325 0.00002 0.00000 0.00767 0.00605 -1.92720 Y19 3.96329 -0.00001 0.00000 0.02902 0.03283 3.99612 Z19 -2.38220 0.00002 0.00000 -0.01253 -0.01068 -2.39288 X20 -2.27682 0.00004 0.00000 -0.00847 -0.00880 -2.28562 Y20 4.40778 0.00003 0.00000 0.02611 0.02878 4.43656 Z20 2.05540 0.00001 0.00000 -0.00771 -0.00564 2.04976 X21 1.36084 0.00000 0.00000 0.01317 0.01266 1.37350 Y21 -0.02713 0.00001 0.00000 0.04231 0.04461 0.01748 Z21 2.48562 -0.00001 0.00000 -0.00838 -0.00851 2.47711 X22 -0.34935 0.00000 0.00000 0.01600 0.01631 -0.33305 Y22 1.29879 0.00002 0.00000 0.04170 0.04345 1.34224 Z22 5.04772 -0.00002 0.00000 -0.00592 -0.00522 5.04250 X23 -8.66336 -0.00003 0.00000 -0.03165 -0.03148 -8.69484 Y23 1.87195 -0.00021 0.00000 -0.03698 -0.03449 1.83746 Z23 4.40779 -0.00010 0.00000 0.00901 0.01223 4.42001 X24 -7.20693 -0.00013 0.00000 -0.00144 -0.00146 -7.20838 Y24 -1.13895 0.00004 0.00000 -0.02220 -0.01984 -1.15879 Z24 4.52656 -0.00002 0.00000 0.01308 0.01508 4.54164 X25 -10.48451 0.00017 0.00000 -0.00070 -0.00091 -10.48541 Y25 -0.88759 0.00003 0.00000 -0.05562 -0.05284 -0.94043 Z25 3.81758 -0.00002 0.00000 0.00251 0.00550 3.82307 X26 -10.03597 -0.00001 0.00000 -0.04186 -0.04281 -10.07878 Y26 3.65383 -0.00026 0.00000 -0.05327 -0.04954 3.60430 Z26 0.05653 -0.00010 0.00000 0.00297 0.00704 0.06357 X27 -11.80382 0.00021 0.00000 -0.00581 -0.00714 -11.81097 Y27 0.87535 0.00002 0.00000 -0.07482 -0.07079 0.80455 Z27 -0.57222 0.00000 0.00000 -0.00242 0.00141 -0.57081 X28 -9.36647 -0.00003 0.00000 -0.01000 -0.01186 -9.37833 Y28 1.82657 -0.00001 0.00000 -0.04607 -0.04166 1.78491 Z28 -2.68978 0.00005 0.00000 0.00618 0.00957 -2.68021 X29 3.19480 -0.00006 0.00000 0.06407 0.06226 3.25706 Y29 7.35123 -0.00003 0.00000 -0.02013 -0.01629 7.33493 Z29 -3.85240 0.00015 0.00000 -0.02538 -0.02413 -3.87653 X30 3.03679 0.00003 0.00000 0.04804 0.04719 3.08398 Y30 8.83285 -0.00002 0.00000 0.00811 0.01117 8.84402 Z30 -0.84498 -0.00001 0.00000 -0.04019 -0.03849 -0.88347 X31 0.26209 0.00015 0.00000 0.05014 0.04880 0.31089 Y31 7.59251 -0.00003 0.00000 0.01960 0.02323 7.61574 Z31 -2.23481 -0.00002 0.00000 -0.05578 -0.05362 -2.28843 X32 6.57392 -0.00006 0.00000 0.01634 0.01480 6.58872 Y32 4.18477 -0.00002 0.00000 -0.03660 -0.03346 4.15132 Z32 -2.17430 0.00006 0.00000 0.02849 0.02796 -2.14634 X33 5.87411 -0.00004 0.00000 -0.02364 -0.02450 5.84961 Y33 2.50930 0.00014 0.00000 -0.01182 -0.00936 2.49993 Z33 0.65217 -0.00007 0.00000 0.03292 0.03217 0.68434 X34 6.45792 -0.00002 0.00000 0.00816 0.00757 6.46548 Y34 5.81637 -0.00004 0.00000 -0.01685 -0.01446 5.80191 Z34 0.75289 0.00000 0.00000 0.01720 0.01713 0.77002 X35 -0.42837 -0.00007 0.00000 -0.01272 -0.01483 -0.44320 Y35 -2.05159 -0.00004 0.00000 0.03297 0.03674 -2.01486 Z35 -2.62966 -0.00009 0.00000 -0.01710 -0.01725 -2.64691 X36 1.06418 0.00057 0.00000 -0.01815 -0.01979 1.04439 Y36 -4.63596 0.00051 0.00000 0.03014 0.03320 -4.60275 Z36 -0.31547 -0.00003 0.00000 -0.02334 -0.02459 -0.34005 X37 3.34963 -0.00041 0.00000 -0.01088 -0.01278 3.33685 Y37 -4.03931 -0.00036 0.00000 0.01015 0.01333 -4.02598 Z37 -1.37388 0.00016 0.00000 -0.01533 -0.01708 -1.39096 X38 -2.00099 -0.00017 0.00000 -0.00910 -0.01085 -2.01184 Y38 0.01119 0.00000 0.00000 0.02756 0.03124 0.04242 Z38 -1.86519 -0.00009 0.00000 0.00050 0.00134 -1.86385 X39 -2.96694 0.00013 0.00000 -0.02464 -0.02706 -2.99401 Y39 -0.25786 0.00004 0.00000 0.03353 0.03788 -0.21998 Z39 -4.16165 0.00022 0.00000 0.00596 0.00701 -4.15464 X40 0.59155 -0.00005 0.00000 -0.02127 -0.02233 0.56923 Y40 -4.12451 0.00002 0.00000 0.03373 0.03632 -4.08819 Z40 1.60932 0.00000 0.00000 -0.02494 -0.02592 1.58340 X41 3.65620 -0.00001 0.00000 -0.00833 -0.01082 3.64538 Y41 -4.63174 0.00000 0.00000 0.00838 0.01204 -4.61969 Z41 -3.31406 0.00002 0.00000 -0.01436 -0.01636 -3.33041 X42 5.48323 -0.00006 0.00000 -0.00816 -0.00962 5.47360 Y42 -2.80198 -0.00004 0.00000 -0.00450 -0.00179 -2.80377 Z42 -0.17205 -0.00001 0.00000 -0.00614 -0.00818 -0.18023 X43 7.53013 -0.00003 0.00000 -0.00016 -0.00200 7.52813 Y43 -2.06045 -0.00005 0.00000 -0.00894 -0.00598 -2.06643 Z43 -1.68221 0.00000 0.00000 0.00275 0.00032 -1.68189 X44 5.66284 -0.00001 0.00000 -0.01532 -0.01602 5.64683 Y44 -2.50032 0.00000 0.00000 -0.01379 -0.01179 -2.51210 Z44 2.45739 0.00000 0.00000 -0.00452 -0.00654 2.45085 X45 9.68106 0.00000 0.00000 0.00028 -0.00119 9.67987 Y45 -1.02089 -0.00002 0.00000 -0.02039 -0.01786 -1.03875 Z45 -0.60699 0.00000 0.00000 0.01298 0.01021 -0.59678 X46 7.41824 0.00001 0.00000 0.00573 0.00329 7.42153 Y46 -2.30934 -0.00002 0.00000 -0.00329 0.00021 -2.30912 Z46 -3.71339 0.00001 0.00000 0.00175 -0.00071 -3.71411 X47 7.81133 0.00000 0.00000 -0.01439 -0.01471 7.79662 Y47 -1.45531 -0.00001 0.00000 -0.02627 -0.02470 -1.48001 Z47 3.52695 -0.00002 0.00000 0.00577 0.00341 3.53036 X48 4.14941 0.00004 0.00000 -0.02180 -0.02220 4.12721 Y48 -3.14479 0.00001 0.00000 -0.01195 -0.01015 -3.15494 Z48 3.67683 -0.00003 0.00000 -0.01168 -0.01343 3.66340 X49 9.82399 -0.00003 0.00000 -0.00687 -0.00757 9.81642 Y49 -0.71395 -0.00002 0.00000 -0.02901 -0.02718 -0.74113 Z49 1.99920 0.00001 0.00000 0.01438 0.01165 2.01085 X50 11.24570 -0.00002 0.00000 0.00681 0.00505 11.25075 Y50 -0.45138 -0.00003 0.00000 -0.02371 -0.02098 -0.47236 Z50 -1.79806 0.00002 0.00000 0.02000 0.01693 -1.78113 X51 7.93334 0.00000 0.00000 -0.01963 -0.01936 7.91398 Y51 -1.24024 -0.00001 0.00000 -0.03393 -0.03290 -1.27314 Z51 5.55917 -0.00001 0.00000 0.00688 0.00455 5.56373 X52 11.50606 -0.00001 0.00000 -0.00608 -0.00648 11.49958 Y52 0.09115 -0.00002 0.00000 -0.03892 -0.03743 0.05371 Z52 2.84558 0.00000 0.00000 0.02232 0.01932 2.86490 X53 -0.11867 -0.00003 0.00000 -0.02407 -0.02606 -0.14473 Y53 -6.05183 0.00023 0.00000 0.03842 0.04180 -6.01003 Z53 -1.18802 -0.00019 0.00000 -0.02775 -0.02903 -1.21705 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.070794 0.001800 NO RMS Displacement 0.023686 0.001200 NO Predicted change in Energy=-4.636882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.809342 -1.777230 -0.231092 2 8 0 -4.140742 -1.326799 -0.379798 3 6 0 -2.000010 -0.517100 0.098879 4 8 0 -2.974269 0.494316 0.230779 5 6 0 -0.419818 1.296475 -0.617337 6 8 0 0.931663 1.401488 -0.998519 7 6 0 -0.361323 1.506315 0.900518 8 8 0 0.826553 2.249405 1.100415 9 6 0 -0.228168 0.158220 1.593767 10 8 0 -1.309410 -0.730266 1.302622 11 6 0 -4.588431 -0.382626 1.810750 12 6 0 -5.274855 0.764902 -0.345470 13 6 0 -4.261310 -0.118313 0.345962 14 6 0 1.492644 2.401040 -0.160907 15 6 0 1.225578 3.797181 -0.712790 16 6 0 2.963558 2.112461 0.022254 17 1 0 -2.488749 -2.227060 -1.168613 18 1 0 -2.707221 -2.495096 0.588493 19 1 0 -1.026117 2.074487 -1.093214 20 1 0 -1.224108 2.061933 1.268539 21 1 0 0.714867 -0.285236 1.257445 22 1 0 -0.193834 0.270017 2.677257 23 1 0 -4.617943 0.559970 2.361223 24 1 0 -3.829237 -1.022817 2.263359 25 1 0 -5.562233 -0.870320 1.891043 26 1 0 -5.343828 1.728485 0.162882 27 1 0 -6.257139 0.288785 -0.328094 28 1 0 -4.966821 0.922114 -1.379877 29 1 0 1.717330 3.916331 -1.680909 30 1 0 1.619189 4.545997 -0.023017 31 1 0 0.155223 3.975120 -0.835146 32 1 0 3.479718 2.147611 -0.939015 33 1 0 3.084799 1.122465 0.458672 34 1 0 3.407982 2.855998 0.686376 35 8 0 -0.235696 -1.074353 -1.554472 36 6 0 0.549365 -2.562309 -0.479780 37 6 0 1.763915 -2.199647 -0.996904 38 6 0 -1.068782 -0.035530 -1.032210 39 8 0 -1.584198 -0.048319 -2.254137 40 1 0 0.294062 -2.397470 0.559947 41 1 0 1.931130 -2.405358 -2.049714 42 6 0 2.891501 -1.621663 -0.288521 43 6 0 3.980828 -1.149857 -1.034508 44 6 0 2.978210 -1.612646 1.112599 45 6 0 5.116726 -0.667347 -0.402903 46 1 0 3.928261 -1.165971 -2.117625 47 6 0 4.113084 -1.127507 1.741494 48 1 0 2.172392 -2.018512 1.712613 49 6 0 5.184066 -0.653930 0.986136 50 1 0 5.949680 -0.303240 -0.992183 51 1 0 4.171371 -1.130305 2.823268 52 1 0 6.072596 -0.281542 1.482457 53 1 0 -0.077216 -3.255480 -1.020914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3681731 0.1374139 0.1214589 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0788589612 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0269920360 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002058 0.000066 0.000706 Ang= -0.25 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 5.20D-15 for 3309 285. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3288 1965. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11017725 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050909 0.000187816 0.000038784 2 8 0.000156695 0.000118376 0.000099685 3 6 -0.000131092 -0.000025134 -0.000007065 4 8 -0.000088915 -0.000255674 0.000042309 5 6 0.000029012 0.000010163 -0.000045761 6 8 -0.000059481 0.000117609 0.000081098 7 6 0.000059509 -0.000007360 0.000038187 8 8 0.000118940 0.000038204 -0.000376519 9 6 -0.000011081 0.000029816 -0.000007887 10 8 -0.000078196 0.000071785 -0.000087151 11 6 -0.000044468 0.000005711 0.000093740 12 6 -0.000045876 0.000006351 0.000078438 13 6 0.000050247 -0.000043437 -0.000067226 14 6 0.000036352 0.000089236 0.000051127 15 6 0.000002035 -0.000220580 -0.000048297 16 6 -0.000138189 -0.000076483 -0.000008767 17 1 0.000005229 0.000020042 0.000004597 18 1 -0.000013133 0.000056711 -0.000013318 19 1 0.000038601 -0.000037204 0.000022107 20 1 0.000059619 0.000024346 0.000009241 21 1 -0.000016090 -0.000020503 -0.000001279 22 1 -0.000005509 0.000008630 -0.000016596 23 1 -0.000013188 -0.000161600 -0.000067335 24 1 -0.000049884 0.000056394 -0.000027870 25 1 0.000146187 0.000050246 -0.000017114 26 1 0.000002099 -0.000221331 -0.000075450 27 1 0.000197142 0.000055715 -0.000003342 28 1 -0.000023464 0.000007669 0.000013693 29 1 -0.000125407 -0.000043552 0.000255015 30 1 0.000026451 -0.000024344 -0.000003282 31 1 0.000206628 -0.000059293 -0.000004273 32 1 -0.000126518 -0.000012621 0.000146094 33 1 -0.000065303 0.000243001 -0.000114427 34 1 0.000002910 -0.000006499 0.000019966 35 8 -0.000043013 -0.000006077 -0.000013907 36 6 0.000116820 0.000142004 0.000070597 37 6 0.000019679 -0.000008275 0.000037203 38 6 -0.000085622 -0.000023319 -0.000081073 39 8 0.000072773 0.000007776 0.000158841 40 1 0.000005435 -0.000004500 -0.000014106 41 1 -0.000000329 -0.000009123 -0.000007139 42 6 0.000015506 0.000001790 -0.000008159 43 6 0.000013161 -0.000019136 0.000016585 44 6 0.000020251 0.000006949 -0.000002463 45 6 -0.000024712 -0.000026414 -0.000018982 46 1 0.000005889 -0.000001122 0.000007332 47 6 -0.000018003 -0.000014584 -0.000036535 48 1 0.000035344 0.000016406 -0.000010179 49 6 -0.000017854 -0.000005316 0.000010136 50 1 -0.000027728 -0.000017483 0.000017807 51 1 -0.000006054 -0.000006858 -0.000010217 52 1 -0.000033207 -0.000021517 -0.000009738 53 1 -0.000099287 0.000006592 -0.000107124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376519 RMS 0.000080964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00015 0.00025 0.00054 0.00063 Eigenvalues --- 0.00100 0.00108 0.00132 0.00144 0.00179 Eigenvalues --- 0.00188 0.00220 0.00265 0.00287 0.00324 Eigenvalues --- 0.00407 0.00423 0.00541 0.00661 0.00707 Eigenvalues --- 0.00886 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01716 0.01942 0.02182 0.02420 Eigenvalues --- 0.02570 0.02579 0.02876 0.03039 0.03223 Eigenvalues --- 0.03276 0.03596 0.03697 0.04079 0.04443 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05622 0.05803 0.05846 0.05935 Eigenvalues --- 0.06177 0.06453 0.06569 0.06774 0.07025 Eigenvalues --- 0.07297 0.07377 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09242 0.09740 0.09931 0.10109 Eigenvalues --- 0.10289 0.10528 0.10559 0.10711 0.11283 Eigenvalues --- 0.11556 0.11676 0.12166 0.12443 0.12653 Eigenvalues --- 0.13186 0.13549 0.13681 0.14945 0.15637 Eigenvalues --- 0.16423 0.16880 0.17092 0.17901 0.18357 Eigenvalues --- 0.18451 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21834 0.22072 0.22463 0.23274 0.24649 Eigenvalues --- 0.25257 0.26426 0.28034 0.30491 0.30877 Eigenvalues --- 0.32843 0.36599 0.37160 0.38471 0.41722 Eigenvalues --- 0.43047 0.45448 0.45570 0.45957 0.49848 Eigenvalues --- 0.51689 0.54341 0.55142 0.56206 0.58613 Eigenvalues --- 0.60891 0.61680 0.63091 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74383 0.74542 Eigenvalues --- 0.76271 0.78429 0.78848 0.79673 0.80195 Eigenvalues --- 0.80686 0.83124 0.83929 0.84157 0.84948 Eigenvalues --- 0.85686 0.86105 0.86293 0.88171 0.89258 Eigenvalues --- 0.89926 0.90156 0.91297 0.93928 0.94245 Eigenvalues --- 1.00639 1.02697 1.03409 1.10686 1.14104 Eigenvalues --- 1.26349 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48304 0.48186 -0.42666 0.27426 -0.27225 Y39 X39 Z38 Z36 Y37 1 0.22243 -0.19909 -0.18392 -0.15441 0.14447 RFO step: Lambda0=4.845810531D-09 Lambda=-1.57494177D-05. Linear search not attempted -- option 19 set. TrRot= -0.000721 0.001587 -0.000060 -0.673376 0.000116 0.673315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.29930 -0.00005 0.00000 0.01550 0.01459 -5.28471 Y1 -3.06907 0.00019 0.00000 0.00036 0.00228 -3.06679 Z1 -0.00516 0.00004 0.00000 0.00650 0.00669 0.00153 X2 -7.81531 0.00016 0.00000 0.01113 0.01024 -7.80507 Y2 -2.24797 0.00012 0.00000 -0.01438 -0.01228 -2.26025 Z2 -0.36450 0.00010 0.00000 0.00964 0.01013 -0.35438 X3 -3.76505 -0.00013 0.00000 0.00265 0.00192 -3.76313 Y3 -0.63814 -0.00003 0.00000 0.00891 0.01071 -0.62743 Z3 0.36252 -0.00001 0.00000 0.00214 0.00238 0.36490 X4 -5.60313 -0.00009 0.00000 -0.00765 -0.00826 -5.61138 Y4 1.29141 -0.00026 0.00000 -0.00176 0.00014 1.29155 Z4 0.41818 0.00004 0.00000 0.00462 0.00517 0.42335 X5 -0.77993 0.00003 0.00000 -0.00053 -0.00121 -0.78114 Y5 2.62555 0.00001 0.00000 0.01343 0.01516 2.64071 Z5 -1.34967 -0.00005 0.00000 -0.00476 -0.00455 -1.35422 X6 1.77166 -0.00006 0.00000 0.00098 0.00023 1.77190 Y6 2.74437 0.00012 0.00000 0.00534 0.00697 2.75134 Z6 -2.09539 0.00008 0.00000 -0.00137 -0.00139 -2.09678 X7 -0.65882 0.00006 0.00000 -0.00044 -0.00082 -0.65964 Y7 3.31766 -0.00001 0.00000 0.01724 0.01876 3.33641 Z7 1.46157 0.00004 0.00000 -0.00649 -0.00625 1.45533 X8 1.58882 0.00012 0.00000 -0.00407 -0.00434 1.58447 Y8 4.75023 0.00004 0.00000 0.02318 0.02455 4.77478 Z8 1.68382 -0.00038 0.00000 -0.01079 -0.01065 1.67317 X9 -0.40539 -0.00001 0.00000 0.00554 0.00515 -0.40024 Y9 0.91958 0.00003 0.00000 0.01904 0.02043 0.94001 Z9 3.02825 -0.00001 0.00000 -0.00498 -0.00493 3.02332 X10 -2.45243 -0.00008 0.00000 0.00685 0.00633 -2.44610 Y10 -0.80447 0.00007 0.00000 0.01656 0.01810 -0.78637 Z10 2.66235 -0.00009 0.00000 0.00032 0.00043 2.66278 X11 -8.64472 -0.00004 0.00000 0.00350 0.00310 -8.64162 Y11 -0.04226 0.00001 0.00000 -0.01791 -0.01605 -0.05831 Z11 3.57020 0.00009 0.00000 0.00863 0.00935 3.57955 X12 -9.95385 -0.00005 0.00000 -0.01137 -0.01205 -9.96590 Y12 1.69328 0.00001 0.00000 -0.02838 -0.02613 1.66715 Z12 -0.70321 0.00008 0.00000 0.00894 0.00991 -0.69330 X13 -8.03578 0.00005 0.00000 -0.00082 -0.00146 -8.03724 Y13 0.16615 -0.00004 0.00000 -0.01540 -0.01337 0.15278 Z13 0.76316 -0.00007 0.00000 0.00803 0.00872 0.77188 X14 2.83944 0.00004 0.00000 0.00535 0.00486 2.84430 Y14 4.78585 0.00009 0.00000 0.00578 0.00725 4.79310 Z14 -0.72086 0.00005 0.00000 -0.00555 -0.00552 -0.72638 X15 2.33400 0.00000 0.00000 0.02274 0.02229 2.35629 Y15 7.30235 -0.00022 0.00000 0.00141 0.00300 7.30535 Z15 -2.03041 -0.00005 0.00000 -0.01816 -0.01790 -2.04831 X16 5.61966 -0.00014 0.00000 0.00094 0.00045 5.62012 Y16 4.27533 -0.00008 0.00000 -0.00559 -0.00433 4.27100 Z16 -0.32942 -0.00001 0.00000 0.00741 0.00715 -0.32228 X17 -4.70067 0.00001 0.00000 0.01858 0.01745 -4.68321 Y17 -4.09940 0.00002 0.00000 0.00214 0.00413 -4.09527 Z17 -1.68101 0.00000 0.00000 0.00676 0.00683 -1.67418 X18 -5.10235 -0.00001 0.00000 0.02474 0.02391 -5.07844 Y18 -4.25775 0.00006 0.00000 0.00328 0.00506 -4.25269 Z18 1.67547 -0.00001 0.00000 0.00738 0.00748 1.68295 X19 -1.92720 0.00004 0.00000 0.00461 0.00391 -1.92329 Y19 3.99612 -0.00004 0.00000 0.01475 0.01663 4.01275 Z19 -2.39288 0.00002 0.00000 -0.00854 -0.00814 -2.40102 X20 -2.28562 0.00006 0.00000 -0.00151 -0.00177 -2.28738 Y20 4.43656 0.00002 0.00000 0.01512 0.01670 4.45326 Z20 2.04976 0.00001 0.00000 -0.00570 -0.00523 2.04453 X21 1.37350 -0.00002 0.00000 0.00530 0.00481 1.37831 Y21 0.01748 -0.00002 0.00000 0.01972 0.02104 0.03852 Z21 2.47711 0.00000 0.00000 -0.00715 -0.00733 2.46978 X22 -0.33305 -0.00001 0.00000 0.00851 0.00834 -0.32471 Y22 1.34224 0.00001 0.00000 0.02117 0.02241 1.36465 Z22 5.04250 -0.00002 0.00000 -0.00556 -0.00549 5.03701 X23 -8.69484 -0.00001 0.00000 -0.01019 -0.01039 -8.70524 Y23 1.83746 -0.00016 0.00000 -0.01798 -0.01618 1.82128 Z23 4.42001 -0.00007 0.00000 0.00733 0.00820 4.42821 X24 -7.20838 -0.00005 0.00000 0.01272 0.01234 -7.19604 Y24 -1.15879 0.00006 0.00000 -0.00643 -0.00473 -1.16352 Z24 4.54164 -0.00003 0.00000 0.00813 0.00864 4.55028 X25 -10.48541 0.00015 0.00000 0.01080 0.01036 -10.47505 Y25 -0.94043 0.00005 0.00000 -0.03181 -0.02986 -0.97028 Z25 3.82307 -0.00002 0.00000 0.01066 0.01148 3.83455 X26 -10.07878 0.00000 0.00000 -0.02418 -0.02467 -10.10345 Y26 3.60430 -0.00022 0.00000 -0.02947 -0.02726 3.57703 Z26 0.06357 -0.00008 0.00000 0.00818 0.00930 0.07287 X27 -11.81097 0.00020 0.00000 -0.00464 -0.00536 -11.81633 Y27 0.80455 0.00006 0.00000 -0.04127 -0.03891 0.76564 Z27 -0.57081 0.00000 0.00000 0.01046 0.01153 -0.55928 X28 -9.37833 -0.00002 0.00000 -0.01348 -0.01434 -9.39267 Y28 1.78491 0.00001 0.00000 -0.02504 -0.02268 1.76223 Z28 -2.68021 0.00001 0.00000 0.00864 0.00956 -2.67065 X29 3.25706 -0.00013 0.00000 0.03143 0.03081 3.28787 Y29 7.33493 -0.00004 0.00000 -0.01084 -0.00917 7.32577 Z29 -3.87653 0.00026 0.00000 -0.01339 -0.01322 -3.88975 X30 3.08398 0.00003 0.00000 0.02405 0.02379 3.10777 Y30 8.84402 -0.00002 0.00000 0.00326 0.00472 8.84874 Z30 -0.88347 0.00000 0.00000 -0.02151 -0.02121 -0.90468 X31 0.31089 0.00021 0.00000 0.02566 0.02519 0.33609 Y31 7.61574 -0.00006 0.00000 0.00815 0.00988 7.62562 Z31 -2.28843 0.00000 0.00000 -0.02939 -0.02893 -2.31736 X32 6.58872 -0.00013 0.00000 0.00683 0.00617 6.59488 Y32 4.15132 -0.00001 0.00000 -0.01945 -0.01812 4.13320 Z32 -2.14634 0.00015 0.00000 0.01185 0.01149 -2.13485 X33 5.84961 -0.00007 0.00000 -0.01127 -0.01177 5.83784 Y33 2.49993 0.00024 0.00000 -0.00142 -0.00024 2.49969 Z33 0.68434 -0.00011 0.00000 0.01663 0.01622 0.70056 X34 6.46548 0.00000 0.00000 0.00414 0.00385 6.46933 Y34 5.80191 -0.00001 0.00000 -0.00445 -0.00332 5.79859 Z34 0.77002 0.00002 0.00000 0.00331 0.00308 0.77310 X35 -0.44320 -0.00004 0.00000 -0.00650 -0.00759 -0.45079 Y35 -2.01486 -0.00001 0.00000 0.01672 0.01853 -1.99633 Z35 -2.64691 -0.00001 0.00000 -0.01039 -0.01055 -2.65747 X36 1.04439 0.00012 0.00000 -0.00861 -0.00965 1.03474 Y36 -4.60275 0.00014 0.00000 0.01223 0.01378 -4.58897 Z36 -0.34005 0.00007 0.00000 -0.01740 -0.01789 -0.35794 X37 3.33685 0.00002 0.00000 -0.00494 -0.00604 3.33082 Y37 -4.02598 -0.00001 0.00000 0.00701 0.00850 -4.01748 Z37 -1.39096 0.00004 0.00000 -0.01094 -0.01159 -1.40255 X38 -2.01184 -0.00009 0.00000 -0.00442 -0.00531 -2.01715 Y38 0.04242 -0.00002 0.00000 0.01449 0.01633 0.05876 Z38 -1.86385 -0.00008 0.00000 -0.00197 -0.00184 -1.86569 X39 -2.99401 0.00007 0.00000 -0.01187 -0.01298 -3.00699 Y39 -0.21998 0.00001 0.00000 0.01734 0.01942 -0.20057 Z39 -4.15464 0.00016 0.00000 0.00097 0.00117 -4.15347 X40 0.56923 0.00001 0.00000 -0.01050 -0.01133 0.55790 Y40 -4.08819 0.00000 0.00000 0.00934 0.01078 -4.07741 Z40 1.58340 -0.00001 0.00000 -0.01699 -0.01740 1.56600 X41 3.64538 0.00000 0.00000 -0.00249 -0.00380 3.64158 Y41 -4.61969 -0.00001 0.00000 0.01054 0.01214 -4.60755 Z41 -3.33041 -0.00001 0.00000 -0.01158 -0.01231 -3.34272 X42 5.47360 0.00002 0.00000 -0.00491 -0.00582 5.46778 Y42 -2.80377 0.00000 0.00000 -0.00175 -0.00049 -2.80426 Z42 -0.18023 -0.00001 0.00000 -0.00259 -0.00335 -0.18357 X43 7.52813 0.00001 0.00000 0.00130 0.00030 7.52842 Y43 -2.06643 -0.00002 0.00000 -0.00389 -0.00264 -2.06907 Z43 -1.68189 0.00002 0.00000 0.00497 0.00408 -1.67781 X44 5.64683 0.00002 0.00000 -0.01204 -0.01269 5.63414 Y44 -2.51210 0.00001 0.00000 -0.00767 -0.00660 -2.51871 Z44 2.45085 0.00000 0.00000 -0.00143 -0.00219 2.44866 X45 9.67987 -0.00002 0.00000 0.00026 -0.00058 9.67929 Y45 -1.03875 -0.00003 0.00000 -0.01087 -0.00983 -1.04858 Z45 -0.59678 -0.00002 0.00000 0.01355 0.01253 -0.58425 X46 7.42153 0.00001 0.00000 0.00696 0.00575 7.42729 Y46 -2.30912 0.00000 0.00000 0.00010 0.00150 -2.30762 Z46 -3.71411 0.00001 0.00000 0.00418 0.00328 -3.71082 X47 7.79662 -0.00002 0.00000 -0.01303 -0.01352 7.78311 Y47 -1.48001 -0.00001 0.00000 -0.01480 -0.01395 -1.49396 Z47 3.53036 -0.00004 0.00000 0.00710 0.00623 3.53659 X48 4.12721 0.00004 0.00000 -0.01696 -0.01754 4.10967 Y48 -3.15494 0.00002 0.00000 -0.00665 -0.00558 -3.16052 Z48 3.66340 -0.00001 0.00000 -0.00712 -0.00778 3.65562 X49 9.81642 -0.00002 0.00000 -0.00698 -0.00756 9.80886 Y49 -0.74113 -0.00001 0.00000 -0.01611 -0.01527 -0.75640 Z49 2.01085 0.00001 0.00000 0.01455 0.01354 2.02439 X50 11.25075 -0.00003 0.00000 0.00531 0.00440 11.25515 Y50 -0.47236 -0.00002 0.00000 -0.01257 -0.01155 -0.48391 Z50 -1.78113 0.00002 0.00000 0.01948 0.01836 -1.76277 X51 7.91398 -0.00001 0.00000 -0.01859 -0.01889 7.89510 Y51 -1.27314 -0.00001 0.00000 -0.01948 -0.01878 -1.29192 Z51 5.56373 -0.00001 0.00000 0.00792 0.00705 5.57078 X52 11.49958 -0.00003 0.00000 -0.00766 -0.00812 11.49146 Y52 0.05371 -0.00002 0.00000 -0.02192 -0.02125 0.03246 Z52 2.86490 -0.00001 0.00000 0.02123 0.02012 2.88502 X53 -0.14473 -0.00010 0.00000 -0.01148 -0.01268 -0.15741 Y53 -6.01003 0.00001 0.00000 0.01800 0.01968 -5.99035 Z53 -1.21705 -0.00011 0.00000 -0.02393 -0.02441 -1.24147 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.038911 0.001800 NO RMS Displacement 0.013079 0.001200 NO Predicted change in Energy=-8.119505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.802200 -1.775388 -0.232309 2 8 0 -4.135551 -1.331541 -0.379315 3 6 0 -1.998769 -0.511912 0.098947 4 8 0 -2.977743 0.494155 0.233800 5 6 0 -0.418788 1.304945 -0.616097 6 8 0 0.933620 1.405410 -0.995502 7 6 0 -0.360308 1.513225 0.901564 8 8 0 0.826180 2.258317 1.101468 9 6 0 -0.225103 0.164247 1.592526 10 8 0 -1.306279 -0.724336 1.301757 11 6 0 -4.586893 -0.394063 1.812668 12 6 0 -5.280005 0.753586 -0.341364 13 6 0 -4.261645 -0.125149 0.348379 14 6 0 1.497551 2.403013 -0.157594 15 6 0 1.240837 3.799075 -0.713032 16 6 0 2.965866 2.106182 0.031261 17 1 0 -2.480177 -2.222302 -1.170608 18 1 0 -2.695849 -2.493796 0.586226 19 1 0 -1.021711 2.085453 -1.092116 20 1 0 -1.223298 2.067453 1.271076 21 1 0 0.717528 -0.278634 1.254179 22 1 0 -0.189270 0.274588 2.676101 23 1 0 -4.623020 0.547274 2.364666 24 1 0 -3.823367 -1.029829 2.264257 25 1 0 -5.557207 -0.888643 1.891956 26 1 0 -5.355109 1.715474 0.168784 27 1 0 -6.259083 0.271299 -0.325180 28 1 0 -4.972823 0.914809 -1.375326 29 1 0 1.737413 3.913455 -1.678958 30 1 0 1.635604 4.547110 -0.023079 31 1 0 0.172194 3.982282 -0.840646 32 1 0 3.485306 2.135696 -0.928280 33 1 0 3.079823 1.116733 0.470400 34 1 0 3.412448 2.848632 0.695132 35 8 0 -0.239453 -1.061730 -1.561645 36 6 0 0.543239 -2.554798 -0.494334 37 6 0 1.760068 -2.194922 -1.007304 38 6 0 -1.070751 -0.025181 -1.032722 39 8 0 -1.589946 -0.033336 -2.253058 40 1 0 0.286910 -2.393794 0.545795 41 1 0 1.928579 -2.396356 -2.060713 42 6 0 2.887985 -1.624553 -0.293480 43 6 0 3.981045 -1.153333 -1.034312 44 6 0 2.970724 -1.622120 1.107931 45 6 0 5.116647 -0.677333 -0.397278 46 1 0 3.931619 -1.164682 -2.117652 47 6 0 4.105331 -1.143562 1.742233 48 1 0 2.161921 -2.027959 1.703916 49 6 0 5.179964 -0.670094 0.992017 50 1 0 5.952621 -0.313675 -0.982533 51 1 0 4.160513 -1.151493 2.824163 52 1 0 6.068326 -0.302989 1.492539 53 1 0 -0.085289 -3.242809 -1.040329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676158 0.1374437 0.1214654 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0116526350 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9597683502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001212 0.000029 0.000385 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32927907. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 4.70D-15 for 3311 287. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3073 795. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11018587 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003649 0.000082532 0.000049542 2 8 0.000034371 0.000026689 -0.000015589 3 6 -0.000052197 -0.000011904 0.000017057 4 8 -0.000012256 -0.000088473 0.000005029 5 6 0.000008773 0.000002946 -0.000016106 6 8 -0.000030135 0.000034162 0.000025906 7 6 0.000021024 -0.000001298 0.000007775 8 8 0.000032731 0.000025188 -0.000118187 9 6 -0.000002057 -0.000000715 0.000002255 10 8 -0.000033088 0.000007209 -0.000034565 11 6 -0.000015905 0.000008571 0.000104994 12 6 -0.000021085 -0.000013381 0.000064099 13 6 0.000003470 0.000010214 -0.000033309 14 6 0.000001329 0.000020410 0.000008666 15 6 0.000004087 -0.000063402 -0.000027880 16 6 -0.000021468 -0.000045487 -0.000035412 17 1 0.000012336 -0.000022717 -0.000044575 18 1 0.000002477 0.000019824 0.000002452 19 1 0.000014011 -0.000015723 0.000008513 20 1 0.000012640 0.000007722 0.000004593 21 1 -0.000000187 -0.000014186 0.000003041 22 1 -0.000001700 -0.000001753 -0.000006332 23 1 -0.000004473 -0.000096452 -0.000020854 24 1 -0.000053463 0.000062202 -0.000037472 25 1 0.000092006 0.000040857 -0.000007893 26 1 -0.000002319 -0.000069364 -0.000009113 27 1 0.000065875 0.000024814 -0.000005644 28 1 0.000003159 -0.000003307 -0.000028558 29 1 -0.000042247 -0.000021476 0.000093792 30 1 0.000004662 -0.000007283 -0.000001014 31 1 0.000067258 -0.000016896 -0.000002783 32 1 -0.000059455 -0.000000023 0.000081151 33 1 -0.000033055 0.000094546 -0.000026761 34 1 0.000012503 0.000002236 0.000009247 35 8 -0.000029380 0.000028375 -0.000023447 36 6 -0.000192519 -0.000100999 0.000042444 37 6 0.000149617 0.000072514 -0.000038220 38 6 -0.000013127 -0.000002929 -0.000015257 39 8 0.000016640 -0.000002443 0.000040169 40 1 -0.000025854 -0.000010137 -0.000009469 41 1 0.000027132 -0.000001844 -0.000030218 42 6 0.000009853 0.000009729 -0.000007569 43 6 0.000013417 -0.000003378 0.000019545 44 6 0.000024744 0.000007237 -0.000007927 45 6 -0.000018292 -0.000018455 -0.000002158 46 1 0.000003409 0.000002441 0.000019144 47 6 -0.000008883 -0.000001403 -0.000027710 48 1 0.000031155 0.000014195 -0.000016613 49 6 -0.000012884 -0.000003099 -0.000009197 50 1 -0.000024539 -0.000007910 0.000015347 51 1 -0.000001193 -0.000001383 -0.000023359 52 1 -0.000027354 -0.000011184 -0.000014115 53 1 0.000074083 0.000054390 0.000072547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192519 RMS 0.000040215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00014 0.00023 0.00054 0.00060 Eigenvalues --- 0.00100 0.00108 0.00132 0.00144 0.00179 Eigenvalues --- 0.00188 0.00220 0.00265 0.00287 0.00324 Eigenvalues --- 0.00407 0.00423 0.00541 0.00661 0.00707 Eigenvalues --- 0.00887 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01716 0.01942 0.02182 0.02420 Eigenvalues --- 0.02570 0.02579 0.02876 0.03040 0.03223 Eigenvalues --- 0.03276 0.03596 0.03697 0.04078 0.04443 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05622 0.05802 0.05846 0.05935 Eigenvalues --- 0.06177 0.06452 0.06569 0.06774 0.07025 Eigenvalues --- 0.07297 0.07376 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09241 0.09741 0.09931 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10711 0.11282 Eigenvalues --- 0.11556 0.11676 0.12165 0.12444 0.12653 Eigenvalues --- 0.13186 0.13549 0.13681 0.14945 0.15637 Eigenvalues --- 0.16422 0.16880 0.17092 0.17901 0.18356 Eigenvalues --- 0.18450 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21834 0.22071 0.22464 0.23274 0.24649 Eigenvalues --- 0.25256 0.26426 0.28034 0.30491 0.30877 Eigenvalues --- 0.32843 0.36598 0.37159 0.38471 0.41720 Eigenvalues --- 0.43047 0.45448 0.45570 0.45957 0.49847 Eigenvalues --- 0.51688 0.54341 0.55143 0.56206 0.58613 Eigenvalues --- 0.60891 0.61680 0.63092 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71027 0.74383 0.74543 Eigenvalues --- 0.76271 0.78432 0.78848 0.79673 0.80195 Eigenvalues --- 0.80687 0.83124 0.83926 0.84156 0.84953 Eigenvalues --- 0.85686 0.86107 0.86292 0.88170 0.89257 Eigenvalues --- 0.89926 0.90157 0.91298 0.93930 0.94245 Eigenvalues --- 1.00639 1.02697 1.03410 1.10685 1.14103 Eigenvalues --- 1.26349 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48305 0.48190 -0.42669 0.27426 -0.27224 Y39 X39 Z38 Z36 Y37 1 0.22236 -0.19909 -0.18390 -0.15435 0.14447 RFO step: Lambda0=1.249000903D-16 Lambda=-2.44291189D-06. Linear search not attempted -- option 19 set. TrRot= -0.000479 0.000639 -0.000281 -1.082269 0.000089 1.082288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28471 0.00000 0.00000 0.00396 0.00354 -5.28117 Y1 -3.06679 0.00008 0.00000 -0.00005 0.00049 -3.06630 Z1 0.00153 0.00005 0.00000 0.00031 0.00001 0.00154 X2 -7.80507 0.00003 0.00000 0.00245 0.00200 -7.80307 Y2 -2.26025 0.00003 0.00000 -0.00431 -0.00379 -2.26404 Z2 -0.35438 -0.00002 0.00000 0.00285 0.00271 -0.35166 X3 -3.76313 -0.00005 0.00000 0.00024 -0.00021 -3.76334 Y3 -0.62743 -0.00001 0.00000 0.00232 0.00285 -0.62458 Z3 0.36490 0.00002 0.00000 -0.00113 -0.00130 0.36360 X4 -5.61138 -0.00001 0.00000 -0.00260 -0.00308 -5.61446 Y4 1.29155 -0.00009 0.00000 -0.00084 -0.00034 1.29121 Z4 0.42335 0.00001 0.00000 -0.00099 -0.00093 0.42242 X5 -0.78114 0.00001 0.00000 0.00110 0.00051 -0.78063 Y5 2.64071 0.00000 0.00000 0.00259 0.00332 2.64403 Z5 -1.35422 -0.00002 0.00000 -0.00264 -0.00268 -1.35690 X6 1.77190 -0.00003 0.00000 0.00383 0.00321 1.77510 Y6 2.75134 0.00003 0.00000 -0.00329 -0.00245 2.74888 Z6 -2.09678 0.00003 0.00000 0.00516 0.00502 -2.09175 X7 -0.65964 0.00002 0.00000 -0.00476 -0.00525 -0.66489 Y7 3.33641 0.00000 0.00000 0.00645 0.00696 3.34338 Z7 1.45533 0.00001 0.00000 -0.00386 -0.00385 1.45148 X8 1.58447 0.00003 0.00000 -0.00908 -0.00958 1.57490 Y8 4.77478 0.00003 0.00000 0.01291 0.01345 4.78823 Z8 1.67317 -0.00012 0.00000 -0.00319 -0.00316 1.67002 X9 -0.40024 0.00000 0.00000 -0.00164 -0.00201 -0.40225 Y9 0.94001 0.00000 0.00000 0.00818 0.00858 0.94859 Z9 3.02332 0.00000 0.00000 -0.00142 -0.00161 3.02171 X10 -2.44610 -0.00003 0.00000 0.00121 0.00085 -2.44525 Y10 -0.78637 0.00001 0.00000 0.00467 0.00506 -0.78131 Z10 2.66278 -0.00003 0.00000 -0.00154 -0.00178 2.66099 X11 -8.64162 -0.00002 0.00000 0.00439 0.00406 -8.63756 Y11 -0.05831 0.00001 0.00000 -0.00524 -0.00505 -0.06336 Z11 3.57955 0.00010 0.00000 0.00380 0.00388 3.58343 X12 -9.96590 -0.00002 0.00000 -0.00482 -0.00535 -9.97126 Y12 1.66715 -0.00001 0.00000 -0.00874 -0.00823 1.65892 Z12 -0.69330 0.00006 0.00000 0.00528 0.00554 -0.68776 X13 -8.03724 0.00000 0.00000 -0.00011 -0.00056 -8.03780 Y13 0.15278 0.00001 0.00000 -0.00471 -0.00429 0.14849 Z13 0.77188 -0.00003 0.00000 0.00279 0.00285 0.77473 X14 2.84430 0.00000 0.00000 0.00244 0.00184 2.84614 Y14 4.79310 0.00002 0.00000 -0.00051 0.00024 4.79334 Z14 -0.72638 0.00001 0.00000 0.00211 0.00208 -0.72430 X15 2.35629 0.00000 0.00000 0.01496 0.01426 2.37055 Y15 7.30535 -0.00006 0.00000 -0.00469 -0.00384 7.30151 Z15 -2.04831 -0.00003 0.00000 -0.01069 -0.01049 -2.05880 X16 5.62012 -0.00002 0.00000 -0.00056 -0.00113 5.61898 Y16 4.27100 -0.00005 0.00000 -0.00581 -0.00504 4.26596 Z16 -0.32228 -0.00004 0.00000 0.01704 0.01686 -0.30541 X17 -4.68321 0.00001 0.00000 0.00394 0.00347 -4.67974 Y17 -4.09527 -0.00002 0.00000 0.00084 0.00152 -4.09375 Z17 -1.67418 -0.00004 0.00000 -0.00032 -0.00073 -1.67490 X18 -5.07844 0.00000 0.00000 0.00761 0.00729 -5.07116 Y18 -4.25269 0.00002 0.00000 0.00048 0.00089 -4.25180 Z18 1.68295 0.00000 0.00000 0.00020 -0.00020 1.68275 X19 -1.92329 0.00001 0.00000 0.00688 0.00622 -1.91707 Y19 4.01275 -0.00002 0.00000 0.00331 0.00410 4.01685 Z19 -2.40102 0.00001 0.00000 -0.00817 -0.00806 -2.40907 X20 -2.28738 0.00001 0.00000 -0.00792 -0.00840 -2.29578 Y20 4.45326 0.00001 0.00000 0.00340 0.00384 4.45710 Z20 2.04453 0.00000 0.00000 -0.00697 -0.00681 2.03773 X21 1.37831 0.00000 0.00000 0.00002 -0.00035 1.37796 Y21 0.03852 -0.00001 0.00000 0.00982 0.01029 0.04881 Z21 2.46978 0.00000 0.00000 0.00095 0.00061 2.47039 X22 -0.32471 0.00000 0.00000 -0.00391 -0.00421 -0.32892 Y22 1.36465 0.00000 0.00000 0.01031 0.01055 1.37519 Z22 5.03701 -0.00001 0.00000 -0.00182 -0.00198 5.03503 X23 -8.70524 0.00000 0.00000 0.00145 0.00113 -8.70411 Y23 1.82128 -0.00010 0.00000 -0.00550 -0.00538 1.81591 Z23 4.42821 -0.00002 0.00000 0.00336 0.00358 4.43179 X24 -7.19604 -0.00005 0.00000 0.00803 0.00776 -7.18828 Y24 -1.16352 0.00006 0.00000 -0.00157 -0.00143 -1.16495 Z24 4.55028 -0.00004 0.00000 0.00202 0.00195 4.55223 X25 -10.47505 0.00009 0.00000 0.00705 0.00675 -10.46830 Y25 -0.97028 0.00004 0.00000 -0.00908 -0.00894 -0.97922 Z25 3.83455 -0.00001 0.00000 0.00666 0.00674 3.84129 X26 -10.10345 0.00000 0.00000 -0.00928 -0.00982 -10.11327 Y26 3.57703 -0.00007 0.00000 -0.00972 -0.00928 3.56775 Z26 0.07287 -0.00001 0.00000 0.00646 0.00688 0.07975 X27 -11.81633 0.00007 0.00000 -0.00218 -0.00269 -11.81902 Y27 0.76564 0.00002 0.00000 -0.01365 -0.01320 0.75244 Z27 -0.55928 -0.00001 0.00000 0.00635 0.00662 -0.55266 X28 -9.39267 0.00000 0.00000 -0.00675 -0.00738 -9.40005 Y28 1.76223 0.00000 0.00000 -0.00623 -0.00556 1.75667 Z28 -2.67065 -0.00003 0.00000 0.00477 0.00502 -2.66563 X29 3.28787 -0.00004 0.00000 0.02604 0.02526 3.31313 Y29 7.32577 -0.00002 0.00000 -0.01397 -0.01296 7.31280 Z29 -3.88975 0.00009 0.00000 -0.00541 -0.00525 -3.89500 X30 3.10777 0.00000 0.00000 0.01132 0.01063 3.11841 Y30 8.84874 -0.00001 0.00000 -0.00169 -0.00092 8.84782 Z30 -0.90468 0.00000 0.00000 -0.01241 -0.01212 -0.91680 X31 0.33609 0.00007 0.00000 0.01706 0.01634 0.35243 Y31 7.62562 -0.00002 0.00000 -0.00171 -0.00088 7.62474 Z31 -2.31736 0.00000 0.00000 -0.02390 -0.02359 -2.34095 X32 6.59488 -0.00006 0.00000 0.00716 0.00651 6.60140 Y32 4.13320 0.00000 0.00000 -0.01864 -0.01771 4.11549 Z32 -2.13485 0.00008 0.00000 0.02206 0.02182 -2.11303 X33 5.83784 -0.00003 0.00000 -0.00979 -0.01028 5.82756 Y33 2.49969 0.00009 0.00000 -0.00064 0.00005 2.49974 Z33 0.70056 -0.00003 0.00000 0.02818 0.02785 0.72841 X34 6.46933 0.00001 0.00000 -0.00131 -0.00187 6.46746 Y34 5.79859 0.00000 0.00000 -0.00203 -0.00133 5.79726 Z34 0.77310 0.00001 0.00000 0.01228 0.01219 0.78529 X35 -0.45079 -0.00003 0.00000 -0.00325 -0.00380 -0.45459 Y35 -1.99633 0.00003 0.00000 0.00392 0.00476 -1.99157 Z35 -2.65747 -0.00002 0.00000 -0.00489 -0.00531 -2.66277 X36 1.03474 -0.00019 0.00000 -0.00289 -0.00329 1.03145 Y36 -4.58897 -0.00010 0.00000 0.00420 0.00488 -4.58409 Z36 -0.35794 0.00004 0.00000 -0.00333 -0.00401 -0.36195 X37 3.33082 0.00015 0.00000 -0.00235 -0.00281 3.32800 Y37 -4.01748 0.00007 0.00000 0.00333 0.00414 -4.01334 Z37 -1.40255 -0.00004 0.00000 -0.00298 -0.00371 -1.40627 X38 -2.01715 -0.00001 0.00000 -0.00138 -0.00194 -2.01909 Y38 0.05876 0.00000 0.00000 0.00349 0.00424 0.06299 Z38 -1.86569 -0.00002 0.00000 -0.00198 -0.00218 -1.86787 X39 -3.00699 0.00002 0.00000 -0.00370 -0.00435 -3.01133 Y39 -0.20057 0.00000 0.00000 0.00468 0.00559 -0.19498 Z39 -4.15347 0.00004 0.00000 -0.00127 -0.00144 -4.15491 X40 0.55790 -0.00003 0.00000 -0.00430 -0.00463 0.55326 Y40 -4.07741 -0.00001 0.00000 0.00596 0.00649 -4.07092 Z40 1.56600 -0.00001 0.00000 -0.00414 -0.00476 1.56124 X41 3.64158 0.00003 0.00000 -0.00122 -0.00175 3.63983 Y41 -4.60755 0.00000 0.00000 0.00228 0.00325 -4.60429 Z41 -3.34272 -0.00003 0.00000 -0.00262 -0.00342 -3.34614 X42 5.46778 0.00001 0.00000 -0.00260 -0.00303 5.46475 Y42 -2.80426 0.00001 0.00000 0.00264 0.00339 -2.80086 Z42 -0.18357 -0.00001 0.00000 -0.00227 -0.00300 -0.18658 X43 7.52842 0.00001 0.00000 -0.00280 -0.00330 7.52512 Y43 -2.06907 0.00000 0.00000 0.00402 0.00494 -2.06413 Z43 -1.67781 0.00002 0.00000 -0.00152 -0.00228 -1.68009 X44 5.63414 0.00002 0.00000 -0.00185 -0.00218 5.63195 Y44 -2.51871 0.00001 0.00000 -0.00144 -0.00089 -2.51959 Z44 2.44866 -0.00001 0.00000 -0.00200 -0.00271 2.44595 X45 9.67929 -0.00002 0.00000 -0.00227 -0.00275 9.67655 Y45 -1.04858 -0.00002 0.00000 0.00145 0.00232 -1.04626 Z45 -0.58425 0.00000 0.00000 -0.00051 -0.00128 -0.58553 X46 7.42729 0.00000 0.00000 -0.00327 -0.00386 7.42343 Y46 -2.30762 0.00000 0.00000 0.00693 0.00801 -2.29962 Z46 -3.71082 0.00002 0.00000 -0.00177 -0.00254 -3.71337 X47 7.78311 -0.00001 0.00000 -0.00115 -0.00145 7.78166 Y47 -1.49396 0.00000 0.00000 -0.00432 -0.00381 -1.49777 Z47 3.53659 -0.00003 0.00000 -0.00091 -0.00163 3.53495 X48 4.10967 0.00003 0.00000 -0.00174 -0.00201 4.10767 Y48 -3.16052 0.00001 0.00000 -0.00264 -0.00221 -3.16273 Z48 3.65562 -0.00002 0.00000 -0.00272 -0.00342 3.65220 X49 9.80886 -0.00001 0.00000 -0.00134 -0.00172 9.80715 Y49 -0.75640 0.00000 0.00000 -0.00286 -0.00219 -0.75859 Z49 2.02439 -0.00001 0.00000 -0.00019 -0.00094 2.02345 X50 11.25515 -0.00002 0.00000 -0.00241 -0.00296 11.25219 Y50 -0.48391 -0.00001 0.00000 0.00258 0.00358 -0.48033 Z50 -1.76277 0.00002 0.00000 0.00004 -0.00075 -1.76352 X51 7.89510 0.00000 0.00000 -0.00048 -0.00070 7.89440 Y51 -1.29192 0.00000 0.00000 -0.00773 -0.00737 -1.29930 Z51 5.57078 -0.00002 0.00000 -0.00068 -0.00139 5.56938 X52 11.49146 -0.00003 0.00000 -0.00077 -0.00113 11.49033 Y52 0.03246 -0.00001 0.00000 -0.00517 -0.00454 0.02793 Z52 2.88502 -0.00001 0.00000 0.00059 -0.00017 2.88486 X53 -0.15741 0.00007 0.00000 -0.00141 -0.00183 -0.15924 Y53 -5.99035 0.00005 0.00000 0.00311 0.00385 -5.98650 Z53 -1.24147 0.00007 0.00000 -0.00202 -0.00276 -1.24423 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.027853 0.001800 NO RMS Displacement 0.006802 0.001200 NO Predicted change in Energy=-1.243486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800685 -1.774454 -0.232258 2 8 0 -4.134629 -1.332409 -0.378328 3 6 0 -1.998693 -0.509993 0.098380 4 8 0 -2.978737 0.494847 0.232972 5 6 0 -0.417382 1.306358 -0.617381 6 8 0 0.936539 1.402671 -0.992879 7 6 0 -0.362060 1.516791 0.899835 8 8 0 0.822453 2.264730 1.100525 9 6 0 -0.225873 0.168565 1.592271 10 8 0 -1.305906 -0.721396 1.301184 11 6 0 -4.584746 -0.395159 1.814015 12 6 0 -5.282013 0.750760 -0.339585 13 6 0 -4.261613 -0.126131 0.349231 14 6 0 1.500099 2.401702 -0.156424 15 6 0 1.250712 3.796370 -0.718899 16 6 0 2.966647 2.100605 0.040149 17 1 0 -2.478774 -2.221060 -1.170785 18 1 0 -2.692799 -2.492584 0.586305 19 1 0 -1.016841 2.087794 -1.096363 20 1 0 -1.226502 2.069992 1.267417 21 1 0 0.717471 -0.274021 1.255379 22 1 0 -0.191300 0.280088 2.675746 23 1 0 -4.622066 0.546109 2.365706 24 1 0 -3.819621 -1.029210 2.264987 25 1 0 -5.553885 -0.891488 1.894528 26 1 0 -5.359105 1.712124 0.171064 27 1 0 -6.259910 0.266259 -0.323178 28 1 0 -4.975682 0.913139 -1.373654 29 1 0 1.753288 3.905296 -1.682503 30 1 0 1.643816 4.545940 -0.029691 31 1 0 0.183300 3.982350 -0.853409 32 1 0 3.490273 2.122807 -0.917409 33 1 0 3.075217 1.113225 0.485484 34 1 0 3.413105 2.845150 0.701732 35 8 0 -0.241294 -1.059621 -1.563908 36 6 0 0.540819 -2.552921 -0.495602 37 6 0 1.758140 -2.194085 -1.008334 38 6 0 -1.071205 -0.023065 -1.033613 39 8 0 -1.591511 -0.030468 -2.253562 40 1 0 0.283711 -2.390774 0.544161 41 1 0 1.927261 -2.396221 -2.061584 42 6 0 2.886107 -1.624583 -0.294098 43 6 0 3.979342 -1.153197 -1.034375 44 6 0 2.969103 -1.624273 1.107240 45 6 0 5.115370 -0.679076 -0.396865 46 1 0 3.929769 -1.163036 -2.117686 47 6 0 4.104231 -1.147761 1.742041 48 1 0 2.160122 -2.030311 1.702717 49 6 0 5.179045 -0.674078 0.992364 50 1 0 5.951484 -0.315254 -0.981702 51 1 0 4.159656 -1.157464 2.823907 52 1 0 6.067819 -0.308599 1.493240 53 1 0 -0.087181 -3.241325 -1.040992 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676396 0.1374533 0.1214878 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.1753680936 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.1234584422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000035 0.000207 Ang= -0.02 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32967675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 3307 330. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3075 795. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11018648 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009396 -0.000004400 0.000017176 2 8 -0.000011098 -0.000012218 -0.000022553 3 6 -0.000002841 0.000002881 0.000016518 4 8 0.000013065 0.000011881 -0.000000539 5 6 -0.000004225 0.000011117 -0.000037920 6 8 -0.000080037 0.000070509 0.000035579 7 6 0.000014382 -0.000003758 0.000011448 8 8 0.000073682 0.000009288 -0.000217052 9 6 -0.000006407 0.000008813 -0.000004980 10 8 -0.000001589 0.000004831 0.000009804 11 6 0.000009272 -0.000003761 0.000013771 12 6 -0.000018984 -0.000005323 0.000014019 13 6 -0.000007140 0.000007595 0.000003928 14 6 0.000012451 0.000045546 0.000016814 15 6 -0.000004961 -0.000114518 -0.000047646 16 6 -0.000040582 -0.000060967 -0.000072295 17 1 0.000004878 -0.000012957 -0.000017881 18 1 0.000003720 0.000001095 0.000000831 19 1 0.000028706 -0.000032448 0.000020380 20 1 0.000008589 -0.000007915 -0.000001736 21 1 0.000006225 -0.000014411 0.000006837 22 1 -0.000003305 -0.000000482 0.000007730 23 1 -0.000005490 0.000012582 0.000016049 24 1 -0.000000304 0.000010815 -0.000005332 25 1 -0.000005025 -0.000004542 -0.000000635 26 1 -0.000000112 -0.000010792 0.000001629 27 1 0.000016398 0.000008963 -0.000004823 28 1 -0.000001892 -0.000004680 -0.000005255 29 1 -0.000084687 -0.000018960 0.000172093 30 1 0.000012968 0.000007888 0.000000044 31 1 0.000123513 -0.000046682 0.000012147 32 1 -0.000099312 0.000004364 0.000140159 33 1 -0.000042192 0.000154028 -0.000067393 34 1 0.000022071 0.000014512 0.000016401 35 8 -0.000008379 -0.000013975 0.000009682 36 6 0.000088686 0.000038182 0.000067694 37 6 -0.000000562 0.000028234 -0.000009748 38 6 0.000008369 0.000010363 -0.000012326 39 8 0.000002260 -0.000008109 0.000002890 40 1 0.000026855 0.000001016 0.000000640 41 1 -0.000013553 0.000001908 0.000011601 42 6 0.000035810 -0.000004855 0.000015390 43 6 0.000025807 -0.000012673 -0.000017212 44 6 0.000001169 0.000007851 -0.000000242 45 6 0.000009418 -0.000006237 -0.000006352 46 1 0.000002642 0.000000660 -0.000008664 47 6 -0.000008094 -0.000006772 0.000005456 48 1 -0.000015150 -0.000005622 0.000010637 49 6 0.000011605 0.000009812 -0.000003713 50 1 0.000012426 0.000005300 -0.000011547 51 1 -0.000001705 0.000001354 0.000004545 52 1 0.000002243 0.000002248 -0.000002422 53 1 -0.000118979 -0.000076580 -0.000083629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217052 RMS 0.000040939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00015 0.00030 0.00052 0.00060 Eigenvalues --- 0.00100 0.00108 0.00132 0.00144 0.00180 Eigenvalues --- 0.00188 0.00220 0.00265 0.00287 0.00324 Eigenvalues --- 0.00407 0.00423 0.00543 0.00661 0.00707 Eigenvalues --- 0.00887 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01716 0.01943 0.02182 0.02420 Eigenvalues --- 0.02570 0.02578 0.02876 0.03040 0.03223 Eigenvalues --- 0.03277 0.03596 0.03697 0.04078 0.04444 Eigenvalues --- 0.04706 0.04771 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05622 0.05802 0.05846 0.05934 Eigenvalues --- 0.06176 0.06452 0.06569 0.06773 0.07025 Eigenvalues --- 0.07297 0.07376 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09241 0.09741 0.09931 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10710 0.11282 Eigenvalues --- 0.11556 0.11676 0.12166 0.12443 0.12654 Eigenvalues --- 0.13186 0.13549 0.13681 0.14944 0.15636 Eigenvalues --- 0.16422 0.16880 0.17092 0.17901 0.18356 Eigenvalues --- 0.18450 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21834 0.22070 0.22464 0.23274 0.24649 Eigenvalues --- 0.25255 0.26426 0.28034 0.30491 0.30877 Eigenvalues --- 0.32843 0.36599 0.37158 0.38471 0.41720 Eigenvalues --- 0.43047 0.45448 0.45570 0.45957 0.49847 Eigenvalues --- 0.51688 0.54341 0.55143 0.56206 0.58612 Eigenvalues --- 0.60891 0.61680 0.63092 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74383 0.74543 Eigenvalues --- 0.76271 0.78432 0.78849 0.79673 0.80195 Eigenvalues --- 0.80688 0.83124 0.83926 0.84156 0.84955 Eigenvalues --- 0.85685 0.86109 0.86291 0.88169 0.89256 Eigenvalues --- 0.89926 0.90157 0.91298 0.93931 0.94245 Eigenvalues --- 1.00639 1.02697 1.03410 1.10685 1.14104 Eigenvalues --- 1.26349 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48309 0.48195 -0.42674 0.27421 -0.27220 Y39 X39 Z38 Z36 Y37 1 0.22230 -0.19905 -0.18388 -0.15431 0.14444 RFO step: Lambda0=2.786475051D-09 Lambda=-1.70708558D-06. Linear search not attempted -- option 19 set. TrRot= -0.000021 0.000126 -0.000043 -0.000008 -0.000003 -0.000008 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28117 0.00001 0.00000 0.00132 0.00125 -5.27992 Y1 -3.06630 0.00000 0.00000 0.00023 0.00044 -3.06586 Z1 0.00154 0.00002 0.00000 0.00055 0.00049 0.00204 X2 -7.80307 -0.00001 0.00000 0.00069 0.00063 -7.80244 Y2 -2.26404 -0.00001 0.00000 -0.00116 -0.00091 -2.26495 Z2 -0.35166 -0.00002 0.00000 0.00183 0.00176 -0.34990 X3 -3.76334 0.00000 0.00000 0.00018 0.00015 -3.76319 Y3 -0.62458 0.00000 0.00000 0.00104 0.00122 -0.62335 Z3 0.36360 0.00002 0.00000 0.00001 -0.00004 0.36356 X4 -5.61446 0.00001 0.00000 -0.00079 -0.00079 -5.61526 Y4 1.29121 0.00001 0.00000 0.00018 0.00039 1.29160 Z4 0.42242 0.00000 0.00000 0.00044 0.00038 0.42280 X5 -0.78063 0.00000 0.00000 -0.00148 -0.00146 -0.78208 Y5 2.64403 0.00001 0.00000 0.00202 0.00216 2.64619 Z5 -1.35690 -0.00004 0.00000 -0.00122 -0.00127 -1.35817 X6 1.77510 -0.00008 0.00000 -0.00239 -0.00236 1.77274 Y6 2.74888 0.00007 0.00000 0.00336 0.00346 2.75234 Z6 -2.09175 0.00004 0.00000 -0.00334 -0.00338 -2.09513 X7 -0.66489 0.00001 0.00000 0.00051 0.00054 -0.66435 Y7 3.34338 0.00000 0.00000 0.00133 0.00146 3.34484 Z7 1.45148 0.00001 0.00000 -0.00117 -0.00121 1.45027 X8 1.57490 0.00007 0.00000 0.00053 0.00058 1.57548 Y8 4.78823 0.00001 0.00000 0.00136 0.00146 4.78969 Z8 1.67002 -0.00022 0.00000 -0.00272 -0.00276 1.66726 X9 -0.40225 -0.00001 0.00000 0.00137 0.00135 -0.40090 Y9 0.94859 0.00001 0.00000 0.00122 0.00135 0.94994 Z9 3.02171 0.00000 0.00000 -0.00151 -0.00156 3.02015 X10 -2.44525 0.00000 0.00000 0.00085 0.00081 -2.44444 Y10 -0.78131 0.00000 0.00000 0.00165 0.00182 -0.77949 Z10 2.66099 0.00001 0.00000 -0.00031 -0.00036 2.66063 X11 -8.63756 0.00001 0.00000 0.00124 0.00121 -8.63635 Y11 -0.06336 0.00000 0.00000 -0.00100 -0.00073 -0.06409 Z11 3.58343 0.00001 0.00000 0.00201 0.00194 3.58537 X12 -9.97126 -0.00002 0.00000 -0.00176 -0.00175 -9.97301 Y12 1.65892 -0.00001 0.00000 -0.00260 -0.00232 1.65660 Z12 -0.68776 0.00001 0.00000 0.00230 0.00222 -0.68554 X13 -8.03780 -0.00001 0.00000 -0.00008 -0.00010 -8.03789 Y13 0.14849 0.00001 0.00000 -0.00109 -0.00084 0.14765 Z13 0.77473 0.00000 0.00000 0.00168 0.00161 0.77634 X14 2.84614 0.00001 0.00000 -0.00078 -0.00072 2.84542 Y14 4.79334 0.00005 0.00000 0.00194 0.00202 4.79536 Z14 -0.72430 0.00002 0.00000 -0.00243 -0.00246 -0.72676 X15 2.37055 0.00000 0.00000 -0.00005 0.00005 2.37059 Y15 7.30151 -0.00011 0.00000 0.00209 0.00217 7.30368 Z15 -2.05880 -0.00005 0.00000 -0.00052 -0.00056 -2.05936 X16 5.61898 -0.00004 0.00000 -0.00123 -0.00119 5.61779 Y16 4.26596 -0.00006 0.00000 0.00079 0.00082 4.26678 Z16 -0.30541 -0.00007 0.00000 -0.00360 -0.00362 -0.30903 X17 -4.67974 0.00000 0.00000 0.00107 0.00099 -4.67875 Y17 -4.09375 -0.00001 0.00000 0.00073 0.00093 -4.09282 Z17 -1.67490 -0.00002 0.00000 0.00012 0.00006 -1.67484 X18 -5.07116 0.00000 0.00000 0.00282 0.00272 -5.06844 Y18 -4.25180 0.00000 0.00000 0.00021 0.00042 -4.25139 Z18 1.68275 0.00000 0.00000 0.00034 0.00028 1.68304 X19 -1.91707 0.00003 0.00000 -0.00289 -0.00284 -1.91991 Y19 4.01685 -0.00003 0.00000 0.00162 0.00178 4.01863 Z19 -2.40907 0.00002 0.00000 0.00014 0.00009 -2.40898 X20 -2.29578 0.00001 0.00000 0.00095 0.00099 -2.29479 Y20 4.45710 -0.00001 0.00000 0.00123 0.00139 4.45849 Z20 2.03773 0.00000 0.00000 0.00019 0.00013 2.03786 X21 1.37796 0.00001 0.00000 0.00088 0.00085 1.37880 Y21 0.04881 -0.00001 0.00000 0.00078 0.00088 0.04970 Z21 2.47039 0.00001 0.00000 -0.00247 -0.00251 2.46788 X22 -0.32892 0.00000 0.00000 0.00256 0.00254 -0.32638 Y22 1.37519 0.00000 0.00000 0.00116 0.00129 1.37648 Z22 5.03503 0.00001 0.00000 -0.00151 -0.00155 5.03348 X23 -8.70411 -0.00001 0.00000 -0.00174 -0.00175 -8.70586 Y23 1.81591 0.00001 0.00000 -0.00071 -0.00044 1.81546 Z23 4.43179 0.00002 0.00000 0.00152 0.00145 4.43324 X24 -7.18828 0.00000 0.00000 0.00353 0.00347 -7.18481 Y24 -1.16495 0.00001 0.00000 0.00176 0.00200 -1.16296 Z24 4.55223 -0.00001 0.00000 0.00188 0.00181 4.55404 X25 -10.46830 -0.00001 0.00000 0.00276 0.00271 -10.46559 Y25 -0.97922 0.00000 0.00000 -0.00408 -0.00379 -0.98301 Z25 3.84129 0.00000 0.00000 0.00284 0.00276 3.84406 X26 -10.11327 0.00000 0.00000 -0.00288 -0.00284 -10.11611 Y26 3.56775 -0.00001 0.00000 -0.00263 -0.00234 3.56541 Z26 0.07975 0.00000 0.00000 0.00209 0.00201 0.08176 X27 -11.81902 0.00002 0.00000 -0.00099 -0.00099 -11.82001 Y27 0.75244 0.00001 0.00000 -0.00395 -0.00364 0.74880 Z27 -0.55266 0.00000 0.00000 0.00319 0.00311 -0.54955 X28 -9.40005 0.00000 0.00000 -0.00277 -0.00276 -9.40280 Y28 1.75667 0.00000 0.00000 -0.00253 -0.00226 1.75441 Z28 -2.66563 -0.00001 0.00000 0.00201 0.00194 -2.66369 X29 3.31313 -0.00008 0.00000 -0.00048 -0.00037 3.31276 Y29 7.31280 -0.00002 0.00000 0.00279 0.00287 7.31567 Z29 -3.89500 0.00017 0.00000 0.00000 -0.00003 -3.89503 X30 3.11841 0.00001 0.00000 0.00029 0.00041 3.11882 Y30 8.84782 0.00001 0.00000 0.00150 0.00158 8.84940 Z30 -0.91680 0.00000 0.00000 0.00007 0.00003 -0.91677 X31 0.35243 0.00012 0.00000 0.00033 0.00044 0.35287 Y31 7.62474 -0.00005 0.00000 0.00186 0.00198 7.62672 Z31 -2.34095 0.00001 0.00000 -0.00040 -0.00044 -2.34139 X32 6.60140 -0.00010 0.00000 -0.00281 -0.00276 6.59864 Y32 4.11549 0.00000 0.00000 -0.00120 -0.00118 4.11431 Z32 -2.11303 0.00014 0.00000 -0.00371 -0.00373 -2.11675 X33 5.82756 -0.00004 0.00000 -0.00192 -0.00190 5.82566 Y33 2.49974 0.00015 0.00000 0.00170 0.00173 2.50147 Z33 0.72841 -0.00007 0.00000 -0.00269 -0.00271 0.72570 X34 6.46746 0.00002 0.00000 0.00059 0.00065 6.46812 Y34 5.79726 0.00001 0.00000 0.00094 0.00097 5.79823 Z34 0.78529 0.00002 0.00000 -0.00504 -0.00506 0.78023 X35 -0.45459 -0.00001 0.00000 0.00017 0.00012 -0.45447 Y35 -1.99157 -0.00001 0.00000 0.00185 0.00199 -1.98958 Z35 -2.66277 0.00001 0.00000 -0.00045 -0.00050 -2.66327 X36 1.03145 0.00009 0.00000 0.00058 0.00048 1.03194 Y36 -4.58409 0.00004 0.00000 0.00014 0.00025 -4.58384 Z36 -0.36195 0.00007 0.00000 -0.00394 -0.00398 -0.36593 X37 3.32800 0.00000 0.00000 0.00077 0.00069 3.32869 Y37 -4.01334 0.00003 0.00000 0.00155 0.00162 -4.01172 Z37 -1.40627 -0.00001 0.00000 -0.00258 -0.00261 -1.40887 X38 -2.01909 0.00001 0.00000 -0.00072 -0.00074 -2.01982 Y38 0.06299 0.00001 0.00000 0.00159 0.00175 0.06474 Z38 -1.86787 -0.00001 0.00000 -0.00069 -0.00074 -1.86861 X39 -3.01133 0.00000 0.00000 -0.00126 -0.00127 -3.01260 Y39 -0.19498 -0.00001 0.00000 0.00115 0.00133 -0.19365 Z39 -4.15491 0.00000 0.00000 -0.00024 -0.00029 -4.15520 X40 0.55326 0.00003 0.00000 0.00146 0.00137 0.55463 Y40 -4.07092 0.00000 0.00000 -0.00314 -0.00302 -4.07394 Z40 1.56124 0.00000 0.00000 -0.00281 -0.00285 1.55838 X41 3.63983 -0.00001 0.00000 0.00049 0.00041 3.64023 Y41 -4.60429 0.00000 0.00000 0.00502 0.00509 -4.59920 Z41 -3.34614 0.00001 0.00000 -0.00357 -0.00360 -3.34974 X42 5.46475 0.00004 0.00000 0.00106 0.00100 5.46575 Y42 -2.80086 0.00000 0.00000 -0.00131 -0.00127 -2.80213 Z42 -0.18658 0.00002 0.00000 0.00011 0.00009 -0.18649 X43 7.52512 0.00003 0.00000 0.00340 0.00335 7.52847 Y43 -2.06413 -0.00001 0.00000 -0.00279 -0.00279 -2.06692 Z43 -1.68009 -0.00002 0.00000 0.00237 0.00235 -1.67774 X44 5.63195 0.00000 0.00000 -0.00187 -0.00194 5.63001 Y44 -2.51959 0.00001 0.00000 -0.00132 -0.00129 -2.52088 Z44 2.44595 0.00000 0.00000 0.00037 0.00035 2.44630 X45 9.67655 0.00001 0.00000 0.00275 0.00272 9.67926 Y45 -1.04626 -0.00001 0.00000 -0.00394 -0.00397 -1.05023 Z45 -0.58553 -0.00001 0.00000 0.00488 0.00487 -0.58066 X46 7.42343 0.00000 0.00000 0.00565 0.00560 7.42903 Y46 -2.29962 0.00000 0.00000 -0.00280 -0.00279 -2.30241 Z46 -3.71337 -0.00001 0.00000 0.00221 0.00219 -3.71117 X47 7.78166 -0.00001 0.00000 -0.00260 -0.00266 7.77900 Y47 -1.49777 -0.00001 0.00000 -0.00239 -0.00239 -1.50016 Z47 3.53495 0.00001 0.00000 0.00280 0.00278 3.53774 X48 4.10767 -0.00002 0.00000 -0.00380 -0.00388 4.10378 Y48 -3.16273 -0.00001 0.00000 -0.00017 -0.00011 -3.16284 Z48 3.65220 0.00001 0.00000 -0.00127 -0.00130 3.65089 X49 9.80715 0.00001 0.00000 -0.00037 -0.00041 9.80674 Y49 -0.75859 0.00001 0.00000 -0.00352 -0.00355 -0.76214 Z49 2.02345 0.00000 0.00000 0.00504 0.00503 2.02848 X50 11.25219 0.00001 0.00000 0.00462 0.00460 11.25679 Y50 -0.48033 0.00001 0.00000 -0.00507 -0.00512 -0.48546 Z50 -1.76352 -0.00001 0.00000 0.00668 0.00668 -1.75685 X51 7.89440 0.00000 0.00000 -0.00497 -0.00503 7.88937 Y51 -1.29930 0.00000 0.00000 -0.00219 -0.00219 -1.30149 Z51 5.56938 0.00000 0.00000 0.00295 0.00293 5.57232 X52 11.49033 0.00000 0.00000 -0.00097 -0.00100 11.48933 Y52 0.02793 0.00000 0.00000 -0.00427 -0.00433 0.02360 Z52 2.88486 0.00000 0.00000 0.00697 0.00697 2.89182 X53 -0.15924 -0.00012 0.00000 -0.00110 -0.00121 -0.16045 Y53 -5.98650 -0.00008 0.00000 0.00252 0.00265 -5.98385 Z53 -1.24423 -0.00008 0.00000 -0.00716 -0.00721 -1.25144 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007208 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-8.412004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799721 -1.774698 -0.232924 2 8 0 -4.134066 -1.333568 -0.378156 3 6 0 -1.998514 -0.509851 0.098177 4 8 0 -2.979218 0.494296 0.233505 5 6 0 -0.418343 1.307711 -0.617168 6 8 0 0.935086 1.405257 -0.993652 7 6 0 -0.361996 1.516941 0.900160 8 8 0 0.822420 2.265044 1.100452 9 6 0 -0.225162 0.168311 1.591657 10 8 0 -1.305342 -0.721482 1.300732 11 6 0 -4.584027 -0.397530 1.814815 12 6 0 -5.283046 0.748628 -0.338093 13 6 0 -4.261630 -0.127670 0.349996 14 6 0 1.499354 2.403103 -0.156238 15 6 0 1.250146 3.798018 -0.716923 16 6 0 2.965706 2.101567 0.039485 17 1 0 -2.477878 -2.220446 -1.171898 18 1 0 -2.690941 -2.493268 0.585131 19 1 0 -1.018663 2.089043 -1.095022 20 1 0 -1.226290 2.069684 1.268756 21 1 0 0.717988 -0.274128 1.253991 22 1 0 -0.189976 0.279203 2.675194 23 1 0 -4.623059 0.543606 2.366782 24 1 0 -3.817603 -1.030265 2.265524 25 1 0 -5.552293 -0.895712 1.895317 26 1 0 -5.360868 1.709695 0.172977 27 1 0 -6.260466 0.263215 -0.321559 28 1 0 -4.977275 0.911679 -1.372221 29 1 0 1.752481 3.907895 -1.680154 30 1 0 1.643323 4.546920 -0.027020 31 1 0 0.182910 3.983791 -0.851279 32 1 0 3.488496 2.123338 -0.918231 33 1 0 3.074056 1.114382 0.484800 34 1 0 3.413023 2.845972 0.700738 35 8 0 -0.241043 -1.057842 -1.564615 36 6 0 0.541509 -2.552329 -0.499071 37 6 0 1.758878 -2.192367 -1.010805 38 6 0 -1.071574 -0.021827 -1.033883 39 8 0 -1.592161 -0.028882 -2.253624 40 1 0 0.284843 -2.392587 0.541192 41 1 0 1.927881 -2.392010 -2.064497 42 6 0 2.886913 -1.624757 -0.294996 43 6 0 3.981312 -1.153709 -1.033903 44 6 0 2.968354 -1.625239 1.106470 45 6 0 5.116925 -0.680525 -0.394876 46 1 0 3.932931 -1.162947 -2.117297 47 6 0 4.103024 -1.149614 1.742753 48 1 0 2.158416 -2.031026 1.700915 49 6 0 5.178945 -0.676079 0.994461 50 1 0 5.953972 -0.316952 -0.978620 51 1 0 4.157198 -1.159817 2.824698 52 1 0 6.067344 -0.311256 1.496513 53 1 0 -0.087272 -3.239088 -1.046411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674549 0.1374424 0.1214694 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0232427753 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9713441464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000001 -0.000067 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32927907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2791 1361. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 2883 533. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11018692 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002058 0.000005317 0.000010685 2 8 -0.000003905 -0.000000290 -0.000003394 3 6 0.000001878 -0.000003422 0.000001455 4 8 0.000006303 -0.000006162 0.000000148 5 6 -0.000003185 -0.000007301 0.000020419 6 8 0.000036219 -0.000030650 -0.000015734 7 6 -0.000002440 -0.000002098 0.000004017 8 8 -0.000031289 0.000009890 0.000049453 9 6 0.000000616 -0.000003177 0.000000185 10 8 0.000004925 -0.000006698 -0.000008401 11 6 -0.000007785 -0.000001026 0.000035039 12 6 -0.000000085 -0.000004782 0.000011883 13 6 -0.000002562 0.000004762 -0.000002474 14 6 -0.000003241 -0.000019012 -0.000008475 15 6 -0.000006574 0.000028340 0.000003817 16 6 0.000016502 -0.000003578 0.000002469 17 1 0.000002310 -0.000008628 -0.000010491 18 1 0.000001011 -0.000000010 0.000001079 19 1 -0.000014130 0.000014440 -0.000007962 20 1 0.000001232 -0.000000481 0.000002081 21 1 -0.000002811 0.000000170 -0.000003447 22 1 0.000001430 -0.000002298 -0.000002801 23 1 0.000003353 -0.000037132 -0.000011208 24 1 -0.000027413 0.000019888 -0.000013673 25 1 0.000033970 0.000018133 -0.000001281 26 1 0.000002259 -0.000002907 0.000002067 27 1 0.000003578 0.000003124 0.000000489 28 1 0.000002438 -0.000001542 -0.000005316 29 1 0.000019917 -0.000003353 -0.000034552 30 1 -0.000006444 0.000004932 0.000003325 31 1 -0.000024612 0.000013959 -0.000001586 32 1 0.000006591 -0.000000115 -0.000009951 33 1 -0.000002457 0.000004491 0.000015363 34 1 -0.000003889 -0.000010580 -0.000007314 35 8 -0.000011425 0.000017688 -0.000025063 36 6 -0.000157663 -0.000078884 0.000001915 37 6 0.000097599 0.000024855 -0.000027947 38 6 -0.000001759 -0.000002300 0.000028092 39 8 0.000000910 -0.000007463 -0.000008312 40 1 -0.000031620 -0.000004574 -0.000003480 41 1 0.000023406 0.000001252 -0.000018475 42 6 -0.000020882 0.000008441 -0.000022284 43 6 -0.000007496 -0.000002017 0.000008779 44 6 0.000008573 0.000000766 -0.000002964 45 6 -0.000003001 -0.000006144 -0.000001593 46 1 -0.000000456 -0.000000007 0.000010043 47 6 0.000003411 0.000007151 -0.000014156 48 1 0.000022139 0.000009255 -0.000010606 49 6 -0.000010080 -0.000000815 -0.000006929 50 1 -0.000013994 -0.000003178 0.000008554 51 1 0.000002726 0.000002122 -0.000010700 52 1 -0.000008018 -0.000000706 -0.000005211 53 1 0.000103860 0.000062353 0.000084425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157663 RMS 0.000023648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00007 0.00031 0.00059 0.00064 Eigenvalues --- 0.00103 0.00110 0.00134 0.00145 0.00180 Eigenvalues --- 0.00187 0.00220 0.00267 0.00288 0.00322 Eigenvalues --- 0.00406 0.00424 0.00556 0.00661 0.00708 Eigenvalues --- 0.00891 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.01956 0.02182 0.02421 Eigenvalues --- 0.02570 0.02578 0.02879 0.03040 0.03224 Eigenvalues --- 0.03277 0.03597 0.03697 0.04078 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05623 0.05802 0.05846 0.05935 Eigenvalues --- 0.06177 0.06452 0.06568 0.06773 0.07025 Eigenvalues --- 0.07298 0.07376 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09241 0.09741 0.09931 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10711 0.11283 Eigenvalues --- 0.11556 0.11677 0.12169 0.12444 0.12654 Eigenvalues --- 0.13186 0.13550 0.13682 0.14944 0.15636 Eigenvalues --- 0.16422 0.16881 0.17092 0.17901 0.18356 Eigenvalues --- 0.18450 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21835 0.22069 0.22464 0.23275 0.24649 Eigenvalues --- 0.25255 0.26426 0.28034 0.30491 0.30877 Eigenvalues --- 0.32843 0.36602 0.37158 0.38472 0.41719 Eigenvalues --- 0.43048 0.45448 0.45570 0.45957 0.49847 Eigenvalues --- 0.51688 0.54341 0.55143 0.56206 0.58612 Eigenvalues --- 0.60891 0.61680 0.63093 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74383 0.74543 Eigenvalues --- 0.76271 0.78433 0.78849 0.79674 0.80195 Eigenvalues --- 0.80688 0.83124 0.83925 0.84155 0.84956 Eigenvalues --- 0.85685 0.86109 0.86291 0.88169 0.89256 Eigenvalues --- 0.89926 0.90157 0.91298 0.93931 0.94245 Eigenvalues --- 1.00640 1.02697 1.03411 1.10685 1.14104 Eigenvalues --- 1.26351 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48309 0.48195 -0.42672 0.27423 -0.27221 Y39 X39 Z38 Z36 Y37 1 0.22230 -0.19906 -0.18387 -0.15432 0.14444 RFO step: Lambda0=3.325206777D-11 Lambda=-8.84328768D-07. Linear search not attempted -- option 19 set. TrRot= -0.000360 0.000320 -0.000336 0.000013 -0.000004 0.000013 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27992 0.00000 0.00000 0.00129 0.00101 -5.27891 Y1 -3.06586 0.00001 0.00000 -0.00036 -0.00018 -3.06604 Z1 0.00204 0.00001 0.00000 -0.00216 -0.00251 -0.00047 X2 -7.80244 0.00000 0.00000 0.00016 -0.00014 -7.80258 Y2 -2.26495 0.00000 0.00000 -0.00158 -0.00146 -2.26641 Z2 -0.34990 0.00000 0.00000 0.00357 0.00320 -0.34670 X3 -3.76319 0.00000 0.00000 0.00060 0.00025 -3.76294 Y3 -0.62335 0.00000 0.00000 0.00012 0.00034 -0.62301 Z3 0.36356 0.00000 0.00000 -0.00281 -0.00316 0.36040 X4 -5.61526 0.00001 0.00000 -0.00012 -0.00051 -5.61577 Y4 1.29160 -0.00001 0.00000 -0.00084 -0.00067 1.29093 Z4 0.42280 0.00000 0.00000 -0.00086 -0.00122 0.42158 X5 -0.78208 0.00000 0.00000 -0.00001 -0.00043 -0.78251 Y5 2.64619 -0.00001 0.00000 0.00093 0.00123 2.64742 Z5 -1.35817 0.00002 0.00000 -0.00352 -0.00386 -1.36202 X6 1.77274 0.00004 0.00000 0.00189 0.00146 1.77421 Y6 2.75234 -0.00003 0.00000 -0.00235 -0.00198 2.75036 Z6 -2.09513 -0.00002 0.00000 0.00174 0.00141 -2.09372 X7 -0.66435 0.00000 0.00000 -0.00402 -0.00447 -0.66882 Y7 3.34484 0.00000 0.00000 0.00282 0.00312 3.34797 Z7 1.45027 0.00000 0.00000 -0.00417 -0.00451 1.44576 X8 1.57548 -0.00003 0.00000 -0.00771 -0.00820 1.56728 Y8 4.78969 0.00001 0.00000 0.00845 0.00881 4.79850 Z8 1.66726 0.00005 0.00000 -0.00357 -0.00391 1.66336 X9 -0.40090 0.00000 0.00000 -0.00025 -0.00065 -0.40155 Y9 0.94994 0.00000 0.00000 0.00346 0.00376 0.95370 Z9 3.02015 0.00000 0.00000 -0.00355 -0.00389 3.01627 X10 -2.44444 0.00000 0.00000 0.00252 0.00217 -2.44227 Y10 -0.77949 -0.00001 0.00000 0.00001 0.00027 -0.77922 Z10 2.66063 -0.00001 0.00000 -0.00389 -0.00423 2.65640 X11 -8.63635 -0.00001 0.00000 0.00766 0.00729 -8.62906 Y11 -0.06409 0.00000 0.00000 -0.00298 -0.00288 -0.06698 Z11 3.58537 0.00004 0.00000 0.00580 0.00544 3.59081 X12 -9.97301 0.00000 0.00000 -0.00249 -0.00289 -9.97590 Y12 1.65660 0.00000 0.00000 -0.00261 -0.00255 1.65405 Z12 -0.68554 0.00001 0.00000 0.00927 0.00890 -0.67663 X13 -8.03789 0.00000 0.00000 0.00136 0.00099 -8.03690 Y13 0.14765 0.00000 0.00000 -0.00203 -0.00191 0.14574 Z13 0.77634 0.00000 0.00000 0.00452 0.00416 0.78049 X14 2.84542 0.00000 0.00000 0.00022 -0.00026 2.84516 Y14 4.79536 -0.00002 0.00000 -0.00016 0.00023 4.79559 Z14 -0.72676 -0.00001 0.00000 -0.00020 -0.00052 -0.72729 X15 2.37059 -0.00001 0.00000 0.00789 0.00735 2.37795 Y15 7.30368 0.00003 0.00000 -0.00275 -0.00236 7.30132 Z15 -2.05936 0.00000 0.00000 -0.00857 -0.00890 -2.06826 X16 5.61779 0.00002 0.00000 -0.00154 -0.00201 5.61579 Y16 4.26678 0.00000 0.00000 -0.00316 -0.00270 4.26408 Z16 -0.30903 0.00000 0.00000 0.00948 0.00917 -0.29987 X17 -4.67875 0.00000 0.00000 -0.00140 -0.00164 -4.68039 Y17 -4.09282 -0.00001 0.00000 0.00176 0.00196 -4.09085 Z17 -1.67484 -0.00001 0.00000 -0.00431 -0.00466 -1.67950 X18 -5.06844 0.00000 0.00000 0.00509 0.00483 -5.06361 Y18 -4.25139 0.00000 0.00000 -0.00192 -0.00173 -4.25312 Z18 1.68304 0.00000 0.00000 -0.00381 -0.00417 1.67887 X19 -1.91991 -0.00001 0.00000 0.00353 0.00307 -1.91683 Y19 4.01863 0.00001 0.00000 0.00152 0.00179 4.02041 Z19 -2.40898 -0.00001 0.00000 -0.00687 -0.00721 -2.41619 X20 -2.29479 0.00000 0.00000 -0.00675 -0.00724 -2.30202 Y20 4.45849 0.00000 0.00000 -0.00045 -0.00019 4.45830 Z20 2.03786 0.00000 0.00000 -0.00571 -0.00606 2.03180 X21 1.37880 0.00000 0.00000 0.00114 0.00077 1.37958 Y21 0.04970 0.00000 0.00000 0.00588 0.00623 0.05593 Z21 2.46788 0.00000 0.00000 -0.00308 -0.00341 2.46447 X22 -0.32638 0.00000 0.00000 -0.00132 -0.00173 -0.32811 Y22 1.37648 0.00000 0.00000 0.00392 0.00423 1.38071 Z22 5.03348 0.00000 0.00000 -0.00363 -0.00397 5.02951 X23 -8.70586 0.00000 0.00000 0.00963 0.00921 -8.69665 Y23 1.81546 -0.00004 0.00000 -0.00358 -0.00348 1.81198 Z23 4.43324 -0.00001 0.00000 0.00636 0.00599 4.43923 X24 -7.18481 -0.00003 0.00000 0.00945 0.00911 -7.17570 Y24 -1.16296 0.00002 0.00000 -0.00314 -0.00300 -1.16596 Z24 4.55404 -0.00001 0.00000 0.00229 0.00193 4.55597 X25 -10.46559 0.00003 0.00000 0.00853 0.00818 -10.45741 Y25 -0.98301 0.00002 0.00000 -0.00286 -0.00281 -0.98582 Z25 3.84406 0.00000 0.00000 0.00969 0.00932 3.85338 X26 -10.11611 0.00000 0.00000 -0.00187 -0.00232 -10.11844 Y26 3.56541 0.00000 0.00000 -0.00314 -0.00308 3.56233 Z26 0.08176 0.00000 0.00000 0.01025 0.00988 0.09164 X27 -11.82001 0.00000 0.00000 -0.00153 -0.00191 -11.82192 Y27 0.74880 0.00000 0.00000 -0.00366 -0.00364 0.74516 Z27 -0.54955 0.00000 0.00000 0.01306 0.01268 -0.53686 X28 -9.40280 0.00000 0.00000 -0.00694 -0.00734 -9.41014 Y28 1.75441 0.00000 0.00000 -0.00145 -0.00137 1.75304 Z28 -2.66369 -0.00001 0.00000 0.00808 0.00771 -2.65598 X29 3.31276 0.00002 0.00000 0.01616 0.01562 3.32838 Y29 7.31567 0.00000 0.00000 -0.00816 -0.00776 7.30791 Z29 -3.89503 -0.00003 0.00000 -0.00476 -0.00509 -3.90012 X30 3.11882 -0.00001 0.00000 0.00423 0.00364 3.12247 Y30 8.84940 0.00000 0.00000 -0.00062 -0.00022 8.84918 Z30 -0.91677 0.00000 0.00000 -0.00904 -0.00936 -0.92613 X31 0.35287 -0.00002 0.00000 0.00919 0.00864 0.36151 Y31 7.62672 0.00001 0.00000 -0.00146 -0.00113 7.62559 Z31 -2.34139 0.00000 0.00000 -0.01807 -0.01840 -2.35980 X32 6.59864 0.00001 0.00000 0.00288 0.00242 6.60106 Y32 4.11431 0.00000 0.00000 -0.01427 -0.01378 4.10053 Z32 -2.11675 -0.00001 0.00000 0.01254 0.01222 -2.10453 X33 5.82566 0.00000 0.00000 -0.00730 -0.00773 5.81793 Y33 2.50147 0.00000 0.00000 0.00171 0.00218 2.50365 Z33 0.72570 0.00002 0.00000 0.01936 0.01905 0.74475 X34 6.46812 0.00000 0.00000 -0.00153 -0.00204 6.46607 Y34 5.79823 -0.00001 0.00000 0.00083 0.00132 5.79954 Z34 0.78023 -0.00001 0.00000 0.00377 0.00346 0.78369 X35 -0.45447 -0.00001 0.00000 -0.00224 -0.00254 -0.45701 Y35 -1.98958 0.00002 0.00000 0.00217 0.00248 -1.98710 Z35 -2.66327 -0.00003 0.00000 -0.00663 -0.00696 -2.67024 X36 1.03194 -0.00016 0.00000 -0.00133 -0.00157 1.03036 Y36 -4.58384 -0.00008 0.00000 0.00256 0.00291 -4.58093 Z36 -0.36593 0.00000 0.00000 -0.00610 -0.00643 -0.37236 X37 3.32869 0.00010 0.00000 0.00026 0.00001 3.32870 Y37 -4.01172 0.00002 0.00000 0.00257 0.00297 -4.00874 Z37 -1.40887 -0.00003 0.00000 -0.00354 -0.00386 -1.41274 X38 -2.01982 0.00000 0.00000 -0.00109 -0.00145 -2.02127 Y38 0.06474 0.00000 0.00000 0.00135 0.00162 0.06636 Z38 -1.86861 0.00003 0.00000 -0.00370 -0.00405 -1.87265 X39 -3.01260 0.00000 0.00000 -0.00287 -0.00321 -3.01581 Y39 -0.19365 -0.00001 0.00000 0.00259 0.00284 -0.19081 Z39 -4.15520 -0.00001 0.00000 -0.00339 -0.00374 -4.15894 X40 0.55463 -0.00003 0.00000 -0.00503 -0.00529 0.54934 Y40 -4.07394 0.00000 0.00000 0.00342 0.00376 -4.07018 Z40 1.55838 0.00000 0.00000 -0.00721 -0.00755 1.55084 X41 3.64023 0.00002 0.00000 0.00327 0.00304 3.64327 Y41 -4.59920 0.00000 0.00000 0.00207 0.00249 -4.59672 Z41 -3.34974 -0.00002 0.00000 -0.00302 -0.00335 -3.35309 X42 5.46575 -0.00002 0.00000 -0.00134 -0.00163 5.46412 Y42 -2.80213 0.00001 0.00000 0.00231 0.00277 -2.79936 Z42 -0.18649 -0.00002 0.00000 -0.00092 -0.00124 -0.18773 X43 7.52847 -0.00001 0.00000 0.00057 0.00026 7.52874 Y43 -2.06692 0.00000 0.00000 0.00252 0.00303 -2.06388 Z43 -1.67774 0.00001 0.00000 0.00190 0.00159 -1.67616 X44 5.63001 0.00001 0.00000 -0.00373 -0.00403 5.62598 Y44 -2.52088 0.00000 0.00000 -0.00022 0.00025 -2.52063 Z44 2.44630 0.00000 0.00000 -0.00050 -0.00081 2.44548 X45 9.67926 0.00000 0.00000 -0.00010 -0.00043 9.67883 Y45 -1.05023 -0.00001 0.00000 0.00053 0.00110 -1.04913 Z45 -0.58066 0.00000 0.00000 0.00499 0.00469 -0.57597 X46 7.42903 0.00000 0.00000 0.00277 0.00249 7.43152 Y46 -2.30241 0.00000 0.00000 0.00390 0.00441 -2.29800 Z46 -3.71117 0.00001 0.00000 0.00164 0.00133 -3.70984 X47 7.77900 0.00000 0.00000 -0.00445 -0.00479 7.77422 Y47 -1.50016 0.00001 0.00000 -0.00210 -0.00158 -1.50173 Z47 3.53774 -0.00001 0.00000 0.00261 0.00230 3.54004 X48 4.10378 0.00002 0.00000 -0.00501 -0.00530 4.09849 Y48 -3.16284 0.00001 0.00000 -0.00095 -0.00052 -3.16336 Z48 3.65089 -0.00001 0.00000 -0.00261 -0.00293 3.64797 X49 9.80674 -0.00001 0.00000 -0.00264 -0.00299 9.80375 Y49 -0.76214 0.00000 0.00000 -0.00166 -0.00109 -0.76322 Z49 2.02848 -0.00001 0.00000 0.00533 0.00503 2.03351 X50 11.25679 -0.00001 0.00000 0.00149 0.00115 11.25794 Y50 -0.48546 0.00000 0.00000 0.00053 0.00114 -0.48432 Z50 -1.75685 0.00001 0.00000 0.00717 0.00687 -1.74997 X51 7.88937 0.00000 0.00000 -0.00639 -0.00674 7.88264 Y51 -1.30149 0.00000 0.00000 -0.00407 -0.00354 -1.30503 Z51 5.57232 -0.00001 0.00000 0.00290 0.00259 5.57491 X52 11.48933 -0.00001 0.00000 -0.00313 -0.00350 11.48583 Y52 0.02360 0.00000 0.00000 -0.00330 -0.00268 0.02092 Z52 2.89182 -0.00001 0.00000 0.00777 0.00747 2.89930 X53 -0.16045 0.00010 0.00000 0.00218 0.00198 -0.15847 Y53 -5.98385 0.00006 0.00000 0.00075 0.00107 -5.98278 Z53 -1.25144 0.00008 0.00000 -0.00613 -0.00647 -1.25791 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.019045 0.001800 NO RMS Displacement 0.005172 0.001200 NO Predicted change in Energy=-4.536121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799200 -1.774352 -0.234467 2 8 0 -4.134069 -1.333916 -0.376700 3 6 0 -1.998144 -0.509436 0.096643 4 8 0 -2.979055 0.494235 0.233143 5 6 0 -0.417943 1.308482 -0.618548 6 8 0 0.936508 1.403852 -0.992380 7 6 0 -0.363734 1.518374 0.898588 8 8 0 0.818855 2.269145 1.099720 9 6 0 -0.225172 0.169855 1.590141 10 8 0 -1.304033 -0.721469 1.298601 11 6 0 -4.579973 -0.399179 1.817591 12 6 0 -5.284097 0.747610 -0.333245 13 6 0 -4.260812 -0.128456 0.352212 14 6 0 1.500047 2.402658 -0.155607 15 6 0 1.255182 3.796865 -0.720509 16 6 0 2.965388 2.098691 0.045014 17 1 0 -2.478821 -2.218697 -1.174552 18 1 0 -2.688563 -2.493861 0.582471 19 1 0 -1.016231 2.090529 -1.097960 20 1 0 -1.229384 2.069549 1.266281 21 1 0 0.718650 -0.271424 1.252788 22 1 0 -0.190566 0.280735 2.673688 23 1 0 -4.617817 0.541487 2.370041 24 1 0 -3.812722 -1.032042 2.266324 25 1 0 -5.547882 -0.897364 1.899996 26 1 0 -5.361438 1.708236 0.178534 27 1 0 -6.261102 0.261602 -0.314923 28 1 0 -4.980612 0.911531 -1.367896 29 1 0 1.761937 3.903815 -1.681979 30 1 0 1.646531 4.546678 -0.030547 31 1 0 0.188690 3.984074 -0.859778 32 1 0 3.490549 2.114578 -0.911691 33 1 0 3.070477 1.113387 0.495559 34 1 0 3.412829 2.845284 0.703678 35 8 0 -0.242207 -1.056053 -1.568117 36 6 0 0.540520 -2.550753 -0.502598 37 6 0 1.758810 -2.191029 -1.012856 38 6 0 -1.071970 -0.020613 -1.035675 39 8 0 -1.593459 -0.026649 -2.255204 40 1 0 0.281893 -2.390696 0.537149 41 1 0 1.929404 -2.390743 -2.066339 42 6 0 2.886067 -1.624072 -0.295516 43 6 0 3.981579 -1.153093 -1.032775 44 6 0 2.966196 -1.626254 1.106028 45 6 0 5.116896 -0.681483 -0.392082 46 1 0 3.934403 -1.161325 -2.116224 47 6 0 4.100541 -1.152146 1.743992 48 1 0 2.155496 -2.032302 1.699198 49 6 0 5.177525 -0.678548 0.997309 50 1 0 5.954864 -0.318047 -0.974562 51 1 0 4.153651 -1.163666 2.825973 52 1 0 6.065706 -0.315001 1.500663 53 1 0 -0.086503 -3.238222 -1.050235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3673745 0.1374640 0.1215043 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.1426339399 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0907180828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000125 0.000020 0.000076 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= 32947788. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1842 87. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3203 540. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11018644 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008898 -0.000011026 0.000018194 2 8 -0.000036774 -0.000021127 -0.000033773 3 6 0.000016201 0.000010753 0.000003749 4 8 0.000030839 0.000026020 0.000005138 5 6 -0.000002798 0.000002521 -0.000019930 6 8 -0.000042974 0.000032216 0.000021300 7 6 0.000002816 -0.000001430 0.000008864 8 8 0.000030042 -0.000018975 -0.000106447 9 6 -0.000004200 0.000005531 -0.000002585 10 8 0.000015872 0.000012602 0.000014711 11 6 0.000017322 -0.000005047 -0.000051859 12 6 0.000010679 -0.000021717 -0.000012317 13 6 -0.000003199 0.000004989 0.000015045 14 6 0.000004509 0.000020962 0.000003463 15 6 -0.000007473 -0.000050631 -0.000024140 16 6 -0.000003124 -0.000028559 -0.000037769 17 1 0.000016254 -0.000031660 -0.000032806 18 1 0.000011749 -0.000010191 0.000014308 19 1 0.000016374 -0.000018369 0.000011202 20 1 0.000009581 -0.000008143 -0.000003153 21 1 -0.000008267 0.000001161 0.000004091 22 1 -0.000002839 0.000001595 0.000004225 23 1 -0.000004448 0.000086458 0.000042413 24 1 0.000049987 -0.000032878 0.000021115 25 1 -0.000069990 -0.000031700 -0.000000024 26 1 -0.000003026 0.000053236 0.000025568 27 1 -0.000044865 -0.000015448 -0.000003215 28 1 0.000006781 -0.000008767 -0.000011815 29 1 -0.000044381 -0.000001944 0.000080395 30 1 0.000004973 0.000003683 -0.000004612 31 1 0.000060594 -0.000028008 0.000009600 32 1 -0.000054249 0.000011007 0.000082483 33 1 -0.000014368 0.000077018 -0.000036417 34 1 0.000011857 -0.000001129 0.000005675 35 8 0.000008961 -0.000025329 0.000043919 36 6 0.000214890 0.000100822 0.000009915 37 6 -0.000113016 -0.000009112 0.000051607 38 6 -0.000008148 -0.000008693 -0.000043125 39 8 -0.000008832 0.000010573 0.000026680 40 1 0.000045004 -0.000000816 -0.000004873 41 1 -0.000022768 -0.000004549 0.000013906 42 6 0.000034656 -0.000000429 0.000020484 43 6 0.000006270 -0.000003049 0.000000803 44 6 0.000006193 0.000007266 -0.000003266 45 6 -0.000001395 0.000000526 -0.000002440 46 1 -0.000003305 0.000003469 0.000003586 47 6 0.000002840 0.000001195 -0.000005510 48 1 0.000000722 0.000002109 -0.000004140 49 6 -0.000001342 0.000003701 -0.000007043 50 1 -0.000007573 0.000002083 -0.000000445 51 1 0.000002556 0.000001653 -0.000007462 52 1 -0.000003757 0.000001076 -0.000007193 53 1 -0.000130308 -0.000085500 -0.000096082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214890 RMS 0.000036180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00010 0.00033 0.00060 0.00062 Eigenvalues --- 0.00102 0.00110 0.00134 0.00144 0.00179 Eigenvalues --- 0.00187 0.00220 0.00267 0.00288 0.00321 Eigenvalues --- 0.00406 0.00424 0.00559 0.00661 0.00708 Eigenvalues --- 0.00891 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.01956 0.02182 0.02421 Eigenvalues --- 0.02570 0.02578 0.02879 0.03040 0.03224 Eigenvalues --- 0.03277 0.03597 0.03697 0.04078 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05623 0.05802 0.05846 0.05935 Eigenvalues --- 0.06177 0.06452 0.06568 0.06773 0.07025 Eigenvalues --- 0.07298 0.07376 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09241 0.09741 0.09931 0.10110 Eigenvalues --- 0.10290 0.10528 0.10559 0.10711 0.11283 Eigenvalues --- 0.11556 0.11677 0.12170 0.12444 0.12654 Eigenvalues --- 0.13186 0.13550 0.13682 0.14944 0.15636 Eigenvalues --- 0.16422 0.16881 0.17092 0.17902 0.18355 Eigenvalues --- 0.18450 0.19390 0.20590 0.20694 0.20894 Eigenvalues --- 0.21836 0.22069 0.22464 0.23275 0.24650 Eigenvalues --- 0.25254 0.26426 0.28034 0.30491 0.30876 Eigenvalues --- 0.32843 0.36603 0.37158 0.38472 0.41719 Eigenvalues --- 0.43048 0.45448 0.45569 0.45957 0.49846 Eigenvalues --- 0.51687 0.54341 0.55143 0.56207 0.58612 Eigenvalues --- 0.60891 0.61681 0.63093 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74543 Eigenvalues --- 0.76271 0.78434 0.78849 0.79674 0.80195 Eigenvalues --- 0.80688 0.83122 0.83926 0.84155 0.84957 Eigenvalues --- 0.85685 0.86110 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91298 0.93932 0.94245 Eigenvalues --- 1.00640 1.02697 1.03412 1.10685 1.14104 Eigenvalues --- 1.26351 1.30311 1.31303 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48307 0.48193 -0.42669 0.27425 -0.27222 Y39 X39 Z38 Z36 Y37 1 0.22233 -0.19908 -0.18388 -0.15436 0.14446 RFO step: Lambda0=6.965433785D-11 Lambda=-1.34339453D-06. Linear search not attempted -- option 19 set. TrRot= 0.000137 -0.000164 0.000219 -0.000001 0.000030 -0.000001 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27891 0.00001 0.00000 -0.00078 -0.00065 -5.27956 Y1 -3.06604 -0.00001 0.00000 0.00003 -0.00012 -3.06616 Z1 -0.00047 0.00002 0.00000 0.00243 0.00280 0.00233 X2 -7.80258 -0.00004 0.00000 -0.00004 0.00009 -7.80249 Y2 -2.26641 -0.00002 0.00000 0.00080 0.00065 -2.26576 Z2 -0.34670 -0.00003 0.00000 -0.00213 -0.00168 -0.34838 X3 -3.76294 0.00002 0.00000 -0.00042 -0.00027 -3.76321 Y3 -0.62301 0.00001 0.00000 -0.00010 -0.00026 -0.62327 Z3 0.36040 0.00000 0.00000 0.00230 0.00263 0.36303 X4 -5.61577 0.00003 0.00000 0.00000 0.00015 -5.61562 Y4 1.29093 0.00003 0.00000 0.00053 0.00038 1.29131 Z4 0.42158 0.00001 0.00000 0.00054 0.00093 0.42251 X5 -0.78251 0.00000 0.00000 0.00058 0.00068 -0.78183 Y5 2.64742 0.00000 0.00000 -0.00135 -0.00152 2.64590 Z5 -1.36202 -0.00002 0.00000 0.00205 0.00229 -1.35973 X6 1.77421 -0.00004 0.00000 0.00047 0.00055 1.77476 Y6 2.75036 0.00003 0.00000 -0.00100 -0.00116 2.74920 Z6 -2.09372 0.00002 0.00000 0.00190 0.00207 -2.09166 X7 -0.66882 0.00000 0.00000 0.00042 0.00061 -0.66821 Y7 3.34797 0.00000 0.00000 -0.00082 -0.00098 3.34698 Z7 1.44576 0.00001 0.00000 0.00200 0.00224 1.44800 X8 1.56728 0.00003 0.00000 0.00116 0.00136 1.56863 Y8 4.79850 -0.00002 0.00000 -0.00209 -0.00226 4.79624 Z8 1.66336 -0.00011 0.00000 0.00215 0.00232 1.66567 X9 -0.40155 0.00000 0.00000 -0.00109 -0.00087 -0.40242 Y9 0.95370 0.00001 0.00000 -0.00028 -0.00044 0.95327 Z9 3.01627 0.00000 0.00000 0.00302 0.00325 3.01952 X10 -2.44227 0.00002 0.00000 -0.00165 -0.00143 -2.44371 Y10 -0.77922 0.00001 0.00000 0.00049 0.00033 -0.77889 Z10 2.65640 0.00001 0.00000 0.00298 0.00327 2.65968 X11 -8.62906 0.00002 0.00000 -0.00533 -0.00509 -8.63415 Y11 -0.06698 -0.00001 0.00000 0.00247 0.00232 -0.06465 Z11 3.59081 -0.00005 0.00000 -0.00385 -0.00338 3.58743 X12 -9.97590 0.00001 0.00000 0.00148 0.00159 -9.97430 Y12 1.65405 -0.00002 0.00000 0.00133 0.00119 1.65524 Z12 -0.67663 -0.00001 0.00000 -0.00654 -0.00603 -0.68266 X13 -8.03690 0.00000 0.00000 -0.00102 -0.00086 -8.03776 Y13 0.14574 0.00000 0.00000 0.00131 0.00116 0.14690 Z13 0.78049 0.00002 0.00000 -0.00305 -0.00259 0.77790 X14 2.84516 0.00000 0.00000 0.00016 0.00028 2.84544 Y14 4.79559 0.00002 0.00000 -0.00082 -0.00099 4.79460 Z14 -0.72729 0.00000 0.00000 0.00195 0.00208 -0.72520 X15 2.37795 -0.00001 0.00000 -0.00147 -0.00138 2.37656 Y15 7.30132 -0.00005 0.00000 -0.00100 -0.00116 7.30015 Z15 -2.06826 -0.00002 0.00000 0.00263 0.00278 -2.06548 X16 5.61579 0.00000 0.00000 0.00039 0.00052 5.61631 Y16 4.26408 -0.00003 0.00000 0.00077 0.00059 4.26468 Z16 -0.29987 -0.00004 0.00000 0.00135 0.00140 -0.29847 X17 -4.68039 0.00002 0.00000 0.00128 0.00136 -4.67903 Y17 -4.09085 -0.00003 0.00000 -0.00220 -0.00236 -4.09321 Z17 -1.67950 -0.00003 0.00000 0.00427 0.00463 -1.67487 X18 -5.06361 0.00001 0.00000 -0.00346 -0.00328 -5.06689 Y18 -4.25312 -0.00001 0.00000 0.00175 0.00160 -4.25152 Z18 1.67887 0.00001 0.00000 0.00411 0.00448 1.68335 X19 -1.91683 0.00002 0.00000 0.00041 0.00048 -1.91635 Y19 4.02041 -0.00002 0.00000 -0.00173 -0.00189 4.01853 Z19 -2.41619 0.00001 0.00000 0.00189 0.00216 -2.41403 X20 -2.30202 0.00001 0.00000 0.00081 0.00102 -2.30101 Y20 4.45830 -0.00001 0.00000 0.00011 -0.00004 4.45826 Z20 2.03180 0.00000 0.00000 0.00127 0.00155 2.03336 X21 1.37958 -0.00001 0.00000 -0.00121 -0.00100 1.37858 Y21 0.05593 0.00000 0.00000 -0.00123 -0.00139 0.05454 Z21 2.46447 0.00000 0.00000 0.00420 0.00438 2.46885 X22 -0.32811 0.00000 0.00000 -0.00178 -0.00149 -0.32960 Y22 1.38071 0.00000 0.00000 0.00065 0.00049 1.38120 Z22 5.02951 0.00000 0.00000 0.00287 0.00310 5.03261 X23 -8.69665 0.00000 0.00000 -0.00768 -0.00741 -8.70406 Y23 1.81198 0.00009 0.00000 0.00317 0.00303 1.81501 Z23 4.43923 0.00004 0.00000 -0.00459 -0.00411 4.43512 X24 -7.17570 0.00005 0.00000 -0.00593 -0.00566 -7.18137 Y24 -1.16596 -0.00003 0.00000 0.00354 0.00339 -1.16257 Z24 4.55597 0.00002 0.00000 -0.00112 -0.00068 4.55529 X25 -10.45741 -0.00007 0.00000 -0.00558 -0.00533 -10.46274 Y25 -0.98582 -0.00003 0.00000 0.00150 0.00136 -0.98446 Z25 3.85338 0.00000 0.00000 -0.00643 -0.00590 3.84748 X26 -10.11844 0.00000 0.00000 0.00084 0.00099 -10.11745 Y26 3.56233 0.00005 0.00000 0.00183 0.00169 3.56401 Z26 0.09164 0.00003 0.00000 -0.00736 -0.00683 0.08480 X27 -11.82192 -0.00004 0.00000 0.00084 0.00096 -11.82096 Y27 0.74516 -0.00002 0.00000 0.00190 0.00176 0.74693 Z27 -0.53686 0.00000 0.00000 -0.00912 -0.00855 -0.54541 X28 -9.41014 0.00001 0.00000 0.00457 0.00463 -9.40550 Y28 1.75304 -0.00001 0.00000 0.00027 0.00013 1.75317 Z28 -2.65598 -0.00001 0.00000 -0.00576 -0.00526 -2.66124 X29 3.32838 -0.00004 0.00000 -0.00306 -0.00303 3.32536 Y29 7.30791 0.00000 0.00000 -0.00056 -0.00073 7.30718 Z29 -3.90012 0.00008 0.00000 0.00202 0.00214 -3.89798 X30 3.12247 0.00000 0.00000 -0.00102 -0.00090 3.12157 Y30 8.84918 0.00000 0.00000 -0.00078 -0.00095 8.84823 Z30 -0.92613 0.00000 0.00000 0.00205 0.00218 -0.92395 X31 0.36151 0.00006 0.00000 -0.00164 -0.00156 0.35994 Y31 7.62559 -0.00003 0.00000 -0.00175 -0.00191 7.62368 Z31 -2.35980 0.00001 0.00000 0.00421 0.00441 -2.35539 X32 6.60106 -0.00005 0.00000 0.00050 0.00058 6.60164 Y32 4.10053 0.00001 0.00000 0.00369 0.00351 4.10404 Z32 -2.10453 0.00008 0.00000 0.00141 0.00143 -2.10310 X33 5.81793 -0.00001 0.00000 0.00168 0.00185 5.81978 Y33 2.50365 0.00008 0.00000 -0.00011 -0.00029 2.50336 Z33 0.74475 -0.00004 0.00000 -0.00074 -0.00070 0.74405 X34 6.46607 0.00001 0.00000 -0.00081 -0.00063 6.46544 Y34 5.79954 0.00000 0.00000 0.00009 -0.00008 5.79946 Z34 0.78369 0.00001 0.00000 0.00324 0.00327 0.78696 X35 -0.45701 0.00001 0.00000 0.00071 0.00076 -0.45624 Y35 -1.98710 -0.00003 0.00000 -0.00207 -0.00223 -1.98933 Z35 -2.67024 0.00004 0.00000 0.00444 0.00467 -2.66556 X36 1.03036 0.00021 0.00000 0.00172 0.00184 1.03220 Y36 -4.58093 0.00010 0.00000 -0.00211 -0.00228 -4.58320 Z36 -0.37236 0.00001 0.00000 0.00385 0.00404 -0.36832 X37 3.32870 -0.00011 0.00000 -0.00056 -0.00048 3.32823 Y37 -4.00874 -0.00001 0.00000 -0.00046 -0.00063 -4.00937 Z37 -1.41274 0.00005 0.00000 0.00115 0.00127 -1.41147 X38 -2.02127 -0.00001 0.00000 0.00050 0.00058 -2.02069 Y38 0.06636 -0.00001 0.00000 -0.00137 -0.00153 0.06483 Z38 -1.87265 -0.00004 0.00000 0.00265 0.00293 -1.86972 X39 -3.01581 -0.00001 0.00000 0.00100 0.00101 -3.01480 Y39 -0.19081 0.00001 0.00000 -0.00231 -0.00247 -0.19328 Z39 -4.15894 0.00003 0.00000 0.00273 0.00304 -4.15590 X40 0.54934 0.00005 0.00000 0.00545 0.00562 0.55496 Y40 -4.07018 0.00000 0.00000 -0.00352 -0.00369 -4.07387 Z40 1.55084 0.00000 0.00000 0.00511 0.00532 1.55615 X41 3.64327 -0.00002 0.00000 -0.00341 -0.00339 3.63989 Y41 -4.59672 0.00000 0.00000 0.00108 0.00091 -4.59581 Z41 -3.35309 0.00001 0.00000 0.00033 0.00044 -3.35265 X42 5.46412 0.00003 0.00000 0.00068 0.00081 5.46493 Y42 -2.79936 0.00000 0.00000 -0.00033 -0.00050 -2.79986 Z42 -0.18773 0.00002 0.00000 -0.00082 -0.00076 -0.18849 X43 7.52874 0.00001 0.00000 -0.00161 -0.00153 7.52720 Y43 -2.06388 0.00000 0.00000 0.00100 0.00082 -2.06306 Z43 -1.67616 0.00000 0.00000 -0.00319 -0.00320 -1.67935 X44 5.62598 0.00001 0.00000 0.00355 0.00375 5.62973 Y44 -2.52063 0.00001 0.00000 -0.00042 -0.00059 -2.52123 Z44 2.44548 0.00000 0.00000 -0.00105 -0.00100 2.44449 X45 9.67883 0.00000 0.00000 -0.00078 -0.00066 9.67817 Y45 -1.04913 0.00000 0.00000 0.00183 0.00165 -1.04748 Z45 -0.57597 0.00000 0.00000 -0.00567 -0.00574 -0.58171 X46 7.43152 0.00000 0.00000 -0.00420 -0.00418 7.42734 Y46 -2.29800 0.00000 0.00000 0.00161 0.00144 -2.29656 Z46 -3.70984 0.00000 0.00000 -0.00311 -0.00311 -3.71295 X47 7.77422 0.00000 0.00000 0.00448 0.00472 7.77894 Y47 -1.50173 0.00000 0.00000 0.00020 0.00002 -1.50171 Z47 3.54004 -0.00001 0.00000 -0.00349 -0.00350 3.53654 X48 4.09849 0.00000 0.00000 0.00504 0.00528 4.10376 Y48 -3.16336 0.00000 0.00000 -0.00076 -0.00093 -3.16429 Z48 3.64797 0.00000 0.00000 0.00063 0.00073 3.64869 X49 9.80375 0.00000 0.00000 0.00234 0.00253 9.80628 Y49 -0.76322 0.00000 0.00000 0.00126 0.00108 -0.76215 Z49 2.03351 -0.00001 0.00000 -0.00580 -0.00588 2.02764 X50 11.25794 -0.00001 0.00000 -0.00267 -0.00258 11.25535 Y50 -0.48432 0.00000 0.00000 0.00306 0.00287 -0.48145 Z50 -1.74997 0.00000 0.00000 -0.00753 -0.00765 -1.75762 X51 7.88264 0.00000 0.00000 0.00683 0.00713 7.88977 Y51 -1.30503 0.00000 0.00000 0.00008 -0.00010 -1.30513 Z51 5.57491 -0.00001 0.00000 -0.00363 -0.00365 5.57126 X52 11.48583 0.00000 0.00000 0.00299 0.00322 11.48904 Y52 0.02092 0.00000 0.00000 0.00193 0.00174 0.02266 Z52 2.89930 -0.00001 0.00000 -0.00775 -0.00787 2.89142 X53 -0.15847 -0.00013 0.00000 -0.00139 -0.00130 -0.15977 Y53 -5.98278 -0.00009 0.00000 -0.00044 -0.00060 -5.98338 Z53 -1.25791 -0.00010 0.00000 0.00360 0.00382 -1.25408 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.008549 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-6.865272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799568 -1.774679 -0.232372 2 8 0 -4.134051 -1.333732 -0.377257 3 6 0 -1.998400 -0.509593 0.097973 4 8 0 -2.979146 0.494533 0.232979 5 6 0 -0.417737 1.307356 -0.618392 6 8 0 0.936664 1.402783 -0.992286 7 6 0 -0.363680 1.518397 0.898632 8 8 0 0.819252 2.268667 1.099386 9 6 0 -0.225877 0.170507 1.591521 10 8 0 -1.304971 -0.720634 1.300468 11 6 0 -4.582885 -0.396797 1.815663 12 6 0 -5.283382 0.748285 -0.337315 13 6 0 -4.261402 -0.127548 0.350507 14 6 0 1.499953 2.402183 -0.156026 15 6 0 1.254170 3.795926 -0.721384 16 6 0 2.965425 2.099278 0.044596 17 1 0 -2.478041 -2.220820 -1.171343 18 1 0 -2.690344 -2.492907 0.585954 19 1 0 -1.016141 2.088910 -1.098378 20 1 0 -1.229167 2.070267 1.265645 21 1 0 0.717919 -0.271480 1.255019 22 1 0 -0.191677 0.282501 2.674975 23 1 0 -4.622039 0.544592 2.367223 24 1 0 -3.815941 -1.028956 2.266281 25 1 0 -5.550895 -0.895350 1.896903 26 1 0 -5.361129 1.709504 0.173514 27 1 0 -6.260695 0.262681 -0.320079 28 1 0 -4.978231 0.911031 -1.371689 29 1 0 1.760114 3.902622 -1.683197 30 1 0 1.645692 4.546298 -0.032125 31 1 0 0.187579 3.982514 -0.860013 32 1 0 3.490677 2.116183 -0.911905 33 1 0 3.071239 1.113891 0.494556 34 1 0 3.412166 2.845807 0.703806 35 8 0 -0.241779 -1.058220 -1.565393 36 6 0 0.541527 -2.552262 -0.499306 37 6 0 1.758611 -2.191742 -1.011056 38 6 0 -1.071725 -0.022055 -1.034471 39 8 0 -1.592903 -0.029311 -2.254024 40 1 0 0.284822 -2.392441 0.540934 41 1 0 1.927746 -2.391191 -2.064772 42 6 0 2.886475 -1.624136 -0.295023 43 6 0 3.980778 -1.152686 -1.033688 44 6 0 2.968070 -1.625553 1.106406 45 6 0 5.116493 -0.680077 -0.394477 46 1 0 3.932274 -1.161218 -2.117061 47 6 0 4.102867 -1.150560 1.742891 48 1 0 2.158153 -2.031579 1.700644 49 6 0 5.178721 -0.676641 0.994818 50 1 0 5.953467 -0.316175 -0.978050 51 1 0 4.157180 -1.161518 2.824804 52 1 0 6.067216 -0.312300 1.497011 53 1 0 -0.087087 -3.239180 -1.046618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675067 0.1374461 0.1214849 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.1176534643 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0657425932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000279 0.000007 -0.000026 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32888163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 4.82D-15 for 3310 1991. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3288 1963. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018693 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002208 -0.000013929 -0.000008652 2 8 0.000012058 -0.000000104 0.000020994 3 6 0.000005841 -0.000009280 0.000002365 4 8 -0.000007158 0.000000090 -0.000000065 5 6 -0.000003905 0.000001424 -0.000000648 6 8 -0.000011317 0.000007368 0.000004996 7 6 0.000002808 -0.000003022 0.000001869 8 8 0.000003723 0.000006908 -0.000028889 9 6 -0.000000616 0.000000352 -0.000000453 10 8 0.000002317 -0.000008973 -0.000008082 11 6 -0.000009010 -0.000001315 0.000029397 12 6 0.000002831 0.000004527 0.000004229 13 6 -0.000001231 -0.000003636 -0.000002019 14 6 -0.000001998 0.000003628 0.000004381 15 6 0.000002176 -0.000009082 -0.000004532 16 6 -0.000003878 -0.000006649 -0.000017943 17 1 -0.000010221 0.000018657 0.000025000 18 1 -0.000008019 0.000005135 -0.000011974 19 1 0.000000720 -0.000003067 0.000003674 20 1 0.000001546 -0.000001137 0.000001936 21 1 0.000003770 -0.000006443 -0.000000701 22 1 0.000000084 -0.000002481 -0.000000480 23 1 0.000005118 -0.000044521 -0.000021835 24 1 -0.000030194 0.000015025 -0.000012040 25 1 0.000031903 0.000017190 0.000001912 26 1 0.000003590 -0.000010444 -0.000007571 27 1 0.000004774 0.000001425 0.000003168 28 1 0.000000375 0.000002455 0.000003994 29 1 -0.000011042 -0.000003377 0.000023043 30 1 -0.000001139 -0.000000189 -0.000000085 31 1 0.000004985 -0.000002354 0.000001708 32 1 -0.000011106 0.000000425 0.000015521 33 1 -0.000009444 0.000019346 -0.000006699 34 1 0.000004496 0.000006187 -0.000000033 35 8 -0.000019506 0.000031659 -0.000040239 36 6 -0.000205745 -0.000093635 0.000019156 37 6 0.000125460 0.000015198 -0.000054738 38 6 0.000005922 0.000006769 0.000024365 39 8 0.000015115 -0.000014060 -0.000002908 40 1 -0.000035530 0.000003163 0.000003715 41 1 0.000020677 0.000002392 -0.000011191 42 6 -0.000010456 -0.000002725 -0.000011439 43 6 0.000007271 -0.000001886 -0.000010724 44 6 -0.000000448 -0.000000011 -0.000000912 45 6 0.000005493 -0.000000617 -0.000004181 46 1 0.000001837 -0.000001341 -0.000005522 47 6 -0.000002736 0.000001805 0.000000945 48 1 -0.000000716 -0.000001501 0.000007334 49 6 0.000007135 0.000006127 -0.000005135 50 1 0.000008064 0.000003342 -0.000007629 51 1 0.000000863 0.000002109 0.000002784 52 1 0.000004101 0.000003695 -0.000001252 53 1 0.000098154 0.000059376 0.000082087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205745 RMS 0.000026228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00023 0.00032 0.00059 0.00066 Eigenvalues --- 0.00101 0.00110 0.00134 0.00144 0.00179 Eigenvalues --- 0.00188 0.00219 0.00270 0.00287 0.00323 Eigenvalues --- 0.00406 0.00427 0.00572 0.00662 0.00709 Eigenvalues --- 0.00896 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.01968 0.02182 0.02421 Eigenvalues --- 0.02570 0.02578 0.02883 0.03040 0.03224 Eigenvalues --- 0.03278 0.03599 0.03697 0.04078 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05623 0.05801 0.05846 0.05935 Eigenvalues --- 0.06175 0.06452 0.06569 0.06773 0.07025 Eigenvalues --- 0.07298 0.07376 0.07826 0.08235 0.08443 Eigenvalues --- 0.08756 0.09241 0.09741 0.09931 0.10109 Eigenvalues --- 0.10290 0.10528 0.10558 0.10711 0.11283 Eigenvalues --- 0.11556 0.11677 0.12173 0.12444 0.12654 Eigenvalues --- 0.13185 0.13550 0.13682 0.14944 0.15635 Eigenvalues --- 0.16423 0.16882 0.17093 0.17902 0.18355 Eigenvalues --- 0.18451 0.19391 0.20590 0.20694 0.20894 Eigenvalues --- 0.21835 0.22068 0.22464 0.23276 0.24649 Eigenvalues --- 0.25254 0.26426 0.28034 0.30491 0.30877 Eigenvalues --- 0.32842 0.36603 0.37159 0.38473 0.41719 Eigenvalues --- 0.43048 0.45447 0.45569 0.45957 0.49847 Eigenvalues --- 0.51687 0.54341 0.55143 0.56207 0.58612 Eigenvalues --- 0.60891 0.61681 0.63094 0.64485 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74543 Eigenvalues --- 0.76271 0.78433 0.78849 0.79674 0.80195 Eigenvalues --- 0.80688 0.83123 0.83925 0.84155 0.84957 Eigenvalues --- 0.85685 0.86110 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93932 0.94246 Eigenvalues --- 1.00640 1.02697 1.03412 1.10685 1.14104 Eigenvalues --- 1.26356 1.30311 1.31304 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48309 0.48184 -0.42666 0.27429 -0.27227 Y39 X39 Z38 Z36 Y37 1 0.22238 -0.19905 -0.18395 -0.15439 0.14440 RFO step: Lambda0=9.615946372D-10 Lambda=-8.82897073D-07. Linear search not attempted -- option 19 set. TrRot= 0.000145 -0.000097 0.000109 0.000000 0.000006 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27956 0.00000 0.00000 -0.00062 -0.00048 -5.28004 Y1 -3.06616 -0.00001 0.00000 -0.00007 -0.00017 -3.06633 Z1 0.00233 -0.00001 0.00000 0.00034 0.00048 0.00281 X2 -7.80249 0.00001 0.00000 -0.00013 0.00001 -7.80248 Y2 -2.26576 0.00000 0.00000 0.00031 0.00021 -2.26555 Z2 -0.34838 0.00002 0.00000 -0.00186 -0.00170 -0.35008 X3 -3.76321 0.00001 0.00000 -0.00040 -0.00025 -3.76346 Y3 -0.62327 -0.00001 0.00000 -0.00034 -0.00044 -0.62370 Z3 0.36303 0.00000 0.00000 0.00093 0.00106 0.36408 X4 -5.61562 -0.00001 0.00000 -0.00013 0.00002 -5.61560 Y4 1.29131 0.00000 0.00000 -0.00005 -0.00014 1.29117 Z4 0.42251 0.00000 0.00000 0.00036 0.00051 0.42301 X5 -0.78183 0.00000 0.00000 -0.00056 -0.00042 -0.78225 Y5 2.64590 0.00000 0.00000 0.00007 -0.00003 2.64587 Z5 -1.35973 0.00000 0.00000 0.00212 0.00223 -1.35750 X6 1.77476 -0.00001 0.00000 -0.00146 -0.00132 1.77344 Y6 2.74920 0.00001 0.00000 0.00183 0.00173 2.75093 Z6 -2.09166 0.00000 0.00000 -0.00032 -0.00022 -2.09188 X7 -0.66821 0.00000 0.00000 0.00126 0.00142 -0.66679 Y7 3.34698 0.00000 0.00000 -0.00130 -0.00140 3.34559 Z7 1.44800 0.00000 0.00000 0.00253 0.00264 1.45064 X8 1.56863 0.00000 0.00000 0.00270 0.00285 1.57149 Y8 4.79624 0.00001 0.00000 -0.00346 -0.00356 4.79268 Z8 1.66567 -0.00003 0.00000 0.00248 0.00258 1.66825 X9 -0.40242 0.00000 0.00000 -0.00012 0.00004 -0.40237 Y9 0.95327 0.00000 0.00000 -0.00193 -0.00203 0.95123 Z9 3.01952 0.00000 0.00000 0.00166 0.00177 3.02129 X10 -2.44371 0.00000 0.00000 -0.00121 -0.00105 -2.44476 Y10 -0.77889 -0.00001 0.00000 -0.00055 -0.00065 -0.77954 Z10 2.65968 -0.00001 0.00000 0.00139 0.00152 2.66119 X11 -8.63415 -0.00001 0.00000 -0.00416 -0.00399 -8.63814 Y11 -0.06465 0.00000 0.00000 0.00095 0.00086 -0.06380 Z11 3.58743 0.00003 0.00000 -0.00320 -0.00303 3.58440 X12 -9.97430 0.00000 0.00000 0.00143 0.00157 -9.97273 Y12 1.65524 0.00000 0.00000 0.00085 0.00076 1.65600 Z12 -0.68266 0.00000 0.00000 -0.00507 -0.00490 -0.68756 X13 -8.03776 0.00000 0.00000 -0.00081 -0.00066 -8.03842 Y13 0.14690 0.00000 0.00000 0.00048 0.00039 0.14729 Z13 0.77790 0.00000 0.00000 -0.00248 -0.00232 0.77558 X14 2.84544 0.00000 0.00000 -0.00055 -0.00041 2.84503 Y14 4.79460 0.00000 0.00000 0.00046 0.00036 4.79496 Z14 -0.72520 0.00000 0.00000 0.00094 0.00103 -0.72417 X15 2.37656 0.00000 0.00000 -0.00342 -0.00328 2.37328 Y15 7.30015 -0.00001 0.00000 0.00210 0.00201 7.30216 Z15 -2.06548 0.00000 0.00000 0.00514 0.00524 -2.06024 X16 5.61631 0.00000 0.00000 0.00023 0.00038 5.61669 Y16 4.26468 -0.00001 0.00000 0.00089 0.00079 4.26546 Z16 -0.29847 -0.00002 0.00000 -0.00369 -0.00361 -0.30208 X17 -4.67903 -0.00001 0.00000 0.00049 0.00062 -4.67841 Y17 -4.09321 0.00002 0.00000 -0.00051 -0.00060 -4.09382 Z17 -1.67487 0.00002 0.00000 0.00113 0.00127 -1.67360 X18 -5.06689 -0.00001 0.00000 -0.00228 -0.00212 -5.06901 Y18 -4.25152 0.00001 0.00000 0.00027 0.00018 -4.25134 Z18 1.68335 -0.00001 0.00000 0.00073 0.00087 1.68422 X19 -1.91635 0.00000 0.00000 -0.00238 -0.00225 -1.91860 Y19 4.01853 0.00000 0.00000 -0.00008 -0.00017 4.01835 Z19 -2.41403 0.00000 0.00000 0.00395 0.00407 -2.40996 X20 -2.30101 0.00000 0.00000 0.00234 0.00250 -2.29850 Y20 4.45826 0.00000 0.00000 -0.00018 -0.00028 4.45798 Z20 2.03336 0.00000 0.00000 0.00354 0.00366 2.03702 X21 1.37858 0.00000 0.00000 -0.00062 -0.00046 1.37812 Y21 0.05454 -0.00001 0.00000 -0.00266 -0.00275 0.05178 Z21 2.46885 0.00000 0.00000 0.00115 0.00125 2.47010 X22 -0.32960 0.00000 0.00000 0.00037 0.00054 -0.32905 Y22 1.38120 0.00000 0.00000 -0.00275 -0.00285 1.37835 Z22 5.03261 0.00000 0.00000 0.00180 0.00191 5.03452 X23 -8.70406 0.00001 0.00000 -0.00309 -0.00292 -8.70698 Y23 1.81501 -0.00004 0.00000 0.00082 0.00073 1.81574 Z23 4.43512 -0.00002 0.00000 -0.00333 -0.00316 4.43196 X24 -7.18137 -0.00003 0.00000 -0.00647 -0.00629 -7.18766 Y24 -1.16257 0.00002 0.00000 -0.00051 -0.00060 -1.16318 Z24 4.55529 -0.00001 0.00000 -0.00169 -0.00153 4.55375 X25 -10.46274 0.00003 0.00000 -0.00523 -0.00506 -10.46780 Y25 -0.98446 0.00002 0.00000 0.00291 0.00281 -0.98165 Z25 3.84748 0.00000 0.00000 -0.00510 -0.00492 3.84255 X26 -10.11745 0.00000 0.00000 0.00148 0.00162 -10.11583 Y26 3.56401 -0.00001 0.00000 0.00113 0.00104 3.56505 Z26 0.08480 -0.00001 0.00000 -0.00588 -0.00571 0.07910 X27 -11.82096 0.00000 0.00000 0.00088 0.00103 -11.81994 Y27 0.74693 0.00000 0.00000 0.00174 0.00165 0.74857 Z27 -0.54541 0.00000 0.00000 -0.00689 -0.00670 -0.55211 X28 -9.40550 0.00000 0.00000 0.00374 0.00387 -9.40164 Y28 1.75317 0.00000 0.00000 0.00001 -0.00008 1.75308 Z28 -2.66124 0.00000 0.00000 -0.00444 -0.00428 -2.66551 X29 3.32536 -0.00001 0.00000 -0.00615 -0.00602 3.31934 Y29 7.30718 0.00000 0.00000 0.00506 0.00496 7.31215 Z29 -3.89798 0.00002 0.00000 0.00382 0.00391 -3.89407 X30 3.12157 0.00000 0.00000 -0.00227 -0.00212 3.11944 Y30 8.84823 0.00000 0.00000 0.00069 0.00060 8.84882 Z30 -0.92395 0.00000 0.00000 0.00626 0.00635 -0.91760 X31 0.35994 0.00000 0.00000 -0.00398 -0.00385 0.35610 Y31 7.62368 0.00000 0.00000 0.00179 0.00169 7.62537 Z31 -2.35539 0.00000 0.00000 0.00856 0.00866 -2.34672 X32 6.60164 -0.00001 0.00000 -0.00216 -0.00203 6.59961 Y32 4.10404 0.00000 0.00000 0.00465 0.00455 4.10859 Z32 -2.10310 0.00002 0.00000 -0.00533 -0.00526 -2.10836 X33 5.81978 -0.00001 0.00000 0.00228 0.00243 5.82221 Y33 2.50336 0.00002 0.00000 -0.00111 -0.00121 2.50215 Z33 0.74405 -0.00001 0.00000 -0.00744 -0.00737 0.73668 X34 6.46544 0.00000 0.00000 0.00112 0.00128 6.46672 Y34 5.79946 0.00001 0.00000 -0.00075 -0.00085 5.79861 Z34 0.78696 0.00000 0.00000 -0.00202 -0.00195 0.78500 X35 -0.45624 -0.00002 0.00000 0.00086 0.00099 -0.45526 Y35 -1.98933 0.00003 0.00000 -0.00013 -0.00023 -1.98957 Z35 -2.66556 -0.00004 0.00000 0.00191 0.00202 -2.66354 X36 1.03220 -0.00021 0.00000 -0.00105 -0.00091 1.03129 Y36 -4.58320 -0.00009 0.00000 0.00145 0.00135 -4.58186 Z36 -0.36832 0.00002 0.00000 0.00475 0.00485 -0.36347 X37 3.32823 0.00013 0.00000 0.00022 0.00036 3.32859 Y37 -4.00937 0.00002 0.00000 -0.00261 -0.00271 -4.01208 Z37 -1.41147 -0.00005 0.00000 0.00358 0.00366 -1.40780 X38 -2.02069 0.00001 0.00000 0.00041 0.00054 -2.02015 Y38 0.06483 0.00001 0.00000 -0.00025 -0.00035 0.06448 Z38 -1.86972 0.00002 0.00000 0.00155 0.00167 -1.86805 X39 -3.01480 0.00002 0.00000 0.00147 0.00158 -3.01321 Y39 -0.19328 -0.00001 0.00000 -0.00026 -0.00036 -0.19364 Z39 -4.15590 0.00000 0.00000 0.00106 0.00119 -4.15470 X40 0.55496 -0.00004 0.00000 -0.00182 -0.00167 0.55330 Y40 -4.07387 0.00000 0.00000 0.00545 0.00535 -4.06852 Z40 1.55615 0.00000 0.00000 0.00346 0.00356 1.55972 X41 3.63989 0.00002 0.00000 0.00010 0.00022 3.64011 Y41 -4.59581 0.00000 0.00000 -0.00685 -0.00695 -4.60276 Z41 -3.35265 -0.00001 0.00000 0.00473 0.00482 -3.34783 X42 5.46493 -0.00001 0.00000 0.00098 0.00112 5.46605 Y42 -2.79986 0.00000 0.00000 -0.00120 -0.00130 -2.80117 Z42 -0.18849 -0.00001 0.00000 0.00060 0.00067 -0.18781 X43 7.52720 0.00001 0.00000 0.00013 0.00026 7.52746 Y43 -2.06306 0.00000 0.00000 -0.00290 -0.00300 -2.06606 Z43 -1.67935 -0.00001 0.00000 -0.00158 -0.00152 -1.68087 X44 5.62973 0.00000 0.00000 0.00274 0.00290 5.63263 Y44 -2.52123 0.00000 0.00000 0.00143 0.00133 -2.51989 Z44 2.44449 0.00000 0.00000 0.00022 0.00029 2.44478 X45 9.67817 0.00001 0.00000 0.00086 0.00100 9.67917 Y45 -1.04748 0.00000 0.00000 -0.00179 -0.00189 -1.04937 Z45 -0.58171 0.00000 0.00000 -0.00406 -0.00401 -0.58572 X46 7.42734 0.00000 0.00000 -0.00110 -0.00098 7.42637 Y46 -2.29656 0.00000 0.00000 -0.00517 -0.00527 -2.30184 Z46 -3.71295 -0.00001 0.00000 -0.00127 -0.00120 -3.71415 X47 7.77894 0.00000 0.00000 0.00359 0.00375 7.78269 Y47 -1.50171 0.00000 0.00000 0.00234 0.00224 -1.49947 Z47 3.53654 0.00000 0.00000 -0.00228 -0.00222 3.53432 X48 4.10376 0.00000 0.00000 0.00360 0.00376 4.10753 Y48 -3.16429 0.00000 0.00000 0.00244 0.00234 -3.16195 Z48 3.64869 0.00001 0.00000 0.00188 0.00196 3.65065 X49 9.80628 0.00001 0.00000 0.00261 0.00277 9.80905 Y49 -0.76215 0.00001 0.00000 0.00075 0.00065 -0.76150 Z49 2.02764 -0.00001 0.00000 -0.00440 -0.00435 2.02329 X50 11.25535 0.00001 0.00000 0.00019 0.00033 11.25568 Y50 -0.48145 0.00000 0.00000 -0.00316 -0.00326 -0.48471 Z50 -1.75762 -0.00001 0.00000 -0.00567 -0.00563 -1.76326 X51 7.88977 0.00000 0.00000 0.00505 0.00523 7.89500 Y51 -1.30513 0.00000 0.00000 0.00418 0.00408 -1.30105 Z51 5.57126 0.00000 0.00000 -0.00254 -0.00248 5.56878 X52 11.48904 0.00000 0.00000 0.00330 0.00347 11.49251 Y52 0.02266 0.00000 0.00000 0.00140 0.00129 0.02395 Z52 2.89142 0.00000 0.00000 -0.00632 -0.00628 2.88514 X53 -0.15977 0.00010 0.00000 -0.00003 0.00010 -0.15967 Y53 -5.98338 0.00006 0.00000 -0.00070 -0.00080 -5.98418 Z53 -1.25408 0.00008 0.00000 0.00854 0.00865 -1.24543 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008662 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-4.432921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799773 -1.775047 -0.231688 2 8 0 -4.134042 -1.333956 -0.377805 3 6 0 -1.998612 -0.509960 0.098581 4 8 0 -2.979316 0.494288 0.233045 5 6 0 -0.418239 1.307098 -0.617674 6 8 0 0.935676 1.403625 -0.992809 7 6 0 -0.363209 1.517828 0.899430 8 8 0 0.820410 2.267142 1.099806 9 6 0 -0.225984 0.169862 1.592198 10 8 0 -1.305571 -0.720729 1.301354 11 6 0 -4.585058 -0.396038 1.814185 12 6 0 -5.282753 0.748421 -0.340082 13 6 0 -4.261860 -0.127452 0.349307 14 6 0 1.499354 2.402523 -0.156252 15 6 0 1.251892 3.796712 -0.719698 16 6 0 2.965286 2.100311 0.042016 17 1 0 -2.477635 -2.221692 -1.170144 18 1 0 -2.691336 -2.492873 0.587060 19 1 0 -1.017698 2.088277 -1.096917 20 1 0 -1.228177 2.070244 1.266905 21 1 0 0.717588 -0.272474 1.255493 22 1 0 -0.191516 0.281725 2.675651 23 1 0 -4.623732 0.545443 2.365409 24 1 0 -3.819262 -1.028844 2.265674 25 1 0 -5.553576 -0.893531 1.894691 26 1 0 -5.360562 1.709969 0.170070 27 1 0 -6.260301 0.263290 -0.323596 28 1 0 -4.976419 0.910430 -1.374218 29 1 0 1.756365 3.904821 -1.682086 30 1 0 1.643957 4.546514 -0.030145 31 1 0 0.184973 3.982797 -0.856583 32 1 0 3.489253 2.119071 -0.915156 33 1 0 3.072304 1.114220 0.490168 34 1 0 3.412434 2.846117 0.701795 35 8 0 -0.241303 -1.058821 -1.564132 36 6 0 0.541159 -2.551810 -0.496065 37 6 0 1.758874 -2.193376 -1.008781 38 6 0 -1.071586 -0.022633 -1.033682 39 8 0 -1.592225 -0.030262 -2.253478 40 1 0 0.284052 -2.389543 0.543679 41 1 0 1.927941 -2.395402 -2.062074 42 6 0 2.887099 -1.624548 -0.294416 43 6 0 3.980893 -1.153961 -1.034477 44 6 0 2.969653 -1.624153 1.106961 45 6 0 5.116965 -0.680335 -0.396662 46 1 0 3.931721 -1.164018 -2.117813 47 6 0 4.104868 -1.148247 1.742031 48 1 0 2.160241 -2.029661 1.702260 49 6 0 5.180148 -0.675147 0.992599 50 1 0 5.953541 -0.317140 -0.981281 51 1 0 4.159977 -1.157912 2.823917 52 1 0 6.068984 -0.310126 1.493699 53 1 0 -0.086863 -3.240287 -1.041292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675538 0.1374259 0.1214585 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0320033265 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9800995987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 -0.000012 -0.000051 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= 32987568. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2290 211. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 3205 540. Error on total polarization charges = 0.01315 SCF Done: E(RwB97XD) = -1304.11018711 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004124 0.000006927 0.000001905 2 8 0.000002028 0.000000083 0.000001567 3 6 -0.000007242 0.000002003 -0.000003628 4 8 0.000000612 -0.000004598 0.000001119 5 6 -0.000000345 -0.000003807 0.000005270 6 8 0.000011033 -0.000007483 -0.000006556 7 6 -0.000001041 -0.000000336 0.000003380 8 8 -0.000003288 0.000002789 -0.000000261 9 6 0.000000841 0.000000574 -0.000001500 10 8 -0.000004081 0.000004215 0.000008669 11 6 0.000009279 -0.000002813 -0.000014555 12 6 0.000005480 -0.000001771 0.000003424 13 6 0.000002961 -0.000002297 0.000001384 14 6 0.000000648 -0.000004581 -0.000005736 15 6 -0.000013080 -0.000002579 -0.000007889 16 6 0.000002452 -0.000008837 -0.000006161 17 1 0.000002246 -0.000004205 -0.000007248 18 1 0.000001155 -0.000002335 0.000004011 19 1 -0.000003363 0.000003018 -0.000002664 20 1 0.000004011 -0.000001006 0.000000416 21 1 -0.000001788 0.000003914 0.000001064 22 1 0.000000535 -0.000001289 0.000000987 23 1 -0.000001372 0.000020121 0.000008266 24 1 0.000015346 -0.000009196 0.000006197 25 1 -0.000018023 -0.000011424 0.000002347 26 1 -0.000000744 0.000002462 0.000001867 27 1 -0.000001790 -0.000001946 0.000002870 28 1 0.000000984 0.000001259 0.000001771 29 1 -0.000003016 -0.000002644 0.000002158 30 1 -0.000001640 0.000007374 0.000002577 31 1 0.000011525 -0.000001276 0.000003695 32 1 -0.000011104 0.000003370 0.000011312 33 1 -0.000007368 0.000032000 -0.000000825 34 1 -0.000000688 -0.000008037 -0.000001820 35 8 0.000026055 -0.000041753 0.000042318 36 6 0.000258023 0.000111634 -0.000012493 37 6 -0.000146136 -0.000010711 0.000057357 38 6 -0.000002864 -0.000009915 -0.000017067 39 8 -0.000019274 0.000007927 -0.000003801 40 1 0.000037280 -0.000000342 0.000005726 41 1 -0.000023644 -0.000004425 0.000019631 42 6 0.000003939 0.000007561 0.000001668 43 6 -0.000005644 -0.000009144 -0.000003216 44 6 0.000001452 0.000006378 0.000003863 45 6 0.000007275 -0.000000951 -0.000006769 46 1 -0.000003161 0.000000473 -0.000001873 47 6 0.000004278 0.000005689 -0.000001488 48 1 -0.000001859 0.000001168 -0.000002449 49 6 -0.000002418 0.000004823 0.000000684 50 1 -0.000004270 0.000001415 0.000000012 51 1 0.000001806 0.000003986 0.000001956 52 1 0.000000798 0.000004134 -0.000000370 53 1 -0.000118674 -0.000085596 -0.000101105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258023 RMS 0.000030515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00003 0.00030 0.00054 0.00067 Eigenvalues --- 0.00098 0.00108 0.00135 0.00145 0.00178 Eigenvalues --- 0.00184 0.00219 0.00271 0.00287 0.00316 Eigenvalues --- 0.00405 0.00430 0.00594 0.00663 0.00711 Eigenvalues --- 0.00902 0.00964 0.01114 0.01383 0.01502 Eigenvalues --- 0.01584 0.01717 0.01980 0.02182 0.02421 Eigenvalues --- 0.02570 0.02578 0.02889 0.03040 0.03224 Eigenvalues --- 0.03278 0.03602 0.03697 0.04077 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05396 Eigenvalues --- 0.05480 0.05623 0.05801 0.05846 0.05935 Eigenvalues --- 0.06173 0.06452 0.06570 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08235 0.08444 Eigenvalues --- 0.08756 0.09241 0.09740 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10711 0.11283 Eigenvalues --- 0.11556 0.11678 0.12178 0.12445 0.12654 Eigenvalues --- 0.13186 0.13550 0.13681 0.14944 0.15635 Eigenvalues --- 0.16422 0.16882 0.17094 0.17902 0.18355 Eigenvalues --- 0.18452 0.19393 0.20590 0.20694 0.20894 Eigenvalues --- 0.21833 0.22066 0.22464 0.23277 0.24650 Eigenvalues --- 0.25253 0.26426 0.28033 0.30491 0.30877 Eigenvalues --- 0.32842 0.36603 0.37158 0.38473 0.41720 Eigenvalues --- 0.43047 0.45446 0.45569 0.45957 0.49847 Eigenvalues --- 0.51687 0.54341 0.55143 0.56207 0.58612 Eigenvalues --- 0.60891 0.61681 0.63095 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74543 Eigenvalues --- 0.76271 0.78432 0.78849 0.79674 0.80195 Eigenvalues --- 0.80687 0.83124 0.83925 0.84155 0.84957 Eigenvalues --- 0.85686 0.86109 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93932 0.94246 Eigenvalues --- 1.00641 1.02697 1.03413 1.10685 1.14106 Eigenvalues --- 1.26366 1.30311 1.31306 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48309 0.48187 -0.42663 0.27436 -0.27229 Y39 X39 Z38 Z36 Y37 1 0.22241 -0.19906 -0.18391 -0.15429 0.14437 RFO step: Lambda0=4.290585248D-10 Lambda=-4.22237515D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 TrRot= 0.000299 -0.000428 0.000876 -0.890256 0.000399 0.890403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28004 0.00000 0.00000 -0.00841 -0.00766 -5.28769 Y1 -3.06633 0.00001 0.00000 -0.00036 -0.00156 -3.06789 Z1 0.00281 0.00000 0.00000 0.00683 0.00809 0.01089 X2 -7.80248 0.00000 0.00000 -0.00483 -0.00429 -7.80677 Y2 -2.26555 0.00000 0.00000 0.00221 0.00075 -2.26480 Z2 -0.35008 0.00000 0.00000 -0.01333 -0.01120 -0.36128 X3 -3.76346 -0.00001 0.00000 -0.00733 -0.00685 -3.77031 Y3 -0.62370 0.00000 0.00000 -0.00164 -0.00274 -0.62645 Z3 0.36408 0.00000 0.00000 0.00943 0.01106 0.37514 X4 -5.61560 0.00000 0.00000 -0.00535 -0.00514 -5.62074 Y4 1.29117 0.00000 0.00000 0.00095 -0.00043 1.29073 Z4 0.42301 0.00000 0.00000 -0.00337 -0.00068 0.42233 X5 -0.78225 0.00000 0.00000 0.00111 0.00068 -0.78157 Y5 2.64587 0.00000 0.00000 -0.00760 -0.00773 2.63815 Z5 -1.35750 0.00001 0.00000 0.01424 0.01614 -1.34136 X6 1.77344 0.00001 0.00000 0.00508 0.00445 1.77789 Y6 2.75093 -0.00001 0.00000 -0.01058 -0.01011 2.74082 Z6 -2.09188 -0.00001 0.00000 0.02704 0.02832 -2.06356 X7 -0.66679 0.00000 0.00000 -0.01259 -0.01242 -0.67921 Y7 3.34559 0.00000 0.00000 -0.00101 -0.00199 3.34360 Z7 1.45064 0.00000 0.00000 0.01303 0.01512 1.46576 X8 1.57149 0.00000 0.00000 -0.01580 -0.01578 1.55571 Y8 4.79268 0.00000 0.00000 0.00264 0.00192 4.79460 Z8 1.66825 0.00000 0.00000 0.01953 0.02150 1.68975 X9 -0.40237 0.00000 0.00000 -0.01851 -0.01759 -0.41996 Y9 0.95123 0.00000 0.00000 0.00272 0.00129 0.95252 Z9 3.02129 0.00000 0.00000 0.02014 0.02142 3.04271 X10 -2.44476 0.00000 0.00000 -0.01757 -0.01648 -2.46124 Y10 -0.77954 0.00000 0.00000 0.00241 0.00079 -0.77874 Z10 2.66119 0.00001 0.00000 0.01535 0.01660 2.67779 X11 -8.63814 0.00001 0.00000 -0.03382 -0.03262 -8.67077 Y11 -0.06380 0.00000 0.00000 0.01340 0.01060 -0.05320 Z11 3.58440 -0.00001 0.00000 -0.02606 -0.02302 3.56138 X12 -9.97273 0.00001 0.00000 0.00508 0.00495 -9.96778 Y12 1.65600 0.00000 0.00000 0.00527 0.00360 1.65960 Z12 -0.68756 0.00000 0.00000 -0.04197 -0.03808 -0.72564 X13 -8.03842 0.00000 0.00000 -0.01002 -0.00956 -8.04798 Y13 0.14729 0.00000 0.00000 0.00553 0.00368 0.15097 Z13 0.77558 0.00000 0.00000 -0.02149 -0.01854 0.75704 X14 2.84503 0.00000 0.00000 -0.00135 -0.00194 2.84310 Y14 4.79496 0.00000 0.00000 -0.00682 -0.00661 4.78834 Z14 -0.72417 -0.00001 0.00000 0.02642 0.02807 -0.69610 X15 2.37328 -0.00001 0.00000 0.00882 0.00753 2.38081 Y15 7.30216 0.00000 0.00000 -0.01069 -0.01013 7.29203 Z15 -2.06024 -0.00001 0.00000 0.01471 0.01725 -2.04299 X16 5.61669 0.00000 0.00000 -0.00392 -0.00431 5.61238 Y16 4.26546 -0.00001 0.00000 -0.00747 -0.00699 4.25847 Z16 -0.30208 -0.00001 0.00000 0.04431 0.04510 -0.25698 X17 -4.67841 0.00000 0.00000 0.00163 0.00212 -4.67629 Y17 -4.09382 0.00000 0.00000 -0.00620 -0.00680 -4.10061 Z17 -1.67360 -0.00001 0.00000 0.01400 0.01478 -1.65882 X18 -5.06901 0.00000 0.00000 -0.02177 -0.02042 -5.08943 Y18 -4.25134 0.00000 0.00000 0.00460 0.00289 -4.24845 Z18 1.68422 0.00000 0.00000 0.01189 0.01273 1.69695 X19 -1.91860 0.00000 0.00000 0.00715 0.00626 -1.91234 Y19 4.01835 0.00000 0.00000 -0.00933 -0.00929 4.00906 Z19 -2.40996 0.00000 0.00000 0.00516 0.00776 -2.40220 X20 -2.29850 0.00000 0.00000 -0.01672 -0.01657 -2.31507 Y20 4.45798 0.00000 0.00000 -0.00179 -0.00320 4.45478 Z20 2.03702 0.00000 0.00000 0.00294 0.00578 2.04280 X21 1.37812 0.00000 0.00000 -0.01573 -0.01482 1.36331 Y21 0.05178 0.00000 0.00000 0.00094 -0.00006 0.05172 Z21 2.47010 0.00000 0.00000 0.03092 0.03147 2.50157 X22 -0.32905 0.00000 0.00000 -0.02783 -0.02646 -0.35552 Y22 1.37835 0.00000 0.00000 0.00810 0.00605 1.38440 Z22 5.03452 0.00000 0.00000 0.01933 0.02073 5.05525 X23 -8.70698 0.00000 0.00000 -0.03777 -0.03664 -8.74361 Y23 1.81574 0.00002 0.00000 0.01579 0.01270 1.82844 Z23 4.43196 0.00001 0.00000 -0.03091 -0.02727 4.40469 X24 -7.18766 0.00002 0.00000 -0.04315 -0.04154 -7.22920 Y24 -1.16318 -0.00001 0.00000 0.01315 0.01025 -1.15293 Z24 4.55375 0.00001 0.00000 -0.01181 -0.00948 4.54428 X25 -10.46780 -0.00002 0.00000 -0.03769 -0.03629 -10.50409 Y25 -0.98165 -0.00001 0.00000 0.01681 0.01366 -0.96799 Z25 3.84255 0.00000 0.00000 -0.03897 -0.03576 3.80679 X26 -10.11583 0.00000 0.00000 0.00342 0.00320 -10.11262 Y26 3.56505 0.00000 0.00000 0.00814 0.00621 3.57126 Z26 0.07910 0.00000 0.00000 -0.04927 -0.04475 0.03435 X27 -11.81994 0.00000 0.00000 0.00171 0.00175 -11.81819 Y27 0.74857 0.00000 0.00000 0.01013 0.00815 0.75672 Z27 -0.55211 0.00000 0.00000 -0.05445 -0.05037 -0.60249 X28 -9.40164 0.00000 0.00000 0.02176 0.02112 -9.38051 Y28 1.75308 0.00000 0.00000 -0.00231 -0.00328 1.74980 Z28 -2.66551 0.00000 0.00000 -0.03757 -0.03380 -2.69931 X29 3.31934 0.00000 0.00000 0.02505 0.02330 3.34264 Y29 7.31215 0.00000 0.00000 -0.01578 -0.01451 7.29763 Z29 -3.89407 0.00000 0.00000 0.02263 0.02493 -3.86914 X30 3.11944 0.00000 0.00000 -0.00150 -0.00273 3.11671 Y30 8.84882 0.00001 0.00000 -0.00712 -0.00681 8.84202 Z30 -0.91760 0.00000 0.00000 0.01666 0.01949 -0.89810 X31 0.35610 0.00001 0.00000 0.01097 0.00956 0.36565 Y31 7.62537 0.00000 0.00000 -0.01195 -0.01160 7.61377 Z31 -2.34672 0.00000 0.00000 -0.00374 -0.00059 -2.34732 X32 6.59961 -0.00001 0.00000 0.00544 0.00462 6.60423 Y32 4.10859 0.00000 0.00000 -0.02132 -0.02014 4.08845 Z32 -2.10836 0.00001 0.00000 0.05038 0.05086 -2.05750 X33 5.82221 -0.00001 0.00000 -0.01165 -0.01152 5.81069 Y33 2.50215 0.00003 0.00000 -0.00049 -0.00031 2.50184 Z33 0.73668 0.00000 0.00000 0.05815 0.05834 0.79503 X34 6.46672 0.00000 0.00000 -0.00772 -0.00807 6.45865 Y34 5.79861 -0.00001 0.00000 -0.00116 -0.00089 5.79772 Z34 0.78500 0.00000 0.00000 0.03840 0.03945 0.82446 X35 -0.45526 0.00003 0.00000 0.00559 0.00552 -0.44974 Y35 -1.98957 -0.00004 0.00000 -0.01179 -0.01146 -2.00103 Z35 -2.66354 0.00004 0.00000 0.02935 0.02972 -2.63382 X36 1.03129 0.00026 0.00000 0.01027 0.01116 1.04245 Y36 -4.58186 0.00011 0.00000 -0.00415 -0.00433 -4.58618 Z36 -0.36347 -0.00001 0.00000 0.03986 0.03905 -0.32442 X37 3.32859 -0.00015 0.00000 -0.00461 -0.00407 3.32451 Y37 -4.01208 -0.00001 0.00000 -0.00100 -0.00051 -4.01259 Z37 -1.40780 0.00006 0.00000 0.01604 0.01484 -1.39296 X38 -2.02015 0.00000 0.00000 0.00215 0.00198 -2.01817 Y38 0.06448 -0.00001 0.00000 -0.00828 -0.00843 0.05605 Z38 -1.86805 -0.00002 0.00000 0.01526 0.01666 -1.85139 X39 -3.01321 -0.00002 0.00000 0.01081 0.01010 -3.00312 Y39 -0.19364 0.00001 0.00000 -0.01480 -0.01439 -0.20803 Z39 -4.15470 0.00000 0.00000 0.01328 0.01485 -4.13986 X40 0.55330 0.00004 0.00000 0.03232 0.03362 0.58691 Y40 -4.06852 0.00000 0.00000 -0.00135 -0.00219 -4.07071 Z40 1.55972 0.00001 0.00000 0.04451 0.04397 1.60369 X41 3.64011 -0.00002 0.00000 -0.02486 -0.02472 3.61539 Y41 -4.60276 0.00000 0.00000 -0.00427 -0.00313 -4.60589 Z41 -3.34783 0.00002 0.00000 0.01426 0.01280 -3.33503 X42 5.46605 0.00000 0.00000 0.00696 0.00762 5.47367 Y42 -2.80117 0.00001 0.00000 0.00395 0.00439 -2.79678 Z42 -0.18781 0.00000 0.00000 -0.00794 -0.00931 -0.19712 X43 7.52746 -0.00001 0.00000 -0.00859 -0.00842 7.51905 Y43 -2.06606 -0.00001 0.00000 -0.00141 -0.00020 -2.06626 Z43 -1.68087 0.00000 0.00000 -0.03180 -0.03345 -1.71432 X44 5.63263 0.00000 0.00000 0.03308 0.03436 5.66699 Y44 -2.51989 0.00001 0.00000 0.01390 0.01355 -2.50634 Z44 2.44478 0.00000 0.00000 -0.01082 -0.01215 2.43263 X45 9.67917 0.00001 0.00000 0.00331 0.00360 9.68277 Y45 -1.04937 0.00000 0.00000 0.00124 0.00244 -1.04693 Z45 -0.58572 -0.00001 0.00000 -0.05772 -0.05960 -0.64532 X46 7.42637 0.00000 0.00000 -0.02988 -0.03018 7.39619 Y46 -2.30184 0.00000 0.00000 -0.00868 -0.00686 -2.30870 Z46 -3.71415 0.00000 0.00000 -0.02990 -0.03159 -3.74575 X47 7.78269 0.00000 0.00000 0.04589 0.04728 7.82997 Y47 -1.49947 0.00001 0.00000 0.01474 0.01438 -1.48510 Z47 3.53432 0.00000 0.00000 -0.03659 -0.03814 3.49618 X48 4.10753 0.00000 0.00000 0.04357 0.04525 4.15277 Y48 -3.16195 0.00000 0.00000 0.02179 0.02084 -3.14111 Z48 3.65065 0.00000 0.00000 0.00686 0.00572 3.65637 X49 9.80905 0.00000 0.00000 0.03092 0.03182 9.84087 Y49 -0.76150 0.00000 0.00000 0.00821 0.00862 -0.75288 Z49 2.02329 0.00000 0.00000 -0.05999 -0.06181 1.96148 X50 11.25568 0.00000 0.00000 -0.00877 -0.00887 11.24681 Y50 -0.48471 0.00000 0.00000 -0.00343 -0.00163 -0.48634 Z50 -1.76326 0.00000 0.00000 -0.07617 -0.07827 -1.84153 X51 7.89500 0.00000 0.00000 0.06709 0.06896 7.96396 Y51 -1.30105 0.00000 0.00000 0.02238 0.02141 -1.27964 Z51 5.56878 0.00000 0.00000 -0.03854 -0.04006 5.52872 X52 11.49251 0.00000 0.00000 0.04059 0.04158 11.53409 Y52 0.02395 0.00000 0.00000 0.00956 0.00996 0.03391 Z52 2.88514 0.00000 0.00000 -0.08014 -0.08215 2.80299 X53 -0.15967 -0.00012 0.00000 -0.00732 -0.00644 -0.16611 Y53 -5.98418 -0.00009 0.00000 0.00028 0.00020 -5.98398 Z53 -1.24543 -0.00010 0.00000 0.04840 0.04747 -1.19796 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.082149 0.001800 NO RMS Displacement 0.023742 0.001200 NO Predicted change in Energy=-2.616143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.803576 -1.777891 -0.217330 2 8 0 -4.135981 -1.335904 -0.377729 3 6 0 -2.002446 -0.511020 0.105606 4 8 0 -2.982481 0.495863 0.225815 5 6 0 -0.417874 1.298036 -0.620561 6 8 0 0.938268 1.390110 -0.989112 7 6 0 -0.370924 1.523135 0.894703 8 8 0 0.810629 2.275845 1.093922 9 6 0 -0.236736 0.181782 1.601062 10 8 0 -1.315367 -0.711143 1.313501 11 6 0 -4.603730 -0.375975 1.801106 12 6 0 -5.280107 0.749406 -0.370330 13 6 0 -4.267302 -0.122116 0.336563 14 6 0 1.497786 2.397155 -0.159563 15 6 0 1.255545 3.785783 -0.739409 16 6 0 2.962323 2.095588 0.050964 17 1 0 -2.475519 -2.234557 -1.148922 18 1 0 -2.702391 -2.487483 0.609462 19 1 0 -1.014137 2.075139 -1.110521 20 1 0 -1.238423 2.077973 1.252431 21 1 0 0.708597 -0.264124 1.273580 22 1 0 -0.207779 0.304252 2.683539 23 1 0 -4.645076 0.570907 2.343140 24 1 0 -3.842914 -1.006165 2.264944 25 1 0 -5.574136 -0.870743 1.878044 26 1 0 -5.359358 1.716435 0.129215 27 1 0 -6.259255 0.267283 -0.357195 28 1 0 -4.964491 0.899922 -1.403484 29 1 0 1.769034 3.884106 -1.698351 30 1 0 1.641543 4.542395 -0.053839 31 1 0 0.189814 3.970821 -0.887923 32 1 0 3.491704 2.100089 -0.903565 33 1 0 3.065322 1.115704 0.513826 34 1 0 3.406887 2.849867 0.702837 35 8 0 -0.237325 -1.077506 -1.542283 36 6 0 0.547557 -2.559099 -0.457259 37 6 0 1.757587 -2.201013 -0.984327 38 6 0 -1.070011 -0.035261 -1.026898 39 8 0 -1.585450 -0.055099 -2.248228 40 1 0 0.301532 -2.388273 0.583818 41 1 0 1.916540 -2.412120 -2.037224 42 6 0 2.891441 -1.622851 -0.285821 43 6 0 3.977274 -1.158762 -1.041556 44 6 0 2.987117 -1.607038 1.114624 45 6 0 5.119225 -0.677451 -0.420054 46 1 0 3.917381 -1.180495 -2.124245 47 6 0 4.128690 -1.124433 1.733355 48 1 0 2.183049 -2.005333 1.722146 49 6 0 5.196323 -0.658540 0.968404 50 1 0 5.949618 -0.319648 -1.016821 51 1 0 4.194483 -1.122228 2.814730 52 1 0 6.089945 -0.287881 1.456811 53 1 0 -0.089288 -3.249781 -0.993186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3688766 0.1371610 0.1212326 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2846.7040245351 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.6521313365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003430 0.000171 -0.000243 Ang= 0.39 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32709612. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3273 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2727 1003. Error on total polarization charges = 0.01317 SCF Done: E(RwB97XD) = -1304.11017146 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025336 0.000025535 0.000009546 2 8 0.000057248 -0.000009790 0.000002386 3 6 -0.000012815 0.000004699 0.000065186 4 8 -0.000074267 0.000001080 -0.000007976 5 6 0.000008765 0.000035063 -0.000024562 6 8 -0.000069778 0.000025042 0.000039888 7 6 0.000017787 0.000005813 -0.000018177 8 8 0.000099917 0.000007136 -0.000150719 9 6 0.000010800 -0.000011317 0.000003576 10 8 0.000015797 -0.000046720 -0.000037700 11 6 -0.000010638 -0.000005593 0.000036210 12 6 0.000014274 -0.000009568 0.000008023 13 6 -0.000004451 0.000003908 0.000007130 14 6 0.000016765 0.000028976 0.000002471 15 6 -0.000026048 -0.000073611 -0.000041795 16 6 -0.000027600 -0.000055276 -0.000048687 17 1 -0.000008095 -0.000009943 0.000023555 18 1 0.000003833 -0.000004458 0.000018971 19 1 0.000032144 -0.000035106 0.000023928 20 1 0.000022485 0.000002964 -0.000004443 21 1 0.000005103 -0.000012037 -0.000003025 22 1 0.000005381 -0.000001437 -0.000008306 23 1 0.000004239 -0.000078279 -0.000035075 24 1 -0.000061026 0.000045998 -0.000028584 25 1 0.000094135 0.000032768 0.000001698 26 1 -0.000002678 -0.000025162 -0.000000974 27 1 0.000036715 0.000003438 0.000004850 28 1 -0.000013883 0.000003462 0.000047424 29 1 -0.000090328 -0.000006606 0.000135684 30 1 0.000001493 -0.000002991 -0.000016683 31 1 0.000125315 -0.000043135 0.000026109 32 1 -0.000087424 0.000031824 0.000116617 33 1 -0.000000820 0.000107794 -0.000097906 34 1 0.000010173 -0.000002043 -0.000008958 35 8 -0.000143480 0.000234530 -0.000300301 36 6 -0.001734055 -0.000753279 0.000030720 37 6 0.000996649 0.000031031 -0.000417998 38 6 0.000065051 0.000097258 0.000259471 39 8 0.000053772 -0.000101756 -0.000163006 40 1 -0.000219862 -0.000028751 -0.000076238 41 1 0.000137188 0.000053011 -0.000070631 42 6 -0.000022005 -0.000020817 -0.000097069 43 6 -0.000031317 0.000006854 0.000045227 44 6 0.000033280 -0.000026086 -0.000011261 45 6 -0.000021689 -0.000009193 0.000024076 46 1 0.000003643 0.000011971 0.000039773 47 6 -0.000016514 0.000007077 -0.000043987 48 1 0.000056404 0.000015374 -0.000027022 49 6 -0.000045959 -0.000016613 0.000019935 50 1 -0.000035180 -0.000000441 0.000044462 51 1 -0.000012555 -0.000015400 -0.000025136 52 1 -0.000039945 -0.000014488 0.000008611 53 1 0.000909396 0.000597290 0.000720694 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734055 RMS 0.000210563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00000 0.00023 0.00056 0.00068 Eigenvalues --- 0.00099 0.00108 0.00135 0.00145 0.00178 Eigenvalues --- 0.00184 0.00218 0.00271 0.00287 0.00316 Eigenvalues --- 0.00405 0.00430 0.00600 0.00663 0.00712 Eigenvalues --- 0.00904 0.00965 0.01114 0.01383 0.01502 Eigenvalues --- 0.01584 0.01717 0.01987 0.02182 0.02422 Eigenvalues --- 0.02570 0.02578 0.02892 0.03040 0.03224 Eigenvalues --- 0.03278 0.03602 0.03697 0.04077 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05801 0.05846 0.05936 Eigenvalues --- 0.06172 0.06452 0.06571 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08236 0.08444 Eigenvalues --- 0.08756 0.09242 0.09739 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10712 0.11283 Eigenvalues --- 0.11556 0.11678 0.12181 0.12447 0.12654 Eigenvalues --- 0.13186 0.13550 0.13681 0.14944 0.15635 Eigenvalues --- 0.16423 0.16883 0.17094 0.17902 0.18356 Eigenvalues --- 0.18453 0.19394 0.20591 0.20694 0.20894 Eigenvalues --- 0.21833 0.22066 0.22465 0.23277 0.24649 Eigenvalues --- 0.25254 0.26426 0.28033 0.30491 0.30877 Eigenvalues --- 0.32841 0.36602 0.37159 0.38471 0.41719 Eigenvalues --- 0.43047 0.45447 0.45570 0.45956 0.49851 Eigenvalues --- 0.51687 0.54341 0.55143 0.56206 0.58612 Eigenvalues --- 0.60891 0.61680 0.63094 0.64485 0.66945 Eigenvalues --- 0.68375 0.70799 0.71028 0.74384 0.74543 Eigenvalues --- 0.76270 0.78428 0.78848 0.79673 0.80196 Eigenvalues --- 0.80686 0.83132 0.83925 0.84154 0.84957 Eigenvalues --- 0.85688 0.86110 0.86290 0.88169 0.89255 Eigenvalues --- 0.89926 0.90156 0.91296 0.93931 0.94246 Eigenvalues --- 1.00641 1.02698 1.03412 1.10682 1.14106 Eigenvalues --- 1.26372 1.30311 1.31307 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48308 0.48172 -0.42658 0.27434 -0.27232 Y39 X39 Z38 Z36 Y37 1 0.22253 -0.19907 -0.18398 -0.15449 0.14436 RFO step: Lambda0=1.991952196D-08 Lambda=-3.35095461D-05. Linear search not attempted -- option 19 set. TrRot= -0.000431 0.001047 -0.000356 -1.073274 0.000133 1.073178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28769 -0.00003 0.00000 0.01239 0.01167 -5.27602 Y1 -3.06789 0.00003 0.00000 -0.00062 0.00093 -3.06697 Z1 0.01089 0.00001 0.00000 0.00782 0.00744 0.01834 X2 -7.80677 0.00006 0.00000 0.01032 0.00965 -7.79712 Y2 -2.26480 -0.00001 0.00000 -0.00905 -0.00722 -2.27202 Z2 -0.36128 0.00000 0.00000 0.00648 0.00635 -0.35493 X3 -3.77031 -0.00001 0.00000 0.00499 0.00452 -3.76579 Y3 -0.62645 0.00000 0.00000 0.00511 0.00648 -0.61997 Z3 0.37514 0.00007 0.00000 0.00213 0.00194 0.37708 X4 -5.62074 -0.00007 0.00000 -0.00150 -0.00178 -5.62252 Y4 1.29073 0.00000 0.00000 -0.00120 0.00034 1.29107 Z4 0.42233 -0.00001 0.00000 0.00580 0.00595 0.42828 X5 -0.78157 0.00001 0.00000 0.00173 0.00147 -0.78010 Y5 2.63815 0.00004 0.00000 0.00819 0.00947 2.64762 Z5 -1.34136 -0.00002 0.00000 -0.00391 -0.00391 -1.34527 X6 1.77789 -0.00007 0.00000 0.00223 0.00193 1.77982 Y6 2.74082 0.00003 0.00000 0.00346 0.00458 2.74540 Z6 -2.06356 0.00004 0.00000 -0.00303 -0.00317 -2.06674 X7 -0.67921 0.00002 0.00000 0.00330 0.00329 -0.67593 Y7 3.34360 0.00001 0.00000 0.01042 0.01136 3.35496 Z7 1.46576 -0.00002 0.00000 -0.00494 -0.00486 1.46090 X8 1.55571 0.00010 0.00000 0.00141 0.00155 1.55726 Y8 4.79460 0.00001 0.00000 0.01384 0.01454 4.80914 Z8 1.68975 -0.00015 0.00000 -0.00860 -0.00850 1.68126 X9 -0.41996 0.00001 0.00000 0.00831 0.00816 -0.41180 Y9 0.95252 -0.00001 0.00000 0.01195 0.01269 0.96521 Z9 3.04271 0.00000 0.00000 -0.00368 -0.00390 3.03881 X10 -2.46124 0.00002 0.00000 0.01038 0.01004 -2.45120 Y10 -0.77874 -0.00005 0.00000 0.00886 0.00983 -0.76892 Z10 2.67779 -0.00004 0.00000 -0.00059 -0.00088 2.67691 X11 -8.67077 -0.00001 0.00000 0.00461 0.00440 -8.66636 Y11 -0.05320 -0.00001 0.00000 -0.01207 -0.01061 -0.06381 Z11 3.56138 0.00004 0.00000 0.00711 0.00730 3.56868 X12 -9.96778 0.00001 0.00000 -0.00448 -0.00480 -9.97257 Y12 1.65960 -0.00001 0.00000 -0.01791 -0.01582 1.64378 Z12 -0.72564 0.00001 0.00000 0.00797 0.00843 -0.71720 X13 -8.04798 0.00000 0.00000 0.00234 0.00197 -8.04600 Y13 0.15097 0.00000 0.00000 -0.01003 -0.00829 0.14267 Z13 0.75704 0.00001 0.00000 0.00687 0.00704 0.76408 X14 2.84310 0.00002 0.00000 0.00438 0.00437 2.84747 Y14 4.78834 0.00003 0.00000 0.00485 0.00570 4.79405 Z14 -0.69610 0.00000 0.00000 -0.00655 -0.00653 -0.70263 X15 2.38081 -0.00003 0.00000 0.01061 0.01075 2.39156 Y15 7.29203 -0.00007 0.00000 0.00159 0.00264 7.29467 Z15 -2.04299 -0.00004 0.00000 -0.01331 -0.01296 -2.05596 X16 5.61238 -0.00003 0.00000 0.00240 0.00236 5.61474 Y16 4.25847 -0.00006 0.00000 0.00147 0.00201 4.26048 Z16 -0.25698 -0.00005 0.00000 -0.00105 -0.00126 -0.25825 X17 -4.67629 -0.00001 0.00000 0.01483 0.01390 -4.66240 Y17 -4.10061 -0.00001 0.00000 -0.00410 -0.00241 -4.10303 Z17 -1.65882 0.00002 0.00000 0.01061 0.01007 -1.64875 X18 -5.08943 0.00000 0.00000 0.01694 0.01621 -5.07322 Y18 -4.24845 0.00000 0.00000 0.00464 0.00598 -4.24247 Z18 1.69695 0.00002 0.00000 0.01139 0.01086 1.70781 X19 -1.91234 0.00003 0.00000 0.00460 0.00440 -1.90794 Y19 4.00906 -0.00004 0.00000 0.00935 0.01087 4.01993 Z19 -2.40220 0.00002 0.00000 -0.00522 -0.00499 -2.40719 X20 -2.31507 0.00002 0.00000 0.00282 0.00295 -2.31213 Y20 4.45478 0.00000 0.00000 0.00907 0.01010 4.46488 Z20 2.04280 0.00000 0.00000 -0.00387 -0.00356 2.03924 X21 1.36331 0.00001 0.00000 0.00888 0.00862 1.37192 Y21 0.05172 -0.00001 0.00000 0.01344 0.01406 0.06578 Z21 2.50157 0.00000 0.00000 -0.00450 -0.00494 2.49664 X22 -0.35552 0.00001 0.00000 0.00961 0.00964 -0.34588 Y22 1.38440 0.00000 0.00000 0.01359 0.01408 1.39848 Z22 5.05525 -0.00001 0.00000 -0.00408 -0.00425 5.05100 X23 -8.74361 0.00000 0.00000 -0.00770 -0.00768 -8.75129 Y23 1.82844 -0.00008 0.00000 -0.01190 -0.01052 1.81792 Z23 4.40469 -0.00004 0.00000 0.00589 0.00630 4.41099 X24 -7.22920 -0.00006 0.00000 0.01206 0.01181 -7.21740 Y24 -1.15293 0.00005 0.00000 -0.00183 -0.00062 -1.15355 Z24 4.54428 -0.00003 0.00000 0.00761 0.00758 4.55185 X25 -10.50409 0.00009 0.00000 0.01072 0.01044 -10.49366 Y25 -0.96799 0.00003 0.00000 -0.02402 -0.02241 -0.99040 Z25 3.80679 0.00000 0.00000 0.00808 0.00827 3.81507 X26 -10.11262 0.00000 0.00000 -0.01468 -0.01476 -10.12739 Y26 3.57126 -0.00003 0.00000 -0.01926 -0.01725 3.55402 Z26 0.03435 0.00000 0.00000 0.00972 0.01041 0.04476 X27 -11.81819 0.00004 0.00000 0.00013 -0.00027 -11.81846 Y27 0.75672 0.00000 0.00000 -0.02778 -0.02553 0.73119 Z27 -0.60249 0.00000 0.00000 0.00669 0.00717 -0.59532 X28 -9.38051 -0.00001 0.00000 -0.00457 -0.00500 -9.38552 Y28 1.74980 0.00000 0.00000 -0.01346 -0.01119 1.73861 Z28 -2.69931 0.00005 0.00000 0.00821 0.00865 -2.69066 X29 3.34264 -0.00009 0.00000 0.00953 0.00956 3.35219 Y29 7.29763 -0.00001 0.00000 -0.00655 -0.00537 7.29226 Z29 -3.86914 0.00014 0.00000 -0.01328 -0.01300 -3.88214 X30 3.11671 0.00000 0.00000 0.01476 0.01513 3.13184 Y30 8.84202 0.00000 0.00000 0.00355 0.00440 8.84642 Z30 -0.89810 -0.00002 0.00000 -0.01859 -0.01812 -0.91622 X31 0.36565 0.00013 0.00000 0.01178 0.01194 0.37759 Y31 7.61377 -0.00004 0.00000 0.00503 0.00632 7.62009 Z31 -2.34732 0.00003 0.00000 -0.01334 -0.01283 -2.36015 X32 6.60423 -0.00009 0.00000 0.00522 0.00505 6.60928 Y32 4.08845 0.00003 0.00000 -0.00120 -0.00055 4.08790 Z32 -2.05750 0.00012 0.00000 0.00135 0.00105 -2.05644 X33 5.81069 0.00000 0.00000 -0.00156 -0.00170 5.80899 Y33 2.50184 0.00011 0.00000 0.00263 0.00302 2.50486 Z33 0.79503 -0.00010 0.00000 0.00073 0.00030 0.79532 X34 6.45865 0.00001 0.00000 0.00236 0.00254 6.46119 Y34 5.79772 0.00000 0.00000 0.00125 0.00158 5.79930 Z34 0.82446 -0.00001 0.00000 -0.00078 -0.00087 0.82359 X35 -0.44974 -0.00014 0.00000 -0.00795 -0.00874 -0.45848 Y35 -2.00103 0.00023 0.00000 0.01210 0.01350 -1.98753 Z35 -2.63382 -0.00030 0.00000 -0.01753 -0.01808 -2.65190 X36 1.04245 -0.00173 0.00000 -0.01295 -0.01384 1.02861 Y36 -4.58618 -0.00075 0.00000 0.01200 0.01299 -4.57320 Z36 -0.32442 0.00003 0.00000 -0.01733 -0.01828 -0.34270 X37 3.32451 0.00100 0.00000 -0.00112 -0.00203 3.32249 Y37 -4.01259 0.00003 0.00000 -0.00242 -0.00153 -4.01412 Z37 -1.39296 -0.00042 0.00000 -0.00848 -0.00951 -1.40247 X38 -2.01817 0.00007 0.00000 -0.00217 -0.00271 -2.02088 Y38 0.05605 0.00010 0.00000 0.00957 0.01103 0.06708 Z38 -1.85139 0.00026 0.00000 -0.00284 -0.00306 -1.85445 X39 -3.00312 0.00005 0.00000 -0.01165 -0.01236 -3.01548 Y39 -0.20803 -0.00010 0.00000 0.01537 0.01719 -0.19084 Z39 -4.13986 -0.00016 0.00000 -0.00100 -0.00119 -4.14105 X40 0.58691 -0.00022 0.00000 -0.02642 -0.02714 0.55977 Y40 -4.07071 -0.00003 0.00000 0.02362 0.02443 -4.04628 Z40 1.60369 -0.00008 0.00000 -0.02390 -0.02477 1.57893 X41 3.61539 0.00014 0.00000 0.00929 0.00820 3.62359 Y41 -4.60589 0.00005 0.00000 -0.01190 -0.01081 -4.61670 Z41 -3.33503 -0.00007 0.00000 -0.00446 -0.00558 -3.34061 X42 5.47367 -0.00002 0.00000 -0.00544 -0.00615 5.46752 Y42 -2.79678 -0.00002 0.00000 -0.00299 -0.00245 -2.79922 Z42 -0.19712 -0.00010 0.00000 -0.00251 -0.00354 -0.20067 X43 7.51905 -0.00003 0.00000 -0.00116 -0.00189 7.51715 Y43 -2.06626 0.00001 0.00000 0.00126 0.00178 -2.06448 Z43 -1.71432 0.00005 0.00000 0.00571 0.00464 -1.70968 X44 5.66699 0.00003 0.00000 -0.01243 -0.01295 5.65404 Y44 -2.50634 -0.00003 0.00000 -0.01178 -0.01156 -2.51790 Z44 2.43263 -0.00001 0.00000 -0.00114 -0.00215 2.43048 X45 9.68277 -0.00002 0.00000 -0.00471 -0.00528 9.67749 Y45 -1.04693 -0.00001 0.00000 -0.00174 -0.00155 -1.04848 Z45 -0.64532 0.00002 0.00000 0.01528 0.01419 -0.63114 X46 7.39619 0.00000 0.00000 0.00483 0.00394 7.40013 Y46 -2.30870 0.00001 0.00000 0.00754 0.00831 -2.30038 Z46 -3.74575 0.00004 0.00000 0.00474 0.00365 -3.74210 X47 7.82997 -0.00002 0.00000 -0.01595 -0.01630 7.81367 Y47 -1.48510 0.00001 0.00000 -0.01501 -0.01513 -1.50022 Z47 3.49618 -0.00004 0.00000 0.00844 0.00741 3.50359 X48 4.15277 0.00006 0.00000 -0.01476 -0.01526 4.13751 Y48 -3.14111 0.00002 0.00000 -0.01812 -0.01789 -3.15901 Z48 3.65637 -0.00003 0.00000 -0.00784 -0.00883 3.64754 X49 9.84087 -0.00005 0.00000 -0.01210 -0.01248 9.82839 Y49 -0.75288 -0.00002 0.00000 -0.00984 -0.00997 -0.76285 Z49 1.96148 0.00002 0.00000 0.01659 0.01552 1.97700 X50 11.24681 -0.00004 0.00000 -0.00144 -0.00203 11.24478 Y50 -0.48634 0.00000 0.00000 0.00243 0.00261 -0.48373 Z50 -1.84153 0.00004 0.00000 0.02189 0.02076 -1.82077 X51 7.96396 -0.00001 0.00000 -0.02126 -0.02147 7.94249 Y51 -1.27964 -0.00002 0.00000 -0.02312 -0.02348 -1.30312 Z51 5.52872 -0.00003 0.00000 0.00949 0.00848 5.53719 X52 11.53409 -0.00004 0.00000 -0.01449 -0.01474 11.51935 Y52 0.03391 -0.00001 0.00000 -0.01298 -0.01337 0.02054 Z52 2.80299 0.00001 0.00000 0.02401 0.02293 2.82592 X53 -0.16611 0.00091 0.00000 0.00203 0.00095 -0.16516 Y53 -5.98398 0.00060 0.00000 0.00151 0.00271 -5.98127 Z53 -1.19796 0.00072 0.00000 -0.00813 -0.00917 -1.20714 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.027140 0.001800 NO RMS Displacement 0.010381 0.001200 NO Predicted change in Energy=-1.692769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798017 -1.776806 -0.217451 2 8 0 -4.131239 -1.337974 -0.377965 3 6 0 -2.000014 -0.507888 0.105843 4 8 0 -2.982866 0.495789 0.230049 5 6 0 -0.416016 1.303877 -0.618955 6 8 0 0.940451 1.393463 -0.987049 7 6 0 -0.368118 1.526519 0.896429 8 8 0 0.812905 2.280008 1.095731 9 6 0 -0.232127 0.184120 1.600307 10 8 0 -1.310219 -0.709234 1.312042 11 6 0 -4.601450 -0.384636 1.803331 12 6 0 -5.281906 0.743282 -0.365277 13 6 0 -4.266042 -0.126363 0.339384 14 6 0 1.501727 2.399075 -0.156841 15 6 0 1.263668 3.787890 -0.737052 16 6 0 2.965009 2.094021 0.055691 17 1 0 -2.468945 -2.233406 -1.148851 18 1 0 -2.694885 -2.485872 0.609799 19 1 0 -1.010272 2.083211 -1.107668 20 1 0 -1.235538 2.080260 1.255971 21 1 0 0.713243 -0.260754 1.271415 22 1 0 -0.202421 0.304841 2.682958 23 1 0 -4.648732 0.561118 2.346983 24 1 0 -3.837093 -1.011052 2.266486 25 1 0 -5.568932 -0.885333 1.878947 26 1 0 -5.365968 1.708346 0.137420 27 1 0 -6.258911 0.256605 -0.354507 28 1 0 -4.966231 0.898425 -1.397695 29 1 0 1.776662 3.883924 -1.696171 30 1 0 1.652333 4.543922 -0.052321 31 1 0 0.198674 3.975762 -0.884966 32 1 0 3.495892 2.098965 -0.897688 33 1 0 3.065295 1.113475 0.517178 34 1 0 3.410009 2.846320 0.709521 35 8 0 -0.242013 -1.066757 -1.553388 36 6 0 0.539289 -2.551514 -0.471845 37 6 0 1.755786 -2.200973 -0.994111 38 6 0 -1.071038 -0.027360 -1.027890 39 8 0 -1.591494 -0.040974 -2.248020 40 1 0 0.286239 -2.376576 0.566763 41 1 0 1.920124 -2.414841 -2.045876 42 6 0 2.887687 -1.625818 -0.291097 43 6 0 3.976064 -1.158783 -1.041125 44 6 0 2.979647 -1.618142 1.109622 45 6 0 5.116397 -0.681769 -0.413579 46 1 0 3.919346 -1.174507 -2.124024 47 6 0 4.119621 -1.139952 1.734393 48 1 0 2.174106 -2.020384 1.712296 49 6 0 5.189571 -0.670590 0.975161 50 1 0 5.948737 -0.321198 -1.005759 51 1 0 4.182585 -1.144723 2.815876 52 1 0 6.082132 -0.303713 1.468207 53 1 0 -0.090070 -3.246522 -1.005128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3682399 0.1372660 0.1213030 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2846.7200950361 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.6681870694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001252 -0.000027 0.000340 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32808747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3304 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3291 3123. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11017747 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000790 -0.000036319 -0.000042180 2 8 0.000041308 0.000015606 0.000068356 3 6 -0.000018233 -0.000026026 -0.000043426 4 8 -0.000009668 -0.000035946 0.000009598 5 6 -0.000003062 -0.000007037 -0.000015130 6 8 -0.000021027 0.000008931 0.000019632 7 6 0.000002025 -0.000004255 -0.000006123 8 8 -0.000012022 -0.000017433 -0.000011793 9 6 -0.000000823 0.000001431 -0.000004263 10 8 -0.000021263 0.000014156 0.000007230 11 6 -0.000012069 0.000007434 0.000079708 12 6 -0.000028352 0.000029494 0.000013338 13 6 0.000012758 -0.000009826 -0.000009914 14 6 -0.000010452 0.000003203 0.000011083 15 6 0.000037100 0.000020736 0.000024765 16 6 0.000011033 0.000029764 -0.000017826 17 1 -0.000034825 0.000079613 0.000067124 18 1 -0.000032250 0.000033545 -0.000071753 19 1 0.000004114 -0.000009113 0.000004281 20 1 -0.000004416 -0.000005625 0.000001993 21 1 -0.000001737 0.000009694 -0.000009015 22 1 0.000000997 -0.000011124 -0.000005237 23 1 0.000023149 -0.000123558 -0.000053127 24 1 -0.000072778 0.000040309 -0.000030422 25 1 0.000097279 0.000050490 0.000004249 26 1 0.000015261 -0.000068984 -0.000029259 27 1 0.000071541 0.000036389 0.000010689 28 1 -0.000012073 0.000014855 0.000026499 29 1 0.000006278 0.000011175 -0.000024366 30 1 -0.000006689 -0.000022888 -0.000007136 31 1 -0.000072928 0.000015178 -0.000015456 32 1 0.000023487 -0.000000793 -0.000032265 33 1 0.000006400 -0.000054340 -0.000006749 34 1 0.000005386 0.000014720 -0.000011964 35 8 0.000101357 -0.000168734 0.000208386 36 6 0.001191926 0.000541600 0.000006030 37 6 -0.000634024 -0.000015873 0.000270822 38 6 -0.000040679 -0.000060938 -0.000199824 39 8 -0.000009659 0.000059790 0.000114908 40 1 0.000132877 0.000025146 0.000034717 41 1 -0.000087069 -0.000035654 0.000069262 42 6 0.000031766 0.000010891 0.000077687 43 6 0.000036100 0.000016564 -0.000014105 44 6 -0.000014454 0.000020650 0.000004574 45 6 -0.000003891 0.000016955 0.000007495 46 1 0.000006066 -0.000000669 -0.000007250 47 6 -0.000007375 -0.000001312 0.000027864 48 1 -0.000048643 -0.000011556 0.000020609 49 6 0.000022657 0.000015279 -0.000005082 50 1 0.000020018 0.000007529 -0.000009995 51 1 -0.000011059 0.000007679 0.000010618 52 1 0.000003737 0.000010359 0.000004976 53 1 -0.000672310 -0.000441157 -0.000522835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191926 RMS 0.000146578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14842 0.00009 0.00024 0.00059 0.00068 Eigenvalues --- 0.00100 0.00108 0.00135 0.00145 0.00178 Eigenvalues --- 0.00185 0.00219 0.00273 0.00289 0.00317 Eigenvalues --- 0.00408 0.00430 0.00616 0.00665 0.00715 Eigenvalues --- 0.00909 0.00965 0.01114 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.02002 0.02183 0.02423 Eigenvalues --- 0.02570 0.02579 0.02900 0.03040 0.03224 Eigenvalues --- 0.03280 0.03608 0.03697 0.04077 0.04444 Eigenvalues --- 0.04706 0.04772 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05800 0.05846 0.05936 Eigenvalues --- 0.06172 0.06452 0.06571 0.06773 0.07025 Eigenvalues --- 0.07299 0.07375 0.07826 0.08237 0.08445 Eigenvalues --- 0.08756 0.09242 0.09740 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10712 0.11283 Eigenvalues --- 0.11556 0.11678 0.12187 0.12448 0.12654 Eigenvalues --- 0.13187 0.13550 0.13681 0.14944 0.15636 Eigenvalues --- 0.16423 0.16885 0.17098 0.17902 0.18355 Eigenvalues --- 0.18452 0.19395 0.20591 0.20694 0.20894 Eigenvalues --- 0.21832 0.22065 0.22466 0.23279 0.24650 Eigenvalues --- 0.25253 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32841 0.36601 0.37159 0.38473 0.41719 Eigenvalues --- 0.43047 0.45446 0.45569 0.45956 0.49851 Eigenvalues --- 0.51687 0.54341 0.55143 0.56207 0.58612 Eigenvalues --- 0.60891 0.61680 0.63096 0.64485 0.66945 Eigenvalues --- 0.68375 0.70799 0.71028 0.74384 0.74543 Eigenvalues --- 0.76270 0.78431 0.78849 0.79673 0.80196 Eigenvalues --- 0.80688 0.83132 0.83923 0.84154 0.84960 Eigenvalues --- 0.85688 0.86111 0.86290 0.88168 0.89255 Eigenvalues --- 0.89926 0.90157 0.91297 0.93932 0.94246 Eigenvalues --- 1.00642 1.02698 1.03414 1.10683 1.14109 Eigenvalues --- 1.26385 1.30311 1.31309 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48299 0.48164 -0.42646 0.27450 -0.27240 Y39 X39 Z38 Z36 Y37 1 0.22266 -0.19921 -0.18395 -0.15454 0.14437 RFO step: Lambda0=1.209401920D-08 Lambda=-2.25662853D-05. Linear search not attempted -- option 19 set. TrRot= -0.000393 0.000173 -0.000654 -1.004323 -0.000418 1.004310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27602 0.00000 0.00000 0.00282 0.00238 -5.27364 Y1 -3.06697 -0.00004 0.00000 0.00059 0.00083 -3.06614 Z1 0.01834 -0.00004 0.00000 -0.01310 -0.01385 0.00448 X2 -7.79712 0.00004 0.00000 -0.00126 -0.00160 -7.79872 Y2 -2.27202 0.00002 0.00000 -0.00060 -0.00044 -2.27246 Z2 -0.35493 0.00007 0.00000 0.01234 0.01074 -0.34418 X3 -3.76579 -0.00002 0.00000 0.00332 0.00284 -3.76296 Y3 -0.61997 -0.00003 0.00000 0.00003 0.00038 -0.61959 Z3 0.37708 -0.00004 0.00000 -0.01159 -0.01287 0.36421 X4 -5.62252 -0.00001 0.00000 0.00315 0.00268 -5.61984 Y4 1.29107 -0.00004 0.00000 -0.00092 -0.00052 1.29055 Z4 0.42828 0.00001 0.00000 -0.00285 -0.00522 0.42306 X5 -0.78010 0.00000 0.00000 -0.00198 -0.00203 -0.78213 Y5 2.64762 -0.00001 0.00000 0.00393 0.00363 2.65125 Z5 -1.34527 -0.00002 0.00000 -0.01367 -0.01543 -1.36070 X6 1.77982 -0.00002 0.00000 -0.00272 -0.00261 1.77721 Y6 2.74540 0.00001 0.00000 0.00461 0.00403 2.74943 Z6 -2.06674 0.00002 0.00000 -0.01608 -0.01731 -2.08404 X7 -0.67593 0.00000 0.00000 0.00117 0.00050 -0.67543 Y7 3.35496 0.00000 0.00000 0.00125 0.00194 3.35690 Z7 1.46090 -0.00001 0.00000 -0.01344 -0.01543 1.44546 X8 1.55726 -0.00001 0.00000 -0.00082 -0.00152 1.55574 Y8 4.80914 -0.00002 0.00000 0.00479 0.00553 4.81467 Z8 1.68126 -0.00001 0.00000 -0.01578 -0.01779 1.66347 X9 -0.41180 0.00000 0.00000 0.00774 0.00668 -0.40512 Y9 0.96521 0.00000 0.00000 -0.00090 0.00035 0.96556 Z9 3.03881 0.00000 0.00000 -0.01746 -0.01854 3.02027 X10 -2.45120 -0.00002 0.00000 0.00943 0.00843 -2.44277 Y10 -0.76892 0.00001 0.00000 -0.00351 -0.00236 -0.77128 Z10 2.67691 0.00001 0.00000 -0.01519 -0.01612 2.66079 X11 -8.66636 -0.00001 0.00000 0.03216 0.03096 -8.63541 Y11 -0.06381 0.00001 0.00000 -0.00785 -0.00630 -0.07010 Z11 3.56868 0.00008 0.00000 0.02289 0.02033 3.58901 X12 -9.97257 -0.00003 0.00000 -0.00634 -0.00656 -9.97914 Y12 1.64378 0.00003 0.00000 -0.00086 -0.00080 1.64298 Z12 -0.71720 0.00001 0.00000 0.03782 0.03434 -0.68286 X13 -8.04600 0.00001 0.00000 0.00727 0.00671 -8.03930 Y13 0.14267 -0.00001 0.00000 -0.00253 -0.00198 0.14070 Z13 0.76408 -0.00001 0.00000 0.01791 0.01540 0.77948 X14 2.84747 -0.00001 0.00000 -0.00062 -0.00079 2.84667 Y14 4.79405 0.00000 0.00000 0.00336 0.00325 4.79729 Z14 -0.70263 0.00001 0.00000 -0.01595 -0.01766 -0.72029 X15 2.39156 0.00004 0.00000 0.00225 0.00242 2.39398 Y15 7.29467 0.00002 0.00000 0.00401 0.00342 7.29809 Z15 -2.05596 0.00002 0.00000 -0.01622 -0.01891 -2.07486 X16 5.61474 0.00001 0.00000 -0.00084 -0.00112 5.61362 Y16 4.26048 0.00003 0.00000 -0.00030 -0.00030 4.26018 Z16 -0.25825 -0.00002 0.00000 -0.01620 -0.01710 -0.27534 X17 -4.66240 -0.00003 0.00000 -0.00936 -0.00943 -4.67183 Y17 -4.10303 0.00008 0.00000 0.01278 0.01242 -4.09060 Z17 -1.64875 0.00007 0.00000 -0.02425 -0.02451 -1.67326 X18 -5.07322 -0.00003 0.00000 0.01700 0.01618 -5.05704 Y18 -4.24247 0.00003 0.00000 -0.00985 -0.00901 -4.25149 Z18 1.70781 -0.00007 0.00000 -0.02286 -0.02315 1.68466 X19 -1.90794 0.00000 0.00000 -0.00325 -0.00305 -1.91099 Y19 4.01993 -0.00001 0.00000 0.00451 0.00385 4.02378 Z19 -2.40719 0.00000 0.00000 -0.01153 -0.01403 -2.42122 X20 -2.31213 0.00000 0.00000 0.00048 -0.00031 -2.31243 Y20 4.46488 -0.00001 0.00000 -0.00196 -0.00104 4.46385 Z20 2.03924 0.00000 0.00000 -0.00932 -0.01207 2.02717 X21 1.37192 0.00000 0.00000 0.00724 0.00629 1.37822 Y21 0.06578 0.00001 0.00000 0.00237 0.00340 0.06918 Z21 2.49664 -0.00001 0.00000 -0.02367 -0.02404 2.47259 X22 -0.34588 0.00000 0.00000 0.01228 0.01078 -0.33510 Y22 1.39848 -0.00001 0.00000 -0.00399 -0.00204 1.39644 Z22 5.05100 -0.00001 0.00000 -0.01696 -0.01818 5.03281 X23 -8.75129 0.00002 0.00000 0.04655 0.04519 -8.70610 Y23 1.81792 -0.00012 0.00000 -0.01059 -0.00874 1.80918 Z23 4.41099 -0.00005 0.00000 0.02796 0.02471 4.43570 X24 -7.21740 -0.00007 0.00000 0.03620 0.03477 -7.18263 Y24 -1.15355 0.00004 0.00000 -0.01517 -0.01329 -1.16684 Z24 4.55185 -0.00003 0.00000 0.00712 0.00527 4.55712 X25 -10.49366 0.00010 0.00000 0.03197 0.03069 -10.46296 Y25 -0.99040 0.00005 0.00000 -0.00182 -0.00015 -0.99054 Z25 3.81507 0.00000 0.00000 0.03731 0.03466 3.84972 X26 -10.12739 0.00002 0.00000 -0.00061 -0.00097 -10.12836 Y26 3.55402 -0.00007 0.00000 -0.00277 -0.00243 3.55159 Z26 0.04476 -0.00003 0.00000 0.04280 0.03862 0.08338 X27 -11.81846 0.00007 0.00000 -0.00431 -0.00458 -11.82303 Y27 0.73119 0.00004 0.00000 -0.00213 -0.00199 0.72920 Z27 -0.59532 0.00001 0.00000 0.05254 0.04897 -0.54634 X28 -9.38552 -0.00001 0.00000 -0.02405 -0.02382 -9.40934 Y28 1.73861 0.00001 0.00000 0.00369 0.00305 1.74165 Z28 -2.69066 0.00003 0.00000 0.03301 0.02963 -2.66103 X29 3.35219 0.00001 0.00000 0.00488 0.00546 3.35765 Y29 7.29226 0.00001 0.00000 0.00402 0.00278 7.29504 Z29 -3.88214 -0.00002 0.00000 -0.01516 -0.01764 -3.89978 X30 3.13184 -0.00001 0.00000 0.00172 0.00166 3.13349 Y30 8.84642 -0.00002 0.00000 0.00315 0.00296 8.84938 Z30 -0.91622 -0.00001 0.00000 -0.01489 -0.01797 -0.93419 X31 0.37759 -0.00007 0.00000 0.00236 0.00260 0.38019 Y31 7.62009 0.00002 0.00000 0.00519 0.00452 7.62461 Z31 -2.36015 -0.00002 0.00000 -0.01907 -0.02233 -2.38247 X32 6.60928 0.00002 0.00000 -0.00125 -0.00112 6.60815 Y32 4.08790 0.00000 0.00000 -0.00370 -0.00434 4.08356 Z32 -2.05644 -0.00003 0.00000 -0.01643 -0.01704 -2.07348 X33 5.80899 0.00001 0.00000 -0.00335 -0.00389 5.80510 Y33 2.50486 -0.00005 0.00000 -0.00009 0.00029 2.50515 Z33 0.79532 -0.00001 0.00000 -0.01466 -0.01489 0.78043 X34 6.46119 0.00001 0.00000 0.00196 0.00146 6.46265 Y34 5.79930 0.00001 0.00000 -0.00047 -0.00010 5.79920 Z34 0.82359 -0.00001 0.00000 -0.01801 -0.01926 0.80433 X35 -0.45848 0.00010 0.00000 0.00081 0.00099 -0.45748 Y35 -1.98753 -0.00017 0.00000 0.00454 0.00378 -1.98375 Z35 -2.65190 0.00021 0.00000 -0.01328 -0.01334 -2.66524 X36 1.02861 0.00119 0.00000 0.00104 0.00067 1.02928 Y36 -4.57320 0.00054 0.00000 -0.00577 -0.00574 -4.57894 Z36 -0.34270 0.00001 0.00000 -0.02553 -0.02434 -0.36704 X37 3.32249 -0.00063 0.00000 0.00053 0.00040 3.32289 Y37 -4.01412 -0.00002 0.00000 0.00852 0.00815 -4.00597 Z37 -1.40247 0.00027 0.00000 -0.01252 -0.01101 -1.41348 X38 -2.02088 -0.00004 0.00000 -0.00111 -0.00108 -2.02196 Y38 0.06708 -0.00006 0.00000 0.00361 0.00315 0.07023 Z38 -1.85445 -0.00020 0.00000 -0.01375 -0.01488 -1.86933 X39 -3.01548 -0.00001 0.00000 -0.00213 -0.00160 -3.01708 Y39 -0.19084 0.00006 0.00000 0.00378 0.00253 -0.18831 Z39 -4.14105 0.00011 0.00000 -0.01238 -0.01364 -4.15469 X40 0.55977 0.00013 0.00000 -0.00290 -0.00370 0.55607 Y40 -4.04628 0.00003 0.00000 -0.02303 -0.02231 -4.06859 Z40 1.57893 0.00003 0.00000 -0.02160 -0.02069 1.55823 X41 3.62359 -0.00009 0.00000 0.00714 0.00744 3.63102 Y41 -4.61670 -0.00004 0.00000 0.02546 0.02440 -4.59229 Z41 -3.34061 0.00007 0.00000 -0.01629 -0.01451 -3.35512 X42 5.46752 0.00003 0.00000 -0.00478 -0.00516 5.46236 Y42 -2.79922 0.00001 0.00000 0.00036 0.00040 -2.79883 Z42 -0.20067 0.00008 0.00000 0.00660 0.00816 -0.19251 X43 7.51715 0.00004 0.00000 0.00533 0.00529 7.52245 Y43 -2.06448 0.00002 0.00000 0.00370 0.00318 -2.06131 Z43 -1.70968 -0.00001 0.00000 0.02203 0.02380 -1.68589 X44 5.65404 -0.00001 0.00000 -0.02194 -0.02292 5.63112 Y44 -2.51790 0.00002 0.00000 -0.00619 -0.00523 -2.52313 Z44 2.43048 0.00000 0.00000 0.00847 0.00998 2.44046 X45 9.67749 0.00000 0.00000 -0.00162 -0.00190 9.67559 Y45 -1.04848 0.00002 0.00000 0.00072 0.00056 -1.04792 Z45 -0.63114 0.00001 0.00000 0.03872 0.04061 -0.59053 X46 7.40013 0.00001 0.00000 0.01856 0.01898 7.41910 Y46 -2.30038 0.00000 0.00000 0.00915 0.00791 -2.29247 Z46 -3.74210 -0.00001 0.00000 0.02069 0.02251 -3.71959 X47 7.81367 -0.00001 0.00000 -0.02953 -0.03073 7.78294 Y47 -1.50022 0.00000 0.00000 -0.00779 -0.00647 -1.50669 Z47 3.50359 0.00003 0.00000 0.02506 0.02669 3.53028 X48 4.13751 -0.00005 0.00000 -0.03006 -0.03132 4.10619 Y48 -3.15901 -0.00001 0.00000 -0.00841 -0.00700 -3.16601 Z48 3.64754 0.00002 0.00000 -0.00273 -0.00135 3.64619 X49 9.82839 0.00002 0.00000 -0.01935 -0.02020 9.80819 Y49 -0.76285 0.00002 0.00000 -0.00417 -0.00341 -0.76627 Z49 1.97700 -0.00001 0.00000 0.04015 0.04197 2.01897 X50 11.24478 0.00002 0.00000 0.00629 0.00629 11.25107 Y50 -0.48373 0.00001 0.00000 0.00322 0.00262 -0.48111 Z50 -1.82077 -0.00001 0.00000 0.05035 0.05240 -1.76837 X51 7.94249 -0.00001 0.00000 -0.04363 -0.04529 7.89721 Y51 -1.30312 0.00001 0.00000 -0.01160 -0.00957 -1.31269 Z51 5.53719 0.00001 0.00000 0.02628 0.02786 5.56505 X52 11.51935 0.00000 0.00000 -0.02546 -0.02650 11.49285 Y52 0.02054 0.00001 0.00000 -0.00517 -0.00413 0.01640 Z52 2.82592 0.00000 0.00000 0.05311 0.05503 2.88095 X53 -0.16516 -0.00067 0.00000 -0.00474 -0.00493 -0.17009 Y53 -5.98127 -0.00044 0.00000 0.00668 0.00641 -5.97486 Z53 -1.20714 -0.00052 0.00000 -0.04798 -0.04656 -1.25370 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.055033 0.001800 NO RMS Displacement 0.017205 0.001200 NO Predicted change in Energy=-1.157741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.796834 -1.774313 -0.230821 2 8 0 -4.132214 -1.336517 -0.375756 3 6 0 -1.998181 -0.507367 0.098490 4 8 0 -2.980874 0.495012 0.231844 5 6 0 -0.416754 1.309309 -0.619808 6 8 0 0.939242 1.400659 -0.989121 7 6 0 -0.366722 1.523972 0.896486 8 8 0 0.813489 2.278311 1.097671 9 6 0 -0.227365 0.177607 1.592308 10 8 0 -1.304857 -0.715741 1.301540 11 6 0 -4.583943 -0.396906 1.814994 12 6 0 -5.285141 0.743378 -0.340388 13 6 0 -4.262034 -0.129311 0.349693 14 6 0 1.502095 2.401882 -0.154732 15 6 0 1.265724 3.793599 -0.728976 16 6 0 2.965250 2.093656 0.055740 17 1 0 -2.474544 -2.219924 -1.169496 18 1 0 -2.686111 -2.491919 0.587650 19 1 0 -1.011643 2.091071 -1.103833 20 1 0 -1.234284 2.074444 1.260645 21 1 0 0.717560 -0.263997 1.258147 22 1 0 -0.194929 0.291991 2.675563 23 1 0 -4.623246 0.544777 2.365284 24 1 0 -3.817429 -1.028470 2.266529 25 1 0 -5.551658 -0.895324 1.896637 26 1 0 -5.365814 1.705004 0.169021 27 1 0 -6.261220 0.255405 -0.323767 28 1 0 -4.979070 0.905572 -1.374532 29 1 0 1.779868 3.893597 -1.687251 30 1 0 1.654476 4.546053 -0.040448 31 1 0 0.200799 3.983135 -0.877215 32 1 0 3.495656 2.100817 -0.898067 33 1 0 3.064101 1.111131 0.513780 34 1 0 3.412094 2.843030 0.711730 35 8 0 -0.242092 -1.057013 -1.564271 36 6 0 0.539308 -2.551351 -0.496381 37 6 0 1.755443 -2.192046 -1.009823 38 6 0 -1.071742 -0.020164 -1.034364 39 8 0 -1.593085 -0.028372 -2.253668 40 1 0 0.284489 -2.390136 0.544142 41 1 0 1.922945 -2.392288 -2.063575 42 6 0 2.884817 -1.625552 -0.295056 43 6 0 3.978412 -1.154646 -1.035029 44 6 0 2.968077 -1.627492 1.106240 45 6 0 5.115307 -0.683103 -0.397147 46 1 0 3.928394 -1.162742 -2.118343 47 6 0 4.104283 -1.154031 1.741376 48 1 0 2.158338 -2.032685 1.701355 49 6 0 5.179486 -0.680587 0.992048 50 1 0 5.951730 -0.319509 -0.981715 51 1 0 4.160081 -1.165553 2.823203 52 1 0 6.069002 -0.317297 1.493174 53 1 0 -0.093366 -3.236101 -1.043619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674459 0.1374450 0.1214660 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.1042083049 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0522809544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001997 -0.000057 0.000134 Ang= -0.23 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32848443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3292. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3306 323. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3293 312. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018216 A.U. after 11 cycles NFock= 11 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=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 -0.000017722 0.000069784 0.000046255 2 8 -0.000035235 0.000001272 -0.000066837 3 6 -0.000004548 0.000023718 0.000036803 4 8 0.000019254 -0.000003404 -0.000007114 5 6 -0.000000501 0.000000680 0.000013167 6 8 0.000016869 -0.000009393 -0.000012178 7 6 0.000002369 -0.000002630 0.000014884 8 8 0.000013380 -0.000004601 -0.000046030 9 6 0.000000249 -0.000006208 -0.000004463 10 8 0.000016126 -0.000006745 -0.000010958 11 6 0.000034861 -0.000007338 -0.000112928 12 6 0.000008461 -0.000017669 0.000010477 13 6 0.000000088 0.000010469 0.000010484 14 6 0.000013119 0.000003598 -0.000004200 15 6 -0.000051503 -0.000033337 -0.000034043 16 6 -0.000022813 -0.000028179 -0.000012948 17 1 0.000027115 -0.000088277 -0.000099106 18 1 0.000031318 -0.000036372 0.000071085 19 1 -0.000006616 0.000000284 -0.000000666 20 1 0.000019330 -0.000005283 -0.000000972 21 1 -0.000008140 -0.000009762 -0.000003034 22 1 -0.000000168 -0.000002974 0.000002348 23 1 -0.000012603 0.000185825 0.000084390 24 1 0.000126128 -0.000069615 0.000050649 25 1 -0.000144162 -0.000067055 0.000004561 26 1 -0.000001708 0.000043235 0.000025998 27 1 -0.000035551 -0.000003116 0.000001216 28 1 0.000006736 -0.000004744 -0.000023229 29 1 -0.000045055 -0.000004325 0.000065548 30 1 -0.000006114 0.000018078 0.000007081 31 1 0.000088030 -0.000027072 0.000029881 32 1 -0.000042525 0.000009910 0.000039855 33 1 -0.000010256 0.000077872 -0.000045818 34 1 -0.000009618 -0.000015042 -0.000008906 35 8 -0.000072338 0.000129834 -0.000166048 36 6 -0.001020987 -0.000485748 -0.000076125 37 6 0.000485397 -0.000007737 -0.000213088 38 6 0.000027839 0.000037357 0.000171250 39 8 0.000008089 -0.000064375 -0.000096026 40 1 -0.000090648 -0.000024975 -0.000009697 41 1 0.000070253 0.000033449 -0.000060495 42 6 -0.000047359 -0.000008695 -0.000042676 43 6 -0.000010704 -0.000002923 -0.000005257 44 6 -0.000002335 -0.000013619 -0.000001175 45 6 0.000013439 -0.000003078 0.000001612 46 1 0.000004584 -0.000001477 -0.000002058 47 6 0.000000272 0.000005040 0.000001013 48 1 0.000017662 0.000004034 0.000003780 49 6 0.000002891 0.000003713 0.000000443 50 1 0.000009863 0.000003877 -0.000000733 51 1 0.000002220 0.000004385 0.000008085 52 1 0.000008309 0.000006749 0.000006963 53 1 0.000624955 0.000392607 0.000458978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020987 RMS 0.000128594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14843 -0.00007 0.00027 0.00060 0.00069 Eigenvalues --- 0.00100 0.00108 0.00135 0.00145 0.00178 Eigenvalues --- 0.00185 0.00219 0.00274 0.00289 0.00317 Eigenvalues --- 0.00409 0.00430 0.00620 0.00665 0.00717 Eigenvalues --- 0.00912 0.00965 0.01115 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.02013 0.02184 0.02423 Eigenvalues --- 0.02570 0.02579 0.02906 0.03040 0.03224 Eigenvalues --- 0.03280 0.03609 0.03697 0.04077 0.04444 Eigenvalues --- 0.04706 0.04771 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05800 0.05846 0.05936 Eigenvalues --- 0.06172 0.06452 0.06571 0.06773 0.07025 Eigenvalues --- 0.07299 0.07375 0.07826 0.08237 0.08445 Eigenvalues --- 0.08756 0.09242 0.09741 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10712 0.11283 Eigenvalues --- 0.11557 0.11678 0.12191 0.12450 0.12655 Eigenvalues --- 0.13187 0.13551 0.13681 0.14944 0.15636 Eigenvalues --- 0.16423 0.16887 0.17101 0.17902 0.18355 Eigenvalues --- 0.18452 0.19395 0.20590 0.20694 0.20895 Eigenvalues --- 0.21833 0.22065 0.22465 0.23280 0.24650 Eigenvalues --- 0.25252 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32842 0.36602 0.37158 0.38473 0.41718 Eigenvalues --- 0.43048 0.45446 0.45569 0.45956 0.49850 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58612 Eigenvalues --- 0.60891 0.61681 0.63098 0.64485 0.66946 Eigenvalues --- 0.68375 0.70799 0.71028 0.74384 0.74544 Eigenvalues --- 0.76271 0.78433 0.78850 0.79674 0.80195 Eigenvalues --- 0.80688 0.83124 0.83925 0.84154 0.84960 Eigenvalues --- 0.85685 0.86112 0.86290 0.88167 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93934 0.94247 Eigenvalues --- 1.00643 1.02698 1.03416 1.10684 1.14109 Eigenvalues --- 1.26390 1.30311 1.31311 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48301 0.48171 -0.42653 0.27449 -0.27238 Y39 X39 Z38 Z36 Y37 1 0.22256 -0.19918 -0.18392 -0.15443 0.14433 RFO step: Lambda0=2.257356593D-09 Lambda=-6.57997879D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 TrRot= -0.001657 0.001713 -0.001493 -1.080202 0.000158 1.080271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27364 -0.00002 0.00000 0.00870 0.00725 -5.26639 Y1 -3.06614 0.00007 0.00000 -0.00097 0.00038 -3.06576 Z1 0.00448 0.00005 0.00000 -0.00279 -0.00432 0.00016 X2 -7.79872 -0.00004 0.00000 0.00248 0.00096 -7.79776 Y2 -2.27246 0.00000 0.00000 -0.01182 -0.01061 -2.28307 Z2 -0.34418 -0.00007 0.00000 0.01767 0.01644 -0.32775 X3 -3.76296 0.00000 0.00000 0.00067 -0.00092 -3.76388 Y3 -0.61959 0.00002 0.00000 0.00517 0.00657 -0.61302 Z3 0.36421 0.00004 0.00000 -0.00902 -0.01032 0.35389 X4 -5.61984 0.00002 0.00000 -0.00635 -0.00806 -5.62790 Y4 1.29055 0.00000 0.00000 -0.00218 -0.00092 1.28963 Z4 0.42306 -0.00001 0.00000 -0.00562 -0.00651 0.41654 X5 -0.78213 0.00000 0.00000 -0.00053 -0.00247 -0.78460 Y5 2.65125 0.00000 0.00000 0.00716 0.00902 2.66026 Z5 -1.36070 0.00001 0.00000 -0.01580 -0.01687 -1.37757 X6 1.77721 0.00002 0.00000 0.00785 0.00584 1.78305 Y6 2.74943 -0.00001 0.00000 -0.00832 -0.00619 2.74324 Z6 -2.08404 -0.00001 0.00000 0.00910 0.00785 -2.07619 X7 -0.67543 0.00000 0.00000 -0.01994 -0.02173 -0.69716 Y7 3.35690 0.00000 0.00000 0.01923 0.02070 3.37760 Z7 1.44546 0.00001 0.00000 -0.01971 -0.02068 1.42478 X8 1.55574 0.00001 0.00000 -0.03540 -0.03727 1.51847 Y8 4.81467 0.00000 0.00000 0.04187 0.04346 4.85813 Z8 1.66347 -0.00005 0.00000 -0.01804 -0.01897 1.64450 X9 -0.40512 0.00000 0.00000 -0.00623 -0.00773 -0.41285 Y9 0.96556 -0.00001 0.00000 0.02580 0.02707 0.99262 Z9 3.02027 0.00000 0.00000 -0.01117 -0.01250 3.00777 X10 -2.44277 0.00002 0.00000 0.00683 0.00542 -2.43735 Y10 -0.77128 -0.00001 0.00000 0.01024 0.01142 -0.75986 Z10 2.66079 -0.00001 0.00000 -0.01212 -0.01353 2.64725 X11 -8.63541 0.00003 0.00000 0.02611 0.02473 -8.61068 Y11 -0.07010 -0.00001 0.00000 -0.01148 -0.01087 -0.08097 Z11 3.58901 -0.00011 0.00000 0.02257 0.02171 3.61071 X12 -9.97914 0.00001 0.00000 -0.01828 -0.02010 -9.99923 Y12 1.64298 -0.00002 0.00000 -0.02227 -0.02116 1.62182 Z12 -0.68286 0.00001 0.00000 0.03269 0.03217 -0.65069 X13 -8.03930 0.00000 0.00000 0.00154 -0.00007 -8.03936 Y13 0.14070 0.00001 0.00000 -0.01178 -0.01074 0.12995 Z13 0.77948 0.00001 0.00000 0.01716 0.01628 0.79576 X14 2.84667 0.00001 0.00000 0.00244 0.00039 2.84707 Y14 4.79729 0.00000 0.00000 0.00008 0.00209 4.79938 Z14 -0.72029 0.00000 0.00000 0.00128 0.00024 -0.72004 X15 2.39398 -0.00005 0.00000 0.04254 0.04022 2.43420 Y15 7.29809 -0.00003 0.00000 -0.01395 -0.01178 7.28631 Z15 -2.07486 -0.00003 0.00000 -0.03761 -0.03827 -2.11314 X16 5.61362 -0.00002 0.00000 -0.00807 -0.01004 5.60358 Y16 4.26018 -0.00003 0.00000 -0.01509 -0.01295 4.24723 Z16 -0.27534 -0.00001 0.00000 0.05135 0.05003 -0.22531 X17 -4.67183 0.00003 0.00000 0.00070 -0.00080 -4.67262 Y17 -4.09060 -0.00009 0.00000 0.00485 0.00647 -4.08414 Z17 -1.67326 -0.00010 0.00000 -0.00940 -0.01111 -1.68437 X18 -5.05704 0.00003 0.00000 0.02663 0.02539 -5.03165 Y18 -4.25149 -0.00004 0.00000 -0.00333 -0.00221 -4.25369 Z18 1.68466 0.00007 0.00000 -0.00653 -0.00824 1.67642 X19 -1.91099 -0.00001 0.00000 0.01644 0.01432 -1.89667 Y19 4.02378 0.00000 0.00000 0.00813 0.01005 4.03383 Z19 -2.42122 0.00000 0.00000 -0.03307 -0.03386 -2.45507 X20 -2.31243 0.00002 0.00000 -0.03130 -0.03312 -2.34556 Y20 4.46385 -0.00001 0.00000 0.00730 0.00857 4.47241 Z20 2.02717 0.00000 0.00000 -0.02988 -0.03058 1.99659 X21 1.37822 -0.00001 0.00000 0.00099 -0.00049 1.37773 Y21 0.06918 -0.00001 0.00000 0.03439 0.03585 0.10504 Z21 2.47259 0.00000 0.00000 -0.00276 -0.00434 2.46826 X22 -0.33510 0.00000 0.00000 -0.01518 -0.01657 -0.35167 Y22 1.39644 0.00000 0.00000 0.03363 0.03462 1.43106 Z22 5.03281 0.00000 0.00000 -0.01250 -0.01377 5.01904 X23 -8.70610 -0.00001 0.00000 0.01352 0.01207 -8.69403 Y23 1.80918 0.00019 0.00000 -0.00932 -0.00883 1.80035 Z23 4.43570 0.00008 0.00000 0.01929 0.01870 4.45440 X24 -7.18263 0.00013 0.00000 0.04524 0.04401 -7.13863 Y24 -1.16684 -0.00007 0.00000 0.00465 0.00523 -1.16161 Z24 4.55712 0.00005 0.00000 0.01392 0.01279 4.56991 X25 -10.46296 -0.00014 0.00000 0.03638 0.03508 -10.42788 Y25 -0.99054 -0.00007 0.00000 -0.02960 -0.02915 -1.01970 Z25 3.84972 0.00000 0.00000 0.03827 0.03741 3.88713 X26 -10.12836 0.00000 0.00000 -0.02031 -0.02221 -10.15057 Y26 3.55159 0.00004 0.00000 -0.02230 -0.02131 3.53028 Z26 0.08338 0.00003 0.00000 0.03145 0.03120 0.11458 X27 -11.82303 -0.00004 0.00000 -0.01240 -0.01414 -11.83718 Y27 0.72920 0.00000 0.00000 -0.03072 -0.02976 0.69944 Z27 -0.54634 0.00000 0.00000 0.05124 0.05072 -0.49562 X28 -9.40934 0.00001 0.00000 -0.03759 -0.03956 -9.44890 Y28 1.74165 0.00000 0.00000 -0.02202 -0.02060 1.72105 Z28 -2.66103 -0.00002 0.00000 0.02730 0.02675 -2.63428 X29 3.35765 -0.00005 0.00000 0.08081 0.07835 3.43601 Y29 7.29504 0.00000 0.00000 -0.04043 -0.03793 7.25710 Z29 -3.89978 0.00007 0.00000 -0.01769 -0.01843 -3.91821 X30 3.13349 -0.00001 0.00000 0.02617 0.02382 3.15731 Y30 8.84938 0.00002 0.00000 -0.00372 -0.00166 8.84772 Z30 -0.93419 0.00001 0.00000 -0.04083 -0.04132 -0.97551 X31 0.38019 0.00009 0.00000 0.05020 0.04783 0.42802 Y31 7.62461 -0.00003 0.00000 -0.00892 -0.00684 7.61777 Z31 -2.38247 0.00003 0.00000 -0.08347 -0.08394 -2.46641 X32 6.60815 -0.00004 0.00000 0.01680 0.01472 6.62287 Y32 4.08356 0.00001 0.00000 -0.05891 -0.05646 4.02710 Z32 -2.07348 0.00004 0.00000 0.06928 0.06785 -2.00563 X33 5.80510 -0.00001 0.00000 -0.03775 -0.03951 5.76559 Y33 2.50515 0.00008 0.00000 0.00416 0.00615 2.51130 Z33 0.78043 -0.00005 0.00000 0.08950 0.08793 0.86836 X34 6.46265 -0.00001 0.00000 -0.01111 -0.01310 6.44955 Y34 5.79920 -0.00002 0.00000 -0.00126 0.00079 5.79999 Z34 0.80433 -0.00001 0.00000 0.03416 0.03299 0.83732 X35 -0.45748 -0.00007 0.00000 -0.01062 -0.01234 -0.46982 Y35 -1.98375 0.00013 0.00000 0.01174 0.01380 -1.96995 Z35 -2.66524 -0.00017 0.00000 -0.02396 -0.02569 -2.69094 X36 1.02928 -0.00102 0.00000 -0.00411 -0.00548 1.02380 Y36 -4.57894 -0.00049 0.00000 0.01364 0.01547 -4.56346 Z36 -0.36704 -0.00008 0.00000 -0.02521 -0.02741 -0.39445 X37 3.32289 0.00049 0.00000 0.00089 -0.00059 3.32230 Y37 -4.00597 -0.00001 0.00000 0.01295 0.01510 -3.99087 Z37 -1.41348 -0.00021 0.00000 -0.01776 -0.02005 -1.43354 X38 -2.02196 0.00003 0.00000 -0.00611 -0.00791 -2.02987 Y38 0.07023 0.00004 0.00000 0.00885 0.01068 0.08091 Z38 -1.86933 0.00017 0.00000 -0.01341 -0.01474 -1.88407 X39 -3.01708 0.00001 0.00000 -0.01443 -0.01639 -3.03347 Y39 -0.18831 -0.00006 0.00000 0.01170 0.01378 -0.17453 Z39 -4.15469 -0.00010 0.00000 -0.01121 -0.01250 -4.16719 X40 0.55607 -0.00009 0.00000 -0.01074 -0.01200 0.54407 Y40 -4.06859 -0.00002 0.00000 0.01478 0.01632 -4.05228 Z40 1.55823 -0.00001 0.00000 -0.02700 -0.02910 1.52913 X41 3.63102 0.00007 0.00000 0.00766 0.00607 3.63709 Y41 -4.59229 0.00003 0.00000 0.01590 0.01833 -4.57396 Z41 -3.35512 -0.00006 0.00000 -0.01782 -0.02022 -3.37534 X42 5.46236 -0.00005 0.00000 -0.00220 -0.00367 5.45868 Y42 -2.79883 -0.00001 0.00000 0.00742 0.00954 -2.78929 Z42 -0.19251 -0.00004 0.00000 -0.00719 -0.00948 -0.20199 X43 7.52245 -0.00001 0.00000 0.00360 0.00196 7.52441 Y43 -2.06131 0.00000 0.00000 0.01216 0.01463 -2.04668 Z43 -1.68589 -0.00001 0.00000 0.00296 0.00062 -1.68526 X44 5.63112 0.00000 0.00000 -0.00890 -0.01020 5.62092 Y44 -2.52313 -0.00001 0.00000 -0.00869 -0.00692 -2.53005 Z44 2.44046 0.00000 0.00000 -0.00490 -0.00716 2.43330 X45 9.67559 0.00001 0.00000 0.00257 0.00094 9.67653 Y45 -1.04792 0.00000 0.00000 0.00152 0.00399 -1.04393 Z45 -0.59053 0.00000 0.00000 0.01517 0.01281 -0.57771 X46 7.41910 0.00000 0.00000 0.00925 0.00748 7.42658 Y46 -2.29247 0.00000 0.00000 0.02380 0.02654 -2.26593 Z46 -3.71959 0.00000 0.00000 0.00126 -0.00111 -3.72069 X47 7.78294 0.00000 0.00000 -0.00943 -0.01072 7.77222 Y47 -1.50669 0.00001 0.00000 -0.02036 -0.01860 -1.52529 Z47 3.53028 0.00000 0.00000 0.00740 0.00512 3.53540 X48 4.10619 0.00002 0.00000 -0.01362 -0.01478 4.09140 Y48 -3.16601 0.00000 0.00000 -0.01303 -0.01154 -3.17755 Z48 3.64619 0.00000 0.00000 -0.01302 -0.01526 3.63093 X49 9.80819 0.00000 0.00000 -0.00380 -0.00526 9.80294 Y49 -0.76627 0.00000 0.00000 -0.01496 -0.01285 -0.77911 Z49 2.01897 0.00000 0.00000 0.01737 0.01504 2.03401 X50 11.25107 0.00001 0.00000 0.00732 0.00557 11.25664 Y50 -0.48111 0.00000 0.00000 0.00518 0.00792 -0.47319 Z50 -1.76837 0.00000 0.00000 0.02303 0.02063 -1.74774 X51 7.89721 0.00000 0.00000 -0.01429 -0.01544 7.88177 Y51 -1.31269 0.00000 0.00000 -0.03372 -0.03224 -1.34493 Z51 5.56505 0.00001 0.00000 0.00905 0.00678 5.57183 X52 11.49285 0.00001 0.00000 -0.00406 -0.00550 11.48735 Y52 0.01640 0.00001 0.00000 -0.02453 -0.02242 -0.00601 Z52 2.88095 0.00001 0.00000 0.02688 0.02453 2.90549 X53 -0.17009 0.00062 0.00000 0.00707 0.00573 -0.16436 Y53 -5.97486 0.00039 0.00000 0.00811 0.00999 -5.96487 Z53 -1.25370 0.00046 0.00000 -0.02401 -0.02633 -1.28002 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.087930 0.001800 NO RMS Displacement 0.023732 0.001200 NO Predicted change in Energy=-4.022772D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.792520 -1.773606 -0.234062 2 8 0 -4.130950 -1.341787 -0.368888 3 6 0 -1.997467 -0.503800 0.093548 4 8 0 -2.983347 0.494977 0.228791 5 6 0 -0.415408 1.313980 -0.626288 6 8 0 0.945111 1.395298 -0.982886 7 6 0 -0.375948 1.533968 0.888770 8 8 0 0.796461 2.299299 1.093018 9 6 0 -0.230326 0.189934 1.588440 10 8 0 -1.301337 -0.710706 1.295301 11 6 0 -4.570278 -0.403798 1.825148 12 6 0 -5.293721 0.732411 -0.324901 13 6 0 -4.260783 -0.135044 0.357231 14 6 0 1.505458 2.400386 -0.151180 15 6 0 1.291364 3.787483 -0.745522 16 6 0 2.962684 2.080361 0.084930 17 1 0 -2.474427 -2.215209 -1.176174 18 1 0 -2.672945 -2.492983 0.581803 19 1 0 -1.000686 2.097943 -1.118838 20 1 0 -1.249291 2.078943 1.247074 21 1 0 0.718246 -0.247902 1.259120 22 1 0 -0.202868 0.307621 2.671515 23 1 0 -4.615851 0.538791 2.374553 24 1 0 -3.794105 -1.027200 2.272792 25 1 0 -5.532912 -0.912149 1.913377 26 1 0 -5.375062 1.693725 0.184600 27 1 0 -6.267023 0.239489 -0.299658 28 1 0 -4.997466 0.895706 -1.361695 29 1 0 1.826030 3.872888 -1.694485 30 1 0 1.671694 4.544730 -0.057431 31 1 0 0.230755 3.982970 -0.917745 32 1 0 3.506473 2.063908 -0.861691 33 1 0 3.045049 1.105408 0.563288 34 1 0 3.408211 2.837194 0.733377 35 8 0 -0.247148 -1.048803 -1.576671 36 6 0 0.536537 -2.543389 -0.510300 37 6 0 1.755654 -2.185148 -1.019208 38 6 0 -1.073998 -0.014027 -1.040762 39 8 0 -1.599404 -0.019571 -2.258927 40 1 0 0.278009 -2.382162 0.529384 41 1 0 1.926925 -2.383085 -2.072926 42 6 0 2.883484 -1.623383 -0.298418 43 6 0 3.980605 -1.150587 -1.032076 44 6 0 2.962781 -1.635102 1.103183 45 6 0 5.117008 -0.686493 -0.387661 46 1 0 3.933892 -1.151562 -2.115638 47 6 0 4.098763 -1.169641 1.744841 48 1 0 2.150162 -2.042136 1.693208 49 6 0 5.177405 -0.693927 1.001766 50 1 0 5.956303 -0.321429 -0.967344 51 1 0 4.151664 -1.189190 2.826777 52 1 0 6.066821 -0.337123 1.507907 53 1 0 -0.090463 -3.230316 -1.057927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3670496 0.1374117 0.1214984 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2846.9857770917 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9338070557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000441 0.000117 0.000241 Ang= -0.06 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32749248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3265. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2498 2216. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3265. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 549 376. Error on total polarization charges = 0.01317 SCF Done: E(RwB97XD) = -1304.11016352 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016421 -0.000035961 0.000062864 2 8 -0.000019852 -0.000038988 -0.000063005 3 6 0.000005729 0.000000028 0.000021838 4 8 -0.000043605 -0.000002794 -0.000000733 5 6 0.000017640 0.000034206 -0.000027002 6 8 -0.000092681 0.000018629 0.000106774 7 6 0.000014193 -0.000003780 -0.000011109 8 8 0.000140639 -0.000024609 -0.000376099 9 6 -0.000005573 -0.000008583 0.000004442 10 8 0.000034520 0.000005625 0.000026626 11 6 -0.000053859 -0.000021017 0.000158513 12 6 0.000085084 -0.000093680 0.000006131 13 6 -0.000013068 0.000042275 -0.000016288 14 6 0.000046000 0.000020423 0.000032945 15 6 -0.000074134 -0.000116172 -0.000102481 16 6 -0.000055431 -0.000142970 -0.000082297 17 1 0.000019864 -0.000051941 -0.000045078 18 1 -0.000001239 0.000015490 -0.000023203 19 1 0.000056747 -0.000058643 0.000054386 20 1 0.000122818 0.000013822 0.000015121 21 1 -0.000010259 0.000026201 0.000003917 22 1 -0.000000731 -0.000022322 -0.000007613 23 1 0.000028429 -0.000170180 -0.000038533 24 1 -0.000167144 0.000117321 -0.000116206 25 1 0.000192111 0.000134679 -0.000026425 26 1 0.000002226 0.000150018 0.000076181 27 1 -0.000096521 -0.000023107 -0.000008376 28 1 0.000037288 -0.000026836 -0.000033386 29 1 -0.000201436 -0.000005206 0.000343338 30 1 -0.000012058 0.000003142 -0.000039665 31 1 0.000315073 -0.000092201 0.000091466 32 1 -0.000222108 0.000077840 0.000319236 33 1 0.000028466 0.000219418 -0.000304728 34 1 0.000009209 -0.000046174 -0.000056159 35 8 0.000013845 -0.000056245 0.000051499 36 6 0.000500730 0.000235743 0.000158614 37 6 -0.000123799 0.000024196 0.000095512 38 6 0.000000409 -0.000003607 -0.000051400 39 8 -0.000033358 0.000022310 0.000017232 40 1 0.000004160 -0.000008758 -0.000019411 41 1 0.000003442 -0.000021865 0.000024179 42 6 0.000011050 0.000011484 0.000009296 43 6 -0.000012916 0.000041470 0.000054195 44 6 0.000044827 0.000012464 -0.000005585 45 6 -0.000070081 0.000030978 0.000015173 46 1 0.000002412 0.000003794 0.000043242 47 6 -0.000027516 0.000012122 -0.000045581 48 1 0.000036645 0.000020674 -0.000027464 49 6 -0.000034635 0.000000407 0.000001717 50 1 -0.000041006 -0.000007536 0.000024928 51 1 -0.000004902 0.000003436 -0.000042706 52 1 -0.000045385 -0.000009789 -0.000023699 53 1 -0.000326682 -0.000205234 -0.000225131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500730 RMS 0.000103546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14843 0.00012 0.00034 0.00059 0.00069 Eigenvalues --- 0.00102 0.00108 0.00135 0.00145 0.00180 Eigenvalues --- 0.00186 0.00219 0.00275 0.00289 0.00318 Eigenvalues --- 0.00409 0.00430 0.00620 0.00665 0.00717 Eigenvalues --- 0.00912 0.00965 0.01115 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.02013 0.02184 0.02423 Eigenvalues --- 0.02570 0.02579 0.02906 0.03040 0.03225 Eigenvalues --- 0.03280 0.03609 0.03697 0.04077 0.04445 Eigenvalues --- 0.04706 0.04771 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05800 0.05846 0.05936 Eigenvalues --- 0.06171 0.06452 0.06571 0.06773 0.07025 Eigenvalues --- 0.07299 0.07375 0.07826 0.08237 0.08445 Eigenvalues --- 0.08757 0.09241 0.09741 0.09932 0.10110 Eigenvalues --- 0.10290 0.10528 0.10559 0.10712 0.11283 Eigenvalues --- 0.11557 0.11678 0.12191 0.12449 0.12655 Eigenvalues --- 0.13186 0.13551 0.13682 0.14943 0.15636 Eigenvalues --- 0.16422 0.16886 0.17101 0.17902 0.18353 Eigenvalues --- 0.18452 0.19395 0.20590 0.20694 0.20895 Eigenvalues --- 0.21833 0.22066 0.22464 0.23281 0.24650 Eigenvalues --- 0.25250 0.26427 0.28033 0.30492 0.30877 Eigenvalues --- 0.32842 0.36601 0.37157 0.38474 0.41717 Eigenvalues --- 0.43048 0.45447 0.45569 0.45957 0.49849 Eigenvalues --- 0.51685 0.54341 0.55144 0.56208 0.58611 Eigenvalues --- 0.60892 0.61681 0.63099 0.64486 0.66945 Eigenvalues --- 0.68375 0.70799 0.71029 0.74385 0.74545 Eigenvalues --- 0.76270 0.78437 0.78852 0.79676 0.80195 Eigenvalues --- 0.80690 0.83121 0.83927 0.84151 0.84968 Eigenvalues --- 0.85684 0.86117 0.86290 0.88165 0.89255 Eigenvalues --- 0.89927 0.90157 0.91297 0.93936 0.94247 Eigenvalues --- 1.00642 1.02697 1.03418 1.10684 1.14109 Eigenvalues --- 1.26391 1.30312 1.31310 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48302 0.48175 -0.42653 0.27448 -0.27237 Y39 X39 Z38 Z36 Y37 1 0.22256 -0.19917 -0.18390 -0.15440 0.14432 RFO step: Lambda0=1.074915269D-08 Lambda=-4.20173147D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 TrRot= 0.001583 -0.001918 0.001069 -0.896499 -0.000232 0.896420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.26639 0.00002 0.00000 -0.01206 -0.01072 -5.27711 Y1 -3.06576 -0.00004 0.00000 0.00104 -0.00046 -3.06621 Z1 0.00016 0.00006 0.00000 -0.00056 0.00030 0.00046 X2 -7.79776 -0.00002 0.00000 -0.00569 -0.00424 -7.80200 Y2 -2.28307 -0.00004 0.00000 0.01495 0.01358 -2.26948 Z2 -0.32775 -0.00006 0.00000 -0.01664 -0.01629 -0.34403 X3 -3.76388 0.00001 0.00000 -0.00111 0.00037 -3.76351 Y3 -0.61302 0.00000 0.00000 -0.00676 -0.00832 -0.62134 Z3 0.35389 0.00002 0.00000 0.00525 0.00588 0.35977 X4 -5.62790 -0.00004 0.00000 0.00802 0.00964 -5.61826 Y4 1.28963 0.00000 0.00000 0.00258 0.00118 1.29081 Z4 0.41654 0.00000 0.00000 0.00321 0.00323 0.41977 X5 -0.78460 0.00002 0.00000 0.00050 0.00249 -0.78211 Y5 2.66026 0.00003 0.00000 -0.00959 -0.01169 2.64857 Z5 -1.37757 -0.00003 0.00000 0.01289 0.01336 -1.36421 X6 1.78305 -0.00009 0.00000 -0.00805 -0.00595 1.77711 Y6 2.74324 0.00002 0.00000 0.00656 0.00413 2.74736 Z6 -2.07619 0.00011 0.00000 -0.01263 -0.01180 -2.08799 X7 -0.69716 0.00001 0.00000 0.02042 0.02206 -0.67510 Y7 3.37760 0.00000 0.00000 -0.02257 -0.02417 3.35342 Z7 1.42478 -0.00001 0.00000 0.01717 0.01754 1.44232 X8 1.51847 0.00014 0.00000 0.03689 0.03861 1.55708 Y8 4.85813 -0.00002 0.00000 -0.04697 -0.04871 4.80942 Z8 1.64450 -0.00038 0.00000 0.01602 0.01644 1.66094 X9 -0.41285 -0.00001 0.00000 0.00585 0.00707 -0.40578 Y9 0.99262 -0.00001 0.00000 -0.02942 -0.03076 0.96187 Z9 3.00777 0.00000 0.00000 0.00819 0.00902 3.01679 X10 -2.43735 0.00003 0.00000 -0.00656 -0.00542 -2.44277 Y10 -0.75986 0.00001 0.00000 -0.01417 -0.01541 -0.77527 Z10 2.64725 0.00003 0.00000 0.00776 0.00862 2.65587 X11 -8.61068 -0.00005 0.00000 -0.01783 -0.01677 -8.62746 Y11 -0.08097 -0.00002 0.00000 0.01353 0.01295 -0.06803 Z11 3.61071 0.00016 0.00000 -0.01783 -0.01800 3.59272 X12 -9.99923 0.00009 0.00000 0.01725 0.01906 -9.98017 Y12 1.62182 -0.00009 0.00000 0.02769 0.02644 1.64826 Z12 -0.65069 0.00001 0.00000 -0.02335 -0.02403 -0.67472 X13 -8.03936 -0.00001 0.00000 -0.00007 0.00141 -8.03795 Y13 0.12995 0.00004 0.00000 0.01448 0.01333 0.14329 Z13 0.79576 -0.00002 0.00000 -0.01393 -0.01405 0.78171 X14 2.84707 0.00005 0.00000 -0.00330 -0.00124 2.84583 Y14 4.79938 0.00002 0.00000 -0.00188 -0.00415 4.79523 Z14 -0.72004 0.00003 0.00000 -0.00412 -0.00351 -0.72355 X15 2.43420 -0.00007 0.00000 -0.04716 -0.04470 2.38950 Y15 7.28631 -0.00012 0.00000 0.01260 0.01012 7.29643 Z15 -2.11314 -0.00010 0.00000 0.03752 0.03761 -2.07552 X16 5.60358 -0.00006 0.00000 0.00775 0.00971 5.61329 Y16 4.24723 -0.00014 0.00000 0.01609 0.01367 4.26090 Z16 -0.22531 -0.00008 0.00000 -0.05677 -0.05566 -0.28097 X17 -4.67262 0.00002 0.00000 -0.00762 -0.00612 -4.67874 Y17 -4.08414 -0.00005 0.00000 -0.00486 -0.00672 -4.09085 Z17 -1.68437 -0.00005 0.00000 0.00439 0.00552 -1.67885 X18 -5.03165 0.00000 0.00000 -0.02845 -0.02745 -5.05910 Y18 -4.25369 0.00002 0.00000 0.00223 0.00101 -4.25268 Z18 1.67642 -0.00002 0.00000 0.00243 0.00353 1.67995 X19 -1.89667 0.00006 0.00000 -0.01690 -0.01465 -1.91132 Y19 4.03383 -0.00006 0.00000 -0.01026 -0.01246 4.02137 Z19 -2.45507 0.00005 0.00000 0.03102 0.03108 -2.42399 X20 -2.34556 0.00012 0.00000 0.03259 0.03423 -2.31133 Y20 4.47241 0.00001 0.00000 -0.00971 -0.01108 4.46133 Z20 1.99659 0.00002 0.00000 0.02758 0.02751 2.02410 X21 1.37773 -0.00001 0.00000 -0.00113 0.00010 1.37783 Y21 0.10504 0.00003 0.00000 -0.03759 -0.03917 0.06587 Z21 2.46826 0.00000 0.00000 0.00022 0.00147 2.46973 X22 -0.35167 0.00000 0.00000 0.01395 0.01491 -0.33676 Y22 1.43106 -0.00002 0.00000 -0.03769 -0.03867 1.39240 Z22 5.01904 -0.00001 0.00000 0.00964 0.01041 5.02945 X23 -8.69403 0.00003 0.00000 -0.00566 -0.00457 -8.69860 Y23 1.80035 -0.00017 0.00000 0.01198 0.01155 1.81190 Z23 4.45440 -0.00004 0.00000 -0.01426 -0.01478 4.43962 X24 -7.13863 -0.00017 0.00000 -0.03291 -0.03208 -7.17071 Y24 -1.16161 0.00012 0.00000 -0.00096 -0.00149 -1.16310 Z24 4.56991 -0.00012 0.00000 -0.01237 -0.01213 4.55778 X25 -10.42788 0.00019 0.00000 -0.02698 -0.02603 -10.45391 Y25 -1.01970 0.00013 0.00000 0.02932 0.02893 -0.99077 Z25 3.88713 -0.00003 0.00000 -0.02949 -0.02976 3.85737 X26 -10.15057 0.00000 0.00000 0.02435 0.02620 -10.12436 Y26 3.53028 0.00015 0.00000 0.02785 0.02675 3.55703 Z26 0.11458 0.00008 0.00000 -0.02127 -0.02231 0.09227 X27 -11.83718 -0.00010 0.00000 0.01045 0.01217 -11.82501 Y27 0.69944 -0.00002 0.00000 0.03880 0.03772 0.73716 Z27 -0.49562 -0.00001 0.00000 -0.03602 -0.03680 -0.53242 X28 -9.44890 0.00004 0.00000 0.03027 0.03238 -9.41652 Y28 1.72105 -0.00003 0.00000 0.02693 0.02528 1.74633 Z28 -2.63428 -0.00003 0.00000 -0.01982 -0.02043 -2.65471 X29 3.43601 -0.00020 0.00000 -0.08866 -0.08594 3.35007 Y29 7.25710 -0.00001 0.00000 0.04112 0.03823 7.29534 Z29 -3.91821 0.00034 0.00000 0.01630 0.01653 -3.90168 X30 3.15731 -0.00001 0.00000 -0.03021 -0.02779 3.12952 Y30 8.84772 0.00000 0.00000 0.00221 -0.00013 8.84760 Z30 -0.97551 -0.00004 0.00000 0.04063 0.04055 -0.93496 X31 0.42802 0.00032 0.00000 -0.05517 -0.05264 0.37538 Y31 7.61777 -0.00009 0.00000 0.00611 0.00373 7.62150 Z31 -2.46641 0.00009 0.00000 0.08706 0.08680 -2.37961 X32 6.62287 -0.00022 0.00000 -0.01844 -0.01623 6.60664 Y32 4.02710 0.00008 0.00000 0.06377 0.06095 4.08805 Z32 -2.00563 0.00032 0.00000 -0.07540 -0.07412 -2.07975 X33 5.76559 0.00003 0.00000 0.04038 0.04205 5.80763 Y33 2.51130 0.00022 0.00000 -0.00401 -0.00624 2.50506 Z33 0.86836 -0.00030 0.00000 -0.09767 -0.09621 0.77215 X34 6.44955 0.00001 0.00000 0.00959 0.01151 6.46106 Y34 5.79999 -0.00005 0.00000 0.00168 -0.00060 5.79939 Z34 0.83732 -0.00006 0.00000 -0.03800 -0.03705 0.80027 X35 -0.46982 0.00001 0.00000 0.00891 0.01073 -0.45909 Y35 -1.96995 -0.00006 0.00000 -0.01319 -0.01555 -1.98550 Z35 -2.69094 0.00005 0.00000 0.01741 0.01877 -2.67216 X36 1.02380 0.00050 0.00000 0.00476 0.00604 1.02984 Y36 -4.56346 0.00024 0.00000 -0.01273 -0.01480 -4.57826 Z36 -0.39445 0.00016 0.00000 0.01895 0.02099 -0.37346 X37 3.32230 -0.00012 0.00000 0.00342 0.00489 3.32719 Y37 -3.99087 0.00002 0.00000 -0.01286 -0.01530 -4.00617 Z37 -1.43354 0.00010 0.00000 0.01563 0.01791 -1.41563 X38 -2.02987 0.00000 0.00000 0.00561 0.00747 -2.02240 Y38 0.08091 0.00000 0.00000 -0.01086 -0.01295 0.06795 Z38 -1.88407 -0.00005 0.00000 0.00949 0.01025 -1.87382 X39 -3.03347 -0.00003 0.00000 0.01305 0.01522 -3.01825 Y39 -0.17453 0.00002 0.00000 -0.01236 -0.01479 -0.18932 Z39 -4.16719 0.00002 0.00000 0.00691 0.00757 -4.15962 X40 0.54407 0.00000 0.00000 0.00588 0.00692 0.55099 Y40 -4.05228 -0.00001 0.00000 -0.01263 -0.01431 -4.06658 Z40 1.52913 -0.00002 0.00000 0.01901 0.02090 1.55003 X41 3.63709 0.00000 0.00000 0.00139 0.00309 3.64019 Y41 -4.57396 -0.00002 0.00000 -0.01696 -0.01978 -4.59374 Z41 -3.37534 0.00002 0.00000 0.01659 0.01901 -3.35633 X42 5.45868 0.00001 0.00000 0.00351 0.00490 5.46359 Y42 -2.78929 0.00001 0.00000 -0.00585 -0.00823 -2.79752 Z42 -0.20199 0.00001 0.00000 0.00822 0.01058 -0.19140 X43 7.52441 -0.00001 0.00000 0.00037 0.00204 7.52644 Y43 -2.04668 0.00004 0.00000 -0.00999 -0.01281 -2.05949 Z43 -1.68526 0.00005 0.00000 0.00185 0.00438 -1.68089 X44 5.62092 0.00004 0.00000 0.00605 0.00708 5.62800 Y44 -2.53005 0.00001 0.00000 0.00927 0.00735 -2.52270 Z44 2.43330 -0.00001 0.00000 0.00638 0.00872 2.44202 X45 9.67653 -0.00007 0.00000 -0.00053 0.00105 9.67759 Y45 -1.04393 0.00003 0.00000 0.00048 -0.00231 -1.04624 Z45 -0.57771 0.00002 0.00000 -0.00634 -0.00368 -0.58140 X46 7.42658 0.00000 0.00000 -0.00157 0.00037 7.42695 Y46 -2.26593 0.00000 0.00000 -0.02117 -0.02435 -2.29027 Z46 -3.72069 0.00004 0.00000 0.00330 0.00586 -3.71483 X47 7.77222 -0.00003 0.00000 0.00447 0.00542 7.77764 Y47 -1.52529 0.00001 0.00000 0.02113 0.01924 -1.50605 Z47 3.53540 -0.00005 0.00000 -0.00191 0.00055 3.53595 X48 4.09140 0.00004 0.00000 0.00928 0.01008 4.10149 Y48 -3.17755 0.00002 0.00000 0.01224 0.01066 -3.16689 Z48 3.63093 -0.00003 0.00000 0.01181 0.01405 3.64498 X49 9.80294 -0.00003 0.00000 0.00134 0.00257 9.80550 Y49 -0.77911 0.00000 0.00000 0.01641 0.01409 -0.76502 Z49 2.03401 0.00000 0.00000 -0.00820 -0.00558 2.02843 X50 11.25664 -0.00004 0.00000 -0.00318 -0.00138 11.25526 Y50 -0.47319 -0.00001 0.00000 -0.00284 -0.00597 -0.47916 Z50 -1.74774 0.00002 0.00000 -0.01127 -0.00848 -1.75622 X51 7.88177 0.00000 0.00000 0.00593 0.00660 7.88837 Y51 -1.34493 0.00000 0.00000 0.03366 0.03213 -1.31280 Z51 5.57183 -0.00004 0.00000 -0.00326 -0.00082 5.57102 X52 11.48735 -0.00005 0.00000 0.00011 0.00127 11.48862 Y52 -0.00601 -0.00001 0.00000 0.02581 0.02351 0.01750 Z52 2.90549 -0.00002 0.00000 -0.01457 -0.01184 2.89364 X53 -0.16436 -0.00033 0.00000 0.00292 0.00421 -0.16015 Y53 -5.96487 -0.00021 0.00000 -0.01303 -0.01517 -5.98003 Z53 -1.28002 -0.00023 0.00000 0.02024 0.02237 -1.25766 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.096215 0.001800 NO RMS Displacement 0.023729 0.001200 NO Predicted change in Energy=-2.275408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798284 -1.774409 -0.232923 2 8 0 -4.133686 -1.335423 -0.375015 3 6 0 -1.998273 -0.508335 0.096599 4 8 0 -2.980012 0.494775 0.231383 5 6 0 -0.417037 1.308484 -0.620602 6 8 0 0.938812 1.400641 -0.990313 7 6 0 -0.366601 1.521920 0.895943 8 8 0 0.814035 2.275419 1.097533 9 6 0 -0.227374 0.175126 1.590846 10 8 0 -1.304390 -0.718361 1.299034 11 6 0 -4.579256 -0.397728 1.818159 12 6 0 -5.285843 0.744989 -0.334002 13 6 0 -4.261164 -0.128944 0.352172 14 6 0 1.501232 2.401500 -0.155147 15 6 0 1.262551 3.793538 -0.727229 16 6 0 2.964763 2.095047 0.053807 17 1 0 -2.477899 -2.219466 -1.172733 18 1 0 -2.686519 -2.492971 0.584730 19 1 0 -1.012349 2.090484 -1.103707 20 1 0 -1.233791 2.072535 1.260646 21 1 0 0.717718 -0.265956 1.256620 22 1 0 -0.195286 0.288753 2.674192 23 1 0 -4.618881 0.543986 2.369093 24 1 0 -3.810427 -1.028329 2.267719 25 1 0 -5.546286 -0.897808 1.901665 26 1 0 -5.363947 1.706374 0.176340 27 1 0 -6.262332 0.257899 -0.314268 28 1 0 -4.983245 0.907569 -1.369124 29 1 0 1.774856 3.895241 -1.686099 30 1 0 1.651554 4.545649 -0.038446 31 1 0 0.197377 3.981985 -0.873402 32 1 0 3.494362 2.104833 -0.900220 33 1 0 3.065409 1.112021 0.509875 34 1 0 3.410910 2.843796 0.710903 35 8 0 -0.242939 -1.056628 -1.568085 36 6 0 0.540099 -2.550123 -0.500720 37 6 0 1.758040 -2.191013 -1.011990 38 6 0 -1.072080 -0.020630 -1.036226 39 8 0 -1.594033 -0.027612 -2.255602 40 1 0 0.282461 -2.388701 0.539057 41 1 0 1.927956 -2.391377 -2.065446 42 6 0 2.885802 -1.624061 -0.295346 43 6 0 3.980623 -1.152503 -1.033191 44 6 0 2.967021 -1.627208 1.106114 45 6 0 5.116478 -0.681376 -0.393111 46 1 0 3.932446 -1.159827 -2.116600 47 6 0 4.102091 -1.153976 1.743457 48 1 0 2.156638 -2.033400 1.699630 49 6 0 5.178433 -0.679823 0.996211 50 1 0 5.953875 -0.317341 -0.976033 51 1 0 4.156216 -1.166467 2.825372 52 1 0 6.067147 -0.316883 1.499052 53 1 0 -0.087584 -3.237930 -1.047213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674360 0.1374403 0.1214931 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.1428578758 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0909328682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000149 -0.000321 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= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32848443. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3307 289. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2124 232. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018561 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008333 -0.000010482 0.000009203 2 8 -0.000013618 -0.000005742 -0.000007554 3 6 0.000004966 -0.000004061 -0.000001244 4 8 0.000010905 0.000005163 0.000002322 5 6 -0.000003761 -0.000004256 0.000001775 6 8 0.000003790 -0.000009792 -0.000012088 7 6 -0.000001015 -0.000005576 -0.000002066 8 8 -0.000013936 0.000011411 0.000045128 9 6 0.000003512 -0.000004463 0.000000022 10 8 0.000002069 -0.000004209 0.000008527 11 6 -0.000009541 0.000000614 0.000033291 12 6 0.000008445 -0.000012698 0.000001294 13 6 -0.000001252 0.000003782 -0.000000361 14 6 -0.000005288 -0.000005628 0.000000557 15 6 0.000002266 0.000022376 0.000017850 16 6 -0.000003305 0.000025668 -0.000002667 17 1 0.000004265 -0.000005824 -0.000005426 18 1 -0.000001009 -0.000000072 -0.000001270 19 1 -0.000005175 0.000002038 0.000001464 20 1 -0.000005717 -0.000001186 0.000004156 21 1 0.000002663 -0.000003058 0.000000009 22 1 0.000003705 -0.000004017 0.000004979 23 1 0.000006052 -0.000034630 -0.000008926 24 1 -0.000031446 0.000015668 -0.000013692 25 1 0.000029224 0.000021456 -0.000004174 26 1 0.000003635 0.000021640 0.000011076 27 1 -0.000018500 -0.000003043 -0.000003304 28 1 0.000007749 -0.000003559 -0.000011616 29 1 0.000015578 0.000001772 -0.000040067 30 1 -0.000005010 0.000002119 0.000006419 31 1 -0.000048067 0.000016446 -0.000001647 32 1 0.000034742 -0.000003934 -0.000058702 33 1 -0.000000272 -0.000040876 0.000022889 34 1 -0.000000002 0.000014476 -0.000001386 35 8 0.000009074 -0.000018895 0.000030741 36 6 0.000187755 0.000088366 0.000033173 37 6 -0.000073535 0.000001890 0.000036169 38 6 -0.000007538 -0.000011398 -0.000034267 39 8 -0.000003159 0.000009426 0.000024822 40 1 0.000010783 0.000001291 0.000002318 41 1 -0.000006078 -0.000007907 0.000009909 42 6 0.000010099 -0.000000700 0.000004013 43 6 0.000005333 -0.000002465 -0.000002628 44 6 0.000003099 0.000006460 0.000000435 45 6 0.000001439 -0.000001590 -0.000004292 46 1 0.000000068 -0.000001614 0.000001318 47 6 -0.000000374 0.000004170 -0.000003669 48 1 0.000000070 0.000000450 0.000000268 49 6 -0.000000337 0.000004796 -0.000004446 50 1 -0.000002345 0.000000218 -0.000000736 51 1 0.000000079 0.000003714 -0.000002265 52 1 -0.000002490 0.000002848 -0.000002986 53 1 -0.000116926 -0.000076588 -0.000082647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187755 RMS 0.000025700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 6 7 8 9 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 --- -0.14843 0.00009 0.00037 0.00060 0.00068 Eigenvalues --- 0.00102 0.00109 0.00135 0.00145 0.00180 Eigenvalues --- 0.00187 0.00219 0.00278 0.00292 0.00317 Eigenvalues --- 0.00409 0.00430 0.00624 0.00666 0.00719 Eigenvalues --- 0.00915 0.00966 0.01115 0.01384 0.01502 Eigenvalues --- 0.01584 0.01717 0.02028 0.02185 0.02424 Eigenvalues --- 0.02570 0.02580 0.02915 0.03040 0.03225 Eigenvalues --- 0.03281 0.03613 0.03697 0.04077 0.04445 Eigenvalues --- 0.04707 0.04772 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05801 0.05846 0.05936 Eigenvalues --- 0.06172 0.06452 0.06571 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08238 0.08445 Eigenvalues --- 0.08756 0.09242 0.09741 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10713 0.11283 Eigenvalues --- 0.11557 0.11679 0.12198 0.12451 0.12655 Eigenvalues --- 0.13187 0.13551 0.13682 0.14944 0.15636 Eigenvalues --- 0.16424 0.16888 0.17105 0.17902 0.18355 Eigenvalues --- 0.18453 0.19396 0.20591 0.20694 0.20895 Eigenvalues --- 0.21835 0.22066 0.22465 0.23283 0.24650 Eigenvalues --- 0.25252 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32842 0.36603 0.37159 0.38473 0.41719 Eigenvalues --- 0.43048 0.45446 0.45568 0.45957 0.49852 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58612 Eigenvalues --- 0.60891 0.61681 0.63100 0.64485 0.66946 Eigenvalues --- 0.68375 0.70799 0.71028 0.74384 0.74544 Eigenvalues --- 0.76271 0.78434 0.78850 0.79675 0.80196 Eigenvalues --- 0.80688 0.83122 0.83926 0.84154 0.84960 Eigenvalues --- 0.85685 0.86111 0.86291 0.88167 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93935 0.94247 Eigenvalues --- 1.00644 1.02698 1.03418 1.10685 1.14110 Eigenvalues --- 1.26401 1.30312 1.31313 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48302 0.48175 -0.42652 0.27449 -0.27238 Y39 X39 Z38 Z36 Y37 1 0.22258 -0.19917 -0.18389 -0.15439 0.14431 RFO step: Lambda0=3.475872368D-11 Lambda=-2.29108725D-06. Linear search not attempted -- option 19 set. TrRot= 0.000448 -0.000477 0.000459 -0.000003 0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.27711 0.00001 0.00000 -0.00385 -0.00342 -5.28053 Y1 -3.06621 -0.00001 0.00000 0.00023 -0.00022 -3.06643 Z1 0.00046 0.00001 0.00000 0.00188 0.00235 0.00282 X2 -7.80200 -0.00001 0.00000 -0.00147 -0.00104 -7.80304 Y2 -2.26948 -0.00001 0.00000 0.00432 0.00389 -2.26560 Z2 -0.34403 -0.00001 0.00000 -0.00595 -0.00547 -0.34950 X3 -3.76351 0.00000 0.00000 -0.00081 -0.00037 -3.76387 Y3 -0.62134 0.00000 0.00000 -0.00205 -0.00251 -0.62385 Z3 0.35977 0.00000 0.00000 0.00350 0.00397 0.36375 X4 -5.61826 0.00001 0.00000 0.00180 0.00226 -5.61600 Y4 1.29081 0.00001 0.00000 0.00066 0.00022 1.29103 Z4 0.41977 0.00000 0.00000 0.00258 0.00306 0.42283 X5 -0.78211 0.00000 0.00000 -0.00110 -0.00065 -0.78276 Y5 2.64857 0.00000 0.00000 -0.00246 -0.00293 2.64564 Z5 -1.36421 0.00000 0.00000 0.00542 0.00588 -1.35833 X6 1.77711 0.00000 0.00000 -0.00340 -0.00295 1.77416 Y6 2.74736 -0.00001 0.00000 0.00233 0.00185 2.74921 Z6 -2.08799 -0.00001 0.00000 -0.00139 -0.00094 -2.08892 X7 -0.67510 0.00000 0.00000 0.00407 0.00454 -0.67056 Y7 3.35342 -0.00001 0.00000 -0.00606 -0.00653 3.34689 Z7 1.44232 0.00000 0.00000 0.00658 0.00704 1.44936 X8 1.55708 -0.00001 0.00000 0.00748 0.00795 1.56503 Y8 4.80942 0.00001 0.00000 -0.01093 -0.01141 4.79800 Z8 1.66094 0.00005 0.00000 0.00617 0.00663 1.66757 X9 -0.40578 0.00000 0.00000 0.00137 0.00183 -0.40395 Y9 0.96187 0.00000 0.00000 -0.00816 -0.00863 0.95323 Z9 3.01679 0.00000 0.00000 0.00369 0.00415 3.02094 X10 -2.44277 0.00000 0.00000 -0.00244 -0.00199 -2.44475 Y10 -0.77527 0.00000 0.00000 -0.00378 -0.00424 -0.77952 Z10 2.65587 0.00001 0.00000 0.00427 0.00473 2.66060 X11 -8.62746 -0.00001 0.00000 -0.01027 -0.00981 -8.63726 Y11 -0.06803 0.00000 0.00000 0.00433 0.00390 -0.06413 Z11 3.59272 0.00003 0.00000 -0.00775 -0.00726 3.58546 X12 -9.98017 0.00001 0.00000 0.00622 0.00667 -9.97350 Y12 1.64826 -0.00001 0.00000 0.00817 0.00774 1.65600 Z12 -0.67472 0.00000 0.00000 -0.01154 -0.01104 -0.68576 X13 -8.03795 0.00000 0.00000 -0.00112 -0.00067 -8.03862 Y13 0.14329 0.00000 0.00000 0.00429 0.00386 0.14715 Z13 0.78171 0.00000 0.00000 -0.00579 -0.00530 0.77640 X14 2.84583 -0.00001 0.00000 -0.00217 -0.00170 2.84413 Y14 4.79523 -0.00001 0.00000 0.00008 -0.00042 4.79482 Z14 -0.72355 0.00000 0.00000 0.00085 0.00130 -0.72225 X15 2.38950 0.00000 0.00000 -0.01275 -0.01227 2.37723 Y15 7.29643 0.00002 0.00000 0.00405 0.00357 7.30000 Z15 -2.07552 0.00002 0.00000 0.01113 0.01158 -2.06394 X16 5.61329 0.00000 0.00000 0.00080 0.00126 5.61456 Y16 4.26090 0.00003 0.00000 0.00356 0.00306 4.26396 Z16 -0.28097 0.00000 0.00000 -0.01253 -0.01209 -0.29306 X17 -4.67874 0.00000 0.00000 -0.00100 -0.00058 -4.67932 Y17 -4.09085 -0.00001 0.00000 -0.00264 -0.00309 -4.09395 Z17 -1.67885 -0.00001 0.00000 0.00460 0.00507 -1.67377 X18 -5.05910 0.00000 0.00000 -0.01045 -0.01002 -5.06912 Y18 -4.25268 0.00000 0.00000 0.00169 0.00124 -4.25144 Z18 1.67995 0.00000 0.00000 0.00379 0.00426 1.68422 X19 -1.91132 -0.00001 0.00000 -0.00612 -0.00566 -1.91697 Y19 4.02137 0.00000 0.00000 -0.00285 -0.00332 4.01805 Z19 -2.42399 0.00000 0.00000 0.01028 0.01074 -2.41325 X20 -2.31133 -0.00001 0.00000 0.00639 0.00687 -2.30446 Y20 4.46133 0.00000 0.00000 -0.00399 -0.00445 4.45688 Z20 2.02410 0.00000 0.00000 0.00959 0.01006 2.03416 X21 1.37783 0.00000 0.00000 -0.00080 -0.00034 1.37749 Y21 0.06587 0.00000 0.00000 -0.01040 -0.01088 0.05498 Z21 2.46973 0.00000 0.00000 0.00048 0.00094 2.47067 X22 -0.33676 0.00000 0.00000 0.00457 0.00504 -0.33171 Y22 1.39240 0.00000 0.00000 -0.01080 -0.01128 1.38112 Z22 5.02945 0.00000 0.00000 0.00414 0.00460 5.03406 X23 -8.69860 0.00001 0.00000 -0.00917 -0.00870 -8.70730 Y23 1.81190 -0.00003 0.00000 0.00409 0.00366 1.81556 Z23 4.43962 -0.00001 0.00000 -0.00718 -0.00669 4.43293 X24 -7.17071 -0.00003 0.00000 -0.01532 -0.01486 -7.18557 Y24 -1.16310 0.00002 0.00000 0.00115 0.00071 -1.16239 Z24 4.55778 -0.00001 0.00000 -0.00379 -0.00330 4.55448 X25 -10.45391 0.00003 0.00000 -0.01282 -0.01236 -10.46628 Y25 -0.99077 0.00002 0.00000 0.00777 0.00735 -0.98342 Z25 3.85737 0.00000 0.00000 -0.01365 -0.01316 3.84421 X26 -10.12436 0.00000 0.00000 0.00782 0.00829 -10.11607 Y26 3.55703 0.00002 0.00000 0.00837 0.00795 3.56498 Z26 0.09227 0.00001 0.00000 -0.01169 -0.01119 0.08108 X27 -11.82501 -0.00002 0.00000 0.00388 0.00433 -11.82068 Y27 0.73716 0.00000 0.00000 0.01198 0.01157 0.74873 Z27 -0.53242 0.00000 0.00000 -0.01751 -0.01701 -0.54943 X28 -9.41652 0.00001 0.00000 0.01271 0.01316 -9.40337 Y28 1.74633 0.00000 0.00000 0.00731 0.00689 1.75322 Z28 -2.65471 -0.00001 0.00000 -0.00976 -0.00927 -2.66398 X29 3.35007 0.00002 0.00000 -0.02084 -0.02037 3.32970 Y29 7.29534 0.00000 0.00000 0.01201 0.01151 7.30685 Z29 -3.90168 -0.00004 0.00000 0.00660 0.00705 -3.89463 X30 3.12952 -0.00001 0.00000 -0.01031 -0.00982 3.11970 Y30 8.84760 0.00000 0.00000 0.00125 0.00076 8.84835 Z30 -0.93496 0.00001 0.00000 0.01336 0.01381 -0.92116 X31 0.37538 -0.00005 0.00000 -0.01486 -0.01438 0.36099 Y31 7.62150 0.00002 0.00000 0.00205 0.00157 7.62307 Z31 -2.37961 0.00000 0.00000 0.02125 0.02170 -2.35791 X32 6.60664 0.00003 0.00000 -0.00647 -0.00601 6.60062 Y32 4.08805 0.00000 0.00000 0.01026 0.00974 4.09780 Z32 -2.07975 -0.00006 0.00000 -0.01770 -0.01726 -2.09701 X33 5.80763 0.00000 0.00000 0.00794 0.00841 5.81604 Y33 2.50506 -0.00004 0.00000 0.00045 -0.00005 2.50500 Z33 0.77215 0.00002 0.00000 -0.01837 -0.01794 0.75421 X34 6.46106 0.00000 0.00000 0.00287 0.00335 6.46441 Y34 5.79939 0.00001 0.00000 0.00201 0.00150 5.80088 Z34 0.80027 0.00000 0.00000 -0.01184 -0.01140 0.78887 X35 -0.45909 0.00001 0.00000 0.00271 0.00313 -0.45596 Y35 -1.98550 -0.00002 0.00000 -0.00366 -0.00414 -1.98964 Z35 -2.67216 0.00003 0.00000 0.00745 0.00791 -2.66426 X36 1.02984 0.00019 0.00000 0.00243 0.00285 1.03269 Y36 -4.57826 0.00009 0.00000 -0.00295 -0.00344 -4.58170 Z36 -0.37346 0.00003 0.00000 0.00797 0.00842 -0.36504 X37 3.32719 -0.00007 0.00000 0.00135 0.00177 3.32896 Y37 -4.00617 0.00000 0.00000 -0.00359 -0.00409 -4.01026 Z37 -1.41563 0.00004 0.00000 0.00524 0.00568 -1.40994 X38 -2.02240 -0.00001 0.00000 0.00108 0.00152 -2.02088 Y38 0.06795 -0.00001 0.00000 -0.00323 -0.00370 0.06425 Z38 -1.87382 -0.00003 0.00000 0.00469 0.00515 -1.86866 X39 -3.01825 0.00000 0.00000 0.00345 0.00388 -3.01437 Y39 -0.18932 0.00001 0.00000 -0.00430 -0.00476 -0.19408 Z39 -4.15962 0.00002 0.00000 0.00401 0.00448 -4.15514 X40 0.55099 0.00001 0.00000 0.00444 0.00487 0.55587 Y40 -4.06658 0.00000 0.00000 -0.00251 -0.00299 -4.06957 Z40 1.55003 0.00000 0.00000 0.00829 0.00875 1.55878 X41 3.64019 -0.00001 0.00000 -0.00090 -0.00048 3.63970 Y41 -4.59374 -0.00001 0.00000 -0.00522 -0.00572 -4.59946 Z41 -3.35633 0.00001 0.00000 0.00540 0.00585 -3.35048 X42 5.46359 0.00001 0.00000 0.00261 0.00305 5.46663 Y42 -2.79752 0.00000 0.00000 -0.00179 -0.00230 -2.79982 Z42 -0.19140 0.00000 0.00000 0.00122 0.00166 -0.18974 X43 7.52644 0.00001 0.00000 0.00102 0.00145 7.52790 Y43 -2.05949 0.00000 0.00000 -0.00439 -0.00491 -2.06440 Z43 -1.68089 0.00000 0.00000 -0.00234 -0.00190 -1.68279 X44 5.62800 0.00000 0.00000 0.00518 0.00562 5.63362 Y44 -2.52270 0.00001 0.00000 0.00352 0.00301 -2.51969 Z44 2.44202 0.00000 0.00000 0.00050 0.00094 2.44296 X45 9.67759 0.00000 0.00000 0.00193 0.00237 9.67996 Y45 -1.04624 0.00000 0.00000 -0.00177 -0.00229 -1.04853 Z45 -0.58140 0.00000 0.00000 -0.00655 -0.00613 -0.58752 X46 7.42695 0.00000 0.00000 -0.00093 -0.00051 7.42645 Y46 -2.29027 0.00000 0.00000 -0.00858 -0.00910 -2.29937 Z46 -3.71483 0.00000 0.00000 -0.00176 -0.00132 -3.71616 X47 7.77764 0.00000 0.00000 0.00597 0.00642 7.78406 Y47 -1.50605 0.00000 0.00000 0.00639 0.00587 -1.50018 Z47 3.53595 0.00000 0.00000 -0.00376 -0.00332 3.53263 X48 4.10149 0.00000 0.00000 0.00656 0.00700 4.10849 Y48 -3.16689 0.00000 0.00000 0.00558 0.00508 -3.16181 Z48 3.64498 0.00000 0.00000 0.00335 0.00380 3.64878 X49 9.80550 0.00000 0.00000 0.00433 0.00478 9.81028 Y49 -0.76502 0.00000 0.00000 0.00374 0.00321 -0.76181 Z49 2.02843 0.00000 0.00000 -0.00727 -0.00684 2.02159 X50 11.25526 0.00000 0.00000 0.00069 0.00113 11.25639 Y50 -0.47916 0.00000 0.00000 -0.00393 -0.00447 -0.48363 Z50 -1.75622 0.00000 0.00000 -0.00926 -0.00884 -1.76505 X51 7.88837 0.00000 0.00000 0.00787 0.00833 7.89670 Y51 -1.31280 0.00000 0.00000 0.01076 0.01025 -1.30255 Z51 5.57102 0.00000 0.00000 -0.00429 -0.00386 5.56716 X52 11.48862 0.00000 0.00000 0.00491 0.00536 11.49398 Y52 0.01750 0.00000 0.00000 0.00607 0.00553 0.02303 Z52 2.89364 0.00000 0.00000 -0.01053 -0.01011 2.88354 X53 -0.16015 -0.00012 0.00000 0.00104 0.00145 -0.15870 Y53 -5.98003 -0.00008 0.00000 -0.00311 -0.00359 -5.98362 Z53 -1.25766 -0.00008 0.00000 0.00959 0.01004 -1.24761 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.021703 0.001800 NO RMS Displacement 0.007159 0.001200 NO Predicted change in Energy=-1.153519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799840 -1.775364 -0.230952 2 8 0 -4.134139 -1.334370 -0.377126 3 6 0 -1.998682 -0.510093 0.098540 4 8 0 -2.979406 0.494209 0.232461 5 6 0 -0.418315 1.306584 -0.618789 6 8 0 0.936279 1.401936 -0.991936 7 6 0 -0.365156 1.518953 0.898048 8 8 0 0.817010 2.270469 1.098674 9 6 0 -0.226821 0.171666 1.592078 10 8 0 -1.305531 -0.720119 1.301367 11 6 0 -4.584612 -0.395476 1.814567 12 6 0 -5.282990 0.747970 -0.339965 13 6 0 -4.261849 -0.127545 0.349459 14 6 0 1.499007 2.402174 -0.156316 15 6 0 1.254161 3.795312 -0.723581 16 6 0 2.964261 2.098969 0.045912 17 1 0 -2.477824 -2.222505 -1.169241 18 1 0 -2.691269 -2.492753 0.588181 19 1 0 -1.016604 2.087606 -1.099796 20 1 0 -1.231317 2.070374 1.264178 21 1 0 0.717285 -0.270255 1.256247 22 1 0 -0.193031 0.284514 2.675456 23 1 0 -4.623987 0.546382 2.365249 24 1 0 -3.818209 -1.027426 2.266350 25 1 0 -5.552791 -0.893730 1.895481 26 1 0 -5.360583 1.709737 0.169762 27 1 0 -6.260521 0.262867 -0.322841 28 1 0 -4.977068 0.909520 -1.374295 29 1 0 1.762112 3.901093 -1.684487 30 1 0 1.644198 4.546364 -0.034224 31 1 0 0.187770 3.981657 -0.864607 32 1 0 3.489977 2.112214 -0.910508 33 1 0 3.069090 1.114934 0.499307 34 1 0 3.411253 2.847406 0.702837 35 8 0 -0.241363 -1.059756 -1.563913 36 6 0 0.542130 -2.551998 -0.495410 37 6 0 1.759349 -2.192912 -1.008415 38 6 0 -1.071724 -0.023381 -1.034044 39 8 0 -1.592473 -0.031784 -2.253802 40 1 0 0.285543 -2.389859 0.544487 41 1 0 1.928108 -2.394686 -2.061772 42 6 0 2.887609 -1.623955 -0.294156 43 6 0 3.981389 -1.153580 -1.034342 44 6 0 2.970250 -1.623430 1.107225 45 6 0 5.117585 -0.680043 -0.396654 46 1 0 3.932133 -1.163782 -2.117676 47 6 0 4.105595 -1.147656 1.742166 48 1 0 2.160769 -2.028658 1.702629 49 6 0 5.180867 -0.674731 0.992601 50 1 0 5.954168 -0.317020 -0.981368 51 1 0 4.160780 -1.157173 2.824055 52 1 0 6.069781 -0.309759 1.493610 53 1 0 -0.086057 -3.240527 -1.040639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3675871 0.1374105 0.1214517 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0167570584 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9648493119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 -0.000023 -0.000182 Ang= 0.04 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32967675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3196 537. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2267 271. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018718 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007382 -0.000014808 -0.000002355 2 8 -0.000002346 -0.000008254 0.000005266 3 6 0.000008810 -0.000000012 -0.000004176 4 8 -0.000003315 0.000002244 0.000004223 5 6 0.000000169 0.000000509 -0.000000695 6 8 -0.000007924 0.000004865 0.000007641 7 6 -0.000001002 0.000002123 0.000005624 8 8 0.000009201 -0.000012827 -0.000053440 9 6 -0.000001380 0.000004201 -0.000000615 10 8 0.000009334 0.000003763 0.000002178 11 6 -0.000008636 -0.000001085 0.000019689 12 6 0.000004676 -0.000005504 -0.000007342 13 6 0.000001162 -0.000002102 0.000003735 14 6 0.000003548 -0.000001743 -0.000006155 15 6 -0.000014250 -0.000017728 -0.000023472 16 6 0.000013678 -0.000039109 -0.000024401 17 1 -0.000000225 0.000003595 0.000007833 18 1 -0.000001003 0.000000548 -0.000005099 19 1 0.000003357 -0.000002831 0.000002836 20 1 0.000019943 0.000000472 0.000000447 21 1 -0.000003162 0.000004072 0.000000959 22 1 -0.000000388 0.000000113 -0.000002273 23 1 0.000003897 -0.000027000 -0.000009532 24 1 -0.000014485 0.000008500 -0.000007329 25 1 0.000025519 0.000014450 -0.000001554 26 1 -0.000002296 0.000015202 0.000006180 27 1 -0.000012664 -0.000006850 0.000000605 28 1 0.000000794 -0.000002279 0.000001571 29 1 -0.000027536 0.000000441 0.000046472 30 1 0.000000336 0.000006063 -0.000006424 31 1 0.000047192 -0.000015784 0.000012536 32 1 -0.000053204 0.000017422 0.000076366 33 1 -0.000002360 0.000071583 -0.000040854 34 1 0.000005859 -0.000016096 -0.000005739 35 8 0.000004502 -0.000011629 0.000013119 36 6 0.000082359 0.000043441 0.000016067 37 6 -0.000028882 0.000003590 0.000016843 38 6 -0.000002612 -0.000006808 -0.000010708 39 8 -0.000004891 0.000003651 0.000008797 40 1 0.000001505 -0.000000089 0.000003035 41 1 -0.000001266 -0.000004047 0.000000499 42 6 -0.000001985 0.000003586 0.000000184 43 6 -0.000000496 -0.000001995 -0.000000996 44 6 0.000001409 0.000002673 -0.000000098 45 6 -0.000001006 0.000002499 -0.000002528 46 1 -0.000001396 0.000001068 -0.000000080 47 6 0.000000406 0.000003456 -0.000001921 48 1 0.000001315 0.000001365 -0.000001019 49 6 -0.000000888 0.000003971 -0.000002307 50 1 -0.000002704 0.000001595 -0.000000587 51 1 0.000000847 0.000001612 -0.000001289 52 1 -0.000000829 0.000001949 -0.000002150 53 1 -0.000054066 -0.000036040 -0.000037571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082359 RMS 0.000017590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14843 0.00015 0.00031 0.00055 0.00068 Eigenvalues --- 0.00100 0.00109 0.00136 0.00146 0.00178 Eigenvalues --- 0.00186 0.00218 0.00278 0.00288 0.00315 Eigenvalues --- 0.00407 0.00431 0.00626 0.00666 0.00720 Eigenvalues --- 0.00917 0.00966 0.01115 0.01384 0.01502 Eigenvalues --- 0.01583 0.01717 0.02035 0.02185 0.02424 Eigenvalues --- 0.02570 0.02580 0.02920 0.03040 0.03225 Eigenvalues --- 0.03281 0.03616 0.03697 0.04077 0.04444 Eigenvalues --- 0.04707 0.04772 0.05026 0.05310 0.05397 Eigenvalues --- 0.05480 0.05623 0.05801 0.05846 0.05936 Eigenvalues --- 0.06171 0.06452 0.06572 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08238 0.08445 Eigenvalues --- 0.08756 0.09242 0.09740 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10713 0.11283 Eigenvalues --- 0.11557 0.11679 0.12202 0.12452 0.12655 Eigenvalues --- 0.13187 0.13551 0.13681 0.14945 0.15636 Eigenvalues --- 0.16425 0.16890 0.17107 0.17902 0.18355 Eigenvalues --- 0.18453 0.19398 0.20591 0.20694 0.20895 Eigenvalues --- 0.21834 0.22066 0.22466 0.23284 0.24650 Eigenvalues --- 0.25253 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32842 0.36603 0.37159 0.38473 0.41720 Eigenvalues --- 0.43048 0.45446 0.45569 0.45957 0.49854 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58612 Eigenvalues --- 0.60891 0.61681 0.63101 0.64485 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74544 Eigenvalues --- 0.76271 0.78432 0.78849 0.79674 0.80196 Eigenvalues --- 0.80688 0.83123 0.83926 0.84155 0.84958 Eigenvalues --- 0.85685 0.86110 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93935 0.94247 Eigenvalues --- 1.00645 1.02699 1.03418 1.10685 1.14111 Eigenvalues --- 1.26408 1.30312 1.31314 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48302 0.48172 -0.42652 0.27452 -0.27236 Y39 X39 Z38 Z36 Y37 1 0.22258 -0.19918 -0.18391 -0.15440 0.14429 RFO step: Lambda0=2.879269045D-11 Lambda=-4.46898467D-07. Linear search not attempted -- option 19 set. TrRot= 0.000182 -0.000225 0.000055 -0.000005 -0.000019 -0.000005 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28053 0.00001 0.00000 -0.00090 -0.00075 -5.28128 Y1 -3.06643 -0.00001 0.00000 0.00008 -0.00009 -3.06652 Z1 0.00282 0.00000 0.00000 -0.00095 -0.00099 0.00183 X2 -7.80304 0.00000 0.00000 -0.00059 -0.00042 -7.80347 Y2 -2.26560 -0.00001 0.00000 0.00100 0.00086 -2.26474 Z2 -0.34950 0.00001 0.00000 -0.00137 -0.00146 -0.35096 X3 -3.76387 0.00001 0.00000 -0.00011 0.00005 -3.76382 Y3 -0.62385 0.00000 0.00000 -0.00050 -0.00068 -0.62453 Z3 0.36375 0.00000 0.00000 -0.00015 -0.00016 0.36358 X4 -5.61600 0.00000 0.00000 0.00060 0.00079 -5.61521 Y4 1.29103 0.00000 0.00000 0.00025 0.00008 1.29112 Z4 0.42283 0.00000 0.00000 -0.00097 -0.00102 0.42180 X5 -0.78276 0.00000 0.00000 0.00083 0.00107 -0.78169 Y5 2.64564 0.00000 0.00000 -0.00112 -0.00134 2.64430 Z5 -1.35833 0.00000 0.00000 0.00113 0.00117 -1.35716 X6 1.77416 -0.00001 0.00000 0.00033 0.00058 1.77474 Y6 2.74921 0.00000 0.00000 0.00021 -0.00003 2.74918 Z6 -2.08892 0.00001 0.00000 -0.00038 -0.00029 -2.08921 X7 -0.67056 0.00000 0.00000 0.00171 0.00190 -0.66866 Y7 3.34689 0.00000 0.00000 -0.00185 -0.00207 3.34482 Z7 1.44936 0.00001 0.00000 0.00146 0.00151 1.45086 X8 1.56503 0.00001 0.00000 0.00347 0.00367 1.56870 Y8 4.79800 -0.00001 0.00000 -0.00469 -0.00493 4.79307 Z8 1.66757 -0.00005 0.00000 0.00197 0.00205 1.66962 X9 -0.40395 0.00000 0.00000 -0.00059 -0.00046 -0.40441 Y9 0.95323 0.00000 0.00000 -0.00207 -0.00229 0.95094 Z9 3.02094 0.00000 0.00000 0.00134 0.00139 3.02233 X10 -2.44475 0.00001 0.00000 -0.00126 -0.00114 -2.44589 Y10 -0.77952 0.00000 0.00000 -0.00099 -0.00119 -0.78071 Z10 2.66060 0.00000 0.00000 0.00047 0.00048 2.66108 X11 -8.63726 -0.00001 0.00000 -0.00085 -0.00074 -8.63800 Y11 -0.06413 0.00000 0.00000 0.00169 0.00155 -0.06258 Z11 3.58546 0.00002 0.00000 -0.00187 -0.00198 3.58348 X12 -9.97350 0.00000 0.00000 0.00108 0.00129 -9.97221 Y12 1.65600 -0.00001 0.00000 0.00195 0.00183 1.65783 Z12 -0.68576 -0.00001 0.00000 -0.00244 -0.00258 -0.68833 X13 -8.03862 0.00000 0.00000 0.00005 0.00021 -8.03841 Y13 0.14715 0.00000 0.00000 0.00123 0.00109 0.14824 Z13 0.77640 0.00000 0.00000 -0.00168 -0.00177 0.77463 X14 2.84413 0.00000 0.00000 0.00013 0.00038 2.84451 Y14 4.79482 0.00000 0.00000 -0.00028 -0.00054 4.79428 Z14 -0.72225 -0.00001 0.00000 0.00051 0.00062 -0.72163 X15 2.37723 -0.00001 0.00000 -0.00422 -0.00393 2.37330 Y15 7.30000 -0.00002 0.00000 0.00075 0.00050 7.30050 Z15 -2.06394 -0.00002 0.00000 0.00413 0.00423 -2.05971 X16 5.61456 0.00001 0.00000 0.00108 0.00131 5.61587 Y16 4.26396 -0.00004 0.00000 0.00238 0.00209 4.26605 Z16 -0.29306 -0.00002 0.00000 -0.00350 -0.00334 -0.29640 X17 -4.67932 0.00000 0.00000 -0.00081 -0.00064 -4.67995 Y17 -4.09395 0.00000 0.00000 0.00033 0.00016 -4.09379 Z17 -1.67377 0.00001 0.00000 -0.00098 -0.00102 -1.67479 X18 -5.06912 0.00000 0.00000 -0.00178 -0.00167 -5.07080 Y18 -4.25144 0.00000 0.00000 -0.00040 -0.00057 -4.25201 Z18 1.68422 -0.00001 0.00000 -0.00123 -0.00127 1.68295 X19 -1.91697 0.00000 0.00000 -0.00031 -0.00004 -1.91702 Y19 4.01805 0.00000 0.00000 -0.00126 -0.00147 4.01659 Z19 -2.41325 0.00000 0.00000 0.00220 0.00222 -2.41103 X20 -2.30446 0.00002 0.00000 0.00297 0.00316 -2.30129 Y20 4.45688 0.00000 0.00000 -0.00009 -0.00029 4.45659 Z20 2.03416 0.00000 0.00000 0.00157 0.00158 2.03574 X21 1.37749 0.00000 0.00000 -0.00081 -0.00067 1.37682 Y21 0.05498 0.00000 0.00000 -0.00280 -0.00304 0.05194 Z21 2.47067 0.00000 0.00000 0.00200 0.00208 2.47275 X22 -0.33171 0.00000 0.00000 -0.00116 -0.00106 -0.33278 Y22 1.38112 0.00000 0.00000 -0.00223 -0.00245 1.37867 Z22 5.03406 0.00000 0.00000 0.00139 0.00144 5.03549 X23 -8.70730 0.00000 0.00000 0.00126 0.00138 -8.70592 Y23 1.81556 -0.00003 0.00000 0.00160 0.00147 1.81703 Z23 4.43293 -0.00001 0.00000 -0.00185 -0.00196 4.43097 X24 -7.18557 -0.00001 0.00000 -0.00245 -0.00236 -7.18793 Y24 -1.16239 0.00001 0.00000 -0.00007 -0.00021 -1.16260 Z24 4.55448 -0.00001 0.00000 -0.00163 -0.00171 4.55277 X25 -10.46628 0.00003 0.00000 -0.00189 -0.00179 -10.46806 Y25 -0.98342 0.00001 0.00000 0.00393 0.00381 -0.97961 Z25 3.84421 0.00000 0.00000 -0.00228 -0.00242 3.84179 X26 -10.11607 0.00000 0.00000 0.00128 0.00150 -10.11457 Y26 3.56498 0.00002 0.00000 0.00205 0.00193 3.56691 Z26 0.08108 0.00001 0.00000 -0.00242 -0.00256 0.07852 X27 -11.82068 -0.00001 0.00000 0.00068 0.00088 -11.81979 Y27 0.74873 -0.00001 0.00000 0.00245 0.00235 0.75108 Z27 -0.54943 0.00000 0.00000 -0.00331 -0.00347 -0.55290 X28 -9.40337 0.00000 0.00000 0.00198 0.00224 -9.40113 Y28 1.75322 0.00000 0.00000 0.00187 0.00174 1.75496 Z28 -2.66398 0.00000 0.00000 -0.00218 -0.00230 -2.66628 X29 3.32970 -0.00003 0.00000 -0.00885 -0.00851 3.32119 Y29 7.30685 0.00000 0.00000 0.00301 0.00275 7.30960 Z29 -3.89463 0.00005 0.00000 0.00193 0.00205 -3.89258 X30 3.11970 0.00000 0.00000 -0.00222 -0.00193 3.11777 Y30 8.84835 0.00001 0.00000 0.00012 -0.00014 8.84821 Z30 -0.92116 -0.00001 0.00000 0.00372 0.00384 -0.91732 X31 0.36099 0.00005 0.00000 -0.00492 -0.00461 0.35638 Y31 7.62307 -0.00002 0.00000 0.00002 -0.00021 7.62286 Z31 -2.35791 0.00001 0.00000 0.00945 0.00951 -2.34840 X32 6.60062 -0.00005 0.00000 -0.00069 -0.00042 6.60020 Y32 4.09780 0.00002 0.00000 0.00910 0.00881 4.10660 Z32 -2.09701 0.00008 0.00000 -0.00470 -0.00452 -2.10153 X33 5.81604 0.00000 0.00000 0.00465 0.00485 5.82089 Y33 2.50500 0.00007 0.00000 0.00001 -0.00027 2.50473 Z33 0.75421 -0.00004 0.00000 -0.00880 -0.00864 0.74558 X34 6.46441 0.00001 0.00000 0.00005 0.00028 6.46469 Y34 5.80088 -0.00002 0.00000 0.00038 0.00009 5.80097 Z34 0.78887 -0.00001 0.00000 0.00001 0.00018 0.78905 X35 -0.45596 0.00000 0.00000 0.00129 0.00151 -0.45445 Y35 -1.98964 -0.00001 0.00000 -0.00166 -0.00188 -1.99153 Z35 -2.66426 0.00001 0.00000 0.00211 0.00216 -2.66210 X36 1.03269 0.00008 0.00000 -0.00008 0.00006 1.03275 Y36 -4.58170 0.00004 0.00000 -0.00155 -0.00178 -4.58348 Z36 -0.36504 0.00002 0.00000 0.00343 0.00351 -0.36153 X37 3.32896 -0.00003 0.00000 -0.00053 -0.00036 3.32860 Y37 -4.01026 0.00000 0.00000 -0.00186 -0.00212 -4.01238 Z37 -1.40994 0.00002 0.00000 0.00243 0.00254 -1.40740 X38 -2.02088 0.00000 0.00000 0.00114 0.00136 -2.01952 Y38 0.06425 -0.00001 0.00000 -0.00113 -0.00133 0.06292 Z38 -1.86866 -0.00001 0.00000 0.00071 0.00073 -1.86793 X39 -3.01437 0.00000 0.00000 0.00242 0.00268 -3.01169 Y39 -0.19408 0.00000 0.00000 -0.00136 -0.00155 -0.19563 Z39 -4.15514 0.00001 0.00000 0.00027 0.00027 -4.15486 X40 0.55587 0.00000 0.00000 0.00043 0.00054 0.55640 Y40 -4.06957 0.00000 0.00000 -0.00092 -0.00115 -4.07072 Z40 1.55878 0.00000 0.00000 0.00337 0.00344 1.56222 X41 3.63970 0.00000 0.00000 -0.00115 -0.00096 3.63875 Y41 -4.59946 0.00000 0.00000 -0.00287 -0.00314 -4.60260 Z41 -3.35048 0.00000 0.00000 0.00264 0.00276 -3.34772 X42 5.46663 0.00000 0.00000 -0.00021 -0.00006 5.46657 Y42 -2.79982 0.00000 0.00000 -0.00081 -0.00110 -2.80092 Z42 -0.18974 0.00000 0.00000 0.00086 0.00102 -0.18872 X43 7.52790 0.00000 0.00000 -0.00110 -0.00091 7.52698 Y43 -2.06440 0.00000 0.00000 -0.00130 -0.00160 -2.06600 Z43 -1.68279 0.00000 0.00000 -0.00058 -0.00039 -1.68318 X44 5.63362 0.00000 0.00000 0.00087 0.00098 5.63460 Y44 -2.51969 0.00000 0.00000 0.00108 0.00079 -2.51890 Z44 2.44296 0.00000 0.00000 0.00057 0.00073 2.44370 X45 9.67996 0.00000 0.00000 -0.00087 -0.00069 9.67927 Y45 -1.04853 0.00000 0.00000 -0.00001 -0.00034 -1.04887 Z45 -0.58752 0.00000 0.00000 -0.00228 -0.00204 -0.58957 X46 7.42645 0.00000 0.00000 -0.00204 -0.00182 7.42463 Y46 -2.29937 0.00000 0.00000 -0.00260 -0.00291 -2.30228 Z46 -3.71616 0.00000 0.00000 -0.00038 -0.00019 -3.71634 X47 7.78406 0.00000 0.00000 0.00110 0.00120 7.78526 Y47 -1.50018 0.00000 0.00000 0.00238 0.00207 -1.49810 Z47 3.53263 0.00000 0.00000 -0.00112 -0.00092 3.53171 X48 4.10849 0.00000 0.00000 0.00156 0.00164 4.11013 Y48 -3.16181 0.00000 0.00000 0.00154 0.00128 -3.16053 Z48 3.64878 0.00000 0.00000 0.00169 0.00182 3.65060 X49 9.81028 0.00000 0.00000 0.00025 0.00038 9.81066 Y49 -0.76181 0.00000 0.00000 0.00179 0.00146 -0.76035 Z49 2.02159 0.00000 0.00000 -0.00254 -0.00230 2.01929 X50 11.25639 0.00000 0.00000 -0.00162 -0.00141 11.25498 Y50 -0.48363 0.00000 0.00000 -0.00031 -0.00066 -0.48429 Z50 -1.76505 0.00000 0.00000 -0.00341 -0.00314 -1.76819 X51 7.89670 0.00000 0.00000 0.00196 0.00203 7.89873 Y51 -1.30255 0.00000 0.00000 0.00386 0.00355 -1.29900 Z51 5.56716 0.00000 0.00000 -0.00132 -0.00112 5.56605 X52 11.49398 0.00000 0.00000 0.00041 0.00054 11.49452 Y52 0.02303 0.00000 0.00000 0.00287 0.00253 0.02556 Z52 2.88354 0.00000 0.00000 -0.00386 -0.00359 2.87995 X53 -0.15870 -0.00005 0.00000 -0.00127 -0.00113 -0.15982 Y53 -5.98362 -0.00004 0.00000 -0.00120 -0.00142 -5.98504 Z53 -1.24761 -0.00004 0.00000 0.00378 0.00383 -1.24379 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.009507 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-2.090790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800344 -1.775320 -0.230854 2 8 0 -4.134496 -1.333898 -0.377274 3 6 0 -1.998797 -0.510283 0.098638 4 8 0 -2.979164 0.494469 0.231919 5 6 0 -0.418009 1.305836 -0.618628 6 8 0 0.936303 1.401904 -0.992570 7 6 0 -0.364339 1.518234 0.898286 8 8 0 0.818746 2.268319 1.098766 9 6 0 -0.227157 0.171041 1.592612 10 8 0 -1.306203 -0.720240 1.301795 11 6 0 -4.585054 -0.394005 1.813941 12 6 0 -5.282522 0.748980 -0.341173 13 6 0 -4.261879 -0.126732 0.348823 14 6 0 1.498929 2.402086 -0.156815 15 6 0 1.251710 3.795399 -0.722515 16 6 0 2.964707 2.100603 0.043482 17 1 0 -2.478303 -2.222586 -1.169032 18 1 0 -2.692189 -2.492709 0.588305 19 1 0 -1.016947 2.086569 -1.099281 20 1 0 -1.229832 2.070659 1.264448 21 1 0 0.716836 -0.271372 1.257178 22 1 0 -0.193632 0.284111 2.675971 23 1 0 -4.623317 0.547963 2.364368 24 1 0 -3.819461 -1.026741 2.265902 25 1 0 -5.553764 -0.891061 1.894940 26 1 0 -5.360014 1.710938 0.168300 27 1 0 -6.260246 0.264165 -0.324302 28 1 0 -4.976163 0.910186 -1.375422 29 1 0 1.757180 3.902231 -1.684510 30 1 0 1.642810 4.546348 -0.033633 31 1 0 0.184932 3.980992 -0.860800 32 1 0 3.489453 2.117197 -0.913219 33 1 0 3.071485 1.115752 0.494242 34 1 0 3.411154 2.847996 0.701912 35 8 0 -0.240783 -1.061107 -1.562596 36 6 0 0.542063 -2.553036 -0.492999 37 6 0 1.759016 -2.194172 -1.006698 38 6 0 -1.071232 -0.024247 -1.033697 39 8 0 -1.591349 -0.033108 -2.253675 40 1 0 0.285776 -2.390275 0.546868 41 1 0 1.927411 -2.396785 -2.059951 42 6 0 2.887456 -1.624342 -0.293405 43 6 0 3.980727 -1.154321 -1.034556 44 6 0 2.970721 -1.622404 1.107925 45 6 0 5.117061 -0.679797 -0.397865 46 1 0 3.930935 -1.165531 -2.117854 47 6 0 4.106203 -1.145636 1.741872 48 1 0 2.161638 -2.027301 1.704090 49 6 0 5.180985 -0.673126 0.991353 50 1 0 5.953218 -0.317015 -0.983325 51 1 0 4.161884 -1.154055 2.823741 52 1 0 6.069995 -0.307344 1.491589 53 1 0 -0.086755 -3.241575 -1.037811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676335 0.1374189 0.1214538 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0512249881 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9993221723 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000146 -0.000011 -0.000007 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= 33027372. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2290 273. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2888 535. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018742 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004683 0.000012174 0.000012098 2 8 0.000001800 -0.000000192 -0.000007042 3 6 -0.000008610 -0.000000298 0.000008324 4 8 -0.000002251 -0.000007921 -0.000001246 5 6 -0.000001399 0.000003210 -0.000002216 6 8 -0.000007407 -0.000001654 0.000003237 7 6 0.000000988 -0.000001226 -0.000004969 8 8 0.000000476 0.000007065 -0.000000740 9 6 0.000001313 -0.000002345 0.000000449 10 8 -0.000002913 -0.000001238 0.000004720 11 6 0.000006801 -0.000004746 -0.000004531 12 6 -0.000005711 -0.000005680 0.000012474 13 6 -0.000001284 0.000000947 -0.000000099 14 6 -0.000001289 0.000004177 0.000006271 15 6 0.000007285 0.000007214 0.000006874 16 6 -0.000011115 0.000016394 -0.000000447 17 1 0.000004353 -0.000011392 -0.000013322 18 1 0.000004167 -0.000001579 0.000007492 19 1 0.000001505 -0.000003873 0.000003374 20 1 -0.000002040 0.000000674 0.000001347 21 1 0.000002858 -0.000000178 -0.000001604 22 1 0.000000943 -0.000001529 0.000002095 23 1 -0.000002293 0.000016863 0.000011124 24 1 0.000008627 -0.000003527 0.000001266 25 1 -0.000013650 -0.000007928 0.000001413 26 1 0.000001260 -0.000011666 -0.000000892 27 1 0.000011283 0.000004855 0.000000056 28 1 0.000000401 -0.000002310 -0.000001597 29 1 0.000001756 -0.000000446 -0.000004132 30 1 -0.000002378 -0.000005513 -0.000002617 31 1 -0.000013890 0.000004503 -0.000003558 32 1 0.000017276 -0.000005646 -0.000022518 33 1 -0.000002357 -0.000025563 0.000005668 34 1 -0.000000571 0.000010790 -0.000001963 35 8 0.000002680 0.000002472 -0.000003886 36 6 -0.000025752 -0.000021314 -0.000023893 37 6 -0.000005895 -0.000008285 -0.000001636 38 6 0.000002107 0.000003906 0.000007718 39 8 -0.000003981 -0.000003365 -0.000008241 40 1 0.000003248 0.000000949 0.000001113 41 1 -0.000001584 0.000001927 0.000000566 42 6 -0.000002275 0.000001629 -0.000000368 43 6 -0.000001969 0.000001124 -0.000002901 44 6 0.000000085 0.000000972 -0.000000683 45 6 0.000001355 0.000004276 -0.000000855 46 1 0.000000084 -0.000000226 -0.000001328 47 6 0.000002069 0.000002999 0.000000147 48 1 -0.000000586 0.000000340 0.000000545 49 6 0.000001726 0.000002997 -0.000002210 50 1 0.000001924 0.000001367 -0.000001615 51 1 0.000000539 0.000001742 0.000000766 52 1 0.000002107 0.000002582 0.000000282 53 1 0.000034869 0.000021494 0.000021691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034869 RMS 0.000007693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14843 0.00011 0.00028 0.00062 0.00068 Eigenvalues --- 0.00097 0.00108 0.00136 0.00147 0.00173 Eigenvalues --- 0.00186 0.00218 0.00273 0.00287 0.00313 Eigenvalues --- 0.00406 0.00432 0.00627 0.00666 0.00721 Eigenvalues --- 0.00919 0.00966 0.01115 0.01383 0.01502 Eigenvalues --- 0.01583 0.01717 0.02043 0.02186 0.02425 Eigenvalues --- 0.02570 0.02581 0.02924 0.03040 0.03225 Eigenvalues --- 0.03282 0.03619 0.03697 0.04077 0.04444 Eigenvalues --- 0.04707 0.04772 0.05027 0.05310 0.05397 Eigenvalues --- 0.05480 0.05624 0.05801 0.05846 0.05937 Eigenvalues --- 0.06170 0.06452 0.06572 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08238 0.08446 Eigenvalues --- 0.08756 0.09242 0.09739 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10713 0.11284 Eigenvalues --- 0.11557 0.11679 0.12206 0.12453 0.12655 Eigenvalues --- 0.13188 0.13551 0.13681 0.14945 0.15637 Eigenvalues --- 0.16426 0.16891 0.17108 0.17902 0.18355 Eigenvalues --- 0.18453 0.19398 0.20592 0.20694 0.20895 Eigenvalues --- 0.21834 0.22067 0.22466 0.23285 0.24650 Eigenvalues --- 0.25253 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32842 0.36603 0.37160 0.38474 0.41721 Eigenvalues --- 0.43047 0.45445 0.45569 0.45957 0.49855 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58612 Eigenvalues --- 0.60891 0.61681 0.63102 0.64485 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74544 Eigenvalues --- 0.76271 0.78432 0.78849 0.79674 0.80196 Eigenvalues --- 0.80687 0.83124 0.83926 0.84155 0.84957 Eigenvalues --- 0.85685 0.86110 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93936 0.94248 Eigenvalues --- 1.00646 1.02699 1.03419 1.10685 1.14112 Eigenvalues --- 1.26414 1.30312 1.31316 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48302 0.48170 -0.42653 0.27452 -0.27236 Y39 X39 Z38 Z36 Y37 1 0.22258 -0.19917 -0.18392 -0.15439 0.14426 RFO step: Lambda0=1.343161693D-12 Lambda=-1.15498162D-07. Linear search not attempted -- option 19 set. TrRot= 0.000050 -0.000008 0.000103 -0.000003 0.000003 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28128 0.00000 0.00000 -0.00026 -0.00023 -5.28150 Y1 -3.06652 0.00001 0.00000 0.00012 0.00014 -3.06638 Z1 0.00183 0.00001 0.00000 0.00102 0.00114 0.00296 X2 -7.80347 0.00000 0.00000 0.00022 0.00026 -7.80320 Y2 -2.26474 0.00000 0.00000 0.00054 0.00057 -2.26416 Z2 -0.35096 -0.00001 0.00000 -0.00133 -0.00121 -0.35217 X3 -3.76382 -0.00001 0.00000 -0.00011 -0.00006 -3.76388 Y3 -0.62453 0.00000 0.00000 -0.00002 -0.00001 -0.62454 Z3 0.36358 0.00001 0.00000 0.00112 0.00124 0.36482 X4 -5.61521 0.00000 0.00000 0.00004 0.00010 -5.61512 Y4 1.29112 -0.00001 0.00000 0.00014 0.00016 1.29127 Z4 0.42180 0.00000 0.00000 0.00115 0.00127 0.42307 X5 -0.78169 0.00000 0.00000 -0.00046 -0.00040 -0.78209 Y5 2.64430 0.00000 0.00000 0.00014 0.00014 2.64444 Z5 -1.35716 0.00000 0.00000 0.00109 0.00119 -1.35597 X6 1.77474 -0.00001 0.00000 -0.00112 -0.00106 1.77367 Y6 2.74918 0.00000 0.00000 0.00094 0.00092 2.75010 Z6 -2.08921 0.00000 0.00000 -0.00091 -0.00081 -2.09003 X7 -0.66866 0.00000 0.00000 0.00137 0.00144 -0.66722 Y7 3.34482 0.00000 0.00000 -0.00078 -0.00079 3.34404 Z7 1.45086 0.00000 0.00000 0.00131 0.00142 1.45228 X8 1.56870 0.00000 0.00000 0.00220 0.00228 1.57099 Y8 4.79307 0.00001 0.00000 -0.00189 -0.00190 4.79117 Z8 1.66962 0.00000 0.00000 0.00072 0.00082 1.67044 X9 -0.40441 0.00000 0.00000 0.00106 0.00112 -0.40329 Y9 0.95094 0.00000 0.00000 -0.00139 -0.00140 0.94955 Z9 3.02233 0.00000 0.00000 0.00041 0.00051 3.02284 X10 -2.44589 0.00000 0.00000 -0.00014 -0.00008 -2.44597 Y10 -0.78071 0.00000 0.00000 -0.00012 -0.00011 -0.78082 Z10 2.66108 0.00000 0.00000 0.00114 0.00125 2.66233 X11 -8.63800 0.00001 0.00000 -0.00244 -0.00238 -8.64038 Y11 -0.06258 0.00000 0.00000 -0.00025 -0.00021 -0.06279 Z11 3.58348 0.00000 0.00000 -0.00137 -0.00125 3.58223 X12 -9.97221 -0.00001 0.00000 0.00095 0.00100 -9.97121 Y12 1.65783 -0.00001 0.00000 0.00081 0.00085 1.65868 Z12 -0.68833 0.00001 0.00000 -0.00201 -0.00188 -0.69021 X13 -8.03841 0.00000 0.00000 -0.00036 -0.00031 -8.03872 Y13 0.14824 0.00000 0.00000 0.00029 0.00033 0.14857 Z13 0.77463 0.00000 0.00000 -0.00092 -0.00079 0.77384 X14 2.84451 0.00000 0.00000 -0.00015 -0.00007 2.84444 Y14 4.79428 0.00000 0.00000 0.00015 0.00013 4.79441 Z14 -0.72163 0.00001 0.00000 -0.00053 -0.00044 -0.72207 X15 2.37330 0.00001 0.00000 -0.00183 -0.00175 2.37155 Y15 7.30050 0.00001 0.00000 0.00119 0.00117 7.30167 Z15 -2.05971 0.00001 0.00000 0.00188 0.00198 -2.05774 X16 5.61587 -0.00001 0.00000 0.00040 0.00047 5.61634 Y16 4.26605 0.00002 0.00000 0.00003 -0.00001 4.26604 Z16 -0.29640 0.00000 0.00000 -0.00388 -0.00379 -0.30019 X17 -4.67995 0.00000 0.00000 0.00081 0.00083 -4.67912 Y17 -4.09379 -0.00001 0.00000 -0.00095 -0.00093 -4.09472 Z17 -1.67479 -0.00001 0.00000 0.00194 0.00205 -1.67273 X18 -5.07080 0.00000 0.00000 -0.00169 -0.00166 -5.07245 Y18 -4.25201 0.00000 0.00000 0.00094 0.00095 -4.25105 Z18 1.68295 0.00001 0.00000 0.00184 0.00196 1.68491 X19 -1.91702 0.00000 0.00000 -0.00165 -0.00159 -1.91860 Y19 4.01659 0.00000 0.00000 0.00017 0.00017 4.01675 Z19 -2.41103 0.00000 0.00000 0.00244 0.00255 -2.40849 X20 -2.30129 0.00000 0.00000 0.00210 0.00218 -2.29911 Y20 4.45659 0.00000 0.00000 -0.00027 -0.00027 4.45633 Z20 2.03574 0.00000 0.00000 0.00250 0.00261 2.03834 X21 1.37682 0.00000 0.00000 0.00028 0.00033 1.37715 Y21 0.05194 0.00000 0.00000 -0.00203 -0.00204 0.04990 Z21 2.47275 0.00000 0.00000 -0.00105 -0.00095 2.47180 X22 -0.33278 0.00000 0.00000 0.00254 0.00261 -0.33017 Y22 1.37867 0.00000 0.00000 -0.00221 -0.00222 1.37645 Z22 5.03549 0.00000 0.00000 0.00053 0.00064 5.03613 X23 -8.70592 0.00000 0.00000 -0.00399 -0.00392 -8.70984 Y23 1.81703 0.00002 0.00000 -0.00028 -0.00024 1.81679 Z23 4.43097 0.00001 0.00000 -0.00110 -0.00097 4.43000 X24 -7.18793 0.00001 0.00000 -0.00255 -0.00249 -7.19042 Y24 -1.16260 0.00000 0.00000 0.00028 0.00031 -1.16230 Z24 4.55277 0.00000 0.00000 -0.00045 -0.00033 4.55244 X25 -10.46806 -0.00001 0.00000 -0.00232 -0.00226 -10.47033 Y25 -0.97961 -0.00001 0.00000 -0.00120 -0.00116 -0.98076 Z25 3.84179 0.00000 0.00000 -0.00291 -0.00278 3.83901 X26 -10.11457 0.00000 0.00000 0.00107 0.00114 -10.11343 Y26 3.56691 -0.00001 0.00000 0.00075 0.00080 3.56770 Z26 0.07852 0.00000 0.00000 -0.00199 -0.00186 0.07666 X27 -11.81979 0.00001 0.00000 0.00064 0.00069 -11.81910 Y27 0.75108 0.00000 0.00000 0.00139 0.00144 0.75252 Z27 -0.55290 0.00000 0.00000 -0.00319 -0.00306 -0.55596 X28 -9.40113 0.00000 0.00000 0.00221 0.00226 -9.39887 Y28 1.75496 0.00000 0.00000 0.00074 0.00078 1.75574 Z28 -2.66628 0.00000 0.00000 -0.00166 -0.00153 -2.66781 X29 3.32119 0.00000 0.00000 -0.00345 -0.00338 3.31781 Y29 7.30960 0.00000 0.00000 0.00287 0.00284 7.31244 Z29 -3.89258 0.00000 0.00000 0.00099 0.00109 -3.89149 X30 3.11777 0.00000 0.00000 -0.00101 -0.00092 3.11685 Y30 8.84821 -0.00001 0.00000 0.00028 0.00026 8.84847 Z30 -0.91732 0.00000 0.00000 0.00254 0.00263 -0.91469 X31 0.35638 -0.00001 0.00000 -0.00222 -0.00214 0.35424 Y31 7.62286 0.00000 0.00000 0.00122 0.00121 7.62407 Z31 -2.34840 0.00000 0.00000 0.00395 0.00406 -2.34434 X32 6.60020 0.00002 0.00000 -0.00150 -0.00144 6.59876 Y32 4.10660 -0.00001 0.00000 0.00058 0.00054 4.10715 Z32 -2.10153 -0.00002 0.00000 -0.00517 -0.00509 -2.10661 X33 5.82089 0.00000 0.00000 0.00143 0.00149 5.82238 Y33 2.50473 -0.00003 0.00000 -0.00059 -0.00062 2.50411 Z33 0.74558 0.00001 0.00000 -0.00483 -0.00475 0.74083 X34 6.46469 0.00000 0.00000 0.00164 0.00172 6.46642 Y34 5.80097 0.00001 0.00000 -0.00030 -0.00034 5.80063 Z34 0.78905 0.00000 0.00000 -0.00432 -0.00423 0.78482 X35 -0.45445 0.00000 0.00000 0.00012 0.00015 -0.45430 Y35 -1.99153 0.00000 0.00000 0.00004 0.00003 -1.99150 Z35 -2.66210 0.00000 0.00000 0.00107 0.00117 -2.66093 X36 1.03275 -0.00003 0.00000 0.00029 0.00032 1.03307 Y36 -4.58348 -0.00002 0.00000 -0.00021 -0.00023 -4.58371 Z36 -0.36153 -0.00002 0.00000 0.00050 0.00060 -0.36093 X37 3.32860 -0.00001 0.00000 0.00017 0.00019 3.32879 Y37 -4.01238 -0.00001 0.00000 -0.00014 -0.00017 -4.01254 Z37 -1.40740 0.00000 0.00000 0.00040 0.00049 -1.40691 X38 -2.01952 0.00000 0.00000 -0.00014 -0.00010 -2.01962 Y38 0.06292 0.00000 0.00000 0.00000 0.00001 0.06293 Z38 -1.86793 0.00001 0.00000 0.00107 0.00118 -1.86675 X39 -3.01169 0.00000 0.00000 -0.00012 -0.00008 -3.01178 Y39 -0.19563 0.00000 0.00000 -0.00008 -0.00007 -0.19570 Z39 -4.15486 -0.00001 0.00000 0.00107 0.00118 -4.15368 X40 0.55640 0.00000 0.00000 0.00055 0.00058 0.55699 Y40 -4.07072 0.00000 0.00000 -0.00049 -0.00050 -4.07122 Z40 1.56222 0.00000 0.00000 0.00064 0.00074 1.56296 X41 3.63875 0.00000 0.00000 -0.00001 0.00000 3.63875 Y41 -4.60260 0.00000 0.00000 -0.00008 -0.00011 -4.60271 Z41 -3.34772 0.00000 0.00000 0.00036 0.00045 -3.34727 X42 5.46657 0.00000 0.00000 0.00025 0.00028 5.46686 Y42 -2.80092 0.00000 0.00000 -0.00011 -0.00015 -2.80106 Z42 -0.18872 0.00000 0.00000 0.00021 0.00030 -0.18842 X43 7.52698 0.00000 0.00000 0.00047 0.00050 7.52748 Y43 -2.06600 0.00000 0.00000 -0.00089 -0.00094 -2.06694 Z43 -1.68318 0.00000 0.00000 0.00009 0.00017 -1.68301 X44 5.63460 0.00000 0.00000 0.00017 0.00022 5.63482 Y44 -2.51890 0.00000 0.00000 0.00074 0.00070 -2.51820 Z44 2.44370 0.00000 0.00000 0.00015 0.00024 2.44393 X45 9.67927 0.00000 0.00000 0.00053 0.00058 9.67985 Y45 -1.04887 0.00000 0.00000 -0.00075 -0.00081 -1.04968 Z45 -0.58957 0.00000 0.00000 -0.00013 -0.00006 -0.58962 X46 7.42463 0.00000 0.00000 0.00060 0.00063 7.42526 Y46 -2.30228 0.00000 0.00000 -0.00166 -0.00171 -2.30399 Z46 -3.71634 0.00000 0.00000 0.00016 0.00025 -3.71610 X47 7.78526 0.00000 0.00000 0.00017 0.00023 7.78549 Y47 -1.49810 0.00000 0.00000 0.00101 0.00096 -1.49714 Z47 3.53171 0.00000 0.00000 -0.00009 -0.00001 3.53170 X48 4.11013 0.00000 0.00000 0.00009 0.00013 4.11026 Y48 -3.16053 0.00000 0.00000 0.00126 0.00123 -3.15930 Z48 3.65060 0.00000 0.00000 0.00032 0.00042 3.65102 X49 9.81066 0.00000 0.00000 0.00036 0.00041 9.81107 Y49 -0.76035 0.00000 0.00000 0.00027 0.00021 -0.76014 Z49 2.01929 0.00000 0.00000 -0.00023 -0.00015 2.01914 X50 11.25498 0.00000 0.00000 0.00072 0.00076 11.25574 Y50 -0.48429 0.00000 0.00000 -0.00143 -0.00150 -0.48579 Z50 -1.76819 0.00000 0.00000 -0.00023 -0.00016 -1.76835 X51 7.89873 0.00000 0.00000 0.00004 0.00010 7.89882 Y51 -1.29900 0.00000 0.00000 0.00178 0.00173 -1.29727 Z51 5.56605 0.00000 0.00000 -0.00015 -0.00007 5.56598 X52 11.49452 0.00000 0.00000 0.00036 0.00042 11.49494 Y52 0.02556 0.00000 0.00000 0.00047 0.00040 0.02596 Z52 2.87995 0.00000 0.00000 -0.00040 -0.00032 2.87962 X53 -0.15982 0.00003 0.00000 0.00083 0.00085 -0.15898 Y53 -5.98504 0.00002 0.00000 -0.00054 -0.00055 -5.98559 Z53 -1.24379 0.00002 0.00000 0.00078 0.00088 -1.24291 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005085 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-5.641149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800450 -1.775375 -0.230499 2 8 0 -4.134355 -1.333629 -0.378075 3 6 0 -1.998859 -0.510424 0.099158 4 8 0 -2.979180 0.494366 0.232570 5 6 0 -0.418323 1.305906 -0.617956 6 8 0 0.935635 1.402586 -0.992910 7 6 0 -0.363676 1.517658 0.899051 8 8 0 0.819829 2.267213 1.099223 9 6 0 -0.226607 0.170130 1.592731 10 8 0 -1.306263 -0.720530 1.302289 11 6 0 -4.586330 -0.394379 1.813165 12 6 0 -5.282065 0.749387 -0.342096 13 6 0 -4.262081 -0.126691 0.348346 14 6 0 1.498753 2.402268 -0.156903 15 6 0 1.250586 3.796042 -0.721138 16 6 0 2.964839 2.100934 0.041583 17 1 0 -2.477840 -2.223148 -1.168299 18 1 0 -2.693021 -2.492457 0.589063 19 1 0 -1.017924 2.086606 -1.097815 20 1 0 -1.228799 2.070221 1.265928 21 1 0 0.716986 -0.272472 1.256438 22 1 0 -0.192293 0.282655 2.676124 23 1 0 -4.625440 0.547502 2.363826 24 1 0 -3.820772 -1.026910 2.265573 25 1 0 -5.554957 -0.891892 1.893263 26 1 0 -5.359517 1.711262 0.167478 27 1 0 -6.259934 0.264912 -0.325855 28 1 0 -4.975054 0.910650 -1.376152 29 1 0 1.755187 3.903917 -1.683505 30 1 0 1.642102 4.546418 -0.031888 31 1 0 0.183588 3.981511 -0.858303 32 1 0 3.488569 2.118005 -0.915775 33 1 0 3.072200 1.115772 0.491710 34 1 0 3.411926 2.848128 0.699835 35 8 0 -0.240724 -1.060992 -1.562175 36 6 0 0.542274 -2.553102 -0.493043 37 6 0 1.759145 -2.194104 -1.006771 38 6 0 -1.071340 -0.024230 -1.033164 39 8 0 -1.591455 -0.033028 -2.253142 40 1 0 0.286129 -2.390604 0.546901 41 1 0 1.927440 -2.396573 -2.060063 42 6 0 2.887616 -1.624280 -0.293528 43 6 0 3.980980 -1.154556 -1.034753 44 6 0 2.970855 -1.622028 1.107814 45 6 0 5.117342 -0.679972 -0.398133 46 1 0 3.931251 -1.166071 -2.118053 47 6 0 4.106330 -1.145132 1.741688 48 1 0 2.161746 -2.026748 1.704068 49 6 0 5.181187 -0.672894 0.991091 50 1 0 5.953580 -0.317458 -0.983654 51 1 0 4.161949 -1.153246 2.823567 52 1 0 6.070193 -0.307017 1.491277 53 1 0 -0.086242 -3.241796 -1.037792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676501 0.1374133 0.1214465 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0229980590 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9710969640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000007 -0.000014 Ang= -0.01 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= 33007467. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3304 365. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1077. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3310 363. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018743 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004040 -0.000011335 -0.000006053 2 8 0.000006385 -0.000003438 0.000012431 3 6 0.000003042 -0.000002104 -0.000002682 4 8 -0.000005520 -0.000003441 0.000004869 5 6 0.000000159 -0.000001297 -0.000000490 6 8 -0.000002121 0.000003340 0.000000977 7 6 0.000000526 0.000001503 0.000001976 8 8 0.000003013 -0.000002899 -0.000014202 9 6 0.000000508 0.000001367 0.000000291 10 8 0.000003464 0.000000196 -0.000002348 11 6 -0.000007530 -0.000000307 0.000016887 12 6 0.000003984 -0.000003821 -0.000004354 13 6 0.000003024 -0.000004342 0.000002297 14 6 0.000000150 -0.000001071 -0.000005577 15 6 -0.000010090 -0.000007897 -0.000010297 16 6 0.000005192 -0.000013166 -0.000007156 17 1 -0.000004984 0.000010138 0.000014341 18 1 -0.000003199 0.000002517 -0.000007093 19 1 0.000000472 -0.000000311 -0.000000588 20 1 0.000002888 0.000000074 -0.000000610 21 1 -0.000002031 0.000002526 0.000000364 22 1 0.000000218 0.000001133 -0.000002230 23 1 0.000002933 -0.000027285 -0.000011021 24 1 -0.000014327 0.000008915 -0.000004308 25 1 0.000026639 0.000012109 -0.000000873 26 1 -0.000002202 0.000006535 0.000003275 27 1 -0.000005592 -0.000005463 0.000001395 28 1 -0.000001514 -0.000001433 0.000003609 29 1 -0.000008023 -0.000000577 0.000011657 30 1 -0.000000203 0.000002938 -0.000001466 31 1 0.000017510 -0.000005682 0.000002597 32 1 -0.000020391 0.000006110 0.000026415 33 1 -0.000000965 0.000027286 -0.000014121 34 1 0.000000152 -0.000008376 -0.000002113 35 8 -0.000005258 -0.000001743 0.000001767 36 6 -0.000001080 0.000013389 0.000029762 37 6 0.000031227 0.000009676 -0.000008446 38 6 -0.000001721 -0.000002842 -0.000002180 39 8 0.000004255 -0.000003380 0.000007376 40 1 -0.000004082 -0.000001243 -0.000001418 41 1 0.000002988 -0.000000525 -0.000001608 42 6 0.000006632 0.000002428 -0.000002294 43 6 0.000000118 0.000003294 0.000001668 44 6 0.000003323 0.000001361 -0.000002056 45 6 -0.000001877 0.000002563 -0.000002278 46 1 -0.000000508 0.000001805 0.000000967 47 6 0.000001283 0.000002169 -0.000003549 48 1 0.000002493 0.000001408 -0.000001376 49 6 -0.000000936 0.000002511 -0.000001859 50 1 -0.000002488 0.000001125 0.000000350 51 1 0.000000716 0.000000391 -0.000002576 52 1 -0.000001551 0.000000353 -0.000001997 53 1 -0.000029139 -0.000015187 -0.000016054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031227 RMS 0.000008288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 15 16 17 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 --- -0.14843 0.00013 0.00027 0.00060 0.00067 Eigenvalues --- 0.00096 0.00108 0.00137 0.00148 0.00169 Eigenvalues --- 0.00188 0.00218 0.00267 0.00288 0.00312 Eigenvalues --- 0.00405 0.00434 0.00627 0.00667 0.00721 Eigenvalues --- 0.00920 0.00966 0.01115 0.01383 0.01503 Eigenvalues --- 0.01582 0.01717 0.02050 0.02186 0.02425 Eigenvalues --- 0.02570 0.02581 0.02929 0.03040 0.03225 Eigenvalues --- 0.03282 0.03621 0.03697 0.04077 0.04444 Eigenvalues --- 0.04707 0.04772 0.05027 0.05310 0.05397 Eigenvalues --- 0.05480 0.05625 0.05801 0.05846 0.05937 Eigenvalues --- 0.06169 0.06453 0.06573 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07826 0.08239 0.08446 Eigenvalues --- 0.08757 0.09242 0.09739 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10714 0.11284 Eigenvalues --- 0.11557 0.11679 0.12209 0.12454 0.12655 Eigenvalues --- 0.13188 0.13551 0.13681 0.14945 0.15637 Eigenvalues --- 0.16426 0.16892 0.17110 0.17902 0.18355 Eigenvalues --- 0.18454 0.19399 0.20593 0.20694 0.20895 Eigenvalues --- 0.21834 0.22067 0.22467 0.23285 0.24650 Eigenvalues --- 0.25253 0.26426 0.28033 0.30492 0.30877 Eigenvalues --- 0.32843 0.36604 0.37160 0.38474 0.41721 Eigenvalues --- 0.43047 0.45445 0.45569 0.45957 0.49855 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58613 Eigenvalues --- 0.60891 0.61681 0.63102 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74544 Eigenvalues --- 0.76272 0.78432 0.78849 0.79674 0.80196 Eigenvalues --- 0.80687 0.83124 0.83926 0.84156 0.84957 Eigenvalues --- 0.85686 0.86109 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93936 0.94248 Eigenvalues --- 1.00647 1.02699 1.03420 1.10685 1.14113 Eigenvalues --- 1.26420 1.30312 1.31317 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48302 0.48168 -0.42652 0.27454 -0.27237 Y39 X39 Z38 Z36 Y37 1 0.22260 -0.19919 -0.18393 -0.15441 0.14425 RFO step: Lambda0=2.428654500D-12 Lambda=-6.78483997D-08. Linear search not attempted -- option 19 set. TrRot= -0.000006 -0.000013 -0.000037 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28150 0.00000 0.00000 0.00009 0.00008 -5.28142 Y1 -3.06638 -0.00001 0.00000 -0.00002 -0.00004 -3.06642 Z1 0.00296 -0.00001 0.00000 -0.00051 -0.00058 0.00239 X2 -7.80320 0.00001 0.00000 -0.00012 -0.00012 -7.80333 Y2 -2.26416 0.00000 0.00000 -0.00017 -0.00018 -2.26434 Z2 -0.35217 0.00001 0.00000 0.00066 0.00058 -0.35159 X3 -3.76388 0.00000 0.00000 0.00007 0.00006 -3.76382 Y3 -0.62454 0.00000 0.00000 -0.00001 -0.00002 -0.62456 Z3 0.36482 0.00000 0.00000 -0.00051 -0.00057 0.36425 X4 -5.61512 -0.00001 0.00000 0.00005 0.00004 -5.61508 Y4 1.29127 0.00000 0.00000 -0.00005 -0.00006 1.29121 Z4 0.42307 0.00000 0.00000 -0.00047 -0.00053 0.42254 X5 -0.78209 0.00000 0.00000 0.00019 0.00019 -0.78190 Y5 2.64444 0.00000 0.00000 -0.00006 -0.00007 2.64437 Z5 -1.35597 0.00000 0.00000 -0.00047 -0.00051 -1.35648 X6 1.77367 0.00000 0.00000 0.00033 0.00034 1.77401 Y6 2.75010 0.00000 0.00000 -0.00023 -0.00024 2.74985 Z6 -2.09003 0.00000 0.00000 -0.00004 -0.00007 -2.09009 X7 -0.66722 0.00000 0.00000 -0.00020 -0.00021 -0.66743 Y7 3.34404 0.00000 0.00000 0.00015 0.00013 3.34417 Z7 1.45228 0.00000 0.00000 -0.00051 -0.00055 1.45173 X8 1.57099 0.00000 0.00000 -0.00030 -0.00031 1.57068 Y8 4.79117 0.00000 0.00000 0.00024 0.00022 4.79139 Z8 1.67044 -0.00001 0.00000 -0.00036 -0.00039 1.67005 X9 -0.40329 0.00000 0.00000 -0.00023 -0.00025 -0.40354 Y9 0.94955 0.00000 0.00000 0.00030 0.00029 0.94983 Z9 3.02284 0.00000 0.00000 -0.00028 -0.00032 3.02252 X10 -2.44597 0.00000 0.00000 0.00010 0.00008 -2.44589 Y10 -0.78082 0.00000 0.00000 -0.00003 -0.00004 -0.78086 Z10 2.66233 0.00000 0.00000 -0.00053 -0.00058 2.66175 X11 -8.64038 -0.00001 0.00000 0.00116 0.00114 -8.63924 Y11 -0.06279 0.00000 0.00000 0.00022 0.00021 -0.06258 Z11 3.58223 0.00002 0.00000 0.00066 0.00058 3.58281 X12 -9.97121 0.00000 0.00000 -0.00034 -0.00034 -9.97155 Y12 1.65868 0.00000 0.00000 -0.00026 -0.00027 1.65841 Z12 -0.69021 0.00000 0.00000 0.00093 0.00084 -0.68937 X13 -8.03872 0.00000 0.00000 0.00021 0.00020 -8.03851 Y13 0.14857 0.00000 0.00000 -0.00005 -0.00007 0.14850 Z13 0.77384 0.00000 0.00000 0.00046 0.00038 0.77422 X14 2.84444 0.00000 0.00000 0.00009 0.00009 2.84453 Y14 4.79441 0.00000 0.00000 -0.00006 -0.00008 4.79433 Z14 -0.72207 -0.00001 0.00000 -0.00010 -0.00012 -0.72219 X15 2.37155 -0.00001 0.00000 0.00030 0.00031 2.37186 Y15 7.30167 -0.00001 0.00000 -0.00031 -0.00032 7.30135 Z15 -2.05774 -0.00001 0.00000 -0.00054 -0.00056 -2.05830 X16 5.61634 0.00001 0.00000 -0.00003 -0.00003 5.61631 Y16 4.26604 -0.00001 0.00000 0.00013 0.00012 4.26616 Z16 -0.30019 -0.00001 0.00000 0.00057 0.00056 -0.29963 X17 -4.67912 0.00000 0.00000 -0.00047 -0.00047 -4.67959 Y17 -4.09472 0.00001 0.00000 0.00054 0.00053 -4.09419 Z17 -1.67273 0.00001 0.00000 -0.00098 -0.00104 -1.67377 X18 -5.07245 0.00000 0.00000 0.00074 0.00072 -5.07173 Y18 -4.25105 0.00000 0.00000 -0.00047 -0.00048 -4.25154 Z18 1.68491 -0.00001 0.00000 -0.00096 -0.00102 1.68389 X19 -1.91860 0.00000 0.00000 0.00046 0.00047 -1.91813 Y19 4.01675 0.00000 0.00000 -0.00006 -0.00007 4.01668 Z19 -2.40849 0.00000 0.00000 -0.00076 -0.00080 -2.40929 X20 -2.29911 0.00000 0.00000 -0.00029 -0.00030 -2.29941 Y20 4.45633 0.00000 0.00000 0.00015 0.00013 4.45646 Z20 2.03834 0.00000 0.00000 -0.00079 -0.00084 2.03750 X21 1.37715 0.00000 0.00000 -0.00001 -0.00003 1.37712 Y21 0.04990 0.00000 0.00000 0.00047 0.00046 0.05035 Z21 2.47180 0.00000 0.00000 0.00015 0.00012 2.47191 X22 -0.33017 0.00000 0.00000 -0.00066 -0.00069 -0.33086 Y22 1.37645 0.00000 0.00000 0.00051 0.00050 1.37695 Z22 5.03613 0.00000 0.00000 -0.00031 -0.00035 5.03578 X23 -8.70984 0.00000 0.00000 0.00220 0.00217 -8.70767 Y23 1.81679 -0.00003 0.00000 0.00018 0.00017 1.81696 Z23 4.43000 -0.00001 0.00000 0.00057 0.00049 4.43049 X24 -7.19042 -0.00001 0.00000 0.00101 0.00099 -7.18944 Y24 -1.16230 0.00001 0.00000 -0.00026 -0.00027 -1.16257 Z24 4.55244 0.00000 0.00000 0.00019 0.00012 4.55256 X25 -10.47033 0.00003 0.00000 0.00101 0.00098 -10.46935 Y25 -0.98076 0.00001 0.00000 0.00098 0.00096 -0.97980 Z25 3.83901 0.00000 0.00000 0.00137 0.00128 3.84029 X26 -10.11343 0.00000 0.00000 -0.00053 -0.00054 -10.11397 Y26 3.56770 0.00001 0.00000 -0.00027 -0.00028 3.56742 Z26 0.07666 0.00000 0.00000 0.00103 0.00094 0.07759 X27 -11.81910 -0.00001 0.00000 -0.00018 -0.00018 -11.81929 Y27 0.75252 -0.00001 0.00000 -0.00061 -0.00063 0.75190 Z27 -0.55596 0.00000 0.00000 0.00129 0.00119 -0.55476 X28 -9.39887 0.00000 0.00000 -0.00079 -0.00078 -9.39965 Y28 1.75574 0.00000 0.00000 -0.00011 -0.00012 1.75561 Z28 -2.66781 0.00000 0.00000 0.00081 0.00073 -2.66709 X29 3.31781 -0.00001 0.00000 0.00032 0.00033 3.31814 Y29 7.31244 0.00000 0.00000 -0.00071 -0.00073 7.31172 Z29 -3.89149 0.00001 0.00000 -0.00048 -0.00050 -3.89199 X30 3.11685 0.00000 0.00000 0.00034 0.00034 3.11720 Y30 8.84847 0.00000 0.00000 -0.00009 -0.00010 8.84837 Z30 -0.91469 0.00000 0.00000 -0.00085 -0.00087 -0.91555 X31 0.35424 0.00002 0.00000 0.00039 0.00039 0.35464 Y31 7.62407 -0.00001 0.00000 -0.00032 -0.00033 7.62374 Z31 -2.34434 0.00000 0.00000 -0.00064 -0.00068 -2.34502 X32 6.59876 -0.00002 0.00000 0.00043 0.00044 6.59920 Y32 4.10715 0.00001 0.00000 0.00087 0.00085 4.10800 Z32 -2.10661 0.00003 0.00000 0.00089 0.00089 -2.10573 X33 5.82238 0.00000 0.00000 -0.00008 -0.00008 5.82230 Y33 2.50411 0.00003 0.00000 -0.00005 -0.00007 2.50404 Z33 0.74083 -0.00001 0.00000 0.00006 0.00006 0.74089 X34 6.46642 0.00000 0.00000 -0.00051 -0.00052 6.46590 Y34 5.80063 -0.00001 0.00000 -0.00015 -0.00017 5.80047 Z34 0.78482 0.00000 0.00000 0.00131 0.00130 0.78612 X35 -0.45430 -0.00001 0.00000 0.00000 0.00001 -0.45430 Y35 -1.99150 0.00000 0.00000 -0.00001 -0.00002 -1.99152 Z35 -2.66093 0.00000 0.00000 -0.00048 -0.00052 -2.66145 X36 1.03307 0.00000 0.00000 -0.00024 -0.00024 1.03282 Y36 -4.58371 0.00001 0.00000 0.00006 0.00004 -4.58366 Z36 -0.36093 0.00003 0.00000 -0.00037 -0.00040 -0.36133 X37 3.32879 0.00003 0.00000 0.00003 0.00003 3.32882 Y37 -4.01254 0.00001 0.00000 -0.00013 -0.00015 -4.01269 Z37 -1.40691 -0.00001 0.00000 -0.00011 -0.00013 -1.40704 X38 -2.01962 0.00000 0.00000 0.00009 0.00010 -2.01952 Y38 0.06293 0.00000 0.00000 0.00000 -0.00001 0.06291 Z38 -1.86675 0.00000 0.00000 -0.00048 -0.00053 -1.86728 X39 -3.01178 0.00000 0.00000 0.00013 0.00014 -3.01163 Y39 -0.19570 0.00000 0.00000 0.00004 0.00002 -0.19567 Z39 -4.15368 0.00001 0.00000 -0.00050 -0.00055 -4.15423 X40 0.55699 0.00000 0.00000 -0.00052 -0.00053 0.55645 Y40 -4.07122 0.00000 0.00000 0.00013 0.00012 -4.07110 Z40 1.56296 0.00000 0.00000 -0.00046 -0.00050 1.56247 X41 3.63875 0.00000 0.00000 0.00024 0.00025 3.63900 Y41 -4.60271 0.00000 0.00000 -0.00014 -0.00016 -4.60286 Z41 -3.34727 0.00000 0.00000 -0.00008 -0.00010 -3.34737 X42 5.46686 0.00001 0.00000 -0.00010 -0.00010 5.46675 Y42 -2.80106 0.00000 0.00000 -0.00014 -0.00016 -2.80122 Z42 -0.18842 0.00000 0.00000 0.00012 0.00011 -0.18830 X43 7.52748 0.00000 0.00000 -0.00020 -0.00020 7.52729 Y43 -2.06694 0.00000 0.00000 0.00046 0.00044 -2.06650 Z43 -1.68301 0.00000 0.00000 0.00030 0.00030 -1.68271 X44 5.63482 0.00000 0.00000 -0.00021 -0.00023 5.63459 Y44 -2.51820 0.00000 0.00000 -0.00058 -0.00059 -2.51879 Z44 2.44393 0.00000 0.00000 0.00016 0.00016 2.44409 X45 9.67985 0.00000 0.00000 -0.00039 -0.00039 9.67946 Y45 -1.04968 0.00000 0.00000 0.00057 0.00056 -1.04912 Z45 -0.58962 0.00000 0.00000 0.00053 0.00054 -0.58908 X46 7.42526 0.00000 0.00000 -0.00017 -0.00015 7.42511 Y46 -2.30399 0.00000 0.00000 0.00091 0.00089 -2.30310 Z46 -3.71610 0.00000 0.00000 0.00025 0.00025 -3.71584 X47 7.78549 0.00000 0.00000 -0.00037 -0.00039 7.78510 Y47 -1.49714 0.00000 0.00000 -0.00052 -0.00053 -1.49767 Z47 3.53170 0.00000 0.00000 0.00040 0.00041 3.53211 X48 4.11026 0.00000 0.00000 -0.00017 -0.00019 4.11007 Y48 -3.15930 0.00000 0.00000 -0.00099 -0.00100 -3.16031 Z48 3.65102 0.00000 0.00000 -0.00001 -0.00003 3.65099 X49 9.81107 0.00000 0.00000 -0.00045 -0.00047 9.81060 Y49 -0.76014 0.00000 0.00000 0.00005 0.00004 -0.76010 Z49 2.01914 0.00000 0.00000 0.00059 0.00060 2.01974 X50 11.25574 0.00000 0.00000 -0.00049 -0.00049 11.25526 Y50 -0.48579 0.00000 0.00000 0.00111 0.00109 -0.48470 Z50 -1.76835 0.00000 0.00000 0.00066 0.00068 -1.76767 X51 7.89882 0.00000 0.00000 -0.00042 -0.00046 7.89837 Y51 -1.29727 0.00000 0.00000 -0.00092 -0.00093 -1.29820 Z51 5.56598 0.00000 0.00000 0.00044 0.00044 5.56642 X52 11.49494 0.00000 0.00000 -0.00058 -0.00060 11.49434 Y52 0.02596 0.00000 0.00000 0.00011 0.00010 0.02606 Z52 2.87962 0.00000 0.00000 0.00076 0.00078 2.88041 X53 -0.15898 -0.00003 0.00000 -0.00057 -0.00057 -0.15955 Y53 -5.98559 -0.00002 0.00000 0.00033 0.00032 -5.98528 Z53 -1.24291 -0.00002 0.00000 -0.00067 -0.00070 -1.24361 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002168 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.173811D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800429 -1.775302 -0.230816 2 8 0 -4.134440 -1.333670 -0.377757 3 6 0 -1.998826 -0.510370 0.098894 4 8 0 -2.979144 0.494403 0.232379 5 6 0 -0.418202 1.305940 -0.618126 6 8 0 0.935828 1.402501 -0.992869 7 6 0 -0.363750 1.517731 0.898877 8 8 0 0.819716 2.267298 1.099157 9 6 0 -0.226712 0.170237 1.592625 10 8 0 -1.306209 -0.720552 1.302002 11 6 0 -4.585709 -0.394309 1.813554 12 6 0 -5.282237 0.749298 -0.341538 13 6 0 -4.261967 -0.126693 0.348622 14 6 0 1.498841 2.402229 -0.156844 15 6 0 1.250803 3.795926 -0.721258 16 6 0 2.964857 2.100928 0.041982 17 1 0 -2.478126 -2.222715 -1.168854 18 1 0 -2.692660 -2.492634 0.588456 19 1 0 -1.017650 2.086686 -1.098099 20 1 0 -1.228907 2.070308 1.265637 21 1 0 0.716984 -0.272298 1.256540 22 1 0 -0.192619 0.282828 2.676016 23 1 0 -4.624254 0.547532 2.364210 24 1 0 -3.820234 -1.027097 2.265655 25 1 0 -5.554427 -0.891453 1.894051 26 1 0 -5.359772 1.711140 0.168130 27 1 0 -6.260027 0.264630 -0.325141 28 1 0 -4.975468 0.910688 -1.375642 29 1 0 1.755407 3.903621 -1.683614 30 1 0 1.642355 4.546398 -0.032126 31 1 0 0.183852 3.981420 -0.858462 32 1 0 3.488825 2.118403 -0.915167 33 1 0 3.072182 1.115674 0.491787 34 1 0 3.411702 2.847895 0.700636 35 8 0 -0.240748 -1.060894 -1.562458 36 6 0 0.542109 -2.553035 -0.493340 37 6 0 1.759123 -2.194146 -1.006930 38 6 0 -1.071294 -0.024137 -1.033395 39 8 0 -1.591399 -0.032851 -2.253377 40 1 0 0.285824 -2.390536 0.546569 41 1 0 1.927520 -2.396576 -2.060217 42 6 0 2.887541 -1.624389 -0.293549 43 6 0 3.980852 -1.154344 -1.034632 44 6 0 2.970729 -1.622434 1.107791 45 6 0 5.117125 -0.679756 -0.397871 46 1 0 3.931133 -1.165568 -2.117934 47 6 0 4.106130 -1.145565 1.741809 48 1 0 2.161639 -2.027375 1.703915 49 6 0 5.180944 -0.673021 0.991354 50 1 0 5.953310 -0.316956 -0.983282 51 1 0 4.161728 -1.153941 2.823684 52 1 0 6.069892 -0.307159 1.491647 53 1 0 -0.086597 -3.241533 -1.038255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676360 0.1374180 0.1214515 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0402538837 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2846.9883524000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000001 0.000008 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= 33027372. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 4.81D-15 for 867 333. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2888 534. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018745 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000088 0.000001869 0.000004447 2 8 -0.000000678 -0.000002585 0.000000103 3 6 -0.000000384 -0.000000514 0.000001996 4 8 0.000000864 -0.000001268 0.000000654 5 6 -0.000001260 -0.000000253 0.000000330 6 8 -0.000000625 -0.000000997 -0.000001383 7 6 -0.000000454 -0.000000200 -0.000000762 8 8 -0.000002334 0.000002386 0.000001433 9 6 0.000000762 0.000000242 -0.000000085 10 8 0.000000593 -0.000000577 0.000001471 11 6 0.000004353 -0.000002617 -0.000002507 12 6 -0.000003680 -0.000001798 0.000004899 13 6 -0.000000804 -0.000001575 0.000002516 14 6 -0.000001487 0.000001052 -0.000000369 15 6 -0.000000569 0.000002224 -0.000000054 16 6 -0.000003002 0.000004757 -0.000000068 17 1 0.000002018 -0.000003984 -0.000003509 18 1 0.000002124 -0.000001346 0.000003175 19 1 -0.000000967 -0.000000213 -0.000000060 20 1 -0.000000866 -0.000000032 0.000000073 21 1 0.000000870 -0.000000222 -0.000000168 22 1 0.000000441 0.000000180 0.000000312 23 1 -0.000000651 0.000007996 0.000004731 24 1 0.000005628 -0.000003251 0.000002499 25 1 -0.000007535 -0.000005644 0.000002041 26 1 0.000000249 -0.000006152 -0.000000883 27 1 0.000004325 0.000000665 0.000001337 28 1 -0.000000959 -0.000000998 0.000001614 29 1 0.000000439 -0.000000236 -0.000003149 30 1 -0.000001266 -0.000000470 -0.000000892 31 1 -0.000004790 0.000001428 -0.000001586 32 1 0.000004227 -0.000001112 -0.000007316 33 1 0.000000059 -0.000005998 0.000001872 34 1 -0.000001017 0.000002506 -0.000000976 35 8 0.000002559 0.000000102 0.000000619 36 6 0.000002724 -0.000006751 -0.000011358 37 6 -0.000013597 -0.000001333 0.000003387 38 6 -0.000000598 -0.000000503 0.000000444 39 8 -0.000003558 -0.000000132 -0.000000867 40 1 0.000001756 0.000000323 0.000000860 41 1 -0.000000357 0.000000710 0.000000156 42 6 -0.000002738 0.000001059 0.000000044 43 6 0.000000991 0.000001907 -0.000002839 44 6 0.000000679 0.000002082 -0.000000753 45 6 0.000000238 0.000002691 -0.000001641 46 1 0.000000321 0.000000203 -0.000000747 47 6 0.000000579 0.000002471 -0.000000992 48 1 -0.000000211 0.000000254 0.000000212 49 6 0.000001543 0.000003046 -0.000003086 50 1 0.000001019 0.000001154 -0.000001622 51 1 0.000000441 0.000001279 -0.000000507 52 1 0.000000701 0.000001628 -0.000000985 53 1 0.000013973 0.000006551 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013973 RMS 0.000003042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 --- -0.14843 0.00015 0.00027 0.00063 0.00067 Eigenvalues --- 0.00097 0.00109 0.00138 0.00150 0.00166 Eigenvalues --- 0.00193 0.00217 0.00264 0.00290 0.00312 Eigenvalues --- 0.00405 0.00438 0.00626 0.00669 0.00722 Eigenvalues --- 0.00921 0.00966 0.01115 0.01383 0.01503 Eigenvalues --- 0.01582 0.01717 0.02061 0.02186 0.02426 Eigenvalues --- 0.02571 0.02582 0.02935 0.03040 0.03225 Eigenvalues --- 0.03283 0.03624 0.03698 0.04076 0.04445 Eigenvalues --- 0.04707 0.04772 0.05027 0.05310 0.05397 Eigenvalues --- 0.05480 0.05626 0.05801 0.05846 0.05937 Eigenvalues --- 0.06168 0.06453 0.06574 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07827 0.08239 0.08446 Eigenvalues --- 0.08757 0.09242 0.09738 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10714 0.11284 Eigenvalues --- 0.11557 0.11680 0.12213 0.12456 0.12656 Eigenvalues --- 0.13188 0.13552 0.13681 0.14945 0.15637 Eigenvalues --- 0.16427 0.16893 0.17112 0.17903 0.18355 Eigenvalues --- 0.18454 0.19400 0.20595 0.20694 0.20895 Eigenvalues --- 0.21834 0.22069 0.22467 0.23286 0.24650 Eigenvalues --- 0.25253 0.26427 0.28033 0.30492 0.30877 Eigenvalues --- 0.32845 0.36605 0.37162 0.38474 0.41722 Eigenvalues --- 0.43048 0.45444 0.45570 0.45957 0.49857 Eigenvalues --- 0.51687 0.54341 0.55144 0.56208 0.58613 Eigenvalues --- 0.60891 0.61682 0.63103 0.64484 0.66946 Eigenvalues --- 0.68375 0.70800 0.71028 0.74384 0.74544 Eigenvalues --- 0.76273 0.78433 0.78849 0.79674 0.80196 Eigenvalues --- 0.80688 0.83124 0.83926 0.84156 0.84957 Eigenvalues --- 0.85685 0.86109 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91297 0.93938 0.94248 Eigenvalues --- 1.00649 1.02700 1.03422 1.10685 1.14114 Eigenvalues --- 1.26427 1.30312 1.31318 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48303 0.48165 -0.42653 0.27454 -0.27238 Y39 X39 Z38 Z36 Y37 1 0.22258 -0.19916 -0.18397 -0.15442 0.14421 RFO step: Lambda0=6.032452315D-12 Lambda=-1.97915235D-08. Linear search not attempted -- option 19 set. TrRot= -0.000044 0.000054 -0.000040 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28142 0.00000 0.00000 0.00036 0.00031 -5.28111 Y1 -3.06642 0.00000 0.00000 -0.00001 0.00004 -3.06637 Z1 0.00239 0.00000 0.00000 -0.00013 -0.00018 0.00221 X2 -7.80333 0.00000 0.00000 0.00019 0.00015 -7.80318 Y2 -2.26434 0.00000 0.00000 -0.00026 -0.00021 -2.26455 Z2 -0.35159 0.00000 0.00000 0.00043 0.00037 -0.35122 X3 -3.76382 0.00000 0.00000 0.00015 0.00011 -3.76371 Y3 -0.62456 0.00000 0.00000 0.00015 0.00020 -0.62436 Z3 0.36425 0.00000 0.00000 -0.00027 -0.00032 0.36393 X4 -5.61508 0.00000 0.00000 -0.00004 -0.00008 -5.61516 Y4 1.29121 0.00000 0.00000 -0.00005 0.00000 1.29122 Z4 0.42254 0.00000 0.00000 0.00003 -0.00002 0.42251 X5 -0.78190 0.00000 0.00000 -0.00004 -0.00008 -0.78197 Y5 2.64437 0.00000 0.00000 0.00030 0.00035 2.64472 Z5 -1.35648 0.00000 0.00000 -0.00051 -0.00055 -1.35702 X6 1.77401 0.00000 0.00000 0.00006 0.00002 1.77403 Y6 2.74985 0.00000 0.00000 0.00001 0.00006 2.74992 Z6 -2.09009 0.00000 0.00000 -0.00025 -0.00029 -2.09038 X7 -0.66743 0.00000 0.00000 -0.00015 -0.00020 -0.66763 Y7 3.34417 0.00000 0.00000 0.00040 0.00046 3.34463 Z7 1.45173 0.00000 0.00000 -0.00056 -0.00061 1.45113 X8 1.57068 0.00000 0.00000 -0.00043 -0.00048 1.57020 Y8 4.79139 0.00000 0.00000 0.00086 0.00091 4.79231 Z8 1.67005 0.00000 0.00000 -0.00067 -0.00071 1.66934 X9 -0.40354 0.00000 0.00000 0.00027 0.00021 -0.40332 Y9 0.94983 0.00000 0.00000 0.00044 0.00049 0.95033 Z9 3.02252 0.00000 0.00000 -0.00056 -0.00060 3.02192 X10 -2.44589 0.00000 0.00000 0.00046 0.00041 -2.44549 Y10 -0.78086 0.00000 0.00000 0.00018 0.00024 -0.78063 Z10 2.66175 0.00000 0.00000 -0.00044 -0.00048 2.66127 X11 -8.63924 0.00000 0.00000 0.00099 0.00093 -8.63831 Y11 -0.06258 0.00000 0.00000 -0.00063 -0.00057 -0.06315 Z11 3.58281 0.00000 0.00000 0.00083 0.00077 3.58358 X12 -9.97155 0.00000 0.00000 -0.00041 -0.00045 -9.97200 Y12 1.65841 0.00000 0.00000 -0.00052 -0.00046 1.65795 Z12 -0.68937 0.00000 0.00000 0.00134 0.00128 -0.68809 X13 -8.03851 0.00000 0.00000 0.00019 0.00014 -8.03837 Y13 0.14850 0.00000 0.00000 -0.00037 -0.00031 0.14819 Z13 0.77422 0.00000 0.00000 0.00067 0.00061 0.77482 X14 2.84453 0.00000 0.00000 0.00011 0.00007 2.84460 Y14 4.79433 0.00000 0.00000 0.00010 0.00015 4.79449 Z14 -0.72219 0.00000 0.00000 -0.00042 -0.00045 -0.72264 X15 2.37186 0.00000 0.00000 0.00085 0.00081 2.37267 Y15 7.30135 0.00000 0.00000 -0.00008 -0.00003 7.30132 Z15 -2.05830 0.00000 0.00000 -0.00102 -0.00106 -2.05936 X16 5.61631 0.00000 0.00000 -0.00005 -0.00009 5.61622 Y16 4.26616 0.00000 0.00000 -0.00032 -0.00027 4.26589 Z16 -0.29963 0.00000 0.00000 0.00025 0.00023 -0.29940 X17 -4.67959 0.00000 0.00000 0.00014 0.00010 -4.67949 Y17 -4.09419 0.00000 0.00000 0.00012 0.00018 -4.09402 Z17 -1.67377 0.00000 0.00000 -0.00032 -0.00037 -1.67415 X18 -5.07173 0.00000 0.00000 0.00086 0.00081 -5.07092 Y18 -4.25154 0.00000 0.00000 -0.00008 -0.00002 -4.25156 Z18 1.68389 0.00000 0.00000 -0.00022 -0.00027 1.68362 X19 -1.91813 0.00000 0.00000 0.00020 0.00016 -1.91797 Y19 4.01668 0.00000 0.00000 0.00036 0.00042 4.01710 Z19 -2.40929 0.00000 0.00000 -0.00068 -0.00072 -2.41001 X20 -2.29941 0.00000 0.00000 -0.00032 -0.00037 -2.29978 Y20 4.45646 0.00000 0.00000 0.00014 0.00020 4.45666 Z20 2.03750 0.00000 0.00000 -0.00055 -0.00059 2.03691 X21 1.37712 0.00000 0.00000 0.00032 0.00027 1.37739 Y21 0.05035 0.00000 0.00000 0.00062 0.00067 0.05103 Z21 2.47191 0.00000 0.00000 -0.00067 -0.00071 2.47120 X22 -0.33086 0.00000 0.00000 0.00034 0.00028 -0.33058 Y22 1.37695 0.00000 0.00000 0.00046 0.00051 1.37747 Z22 5.03578 0.00000 0.00000 -0.00057 -0.00061 5.03517 X23 -8.70767 0.00000 0.00000 0.00053 0.00048 -8.70720 Y23 1.81696 0.00001 0.00000 -0.00062 -0.00056 1.81639 Z23 4.43049 0.00000 0.00000 0.00092 0.00086 4.43134 X24 -7.18944 0.00001 0.00000 0.00165 0.00159 -7.18784 Y24 -1.16257 0.00000 0.00000 -0.00016 -0.00011 -1.16267 Z24 4.55256 0.00000 0.00000 0.00044 0.00038 4.55294 X25 -10.46935 -0.00001 0.00000 0.00132 0.00127 -10.46808 Y25 -0.97980 -0.00001 0.00000 -0.00130 -0.00125 -0.98104 Z25 3.84029 0.00000 0.00000 0.00126 0.00119 3.84148 X26 -10.11397 0.00000 0.00000 -0.00026 -0.00031 -10.11428 Y26 3.56742 -0.00001 0.00000 -0.00056 -0.00050 3.56692 Z26 0.07759 0.00000 0.00000 0.00140 0.00134 0.07893 X27 -11.81929 0.00000 0.00000 -0.00028 -0.00032 -11.81960 Y27 0.75190 0.00000 0.00000 -0.00063 -0.00057 0.75132 Z27 -0.55476 0.00000 0.00000 0.00200 0.00193 -0.55284 X28 -9.39965 0.00000 0.00000 -0.00113 -0.00116 -9.40082 Y28 1.75561 0.00000 0.00000 -0.00045 -0.00039 1.75522 Z28 -2.66709 0.00000 0.00000 0.00114 0.00108 -2.66601 X29 3.31814 0.00000 0.00000 0.00147 0.00144 3.31958 Y29 7.31172 0.00000 0.00000 -0.00053 -0.00048 7.31123 Z29 -3.89199 0.00000 0.00000 -0.00072 -0.00075 -3.89274 X30 3.11720 0.00000 0.00000 0.00066 0.00062 3.11782 Y30 8.84837 0.00000 0.00000 0.00003 0.00008 8.84845 Z30 -0.91555 0.00000 0.00000 -0.00105 -0.00109 -0.91664 X31 0.35464 0.00000 0.00000 0.00096 0.00093 0.35557 Y31 7.62374 0.00000 0.00000 0.00012 0.00017 7.62391 Z31 -2.34502 0.00000 0.00000 -0.00175 -0.00179 -2.34681 X32 6.59920 0.00000 0.00000 0.00026 0.00023 6.59942 Y32 4.10800 0.00000 0.00000 -0.00124 -0.00119 4.10681 Z32 -2.10573 -0.00001 0.00000 0.00047 0.00044 -2.10528 X33 5.82230 0.00000 0.00000 -0.00061 -0.00065 5.82165 Y33 2.50404 -0.00001 0.00000 0.00000 0.00005 2.50409 Z33 0.74089 0.00000 0.00000 0.00097 0.00094 0.74183 X34 6.46590 0.00000 0.00000 0.00007 0.00002 6.46592 Y34 5.80047 0.00000 0.00000 -0.00007 -0.00002 5.80045 Z34 0.78612 0.00000 0.00000 -0.00019 -0.00021 0.78591 X35 -0.45430 0.00000 0.00000 -0.00026 -0.00030 -0.45460 Y35 -1.99152 0.00000 0.00000 0.00042 0.00047 -1.99105 Z35 -2.66145 0.00000 0.00000 -0.00080 -0.00084 -2.66229 X36 1.03282 0.00000 0.00000 -0.00008 -0.00012 1.03270 Y36 -4.58366 -0.00001 0.00000 0.00007 0.00012 -4.58354 Z36 -0.36133 -0.00001 0.00000 -0.00113 -0.00116 -0.36249 X37 3.32882 -0.00001 0.00000 -0.00012 -0.00016 3.32866 Y37 -4.01269 0.00000 0.00000 0.00060 0.00065 -4.01204 Z37 -1.40704 0.00000 0.00000 -0.00071 -0.00075 -1.40778 X38 -2.01952 0.00000 0.00000 -0.00017 -0.00021 -2.01973 Y38 0.06291 0.00000 0.00000 0.00034 0.00040 0.06331 Z38 -1.86728 0.00000 0.00000 -0.00047 -0.00051 -1.86779 X39 -3.01163 0.00000 0.00000 -0.00049 -0.00052 -3.01215 Y39 -0.19567 0.00000 0.00000 0.00049 0.00054 -0.19513 Z39 -4.15423 0.00000 0.00000 -0.00036 -0.00041 -4.15464 X40 0.55645 0.00000 0.00000 -0.00035 -0.00040 0.55605 Y40 -4.07110 0.00000 0.00000 -0.00034 -0.00029 -4.07139 Z40 1.56247 0.00000 0.00000 -0.00107 -0.00111 1.56135 X41 3.63900 0.00000 0.00000 0.00022 0.00018 3.63918 Y41 -4.60286 0.00000 0.00000 0.00106 0.00112 -4.60174 Z41 -3.34737 0.00000 0.00000 -0.00080 -0.00083 -3.34820 X42 5.46675 0.00000 0.00000 -0.00034 -0.00038 5.46637 Y42 -2.80122 0.00000 0.00000 0.00031 0.00036 -2.80086 Z42 -0.18830 0.00000 0.00000 -0.00004 -0.00007 -0.18837 X43 7.52729 0.00000 0.00000 0.00014 0.00010 7.52739 Y43 -2.06650 0.00000 0.00000 0.00025 0.00031 -2.06619 Z43 -1.68271 0.00000 0.00000 0.00058 0.00055 -1.68215 X44 5.63459 0.00000 0.00000 -0.00093 -0.00098 5.63361 Y44 -2.51879 0.00000 0.00000 -0.00009 -0.00004 -2.51883 Z44 2.44409 0.00000 0.00000 0.00005 0.00002 2.44411 X45 9.67946 0.00000 0.00000 0.00000 -0.00004 9.67942 Y45 -1.04912 0.00000 0.00000 -0.00015 -0.00010 -1.04922 Z45 -0.58908 0.00000 0.00000 0.00125 0.00124 -0.58784 X46 7.42511 0.00000 0.00000 0.00066 0.00062 7.42573 Y46 -2.30310 0.00000 0.00000 0.00048 0.00053 -2.30256 Z46 -3.71584 0.00000 0.00000 0.00052 0.00050 -3.71534 X47 7.78510 0.00000 0.00000 -0.00111 -0.00116 7.78394 Y47 -1.49767 0.00000 0.00000 -0.00043 -0.00038 -1.49806 Z47 3.53211 0.00000 0.00000 0.00072 0.00070 3.53281 X48 4.11007 0.00000 0.00000 -0.00127 -0.00133 4.10874 Y48 -3.16031 0.00000 0.00000 -0.00013 -0.00007 -3.16038 Z48 3.65099 0.00000 0.00000 -0.00040 -0.00042 3.65056 X49 9.81060 0.00000 0.00000 -0.00064 -0.00069 9.80991 Y49 -0.76010 0.00000 0.00000 -0.00046 -0.00040 -0.76051 Z49 2.01974 0.00000 0.00000 0.00132 0.00130 2.02104 X50 11.25526 0.00000 0.00000 0.00039 0.00035 11.25561 Y50 -0.48470 0.00000 0.00000 -0.00023 -0.00018 -0.48488 Z50 -1.76767 0.00000 0.00000 0.00172 0.00171 -1.76595 X51 7.89837 0.00000 0.00000 -0.00161 -0.00167 7.89670 Y51 -1.29820 0.00000 0.00000 -0.00071 -0.00065 -1.29886 Z51 5.56642 0.00000 0.00000 0.00077 0.00075 5.56718 X52 11.49434 0.00000 0.00000 -0.00077 -0.00082 11.49352 Y52 0.02606 0.00000 0.00000 -0.00075 -0.00070 0.02536 Z52 2.88041 0.00000 0.00000 0.00184 0.00183 2.88224 X53 -0.15955 0.00001 0.00000 0.00040 0.00035 -0.15919 Y53 -5.98528 0.00001 0.00000 0.00000 0.00006 -5.98522 Z53 -1.24361 0.00001 0.00000 -0.00149 -0.00153 -1.24514 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000691 0.001200 YES Predicted change in Energy=-8.704776D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800275 -1.775214 -0.231101 2 8 0 -4.134363 -1.333689 -0.377706 3 6 0 -1.998743 -0.510257 0.098709 4 8 0 -2.979132 0.494406 0.232471 5 6 0 -0.418167 1.306194 -0.618189 6 8 0 0.935917 1.402601 -0.992803 7 6 0 -0.363769 1.517845 0.898816 8 8 0 0.819569 2.267597 1.099162 9 6 0 -0.226549 0.170275 1.592392 10 8 0 -1.305971 -0.720588 1.301702 11 6 0 -4.585184 -0.394815 1.813923 12 6 0 -5.282419 0.749125 -0.340748 13 6 0 -4.261855 -0.126870 0.348952 14 6 0 1.498986 2.402260 -0.156729 15 6 0 1.251378 3.795977 -0.721288 16 6 0 2.964905 2.100631 0.042386 17 1 0 -2.478097 -2.222433 -1.169293 18 1 0 -2.692261 -2.492686 0.588025 19 1 0 -1.017469 2.087065 -1.098147 20 1 0 -1.229000 2.070259 1.265642 21 1 0 0.717163 -0.272143 1.256200 22 1 0 -0.192414 0.282734 2.675796 23 1 0 -4.623943 0.546954 2.364747 24 1 0 -3.819376 -1.027417 2.265760 25 1 0 -5.553740 -0.892321 1.894542 26 1 0 -5.359849 1.710875 0.169075 27 1 0 -6.260154 0.264386 -0.324076 28 1 0 -4.976024 0.910687 -1.374934 29 1 0 1.756314 3.903528 -1.683492 30 1 0 1.642855 4.546406 -0.032067 31 1 0 0.184496 3.981663 -0.858839 32 1 0 3.489040 2.117719 -0.914698 33 1 0 3.071908 1.115445 0.492455 34 1 0 3.411836 2.847654 0.700922 35 8 0 -0.240899 -1.060440 -1.562982 36 6 0 0.542012 -2.552910 -0.494249 37 6 0 1.759014 -2.193732 -1.007545 38 6 0 -1.071369 -0.023789 -1.033610 39 8 0 -1.591642 -0.032256 -2.253529 40 1 0 0.285590 -2.390758 0.545686 41 1 0 1.927583 -2.395779 -2.060877 42 6 0 2.887333 -1.624291 -0.293752 43 6 0 3.980909 -1.154244 -1.034452 44 6 0 2.970204 -1.622737 1.107610 45 6 0 5.117118 -0.680023 -0.397296 46 1 0 3.931461 -1.165201 -2.117769 47 6 0 4.105526 -1.146202 1.742023 48 1 0 2.160925 -2.027727 1.703446 49 6 0 5.180599 -0.673635 0.991946 50 1 0 5.953520 -0.317240 -0.982414 51 1 0 4.160860 -1.154869 2.823911 52 1 0 6.069488 -0.308047 1.492547 53 1 0 -0.086461 -3.241333 -1.039449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676118 0.1374232 0.1214572 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0539551923 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0020518610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000001 0.000014 Ang= -0.01 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= 33007467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 4.99D-15 for 3315 289. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.65D-15 for 3294 1964. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018742 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001753 -0.000004326 -0.000000286 2 8 0.000002101 -0.000002237 0.000005582 3 6 0.000000545 -0.000001499 0.000000687 4 8 -0.000001261 -0.000002776 0.000002486 5 6 -0.000000836 -0.000000587 -0.000000744 6 8 -0.000002447 0.000001127 -0.000000822 7 6 -0.000000331 0.000000263 0.000000021 8 8 -0.000000200 -0.000000078 -0.000001979 9 6 0.000000682 0.000000240 0.000000269 10 8 0.000001364 -0.000000327 0.000000599 11 6 -0.000002433 -0.000001179 0.000008350 12 6 0.000002509 -0.000004261 0.000000454 13 6 0.000001368 -0.000002652 0.000001527 14 6 -0.000001443 0.000000527 -0.000001993 15 6 -0.000003504 -0.000000512 -0.000002367 16 6 0.000000033 -0.000000120 -0.000002804 17 1 -0.000001393 0.000002562 0.000004708 18 1 -0.000000618 0.000000321 -0.000001107 19 1 -0.000000340 -0.000000591 0.000000053 20 1 -0.000000452 -0.000000271 -0.000000097 21 1 -0.000000154 0.000000632 -0.000000245 22 1 0.000000538 0.000000410 -0.000000185 23 1 0.000001191 -0.000010783 -0.000003344 24 1 -0.000005333 0.000002864 -0.000001085 25 1 0.000009786 0.000004047 0.000000311 26 1 -0.000001019 0.000003429 0.000002748 27 1 -0.000004242 -0.000003475 0.000001123 28 1 0.000000017 -0.000001559 0.000000180 29 1 -0.000001575 0.000000228 -0.000000407 30 1 -0.000000917 0.000000503 -0.000000816 31 1 0.000000504 -0.000000752 -0.000000280 32 1 -0.000003046 0.000001272 0.000002206 33 1 -0.000000158 0.000003718 -0.000001885 34 1 -0.000000247 -0.000000208 -0.000001016 35 8 -0.000004294 -0.000000696 0.000000121 36 6 -0.000011130 0.000004613 0.000015877 37 6 0.000025447 0.000004038 -0.000007461 38 6 -0.000000479 -0.000001419 0.000000567 39 8 0.000003034 -0.000004303 0.000003886 40 1 -0.000000894 -0.000000628 -0.000001243 41 1 0.000001124 0.000000180 -0.000000584 42 6 0.000005219 0.000001796 -0.000002555 43 6 -0.000000896 0.000002048 0.000000205 44 6 0.000002557 0.000001523 -0.000001448 45 6 -0.000000168 0.000002553 -0.000002975 46 1 -0.000000607 0.000001011 -0.000000305 47 6 0.000002267 0.000002943 -0.000002874 48 1 0.000001831 0.000001311 -0.000000734 49 6 -0.000000288 0.000002749 -0.000001493 50 1 -0.000001595 0.000000969 -0.000000377 51 1 0.000001010 0.000001131 -0.000001191 52 1 -0.000000302 0.000001138 -0.000001433 53 1 -0.000012278 -0.000004911 -0.000005823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025447 RMS 0.000003688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 --- -0.14843 0.00014 0.00023 0.00059 0.00067 Eigenvalues --- 0.00094 0.00109 0.00138 0.00149 0.00162 Eigenvalues --- 0.00193 0.00217 0.00260 0.00292 0.00313 Eigenvalues --- 0.00405 0.00440 0.00624 0.00669 0.00722 Eigenvalues --- 0.00922 0.00966 0.01115 0.01383 0.01503 Eigenvalues --- 0.01582 0.01717 0.02067 0.02187 0.02427 Eigenvalues --- 0.02571 0.02582 0.02939 0.03040 0.03226 Eigenvalues --- 0.03284 0.03627 0.03698 0.04076 0.04445 Eigenvalues --- 0.04707 0.04772 0.05027 0.05310 0.05397 Eigenvalues --- 0.05480 0.05627 0.05800 0.05847 0.05938 Eigenvalues --- 0.06167 0.06453 0.06575 0.06773 0.07025 Eigenvalues --- 0.07299 0.07376 0.07827 0.08240 0.08447 Eigenvalues --- 0.08757 0.09242 0.09738 0.09932 0.10109 Eigenvalues --- 0.10290 0.10528 0.10559 0.10714 0.11284 Eigenvalues --- 0.11557 0.11680 0.12218 0.12457 0.12656 Eigenvalues --- 0.13189 0.13552 0.13681 0.14945 0.15636 Eigenvalues --- 0.16427 0.16895 0.17114 0.17903 0.18355 Eigenvalues --- 0.18454 0.19401 0.20596 0.20694 0.20895 Eigenvalues --- 0.21834 0.22069 0.22467 0.23287 0.24650 Eigenvalues --- 0.25253 0.26427 0.28032 0.30492 0.30877 Eigenvalues --- 0.32845 0.36605 0.37162 0.38474 0.41722 Eigenvalues --- 0.43048 0.45444 0.45570 0.45957 0.49858 Eigenvalues --- 0.51687 0.54341 0.55144 0.56209 0.58613 Eigenvalues --- 0.60891 0.61682 0.63104 0.64484 0.66946 Eigenvalues --- 0.68375 0.70799 0.71028 0.74384 0.74544 Eigenvalues --- 0.76273 0.78433 0.78849 0.79674 0.80196 Eigenvalues --- 0.80688 0.83124 0.83926 0.84156 0.84957 Eigenvalues --- 0.85685 0.86109 0.86291 0.88168 0.89256 Eigenvalues --- 0.89926 0.90157 0.91298 0.93939 0.94249 Eigenvalues --- 1.00650 1.02700 1.03424 1.10685 1.14115 Eigenvalues --- 1.26437 1.30312 1.31321 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48305 0.48168 -0.42657 0.27451 -0.27235 Y39 X39 Z38 Z36 Y37 1 0.22255 -0.19914 -0.18396 -0.15439 0.14418 RFO step: Lambda0=8.331252355D-13 Lambda=-1.08075531D-08. Linear search not attempted -- option 19 set. TrRot= 0.000015 -0.000017 0.000018 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28111 0.00000 0.00000 -0.00012 -0.00011 -5.28122 Y1 -3.06637 0.00000 0.00000 0.00001 -0.00001 -3.06638 Z1 0.00221 0.00000 0.00000 0.00010 0.00013 0.00233 X2 -7.80318 0.00000 0.00000 -0.00006 -0.00004 -7.80322 Y2 -2.26455 0.00000 0.00000 0.00010 0.00008 -2.26447 Z2 -0.35122 0.00001 0.00000 -0.00014 -0.00011 -0.35133 X3 -3.76371 0.00000 0.00000 -0.00005 -0.00004 -3.76375 Y3 -0.62436 0.00000 0.00000 -0.00004 -0.00006 -0.62442 Z3 0.36393 0.00000 0.00000 0.00015 0.00017 0.36410 X4 -5.61516 0.00000 0.00000 0.00001 0.00002 -5.61514 Y4 1.29122 0.00000 0.00000 0.00002 0.00000 1.29121 Z4 0.42251 0.00000 0.00000 0.00008 0.00011 0.42263 X5 -0.78197 0.00000 0.00000 -0.00004 -0.00003 -0.78200 Y5 2.64472 0.00000 0.00000 -0.00007 -0.00009 2.64463 Z5 -1.35702 0.00000 0.00000 0.00018 0.00020 -1.35683 X6 1.77403 0.00000 0.00000 -0.00008 -0.00007 1.77396 Y6 2.74992 0.00000 0.00000 0.00003 0.00001 2.74993 Z6 -2.09038 0.00000 0.00000 0.00006 0.00007 -2.09031 X7 -0.66763 0.00000 0.00000 0.00004 0.00006 -0.66757 Y7 3.34463 0.00000 0.00000 -0.00012 -0.00014 3.34449 Z7 1.45113 0.00000 0.00000 0.00020 0.00021 1.45134 X8 1.57020 0.00000 0.00000 0.00011 0.00013 1.57033 Y8 4.79231 0.00000 0.00000 -0.00023 -0.00024 4.79206 Z8 1.66934 0.00000 0.00000 0.00019 0.00021 1.66955 X9 -0.40332 0.00000 0.00000 -0.00003 -0.00001 -0.40333 Y9 0.95033 0.00000 0.00000 -0.00015 -0.00017 0.95016 Z9 3.02192 0.00000 0.00000 0.00016 0.00018 3.02210 X10 -2.44549 0.00000 0.00000 -0.00012 -0.00010 -2.44559 Y10 -0.78063 0.00000 0.00000 -0.00005 -0.00007 -0.78070 Z10 2.66127 0.00000 0.00000 0.00018 0.00020 2.66147 X11 -8.63831 0.00000 0.00000 -0.00041 -0.00039 -8.63870 Y11 -0.06315 0.00000 0.00000 0.00017 0.00015 -0.06300 Z11 3.58358 0.00001 0.00000 -0.00027 -0.00024 3.58334 X12 -9.97200 0.00000 0.00000 0.00016 0.00017 -9.97183 Y12 1.65795 0.00000 0.00000 0.00018 0.00016 1.65812 Z12 -0.68809 0.00000 0.00000 -0.00046 -0.00043 -0.68852 X13 -8.03837 0.00000 0.00000 -0.00008 -0.00006 -8.03843 Y13 0.14819 0.00000 0.00000 0.00012 0.00010 0.14829 Z13 0.77482 0.00000 0.00000 -0.00020 -0.00017 0.77466 X14 2.84460 0.00000 0.00000 -0.00006 -0.00005 2.84455 Y14 4.79449 0.00000 0.00000 -0.00002 -0.00004 4.79445 Z14 -0.72264 0.00000 0.00000 0.00010 0.00012 -0.72253 X15 2.37267 0.00000 0.00000 -0.00024 -0.00024 2.37244 Y15 7.30132 0.00000 0.00000 0.00004 0.00002 7.30134 Z15 -2.05936 0.00000 0.00000 0.00028 0.00029 -2.05907 X16 5.61622 0.00000 0.00000 -0.00001 0.00000 5.61621 Y16 4.26589 0.00000 0.00000 0.00005 0.00003 4.26592 Z16 -0.29940 0.00000 0.00000 -0.00012 -0.00011 -0.29951 X17 -4.67949 0.00000 0.00000 -0.00003 -0.00002 -4.67951 Y17 -4.09402 0.00000 0.00000 -0.00004 -0.00006 -4.09408 Z17 -1.67415 0.00000 0.00000 0.00019 0.00021 -1.67394 X18 -5.07092 0.00000 0.00000 -0.00033 -0.00031 -5.07123 Y18 -4.25156 0.00000 0.00000 0.00005 0.00003 -4.25153 Z18 1.68362 0.00000 0.00000 0.00014 0.00017 1.68379 X19 -1.91797 0.00000 0.00000 -0.00013 -0.00012 -1.91809 Y19 4.01710 0.00000 0.00000 -0.00009 -0.00011 4.01699 Z19 -2.41001 0.00000 0.00000 0.00025 0.00027 -2.40974 X20 -2.29978 0.00000 0.00000 0.00009 0.00010 -2.29968 Y20 4.45666 0.00000 0.00000 -0.00007 -0.00009 4.45657 Z20 2.03691 0.00000 0.00000 0.00023 0.00025 2.03716 X21 1.37739 0.00000 0.00000 -0.00007 -0.00005 1.37734 Y21 0.05103 0.00000 0.00000 -0.00021 -0.00022 0.05080 Z21 2.47120 0.00000 0.00000 0.00012 0.00014 2.47134 X22 -0.33058 0.00000 0.00000 0.00003 0.00005 -0.33053 Y22 1.37747 0.00000 0.00000 -0.00018 -0.00020 1.37727 Z22 5.03517 0.00000 0.00000 0.00017 0.00019 5.03536 X23 -8.70720 0.00000 0.00000 -0.00014 -0.00012 -8.70731 Y23 1.81639 -0.00001 0.00000 0.00012 0.00010 1.81650 Z23 4.43134 0.00000 0.00000 -0.00026 -0.00022 4.43112 X24 -7.18784 -0.00001 0.00000 -0.00075 -0.00072 -7.18857 Y24 -1.16267 0.00000 0.00000 -0.00010 -0.00012 -1.16279 Z24 4.55294 0.00000 0.00000 -0.00014 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0.35557 0.00000 0.00000 -0.00028 -0.00027 0.35530 Y31 7.62391 0.00000 0.00000 -0.00001 -0.00003 7.62388 Z31 -2.34681 0.00000 0.00000 0.00046 0.00048 -2.34634 X32 6.59942 0.00000 0.00000 -0.00014 -0.00013 6.59930 Y32 4.10681 0.00000 0.00000 0.00024 0.00022 4.10703 Z32 -2.10528 0.00000 0.00000 -0.00019 -0.00018 -2.10547 X33 5.82165 0.00000 0.00000 0.00012 0.00013 5.82178 Y33 2.50409 0.00000 0.00000 -0.00003 -0.00004 2.50405 Z33 0.74183 0.00000 0.00000 -0.00028 -0.00027 0.74156 X34 6.46592 0.00000 0.00000 0.00001 0.00002 6.46594 Y34 5.80045 0.00000 0.00000 -0.00002 -0.00003 5.80041 Z34 0.78591 0.00000 0.00000 -0.00004 -0.00004 0.78588 X35 -0.45460 0.00000 0.00000 0.00005 0.00007 -0.45453 Y35 -1.99105 0.00000 0.00000 -0.00010 -0.00012 -1.99116 Z35 -2.66229 0.00000 0.00000 0.00026 0.00028 -2.66201 X36 1.03270 -0.00001 0.00000 -0.00001 0.00001 1.03271 Y36 -4.58354 0.00000 0.00000 0.00008 0.00006 -4.58348 Z36 -0.36249 0.00002 0.00000 0.00028 0.00029 -0.36220 X37 3.32866 0.00003 0.00000 0.00015 0.00016 3.32882 Y37 -4.01204 0.00000 0.00000 -0.00029 -0.00030 -4.01234 Z37 -1.40778 -0.00001 0.00000 0.00021 0.00022 -1.40756 X38 -2.01973 0.00000 0.00000 0.00002 0.00003 -2.01970 Y38 0.06331 0.00000 0.00000 -0.00010 -0.00011 0.06319 Z38 -1.86779 0.00000 0.00000 0.00019 0.00021 -1.86758 X39 -3.01215 0.00000 0.00000 0.00011 0.00012 -3.01204 Y39 -0.19513 0.00000 0.00000 -0.00016 -0.00018 -0.19531 Z39 -4.15464 0.00000 0.00000 0.00016 0.00018 -4.15445 X40 0.55605 0.00000 0.00000 0.00006 0.00007 0.55613 Y40 -4.07139 0.00000 0.00000 0.00023 0.00021 -4.07118 Z40 1.56135 0.00000 0.00000 0.00024 0.00026 1.56161 X41 3.63918 0.00000 0.00000 0.00006 0.00007 3.63924 Y41 -4.60174 0.00000 0.00000 -0.00046 -0.00047 -4.60222 Z41 -3.34820 0.00000 0.00000 0.00024 0.00026 -3.34794 X42 5.46637 0.00001 0.00000 0.00021 0.00023 5.46660 Y42 -2.80086 0.00000 0.00000 -0.00021 -0.00022 -2.80108 Z42 -0.18837 0.00000 0.00000 0.00001 0.00002 -0.18835 X43 7.52739 0.00000 0.00000 0.00003 0.00004 7.52743 Y43 -2.06619 0.00000 0.00000 -0.00010 -0.00011 -2.06631 Z43 -1.68215 0.00000 0.00000 -0.00017 -0.00016 -1.68231 X44 5.63361 0.00000 0.00000 0.00037 0.00039 5.63400 Y44 -2.51883 0.00000 0.00000 -0.00009 -0.00010 -2.51893 Z44 2.44411 0.00000 0.00000 -0.00001 -0.00001 2.44410 X45 9.67942 0.00000 0.00000 0.00002 0.00004 9.67946 Y45 -1.04922 0.00000 0.00000 0.00012 0.00010 -1.04912 Z45 -0.58784 0.00000 0.00000 -0.00037 -0.00036 -0.58821 X46 7.42573 0.00000 0.00000 -0.00012 -0.00011 7.42562 Y46 -2.30256 0.00000 0.00000 -0.00014 -0.00016 -2.30272 Z46 -3.71534 0.00000 0.00000 -0.00016 -0.00015 -3.71549 X47 7.78394 0.00000 0.00000 0.00038 0.00040 7.78434 Y47 -1.49806 0.00000 0.00000 0.00010 0.00008 -1.49797 Z47 3.53281 0.00000 0.00000 -0.00021 -0.00020 3.53260 X48 4.10874 0.00000 0.00000 0.00049 0.00051 4.10925 Y48 -3.16038 0.00000 0.00000 -0.00012 -0.00014 -3.16052 Z48 3.65056 0.00000 0.00000 0.00011 0.00012 3.65068 X49 9.80991 0.00000 0.00000 0.00020 0.00022 9.81014 Y49 -0.76051 0.00000 0.00000 0.00020 0.00018 -0.76032 Z49 2.02104 0.00000 0.00000 -0.00038 -0.00038 2.02066 X50 11.25561 0.00000 0.00000 -0.00013 -0.00011 11.25549 Y50 -0.48488 0.00000 0.00000 0.00023 0.00022 -0.48466 Z50 -1.76595 0.00000 0.00000 -0.00050 -0.00050 -1.76646 X51 7.89670 0.00000 0.00000 0.00052 0.00054 7.89725 Y51 -1.29886 0.00000 0.00000 0.00018 0.00017 -1.29869 Z51 5.56718 0.00000 0.00000 -0.00022 -0.00022 5.56696 X52 11.49352 0.00000 0.00000 0.00021 0.00023 11.49375 Y52 0.02536 0.00000 0.00000 0.00036 0.00034 0.02570 Z52 2.88224 0.00000 0.00000 -0.00054 -0.00054 2.88170 X53 -0.15919 -0.00001 0.00000 -0.00029 -0.00027 -0.15947 Y53 -5.98522 0.00000 0.00000 0.00019 0.00017 -5.98505 Z53 -1.24514 -0.00001 0.00000 0.00035 0.00037 -1.24477 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000800 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-6.228381D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800275 -1.775214 -0.231101 2 8 0 -4.134363 -1.333689 -0.377706 3 6 0 -1.998743 -0.510257 0.098709 4 8 0 -2.979132 0.494406 0.232471 5 6 0 -0.418167 1.306194 -0.618189 6 8 0 0.935917 1.402601 -0.992803 7 6 0 -0.363769 1.517845 0.898816 8 8 0 0.819569 2.267597 1.099162 9 6 0 -0.226549 0.170275 1.592392 10 8 0 -1.305971 -0.720588 1.301702 11 6 0 -4.585184 -0.394815 1.813923 12 6 0 -5.282419 0.749125 -0.340748 13 6 0 -4.261855 -0.126870 0.348952 14 6 0 1.498986 2.402260 -0.156729 15 6 0 1.251378 3.795977 -0.721288 16 6 0 2.964905 2.100631 0.042386 17 1 0 -2.478097 -2.222433 -1.169293 18 1 0 -2.692261 -2.492686 0.588025 19 1 0 -1.017469 2.087065 -1.098147 20 1 0 -1.229000 2.070259 1.265642 21 1 0 0.717163 -0.272143 1.256200 22 1 0 -0.192414 0.282734 2.675796 23 1 0 -4.623943 0.546954 2.364747 24 1 0 -3.819376 -1.027417 2.265760 25 1 0 -5.553740 -0.892321 1.894542 26 1 0 -5.359849 1.710875 0.169075 27 1 0 -6.260154 0.264386 -0.324076 28 1 0 -4.976024 0.910687 -1.374934 29 1 0 1.756314 3.903528 -1.683492 30 1 0 1.642855 4.546406 -0.032067 31 1 0 0.184496 3.981663 -0.858839 32 1 0 3.489040 2.117719 -0.914698 33 1 0 3.071908 1.115445 0.492455 34 1 0 3.411836 2.847654 0.700922 35 8 0 -0.240899 -1.060440 -1.562982 36 6 0 0.542012 -2.552910 -0.494249 37 6 0 1.759014 -2.193732 -1.007545 38 6 0 -1.071369 -0.023789 -1.033610 39 8 0 -1.591642 -0.032256 -2.253529 40 1 0 0.285590 -2.390758 0.545686 41 1 0 1.927583 -2.395779 -2.060877 42 6 0 2.887333 -1.624291 -0.293752 43 6 0 3.980909 -1.154244 -1.034452 44 6 0 2.970204 -1.622737 1.107610 45 6 0 5.117118 -0.680023 -0.397296 46 1 0 3.931461 -1.165201 -2.117769 47 6 0 4.105526 -1.146202 1.742023 48 1 0 2.160925 -2.027727 1.703446 49 6 0 5.180599 -0.673635 0.991946 50 1 0 5.953520 -0.317240 -0.982414 51 1 0 4.160860 -1.154869 2.823911 52 1 0 6.069488 -0.308047 1.492547 53 1 0 -0.086461 -3.241333 -1.039449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676118 0.1374232 0.1214572 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31733 -19.27080 -19.26505 -19.26460 -19.25872 Alpha occ. eigenvalues -- -19.25823 -19.25198 -10.39991 -10.39914 -10.39608 Alpha occ. eigenvalues -- -10.39458 -10.34517 -10.34359 -10.33905 -10.33708 Alpha occ. eigenvalues -- -10.33555 -10.32422 -10.31812 -10.30858 -10.30694 Alpha occ. eigenvalues -- -10.30553 -10.30223 -10.30095 -10.27456 -10.27308 Alpha occ. eigenvalues -- -10.27235 -10.27060 -1.22710 -1.21078 -1.19521 Alpha occ. eigenvalues -- -1.16123 -1.11051 -1.10650 -1.02695 -0.98611 Alpha occ. eigenvalues -- -0.92385 -0.91885 -0.91279 -0.86700 -0.85018 Alpha occ. eigenvalues -- -0.84973 -0.83990 -0.80435 -0.80157 -0.79152 Alpha occ. eigenvalues -- -0.74614 -0.74385 -0.73491 -0.71815 -0.69375 Alpha occ. eigenvalues -- -0.68181 -0.67531 -0.65587 -0.63363 -0.62771 Alpha occ. eigenvalues -- -0.62231 -0.60188 -0.59270 -0.58410 -0.58198 Alpha occ. eigenvalues -- -0.57628 -0.56541 -0.56177 -0.55334 -0.54707 Alpha occ. eigenvalues -- -0.54259 -0.52960 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0.27211 0.27587 0.29246 Alpha virt. eigenvalues -- 0.30313 0.30548 0.30780 0.30947 0.31302 Alpha virt. eigenvalues -- 0.31816 0.32446 0.33377 0.33794 0.34269 Alpha virt. eigenvalues -- 0.34687 0.34989 0.35694 0.35989 0.36619 Alpha virt. eigenvalues -- 0.37027 0.37963 0.38772 0.39283 0.39803 Alpha virt. eigenvalues -- 0.40511 0.40834 0.41408 0.42605 0.43491 Alpha virt. eigenvalues -- 0.44899 0.45545 0.46269 0.46706 0.47824 Alpha virt. eigenvalues -- 0.47836 0.48293 0.48593 0.48802 0.49547 Alpha virt. eigenvalues -- 0.50172 0.50791 0.51314 0.51452 0.52464 Alpha virt. eigenvalues -- 0.52642 0.53564 0.54021 0.54562 0.54698 Alpha virt. eigenvalues -- 0.55321 0.55895 0.57157 0.58144 0.58442 Alpha virt. eigenvalues -- 0.58884 0.59050 0.59394 0.59802 0.60363 Alpha virt. eigenvalues -- 0.60777 0.60915 0.61938 0.62697 0.63178 Alpha virt. eigenvalues -- 0.63539 0.64127 0.64570 0.64870 0.64943 Alpha virt. eigenvalues -- 0.65562 0.66311 0.66479 0.67018 0.67160 Alpha virt. eigenvalues -- 0.67721 0.67891 0.68234 0.68381 0.68570 Alpha virt. eigenvalues -- 0.68768 0.69258 0.69427 0.69870 0.70229 Alpha virt. eigenvalues -- 0.70730 0.71042 0.71735 0.72175 0.72590 Alpha virt. eigenvalues -- 0.73947 0.74443 0.74708 0.75100 0.75463 Alpha virt. eigenvalues -- 0.77137 0.77238 0.77597 0.78204 0.78839 Alpha virt. eigenvalues -- 0.79169 0.79542 0.80736 0.81276 0.81766 Alpha virt. eigenvalues -- 0.82771 0.84353 0.85911 0.85988 0.86602 Alpha virt. eigenvalues -- 0.88597 0.89680 0.90438 0.90968 0.92436 Alpha virt. eigenvalues -- 0.93299 0.93678 0.94766 0.95295 0.95738 Alpha virt. eigenvalues -- 0.96301 0.97523 0.98339 0.98975 0.99689 Alpha virt. eigenvalues -- 1.00922 1.01290 1.01525 1.02654 1.03138 Alpha virt. eigenvalues -- 1.05083 1.05323 1.06272 1.07117 1.08924 Alpha virt. eigenvalues -- 1.10484 1.11667 1.12416 1.13190 1.13829 Alpha virt. eigenvalues -- 1.14827 1.15887 1.16681 1.17524 1.17961 Alpha virt. eigenvalues -- 1.18782 1.19177 1.19804 1.21103 1.22106 Alpha virt. eigenvalues -- 1.22791 1.24712 1.24815 1.25593 1.26950 Alpha virt. eigenvalues -- 1.29018 1.30188 1.31455 1.32253 1.32722 Alpha virt. eigenvalues -- 1.33506 1.34912 1.35088 1.37052 1.37360 Alpha virt. eigenvalues -- 1.38658 1.40727 1.41752 1.42820 1.43990 Alpha virt. eigenvalues -- 1.44769 1.45427 1.46688 1.47082 1.48001 Alpha virt. eigenvalues -- 1.49492 1.49919 1.50853 1.51068 1.51673 Alpha virt. eigenvalues -- 1.52369 1.52642 1.53436 1.53802 1.54354 Alpha virt. eigenvalues -- 1.54633 1.55332 1.55898 1.56607 1.57215 Alpha virt. eigenvalues -- 1.57677 1.58448 1.58865 1.59040 1.59865 Alpha virt. eigenvalues -- 1.60120 1.60706 1.62117 1.62599 1.62799 Alpha virt. eigenvalues -- 1.63017 1.63969 1.64935 1.65362 1.65921 Alpha virt. eigenvalues -- 1.66227 1.66774 1.67244 1.67963 1.68482 Alpha virt. eigenvalues -- 1.68652 1.69057 1.69873 1.70623 1.71454 Alpha virt. eigenvalues -- 1.71694 1.72571 1.72892 1.74223 1.74495 Alpha virt. eigenvalues -- 1.74941 1.75774 1.75914 1.76446 1.77009 Alpha virt. eigenvalues -- 1.78040 1.78840 1.79619 1.80833 1.81330 Alpha virt. eigenvalues -- 1.81971 1.82460 1.83637 1.84195 1.84499 Alpha virt. eigenvalues -- 1.85142 1.86206 1.86317 1.87236 1.87572 Alpha virt. eigenvalues -- 1.88627 1.88888 1.90531 1.91821 1.92474 Alpha virt. eigenvalues -- 1.92614 1.93757 1.94347 1.95141 1.95263 Alpha virt. eigenvalues -- 1.95699 1.96878 1.97155 1.97618 1.98720 Alpha virt. eigenvalues -- 1.99050 1.99335 1.99646 1.99930 2.00423 Alpha virt. eigenvalues -- 2.01133 2.01565 2.01892 2.02353 2.04052 Alpha virt. eigenvalues -- 2.04759 2.05153 2.05442 2.07210 2.08180 Alpha virt. eigenvalues -- 2.08302 2.09955 2.11916 2.14112 2.15346 Alpha virt. eigenvalues -- 2.15937 2.17432 2.18058 2.18935 2.19725 Alpha virt. eigenvalues -- 2.21572 2.23012 2.23553 2.24791 2.26096 Alpha virt. eigenvalues -- 2.26376 2.26848 2.27264 2.29391 2.31193 Alpha virt. eigenvalues -- 2.32788 2.33118 2.34427 2.35134 2.35840 Alpha virt. eigenvalues -- 2.36437 2.38798 2.39412 2.39603 2.40077 Alpha virt. eigenvalues -- 2.41346 2.41928 2.42285 2.42514 2.43512 Alpha virt. eigenvalues -- 2.44716 2.45023 2.46412 2.48017 2.48830 Alpha virt. eigenvalues -- 2.50681 2.51451 2.51972 2.52670 2.53593 Alpha virt. eigenvalues -- 2.55327 2.56246 2.57007 2.58319 2.59730 Alpha virt. eigenvalues -- 2.60955 2.61338 2.61448 2.61687 2.62047 Alpha virt. eigenvalues -- 2.62939 2.64183 2.64794 2.65039 2.65336 Alpha virt. eigenvalues -- 2.66258 2.67877 2.68794 2.69034 2.70265 Alpha virt. eigenvalues -- 2.70579 2.71164 2.71703 2.72749 2.73267 Alpha virt. eigenvalues -- 2.74010 2.74576 2.76107 2.76371 2.77163 Alpha virt. eigenvalues -- 2.77301 2.78843 2.79558 2.80809 2.81947 Alpha virt. eigenvalues -- 2.83409 2.83826 2.84514 2.86231 2.86673 Alpha virt. eigenvalues -- 2.87527 2.88714 2.89836 2.90028 2.90791 Alpha virt. eigenvalues -- 2.92110 2.92797 2.93891 2.94499 2.96160 Alpha virt. eigenvalues -- 2.96976 2.97544 2.98135 2.98256 2.99719 Alpha virt. eigenvalues -- 3.00719 3.01668 3.02464 3.03018 3.04081 Alpha virt. eigenvalues -- 3.05225 3.06865 3.07715 3.08361 3.08772 Alpha virt. eigenvalues -- 3.09835 3.11215 3.12505 3.15145 3.16306 Alpha virt. eigenvalues -- 3.17022 3.17180 3.19819 3.20482 3.21373 Alpha virt. eigenvalues -- 3.21878 3.23698 3.24176 3.24454 3.26593 Alpha virt. eigenvalues -- 3.27566 3.28332 3.29005 3.30048 3.30921 Alpha virt. eigenvalues -- 3.31816 3.33813 3.37839 3.38304 3.39239 Alpha virt. eigenvalues -- 3.40455 3.40952 3.42356 3.44226 3.44732 Alpha virt. eigenvalues -- 3.46858 3.47880 3.49193 3.54032 3.54278 Alpha virt. eigenvalues -- 3.56100 3.60319 3.61011 3.62074 3.64268 Alpha virt. eigenvalues -- 3.69793 3.74734 3.76239 3.83865 3.87417 Alpha virt. eigenvalues -- 3.88023 3.88044 3.89669 3.90016 3.92434 Alpha virt. eigenvalues -- 3.92658 3.93396 3.94864 3.95688 3.96636 Alpha virt. eigenvalues -- 4.00823 4.04510 4.05171 4.07980 4.09072 Alpha virt. eigenvalues -- 4.12067 4.12929 4.14138 4.17680 4.20395 Alpha virt. eigenvalues -- 4.21641 4.23718 4.24223 4.25913 4.28329 Alpha virt. eigenvalues -- 4.30688 4.34304 4.38095 4.39659 4.42041 Alpha virt. eigenvalues -- 4.48110 4.53973 4.92373 5.03909 5.06437 Alpha virt. eigenvalues -- 5.13539 5.13836 5.16467 5.18450 5.20747 Alpha virt. eigenvalues -- 5.22906 5.24572 5.31740 5.40247 5.41748 Alpha virt. eigenvalues -- 5.44695 5.49757 5.52289 5.65275 5.66856 Alpha virt. eigenvalues -- 5.78546 5.88125 5.92252 5.98736 23.66028 Alpha virt. eigenvalues -- 23.76477 23.80421 23.82890 23.85139 23.92440 Alpha virt. eigenvalues -- 23.93898 23.98893 23.99874 24.01084 24.04419 Alpha virt. eigenvalues -- 24.04957 24.06151 24.06675 24.08275 24.10131 Alpha virt. eigenvalues -- 24.18266 24.23312 24.24145 24.31859 49.98936 Alpha virt. eigenvalues -- 50.07025 50.07792 50.09520 50.10422 50.12093 Alpha virt. eigenvalues -- 50.17090 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.034641 2 O -0.376710 3 C 0.111666 4 O -0.372880 5 C 0.037094 6 O -0.366587 7 C -0.005567 8 O -0.395143 9 C 0.043995 10 O -0.390405 11 C -0.238233 12 C -0.268966 13 C 0.127045 14 C 0.123568 15 C -0.239856 16 C -0.249096 17 H 0.144915 18 H 0.142422 19 H 0.156018 20 H 0.156715 21 H 0.110014 22 H 0.145699 23 H 0.130122 24 H 0.122842 25 H 0.128734 26 H 0.133270 27 H 0.133394 28 H 0.123827 29 H 0.129234 30 H 0.130542 31 H 0.122452 32 H 0.130872 33 H 0.126801 34 H 0.129060 35 O -0.306238 36 C -0.207470 37 C -0.008113 38 C 0.338599 39 O -0.393223 40 H 0.172569 41 H 0.160430 42 C -0.060407 43 C -0.088717 44 C -0.134944 45 C -0.113405 46 H 0.135751 47 C -0.117261 48 H 0.152010 49 C -0.103780 50 H 0.138140 51 H 0.138542 52 H 0.140320 53 H 0.185700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321978 2 O -0.376710 3 C 0.111666 4 O -0.372880 5 C 0.193112 6 O -0.366587 7 C 0.151148 8 O -0.395143 9 C 0.299708 10 O -0.390405 11 C 0.143465 12 C 0.121525 13 C 0.127045 14 C 0.123568 15 C 0.142373 16 C 0.137637 35 O -0.306238 36 C 0.150799 37 C 0.152316 38 C 0.338599 39 O -0.393223 42 C -0.060407 43 C 0.047034 44 C 0.017066 45 C 0.024735 47 C 0.021281 49 C 0.036540 Electronic spatial extent (au): = 9459.9683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1841 Y= -1.3295 Z= 4.2664 Tot= 7.6297 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.7827 YY= -149.2228 ZZ= -163.0693 XY= -4.8530 XZ= -9.9786 YZ= -1.6157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9089 YY= 0.4688 ZZ= -13.3777 XY= -4.8530 XZ= -9.9786 YZ= -1.6157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.2111 YYY= 8.7006 ZZZ= 26.4528 XYY= -14.3426 XXY= 42.2199 XXZ= 31.8400 XZZ= 29.5156 YZZ= -11.5047 YYZ= -20.6160 XYZ= 2.3031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7751.4187 YYYY= -2550.9223 ZZZZ= -1297.7134 XXXY= 3.0891 XXXZ= -94.2287 YYYX= 109.6022 YYYZ= 15.2589 ZZZX= -20.5596 ZZZY= 9.4451 XXYY= -1955.9950 XXZZ= -1561.6777 YYZZ= -641.0559 XXYZ= -12.1230 YYXZ= -25.5944 ZZXY= -32.0798 N-N= 2.847002051861D+03 E-N=-8.744714738791D+03 KE= 1.299476028164D+03 1\1\GINC-CX1-1-10-1\FTS\RwB97XD\6-311G(d,p)\C20H26O7\RZEPA\15-Oct-2013 \0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) sc rf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Title Card Required\\0,1\C,-2.7946444569,-1.6226556286,0.001167908\O,-4.12926581 78,-1.198349775,-0.1858578434\C,-1.9916691884,-0.3303956659,0.19258548 98\O,-2.9714136024,0.6832817162,0.2235847072\C,-0.4138010219,1.3995265 899,-0.7181060413\O,0.9387778649,1.4551944911,-1.1061824091\C,-0.35329 5579,1.7699019848,0.7679028414\O,0.8309117264,2.5359786539,0.883376424 \C,-0.2134277976,0.5028910692,1.599132285\O,-1.2940960109,-0.413090164 5,1.4082828952\C,-4.5711947392,-0.0334177007,1.8963505235\C,-5.2769567 772,0.8773518726,-0.3641227704\C,-4.2537204047,0.0784185156,0.41001962 01\C,1.5052972319,2.5371328432,-0.382407212\C,1.2555654054,3.863692341 8,-1.0897650701\C,2.9719731111,2.2574104072,-0.1584369672\H,-2.4762783 016,-2.1664601953,-0.8859211554\H,-2.6834159937,-2.249828428,0.8909335 312\H,-1.0149463131,2.1257589453,-1.2753245497\H,-1.2169917494,2.35836 16674,1.0778851083\H,0.7288831027,0.027002086,1.3077041739\H,-0.174933 9882,0.7289241249,2.6644978525\H,-4.6076493893,0.9611943909,2.34496621 79\H,-3.8036425926,-0.6152590602,2.4093114844\H,-5.5394691196,-0.51914 60614,2.0328250113\H,-5.3522442115,1.8875316903,0.0417676851\H,-6.2546 651027,0.3975830419,-0.2925480626\H,-4.9746974794,0.928823234,-1.41078 94733\H,1.7566460147,3.8689387732,-2.0599479728\H,1.6498790141,4.68239 62498,-0.4850652335\H,0.1881585139,4.0343989766,-1.2418791158\H,3.4922 651992,2.1732278677,-1.114067545\H,3.0806829058,1.3251079318,0.3925594 988\H,3.4216183511,3.0694640308,0.4158880689\O,-0.2405628613,-1.053616 456,-1.4088233896\C,0.5464818038,-2.4255056718,-0.1918235088\C,1.76144 97385,-2.1230796823,-0.7449659099\C,-1.0687975328,0.0335002887,-0.9883 917698\O,-1.5939630848,-0.1032591094,-2.1985392959\H,0.2942509624,-2.1 544874577,0.8262329047\H,1.9257705489,-2.4351384747,-1.7717886978\C,2. 8926808368,-1.4821490571,-0.0996812476\C,3.983323338,-1.0933823795,-0. 8901556665\C,2.9811755804,-1.3329076208,1.2933658845\C,5.1221269557,-0 .5552248189,-0.3110738763\H,3.9295275318,-1.2184629093,-1.9660752213\C ,4.1190814685,-0.7927376266,1.8694799567\H,2.1742529473,-1.6724008895, 1.9317947589\C,5.1911829183,-0.4024434574,1.0694883388\H,5.956210539,- 0.2565873524,-0.9345028767\H,4.1787552705,-0.6873250037,2.9460227203\H ,6.0821103316,0.013419578,1.5252147749\H,-0.084242177,-3.1672420168,-0 .6589005933\\Version=ES64L-G09RevD.01\State=1-A\HF=-1304.1101874\RMSD= 7.652e-09\RMSF=3.688e-06\Dipole=2.4396616,-0.3444432,1.7146372\Quadrup ole=9.5368775,-0.013177,-9.5237005,-4.3840291,-7.0743665,-2.2327442\PG =C01 [X(C20H26O7)]\\@ Writing a WFN file to "a.wfn" I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 2 days 7 hours 17 minutes 49.6 seconds. File lengths (MBytes): RWF= 2225 Int= 0 D2E= 0 Chk= 41 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 03:10:33 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 -2.794644456934 -1.622655628568 0.001167908004 O -4.129265817828 -1.198349774950 -0.185857843447 C -1.991669188404 -0.330395665877 0.192585489811 O -2.971413602355 0.683281716206 0.223584707246 C -0.413801021912 1.399526589870 -0.718106041275 O 0.938777864946 1.455194491125 -1.106182409108 C -0.353295578997 1.769901984842 0.767902841399 O 0.830911726374 2.535978653882 0.883376423958 C -0.213427797561 0.502891069244 1.599132285028 O -1.294096010858 -0.413090164458 1.408282895218 C -4.571194739191 -0.033417700678 1.896350523542 C -5.276956777227 0.877351872638 -0.364122770391 C -4.253720404674 0.078418515581 0.410019620121 C 1.505297231883 2.537132843212 -0.382407212004 C 1.255565405450 3.863692341786 -1.089765070122 C 2.971973111109 2.257410407163 -0.158436967188 H -2.476278301589 -2.166460195265 -0.885921155421 H -2.683415993697 -2.249828427966 0.890933531194 H -1.014946313136 2.125758945330 -1.275324549702 H -1.216991749420 2.358361667406 1.077885108348 H 0.728883102743 0.027002086006 1.307704173912 H -0.174933988183 0.728924124881 2.664497852536 H -4.607649389328 0.961194390937 2.344966217884 H -3.803642592606 -0.615259060175 2.409311484388 H -5.539469119556 -0.519146061425 2.032825011335 H -5.352244211470 1.887531690320 0.041767685070 H -6.254665102680 0.397583041856 -0.292548062640 H -4.974697479439 0.928823233979 -1.410789473285 H 1.756646014696 3.868938773185 -2.059947972828 H 1.649879014132 4.682396249799 -0.485065233510 H 0.188158513927 4.034398976592 -1.241879115802 H 3.492265199205 2.173227867741 -1.114067544974 H 3.080682905790 1.325107931842 0.392559498814 H 3.421618351068 3.069464030843 0.415888068851 O -0.240562861299 -1.053616456027 -1.408823389603 C 0.546481803836 -2.425505671773 -0.191823508791 C 1.761449738461 -2.123079682266 -0.744965909862 C -1.068797532802 0.033500288669 -0.988391769802 O -1.593963084816 -0.103259109376 -2.198539295855 H 0.294250962379 -2.154487457650 0.826232904740 H 1.925770548914 -2.435138474657 -1.771788697825 C 2.892680836835 -1.482149057096 -0.099681247603 C 3.983323338045 -1.093382379518 -0.890155666494 C 2.981175580410 -1.332907620769 1.293365884533 C 5.122126955709 -0.555224818889 -0.311073876306 H 3.929527531752 -1.218462909279 -1.966075221329 C 4.119081468504 -0.792737626609 1.869479956727 H 2.174252947300 -1.672400889500 1.931794758899 C 5.191182918344 -0.402443457413 1.069488338827 H 5.956210538985 -0.256587352443 -0.934502876657 H 4.178755270482 -0.687325003707 2.946022720271 H 6.082110331621 0.013419578033 1.525214774874 H -0.084242177045 -3.167242016804 -0.658900593323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800275 -1.775214 -0.231101 2 8 0 -4.134363 -1.333689 -0.377706 3 6 0 -1.998743 -0.510257 0.098709 4 8 0 -2.979132 0.494406 0.232471 5 6 0 -0.418167 1.306194 -0.618189 6 8 0 0.935917 1.402601 -0.992803 7 6 0 -0.363769 1.517845 0.898816 8 8 0 0.819569 2.267597 1.099162 9 6 0 -0.226549 0.170275 1.592392 10 8 0 -1.305971 -0.720588 1.301702 11 6 0 -4.585184 -0.394815 1.813923 12 6 0 -5.282419 0.749125 -0.340748 13 6 0 -4.261855 -0.126870 0.348952 14 6 0 1.498986 2.402260 -0.156729 15 6 0 1.251378 3.795977 -0.721288 16 6 0 2.964905 2.100631 0.042386 17 1 0 -2.478097 -2.222433 -1.169293 18 1 0 -2.692261 -2.492686 0.588025 19 1 0 -1.017469 2.087065 -1.098147 20 1 0 -1.229000 2.070259 1.265642 21 1 0 0.717163 -0.272143 1.256200 22 1 0 -0.192414 0.282734 2.675796 23 1 0 -4.623943 0.546954 2.364747 24 1 0 -3.819376 -1.027417 2.265760 25 1 0 -5.553740 -0.892321 1.894542 26 1 0 -5.359849 1.710875 0.169075 27 1 0 -6.260154 0.264386 -0.324076 28 1 0 -4.976024 0.910687 -1.374934 29 1 0 1.756314 3.903528 -1.683492 30 1 0 1.642855 4.546406 -0.032067 31 1 0 0.184496 3.981663 -0.858839 32 1 0 3.489040 2.117719 -0.914698 33 1 0 3.071908 1.115445 0.492455 34 1 0 3.411836 2.847654 0.700922 35 8 0 -0.240899 -1.060440 -1.562982 36 6 0 0.542012 -2.552910 -0.494249 37 6 0 1.759014 -2.193732 -1.007545 38 6 0 -1.071369 -0.023789 -1.033610 39 8 0 -1.591642 -0.032256 -2.253529 40 1 0 0.285590 -2.390758 0.545686 41 1 0 1.927583 -2.395779 -2.060877 42 6 0 2.887333 -1.624291 -0.293752 43 6 0 3.980909 -1.154244 -1.034452 44 6 0 2.970204 -1.622737 1.107610 45 6 0 5.117118 -0.680023 -0.397296 46 1 0 3.931461 -1.165201 -2.117769 47 6 0 4.105526 -1.146202 1.742023 48 1 0 2.160925 -2.027727 1.703446 49 6 0 5.180599 -0.673635 0.991946 50 1 0 5.953520 -0.317240 -0.982414 51 1 0 4.160860 -1.154869 2.823911 52 1 0 6.069488 -0.308047 1.492547 53 1 0 -0.086461 -3.241333 -1.039449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3676118 0.1374232 0.1214572 Standard basis: 6-311G(d,p) (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 642 symmetry adapted basis functions of A symmetry. 642 basis functions, 1072 primitive gaussians, 669 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2847.0539551923 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2847.0020518610 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.74D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 33007467. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 3315 289. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 3294 1964. Error on total polarization charges = 0.01316 SCF Done: E(RwB97XD) = -1304.11018742 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 642 NBasis= 642 NAE= 101 NBE= 101 NFC= 0 NFV= 0 NROrb= 642 NOA= 101 NOB= 101 NVA= 541 NVB= 541 **** Warning!!: The largest alpha MO coefficient is 0.13473063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 2.29D+02 1.15D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 3.36D+01 1.00D+00. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 1.23D+00 1.40D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 1.47D-02 1.09D-02. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 1.17D-04 9.04D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 7.56D-07 6.28D-05. 151 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 4.69D-09 4.36D-06. 54 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 2.71D-11 3.18D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 1.51D-13 2.45D-08. 2 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 8.30D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1164 with 162 vectors. Isotropic polarizability for W= 0.000000 370.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31733 -19.27080 -19.26505 -19.26460 -19.25872 Alpha occ. eigenvalues -- -19.25823 -19.25199 -10.39991 -10.39914 -10.39608 Alpha occ. eigenvalues -- -10.39458 -10.34517 -10.34359 -10.33905 -10.33708 Alpha occ. eigenvalues -- -10.33555 -10.32422 -10.31812 -10.30858 -10.30694 Alpha occ. eigenvalues -- -10.30552 -10.30223 -10.30095 -10.27456 -10.27308 Alpha occ. eigenvalues -- -10.27235 -10.27060 -1.22711 -1.21078 -1.19521 Alpha occ. eigenvalues -- -1.16123 -1.11051 -1.10650 -1.02695 -0.98611 Alpha occ. eigenvalues -- -0.92385 -0.91885 -0.91279 -0.86700 -0.85018 Alpha occ. eigenvalues -- -0.84973 -0.83990 -0.80435 -0.80157 -0.79152 Alpha occ. eigenvalues -- -0.74614 -0.74385 -0.73491 -0.71815 -0.69375 Alpha occ. eigenvalues -- -0.68181 -0.67531 -0.65587 -0.63363 -0.62771 Alpha occ. eigenvalues -- -0.62231 -0.60189 -0.59270 -0.58410 -0.58198 Alpha occ. eigenvalues -- -0.57628 -0.56541 -0.56177 -0.55334 -0.54707 Alpha occ. eigenvalues -- -0.54259 -0.52960 -0.52822 -0.52349 -0.52206 Alpha occ. eigenvalues -- -0.51744 -0.51015 -0.50394 -0.49040 -0.48866 Alpha occ. eigenvalues -- -0.48420 -0.47826 -0.47670 -0.47518 -0.47238 Alpha occ. eigenvalues -- -0.46608 -0.46294 -0.45720 -0.45017 -0.44585 Alpha occ. eigenvalues -- -0.44420 -0.44256 -0.43888 -0.43698 -0.43513 Alpha occ. eigenvalues -- -0.42291 -0.40169 -0.38627 -0.38320 -0.37591 Alpha occ. eigenvalues -- -0.36285 -0.35346 -0.34999 -0.34485 -0.33837 Alpha occ. eigenvalues -- -0.30577 Alpha virt. eigenvalues -- -0.07114 0.02571 0.04480 0.10464 0.11078 Alpha virt. eigenvalues -- 0.12160 0.12587 0.13447 0.13666 0.14905 Alpha virt. eigenvalues -- 0.15149 0.16073 0.16357 0.16528 0.16827 Alpha virt. eigenvalues -- 0.17398 0.17727 0.18154 0.18513 0.18943 Alpha virt. eigenvalues -- 0.19138 0.19602 0.20336 0.20463 0.21321 Alpha virt. eigenvalues -- 0.21536 0.22150 0.22514 0.22851 0.23479 Alpha virt. eigenvalues -- 0.23743 0.24066 0.24683 0.25222 0.25781 Alpha virt. eigenvalues -- 0.26699 0.27082 0.27211 0.27587 0.29246 Alpha virt. eigenvalues -- 0.30313 0.30548 0.30780 0.30947 0.31302 Alpha virt. eigenvalues -- 0.31816 0.32446 0.33377 0.33794 0.34269 Alpha virt. eigenvalues -- 0.34687 0.34989 0.35694 0.35989 0.36619 Alpha virt. eigenvalues -- 0.37027 0.37963 0.38772 0.39283 0.39803 Alpha virt. eigenvalues -- 0.40511 0.40834 0.41408 0.42605 0.43491 Alpha virt. eigenvalues -- 0.44899 0.45545 0.46269 0.46706 0.47824 Alpha virt. eigenvalues -- 0.47836 0.48293 0.48593 0.48802 0.49547 Alpha virt. eigenvalues -- 0.50172 0.50791 0.51314 0.51452 0.52464 Alpha virt. eigenvalues -- 0.52642 0.53564 0.54021 0.54562 0.54698 Alpha virt. eigenvalues -- 0.55321 0.55895 0.57157 0.58144 0.58442 Alpha virt. eigenvalues -- 0.58884 0.59051 0.59394 0.59802 0.60363 Alpha virt. eigenvalues -- 0.60777 0.60915 0.61938 0.62697 0.63178 Alpha virt. eigenvalues -- 0.63539 0.64127 0.64570 0.64870 0.64943 Alpha virt. eigenvalues -- 0.65562 0.66311 0.66479 0.67018 0.67160 Alpha virt. eigenvalues -- 0.67721 0.67891 0.68234 0.68381 0.68570 Alpha virt. eigenvalues -- 0.68768 0.69258 0.69427 0.69870 0.70229 Alpha virt. eigenvalues -- 0.70730 0.71042 0.71735 0.72175 0.72590 Alpha virt. eigenvalues -- 0.73947 0.74443 0.74708 0.75100 0.75463 Alpha virt. eigenvalues -- 0.77137 0.77238 0.77597 0.78204 0.78839 Alpha virt. eigenvalues -- 0.79169 0.79542 0.80736 0.81276 0.81766 Alpha virt. eigenvalues -- 0.82771 0.84353 0.85911 0.85988 0.86602 Alpha virt. eigenvalues -- 0.88597 0.89680 0.90438 0.90968 0.92436 Alpha virt. eigenvalues -- 0.93299 0.93678 0.94766 0.95295 0.95738 Alpha virt. eigenvalues -- 0.96301 0.97523 0.98339 0.98975 0.99689 Alpha virt. eigenvalues -- 1.00922 1.01290 1.01525 1.02654 1.03138 Alpha virt. eigenvalues -- 1.05083 1.05323 1.06272 1.07117 1.08924 Alpha virt. eigenvalues -- 1.10484 1.11667 1.12416 1.13190 1.13829 Alpha virt. eigenvalues -- 1.14827 1.15887 1.16681 1.17524 1.17961 Alpha virt. eigenvalues -- 1.18782 1.19177 1.19804 1.21103 1.22106 Alpha virt. eigenvalues -- 1.22791 1.24712 1.24815 1.25593 1.26950 Alpha virt. eigenvalues -- 1.29018 1.30188 1.31455 1.32253 1.32722 Alpha virt. eigenvalues -- 1.33506 1.34912 1.35088 1.37052 1.37360 Alpha virt. eigenvalues -- 1.38658 1.40727 1.41752 1.42820 1.43990 Alpha virt. eigenvalues -- 1.44769 1.45427 1.46688 1.47082 1.48001 Alpha virt. eigenvalues -- 1.49492 1.49919 1.50853 1.51068 1.51673 Alpha virt. eigenvalues -- 1.52369 1.52642 1.53436 1.53802 1.54354 Alpha virt. eigenvalues -- 1.54633 1.55332 1.55898 1.56607 1.57215 Alpha virt. eigenvalues -- 1.57677 1.58448 1.58866 1.59040 1.59866 Alpha virt. eigenvalues -- 1.60120 1.60706 1.62117 1.62599 1.62799 Alpha virt. eigenvalues -- 1.63017 1.63969 1.64935 1.65362 1.65921 Alpha virt. eigenvalues -- 1.66227 1.66774 1.67244 1.67963 1.68482 Alpha virt. eigenvalues -- 1.68652 1.69057 1.69873 1.70623 1.71454 Alpha virt. eigenvalues -- 1.71694 1.72571 1.72892 1.74223 1.74495 Alpha virt. eigenvalues -- 1.74941 1.75774 1.75914 1.76446 1.77009 Alpha virt. eigenvalues -- 1.78040 1.78840 1.79619 1.80833 1.81330 Alpha virt. eigenvalues -- 1.81971 1.82460 1.83637 1.84195 1.84499 Alpha virt. eigenvalues -- 1.85142 1.86206 1.86317 1.87236 1.87572 Alpha virt. eigenvalues -- 1.88627 1.88888 1.90531 1.91821 1.92474 Alpha virt. eigenvalues -- 1.92614 1.93757 1.94347 1.95141 1.95263 Alpha virt. eigenvalues -- 1.95699 1.96878 1.97155 1.97618 1.98720 Alpha virt. eigenvalues -- 1.99050 1.99335 1.99646 1.99930 2.00423 Alpha virt. eigenvalues -- 2.01133 2.01565 2.01892 2.02353 2.04052 Alpha virt. eigenvalues -- 2.04759 2.05153 2.05442 2.07210 2.08180 Alpha virt. eigenvalues -- 2.08302 2.09955 2.11916 2.14112 2.15346 Alpha virt. eigenvalues -- 2.15937 2.17432 2.18058 2.18935 2.19725 Alpha virt. eigenvalues -- 2.21572 2.23012 2.23553 2.24791 2.26096 Alpha virt. eigenvalues -- 2.26376 2.26848 2.27264 2.29391 2.31193 Alpha virt. eigenvalues -- 2.32788 2.33118 2.34427 2.35134 2.35840 Alpha virt. eigenvalues -- 2.36437 2.38798 2.39412 2.39603 2.40077 Alpha virt. eigenvalues -- 2.41346 2.41928 2.42285 2.42514 2.43512 Alpha virt. eigenvalues -- 2.44716 2.45023 2.46412 2.48017 2.48830 Alpha virt. eigenvalues -- 2.50681 2.51451 2.51972 2.52670 2.53593 Alpha virt. eigenvalues -- 2.55327 2.56246 2.57007 2.58319 2.59730 Alpha virt. eigenvalues -- 2.60955 2.61338 2.61448 2.61687 2.62047 Alpha virt. eigenvalues -- 2.62939 2.64183 2.64794 2.65039 2.65336 Alpha virt. eigenvalues -- 2.66258 2.67877 2.68794 2.69034 2.70265 Alpha virt. eigenvalues -- 2.70579 2.71164 2.71703 2.72749 2.73267 Alpha virt. eigenvalues -- 2.74010 2.74576 2.76107 2.76371 2.77163 Alpha virt. eigenvalues -- 2.77301 2.78843 2.79558 2.80809 2.81947 Alpha virt. eigenvalues -- 2.83409 2.83826 2.84514 2.86231 2.86673 Alpha virt. eigenvalues -- 2.87527 2.88714 2.89836 2.90028 2.90791 Alpha virt. eigenvalues -- 2.92110 2.92797 2.93891 2.94499 2.96160 Alpha virt. eigenvalues -- 2.96976 2.97544 2.98135 2.98256 2.99719 Alpha virt. eigenvalues -- 3.00719 3.01668 3.02464 3.03018 3.04081 Alpha virt. eigenvalues -- 3.05225 3.06865 3.07715 3.08361 3.08772 Alpha virt. eigenvalues -- 3.09835 3.11215 3.12505 3.15145 3.16306 Alpha virt. eigenvalues -- 3.17022 3.17180 3.19819 3.20482 3.21373 Alpha virt. eigenvalues -- 3.21878 3.23698 3.24176 3.24454 3.26593 Alpha virt. eigenvalues -- 3.27566 3.28332 3.29005 3.30048 3.30921 Alpha virt. eigenvalues -- 3.31816 3.33813 3.37839 3.38304 3.39239 Alpha virt. eigenvalues -- 3.40455 3.40952 3.42356 3.44226 3.44732 Alpha virt. eigenvalues -- 3.46858 3.47880 3.49193 3.54032 3.54278 Alpha virt. eigenvalues -- 3.56100 3.60319 3.61011 3.62074 3.64268 Alpha virt. eigenvalues -- 3.69793 3.74734 3.76239 3.83865 3.87417 Alpha virt. eigenvalues -- 3.88023 3.88044 3.89669 3.90016 3.92434 Alpha virt. eigenvalues -- 3.92658 3.93396 3.94864 3.95688 3.96636 Alpha virt. eigenvalues -- 4.00823 4.04510 4.05171 4.07980 4.09072 Alpha virt. eigenvalues -- 4.12067 4.12929 4.14138 4.17680 4.20395 Alpha virt. eigenvalues -- 4.21641 4.23718 4.24223 4.25913 4.28329 Alpha virt. eigenvalues -- 4.30688 4.34304 4.38095 4.39659 4.42041 Alpha virt. eigenvalues -- 4.48110 4.53974 4.92373 5.03909 5.06437 Alpha virt. eigenvalues -- 5.13539 5.13836 5.16467 5.18450 5.20747 Alpha virt. eigenvalues -- 5.22905 5.24572 5.31740 5.40247 5.41748 Alpha virt. eigenvalues -- 5.44695 5.49757 5.52289 5.65275 5.66856 Alpha virt. eigenvalues -- 5.78546 5.88124 5.92252 5.98736 23.66028 Alpha virt. eigenvalues -- 23.76477 23.80421 23.82890 23.85139 23.92440 Alpha virt. eigenvalues -- 23.93898 23.98893 23.99874 24.01084 24.04419 Alpha virt. eigenvalues -- 24.04957 24.06151 24.06675 24.08275 24.10131 Alpha virt. eigenvalues -- 24.18266 24.23312 24.24145 24.31859 49.98935 Alpha virt. eigenvalues -- 50.07024 50.07792 50.09520 50.10422 50.12093 Alpha virt. eigenvalues -- 50.17090 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.034641 2 O -0.376710 3 C 0.111666 4 O -0.372880 5 C 0.037094 6 O -0.366587 7 C -0.005568 8 O -0.395143 9 C 0.043994 10 O -0.390405 11 C -0.238232 12 C -0.268966 13 C 0.127044 14 C 0.123569 15 C -0.239856 16 C -0.249095 17 H 0.144915 18 H 0.142422 19 H 0.156018 20 H 0.156715 21 H 0.110015 22 H 0.145699 23 H 0.130122 24 H 0.122842 25 H 0.128733 26 H 0.133270 27 H 0.133395 28 H 0.123827 29 H 0.129234 30 H 0.130542 31 H 0.122452 32 H 0.130872 33 H 0.126801 34 H 0.129059 35 O -0.306239 36 C -0.207468 37 C -0.008111 38 C 0.338600 39 O -0.393227 40 H 0.172569 41 H 0.160429 42 C -0.060406 43 C -0.088716 44 C -0.134945 45 C -0.113405 46 H 0.135750 47 C -0.117261 48 H 0.152010 49 C -0.103780 50 H 0.138140 51 H 0.138542 52 H 0.140320 53 H 0.185699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321978 2 O -0.376710 3 C 0.111666 4 O -0.372880 5 C 0.193112 6 O -0.366587 7 C 0.151148 8 O -0.395143 9 C 0.299708 10 O -0.390405 11 C 0.143465 12 C 0.121526 13 C 0.127044 14 C 0.123569 15 C 0.142373 16 C 0.137637 35 O -0.306239 36 C 0.150800 37 C 0.152318 38 C 0.338600 39 O -0.393227 42 C -0.060406 43 C 0.047034 44 C 0.017065 45 C 0.024735 47 C 0.021280 49 C 0.036539 APT charges: 1 1 C 0.511171 2 O -1.004439 3 C 0.982374 4 O -1.207416 5 C 0.394975 6 O -0.936350 7 C 0.484765 8 O -0.964350 9 C 0.534725 10 O -0.980068 11 C -0.102840 12 C -0.041229 13 C 1.319632 14 C 1.163830 15 C -0.071414 16 C -0.043070 17 H 0.032690 18 H -0.040793 19 H -0.036458 20 H -0.020090 21 H -0.046887 22 H -0.024994 23 H 0.001486 24 H 0.015445 25 H -0.008275 26 H 0.005435 27 H -0.001451 28 H 0.007912 29 H -0.005245 30 H 0.001226 31 H 0.001684 32 H 0.009922 33 H 0.002495 34 H 0.008062 35 O 1.129841 36 C -0.912532 37 C 0.833338 38 C 0.684135 39 O -1.678723 40 H 0.113587 41 H 0.013946 42 C -0.382307 43 C 0.071941 44 C 0.010562 45 C -0.127145 46 H 0.067249 47 C -0.153566 48 H 0.073625 49 C 0.006418 50 H 0.045787 51 H 0.049173 52 H 0.049453 53 H 0.162759 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.503069 2 O -1.004439 3 C 0.982374 4 O -1.207416 5 C 0.358516 6 O -0.936350 7 C 0.464675 8 O -0.964350 9 C 0.462843 10 O -0.980068 11 C -0.094184 12 C -0.029333 13 C 1.319632 14 C 1.163830 15 C -0.073750 16 C -0.022591 35 O 1.129841 36 C -0.636185 37 C 0.847285 38 C 0.684135 39 O -1.678723 42 C -0.382307 43 C 0.139190 44 C 0.084187 45 C -0.081358 47 C -0.104393 49 C 0.055870 Electronic spatial extent (au): = 9459.9684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1841 Y= -1.3295 Z= 4.2665 Tot= 7.6298 Quadrupole moment (field-independent basis, Debye-Ang): XX= -136.7828 YY= -149.2227 ZZ= -163.0695 XY= -4.8530 XZ= -9.9787 YZ= -1.6157 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9089 YY= 0.4689 ZZ= -13.3778 XY= -4.8530 XZ= -9.9787 YZ= -1.6157 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 72.2105 YYY= 8.7004 ZZZ= 26.4529 XYY= -14.3426 XXY= 42.2199 XXZ= 31.8400 XZZ= 29.5157 YZZ= -11.5046 YYZ= -20.6160 XYZ= 2.3031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7751.4222 YYYY= -2550.9223 ZZZZ= -1297.7140 XXXY= 3.0893 XXXZ= -94.2291 YYYX= 109.6018 YYYZ= 15.2590 ZZZX= -20.5598 ZZZY= 9.4451 XXYY= -1955.9950 XXZZ= -1561.6782 YYZZ= -641.0560 XXYZ= -12.1229 YYXZ= -25.5945 ZZXY= -32.0797 N-N= 2.847002051861D+03 E-N=-8.744714748058D+03 KE= 1.299476041961D+03 Exact polarizability: 511.990 -29.670 290.126 56.469 -19.607 308.960 Approx polarizability: 379.603 -24.625 252.172 48.309 -20.147 280.505 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 --- -543.1332 -9.5596 0.0007 0.0008 0.0011 2.6167 Low frequencies --- 5.5254 29.2264 39.8104 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 419.3558286 125.8210386 75.2776284 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 -- -543.1330 29.1362 39.8060 Red. masses -- 11.6247 4.5471 3.8238 Frc consts -- 2.0204 0.0023 0.0036 IR Inten -- 3372.6906 0.2440 0.5358 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.04 -0.01 0.02 2 8 0.01 0.00 -0.01 0.01 -0.03 0.07 0.03 -0.05 0.02 3 6 -0.01 0.01 0.04 0.02 0.01 -0.03 0.00 0.02 0.01 4 8 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.02 5 6 -0.01 0.05 0.02 0.00 0.03 -0.05 0.01 0.02 -0.01 6 8 -0.02 0.00 0.00 0.00 0.01 -0.04 0.04 -0.05 0.08 7 6 0.00 0.02 0.02 0.00 0.03 -0.06 -0.07 0.07 -0.02 8 8 0.00 0.00 0.00 -0.03 0.07 -0.06 -0.13 0.15 0.00 9 6 0.01 0.00 0.00 0.04 0.03 -0.06 -0.04 0.10 0.02 10 8 0.00 0.00 0.00 0.06 0.00 -0.06 0.00 0.05 0.01 11 6 0.00 0.00 0.00 0.14 -0.07 0.11 -0.01 -0.02 -0.01 12 6 0.00 0.00 0.00 -0.03 -0.06 0.17 -0.03 -0.09 -0.03 13 6 -0.01 0.00 0.00 0.03 -0.04 0.09 -0.01 -0.04 -0.01 14 6 0.00 0.00 0.00 0.01 0.02 -0.05 0.02 -0.01 0.05 15 6 0.00 0.00 0.00 0.06 0.01 -0.09 0.16 -0.05 -0.10 16 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.02 -0.08 0.24 17 1 0.01 -0.03 0.02 -0.01 0.03 -0.06 0.05 -0.01 0.03 18 1 0.01 0.01 0.01 0.10 -0.03 -0.05 0.06 0.00 0.03 19 1 -0.02 0.04 0.02 0.01 0.04 -0.06 0.08 0.02 -0.09 20 1 0.00 0.01 0.03 -0.02 0.00 -0.05 -0.12 0.04 -0.08 21 1 -0.01 -0.02 0.00 0.04 0.05 -0.08 -0.01 0.12 0.07 22 1 0.00 0.00 0.00 0.05 0.02 -0.06 -0.08 0.14 0.02 23 1 0.00 0.00 0.00 0.16 -0.07 0.12 -0.04 -0.01 -0.03 24 1 0.00 0.00 0.00 0.18 -0.06 0.05 0.01 0.01 0.01 25 1 0.00 0.00 0.00 0.15 -0.08 0.17 0.01 -0.04 0.00 26 1 0.00 0.00 0.00 -0.02 -0.07 0.19 -0.06 -0.08 -0.06 27 1 0.00 0.00 0.00 -0.02 -0.08 0.23 -0.02 -0.11 -0.03 28 1 -0.01 0.00 0.00 -0.11 -0.04 0.15 -0.03 -0.10 -0.04 29 1 0.00 0.00 0.00 0.09 -0.02 -0.08 0.29 -0.16 -0.04 30 1 0.00 0.00 0.00 0.05 0.02 -0.10 0.10 0.00 -0.12 31 1 0.00 0.01 0.00 0.06 0.02 -0.13 0.19 -0.01 -0.26 32 1 0.00 0.01 0.00 0.02 -0.06 0.00 0.08 -0.23 0.29 33 1 0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.13 -0.03 0.37 34 1 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.02 0.19 35 8 -0.41 0.40 -0.35 -0.02 0.05 -0.09 -0.01 0.02 -0.01 36 6 0.26 -0.32 0.15 -0.01 0.02 -0.14 -0.01 0.03 0.02 37 6 -0.03 -0.13 0.04 0.01 0.05 -0.07 -0.02 0.01 -0.01 38 6 0.04 0.06 0.18 -0.01 0.03 -0.05 0.00 0.02 0.00 39 8 0.18 -0.19 -0.03 -0.05 0.05 -0.04 -0.02 0.01 0.01 40 1 0.19 -0.26 0.13 -0.05 -0.02 -0.15 0.01 0.06 0.02 41 1 -0.02 -0.09 0.03 0.06 0.10 -0.08 -0.04 -0.01 0.00 42 6 0.02 -0.01 0.02 -0.02 0.01 0.01 0.00 0.00 -0.03 43 6 -0.01 0.00 0.02 0.03 0.02 0.09 -0.02 0.01 -0.05 44 6 0.03 0.00 -0.01 -0.09 -0.05 0.01 0.03 -0.02 -0.03 45 6 0.00 0.01 0.01 0.00 -0.01 0.17 0.00 -0.01 -0.07 46 1 -0.01 0.00 0.02 0.09 0.06 0.08 -0.05 0.03 -0.05 47 6 0.02 0.02 0.00 -0.13 -0.08 0.09 0.06 -0.05 -0.05 48 1 0.03 -0.02 0.00 -0.13 -0.06 -0.05 0.04 -0.02 -0.02 49 6 0.02 0.01 0.01 -0.08 -0.06 0.17 0.04 -0.04 -0.07 50 1 0.00 0.00 0.00 0.04 0.00 0.23 -0.01 -0.01 -0.09 51 1 0.01 0.02 0.00 -0.19 -0.11 0.10 0.09 -0.07 -0.05 52 1 0.02 0.01 0.01 -0.11 -0.08 0.24 0.06 -0.06 -0.09 53 1 -0.14 0.23 -0.08 0.02 0.04 -0.20 -0.03 0.03 0.05 4 5 6 A A A Frequencies -- 57.1611 60.3448 71.6680 Red. masses -- 4.7311 4.0656 5.6311 Frc consts -- 0.0091 0.0087 0.0170 IR Inten -- 0.5993 1.3565 6.3892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 -0.06 -0.01 -0.02 0.12 0.09 -0.01 0.01 2 8 -0.09 0.09 0.03 0.02 0.02 0.00 0.08 -0.03 0.01 3 6 -0.01 -0.04 -0.06 0.02 -0.03 0.08 0.07 0.00 0.00 4 8 0.05 0.02 -0.05 0.04 -0.02 0.12 0.06 -0.01 -0.02 5 6 0.01 -0.08 -0.04 -0.01 -0.04 0.02 0.07 0.00 0.01 6 8 0.03 -0.09 0.03 -0.01 -0.06 0.01 0.07 0.03 0.02 7 6 -0.06 -0.07 -0.04 0.01 -0.02 0.01 0.05 0.01 0.01 8 8 -0.09 -0.03 0.01 -0.01 0.02 -0.02 0.03 0.03 0.01 9 6 -0.06 -0.06 -0.02 0.07 -0.02 0.01 0.07 0.01 0.01 10 8 -0.02 -0.09 -0.07 0.07 -0.04 0.05 0.06 0.02 0.01 11 6 0.12 0.11 0.07 -0.15 0.06 -0.05 0.07 0.01 -0.01 12 6 0.03 0.17 0.13 0.12 0.08 -0.14 0.06 -0.04 -0.04 13 6 0.03 0.10 0.04 0.00 0.04 -0.02 0.07 -0.02 -0.01 14 6 -0.03 -0.06 0.04 0.00 -0.03 -0.03 0.04 0.05 0.02 15 6 -0.01 -0.08 -0.01 0.01 -0.05 -0.08 0.00 0.04 0.01 16 6 -0.03 -0.02 0.13 -0.01 -0.03 -0.01 0.04 0.08 0.04 17 1 -0.17 0.03 -0.10 0.03 -0.10 0.17 0.09 -0.01 0.01 18 1 -0.10 -0.02 -0.10 -0.09 0.03 0.18 0.10 -0.01 0.01 19 1 0.04 -0.08 -0.07 0.00 -0.03 0.01 0.05 -0.01 0.00 20 1 -0.09 -0.09 -0.08 0.01 -0.05 0.03 0.03 -0.01 0.00 21 1 -0.03 -0.04 0.04 0.06 -0.01 -0.02 0.06 0.01 0.00 22 1 -0.12 -0.05 -0.02 0.11 -0.02 0.01 0.07 0.01 0.01 23 1 0.23 0.12 0.07 -0.19 0.07 -0.07 0.06 0.02 -0.03 24 1 0.11 0.06 0.01 -0.21 0.05 0.03 0.07 0.02 0.00 25 1 0.09 0.19 0.14 -0.17 0.08 -0.14 0.07 0.00 0.00 26 1 0.13 0.17 0.14 0.11 0.09 -0.16 0.05 -0.03 -0.06 27 1 0.00 0.23 0.20 0.09 0.12 -0.24 0.07 -0.05 -0.04 28 1 -0.04 0.15 0.10 0.24 0.05 -0.11 0.07 -0.06 -0.04 29 1 0.04 -0.09 0.01 0.02 -0.09 -0.08 0.00 0.05 0.01 30 1 -0.07 -0.05 -0.01 0.01 -0.03 -0.11 -0.01 0.05 0.01 31 1 -0.01 -0.09 -0.08 0.01 -0.05 -0.10 0.00 0.02 0.01 32 1 0.02 -0.05 0.17 0.00 -0.09 -0.01 0.06 0.14 0.05 33 1 -0.04 -0.01 0.17 -0.01 -0.01 0.05 0.05 0.07 -0.01 34 1 -0.09 0.01 0.14 0.00 0.00 -0.05 0.00 0.07 0.08 35 8 0.01 -0.09 -0.03 -0.06 -0.01 -0.03 0.06 -0.03 0.01 36 6 0.05 -0.05 0.01 0.05 -0.01 -0.12 -0.11 -0.12 0.04 37 6 0.04 -0.01 0.01 0.04 0.07 -0.09 -0.12 -0.13 0.01 38 6 0.01 -0.08 -0.05 -0.03 -0.03 0.04 0.08 -0.01 0.01 39 8 0.04 -0.08 -0.07 -0.11 -0.02 0.07 0.09 0.00 0.00 40 1 0.05 -0.04 0.00 0.03 -0.07 -0.11 -0.10 -0.07 0.03 41 1 0.05 -0.01 0.01 0.05 0.14 -0.10 -0.12 -0.17 0.02 42 6 0.02 0.03 0.00 0.01 0.05 -0.04 -0.14 -0.07 -0.01 43 6 -0.01 0.11 0.00 0.01 0.14 0.01 -0.21 0.06 -0.02 44 6 0.04 0.00 0.00 0.00 -0.06 -0.04 -0.10 -0.11 -0.01 45 6 -0.02 0.15 0.00 -0.01 0.12 0.06 -0.24 0.15 -0.04 46 1 -0.02 0.13 0.00 0.02 0.22 0.01 -0.25 0.10 -0.02 47 6 0.03 0.04 0.00 -0.02 -0.08 0.01 -0.13 -0.03 -0.03 48 1 0.07 -0.05 0.00 0.00 -0.13 -0.08 -0.05 -0.22 0.00 49 6 0.00 0.11 0.00 -0.03 0.01 0.06 -0.20 0.11 -0.04 50 1 -0.05 0.21 -0.01 -0.01 0.19 0.10 -0.30 0.26 -0.05 51 1 0.05 0.01 0.00 -0.04 -0.16 0.01 -0.10 -0.06 -0.03 52 1 -0.01 0.14 -0.01 -0.04 0.00 0.10 -0.22 0.18 -0.06 53 1 0.08 -0.07 0.01 0.08 -0.01 -0.16 -0.15 -0.10 0.05 7 8 9 A A A Frequencies -- 88.0650 92.0582 94.1026 Red. masses -- 4.5955 3.8428 4.8295 Frc consts -- 0.0210 0.0192 0.0252 IR Inten -- 1.3143 0.6083 1.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 0.01 -0.03 0.04 0.01 -0.02 0.02 2 8 0.04 0.04 -0.01 -0.03 -0.10 0.18 -0.02 -0.07 0.10 3 6 0.06 -0.04 0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 4 8 0.09 -0.02 0.07 0.00 -0.01 -0.11 -0.02 -0.01 -0.05 5 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.06 -0.03 0.03 6 8 -0.02 0.04 0.04 -0.02 0.05 0.00 0.07 -0.09 0.05 7 6 -0.07 0.00 0.00 -0.02 0.00 0.00 0.04 -0.02 0.03 8 8 -0.13 0.10 0.01 -0.03 0.00 0.02 0.09 -0.09 0.05 9 6 0.03 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.05 10 8 0.09 -0.06 -0.01 -0.03 0.02 0.00 -0.05 0.02 0.02 11 6 0.00 0.02 -0.01 0.04 0.26 0.06 0.00 0.11 0.03 12 6 0.13 0.09 -0.02 -0.01 -0.09 -0.12 -0.03 -0.08 -0.06 13 6 0.06 0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 0.00 14 6 -0.08 0.08 0.04 -0.04 0.05 0.02 0.08 -0.09 0.04 15 6 -0.10 0.06 -0.01 -0.10 0.06 0.07 0.08 -0.09 0.04 16 6 -0.08 0.11 0.10 -0.03 0.09 0.01 0.08 -0.08 0.03 17 1 0.02 -0.05 0.04 -0.06 -0.01 0.00 -0.02 0.00 0.00 18 1 -0.03 -0.01 0.05 0.12 -0.04 0.02 0.07 -0.03 0.00 19 1 -0.04 -0.03 -0.01 -0.04 -0.01 0.01 0.10 0.00 0.01 20 1 -0.11 -0.06 -0.01 -0.03 -0.01 0.00 0.07 0.04 0.01 21 1 0.06 0.08 -0.01 -0.02 -0.01 -0.01 -0.04 -0.04 0.08 22 1 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.07 0.00 0.05 23 1 0.01 0.01 0.01 0.08 0.35 -0.10 0.01 0.15 -0.05 24 1 -0.03 -0.01 0.01 0.04 0.31 0.13 0.01 0.14 0.07 25 1 -0.02 0.05 -0.05 0.03 0.29 0.17 0.00 0.12 0.08 26 1 0.16 0.09 0.00 0.00 -0.01 -0.27 -0.05 -0.04 -0.14 27 1 0.10 0.14 -0.06 -0.01 -0.09 -0.03 -0.02 -0.10 -0.02 28 1 0.18 0.09 0.00 -0.02 -0.26 -0.15 -0.04 -0.16 -0.08 29 1 -0.06 0.06 0.01 -0.12 0.10 0.06 0.07 -0.09 0.04 30 1 -0.15 0.09 0.00 -0.11 0.05 0.08 0.11 -0.09 0.04 31 1 -0.10 0.02 -0.06 -0.10 0.03 0.10 0.09 -0.06 0.06 32 1 -0.04 0.13 0.12 -0.03 0.16 0.01 0.07 -0.09 0.02 33 1 -0.08 0.11 0.10 0.01 0.06 -0.05 0.08 -0.07 0.04 34 1 -0.12 0.12 0.12 -0.06 0.06 0.05 0.09 -0.07 0.01 35 8 0.03 -0.01 -0.03 0.03 0.00 -0.02 -0.04 0.01 -0.06 36 6 0.00 -0.04 -0.06 0.03 -0.01 -0.04 0.00 0.01 -0.11 37 6 0.02 -0.09 -0.05 0.02 0.01 -0.04 0.01 0.01 -0.08 38 6 0.02 -0.03 0.00 0.02 -0.01 -0.01 0.00 0.00 0.01 39 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 -0.03 0.06 0.02 40 1 -0.01 -0.01 -0.07 0.03 -0.02 -0.04 -0.02 0.00 -0.11 41 1 0.04 -0.13 -0.04 0.02 0.03 -0.04 0.04 0.00 -0.07 42 6 0.01 -0.08 -0.04 0.02 -0.01 -0.02 -0.01 0.03 -0.06 43 6 0.07 -0.21 -0.03 0.02 0.02 0.00 0.05 -0.06 -0.03 44 6 -0.07 0.07 -0.04 0.03 -0.08 -0.02 -0.10 0.17 -0.05 45 6 0.05 -0.18 -0.02 0.03 -0.02 0.02 0.01 -0.01 0.00 46 1 0.14 -0.34 -0.03 0.02 0.08 0.00 0.12 -0.17 -0.03 47 6 -0.10 0.11 -0.02 0.04 -0.13 0.00 -0.14 0.23 -0.02 48 1 -0.12 0.17 -0.04 0.03 -0.10 -0.04 -0.14 0.23 -0.06 49 6 -0.04 -0.01 -0.01 0.04 -0.10 0.02 -0.09 0.15 0.00 50 1 0.11 -0.29 -0.01 0.03 0.00 0.03 0.06 -0.09 0.02 51 1 -0.17 0.24 -0.02 0.04 -0.19 0.00 -0.22 0.36 -0.02 52 1 -0.06 0.02 0.00 0.05 -0.14 0.03 -0.12 0.20 0.02 53 1 -0.01 -0.03 -0.06 0.03 0.00 -0.05 0.02 0.00 -0.12 10 11 12 A A A Frequencies -- 123.0514 143.7629 170.2219 Red. masses -- 3.5822 4.8105 4.6428 Frc consts -- 0.0320 0.0586 0.0793 IR Inten -- 3.6861 2.5758 5.7319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 0.04 0.03 0.00 0.01 -0.09 2 8 0.02 0.02 -0.05 -0.02 0.04 -0.05 -0.03 -0.04 0.08 3 6 0.01 0.01 0.01 -0.04 0.05 0.03 -0.01 0.00 -0.05 4 8 0.00 0.01 -0.02 -0.06 0.05 -0.03 -0.01 -0.03 0.08 5 6 0.09 -0.06 0.01 0.01 0.00 0.02 0.02 0.01 0.01 6 8 0.12 -0.13 0.08 0.01 -0.02 0.03 0.04 -0.07 0.04 7 6 0.02 0.02 0.00 -0.01 0.05 0.01 0.02 -0.03 0.00 8 8 0.05 -0.03 0.02 0.02 0.02 0.01 0.01 0.00 0.01 9 6 -0.06 0.05 0.09 -0.07 0.08 0.08 0.06 -0.06 -0.06 10 8 -0.03 0.02 0.03 -0.08 0.09 0.06 0.07 -0.07 -0.10 11 6 0.04 -0.05 -0.02 -0.01 -0.04 -0.02 -0.10 0.03 0.03 12 6 -0.01 0.00 0.03 -0.10 0.00 0.05 0.03 -0.02 -0.04 13 6 0.01 0.00 -0.02 -0.04 0.02 -0.02 -0.02 -0.01 0.04 14 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 15 6 -0.17 -0.08 -0.10 -0.04 0.00 -0.04 -0.07 -0.06 -0.09 16 6 0.06 0.21 0.01 0.00 0.04 -0.02 0.02 0.08 0.03 17 1 0.03 0.00 0.01 0.02 0.00 0.07 -0.06 0.11 -0.16 18 1 -0.02 0.01 0.00 -0.07 0.07 0.07 0.11 -0.06 -0.16 19 1 0.15 -0.05 -0.06 0.02 -0.01 -0.01 0.09 0.06 0.01 20 1 0.02 0.08 -0.08 0.00 0.10 -0.02 0.02 -0.07 0.03 21 1 -0.03 0.04 0.21 -0.06 0.03 0.15 0.06 -0.03 -0.09 22 1 -0.18 0.11 0.09 -0.12 0.12 0.07 0.06 -0.12 -0.05 23 1 0.03 -0.07 0.01 -0.03 -0.06 0.02 -0.11 0.04 0.01 24 1 0.04 -0.06 -0.04 0.02 -0.03 -0.04 -0.12 0.03 0.07 25 1 0.04 -0.06 -0.02 0.01 -0.08 -0.02 -0.10 0.04 0.00 26 1 -0.02 -0.02 0.06 -0.13 -0.02 0.09 -0.01 -0.01 -0.06 27 1 -0.01 -0.01 0.03 -0.08 -0.04 0.07 0.02 -0.01 -0.10 28 1 -0.04 0.04 0.03 -0.15 0.06 0.05 0.10 -0.04 -0.02 29 1 -0.26 -0.12 -0.15 -0.11 -0.04 -0.08 -0.15 -0.14 -0.14 30 1 -0.19 0.02 -0.20 0.00 0.02 -0.10 -0.02 0.01 -0.19 31 1 -0.20 -0.18 -0.03 -0.05 -0.01 0.02 -0.08 -0.08 -0.02 32 1 0.06 0.30 0.01 0.01 0.13 -0.01 0.06 0.19 0.05 33 1 0.22 0.23 0.01 0.02 0.01 -0.10 0.08 0.05 -0.04 34 1 -0.07 0.29 0.01 -0.02 0.00 0.05 -0.07 0.07 0.10 35 8 -0.05 -0.02 -0.04 0.02 -0.02 0.06 -0.06 0.09 -0.09 36 6 -0.01 0.00 -0.01 0.08 0.00 -0.09 -0.08 0.15 0.04 37 6 -0.04 0.07 -0.02 0.14 -0.17 -0.09 0.01 -0.07 0.09 38 6 0.02 -0.02 0.01 0.00 0.00 0.04 -0.04 0.06 -0.05 39 8 -0.01 0.02 0.02 0.02 -0.01 0.04 -0.07 0.17 -0.04 40 1 -0.01 -0.01 -0.01 0.10 0.05 -0.09 -0.11 0.25 0.01 41 1 -0.03 0.08 -0.02 0.13 -0.23 -0.08 0.04 -0.16 0.11 42 6 -0.04 0.07 -0.01 0.13 -0.19 -0.08 0.05 -0.12 0.08 43 6 -0.02 0.04 0.00 0.13 -0.09 -0.03 0.01 -0.10 0.04 44 6 -0.04 0.05 -0.01 0.07 -0.20 -0.08 0.09 -0.10 0.08 45 6 0.01 -0.06 0.00 0.02 0.09 0.04 -0.02 0.04 -0.02 46 1 -0.03 0.07 0.00 0.19 -0.10 -0.03 -0.02 -0.14 0.04 47 6 0.00 -0.05 -0.01 -0.03 -0.04 -0.02 0.08 0.01 0.03 48 1 -0.06 0.08 -0.02 0.09 -0.30 -0.12 0.13 -0.14 0.11 49 6 0.03 -0.11 0.00 -0.07 0.13 0.04 0.01 0.11 -0.02 50 1 0.04 -0.10 0.01 0.00 0.21 0.08 -0.07 0.09 -0.05 51 1 0.00 -0.08 -0.01 -0.09 -0.04 -0.01 0.12 0.04 0.03 52 1 0.07 -0.20 0.01 -0.16 0.28 0.09 -0.02 0.23 -0.05 53 1 0.01 -0.01 -0.01 0.04 -0.01 -0.05 -0.10 0.15 0.07 13 14 15 A A A Frequencies -- 173.9193 192.2006 204.6897 Red. masses -- 2.8744 1.4861 1.8661 Frc consts -- 0.0512 0.0323 0.0461 IR Inten -- 7.6077 1.8165 7.9181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.00 0.00 0.03 0.00 0.00 0.04 2 8 -0.04 0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 3 6 -0.04 0.04 0.01 0.00 0.01 0.00 0.00 0.00 0.01 4 8 -0.06 0.03 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 5 6 0.04 0.00 0.00 0.02 0.00 -0.06 0.04 -0.02 -0.06 6 8 0.05 0.00 0.02 0.04 0.02 -0.04 0.05 0.02 -0.03 7 6 0.06 -0.06 0.00 0.00 0.01 -0.06 0.01 -0.01 -0.06 8 8 -0.01 0.05 0.00 0.01 -0.03 -0.02 0.01 -0.03 -0.01 9 6 0.16 -0.12 -0.16 -0.01 0.03 -0.02 -0.01 0.02 -0.01 10 8 -0.02 0.05 0.00 0.01 0.00 -0.01 0.00 0.02 0.01 11 6 -0.06 0.00 0.00 -0.04 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.11 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 13 6 -0.06 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.02 0.03 0.01 0.02 0.01 0.00 0.02 0.02 0.01 15 6 0.01 0.01 -0.04 0.04 0.03 0.06 0.01 0.05 0.11 16 6 0.02 0.09 0.08 0.02 0.02 0.06 0.03 0.05 0.02 17 1 -0.03 0.01 0.03 0.00 -0.03 0.04 0.01 -0.06 0.08 18 1 -0.04 0.05 0.04 -0.01 0.02 0.05 -0.03 0.04 0.09 19 1 0.05 0.01 0.02 0.03 -0.01 -0.08 0.04 -0.03 -0.07 20 1 0.03 -0.17 0.08 0.00 0.03 -0.09 0.00 0.01 -0.09 21 1 0.03 -0.17 -0.45 0.00 0.03 0.02 0.00 0.01 0.01 22 1 0.44 -0.26 -0.16 -0.03 0.08 -0.02 -0.02 0.07 -0.02 23 1 -0.11 0.00 0.00 -0.07 -0.02 0.01 -0.03 -0.02 0.00 24 1 -0.04 0.04 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 25 1 -0.04 -0.04 -0.01 -0.03 -0.03 -0.02 0.01 -0.04 -0.01 26 1 -0.16 -0.04 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 27 1 -0.08 -0.09 0.01 0.00 -0.01 -0.02 0.00 -0.01 0.01 28 1 -0.12 0.00 0.02 0.01 0.01 0.01 -0.02 0.00 0.01 29 1 0.07 0.00 -0.01 -0.09 0.02 -0.01 0.33 0.29 0.30 30 1 -0.07 0.05 -0.04 0.19 -0.01 0.02 -0.36 0.00 0.37 31 1 0.01 -0.03 -0.13 0.03 0.11 0.22 0.03 -0.09 -0.24 32 1 0.07 0.07 0.10 0.18 0.51 0.16 -0.03 -0.21 -0.02 33 1 0.05 0.12 0.14 0.03 -0.18 -0.37 0.05 0.17 0.27 34 1 -0.04 0.14 0.07 -0.16 -0.24 0.48 0.08 0.22 -0.21 35 8 -0.01 -0.05 0.07 -0.04 -0.04 -0.02 -0.08 -0.05 -0.06 36 6 0.03 -0.11 -0.03 0.00 0.00 0.00 -0.02 0.03 0.00 37 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 -0.03 0.02 38 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 39 8 0.04 -0.02 0.00 -0.05 -0.04 -0.01 -0.10 -0.02 0.01 40 1 0.03 -0.22 -0.01 0.00 0.01 0.00 -0.04 0.08 -0.02 41 1 0.00 0.10 -0.03 0.01 -0.01 0.00 0.03 -0.08 0.03 42 6 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.02 43 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 44 6 0.00 0.02 0.00 0.00 0.01 0.00 0.02 -0.02 0.02 45 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 47 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.01 48 1 -0.01 0.04 0.00 0.00 0.02 0.00 0.03 -0.03 0.02 49 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 50 1 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 51 1 -0.01 0.04 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 52 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.04 -0.01 53 1 0.07 -0.09 -0.09 0.01 -0.02 0.01 0.00 0.00 0.02 16 17 18 A A A Frequencies -- 205.4775 211.9305 248.1755 Red. masses -- 3.3182 1.0605 1.1929 Frc consts -- 0.0825 0.0281 0.0433 IR Inten -- 11.8966 0.3469 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.09 0.00 0.00 0.00 0.00 0.01 0.02 2 8 0.05 0.03 -0.10 -0.01 -0.01 0.01 0.01 0.02 0.00 3 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 4 8 0.04 0.02 -0.13 -0.01 -0.01 0.01 0.01 0.02 0.01 5 6 -0.03 -0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.03 6 8 -0.04 -0.01 0.02 0.01 0.00 0.00 0.02 0.00 0.01 7 6 0.01 -0.04 0.04 0.00 0.01 0.00 -0.02 0.01 -0.02 8 8 -0.02 0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.08 -0.06 -0.05 -0.01 0.01 0.00 0.00 0.02 -0.02 10 8 -0.05 0.06 0.08 0.00 0.00 -0.01 0.03 0.00 -0.03 11 6 0.19 0.01 -0.05 -0.03 -0.02 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.02 0.00 13 6 0.06 0.01 -0.08 -0.01 -0.01 0.00 0.00 0.01 0.01 14 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 15 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.02 0.01 0.05 16 6 -0.04 -0.04 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 17 1 0.09 -0.15 0.17 -0.01 0.00 -0.01 0.01 -0.03 0.04 18 1 -0.10 0.06 0.18 0.01 0.00 -0.01 -0.01 0.04 0.05 19 1 -0.04 -0.01 0.05 0.01 0.00 0.00 0.03 0.00 -0.05 20 1 -0.01 -0.10 0.09 0.00 0.01 0.00 -0.02 0.01 -0.04 21 1 0.00 -0.10 -0.24 0.00 0.01 0.01 0.01 0.04 -0.02 22 1 0.28 -0.13 -0.05 -0.02 0.01 0.00 0.00 0.03 -0.02 23 1 0.20 0.02 -0.07 -0.33 -0.01 -0.04 -0.23 0.02 -0.03 24 1 0.26 0.06 -0.10 0.10 0.19 0.07 0.11 0.18 0.06 25 1 0.22 -0.04 0.05 0.09 -0.28 -0.06 0.10 -0.19 -0.02 26 1 0.15 0.06 -0.08 0.42 0.20 -0.25 -0.12 -0.05 0.04 27 1 -0.03 0.07 0.20 -0.12 0.30 0.42 0.02 -0.10 -0.08 28 1 -0.16 -0.12 -0.07 -0.22 -0.35 -0.12 0.02 0.06 0.02 29 1 -0.16 -0.10 -0.09 0.01 0.00 0.00 -0.38 -0.11 -0.15 30 1 0.11 -0.01 -0.10 0.00 0.00 0.00 0.35 -0.01 -0.14 31 1 -0.04 0.02 0.14 0.01 0.00 -0.01 -0.05 0.14 0.46 32 1 0.01 0.11 0.05 0.00 0.00 0.00 -0.08 -0.28 -0.04 33 1 -0.06 -0.10 -0.12 0.01 0.01 0.01 -0.02 0.09 0.24 34 1 -0.08 -0.14 0.16 0.01 0.01 -0.01 0.10 0.13 -0.22 35 8 -0.05 0.03 -0.07 0.01 0.00 0.01 -0.02 -0.03 -0.01 36 6 -0.05 0.08 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 37 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.01 -0.01 0.00 38 6 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 39 8 -0.14 0.02 0.06 0.02 0.00 -0.01 -0.01 -0.02 -0.02 40 1 -0.09 0.09 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.02 41 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 42 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.01 43 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 45 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.03 -0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 47 6 0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 48 1 0.04 -0.01 0.06 0.00 0.00 -0.01 0.00 0.00 0.01 49 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 0.06 0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 52 1 0.01 0.05 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 53 1 -0.03 0.07 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 252.3805 253.7414 276.0241 Red. masses -- 1.3754 2.3363 2.9924 Frc consts -- 0.0516 0.0886 0.1343 IR Inten -- 4.5922 5.9740 47.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 0.01 -0.07 -0.06 0.24 2 8 0.02 0.03 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.01 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 4 8 0.02 0.03 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 5 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.00 0.00 6 8 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.03 0.02 7 6 0.00 -0.02 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 8 8 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 9 6 0.02 -0.02 0.00 0.04 -0.02 -0.07 0.01 0.02 -0.01 10 8 0.03 -0.02 -0.02 0.00 0.01 0.00 0.05 0.00 -0.04 11 6 0.03 0.03 0.00 -0.01 -0.02 0.00 -0.07 -0.01 -0.01 12 6 -0.03 -0.03 -0.01 0.02 0.02 0.00 -0.06 0.01 0.05 13 6 0.02 0.02 0.00 -0.01 -0.02 0.00 -0.03 0.00 0.00 14 6 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.00 -0.02 0.01 15 6 -0.03 -0.03 -0.01 -0.01 0.00 0.02 -0.02 -0.02 0.02 16 6 -0.02 -0.03 0.00 0.01 0.02 0.02 0.01 -0.02 -0.01 17 1 0.02 0.00 0.02 0.00 -0.02 0.01 -0.03 -0.40 0.42 18 1 -0.01 0.03 0.03 0.00 0.00 0.01 -0.20 0.20 0.49 19 1 -0.01 0.00 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 20 1 0.00 -0.02 0.02 0.00 -0.03 0.00 0.00 0.02 0.00 21 1 0.02 0.00 0.00 0.01 -0.01 -0.16 0.03 0.05 0.00 22 1 0.01 -0.02 0.00 0.14 -0.05 -0.07 -0.01 0.01 -0.01 23 1 -0.40 0.06 -0.08 0.25 -0.03 0.05 0.03 -0.02 0.01 24 1 0.26 0.38 0.11 -0.14 -0.22 -0.07 -0.15 -0.10 0.00 25 1 0.23 -0.36 -0.02 -0.12 0.22 0.02 -0.13 0.10 -0.04 26 1 -0.23 -0.09 0.07 0.14 0.05 -0.05 -0.04 -0.01 0.09 27 1 0.05 -0.19 -0.15 -0.02 0.10 0.09 -0.05 0.00 0.09 28 1 0.05 0.11 0.03 -0.02 -0.07 -0.02 -0.11 0.05 0.04 29 1 0.13 0.05 0.09 -0.14 -0.04 -0.05 0.01 0.02 0.04 30 1 -0.22 -0.02 0.09 0.12 -0.01 -0.04 -0.08 -0.02 0.05 31 1 -0.02 -0.12 -0.19 -0.02 0.04 0.17 -0.02 -0.06 -0.02 32 1 0.02 0.10 0.02 0.00 -0.10 0.01 0.00 0.02 -0.01 33 1 -0.02 -0.08 -0.11 0.02 0.07 0.14 0.02 -0.03 -0.04 34 1 -0.06 -0.10 0.11 0.03 0.09 -0.07 0.00 -0.03 0.01 35 8 0.01 0.02 0.01 -0.01 0.01 0.01 0.11 0.08 -0.07 36 6 0.01 0.05 0.07 0.03 0.14 0.20 -0.04 0.07 -0.05 37 6 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 0.01 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 39 8 0.02 -0.01 -0.01 -0.01 -0.04 -0.01 0.14 0.02 -0.10 40 1 0.06 0.10 0.08 0.16 0.30 0.20 -0.08 0.14 -0.07 41 1 -0.06 -0.02 -0.01 -0.14 -0.12 0.00 0.06 -0.11 0.03 42 6 0.01 0.01 -0.04 0.02 0.02 -0.10 -0.01 0.01 0.02 43 6 0.02 0.01 -0.02 0.06 0.02 -0.05 -0.02 0.01 0.01 44 6 -0.01 0.00 -0.04 -0.03 -0.01 -0.10 -0.01 0.02 0.02 45 6 0.01 0.00 0.01 0.03 0.00 0.04 -0.01 0.00 -0.01 46 1 0.04 0.02 -0.02 0.12 0.05 -0.05 -0.04 0.01 0.01 47 6 -0.03 -0.01 -0.01 -0.08 -0.03 -0.02 0.01 0.00 0.00 48 1 -0.02 -0.01 -0.05 -0.05 -0.05 -0.15 -0.01 0.03 0.02 49 6 -0.02 0.00 0.01 -0.05 -0.01 0.04 0.01 -0.02 -0.01 50 1 0.02 0.00 0.03 0.07 0.01 0.10 -0.02 0.00 -0.02 51 1 -0.06 -0.01 -0.01 -0.15 -0.06 -0.02 0.02 0.00 0.00 52 1 -0.03 -0.01 0.03 -0.07 -0.02 0.09 0.03 -0.05 -0.02 53 1 -0.04 0.04 0.14 -0.09 0.09 0.39 -0.04 0.07 -0.04 22 23 24 A A A Frequencies -- 287.1181 290.2189 302.6484 Red. masses -- 2.6534 3.2829 2.7147 Frc consts -- 0.1289 0.1629 0.1465 IR Inten -- 1.1677 12.1703 5.0089 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.01 0.05 0.00 -0.02 -0.04 -0.05 0.05 2 8 0.07 0.05 -0.03 0.01 -0.07 0.09 -0.03 -0.03 0.00 3 6 0.02 0.07 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.01 4 8 0.01 0.06 0.07 -0.01 -0.01 -0.04 0.00 -0.04 -0.04 5 6 -0.01 0.03 -0.04 -0.01 0.04 -0.06 0.01 -0.01 0.00 6 8 0.01 -0.07 0.02 0.01 -0.06 0.00 0.01 0.03 -0.02 7 6 -0.04 0.04 -0.04 -0.05 0.05 -0.06 0.01 -0.02 0.00 8 8 -0.01 -0.04 0.01 0.00 -0.06 0.00 0.01 0.00 -0.01 9 6 0.01 0.06 -0.05 -0.01 0.04 -0.12 -0.03 -0.01 0.03 10 8 0.08 0.01 -0.06 -0.11 0.13 0.09 -0.01 -0.03 -0.01 11 6 0.02 0.01 0.00 -0.04 -0.07 0.02 0.02 0.00 -0.01 12 6 -0.04 -0.08 -0.04 0.13 0.10 0.02 0.02 0.04 0.01 13 6 0.01 0.02 0.00 0.02 -0.02 0.03 -0.01 -0.01 -0.01 14 6 -0.01 -0.06 0.01 0.00 -0.05 0.01 0.01 0.02 -0.01 15 6 -0.12 -0.06 0.06 -0.09 -0.06 0.04 0.06 0.03 -0.02 16 6 -0.02 -0.08 0.00 -0.01 -0.04 0.03 0.02 0.06 0.02 17 1 0.09 0.04 0.04 0.02 0.10 -0.08 -0.04 -0.14 0.09 18 1 0.05 0.09 0.04 0.13 -0.07 -0.09 -0.07 0.01 0.11 19 1 0.05 0.05 -0.09 0.04 0.04 -0.14 0.00 -0.01 0.02 20 1 -0.03 0.06 -0.04 -0.03 0.07 -0.05 0.02 0.00 -0.01 21 1 0.04 0.11 -0.05 -0.10 0.01 -0.33 -0.01 -0.03 0.12 22 1 0.02 0.07 -0.05 0.23 0.03 -0.13 -0.11 0.02 0.03 23 1 0.30 0.00 0.04 -0.21 -0.10 0.06 -0.06 0.00 -0.02 24 1 -0.10 -0.19 -0.07 0.00 0.00 0.05 0.06 0.06 0.01 25 1 -0.10 0.25 0.06 0.02 -0.20 -0.10 0.05 -0.08 0.00 26 1 0.05 0.03 -0.23 0.11 0.02 0.18 0.00 -0.01 0.09 27 1 -0.05 -0.05 0.19 0.10 0.16 -0.22 0.02 0.04 -0.08 28 1 -0.17 -0.31 -0.11 0.32 0.27 0.11 0.08 0.12 0.04 29 1 -0.09 0.06 0.09 -0.08 0.03 0.06 0.03 -0.02 -0.04 30 1 -0.24 -0.07 0.14 -0.18 -0.06 0.09 0.12 0.02 -0.05 31 1 -0.13 -0.17 0.04 -0.10 -0.15 0.03 0.06 0.09 0.01 32 1 -0.02 -0.05 0.00 0.01 -0.05 0.04 0.03 0.02 0.02 33 1 -0.05 -0.10 -0.04 -0.02 -0.04 0.04 0.05 0.10 0.08 34 1 0.00 -0.12 0.04 -0.02 -0.04 0.03 -0.01 0.12 -0.03 35 8 -0.01 0.01 0.07 0.09 0.09 0.00 0.01 0.03 0.01 36 6 0.02 -0.07 0.00 -0.02 0.01 -0.05 0.00 -0.02 0.04 37 6 -0.03 0.09 -0.02 -0.01 0.03 -0.01 -0.11 0.23 -0.03 38 6 -0.03 0.05 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 39 8 0.00 -0.02 -0.02 0.02 -0.06 0.00 0.01 -0.01 -0.01 40 1 0.06 -0.22 0.04 -0.04 -0.04 -0.05 0.10 -0.24 0.11 41 1 -0.09 0.27 -0.06 0.01 0.07 -0.01 -0.24 0.56 -0.11 42 6 0.00 -0.02 0.01 0.00 -0.01 0.02 0.00 -0.02 0.01 43 6 0.01 -0.04 0.01 -0.01 -0.02 0.01 0.03 -0.11 0.00 44 6 0.02 -0.04 0.01 0.00 -0.01 0.02 0.05 -0.12 0.01 45 6 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.05 -0.01 46 1 0.00 -0.06 0.01 -0.03 -0.02 0.01 0.04 -0.15 0.00 47 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 48 1 0.03 -0.04 0.02 0.00 0.00 0.03 0.08 -0.17 0.01 49 6 -0.02 0.05 -0.01 0.00 0.01 -0.01 -0.05 0.12 -0.01 50 1 0.00 -0.02 -0.01 -0.02 0.01 -0.02 0.02 -0.07 -0.01 51 1 0.01 0.02 0.00 0.03 0.01 0.00 0.00 0.02 0.00 52 1 -0.04 0.11 -0.01 0.00 0.03 -0.02 -0.12 0.29 -0.01 53 1 0.02 -0.01 -0.07 -0.02 0.06 -0.11 -0.03 0.08 -0.04 25 26 27 A A A Frequencies -- 321.0537 333.3477 344.2925 Red. masses -- 4.0145 4.3669 3.2840 Frc consts -- 0.2438 0.2859 0.2294 IR Inten -- 40.0585 35.3346 5.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.05 -0.05 -0.04 -0.06 -0.06 -0.02 0.08 2 8 0.04 0.07 -0.04 -0.04 0.01 -0.06 -0.04 -0.01 0.00 3 6 0.03 0.00 0.05 0.00 -0.07 0.01 -0.05 0.01 -0.02 4 8 0.03 0.03 0.07 0.01 -0.05 0.01 -0.03 0.00 0.02 5 6 -0.01 0.01 -0.04 -0.04 0.07 -0.01 -0.07 0.08 0.00 6 8 -0.03 0.07 -0.14 0.02 -0.08 0.14 -0.06 0.04 -0.05 7 6 0.03 -0.07 -0.03 -0.08 0.10 -0.01 -0.02 0.05 0.00 8 8 0.05 -0.13 -0.05 -0.01 0.04 0.05 0.09 -0.12 0.01 9 6 -0.03 -0.05 0.05 -0.01 0.04 -0.09 -0.05 0.02 -0.05 10 8 -0.03 -0.05 0.07 0.05 -0.08 -0.04 0.01 -0.03 -0.08 11 6 -0.05 0.05 0.01 0.02 0.07 -0.01 0.15 -0.06 0.03 12 6 -0.09 -0.07 0.02 -0.05 -0.01 0.01 0.09 0.01 -0.11 13 6 0.01 0.03 0.01 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 14 6 0.00 -0.01 -0.05 0.03 -0.02 0.06 0.01 -0.02 -0.01 15 6 -0.01 -0.02 -0.07 0.12 -0.01 0.04 0.03 -0.04 -0.05 16 6 -0.01 0.05 0.16 0.09 0.11 -0.13 0.02 0.08 0.09 17 1 0.04 0.12 -0.08 -0.05 0.00 -0.08 -0.04 -0.16 0.15 18 1 0.00 -0.03 -0.11 -0.10 -0.09 -0.10 -0.09 0.09 0.18 19 1 -0.07 0.01 0.04 0.08 0.09 -0.12 -0.07 0.09 0.01 20 1 0.05 -0.04 -0.03 -0.05 0.12 0.02 0.06 0.13 0.05 21 1 -0.02 -0.10 0.13 0.00 0.14 -0.20 -0.03 0.07 -0.06 22 1 -0.07 0.04 0.04 0.07 -0.02 -0.09 -0.06 -0.01 -0.05 23 1 -0.01 0.08 -0.02 0.01 0.12 -0.10 0.18 -0.09 0.07 24 1 -0.11 0.02 0.05 0.06 0.15 0.03 0.26 -0.02 -0.11 25 1 -0.09 0.13 -0.01 0.04 0.05 0.08 0.20 -0.14 0.17 26 1 -0.11 -0.03 -0.08 -0.07 -0.02 0.02 0.08 0.05 -0.18 27 1 -0.05 -0.15 0.19 -0.03 -0.05 0.05 0.05 0.08 -0.25 28 1 -0.23 -0.17 -0.04 -0.11 0.00 0.00 0.27 -0.07 -0.07 29 1 -0.07 -0.11 -0.11 0.22 -0.03 0.08 0.06 -0.12 -0.04 30 1 0.05 0.03 -0.15 0.14 -0.06 0.08 0.02 0.01 -0.10 31 1 -0.01 -0.02 -0.03 0.15 0.10 -0.04 0.04 -0.04 -0.11 32 1 0.15 -0.13 0.25 -0.09 0.28 -0.23 0.12 0.02 0.14 33 1 -0.05 0.16 0.41 0.33 0.08 -0.25 0.08 0.15 0.24 34 1 -0.16 0.21 0.08 0.10 0.13 -0.16 -0.12 0.20 0.05 35 8 0.14 0.14 -0.02 0.12 0.12 0.04 -0.01 0.03 0.11 36 6 -0.03 0.08 -0.06 0.00 0.02 -0.03 0.03 -0.07 0.01 37 6 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.04 -0.08 0.01 38 6 0.03 0.00 0.03 -0.04 0.00 0.04 -0.08 0.06 0.00 39 8 -0.01 -0.14 0.04 -0.12 -0.19 0.08 -0.03 0.06 0.00 40 1 -0.07 0.11 -0.07 -0.01 0.02 -0.03 0.04 -0.09 0.01 41 1 0.04 -0.04 0.01 0.03 -0.03 0.00 0.04 -0.09 0.01 42 6 -0.01 0.00 0.02 -0.01 -0.02 0.02 0.01 -0.02 -0.01 43 6 -0.02 -0.01 0.01 -0.02 0.00 0.01 0.00 0.02 0.00 44 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.03 -0.01 45 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.02 0.00 46 1 -0.04 -0.02 0.01 -0.04 0.00 0.01 0.00 0.03 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.00 -0.01 0.02 -0.02 0.02 0.02 -0.03 0.05 -0.01 49 6 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.03 0.00 50 1 -0.02 -0.02 -0.02 -0.04 0.03 -0.02 -0.01 0.04 0.01 51 1 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 52 1 0.00 -0.01 -0.02 0.01 -0.03 -0.02 0.03 -0.08 0.01 53 1 -0.07 0.13 -0.08 -0.04 0.08 -0.05 0.02 -0.06 -0.01 28 29 30 A A A Frequencies -- 365.6706 385.6155 395.3370 Red. masses -- 3.2854 6.1895 3.3933 Frc consts -- 0.2588 0.5423 0.3125 IR Inten -- 26.4560 33.7167 32.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.02 0.07 0.04 -0.02 0.13 0.02 0.05 2 8 -0.02 0.07 0.05 0.02 -0.07 0.08 0.14 0.00 0.01 3 6 -0.03 0.05 0.02 0.01 0.08 -0.08 0.03 0.05 -0.03 4 8 0.00 0.08 0.08 -0.03 0.04 -0.11 0.04 0.05 -0.01 5 6 0.01 -0.04 0.00 -0.07 0.05 0.08 -0.07 0.02 -0.01 6 8 0.01 -0.03 0.04 -0.09 0.09 0.06 -0.07 -0.01 0.02 7 6 -0.01 -0.07 0.01 0.07 0.05 0.15 -0.09 -0.05 0.01 8 8 -0.07 0.03 0.00 0.14 -0.02 0.12 -0.06 -0.11 0.04 9 6 -0.01 -0.06 0.03 0.08 0.04 0.06 -0.07 -0.04 -0.02 10 8 -0.07 0.02 0.04 0.11 0.06 -0.14 -0.07 0.02 0.01 11 6 0.08 -0.12 0.06 -0.05 -0.03 -0.05 -0.08 0.03 -0.02 12 6 0.05 -0.06 -0.14 0.00 0.06 0.04 0.02 -0.02 0.09 13 6 -0.01 0.05 0.07 0.00 0.00 -0.03 0.08 0.00 0.01 14 6 -0.02 0.00 0.02 0.01 0.03 0.07 -0.06 -0.05 0.05 15 6 0.07 0.02 0.01 -0.03 -0.04 -0.07 0.13 -0.05 -0.02 16 6 0.00 0.05 -0.07 0.01 -0.01 0.05 -0.02 0.12 -0.05 17 1 -0.05 0.08 0.01 0.04 0.07 -0.04 0.15 -0.04 0.09 18 1 -0.01 0.05 0.00 0.19 0.04 -0.03 0.15 0.10 0.11 19 1 0.02 -0.02 0.02 -0.13 0.06 0.17 -0.06 0.04 0.01 20 1 -0.05 -0.12 0.00 0.14 0.09 0.24 -0.08 -0.04 0.03 21 1 -0.04 -0.11 0.02 0.11 0.09 0.10 -0.08 -0.04 -0.10 22 1 0.00 -0.05 0.03 -0.04 -0.09 0.08 0.01 -0.06 -0.03 23 1 0.12 -0.23 0.24 -0.06 -0.07 0.01 -0.11 0.05 -0.05 24 1 0.13 -0.20 -0.12 -0.10 -0.09 -0.05 -0.20 -0.02 0.11 25 1 0.10 -0.16 0.06 -0.07 -0.01 -0.15 -0.13 0.11 -0.17 26 1 -0.03 0.06 -0.38 0.06 0.01 0.16 0.04 -0.05 0.15 27 1 0.06 -0.07 -0.19 -0.02 0.11 0.01 0.04 -0.04 0.16 28 1 0.21 -0.30 -0.14 -0.02 0.18 0.05 -0.08 0.05 0.07 29 1 0.10 -0.02 0.02 0.03 -0.17 -0.06 0.24 -0.23 0.02 30 1 0.15 -0.03 0.03 -0.14 0.11 -0.17 0.24 -0.06 -0.06 31 1 0.09 0.13 0.01 -0.03 -0.15 -0.20 0.18 0.15 -0.13 32 1 -0.10 0.12 -0.12 0.04 -0.03 0.07 -0.13 0.22 -0.11 33 1 0.10 0.03 -0.13 -0.03 -0.01 0.06 0.23 0.15 -0.06 34 1 0.03 0.05 -0.09 0.01 -0.03 0.07 -0.08 0.22 -0.13 35 8 -0.02 -0.01 -0.03 -0.12 -0.11 0.01 -0.03 -0.04 0.00 36 6 -0.05 0.11 -0.07 -0.06 0.12 -0.09 0.01 -0.06 0.03 37 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.01 0.01 38 6 0.00 -0.02 -0.02 -0.05 0.00 -0.06 -0.02 0.03 -0.07 39 8 0.10 -0.11 -0.08 -0.03 -0.31 -0.08 -0.01 0.06 -0.07 40 1 -0.10 0.14 -0.08 -0.11 0.17 -0.12 0.03 -0.09 0.04 41 1 0.03 -0.01 0.00 0.06 -0.04 0.00 -0.02 0.01 0.00 42 6 -0.01 0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 43 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.01 44 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 45 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 46 1 0.00 -0.02 0.01 -0.01 -0.05 0.01 0.03 -0.01 -0.01 47 6 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 48 1 0.01 -0.03 0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 49 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.01 50 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 0.03 0.01 51 1 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 52 1 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.00 0.00 0.01 53 1 -0.03 0.09 -0.06 0.00 0.04 -0.07 0.03 -0.07 0.03 31 32 33 A A A Frequencies -- 409.4413 416.8669 427.9582 Red. masses -- 4.2493 3.0674 3.3361 Frc consts -- 0.4197 0.3141 0.3600 IR Inten -- 33.3392 8.4005 15.9535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.02 -0.02 -0.02 -0.08 -0.02 -0.01 2 8 -0.01 -0.01 0.14 0.02 -0.01 -0.07 -0.04 0.08 0.02 3 6 0.02 0.06 -0.05 -0.01 0.00 0.02 0.03 -0.08 -0.01 4 8 0.00 0.09 -0.12 -0.02 -0.03 0.05 0.08 -0.01 0.01 5 6 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.04 -0.01 6 8 0.03 -0.02 0.01 -0.02 -0.02 0.00 0.00 0.13 0.04 7 6 0.04 -0.09 0.01 -0.01 0.02 0.00 -0.05 0.10 0.00 8 8 -0.04 0.03 -0.01 0.00 -0.01 -0.01 0.06 -0.05 0.10 9 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.05 0.04 -0.09 10 8 0.02 -0.02 -0.07 -0.01 0.02 0.02 -0.04 -0.01 0.03 11 6 -0.03 -0.10 -0.05 0.02 0.05 0.02 -0.04 -0.04 0.02 12 6 -0.02 0.03 -0.03 0.02 0.00 0.02 -0.01 -0.07 -0.02 13 6 0.01 0.08 0.00 -0.01 -0.05 -0.01 0.05 0.07 0.05 14 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.02 0.07 0.10 15 6 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.03 -0.01 -0.09 16 6 -0.01 -0.01 -0.02 0.00 0.02 0.01 0.02 -0.05 -0.01 17 1 -0.04 0.02 0.05 0.05 -0.01 -0.01 -0.14 -0.04 -0.03 18 1 0.11 0.10 0.08 -0.02 -0.02 -0.02 -0.12 -0.05 -0.03 19 1 0.06 0.05 0.06 -0.02 0.00 -0.02 -0.06 -0.06 -0.09 20 1 -0.01 -0.15 -0.01 0.00 0.03 0.01 0.00 0.17 -0.01 21 1 0.05 -0.11 0.24 0.00 0.02 -0.04 -0.08 0.10 -0.25 22 1 -0.17 -0.01 0.07 0.04 0.02 -0.02 0.11 -0.03 -0.09 23 1 -0.06 -0.25 0.19 0.04 0.13 -0.11 -0.09 -0.12 0.14 24 1 -0.08 -0.25 -0.16 0.04 0.12 0.07 -0.09 -0.11 0.01 25 1 -0.03 -0.13 -0.24 0.02 0.07 0.13 -0.05 -0.05 -0.14 26 1 -0.07 0.04 -0.06 0.07 -0.02 0.06 -0.15 0.00 -0.17 27 1 -0.01 -0.01 -0.02 -0.01 0.05 0.00 0.06 -0.21 0.05 28 1 -0.03 0.01 -0.03 0.03 0.04 0.03 -0.05 -0.21 -0.05 29 1 -0.02 0.03 0.00 0.01 0.01 0.02 0.02 -0.22 -0.09 30 1 0.01 0.00 0.01 0.03 -0.04 0.04 -0.13 0.19 -0.26 31 1 -0.01 0.02 0.03 0.02 0.02 0.02 -0.03 -0.15 -0.23 32 1 -0.04 -0.01 -0.03 0.02 0.02 0.01 -0.08 -0.06 -0.06 33 1 -0.02 -0.02 -0.04 0.04 0.03 0.03 -0.06 -0.10 -0.10 34 1 0.03 -0.03 -0.02 -0.04 0.05 0.00 0.17 -0.15 0.00 35 8 0.14 0.11 0.00 -0.06 -0.04 0.02 0.03 -0.07 -0.12 36 6 0.07 -0.10 0.07 -0.02 0.06 -0.04 0.01 -0.04 0.04 37 6 0.03 -0.04 0.00 0.01 -0.02 -0.01 -0.02 0.02 0.01 38 6 -0.01 0.03 -0.05 -0.01 0.00 0.02 0.07 -0.06 -0.02 39 8 -0.19 -0.01 0.04 0.07 0.00 -0.03 -0.03 0.04 0.02 40 1 0.14 -0.12 0.09 -0.04 0.10 -0.05 0.01 0.00 0.04 41 1 -0.01 0.02 -0.01 0.03 -0.02 -0.01 -0.03 0.01 0.01 42 6 0.01 -0.03 0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 43 6 -0.06 0.11 0.00 -0.08 0.18 0.01 -0.01 0.03 0.00 44 6 0.03 -0.08 0.01 0.08 -0.17 0.01 0.03 -0.05 0.00 45 6 0.02 -0.08 -0.01 0.07 -0.16 -0.01 0.03 -0.05 0.00 46 1 -0.13 0.26 0.00 -0.19 0.41 0.01 -0.02 0.07 0.00 47 6 -0.06 0.11 0.01 -0.06 0.18 0.01 -0.01 0.02 0.00 48 1 0.08 -0.18 0.01 0.17 -0.39 0.00 0.05 -0.11 -0.01 49 6 0.00 -0.04 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 50 1 0.06 -0.17 -0.01 0.14 -0.35 -0.02 0.05 -0.10 0.00 51 1 -0.11 0.25 0.01 -0.14 0.38 0.01 -0.02 0.05 0.00 52 1 0.02 -0.09 -0.01 0.02 -0.03 -0.01 -0.02 0.05 0.01 53 1 0.00 -0.02 0.06 -0.01 0.03 -0.02 0.03 -0.09 0.07 34 35 36 A A A Frequencies -- 445.2525 454.8505 472.7941 Red. masses -- 3.0728 4.4742 5.8760 Frc consts -- 0.3589 0.5454 0.7739 IR Inten -- 1.7639 28.4931 139.3383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 0.00 0.00 -0.03 0.00 -0.06 2 8 0.05 -0.03 -0.09 0.00 0.00 0.01 -0.01 0.06 -0.13 3 6 -0.03 0.06 -0.03 0.00 -0.01 0.00 -0.01 0.01 -0.06 4 8 -0.06 -0.01 0.07 0.01 0.00 -0.01 -0.03 -0.04 0.09 5 6 0.09 0.03 -0.05 0.00 -0.01 0.00 -0.08 -0.04 0.07 6 8 0.10 0.09 0.02 0.00 0.01 0.00 -0.08 -0.06 0.05 7 6 0.02 -0.08 -0.03 -0.01 0.01 0.00 0.08 0.03 0.12 8 8 -0.03 0.01 0.06 0.00 -0.02 0.00 0.08 0.07 -0.01 9 6 -0.07 -0.09 0.01 -0.01 0.00 -0.02 0.07 0.04 0.08 10 8 -0.09 -0.02 -0.03 0.00 0.00 0.01 -0.04 0.20 0.01 11 6 0.01 0.05 0.06 0.00 0.00 -0.01 -0.02 0.03 0.13 12 6 0.06 0.00 0.02 0.00 0.00 0.00 0.07 -0.05 0.00 13 6 -0.03 -0.09 0.01 0.01 0.01 0.00 -0.03 -0.07 0.07 14 6 0.03 0.09 0.08 -0.01 0.00 0.00 0.00 -0.03 -0.06 15 6 -0.05 0.03 -0.08 0.01 0.00 -0.01 0.01 0.01 0.04 16 6 0.01 -0.07 -0.04 -0.01 0.00 0.00 0.00 0.02 0.04 17 1 0.11 -0.14 0.13 0.00 0.00 0.00 -0.01 -0.01 -0.05 18 1 0.01 0.15 0.16 0.00 -0.01 -0.01 -0.11 0.00 -0.06 19 1 0.11 0.08 0.00 -0.01 -0.03 -0.01 -0.07 0.01 0.15 20 1 -0.02 -0.12 -0.07 -0.01 0.02 -0.01 0.12 0.04 0.19 21 1 -0.07 -0.17 0.10 -0.01 0.03 -0.06 0.03 -0.02 0.06 22 1 -0.14 -0.04 0.00 0.04 -0.01 -0.02 0.05 -0.05 0.09 23 1 0.06 0.17 -0.13 -0.01 -0.01 0.01 0.01 0.13 -0.04 24 1 0.04 0.15 0.15 -0.01 -0.01 -0.01 -0.01 0.12 0.23 25 1 0.01 0.09 0.23 0.00 -0.01 -0.03 -0.04 0.07 0.25 26 1 0.17 -0.02 0.08 -0.01 0.00 -0.01 0.08 -0.01 -0.08 27 1 0.00 0.13 -0.07 0.00 -0.02 0.01 0.03 0.01 -0.09 28 1 0.15 0.04 0.05 -0.01 -0.01 0.00 0.21 -0.15 0.02 29 1 -0.04 -0.13 -0.09 0.02 -0.02 0.00 -0.01 0.14 0.05 30 1 -0.14 0.20 -0.22 0.01 0.01 -0.01 0.03 -0.10 0.14 31 1 -0.06 -0.10 -0.16 0.01 0.01 -0.02 0.01 0.05 0.11 32 1 -0.12 -0.10 -0.11 -0.01 0.00 0.00 0.13 0.02 0.11 33 1 -0.11 -0.14 -0.16 -0.01 0.00 0.00 0.00 0.06 0.11 34 1 0.25 -0.22 -0.03 0.00 0.00 0.00 -0.15 0.08 0.07 35 8 0.01 0.03 0.03 -0.05 -0.03 0.01 0.16 -0.01 -0.16 36 6 0.01 0.00 0.00 0.29 0.15 0.01 0.10 -0.13 0.08 37 6 0.01 -0.01 0.00 0.22 0.09 -0.07 0.04 0.00 0.02 38 6 -0.01 0.06 -0.05 0.02 -0.02 0.01 -0.06 -0.05 -0.18 39 8 -0.06 -0.06 -0.03 0.03 0.03 0.00 -0.14 -0.02 -0.15 40 1 0.03 -0.04 0.01 0.48 0.17 0.05 0.10 -0.08 0.08 41 1 0.00 0.02 -0.01 0.26 0.21 -0.08 0.04 -0.03 0.03 42 6 0.01 -0.02 0.00 0.03 -0.03 0.12 -0.01 0.06 0.01 43 6 0.00 0.00 0.00 -0.11 -0.06 -0.01 0.00 -0.01 -0.01 44 6 -0.01 0.01 0.00 -0.11 -0.02 0.14 -0.01 -0.01 0.01 45 6 -0.01 0.02 0.00 -0.12 -0.02 -0.11 0.00 -0.03 -0.02 46 1 -0.02 0.01 0.00 -0.26 -0.14 0.00 0.00 -0.07 -0.01 47 6 -0.01 0.01 0.00 -0.07 -0.03 0.03 -0.01 -0.03 0.01 48 1 -0.02 0.04 0.01 -0.12 0.01 0.14 0.01 -0.06 0.00 49 6 0.00 -0.02 0.00 -0.13 -0.08 -0.12 -0.04 0.02 -0.01 50 1 -0.02 0.04 0.00 -0.14 0.01 -0.11 0.03 -0.07 0.00 51 1 -0.01 0.02 0.00 0.07 0.04 0.02 0.03 -0.07 0.00 52 1 0.01 -0.05 -0.01 -0.10 -0.11 -0.16 -0.06 0.05 -0.02 53 1 -0.01 0.03 -0.01 0.20 0.12 0.16 0.12 -0.19 0.12 37 38 39 A A A Frequencies -- 490.0287 502.8729 524.5447 Red. masses -- 2.7900 3.5973 3.6722 Frc consts -- 0.3947 0.5360 0.5953 IR Inten -- 3.9793 8.1770 30.1469 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.02 0.04 -0.01 -0.02 -0.01 -0.01 2 8 0.00 -0.04 0.02 -0.05 -0.07 0.03 -0.01 0.03 -0.02 3 6 -0.01 0.03 0.03 0.01 0.02 0.08 0.00 -0.01 -0.01 4 8 -0.04 0.01 0.02 -0.06 -0.02 0.09 0.01 -0.01 -0.04 5 6 0.01 0.01 -0.02 0.00 -0.04 -0.04 -0.04 0.04 0.00 6 8 0.01 0.02 -0.01 -0.02 0.08 -0.03 -0.06 0.13 -0.12 7 6 -0.02 -0.02 -0.03 -0.03 -0.04 -0.03 0.00 -0.02 -0.01 8 8 -0.03 -0.03 0.01 -0.04 -0.07 0.06 -0.12 0.16 -0.01 9 6 0.01 0.00 0.00 0.10 0.07 0.05 0.01 -0.02 0.03 10 8 0.03 -0.02 0.00 0.10 0.06 0.09 -0.01 0.00 0.01 11 6 0.03 0.00 -0.02 0.06 0.00 -0.05 -0.02 0.00 0.03 12 6 -0.04 0.05 -0.02 -0.11 0.10 -0.05 0.03 -0.03 0.01 13 6 -0.05 -0.01 -0.03 -0.11 -0.01 -0.07 0.03 0.00 0.02 14 6 -0.01 -0.01 0.03 -0.03 -0.02 0.10 0.11 -0.10 0.06 15 6 0.01 -0.03 0.00 0.02 -0.08 0.00 -0.03 -0.22 0.08 16 6 -0.01 0.00 -0.02 -0.01 0.02 -0.02 0.22 0.01 0.00 17 1 0.05 0.06 0.01 0.05 0.20 -0.08 -0.03 -0.03 0.00 18 1 0.06 0.02 0.00 0.07 -0.09 -0.12 -0.05 0.00 0.00 19 1 0.01 0.00 -0.02 -0.06 -0.07 -0.01 -0.14 0.01 0.07 20 1 -0.04 -0.05 -0.04 -0.07 -0.08 -0.07 -0.05 -0.11 0.00 21 1 0.03 0.01 0.02 0.11 0.09 0.07 0.02 -0.06 0.10 22 1 0.00 0.04 -0.01 0.11 0.17 0.04 -0.05 0.03 0.03 23 1 0.07 0.01 -0.03 0.16 0.01 -0.05 -0.05 0.00 0.02 24 1 0.09 0.02 -0.09 0.21 0.06 -0.22 -0.06 -0.01 0.07 25 1 0.05 -0.02 0.08 0.11 -0.06 0.19 -0.03 0.01 -0.04 26 1 0.02 0.02 0.04 -0.02 0.06 0.04 0.00 -0.01 -0.03 27 1 -0.07 0.11 -0.04 -0.15 0.19 -0.07 0.04 -0.06 0.01 28 1 -0.03 0.10 -0.01 -0.12 0.19 -0.04 0.05 -0.07 0.01 29 1 0.03 -0.09 0.00 0.07 -0.27 0.00 -0.16 -0.15 0.02 30 1 0.01 0.01 -0.04 0.02 0.03 -0.11 -0.18 -0.09 0.01 31 1 0.01 -0.02 -0.04 0.04 -0.08 -0.10 -0.09 -0.50 0.17 32 1 -0.06 0.04 -0.05 -0.16 0.08 -0.10 0.12 0.15 -0.06 33 1 0.03 -0.01 -0.06 0.12 0.01 -0.07 0.49 0.03 -0.03 34 1 0.02 -0.01 -0.02 0.05 0.04 -0.08 0.14 0.10 -0.05 35 8 0.03 0.01 -0.02 0.06 -0.02 -0.10 -0.02 0.00 0.03 36 6 0.04 -0.03 -0.01 0.01 -0.03 0.03 0.00 0.01 -0.01 37 6 0.05 -0.03 0.05 -0.03 0.03 -0.02 0.01 0.00 0.00 38 6 0.01 0.02 0.02 0.02 -0.04 -0.05 -0.01 0.01 0.00 39 8 0.00 0.02 0.04 0.00 0.03 -0.05 0.00 0.01 -0.01 40 1 -0.11 0.16 -0.08 0.08 -0.07 0.06 0.00 0.00 -0.01 41 1 0.21 -0.33 0.13 -0.11 0.16 -0.06 0.02 -0.01 0.00 42 6 -0.08 0.24 0.01 0.03 -0.10 0.00 0.00 0.01 0.00 43 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 44 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.04 -0.12 -0.02 -0.02 0.05 0.01 0.00 0.00 0.00 46 1 0.05 -0.19 -0.02 -0.02 0.07 0.01 0.00 -0.01 0.00 47 6 0.02 -0.10 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 48 1 0.08 -0.27 -0.04 -0.03 0.12 0.03 0.00 -0.01 0.00 49 6 -0.09 0.14 -0.01 0.04 -0.06 0.01 -0.01 0.01 0.00 50 1 0.15 -0.35 -0.01 -0.07 0.16 0.00 0.00 0.00 0.00 51 1 0.14 -0.32 -0.01 -0.06 0.14 0.01 0.01 -0.01 0.00 52 1 -0.14 0.25 -0.01 0.06 -0.10 0.00 -0.01 0.02 0.00 53 1 0.15 -0.17 0.03 -0.04 0.01 0.05 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 549.6634 569.5435 582.5715 Red. masses -- 4.6078 3.4991 4.6875 Frc consts -- 0.8202 0.6687 0.9373 IR Inten -- 28.6098 9.2184 6.2317 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.03 -0.04 -0.03 -0.02 -0.10 -0.08 -0.03 2 8 0.03 -0.08 0.11 -0.03 0.02 -0.01 -0.07 0.02 0.00 3 6 -0.01 -0.05 0.01 0.01 -0.03 0.02 0.03 -0.07 0.03 4 8 0.07 0.00 0.22 0.02 -0.03 -0.04 0.08 -0.07 -0.03 5 6 -0.05 0.07 0.01 0.01 0.01 -0.03 0.00 0.07 -0.08 6 8 -0.01 -0.02 0.05 0.02 0.00 0.00 0.05 -0.01 0.02 7 6 0.01 0.05 0.04 0.01 -0.03 -0.03 0.04 -0.08 -0.05 8 8 0.04 0.10 -0.03 0.00 -0.03 0.02 -0.01 -0.05 0.03 9 6 -0.10 -0.07 -0.01 0.06 0.03 0.04 0.11 0.03 0.08 10 8 -0.13 -0.06 0.05 0.04 0.03 0.06 0.04 0.07 0.14 11 6 0.09 0.02 -0.19 -0.01 0.00 0.00 0.01 0.01 -0.06 12 6 -0.09 0.06 -0.01 0.02 -0.02 0.01 0.03 -0.04 0.03 13 6 0.04 0.07 -0.10 0.03 0.01 0.01 0.08 0.04 -0.01 14 6 0.08 0.02 -0.06 -0.02 0.01 0.03 -0.02 0.03 0.05 15 6 -0.03 0.04 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 16 6 0.11 -0.02 0.02 -0.03 0.00 0.00 -0.04 0.00 0.00 17 1 0.01 -0.03 0.00 -0.05 0.01 -0.04 -0.14 -0.02 -0.08 18 1 0.12 -0.08 0.00 -0.07 -0.07 -0.05 -0.15 -0.17 -0.10 19 1 0.00 0.11 0.01 0.04 0.05 -0.01 0.12 0.20 0.00 20 1 0.07 0.10 0.11 -0.01 -0.06 -0.03 0.00 -0.15 -0.03 21 1 -0.15 -0.11 -0.10 0.06 0.00 0.10 0.11 -0.06 0.22 22 1 -0.01 -0.15 -0.01 0.02 0.12 0.03 0.03 0.24 0.06 23 1 0.11 -0.04 -0.09 -0.04 -0.01 0.01 -0.06 -0.02 -0.01 24 1 0.16 0.01 -0.34 -0.04 -0.02 0.02 -0.05 -0.03 -0.02 25 1 0.13 -0.05 -0.15 -0.01 0.00 -0.07 0.00 0.01 -0.21 26 1 -0.11 0.00 0.11 -0.03 -0.01 -0.02 -0.08 -0.03 -0.01 27 1 -0.04 -0.04 0.16 0.04 -0.07 0.03 0.11 -0.19 0.12 28 1 -0.35 0.20 -0.06 0.00 -0.05 0.00 -0.07 -0.08 -0.01 29 1 -0.11 0.21 -0.03 0.03 -0.06 0.00 0.04 -0.08 0.00 30 1 -0.10 0.03 0.05 0.01 0.03 -0.04 0.00 0.06 -0.06 31 1 -0.06 -0.07 0.09 0.01 0.03 -0.05 0.01 0.06 -0.08 32 1 0.21 -0.06 0.08 -0.07 0.00 -0.03 -0.11 -0.01 -0.05 33 1 0.03 -0.02 0.05 -0.04 -0.01 -0.03 -0.07 -0.03 -0.05 34 1 0.06 -0.04 0.06 0.02 -0.02 -0.01 0.05 -0.05 -0.02 35 8 0.00 -0.01 -0.01 -0.04 0.05 0.06 -0.07 0.06 0.16 36 6 0.01 -0.02 0.01 -0.05 -0.01 -0.01 0.04 0.00 -0.02 37 6 0.02 0.00 0.04 0.06 0.05 0.26 0.01 -0.08 -0.14 38 6 -0.07 0.03 -0.09 -0.04 0.02 -0.02 -0.13 0.11 -0.09 39 8 -0.02 -0.02 -0.13 0.00 -0.01 -0.07 -0.02 0.01 -0.17 40 1 -0.04 -0.07 0.01 -0.45 -0.26 -0.07 0.27 0.05 0.03 41 1 0.01 0.00 0.04 0.03 0.07 0.25 0.04 -0.08 -0.13 42 6 0.02 0.01 0.00 0.15 0.03 0.02 -0.10 0.03 -0.01 43 6 0.01 0.01 -0.02 0.08 0.03 -0.15 -0.05 0.00 0.08 44 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 45 6 0.01 0.00 -0.01 0.02 0.03 -0.08 0.00 -0.04 0.04 46 1 0.00 0.01 -0.02 0.00 0.03 -0.14 0.02 -0.06 0.08 47 6 -0.02 0.00 0.01 -0.09 -0.02 0.04 0.05 -0.01 -0.03 48 1 -0.02 -0.01 -0.02 -0.12 -0.04 -0.17 0.09 -0.03 0.09 49 6 -0.02 -0.01 -0.01 -0.13 -0.08 -0.05 0.06 0.07 0.03 50 1 0.02 0.01 0.01 0.10 0.11 0.07 -0.01 -0.15 -0.04 51 1 -0.01 0.01 0.01 -0.06 0.05 0.04 0.07 -0.13 -0.03 52 1 -0.03 -0.01 0.00 -0.13 -0.10 -0.03 0.06 0.07 0.02 53 1 0.06 -0.04 -0.03 0.22 0.05 -0.40 -0.12 0.01 0.15 43 44 45 A A A Frequencies -- 631.4962 634.3343 675.6263 Red. masses -- 5.9153 6.4174 4.5724 Frc consts -- 1.3899 1.5214 1.2297 IR Inten -- 11.8675 0.0505 0.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 -0.04 -0.01 0.00 0.00 -0.11 0.15 0.02 2 8 -0.09 -0.06 0.04 -0.01 -0.01 0.00 -0.15 -0.07 -0.01 3 6 -0.02 0.02 -0.12 0.00 0.00 -0.01 -0.07 0.12 0.08 4 8 0.07 0.01 0.21 0.01 0.00 0.02 -0.03 0.15 0.00 5 6 0.09 -0.10 0.04 0.01 -0.02 0.01 -0.05 -0.03 0.01 6 8 0.02 0.02 -0.10 0.00 0.00 -0.01 -0.03 0.00 0.06 7 6 0.09 -0.02 0.01 0.01 0.00 0.00 -0.08 -0.02 -0.01 8 8 -0.01 0.03 0.05 0.00 0.00 0.01 -0.03 -0.07 -0.05 9 6 -0.01 0.04 -0.05 0.00 0.00 0.00 0.03 0.01 0.02 10 8 -0.06 0.24 -0.20 0.00 0.02 -0.02 0.05 -0.06 0.04 11 6 0.05 0.03 -0.17 0.00 0.00 -0.02 0.03 0.02 -0.16 12 6 0.08 -0.08 0.06 0.01 -0.01 0.01 0.19 -0.17 0.12 13 6 0.10 0.00 -0.05 0.01 0.00 0.00 0.05 -0.10 -0.04 14 6 -0.07 -0.03 0.04 -0.01 0.00 0.00 0.04 0.02 -0.01 15 6 0.03 -0.10 0.05 0.00 -0.01 0.00 -0.01 0.09 -0.03 16 6 -0.14 0.03 -0.02 -0.01 0.00 0.00 0.12 -0.02 0.01 17 1 -0.18 -0.21 0.01 -0.02 -0.02 0.00 0.01 0.24 0.02 18 1 -0.05 0.07 0.07 0.00 0.01 0.01 -0.07 0.12 -0.02 19 1 0.01 -0.14 0.08 0.00 -0.02 0.01 -0.06 -0.05 -0.01 20 1 0.01 -0.08 -0.08 0.00 -0.01 -0.01 -0.05 0.01 0.02 21 1 0.00 -0.05 0.09 0.00 0.00 0.00 0.03 0.09 -0.05 22 1 -0.17 -0.04 -0.03 -0.01 -0.01 0.00 0.10 0.03 0.02 23 1 0.03 0.05 -0.20 0.00 0.00 -0.02 0.01 0.12 -0.33 24 1 0.02 0.04 -0.12 0.00 0.00 -0.01 -0.06 0.05 0.02 25 1 0.04 0.04 -0.24 0.00 0.00 -0.02 -0.01 0.10 -0.22 26 1 0.03 -0.11 0.12 0.00 -0.01 0.01 0.28 -0.21 0.20 27 1 0.14 -0.20 0.20 0.01 -0.02 0.02 0.18 -0.13 0.13 28 1 -0.10 -0.01 0.02 -0.01 0.00 0.00 0.18 -0.12 0.13 29 1 0.09 -0.21 0.07 0.01 -0.02 0.01 -0.06 0.12 -0.06 30 1 0.09 -0.12 0.03 0.01 -0.01 0.00 -0.05 0.13 -0.06 31 1 0.05 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 32 1 -0.23 0.08 -0.06 -0.02 0.01 -0.01 0.15 -0.05 0.03 33 1 -0.04 0.03 -0.04 0.00 0.00 0.00 0.08 -0.03 0.01 34 1 -0.14 0.07 -0.06 -0.01 0.00 0.00 0.15 -0.05 0.03 35 8 0.00 0.04 0.03 0.00 0.01 0.00 0.04 -0.01 -0.05 36 6 0.00 0.02 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.01 37 6 0.00 0.00 0.00 -0.01 0.00 0.05 -0.01 0.01 0.00 38 6 0.05 -0.03 0.08 0.01 -0.01 0.01 -0.01 -0.03 0.00 39 8 0.00 -0.02 0.12 0.00 0.00 0.01 0.01 0.01 0.00 40 1 -0.02 0.00 -0.02 -0.09 -0.02 0.01 -0.02 0.04 -0.01 41 1 0.00 0.01 0.00 0.01 -0.01 0.05 0.00 -0.01 0.01 42 6 0.01 0.01 -0.01 -0.04 -0.03 0.12 0.00 0.00 0.00 43 6 -0.01 0.00 -0.03 0.12 0.05 0.28 0.00 -0.01 0.00 44 6 0.02 0.01 -0.01 -0.28 -0.12 0.07 0.00 -0.01 0.00 45 6 -0.03 -0.01 0.01 0.32 0.14 -0.10 0.00 0.00 0.00 46 1 0.01 -0.01 -0.03 -0.03 -0.02 0.28 -0.01 0.01 0.00 47 6 0.01 0.00 0.03 -0.12 -0.04 -0.33 0.00 0.00 0.00 48 1 0.02 0.00 -0.03 -0.20 -0.09 0.20 -0.01 0.01 0.00 49 6 -0.01 0.00 0.01 0.05 0.02 -0.13 0.00 -0.01 0.00 50 1 -0.02 -0.02 0.02 0.24 0.11 -0.22 -0.01 0.03 0.00 51 1 0.00 -0.01 0.03 0.03 0.03 -0.34 -0.01 0.03 0.00 52 1 0.01 0.00 -0.02 -0.12 -0.08 0.25 0.00 0.01 0.00 53 1 -0.04 0.08 -0.05 -0.01 0.00 -0.01 0.03 -0.05 0.03 46 47 48 A A A Frequencies -- 682.9658 703.0482 715.3153 Red. masses -- 4.8706 2.2266 3.5455 Frc consts -- 1.3385 0.6484 1.0689 IR Inten -- 10.1518 22.6228 80.8595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.03 2 8 -0.10 -0.03 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 3 6 0.04 0.06 0.02 0.02 -0.01 -0.02 0.09 0.02 -0.08 4 8 0.01 0.00 -0.02 0.01 -0.02 0.01 0.05 -0.09 0.03 5 6 0.06 0.23 -0.09 -0.03 0.04 0.00 -0.06 0.18 -0.01 6 8 0.04 -0.01 -0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.11 7 6 0.07 0.09 0.04 -0.01 -0.04 -0.03 -0.03 -0.09 -0.03 8 8 0.06 0.11 0.06 -0.02 -0.03 -0.03 -0.06 -0.09 -0.09 9 6 -0.01 -0.06 0.04 0.02 -0.01 -0.01 0.03 -0.03 0.02 10 8 -0.02 -0.15 0.11 0.00 0.04 -0.02 0.00 0.10 -0.02 11 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 12 6 0.04 -0.04 0.02 -0.01 0.01 -0.01 -0.03 0.02 -0.02 13 6 -0.01 -0.05 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 14 6 -0.06 -0.07 -0.05 0.01 0.00 0.00 0.01 -0.01 -0.03 15 6 0.01 -0.15 0.05 -0.01 0.03 -0.01 -0.02 0.04 -0.03 16 6 -0.21 0.04 -0.03 0.04 -0.01 0.00 0.07 -0.02 0.00 17 1 -0.03 -0.02 0.07 -0.02 -0.05 0.00 -0.10 -0.19 0.05 18 1 -0.05 0.18 0.09 0.00 0.01 0.02 -0.02 0.17 0.11 19 1 0.16 0.31 -0.08 -0.02 0.06 0.00 -0.01 0.24 0.03 20 1 0.10 0.10 0.09 -0.01 -0.08 0.02 -0.03 -0.18 0.11 21 1 -0.03 -0.08 0.01 0.04 -0.05 0.11 0.07 -0.10 0.22 22 1 0.05 -0.03 0.03 -0.07 0.08 -0.01 -0.13 0.14 0.01 23 1 0.01 0.04 -0.10 0.00 -0.01 0.02 0.01 -0.01 0.02 24 1 -0.01 0.02 0.02 0.01 0.00 -0.01 0.02 0.01 -0.01 25 1 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.05 26 1 0.07 -0.05 0.04 -0.03 0.01 -0.02 -0.08 0.03 -0.04 27 1 0.03 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 28 1 0.05 -0.03 0.03 -0.02 0.01 -0.01 -0.06 0.01 -0.03 29 1 0.08 -0.12 0.09 -0.02 0.04 -0.02 -0.04 0.11 -0.03 30 1 0.09 -0.29 0.15 -0.02 0.04 -0.02 -0.03 0.02 0.00 31 1 0.05 0.02 0.04 -0.01 0.01 0.00 -0.02 0.04 0.01 32 1 -0.18 0.07 -0.01 0.05 -0.01 0.01 0.11 -0.02 0.02 33 1 -0.15 0.07 0.02 0.03 -0.01 0.00 0.07 -0.01 0.02 34 1 -0.34 0.11 -0.03 0.04 -0.02 0.01 0.04 0.00 0.01 35 8 0.01 -0.10 -0.08 0.00 -0.01 -0.01 -0.01 -0.08 -0.05 36 6 0.01 -0.02 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 37 6 -0.01 0.04 0.00 -0.01 0.04 0.00 -0.01 0.03 0.00 38 6 0.08 0.15 -0.06 0.01 0.03 0.01 0.11 0.12 0.00 39 8 0.00 -0.03 0.02 0.01 0.00 0.04 0.03 -0.02 0.11 40 1 -0.04 0.10 -0.02 -0.06 0.12 -0.04 -0.05 0.08 -0.02 41 1 0.03 -0.07 0.02 0.05 -0.08 0.03 0.02 -0.07 0.02 42 6 0.00 0.01 0.00 -0.05 0.10 0.00 0.03 -0.05 0.01 43 6 0.01 -0.03 0.00 0.03 -0.09 0.01 0.00 0.02 0.00 44 6 0.01 -0.03 0.01 0.04 -0.09 -0.01 -0.02 0.03 0.01 45 6 -0.01 0.03 0.00 -0.07 0.13 0.01 0.03 -0.06 -0.01 46 1 0.02 -0.06 0.00 0.19 -0.45 0.00 -0.14 0.30 0.00 47 6 -0.01 0.03 0.01 -0.05 0.14 0.00 0.02 -0.06 0.00 48 1 0.02 -0.05 0.00 0.20 -0.44 -0.03 -0.14 0.28 0.02 49 6 0.01 -0.04 0.00 0.04 -0.08 0.00 -0.02 0.01 -0.01 50 1 -0.02 0.06 0.00 0.01 -0.06 -0.01 -0.07 0.19 0.00 51 1 -0.02 0.06 0.01 0.02 -0.06 -0.01 -0.07 0.17 0.01 52 1 0.03 -0.08 -0.01 0.22 -0.50 -0.01 -0.16 0.33 0.00 53 1 0.10 -0.16 0.09 0.09 -0.14 0.05 0.05 -0.08 0.05 49 50 51 A A A Frequencies -- 750.1243 757.8051 800.4788 Red. masses -- 2.4932 1.7834 3.7640 Frc consts -- 0.8266 0.6034 1.4210 IR Inten -- 25.4614 75.3661 4.9095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.02 0.01 -0.01 -0.10 0.00 2 8 -0.05 -0.01 0.00 -0.01 -0.01 0.00 0.04 0.01 0.00 3 6 0.07 0.03 -0.07 0.01 0.00 0.01 -0.04 -0.02 0.04 4 8 0.05 -0.06 0.01 0.00 0.01 0.00 -0.06 0.04 0.00 5 6 0.07 -0.02 0.06 -0.05 0.04 -0.04 0.02 0.04 0.02 6 8 0.06 0.01 -0.06 -0.05 0.00 0.07 0.04 -0.02 -0.05 7 6 -0.13 0.04 0.14 0.06 -0.02 -0.08 -0.03 0.00 0.04 8 8 -0.07 -0.06 -0.03 0.04 0.03 -0.01 -0.04 -0.02 0.02 9 6 -0.02 0.01 0.07 0.01 -0.02 -0.03 0.01 0.01 0.01 10 8 0.02 0.01 0.03 -0.01 -0.01 0.00 0.01 0.02 -0.03 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 6 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 13 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.02 0.03 0.01 14 6 0.01 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 15 6 0.00 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.02 -0.01 16 6 0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 -0.06 -0.11 0.05 0.01 0.03 0.01 0.00 0.02 -0.05 18 1 0.01 0.20 0.10 0.00 0.02 0.00 -0.04 -0.21 -0.08 19 1 0.09 0.01 0.11 -0.08 -0.01 -0.09 0.09 0.12 0.07 20 1 -0.13 0.12 0.04 0.08 -0.06 0.01 -0.05 -0.03 0.02 21 1 -0.05 0.19 -0.29 0.03 -0.13 0.18 0.01 0.04 -0.02 22 1 0.26 -0.29 0.09 -0.15 0.18 -0.05 0.01 -0.06 0.02 23 1 0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 24 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 25 1 0.00 -0.01 0.05 0.00 0.00 0.02 0.01 0.00 -0.06 26 1 -0.04 0.01 -0.02 0.02 -0.01 0.01 0.01 0.00 0.00 27 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 28 1 -0.04 0.01 -0.02 0.01 0.00 0.01 0.03 -0.01 0.01 29 1 -0.02 0.07 -0.02 0.01 -0.02 0.01 0.00 0.02 -0.01 30 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 31 1 -0.01 0.03 0.01 0.00 -0.03 0.01 0.00 0.05 -0.02 32 1 0.04 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 33 1 0.03 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.01 -0.01 34 1 0.03 -0.01 0.00 -0.04 0.01 0.01 0.03 -0.01 -0.01 35 8 -0.02 0.01 0.03 0.00 -0.03 -0.02 0.02 -0.02 -0.04 36 6 -0.02 0.02 0.00 -0.03 0.03 0.01 -0.08 -0.07 -0.01 37 6 0.02 -0.05 0.01 0.01 -0.06 0.01 -0.11 -0.01 -0.15 38 6 0.08 0.04 -0.04 0.04 -0.04 0.01 -0.07 0.06 0.01 39 8 -0.04 -0.02 -0.02 0.01 0.01 0.02 0.03 -0.02 0.03 40 1 0.07 -0.17 0.05 0.11 -0.22 0.08 0.16 0.27 -0.01 41 1 -0.08 0.18 -0.05 -0.13 0.27 -0.08 -0.06 -0.13 -0.13 42 6 0.01 -0.02 0.00 0.04 -0.07 0.00 0.05 -0.02 0.02 43 6 -0.01 0.04 -0.01 -0.01 0.07 -0.01 0.09 0.06 -0.08 44 6 -0.01 0.03 0.00 -0.03 0.07 0.02 -0.02 0.01 0.17 45 6 0.00 0.02 0.00 0.02 0.01 -0.01 0.14 0.07 -0.11 46 1 0.08 -0.17 -0.01 0.08 -0.16 -0.02 0.03 -0.02 -0.08 47 6 -0.01 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.20 48 1 0.06 -0.13 -0.01 0.06 -0.14 0.00 -0.04 -0.03 0.12 49 6 -0.02 0.04 0.00 -0.05 0.07 -0.01 -0.12 -0.02 -0.07 50 1 0.13 -0.28 0.00 0.20 -0.38 0.01 0.30 -0.01 0.07 51 1 0.12 -0.26 0.00 0.18 -0.38 0.00 0.29 -0.01 0.19 52 1 0.10 -0.25 0.00 0.11 -0.30 -0.01 -0.06 -0.15 -0.08 53 1 -0.13 0.20 -0.09 -0.19 0.26 -0.09 -0.24 -0.23 0.37 52 53 54 A A A Frequencies -- 815.3126 825.5398 831.5512 Red. masses -- 3.5882 6.6291 5.6778 Frc consts -- 1.4053 2.6618 2.3132 IR Inten -- 5.3892 4.4222 15.9126 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 0.01 -0.03 -0.20 -0.07 0.00 0.00 -0.03 2 8 -0.04 0.02 0.02 -0.08 -0.24 -0.12 -0.08 -0.14 -0.07 3 6 0.05 0.03 -0.05 0.02 0.03 -0.02 0.04 0.03 -0.02 4 8 0.07 -0.12 0.00 0.13 0.34 0.04 0.12 0.11 0.02 5 6 -0.02 -0.10 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.10 6 8 -0.05 0.02 0.06 0.02 0.09 0.11 -0.08 -0.15 -0.16 7 6 0.04 0.00 -0.06 -0.01 0.02 0.00 0.00 -0.02 -0.01 8 8 0.06 0.04 -0.03 0.01 -0.04 -0.20 -0.01 0.06 0.35 9 6 -0.02 0.00 -0.03 0.04 0.01 0.05 0.01 0.00 -0.03 10 8 -0.02 -0.03 0.03 0.00 -0.03 0.03 0.00 0.01 0.02 11 6 0.00 -0.01 -0.01 -0.03 -0.03 0.18 -0.02 -0.02 0.11 12 6 -0.01 0.00 -0.01 -0.06 0.06 -0.06 -0.04 0.04 -0.04 13 6 -0.03 -0.05 -0.02 0.04 0.02 -0.02 0.02 0.00 -0.02 14 6 0.00 0.02 0.03 0.00 0.03 0.03 -0.01 -0.06 -0.05 15 6 0.01 -0.02 0.02 0.02 -0.09 0.05 -0.04 0.16 -0.09 16 6 -0.02 0.01 0.00 -0.06 0.02 0.00 0.12 -0.05 -0.01 17 1 -0.01 0.02 0.08 0.09 -0.30 0.01 0.08 -0.11 0.05 18 1 0.08 0.34 0.13 -0.05 -0.11 0.02 0.01 0.11 0.07 19 1 -0.12 -0.20 -0.06 -0.02 -0.03 0.01 -0.04 -0.02 -0.14 20 1 0.07 0.05 -0.07 0.08 0.12 0.05 -0.14 -0.20 -0.08 21 1 -0.03 -0.03 0.00 0.01 0.04 -0.06 0.04 -0.06 0.12 22 1 -0.01 0.06 -0.04 0.12 -0.05 0.05 -0.08 0.16 -0.04 23 1 0.02 0.02 -0.05 -0.09 -0.03 0.18 -0.05 -0.01 0.09 24 1 0.02 0.02 0.00 -0.12 -0.05 0.30 -0.06 -0.02 0.18 25 1 0.00 -0.01 0.06 -0.06 0.01 0.10 -0.04 0.00 0.08 26 1 -0.02 -0.01 0.00 -0.05 0.05 -0.02 -0.06 0.03 -0.02 27 1 -0.01 -0.01 0.00 -0.07 0.08 -0.03 -0.02 0.01 0.00 28 1 -0.04 0.01 -0.02 -0.13 0.13 -0.07 -0.11 0.07 -0.06 29 1 0.00 -0.05 0.01 -0.01 -0.14 0.03 0.01 0.25 -0.06 30 1 -0.01 0.01 0.00 -0.02 -0.03 0.00 0.03 0.05 0.00 31 1 0.00 -0.07 0.02 0.01 -0.18 0.05 -0.01 0.33 -0.10 32 1 -0.01 0.01 0.01 -0.14 0.01 -0.04 0.29 -0.01 0.08 33 1 -0.02 0.01 0.01 -0.11 0.00 -0.04 0.22 0.01 0.09 34 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.06 0.04 0.03 35 8 -0.04 0.06 0.07 -0.02 0.02 0.03 -0.01 0.00 0.01 36 6 -0.05 -0.01 -0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 37 6 -0.02 -0.09 -0.08 0.01 -0.05 -0.02 0.01 -0.03 0.00 38 6 0.07 -0.08 -0.01 0.05 -0.02 -0.02 0.03 -0.03 0.01 39 8 -0.03 0.01 -0.04 -0.02 0.00 -0.02 0.01 0.02 0.02 40 1 0.20 -0.05 0.05 0.09 -0.09 0.04 0.06 -0.08 0.03 41 1 -0.04 0.03 -0.11 -0.03 0.07 -0.04 -0.02 0.07 -0.03 42 6 -0.05 0.14 0.01 -0.03 0.07 0.00 -0.02 0.04 0.00 43 6 0.07 -0.02 -0.04 0.02 -0.01 -0.01 0.01 -0.01 0.00 44 6 0.02 -0.05 0.08 0.01 -0.02 0.02 0.00 -0.01 0.01 45 6 0.08 0.04 -0.06 0.02 0.01 -0.01 0.01 0.00 -0.01 46 1 0.04 -0.02 -0.04 0.02 -0.03 -0.01 0.01 -0.02 0.00 47 6 0.01 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.01 48 1 -0.02 0.01 0.08 -0.01 0.01 0.02 0.01 -0.01 0.01 49 6 -0.03 -0.09 -0.04 0.00 -0.04 -0.01 0.00 -0.02 0.00 50 1 0.02 0.33 0.04 -0.01 0.12 0.01 -0.02 0.08 0.01 51 1 0.00 0.35 0.11 -0.03 0.15 0.03 -0.02 0.08 0.01 52 1 -0.16 0.24 -0.03 -0.06 0.12 -0.01 -0.04 0.07 0.00 53 1 -0.32 0.16 0.09 -0.13 0.13 -0.02 -0.09 0.11 -0.03 55 56 57 A A A Frequencies -- 846.9790 871.1376 882.7605 Red. masses -- 1.9856 1.2744 2.5573 Frc consts -- 0.8392 0.5698 1.1742 IR Inten -- 18.2472 2.9890 130.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 -0.01 -0.01 0.00 -0.06 -0.08 -0.04 2 8 -0.04 -0.05 -0.02 0.01 0.01 0.01 0.07 0.12 0.10 3 6 0.00 0.02 -0.03 0.01 0.00 0.00 0.04 0.00 -0.08 4 8 0.08 -0.03 0.00 -0.01 0.01 0.00 0.06 0.10 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 6 8 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 0.01 0.02 7 6 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 8 8 0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 9 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 10 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.04 11 6 0.00 -0.01 0.04 0.00 0.00 -0.01 -0.02 -0.04 -0.05 12 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 -0.05 -0.07 -0.02 13 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.09 -0.13 -0.02 14 6 0.00 0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.07 -0.04 0.06 -0.03 -0.01 -0.01 -0.37 -0.23 -0.08 18 1 0.05 0.20 0.09 -0.01 -0.03 -0.01 -0.06 -0.05 -0.01 19 1 -0.05 -0.10 0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.04 20 1 0.04 0.03 -0.06 -0.01 0.00 0.01 -0.03 -0.03 -0.04 21 1 -0.01 0.01 -0.03 0.01 -0.01 0.01 0.03 0.02 0.00 22 1 0.03 0.03 -0.02 0.00 -0.01 0.00 0.06 0.06 0.01 23 1 -0.03 -0.01 0.05 0.01 0.01 -0.02 0.10 0.09 -0.26 24 1 -0.03 -0.01 0.07 0.01 0.01 -0.01 0.05 0.07 -0.02 25 1 -0.01 0.00 0.02 0.00 0.00 0.01 -0.03 0.02 0.20 26 1 -0.08 0.02 -0.03 0.03 -0.01 0.01 0.34 -0.15 0.19 27 1 0.02 -0.04 0.03 -0.02 0.03 -0.02 -0.26 0.35 -0.18 28 1 -0.09 0.02 -0.04 0.02 0.00 0.01 0.14 0.12 0.07 29 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 0.04 -0.01 30 1 -0.01 0.04 -0.03 0.00 -0.01 0.01 0.01 -0.03 0.02 31 1 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 32 1 -0.04 0.01 -0.01 0.02 0.00 0.01 0.08 0.00 0.03 33 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 0.03 34 1 0.04 -0.01 0.00 -0.02 0.00 0.00 -0.07 0.02 0.01 35 8 -0.02 0.05 0.04 0.00 0.00 0.00 -0.03 0.04 0.05 36 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 37 6 -0.05 0.11 -0.03 0.00 -0.01 0.00 -0.02 0.03 -0.02 38 6 -0.02 -0.02 0.01 0.01 0.00 0.00 0.07 -0.02 -0.01 39 8 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.01 40 1 -0.21 0.37 -0.13 0.04 -0.05 0.02 -0.08 0.13 -0.05 41 1 0.09 -0.32 0.07 -0.01 0.03 -0.01 0.04 -0.11 0.02 42 6 0.05 -0.12 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 43 6 -0.01 0.01 0.00 0.03 -0.08 0.00 0.00 0.01 0.00 44 6 -0.02 0.04 0.01 -0.03 0.07 0.01 0.00 -0.01 0.01 45 6 0.00 -0.01 0.00 0.03 -0.06 0.00 0.00 0.01 0.00 46 1 -0.08 0.16 0.00 -0.19 0.45 0.00 0.01 -0.03 0.00 47 6 0.00 0.01 0.01 -0.02 0.06 0.01 0.01 -0.01 0.01 48 1 0.01 -0.04 0.00 0.22 -0.48 -0.03 -0.04 0.08 0.01 49 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 50 1 0.04 -0.12 -0.01 -0.19 0.45 0.01 0.04 -0.09 0.00 51 1 0.13 -0.27 0.00 0.18 -0.41 -0.01 0.00 0.03 0.01 52 1 0.10 -0.22 -0.01 -0.01 0.03 0.00 0.02 -0.05 -0.01 53 1 0.28 -0.43 0.16 -0.04 0.06 -0.03 0.06 -0.10 0.03 58 59 60 A A A Frequencies -- 890.8136 915.5203 933.9644 Red. masses -- 2.8358 2.7797 2.7284 Frc consts -- 1.3259 1.3727 1.4023 IR Inten -- 54.7334 61.6606 27.2315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 0.08 0.12 0.01 0.01 -0.05 2 8 -0.01 -0.02 -0.02 -0.03 0.02 0.01 0.01 0.00 0.01 3 6 0.00 0.00 0.04 0.03 -0.03 0.12 -0.02 0.00 -0.04 4 8 -0.02 0.00 0.00 0.17 0.00 -0.03 0.02 0.02 0.00 5 6 0.07 -0.03 0.09 0.00 0.04 0.06 0.07 -0.04 0.21 6 8 0.03 0.15 0.13 0.05 0.00 -0.03 -0.04 -0.04 -0.04 7 6 -0.02 -0.07 -0.03 0.02 -0.02 0.03 0.07 -0.06 -0.06 8 8 -0.04 -0.02 0.10 -0.02 -0.01 -0.03 0.00 0.00 -0.02 9 6 -0.04 0.04 -0.08 -0.09 -0.03 -0.07 -0.03 0.12 -0.12 10 8 0.02 0.01 0.01 0.01 0.07 -0.07 0.00 -0.07 0.07 11 6 0.00 0.01 0.01 -0.04 -0.05 0.07 0.02 -0.01 -0.01 12 6 0.01 0.01 0.01 -0.02 -0.03 -0.06 -0.02 0.00 0.00 13 6 0.01 0.02 0.01 -0.02 -0.10 -0.08 0.00 -0.01 0.01 14 6 0.03 -0.03 -0.19 0.01 0.01 0.00 0.01 -0.02 0.04 15 6 0.01 -0.08 -0.04 0.00 -0.01 0.01 0.01 0.04 0.00 16 6 -0.01 -0.01 -0.10 -0.01 0.01 0.01 -0.03 -0.02 0.03 17 1 0.07 0.10 0.00 0.07 0.53 -0.06 -0.06 -0.21 0.03 18 1 -0.01 -0.08 -0.04 -0.09 -0.29 -0.21 0.03 0.18 0.10 19 1 0.03 -0.01 0.17 0.07 0.14 0.15 0.05 0.15 0.54 20 1 -0.15 -0.17 -0.19 0.02 -0.03 0.06 0.00 -0.06 -0.22 21 1 -0.01 0.04 0.00 -0.07 -0.06 0.03 -0.03 0.10 -0.06 22 1 -0.06 0.19 -0.10 -0.19 -0.05 -0.06 0.02 0.40 -0.15 23 1 -0.02 -0.01 0.04 0.04 0.04 -0.08 -0.02 0.02 -0.06 24 1 -0.01 -0.01 0.00 0.00 0.03 0.14 -0.03 -0.01 0.06 25 1 0.01 0.00 -0.03 -0.04 -0.01 0.27 -0.01 0.03 -0.07 26 1 -0.05 0.02 -0.03 0.16 -0.14 0.19 0.01 0.02 -0.03 27 1 0.04 -0.05 0.03 -0.08 0.10 0.04 -0.05 0.06 -0.07 28 1 -0.01 -0.03 -0.01 -0.18 0.22 -0.07 0.06 -0.03 0.02 29 1 -0.02 0.20 -0.02 0.00 -0.03 0.01 -0.05 0.03 -0.03 30 1 0.04 -0.31 0.18 0.00 0.00 0.00 -0.06 0.14 -0.06 31 1 0.00 -0.04 0.12 0.00 -0.01 0.00 -0.01 -0.06 0.00 32 1 0.44 -0.08 0.15 -0.08 -0.01 -0.03 -0.20 0.09 -0.06 33 1 -0.18 0.08 0.15 -0.05 -0.01 -0.04 0.17 -0.02 -0.03 34 1 -0.39 0.07 0.07 0.08 -0.03 0.00 0.00 0.05 -0.06 35 8 -0.01 0.02 0.02 0.01 -0.02 -0.02 0.03 -0.05 -0.05 36 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 37 6 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 38 6 0.03 0.00 -0.02 -0.09 0.01 0.01 -0.08 0.12 -0.02 39 8 -0.02 -0.01 -0.04 0.01 0.00 -0.01 0.01 -0.03 0.01 40 1 -0.03 0.05 -0.02 0.05 -0.06 0.02 0.05 -0.08 0.03 41 1 0.02 -0.06 0.01 0.00 0.02 0.00 -0.03 0.12 -0.02 42 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 46 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 48 1 -0.02 0.03 0.01 0.01 0.00 0.00 0.02 -0.05 -0.01 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 50 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.04 0.00 51 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 52 1 0.01 -0.03 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 53 1 0.04 -0.07 0.02 0.00 -0.01 0.01 -0.04 0.07 -0.03 61 62 63 A A A Frequencies -- 940.4248 941.1916 963.4275 Red. masses -- 1.4743 1.5009 1.3908 Frc consts -- 0.7682 0.7833 0.7606 IR Inten -- 9.9777 9.2416 2.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.00 0.03 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.02 -0.01 0.03 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 6 8 0.01 0.02 0.02 0.01 0.00 0.00 0.01 0.01 0.00 7 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 10 8 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 11 6 -0.02 0.01 0.01 0.08 -0.04 -0.06 0.00 0.00 0.00 12 6 0.03 -0.01 -0.01 -0.10 0.05 0.05 0.00 0.00 0.00 13 6 0.00 0.01 -0.02 0.00 -0.04 0.08 0.00 0.00 0.00 14 6 0.05 -0.07 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 15 6 0.07 0.08 -0.04 0.02 0.01 -0.01 0.00 0.00 0.00 16 6 -0.09 -0.08 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 17 1 0.01 0.05 -0.01 0.06 0.12 -0.01 0.00 -0.01 0.00 18 1 -0.02 -0.06 -0.03 0.00 -0.08 -0.05 0.01 0.02 0.01 19 1 0.00 -0.03 -0.06 0.00 0.00 -0.03 0.00 -0.01 -0.03 20 1 0.01 0.02 0.01 0.01 0.01 0.04 -0.01 0.00 0.01 21 1 0.00 -0.01 0.00 -0.02 -0.03 0.01 0.01 -0.01 0.01 22 1 0.00 -0.05 0.01 -0.05 -0.06 0.00 0.00 -0.01 0.00 23 1 0.02 -0.03 0.08 -0.07 0.12 -0.35 0.00 0.00 -0.01 24 1 0.03 0.00 -0.08 -0.14 -0.01 0.32 -0.01 0.00 0.02 25 1 0.01 -0.04 0.07 -0.05 0.17 -0.30 0.00 0.01 -0.01 26 1 0.02 -0.05 0.06 -0.14 0.23 -0.30 0.00 0.00 0.00 27 1 0.04 -0.05 0.08 -0.16 0.15 -0.31 -0.01 0.01 0.00 28 1 -0.07 0.05 -0.03 0.33 -0.26 0.12 -0.01 0.01 0.00 29 1 -0.21 0.30 -0.16 -0.04 0.06 -0.03 0.00 0.00 0.00 30 1 -0.21 0.26 -0.07 -0.04 0.05 -0.01 0.00 -0.01 0.01 31 1 -0.03 -0.34 0.15 -0.01 -0.07 0.03 0.00 0.00 0.00 32 1 -0.23 0.23 -0.06 -0.06 0.04 -0.02 0.01 -0.01 0.00 33 1 0.40 0.00 0.05 0.07 0.00 0.00 -0.01 0.00 0.00 34 1 -0.35 0.22 -0.14 -0.06 0.04 -0.03 -0.01 0.00 0.00 35 8 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.01 39 8 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.08 0.14 -0.04 41 1 0.01 -0.03 0.00 0.01 -0.03 0.01 -0.06 0.11 -0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.09 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.09 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.22 -0.51 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 48 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.21 -0.50 -0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.08 0.00 50 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.04 0.08 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.10 0.00 52 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.19 0.48 0.01 53 1 0.01 -0.01 0.00 0.01 -0.02 0.01 0.07 -0.12 0.05 64 65 66 A A A Frequencies -- 979.8414 996.9568 1004.5155 Red. masses -- 2.9245 1.7852 1.3000 Frc consts -- 1.6543 1.0454 0.7729 IR Inten -- 190.5640 3.1455 6.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.08 0.04 0.00 -0.01 0.00 0.00 0.00 2 8 -0.04 -0.01 -0.04 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 6 0.11 -0.03 0.05 0.02 -0.03 -0.02 -0.02 0.00 -0.01 4 8 -0.05 0.03 0.00 0.03 0.03 -0.01 0.01 0.00 0.00 5 6 0.07 0.01 0.05 -0.06 0.03 0.03 0.00 0.02 0.01 6 8 -0.07 -0.03 -0.01 0.02 -0.04 -0.04 0.02 0.02 0.00 7 6 0.06 -0.01 0.00 -0.04 -0.02 0.02 0.02 0.01 0.01 8 8 0.01 0.02 -0.04 0.00 -0.01 0.04 -0.01 -0.01 -0.01 9 6 -0.08 0.00 -0.07 0.00 0.00 -0.04 0.01 0.00 -0.01 10 8 0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 11 6 -0.05 0.04 -0.04 -0.05 0.04 -0.03 0.00 0.01 0.00 12 6 0.03 -0.02 0.06 0.01 -0.02 0.06 0.00 0.00 0.00 13 6 -0.05 0.05 0.03 -0.07 0.03 0.03 -0.01 0.00 0.00 14 6 -0.06 -0.04 0.05 0.07 0.06 -0.03 -0.02 -0.03 0.00 15 6 -0.07 0.03 0.00 0.08 -0.05 -0.04 -0.03 0.01 -0.02 16 6 0.05 -0.03 0.04 -0.04 0.09 0.04 0.01 -0.02 0.02 17 1 0.10 0.23 -0.04 0.05 -0.05 0.02 0.02 0.01 0.00 18 1 -0.07 -0.32 -0.15 0.05 0.03 0.02 0.01 0.01 0.00 19 1 -0.02 0.03 0.18 -0.07 0.00 0.02 0.02 0.02 -0.01 20 1 0.07 0.04 -0.06 -0.05 -0.10 0.13 0.04 0.00 0.07 21 1 -0.08 -0.03 -0.04 0.03 -0.01 0.08 0.03 0.00 0.04 22 1 -0.08 0.00 -0.07 -0.09 0.12 -0.05 -0.03 0.04 -0.02 23 1 0.08 -0.04 0.10 0.07 -0.05 0.11 0.00 -0.01 0.03 24 1 0.13 0.05 -0.32 0.12 0.04 -0.31 0.00 -0.01 -0.02 25 1 0.04 -0.09 0.16 0.04 -0.09 0.13 0.01 -0.01 -0.02 26 1 -0.03 0.04 -0.06 0.01 0.03 -0.05 0.01 0.00 0.00 27 1 0.06 -0.07 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.01 28 1 0.16 -0.16 0.08 0.19 -0.15 0.09 0.02 -0.01 0.01 29 1 0.11 -0.12 0.08 -0.12 0.30 -0.10 0.04 0.02 0.02 30 1 0.11 -0.05 -0.01 -0.10 -0.10 0.12 0.05 -0.08 0.03 31 1 0.00 0.34 -0.15 0.00 -0.31 0.23 0.00 0.16 -0.04 32 1 -0.08 0.05 -0.03 -0.24 -0.08 -0.08 -0.06 0.04 -0.02 33 1 0.23 -0.03 -0.01 -0.31 -0.03 -0.15 0.14 -0.02 -0.01 34 1 0.09 0.01 -0.03 0.32 -0.12 0.02 0.01 0.02 -0.03 35 8 -0.04 0.03 0.05 -0.01 0.01 0.01 -0.01 0.03 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 37 6 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.05 -0.06 0.05 38 6 0.22 0.02 -0.06 0.01 -0.04 0.01 0.02 -0.03 0.01 39 8 -0.05 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.01 40 1 -0.03 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.41 -0.10 41 1 0.04 -0.20 0.03 -0.01 0.05 -0.01 -0.11 0.66 -0.11 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 43 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 44 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 46 1 0.04 -0.07 -0.01 0.00 0.02 0.00 -0.01 0.04 -0.01 47 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 48 1 0.03 -0.08 0.01 0.01 0.00 0.00 -0.04 0.12 -0.01 49 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 50 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.04 0.08 0.02 51 1 0.00 0.02 0.01 -0.01 0.02 0.00 -0.02 -0.04 -0.03 52 1 -0.02 0.08 0.00 0.00 -0.01 0.00 0.03 -0.11 0.03 53 1 0.07 -0.04 -0.02 0.02 -0.07 0.04 -0.01 -0.33 0.31 67 68 69 A A A Frequencies -- 1005.8256 1011.2405 1013.1776 Red. masses -- 1.5952 1.4588 1.7828 Frc consts -- 0.9508 0.8790 1.0783 IR Inten -- 33.1640 29.8169 79.3517 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.02 0.03 -0.01 -0.03 -0.01 0.02 2 8 -0.02 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.01 -0.01 3 6 0.02 0.00 0.00 -0.02 -0.01 0.00 0.04 0.01 0.02 4 8 0.06 0.01 -0.02 0.04 -0.02 0.01 -0.06 -0.02 0.02 5 6 0.00 -0.02 -0.02 -0.01 0.01 0.00 0.02 -0.01 -0.01 6 8 -0.01 -0.03 0.00 0.04 0.02 0.00 -0.07 -0.05 -0.01 7 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.02 -0.03 -0.02 8 8 0.00 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 9 6 -0.02 -0.02 0.03 0.01 0.00 -0.01 -0.04 -0.01 0.01 10 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 11 6 -0.05 0.02 -0.03 0.04 0.11 0.02 0.06 0.03 0.04 12 6 0.01 -0.01 0.05 -0.05 -0.09 0.00 -0.02 -0.03 -0.04 13 6 -0.07 0.01 0.03 -0.03 0.01 0.02 0.05 -0.01 -0.02 14 6 0.02 0.03 0.00 -0.02 -0.03 0.00 0.03 0.05 0.01 15 6 0.02 0.03 0.10 -0.02 0.01 0.00 0.04 -0.01 0.02 16 6 -0.01 -0.01 -0.09 0.01 -0.02 0.00 -0.01 0.04 -0.01 17 1 0.04 -0.02 0.00 0.07 -0.01 0.03 -0.02 0.08 -0.02 18 1 0.04 -0.03 0.00 0.01 0.08 0.03 -0.08 -0.10 -0.05 19 1 0.03 0.01 0.00 0.03 0.01 -0.03 -0.05 -0.01 0.06 20 1 -0.02 0.02 -0.11 0.03 0.00 0.08 -0.04 -0.01 -0.13 21 1 -0.04 0.02 -0.08 0.02 -0.02 0.05 -0.05 0.03 -0.08 22 1 0.06 -0.12 0.04 -0.05 0.03 -0.01 0.05 -0.08 0.01 23 1 0.08 -0.02 0.04 -0.16 -0.17 0.46 -0.14 -0.05 0.17 24 1 0.11 0.05 -0.26 -0.05 -0.15 -0.20 -0.12 -0.11 0.15 25 1 0.02 -0.08 0.17 0.09 -0.08 -0.40 0.02 0.04 -0.33 26 1 -0.04 0.05 -0.07 0.31 -0.12 0.13 0.16 -0.10 0.12 27 1 0.02 -0.03 -0.05 -0.23 0.30 -0.16 -0.11 0.14 -0.02 28 1 0.15 -0.15 0.07 0.19 0.06 0.10 -0.06 0.16 -0.03 29 1 -0.01 -0.36 0.03 0.03 -0.06 0.02 -0.06 0.02 -0.03 30 1 -0.06 0.36 -0.23 0.03 0.01 -0.02 -0.07 0.08 -0.02 31 1 0.01 -0.19 -0.11 0.00 0.10 -0.06 0.00 -0.21 0.08 32 1 0.35 -0.04 0.12 0.03 0.03 0.01 0.02 -0.05 0.01 33 1 -0.12 0.08 0.14 0.09 0.00 0.02 -0.20 0.02 -0.02 34 1 -0.31 0.05 0.06 -0.07 0.03 -0.02 0.07 -0.05 0.04 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 36 6 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 37 6 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.01 38 6 -0.06 0.04 0.00 -0.03 -0.03 0.01 0.08 0.04 -0.03 39 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 40 1 0.04 0.05 -0.01 0.01 -0.09 0.02 -0.01 0.08 -0.02 41 1 -0.02 0.16 -0.02 0.01 -0.10 0.02 -0.01 0.09 -0.01 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.02 0.05 0.01 44 6 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.04 -0.04 -0.01 45 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.06 0.00 46 1 0.02 -0.05 0.01 -0.02 0.05 0.00 0.11 -0.27 0.01 47 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.03 0.05 -0.01 48 1 -0.01 0.06 -0.01 0.02 -0.06 0.00 -0.10 0.27 0.01 49 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 50 1 -0.03 0.08 0.01 0.03 -0.07 -0.01 -0.13 0.31 0.01 51 1 0.02 -0.07 -0.01 -0.02 0.06 0.01 0.12 -0.31 -0.02 52 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 53 1 0.00 -0.08 0.08 0.02 0.04 -0.05 0.00 -0.08 0.06 70 71 72 A A A Frequencies -- 1014.3434 1021.9940 1023.0153 Red. masses -- 1.5999 4.3879 2.3136 Frc consts -- 0.9699 2.7002 1.4266 IR Inten -- 86.1937 8.2585 59.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.01 2 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 3 6 -0.03 0.00 -0.01 0.01 0.02 0.01 0.00 -0.04 -0.01 4 8 0.05 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.02 0.01 5 6 -0.01 0.00 -0.01 0.03 -0.03 -0.03 -0.05 0.06 0.07 6 8 0.03 0.05 0.02 -0.04 0.01 0.02 0.09 -0.03 -0.05 7 6 0.02 0.02 0.00 0.00 -0.01 -0.03 0.00 0.03 0.08 8 8 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.02 -0.01 9 6 0.02 0.00 0.01 -0.02 -0.01 0.03 0.04 0.03 -0.10 10 8 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 11 6 -0.03 0.00 -0.02 0.00 0.01 0.00 0.01 -0.03 0.01 12 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.01 0.01 -0.02 13 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.03 0.01 -0.01 14 6 -0.03 -0.04 0.00 -0.01 0.00 0.02 0.02 -0.01 -0.03 15 6 -0.03 0.00 -0.04 0.00 -0.01 -0.04 0.00 0.04 0.08 16 6 0.01 -0.03 0.03 0.01 0.00 0.02 -0.01 0.00 -0.04 17 1 0.02 -0.05 0.01 0.00 0.02 -0.01 -0.01 -0.02 0.02 18 1 0.05 0.06 0.03 -0.01 -0.05 -0.02 0.00 0.09 0.03 19 1 0.03 0.00 -0.05 0.00 -0.02 0.01 -0.02 0.02 -0.01 20 1 0.03 0.02 0.04 -0.03 0.05 -0.18 0.06 -0.10 0.43 21 1 0.02 -0.01 0.02 -0.05 0.01 -0.09 0.12 -0.05 0.23 22 1 0.00 0.01 0.01 0.09 -0.14 0.04 -0.24 0.33 -0.12 23 1 0.06 0.00 -0.02 -0.01 -0.02 0.04 0.00 0.03 -0.09 24 1 0.07 0.04 -0.12 0.00 -0.01 -0.03 -0.03 0.01 0.12 25 1 0.00 -0.03 0.13 0.01 -0.01 -0.02 -0.02 0.04 0.01 26 1 -0.05 0.04 -0.05 0.02 0.00 0.00 -0.02 0.00 0.01 27 1 0.03 -0.04 -0.01 -0.02 0.02 -0.02 0.03 -0.03 0.04 28 1 0.07 -0.09 0.03 0.02 -0.01 0.01 -0.07 0.05 -0.03 29 1 0.04 0.10 0.01 0.00 0.16 -0.02 0.00 -0.33 0.03 30 1 0.06 -0.17 0.09 0.01 -0.15 0.10 -0.03 0.31 -0.21 31 1 0.00 0.19 -0.01 0.00 0.05 0.07 0.01 -0.10 -0.14 32 1 -0.10 0.05 -0.03 -0.07 0.02 -0.02 0.13 -0.03 0.04 33 1 0.16 -0.03 -0.02 0.04 -0.01 -0.02 -0.08 0.03 0.04 34 1 0.03 0.02 -0.04 0.07 -0.01 -0.01 -0.13 0.01 0.02 35 8 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 36 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 37 6 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 38 6 -0.06 -0.02 0.01 -0.02 0.05 -0.01 0.09 -0.10 0.01 39 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.03 0.01 -0.05 40 1 -0.01 -0.12 0.03 0.08 0.05 0.00 -0.01 -0.05 0.01 41 1 0.02 -0.19 0.03 0.08 0.06 0.01 0.03 -0.12 0.02 42 6 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 43 6 -0.03 0.07 0.03 0.01 -0.03 0.31 -0.01 0.01 0.08 44 6 0.05 -0.05 -0.02 0.22 0.14 -0.20 0.06 0.01 -0.04 45 6 0.04 -0.07 -0.01 0.02 0.05 -0.04 0.02 -0.01 -0.01 46 1 0.14 -0.36 0.03 -0.14 0.10 0.33 0.02 -0.08 0.08 47 6 -0.03 0.08 0.01 0.01 -0.03 0.05 0.00 0.01 0.02 48 1 -0.13 0.35 0.01 0.26 -0.10 -0.32 0.02 0.09 -0.05 49 6 -0.02 -0.01 -0.02 -0.23 -0.11 -0.13 -0.06 -0.02 -0.03 50 1 -0.15 0.37 0.00 0.09 -0.21 -0.08 -0.03 0.07 -0.02 51 1 0.18 -0.42 0.00 -0.11 0.10 0.04 0.02 -0.06 0.02 52 1 -0.03 0.02 -0.02 -0.28 -0.02 -0.12 -0.05 -0.03 -0.04 53 1 0.02 0.10 -0.10 -0.08 -0.02 0.07 0.05 -0.02 -0.02 73 74 75 A A A Frequencies -- 1033.9579 1035.8440 1053.9544 Red. masses -- 1.3077 1.3175 1.9860 Frc consts -- 0.8237 0.8329 1.2998 IR Inten -- 257.0466 33.4042 2.0901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 2 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.03 0.02 0.02 -0.01 0.01 -0.01 0.01 0.00 4 8 -0.03 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 8 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.10 0.02 -0.01 -0.04 0.01 0.02 0.01 0.00 18 1 -0.02 0.09 0.04 -0.01 0.03 0.02 0.00 -0.02 -0.01 19 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 20 1 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.03 21 1 -0.02 -0.03 0.00 -0.01 -0.02 0.00 -0.01 0.01 -0.02 22 1 -0.02 -0.03 0.01 0.00 -0.03 0.01 0.02 -0.01 0.01 23 1 0.01 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 24 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 25 1 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 26 1 0.02 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 27 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.01 28 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 29 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 30 1 0.01 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 31 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 32 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 33 1 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 36 6 -0.06 0.07 -0.04 -0.02 0.03 -0.01 0.03 0.06 0.04 37 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 -0.06 -0.03 38 6 -0.02 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 39 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.40 -0.48 0.17 0.13 -0.22 0.07 -0.28 -0.11 -0.01 41 1 0.06 -0.04 0.04 0.01 -0.06 0.01 -0.32 0.16 -0.12 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 -0.01 -0.05 43 6 0.01 -0.01 -0.02 -0.01 0.03 0.01 -0.04 -0.03 0.04 44 6 0.01 -0.01 0.00 -0.01 0.03 0.00 -0.03 -0.02 -0.03 45 6 -0.01 0.03 0.01 0.04 -0.07 -0.01 0.08 0.05 -0.12 46 1 -0.01 0.07 -0.02 0.07 -0.19 0.01 -0.24 -0.03 0.05 47 6 -0.01 0.03 -0.02 0.03 -0.07 0.01 -0.04 -0.01 0.17 48 1 0.02 0.07 0.07 0.09 -0.19 -0.01 -0.18 0.00 -0.22 49 6 0.01 -0.04 0.00 -0.04 0.09 0.00 0.09 0.03 0.03 50 1 0.09 -0.15 0.05 -0.18 0.43 -0.01 -0.04 -0.07 -0.38 51 1 0.06 -0.15 -0.03 -0.19 0.42 0.02 -0.21 -0.15 0.19 52 1 -0.11 0.19 0.03 0.22 -0.53 -0.01 0.11 0.10 -0.02 53 1 0.30 -0.49 0.24 0.15 -0.16 0.04 0.45 -0.18 -0.14 76 77 78 A A A Frequencies -- 1069.9167 1074.3350 1093.3276 Red. masses -- 2.3334 1.9941 4.2594 Frc consts -- 1.5738 1.3560 2.9999 IR Inten -- 72.7753 126.2433 234.9983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.05 -0.01 0.06 -0.04 -0.06 0.08 0.12 2 8 -0.01 -0.03 0.01 -0.01 -0.02 0.01 0.05 -0.05 -0.03 3 6 0.17 -0.14 0.06 0.13 -0.12 0.05 -0.04 -0.10 -0.08 4 8 -0.07 0.04 0.00 -0.05 0.03 0.00 0.04 -0.01 0.02 5 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.05 0.06 0.03 6 8 0.02 0.02 0.01 0.01 0.01 0.01 -0.06 -0.02 0.00 7 6 0.02 0.02 -0.01 0.02 0.01 -0.02 0.01 0.06 -0.07 8 8 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.02 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.26 0.15 0.12 10 8 -0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.22 -0.10 -0.11 11 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 0.00 12 6 -0.01 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.02 0.02 13 6 0.04 0.04 0.00 0.03 0.03 0.00 0.02 0.04 0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 -0.02 -0.15 0.06 0.02 -0.10 0.05 0.18 0.50 0.00 18 1 -0.08 0.20 0.07 -0.08 0.15 0.05 0.04 -0.17 -0.12 19 1 0.00 -0.01 0.01 0.01 0.02 0.03 0.05 0.13 0.15 20 1 0.00 0.01 -0.04 -0.01 0.02 -0.09 -0.19 -0.06 -0.35 21 1 -0.02 -0.04 0.00 -0.03 -0.04 -0.03 0.16 0.06 -0.01 22 1 -0.07 -0.14 0.01 -0.03 -0.14 0.02 0.20 -0.03 0.14 23 1 0.05 0.02 -0.06 0.05 0.02 -0.05 0.05 0.00 -0.01 24 1 0.03 0.05 0.01 0.03 0.04 0.01 0.05 0.05 -0.05 25 1 -0.01 0.00 0.12 -0.01 0.00 0.10 -0.01 -0.01 0.11 26 1 0.10 -0.03 0.02 0.08 -0.02 0.02 0.06 0.01 -0.02 27 1 -0.06 0.08 -0.04 -0.06 0.07 -0.04 -0.08 0.09 -0.08 28 1 0.07 0.03 0.03 0.06 0.02 0.03 0.11 -0.02 0.06 29 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 30 1 0.01 -0.02 0.01 0.00 -0.01 0.01 -0.03 0.03 -0.01 31 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.06 0.02 32 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 33 1 0.03 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 -0.01 34 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.02 0.01 35 8 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 36 6 0.00 -0.06 -0.04 0.04 0.02 0.06 -0.01 0.01 -0.01 37 6 0.00 0.05 0.04 0.01 -0.05 -0.05 0.00 0.00 0.01 38 6 -0.07 0.01 0.00 -0.05 0.01 0.00 0.05 -0.01 -0.01 39 8 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 40 1 0.16 0.26 -0.05 -0.46 0.11 -0.08 0.10 -0.10 0.03 41 1 0.26 -0.02 0.10 -0.36 0.13 -0.14 0.05 -0.03 0.02 42 6 0.03 0.00 0.04 -0.03 0.01 -0.05 0.00 0.00 0.01 43 6 -0.04 -0.01 -0.02 0.04 0.01 0.04 0.00 0.00 -0.01 44 6 0.01 0.00 -0.05 -0.02 -0.01 0.05 0.01 0.00 0.00 45 6 0.04 0.02 -0.07 -0.04 -0.01 0.06 0.01 0.00 -0.01 46 1 -0.25 -0.14 -0.01 0.24 0.15 0.03 -0.03 -0.02 -0.01 47 6 -0.04 -0.02 0.04 0.04 0.02 -0.02 0.00 0.00 0.00 48 1 -0.07 -0.01 -0.16 0.00 0.03 0.10 0.01 0.03 0.02 49 6 0.07 0.03 0.06 -0.05 -0.02 -0.06 0.00 0.00 0.01 50 1 -0.04 -0.01 -0.22 0.02 -0.01 0.16 0.01 0.00 0.00 51 1 -0.31 -0.15 0.05 0.31 0.12 -0.03 -0.03 -0.02 0.00 52 1 0.03 0.02 0.14 0.00 0.00 -0.18 -0.02 0.00 0.04 53 1 -0.43 0.22 0.12 0.28 0.03 -0.23 0.03 -0.08 0.05 79 80 81 A A A Frequencies -- 1108.3466 1120.4119 1127.7542 Red. masses -- 2.9942 6.1299 4.6366 Frc consts -- 2.1671 4.5337 3.4744 IR Inten -- 11.9744 281.1803 135.0843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 0.29 -0.14 0.04 0.24 -0.05 0.05 2 8 0.03 -0.01 0.01 -0.24 0.16 0.01 -0.19 0.12 0.00 3 6 -0.04 0.01 0.01 0.07 0.04 0.03 0.02 -0.09 -0.07 4 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.04 0.02 5 6 -0.10 0.12 -0.01 0.03 -0.10 -0.02 -0.13 0.09 0.05 6 8 0.04 -0.02 0.02 -0.06 0.01 0.04 0.12 0.00 -0.03 7 6 0.23 -0.05 -0.05 0.22 0.21 0.03 -0.14 -0.16 -0.07 8 8 -0.12 -0.04 0.04 -0.19 -0.11 0.04 0.14 0.08 -0.01 9 6 -0.12 0.07 0.09 0.08 0.02 -0.02 0.02 0.07 0.08 10 8 0.06 0.01 -0.02 -0.08 -0.06 -0.02 -0.04 -0.01 -0.04 11 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.04 -0.02 0.01 12 6 0.00 0.01 0.00 0.03 -0.01 -0.03 0.03 -0.02 -0.03 13 6 0.00 0.00 0.01 -0.03 -0.07 -0.04 -0.02 -0.02 -0.03 14 6 0.03 -0.03 -0.06 0.00 -0.01 -0.10 0.01 -0.01 0.04 15 6 0.00 0.01 0.02 0.04 0.01 0.01 -0.04 -0.01 0.00 16 6 -0.01 0.03 0.01 0.02 0.04 0.02 -0.03 -0.04 -0.01 17 1 -0.03 -0.10 0.01 0.03 -0.14 -0.04 0.10 0.01 -0.02 18 1 -0.01 0.10 0.04 0.20 -0.14 0.03 0.30 -0.04 0.04 19 1 -0.12 0.24 0.22 -0.04 -0.27 -0.23 -0.09 0.24 0.29 20 1 0.21 0.09 -0.30 0.21 0.20 0.03 -0.20 -0.21 -0.15 21 1 -0.28 0.07 -0.39 0.05 -0.18 0.15 -0.05 0.14 -0.20 22 1 0.42 -0.25 0.11 -0.12 -0.02 -0.02 0.24 0.00 0.07 23 1 0.00 0.00 0.01 -0.07 0.01 -0.02 -0.06 0.03 -0.09 24 1 0.00 0.00 -0.01 -0.08 -0.06 0.14 -0.07 -0.03 0.19 25 1 0.00 0.00 -0.01 0.00 0.03 -0.12 -0.02 0.07 -0.09 26 1 -0.03 0.01 -0.01 0.01 -0.07 0.08 0.06 -0.09 0.10 27 1 0.01 -0.02 0.01 0.05 -0.06 0.07 0.04 -0.04 0.09 28 1 -0.01 -0.01 0.00 -0.11 0.05 -0.06 -0.10 0.08 -0.05 29 1 -0.02 -0.05 -0.01 -0.06 -0.02 -0.04 0.06 -0.03 0.05 30 1 -0.01 0.09 -0.06 -0.03 0.09 -0.04 0.05 -0.06 0.01 31 1 0.00 -0.03 -0.04 0.00 -0.18 0.01 0.00 0.18 -0.05 32 1 -0.08 -0.04 -0.03 -0.05 -0.07 -0.02 -0.03 0.07 0.00 33 1 -0.08 -0.02 -0.07 -0.09 -0.03 -0.09 0.10 0.01 0.05 34 1 0.10 -0.03 0.00 0.20 -0.06 0.01 -0.15 0.06 -0.03 35 8 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 36 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 37 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 38 6 0.04 -0.14 0.03 -0.04 0.09 -0.01 0.01 -0.11 0.01 39 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 0.01 0.01 40 1 0.05 -0.03 0.01 -0.04 0.04 -0.01 0.02 0.02 0.00 41 1 0.05 -0.05 0.02 -0.03 0.03 -0.01 0.04 -0.03 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 44 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 46 1 0.02 0.00 0.00 -0.05 -0.02 -0.01 0.05 0.02 0.01 47 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 48 1 0.01 -0.05 -0.02 0.02 0.03 0.04 -0.02 -0.02 -0.03 49 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 50 1 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.01 -0.03 51 1 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 52 1 0.01 0.00 -0.01 -0.03 -0.01 0.06 0.02 0.01 -0.05 53 1 -0.02 -0.01 0.01 -0.01 0.04 -0.03 -0.05 0.02 0.01 82 83 84 A A A Frequencies -- 1129.4846 1148.1057 1168.5078 Red. masses -- 1.5435 2.7285 3.2589 Frc consts -- 1.1602 2.1191 2.6217 IR Inten -- 13.0772 10.2541 88.5137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.05 0.07 0.00 -0.07 2 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.03 0.02 3 6 0.00 0.01 0.00 0.04 -0.01 -0.04 -0.09 -0.05 0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 5 6 0.00 -0.01 -0.01 -0.09 -0.11 -0.14 0.21 0.09 -0.09 6 8 -0.01 0.00 0.00 0.05 0.02 0.01 -0.13 -0.03 -0.01 7 6 0.01 0.01 0.01 0.06 -0.14 0.11 0.02 -0.06 0.09 8 8 -0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 -0.02 -0.05 9 6 0.01 0.00 0.00 -0.05 0.18 -0.01 -0.02 0.08 -0.02 10 8 -0.01 -0.01 0.00 -0.04 -0.05 -0.02 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 0.04 0.00 14 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.02 0.05 0.16 15 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 -0.02 -0.06 16 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.08 17 1 -0.01 0.01 0.00 0.00 0.16 -0.01 0.23 -0.19 0.08 18 1 0.00 -0.01 0.00 0.00 -0.12 -0.06 -0.01 0.20 0.12 19 1 0.00 -0.03 -0.03 -0.17 -0.16 -0.11 0.33 0.27 0.04 20 1 0.02 0.00 0.03 0.31 -0.11 0.61 0.12 -0.06 0.30 21 1 0.01 0.00 0.01 -0.16 0.14 -0.25 -0.03 0.08 -0.06 22 1 -0.01 0.02 0.00 0.23 0.24 -0.03 -0.02 -0.02 -0.01 23 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.03 -0.10 24 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.02 0.04 0.05 25 1 0.00 0.00 0.00 -0.01 0.00 0.05 -0.03 0.02 0.08 26 1 0.00 0.00 0.00 0.04 0.00 0.00 0.10 -0.05 0.05 27 1 0.00 0.00 0.00 -0.04 0.04 -0.03 -0.05 0.06 -0.01 28 1 0.00 0.00 0.00 0.04 0.01 0.02 0.03 0.05 0.01 29 1 0.00 0.00 0.00 -0.01 0.08 -0.02 -0.03 0.25 -0.05 30 1 0.00 0.00 0.00 -0.01 -0.06 0.05 -0.09 -0.11 0.11 31 1 0.00 -0.01 0.01 0.00 -0.03 0.06 -0.01 -0.03 0.19 32 1 0.00 0.00 0.00 0.07 0.00 0.02 0.28 -0.03 0.08 33 1 -0.01 0.00 0.00 0.01 0.01 0.03 -0.12 0.08 0.15 34 1 0.01 0.00 0.00 -0.04 0.00 0.01 -0.16 -0.03 0.10 35 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 36 6 -0.04 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 6 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 38 6 0.00 0.01 0.00 0.00 0.12 -0.06 -0.01 -0.12 0.05 39 8 0.00 0.00 0.00 0.03 -0.01 0.06 -0.01 0.01 -0.04 40 1 0.13 -0.06 0.04 0.01 -0.02 0.01 0.01 0.01 0.00 41 1 0.11 -0.01 0.04 -0.03 0.02 -0.01 0.01 -0.02 0.01 42 6 0.07 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.06 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.09 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.08 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.38 0.15 0.07 -0.03 -0.01 0.00 0.01 0.00 0.00 47 6 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.31 -0.09 -0.34 0.02 -0.02 0.00 0.00 -0.01 0.00 49 6 0.05 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.25 -0.10 -0.24 0.02 0.01 0.02 0.00 0.00 0.00 51 1 0.11 0.03 0.06 0.01 0.01 0.00 0.00 0.00 0.00 52 1 0.26 0.11 -0.49 -0.02 -0.01 0.03 0.00 0.00 0.00 53 1 -0.17 -0.03 0.15 0.04 -0.03 0.00 -0.01 0.02 -0.01 85 86 87 A A A Frequencies -- 1180.8680 1188.0550 1194.0707 Red. masses -- 3.3708 1.1189 2.3061 Frc consts -- 2.7694 0.9305 1.9372 IR Inten -- 33.2228 0.3874 32.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.10 0.00 0.00 0.00 -0.02 0.02 0.04 2 8 0.03 0.01 0.05 0.00 0.00 0.00 0.03 -0.01 -0.01 3 6 0.07 0.13 0.26 0.00 0.00 0.00 0.08 -0.01 -0.04 4 8 0.04 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.03 0.01 5 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 0.05 6 8 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.02 -0.04 7 6 -0.05 -0.05 0.02 0.00 0.00 0.00 0.03 0.05 -0.06 8 8 0.05 0.02 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 9 6 0.07 0.11 0.01 0.00 0.00 0.00 0.02 -0.03 0.01 10 8 -0.11 -0.04 -0.12 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 0.01 0.07 0.01 0.00 0.00 0.00 0.03 0.05 0.02 12 6 0.02 0.07 0.03 0.00 0.00 0.00 0.03 0.06 0.02 13 6 -0.05 -0.15 -0.05 0.00 0.00 0.00 -0.06 -0.11 -0.04 14 6 0.01 0.00 -0.04 0.00 0.00 0.00 -0.01 0.02 0.19 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.08 16 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.10 17 1 -0.11 -0.38 0.04 0.00 0.00 0.00 -0.30 0.04 -0.07 18 1 -0.47 0.06 0.04 0.00 0.00 0.00 0.03 -0.08 -0.06 19 1 -0.03 0.07 0.13 0.00 0.00 0.00 -0.13 0.01 0.17 20 1 -0.15 -0.24 0.07 0.00 0.00 0.00 0.20 0.26 0.02 21 1 -0.03 -0.01 -0.07 0.00 0.00 0.00 0.02 -0.06 0.04 22 1 -0.04 -0.04 0.01 0.00 0.00 0.00 -0.03 -0.02 0.01 23 1 -0.07 -0.07 0.22 0.00 0.00 0.00 -0.10 -0.05 0.16 24 1 -0.05 -0.12 -0.13 0.00 0.00 0.00 -0.07 -0.11 -0.04 25 1 0.08 -0.10 -0.13 0.00 0.00 0.00 0.05 -0.04 -0.17 26 1 -0.23 0.12 -0.12 0.00 0.00 0.00 -0.19 0.08 -0.07 27 1 0.11 -0.15 -0.02 0.00 0.00 0.00 0.13 -0.15 0.03 28 1 -0.06 -0.17 -0.03 0.00 0.00 0.00 -0.07 -0.12 -0.04 29 1 0.01 -0.09 0.02 0.00 0.00 0.00 0.00 0.30 -0.04 30 1 0.02 0.04 -0.03 0.00 0.00 0.00 -0.05 -0.16 0.13 31 1 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 0.08 0.17 32 1 -0.09 0.02 -0.02 0.00 0.00 0.00 0.31 -0.03 0.08 33 1 0.06 -0.03 -0.04 0.00 0.00 0.00 -0.13 0.10 0.18 34 1 0.05 0.02 -0.03 0.00 0.00 0.00 -0.26 -0.03 0.11 35 8 0.01 -0.01 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 0.02 -0.01 0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 39 8 -0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 41 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 0.21 0.08 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 48 1 0.00 0.01 0.00 -0.07 -0.01 -0.10 0.00 0.01 0.00 49 6 0.00 0.00 0.00 -0.03 -0.01 0.06 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.27 -0.11 -0.46 -0.01 0.00 -0.02 51 1 0.01 0.00 0.00 0.41 0.17 -0.02 0.01 0.00 0.00 52 1 0.00 0.00 0.01 -0.28 -0.12 0.58 -0.01 0.00 0.02 53 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1208.0253 1215.4220 1242.5080 Red. masses -- 2.6550 1.1633 2.7526 Frc consts -- 2.2828 1.0125 2.5038 IR Inten -- 87.4208 20.8688 155.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.02 2 8 -0.03 0.01 0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 3 6 -0.05 0.13 0.11 0.00 0.00 0.00 0.02 -0.05 0.00 4 8 0.02 -0.07 -0.02 0.00 0.00 0.00 0.03 0.03 -0.03 5 6 -0.12 -0.03 0.06 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 8 0.08 -0.01 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.01 0.04 -0.07 0.00 0.00 0.00 0.01 0.00 0.01 8 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 10 8 -0.02 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.01 11 6 -0.05 -0.05 -0.02 0.00 0.00 0.00 0.04 0.00 -0.06 12 6 -0.05 -0.06 -0.02 0.00 0.00 0.00 0.07 0.01 -0.12 13 6 0.10 0.11 0.05 0.00 0.00 0.00 -0.15 -0.03 0.31 14 6 0.00 0.00 0.09 0.00 0.00 0.00 -0.01 -0.05 0.01 15 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 16 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.02 0.00 17 1 0.41 -0.11 0.09 0.00 0.00 0.00 0.28 -0.01 0.08 18 1 -0.28 0.02 0.05 0.00 0.00 0.00 -0.18 0.00 -0.01 19 1 -0.32 -0.12 0.17 0.01 0.00 0.00 -0.02 0.01 0.02 20 1 0.11 0.22 -0.06 0.00 0.00 0.01 -0.01 -0.01 -0.04 21 1 0.03 -0.07 0.04 -0.01 -0.01 0.00 0.04 0.05 0.02 22 1 -0.03 -0.02 0.01 0.01 0.01 0.00 -0.06 -0.08 0.00 23 1 0.14 0.04 -0.15 0.00 0.00 0.00 -0.01 0.10 -0.25 24 1 0.10 0.14 -0.02 0.00 0.00 0.00 0.05 -0.02 -0.14 25 1 -0.05 0.01 0.22 0.00 0.00 0.00 0.00 0.08 -0.31 26 1 0.20 -0.06 0.05 0.00 0.00 0.00 -0.15 -0.18 0.24 27 1 -0.17 0.20 -0.07 0.00 0.00 0.00 0.05 0.04 0.33 28 1 0.09 0.14 0.05 0.00 0.00 0.00 -0.39 0.28 -0.20 29 1 0.01 0.13 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 30 1 0.00 -0.08 0.06 0.00 0.00 0.00 -0.02 0.04 -0.02 31 1 -0.01 0.07 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.13 -0.01 0.03 0.00 -0.01 0.00 0.01 -0.06 0.00 33 1 -0.07 0.05 0.09 0.00 0.00 0.00 -0.06 0.00 -0.02 34 1 -0.14 -0.01 0.05 0.00 0.00 0.00 0.03 -0.03 0.04 35 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 38 6 0.08 0.06 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 39 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.02 0.06 -0.01 -0.01 -0.01 0.00 41 1 0.01 0.00 0.00 0.08 0.03 0.04 -0.03 -0.01 -0.01 42 6 0.01 0.00 0.00 -0.06 -0.03 -0.02 0.02 0.01 0.01 43 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.52 0.22 -0.04 -0.01 -0.01 0.00 47 6 0.00 0.00 0.00 -0.04 -0.02 0.01 -0.01 0.00 -0.01 48 1 0.00 0.01 0.01 0.29 0.09 0.45 0.01 0.00 0.02 49 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 50 1 -0.01 0.00 -0.02 -0.15 -0.06 -0.29 -0.03 -0.01 -0.03 51 1 -0.02 -0.01 0.00 -0.45 -0.19 0.03 -0.04 -0.02 -0.01 52 1 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.00 0.01 53 1 -0.02 0.01 0.01 0.02 0.03 -0.05 0.00 -0.01 0.00 91 92 93 A A A Frequencies -- 1242.9258 1244.8119 1256.8411 Red. masses -- 2.4375 2.8257 1.6633 Frc consts -- 2.2186 2.5798 1.5480 IR Inten -- 72.2226 114.9376 116.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.06 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.08 -0.10 -0.05 4 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.01 5 6 0.01 0.00 0.01 -0.01 0.02 0.00 -0.03 -0.02 -0.04 6 8 -0.01 0.02 0.00 0.00 -0.06 -0.02 0.02 0.00 0.01 7 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.02 -0.02 0.03 8 8 0.01 0.01 -0.01 -0.03 -0.04 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 10 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 0.04 11 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.01 0.02 12 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 0.03 13 6 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 -0.03 -0.10 14 6 -0.01 -0.11 0.02 0.03 0.32 -0.06 -0.02 -0.01 -0.01 15 6 0.01 0.02 0.00 -0.02 -0.07 0.00 0.01 0.00 0.00 16 6 0.00 0.05 -0.01 -0.01 -0.14 0.02 0.00 0.01 0.00 17 1 -0.03 0.00 -0.01 0.02 0.00 0.00 0.49 0.04 0.11 18 1 0.02 0.00 0.00 0.01 0.01 0.00 -0.48 0.02 0.01 19 1 0.08 0.01 -0.05 -0.16 -0.05 0.05 -0.10 0.03 0.11 20 1 0.00 0.00 0.01 -0.01 -0.04 0.03 0.02 0.10 -0.17 21 1 -0.06 -0.09 -0.02 0.02 0.04 0.00 0.23 0.35 0.07 22 1 0.07 0.08 0.00 -0.05 -0.07 0.01 -0.25 -0.30 0.00 23 1 0.00 -0.01 0.03 0.00 0.01 -0.02 -0.07 -0.02 0.07 24 1 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.07 -0.06 0.08 25 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.01 0.01 -0.01 26 1 0.02 0.02 -0.02 -0.02 -0.02 0.02 -0.02 0.04 -0.02 27 1 0.00 0.00 -0.03 0.01 0.00 0.03 0.07 -0.11 -0.03 28 1 0.04 -0.03 0.02 -0.04 0.03 -0.02 0.05 -0.14 0.02 29 1 -0.05 0.06 -0.03 0.14 -0.19 0.09 -0.02 0.00 -0.02 30 1 -0.04 0.09 -0.05 0.11 -0.27 0.14 -0.02 0.02 0.00 31 1 0.01 0.04 -0.04 -0.02 -0.10 0.11 0.00 -0.03 0.00 32 1 -0.01 -0.11 -0.01 0.01 0.34 0.03 0.01 -0.02 0.01 33 1 -0.16 0.01 -0.04 0.45 -0.02 0.12 0.01 0.00 -0.01 34 1 0.06 -0.07 0.08 -0.16 0.20 -0.23 0.03 -0.02 0.01 35 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 -0.07 -0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 37 6 0.02 -0.02 -0.12 0.01 -0.01 -0.05 0.00 0.00 -0.01 38 6 0.00 -0.01 0.00 0.01 0.00 0.02 0.04 0.05 -0.04 39 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 40 1 -0.23 -0.13 0.02 -0.08 -0.06 0.01 0.02 -0.02 0.01 41 1 -0.37 -0.15 -0.17 -0.16 -0.06 -0.07 0.00 -0.01 -0.01 42 6 0.22 0.11 0.05 0.09 0.05 0.02 0.01 0.01 0.01 43 6 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 44 6 0.05 0.02 0.08 0.02 0.01 0.03 0.00 0.00 0.00 45 6 -0.07 -0.03 0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 46 1 -0.28 -0.11 0.05 -0.09 -0.04 0.02 -0.01 0.00 0.00 47 6 -0.06 -0.02 -0.07 -0.02 -0.01 -0.03 0.00 0.00 0.00 48 1 0.09 0.02 0.13 0.06 0.01 0.07 0.00 0.00 0.00 49 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.28 -0.11 -0.32 -0.12 -0.05 -0.14 -0.01 -0.01 -0.01 51 1 -0.36 -0.15 -0.07 -0.17 -0.07 -0.03 -0.03 -0.01 0.00 52 1 -0.05 -0.03 0.09 -0.02 -0.01 0.04 0.00 0.00 0.00 53 1 -0.04 -0.07 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 94 95 96 A A A Frequencies -- 1266.1570 1291.8969 1294.2498 Red. masses -- 1.2566 2.5708 2.5527 Frc consts -- 1.1869 2.5279 2.5194 IR Inten -- 20.6720 213.8542 103.5473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 2 8 0.00 -0.01 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.06 0.05 0.07 -0.09 -0.01 -0.01 -0.01 4 8 0.01 -0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.06 0.01 0.01 -0.03 0.03 -0.01 -0.02 6 8 0.01 0.00 0.01 -0.01 0.01 0.01 -0.05 0.00 0.01 7 6 0.01 -0.02 0.03 0.00 -0.02 0.01 -0.01 -0.03 -0.01 8 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 9 6 0.03 0.02 -0.05 0.00 -0.02 -0.03 0.00 0.01 -0.01 10 8 -0.02 -0.01 0.02 -0.01 -0.01 0.04 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 -0.08 0.06 -0.03 0.00 0.01 0.00 12 6 0.00 -0.01 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 13 6 0.00 0.04 0.01 0.22 -0.16 0.09 0.01 -0.02 0.01 14 6 -0.02 -0.01 0.00 -0.02 0.01 -0.02 0.33 -0.04 0.03 15 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.12 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.01 -0.05 0.01 -0.01 17 1 -0.39 -0.06 -0.08 0.13 0.10 0.02 0.01 0.01 0.00 18 1 0.46 0.05 0.03 -0.27 -0.11 -0.05 0.01 0.00 0.00 19 1 -0.10 0.13 0.27 0.15 0.22 0.16 -0.16 -0.14 -0.01 20 1 0.00 0.06 -0.13 0.09 0.15 -0.03 0.11 0.04 0.18 21 1 0.24 0.35 0.07 0.15 0.23 0.02 0.10 0.19 0.00 22 1 -0.36 -0.38 -0.01 -0.11 -0.04 -0.02 -0.11 -0.15 0.01 23 1 0.01 0.01 -0.03 0.25 -0.02 0.11 0.01 0.00 0.01 24 1 0.01 0.02 0.02 0.10 0.06 -0.32 0.00 0.00 -0.02 25 1 -0.01 0.02 0.02 0.09 -0.24 0.06 0.01 -0.02 0.00 26 1 0.04 -0.02 0.02 -0.18 0.12 -0.20 -0.02 0.01 -0.01 27 1 -0.02 0.02 0.01 -0.14 0.22 -0.17 -0.01 0.01 -0.01 28 1 0.02 0.03 0.01 -0.21 0.17 -0.05 -0.02 0.01 -0.01 29 1 -0.03 0.01 -0.02 -0.02 -0.02 -0.01 0.23 0.04 0.17 30 1 -0.03 0.02 0.00 -0.03 0.02 0.00 0.27 -0.07 -0.13 31 1 0.00 -0.02 0.01 0.00 -0.03 0.00 -0.02 0.36 -0.16 32 1 0.02 -0.03 0.01 0.01 0.00 0.01 -0.31 0.08 -0.13 33 1 0.01 0.00 -0.01 0.04 -0.01 -0.01 -0.35 -0.01 0.00 34 1 0.03 -0.02 0.01 0.04 -0.01 -0.01 -0.30 0.13 0.01 35 8 0.00 0.00 0.00 -0.01 0.02 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 0.01 -0.01 -0.01 -0.06 -0.09 -0.02 -0.01 0.01 0.00 39 8 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 40 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 0.00 41 1 -0.04 -0.02 -0.01 0.00 -0.01 0.00 -0.03 -0.01 0.00 42 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 97 98 99 A A A Frequencies -- 1317.5539 1322.9245 1333.3019 Red. masses -- 1.5144 1.6815 2.1835 Frc consts -- 1.5489 1.7339 2.2869 IR Inten -- 13.9527 11.6489 10.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 2 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 3 6 0.05 0.05 -0.01 0.00 0.00 0.00 0.12 0.15 -0.09 4 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 5 6 0.03 -0.03 -0.03 0.00 0.00 -0.01 -0.02 0.01 -0.03 6 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 -0.02 -0.06 0.00 0.01 0.01 0.06 0.06 0.08 8 8 -0.02 0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.03 9 6 0.03 -0.04 0.01 0.00 0.01 0.00 -0.02 0.02 -0.04 10 8 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.04 11 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 6 -0.07 0.07 -0.02 0.00 0.00 0.00 -0.05 0.10 -0.02 14 6 0.01 0.01 -0.05 0.01 0.00 0.01 0.02 0.00 0.05 15 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 17 1 0.00 -0.04 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.01 18 1 -0.18 -0.10 -0.06 0.02 0.00 0.00 -0.45 -0.27 -0.15 19 1 0.19 0.31 0.35 -0.01 0.01 0.02 0.00 0.10 0.07 20 1 0.43 0.53 0.24 -0.04 -0.05 -0.01 -0.42 -0.46 -0.23 21 1 0.06 0.02 0.01 -0.02 -0.03 0.00 0.00 0.02 0.03 22 1 0.06 0.19 -0.01 -0.04 -0.05 0.00 -0.08 -0.06 -0.03 23 1 -0.08 0.01 -0.05 0.00 0.00 0.00 -0.08 0.01 -0.06 24 1 -0.01 0.00 0.09 0.00 0.00 0.00 0.01 0.03 0.09 25 1 -0.04 0.10 -0.01 0.00 0.00 0.00 -0.06 0.13 0.01 26 1 0.08 -0.05 0.09 0.00 0.00 0.00 0.13 -0.06 0.10 27 1 0.04 -0.07 0.08 0.00 0.00 0.00 0.03 -0.07 0.09 28 1 0.09 -0.04 0.02 0.00 0.00 0.00 0.14 -0.03 0.04 29 1 -0.02 -0.04 0.00 0.01 0.01 0.00 0.03 0.04 0.01 30 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.01 -0.02 -0.03 0.00 0.01 0.00 0.00 0.05 0.03 32 1 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 33 1 0.04 -0.03 -0.05 -0.01 0.00 0.00 -0.06 0.02 0.05 34 1 0.05 0.02 -0.05 -0.01 0.00 0.00 -0.08 0.01 0.03 35 8 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 36 6 -0.01 0.00 0.01 -0.07 0.01 0.11 0.00 0.00 0.00 37 6 0.00 0.00 -0.01 0.04 -0.01 -0.13 0.00 0.00 0.00 38 6 -0.03 -0.06 -0.04 0.00 0.00 0.00 -0.08 -0.09 -0.01 39 8 0.02 0.00 0.03 0.01 0.00 0.01 0.02 0.01 0.03 40 1 -0.02 -0.01 0.00 -0.45 -0.22 0.07 0.02 0.00 0.00 41 1 0.04 0.01 0.00 0.68 0.24 -0.08 -0.01 -0.01 0.00 42 6 0.00 0.00 0.00 -0.03 -0.02 0.11 0.00 0.00 -0.01 43 6 0.00 0.00 0.00 0.03 0.01 -0.02 -0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 45 6 0.00 0.00 0.00 -0.03 -0.01 -0.05 0.00 0.00 0.01 46 1 0.00 0.00 0.00 0.12 0.05 -0.03 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.05 0.02 -0.02 -0.01 0.00 0.00 48 1 0.00 0.00 -0.01 -0.09 -0.03 -0.17 0.01 0.00 0.01 49 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.01 50 1 0.00 0.00 0.01 0.09 0.04 0.15 -0.01 0.00 -0.01 51 1 0.00 0.00 0.00 -0.20 -0.09 -0.01 0.02 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 53 1 0.00 -0.01 0.01 0.02 -0.04 0.04 -0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1341.3246 1350.1735 1370.3646 Red. masses -- 1.4956 3.1592 1.3807 Frc consts -- 1.5853 3.3932 1.5277 IR Inten -- 17.5318 51.3023 22.8349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.05 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 -0.11 0.01 0.00 -0.02 0.01 0.01 -0.01 6 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.10 0.04 0.00 0.02 0.01 0.00 0.00 0.01 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 8 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 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 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 0.02 0.01 0.02 0.01 0.00 0.01 0.01 0.00 18 1 0.12 0.08 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 19 1 -0.28 0.20 0.64 -0.08 0.03 0.13 -0.09 -0.03 0.05 20 1 -0.19 -0.12 0.02 -0.04 -0.02 -0.02 0.00 0.01 -0.01 21 1 -0.21 -0.50 0.09 -0.02 -0.05 0.01 0.01 0.02 0.00 22 1 0.09 0.11 -0.01 0.03 0.07 -0.01 0.02 0.06 -0.01 23 1 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 30 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 -0.04 0.02 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 33 1 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 34 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 35 8 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.07 0.02 -0.06 0.03 0.01 -0.02 37 6 0.00 0.00 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 38 6 0.02 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.01 39 8 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.00 -0.01 40 1 -0.01 0.01 -0.01 0.24 0.13 -0.04 0.07 0.02 -0.02 41 1 0.02 0.01 0.01 -0.66 -0.22 -0.04 -0.24 -0.09 -0.02 42 6 0.00 0.00 -0.02 -0.03 -0.01 0.21 0.00 0.00 0.07 43 6 -0.01 0.00 0.00 0.17 0.07 -0.01 -0.08 -0.03 -0.01 44 6 0.00 0.00 0.01 -0.07 -0.03 -0.11 0.06 0.02 0.07 45 6 0.01 0.00 0.01 -0.09 -0.04 -0.14 0.01 0.00 0.00 46 1 -0.01 0.00 0.00 -0.08 -0.04 0.01 0.46 0.20 -0.04 47 6 -0.01 -0.01 0.00 0.15 0.07 -0.03 -0.01 0.00 -0.02 48 1 0.01 0.01 0.02 -0.03 0.00 -0.04 -0.29 -0.10 -0.50 49 6 0.01 0.00 -0.01 -0.07 -0.03 0.14 0.04 0.02 -0.08 50 1 -0.01 0.00 -0.02 0.06 0.03 0.12 0.14 0.06 0.22 51 1 0.05 0.02 0.00 -0.29 -0.14 -0.01 -0.29 -0.12 -0.01 52 1 0.00 0.00 0.00 0.09 0.04 -0.20 -0.14 -0.06 0.29 53 1 -0.02 -0.01 0.03 0.13 0.02 -0.12 0.03 0.00 0.00 103 104 105 A A A Frequencies -- 1377.7055 1383.7217 1396.7707 Red. masses -- 1.5559 1.5163 1.5620 Frc consts -- 1.7400 1.7105 1.7954 IR Inten -- 12.2521 0.7662 10.1081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.13 -0.10 -0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 3 6 -0.04 0.00 0.02 0.02 0.02 -0.05 0.10 0.05 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.09 -0.08 0.06 0.08 0.03 0.02 -0.02 -0.02 -0.01 6 8 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.01 0.04 -0.07 -0.02 0.03 -0.15 0.01 0.00 0.01 8 8 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.05 0.00 -0.01 0.05 0.02 0.00 0.00 -0.01 10 8 0.02 0.00 0.01 0.02 0.00 0.03 -0.01 -0.01 0.00 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 -0.03 0.04 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 14 6 0.02 0.03 0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 15 6 0.00 -0.03 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 16 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 17 1 -0.02 -0.04 0.00 0.07 0.05 0.00 0.63 0.29 0.03 18 1 0.03 0.01 0.00 -0.06 -0.03 -0.01 0.48 0.24 0.19 19 1 0.67 0.34 -0.17 -0.31 -0.16 0.18 0.11 0.09 0.01 20 1 -0.03 -0.23 0.23 0.08 -0.31 0.60 -0.02 -0.02 -0.01 21 1 -0.10 -0.18 0.04 -0.06 -0.04 0.00 0.02 0.05 -0.01 22 1 -0.10 -0.36 0.05 -0.13 -0.49 0.08 -0.02 0.01 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.04 24 1 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.05 -0.04 0.02 25 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.04 26 1 -0.01 0.01 -0.01 0.02 0.00 0.01 0.10 -0.04 0.13 27 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.08 -0.17 0.06 28 1 -0.02 0.01 0.00 0.02 -0.01 0.00 0.11 -0.14 0.00 29 1 -0.01 0.08 0.01 -0.05 -0.06 -0.03 -0.01 0.04 0.00 30 1 -0.06 0.05 -0.05 0.01 -0.02 0.05 -0.02 0.03 -0.03 31 1 0.02 0.10 0.02 0.00 -0.07 -0.03 0.01 0.04 0.00 32 1 -0.04 0.06 -0.02 0.08 -0.08 0.05 -0.02 0.02 -0.02 33 1 -0.06 0.00 0.03 0.11 0.00 -0.05 -0.03 0.00 0.01 34 1 -0.06 0.05 -0.02 0.10 -0.05 0.00 -0.03 0.02 0.00 35 8 -0.02 0.01 0.01 0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.05 0.00 -0.10 -0.03 0.00 0.04 -0.02 -0.02 0.04 39 8 0.02 0.00 0.05 -0.01 0.00 -0.02 0.00 0.00 -0.01 40 1 0.04 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 41 1 -0.09 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.04 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 -0.04 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 52 1 -0.02 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 106 107 108 A A A Frequencies -- 1412.7100 1413.3707 1418.2978 Red. masses -- 1.4624 1.4378 1.3551 Frc consts -- 1.7196 1.6923 1.6061 IR Inten -- 95.8551 31.0243 41.9837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 3 6 0.01 0.00 -0.02 0.02 0.01 0.00 0.03 0.02 0.00 4 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 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 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 0.05 -0.02 -0.03 0.13 0.04 0.00 -0.06 12 6 0.02 -0.02 0.02 0.05 -0.04 0.05 0.10 -0.08 0.06 13 6 -0.01 0.02 -0.03 -0.03 0.03 -0.06 -0.05 0.03 -0.02 14 6 -0.06 0.04 -0.02 0.02 -0.02 0.01 0.00 0.00 0.00 15 6 0.03 -0.12 0.05 -0.01 0.05 -0.02 0.00 0.00 0.00 16 6 0.06 -0.02 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 17 1 0.00 0.01 0.00 0.13 0.02 0.02 0.12 0.05 0.00 18 1 -0.03 -0.02 -0.01 0.10 0.03 0.02 0.06 0.04 0.04 19 1 -0.10 -0.05 0.04 0.06 0.04 -0.02 0.02 0.02 0.01 20 1 0.02 0.00 0.04 -0.01 0.01 -0.03 -0.01 -0.03 0.02 21 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.02 0.05 -0.01 22 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 23 1 0.05 0.11 -0.16 0.11 0.27 -0.39 -0.25 -0.17 0.21 24 1 0.10 -0.01 -0.14 0.23 -0.05 -0.35 -0.11 0.01 0.20 25 1 -0.03 0.00 -0.20 -0.07 -0.02 -0.48 -0.03 0.18 0.31 26 1 -0.06 0.03 -0.09 -0.10 0.07 -0.18 -0.36 0.08 -0.29 27 1 -0.03 0.08 -0.08 -0.05 0.13 -0.17 -0.15 0.40 -0.20 28 1 -0.09 0.06 0.00 -0.18 0.09 0.00 -0.36 0.21 -0.03 29 1 -0.18 0.48 0.00 0.08 -0.20 0.00 0.01 0.00 0.00 30 1 -0.12 0.33 -0.35 0.05 -0.14 0.15 0.00 0.00 0.00 31 1 0.13 0.37 -0.16 -0.05 -0.15 0.07 0.00 0.00 0.00 32 1 -0.14 0.10 -0.09 0.05 -0.04 0.03 0.02 -0.01 0.01 33 1 -0.17 -0.04 0.02 0.06 0.02 -0.01 0.02 0.00 0.00 34 1 -0.12 0.12 -0.02 0.04 -0.04 0.01 0.02 -0.01 0.00 35 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 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 0.01 0.06 0.00 -0.01 -0.01 -0.01 -0.01 0.01 39 8 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 109 110 111 A A A Frequencies -- 1419.5447 1437.9651 1451.7037 Red. masses -- 1.3478 1.5313 3.2455 Frc consts -- 1.6002 1.8655 4.0298 IR Inten -- 41.8379 7.6166 77.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 0.03 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.00 -0.03 -0.07 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.09 -0.13 -0.09 6 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 7 6 0.00 -0.01 -0.01 0.05 0.09 -0.06 0.01 0.05 -0.01 8 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 9 6 0.00 0.01 0.00 -0.05 -0.12 0.06 -0.02 -0.04 0.01 10 8 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.01 0.00 0.00 14 6 -0.06 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.01 0.01 15 6 0.02 0.06 -0.02 0.01 0.00 0.00 -0.01 0.02 -0.02 16 6 0.14 -0.02 0.02 0.01 0.00 0.00 -0.03 0.01 0.01 17 1 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.14 0.08 -0.06 18 1 -0.02 -0.01 0.00 0.06 0.03 0.00 -0.21 -0.04 0.00 19 1 0.00 0.00 0.01 -0.03 0.02 0.10 0.42 0.47 0.28 20 1 0.04 0.03 0.03 -0.13 -0.39 0.26 -0.08 -0.16 0.11 21 1 0.00 -0.01 0.01 0.24 0.63 -0.17 0.07 0.15 0.00 22 1 -0.01 -0.05 0.00 0.16 0.36 0.01 0.09 0.11 -0.01 23 1 -0.01 -0.01 0.02 0.03 0.02 -0.03 0.08 -0.01 0.02 24 1 -0.01 0.00 0.01 -0.02 -0.03 -0.01 0.01 0.05 0.04 25 1 0.00 0.01 0.02 0.02 -0.04 -0.02 0.01 -0.03 -0.03 26 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.02 27 1 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.04 28 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 0.03 0.01 29 1 -0.05 -0.30 -0.09 -0.03 0.00 -0.02 0.09 -0.14 0.02 30 1 -0.06 -0.16 0.26 -0.03 0.00 0.01 -0.10 -0.02 0.07 31 1 -0.03 -0.18 0.05 0.01 0.02 0.00 -0.02 0.03 0.14 32 1 -0.44 0.07 -0.29 -0.04 -0.03 -0.03 0.09 -0.12 0.07 33 1 -0.45 -0.07 0.05 -0.01 0.01 0.02 0.07 -0.04 -0.15 34 1 -0.42 0.21 0.12 -0.05 -0.02 0.06 0.01 0.04 -0.05 35 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 -0.06 -0.02 36 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.01 37 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 38 6 0.00 0.00 0.02 0.00 -0.01 -0.08 0.06 0.10 0.31 39 8 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.07 0.01 -0.14 40 1 0.00 0.00 0.00 0.07 0.06 0.02 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.07 0.03 0.00 0.09 0.05 0.00 42 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 46 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.01 -0.05 51 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 52 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.01 -0.04 53 1 0.00 0.00 0.00 0.08 0.01 -0.11 0.05 0.02 -0.06 112 113 114 A A A Frequencies -- 1465.2514 1467.0794 1471.4349 Red. masses -- 1.2930 1.1961 1.0446 Frc consts -- 1.6355 1.5168 1.3325 IR Inten -- 66.5930 37.7014 0.3224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 -0.01 -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 0.01 0.01 -0.01 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 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.02 0.01 0.01 0.02 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.00 0.00 17 1 -0.02 0.02 -0.02 0.00 0.00 0.01 0.02 -0.01 0.01 18 1 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 19 1 0.05 0.05 0.04 0.03 0.02 0.00 0.00 0.00 0.00 20 1 -0.02 -0.06 0.04 0.01 0.03 -0.02 0.00 0.00 0.00 21 1 0.03 0.10 -0.06 -0.02 -0.07 0.05 0.00 -0.01 0.01 22 1 -0.02 0.06 0.00 0.02 -0.04 0.00 0.00 -0.01 0.00 23 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.13 0.15 -0.22 24 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.27 -0.39 -0.09 25 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 -0.26 0.18 26 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 0.13 -0.31 27 1 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.39 28 1 0.01 0.00 0.00 0.00 0.01 0.00 0.29 0.41 0.15 29 1 -0.21 0.02 -0.09 -0.26 0.02 -0.12 0.00 0.00 0.00 30 1 0.11 -0.10 0.07 0.13 -0.13 0.09 0.00 0.00 0.00 31 1 0.03 -0.07 -0.27 0.03 -0.07 -0.33 0.00 0.00 0.00 32 1 -0.05 0.31 -0.04 -0.04 0.37 -0.03 0.00 0.00 0.00 33 1 -0.05 0.16 0.36 -0.08 0.16 0.39 0.00 0.00 0.00 34 1 0.19 -0.20 0.06 0.21 -0.19 0.03 0.00 0.00 -0.01 35 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 37 6 0.09 0.04 0.02 -0.08 -0.04 -0.01 0.00 0.00 0.00 38 6 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.00 39 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 1 -0.25 -0.21 -0.04 0.22 0.18 0.04 0.00 0.00 0.00 41 1 -0.21 -0.11 0.00 0.19 0.10 0.00 0.00 0.00 0.00 42 6 -0.02 -0.01 -0.05 0.02 0.01 0.04 0.00 0.00 0.00 43 6 -0.01 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 44 6 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 45 6 -0.03 -0.01 -0.04 0.02 0.01 0.03 0.00 0.00 0.00 46 1 0.04 0.02 0.03 -0.04 -0.02 -0.03 0.00 0.00 0.00 47 6 0.04 0.01 0.03 -0.03 -0.01 -0.02 0.00 0.00 0.00 48 1 0.05 0.01 0.13 -0.04 -0.01 -0.10 0.00 0.00 0.00 49 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 50 1 0.10 0.04 0.17 -0.08 -0.03 -0.13 0.00 0.00 0.00 51 1 -0.06 -0.03 0.04 0.04 0.02 -0.03 0.00 0.00 0.00 52 1 -0.06 -0.03 0.15 0.04 0.02 -0.10 0.00 0.00 0.00 53 1 -0.27 -0.04 0.32 0.24 0.03 -0.28 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1475.7272 1476.8299 1489.9905 Red. masses -- 1.0578 1.0563 1.0832 Frc consts -- 1.3572 1.3574 1.4168 IR Inten -- 0.8128 1.9861 6.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.04 -0.04 -0.03 15 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.02 0.03 -0.03 0.01 -0.02 -0.01 17 1 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.01 0.01 0.01 0.05 0.04 0.01 -0.02 0.00 0.03 20 1 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.03 21 1 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.02 22 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 23 1 -0.29 -0.01 -0.01 -0.01 0.00 0.00 0.02 0.00 0.01 24 1 0.06 -0.06 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 25 1 -0.08 0.20 0.12 0.00 0.01 0.00 0.00 -0.01 -0.01 26 1 0.53 0.19 -0.24 0.01 0.01 -0.01 0.01 0.01 -0.01 27 1 0.17 -0.41 -0.32 0.00 -0.01 0.00 0.00 -0.01 0.00 28 1 -0.25 0.26 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 29 1 -0.01 -0.01 0.00 0.13 0.19 0.11 0.50 0.05 0.25 30 1 -0.01 0.00 0.01 0.28 0.01 -0.18 0.04 0.19 -0.25 31 1 0.00 0.01 0.00 -0.04 -0.22 -0.04 -0.10 -0.14 0.47 32 1 0.01 0.01 0.00 -0.28 -0.35 -0.19 -0.03 0.37 -0.02 33 1 -0.01 0.00 0.00 0.35 0.13 0.15 -0.19 0.09 0.28 34 1 0.01 0.00 -0.01 -0.20 -0.30 0.49 0.20 -0.07 -0.06 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.04 0.03 0.01 41 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 51 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.01 52 1 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.04 53 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.03 0.01 -0.04 118 119 120 A A A Frequencies -- 1493.1746 1494.4181 1495.2653 Red. masses -- 1.0874 1.0688 1.0709 Frc consts -- 1.4284 1.4063 1.4107 IR Inten -- 7.8087 7.5631 7.7673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 2 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 0.02 -0.03 -0.01 -0.02 0.01 0.00 0.01 12 6 -0.02 0.00 -0.03 -0.01 -0.03 0.01 0.00 0.01 0.00 13 6 0.04 -0.05 -0.02 -0.05 -0.01 -0.01 0.02 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.03 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 17 1 -0.01 0.03 -0.01 -0.02 0.13 -0.09 0.00 -0.03 0.02 18 1 0.00 0.03 0.03 -0.05 0.11 0.11 0.01 -0.02 -0.02 19 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.05 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 21 1 0.00 0.01 -0.02 0.00 0.01 0.00 0.01 0.03 0.00 22 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 1 -0.37 -0.09 0.10 0.40 -0.13 0.23 -0.13 0.02 -0.05 24 1 0.34 0.16 -0.29 0.12 0.37 0.29 0.00 -0.07 -0.10 25 1 -0.27 0.50 -0.01 -0.04 -0.02 -0.27 -0.02 0.05 0.06 26 1 -0.19 0.01 -0.06 0.10 0.16 -0.31 -0.04 -0.04 0.07 27 1 -0.05 0.07 0.35 0.06 -0.14 0.18 -0.02 0.04 -0.01 28 1 0.30 0.09 0.08 0.10 0.37 0.10 0.00 -0.08 -0.02 29 1 0.00 -0.03 0.00 -0.01 0.07 0.01 0.04 0.30 0.07 30 1 -0.05 0.01 0.01 0.12 -0.03 -0.03 0.54 -0.11 -0.16 31 1 0.00 0.04 0.03 -0.01 -0.10 -0.07 -0.06 -0.44 -0.25 32 1 -0.01 0.01 -0.01 0.04 -0.01 0.02 0.15 0.02 0.09 33 1 0.01 0.01 0.02 -0.04 -0.04 -0.07 -0.17 -0.14 -0.23 34 1 0.01 -0.02 0.02 -0.01 0.06 -0.06 -0.03 0.24 -0.24 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 -0.01 0.01 0.00 0.01 39 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 41 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 53 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 121 122 123 A A A Frequencies -- 1496.6864 1515.2014 1519.3147 Red. masses -- 1.8521 1.0928 1.0892 Frc consts -- 2.4444 1.4781 1.4813 IR Inten -- 6.7170 6.0226 17.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.07 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 0.00 0.00 -0.06 0.02 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 14 6 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.01 -0.01 -0.25 0.51 -0.37 -0.01 0.02 -0.02 18 1 0.00 0.01 0.01 -0.33 0.41 0.43 0.00 0.03 0.02 19 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 20 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 21 1 -0.01 0.05 -0.09 -0.01 0.00 -0.03 0.25 0.07 0.67 22 1 -0.07 0.04 0.00 -0.03 0.01 0.00 0.65 -0.20 -0.03 23 1 -0.02 0.00 -0.01 -0.11 0.05 -0.10 -0.01 0.00 0.00 24 1 0.01 -0.01 -0.02 -0.03 -0.12 -0.10 0.01 0.00 -0.01 25 1 -0.01 0.01 0.01 0.01 -0.01 0.07 -0.01 0.01 0.00 26 1 -0.01 0.00 0.01 0.03 -0.03 0.06 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 -0.05 -0.06 -0.02 0.00 0.00 0.00 29 1 0.06 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 31 1 -0.01 0.00 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 32 1 -0.01 0.09 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 -0.04 0.03 0.07 0.00 0.00 0.00 0.01 0.00 0.00 34 1 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 38 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 40 1 -0.30 -0.23 -0.07 0.02 0.02 0.00 -0.04 -0.04 0.00 41 1 -0.23 -0.12 -0.03 0.01 0.00 0.00 -0.04 -0.02 -0.01 42 6 -0.07 -0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.01 43 6 -0.04 -0.02 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 44 6 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 0.10 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.13 0.06 -0.10 -0.01 0.00 0.00 0.03 0.01 0.00 47 6 -0.08 -0.03 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 -0.01 0.00 -0.18 -0.01 0.00 -0.01 0.01 0.01 0.01 49 6 -0.05 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.01 50 1 -0.11 -0.04 -0.33 0.00 0.00 0.00 0.01 0.00 0.00 51 1 0.26 0.12 -0.09 -0.01 0.00 0.00 0.03 0.01 0.00 52 1 0.20 0.09 -0.44 0.00 0.00 0.00 0.01 0.01 -0.02 53 1 -0.20 -0.03 0.32 0.02 0.00 -0.02 -0.03 -0.01 0.03 124 125 126 A A A Frequencies -- 1539.6235 1624.2797 1652.2831 Red. masses -- 2.1982 3.1285 5.0999 Frc consts -- 3.0701 4.8630 8.2032 IR Inten -- 4.2968 360.5252 85.1921 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.02 0.01 0.05 -0.02 -0.04 -0.01 -0.01 -0.01 -0.01 22 1 0.04 -0.01 0.00 -0.02 0.00 0.00 -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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 34 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 35 8 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 36 6 0.05 0.02 -0.02 -0.21 -0.09 0.08 -0.11 -0.05 0.05 37 6 -0.01 0.01 0.04 0.26 0.10 -0.03 0.17 0.06 -0.05 38 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 39 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 40 1 -0.11 -0.11 -0.04 0.44 0.32 0.19 0.16 0.15 0.10 41 1 0.09 0.04 0.05 -0.29 -0.19 -0.08 -0.32 -0.19 -0.09 42 6 -0.11 -0.05 -0.09 -0.05 -0.02 -0.07 -0.16 -0.07 0.24 43 6 0.11 0.05 -0.04 -0.07 -0.03 0.01 0.15 0.06 -0.11 44 6 0.00 0.00 0.11 0.01 0.00 0.07 0.00 0.00 -0.18 45 6 0.03 0.01 0.14 0.05 0.02 -0.03 -0.02 -0.01 0.19 46 1 -0.43 -0.18 -0.02 0.09 0.04 0.00 -0.22 -0.09 -0.11 47 6 0.14 0.06 -0.03 0.08 0.03 -0.06 -0.11 -0.05 0.13 48 1 -0.27 -0.10 -0.30 -0.16 -0.04 -0.19 0.18 0.08 0.10 49 6 -0.07 -0.03 -0.07 -0.08 -0.03 0.11 0.12 0.06 -0.28 50 1 -0.25 -0.10 -0.31 0.03 0.02 -0.08 -0.21 -0.08 -0.07 51 1 -0.44 -0.19 -0.01 -0.10 -0.04 -0.06 0.14 0.06 0.14 52 1 -0.13 -0.06 0.02 0.07 0.03 -0.21 -0.18 -0.08 0.35 53 1 -0.09 0.00 0.16 0.10 0.01 -0.43 0.05 -0.01 -0.21 127 128 129 A A A Frequencies -- 1670.8578 3056.3915 3058.6754 Red. masses -- 5.6628 1.0578 1.0367 Frc consts -- 9.3146 5.8218 5.7143 IR Inten -- 77.7984 4.3469 10.7997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 -0.04 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 0.00 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 0.01 0.01 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.03 -0.01 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 0.01 -0.02 0.03 0.06 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.13 -0.15 19 1 0.00 0.00 0.00 -0.36 0.48 -0.30 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.05 -0.03 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.46 0.26 24 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.35 -0.28 0.19 25 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.49 -0.25 0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.19 -0.10 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.10 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.19 29 1 0.00 0.00 0.00 -0.20 -0.04 0.38 0.01 0.00 -0.01 30 1 0.00 0.00 0.00 -0.15 -0.27 -0.26 0.01 0.01 0.01 31 1 0.00 0.00 0.00 0.43 -0.07 0.05 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.03 0.00 -0.05 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.02 0.04 0.03 0.00 0.00 0.00 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.03 0.02 0.02 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 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.17 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.27 0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.21 0.09 0.21 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.20 -0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.34 -0.15 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.26 -0.11 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.15 -0.05 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.11 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.09 0.04 0.32 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.28 0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.14 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3061.8718 3063.6547 3065.0520 Red. masses -- 1.0606 1.0462 1.0539 Frc consts -- 5.8584 5.7853 5.8333 IR Inten -- 45.7762 41.4012 19.6114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.05 -0.03 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 0.03 -0.04 0.03 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 0.00 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 0.01 0.01 0.00 -0.02 12 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.02 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 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 0.02 0.06 -0.07 -0.17 0.07 -0.09 -0.22 18 1 0.00 0.03 -0.04 0.04 -0.36 0.42 0.06 -0.47 0.55 19 1 -0.38 0.51 -0.31 -0.02 0.03 -0.02 -0.02 0.02 -0.01 20 1 0.06 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 0.02 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 -0.09 -0.05 -0.01 0.20 0.11 24 1 -0.01 0.01 0.00 -0.07 0.06 -0.04 0.14 -0.12 0.08 25 1 0.01 0.01 0.00 0.09 0.04 -0.01 -0.22 -0.11 0.01 26 1 0.00 0.01 0.01 0.03 -0.40 -0.22 -0.02 0.25 0.14 27 1 -0.01 -0.01 0.00 0.41 0.21 -0.01 -0.26 -0.13 0.01 28 1 0.00 0.00 -0.01 -0.13 -0.06 0.42 0.08 0.04 -0.27 29 1 0.20 0.04 -0.38 0.01 0.00 -0.01 0.01 0.00 -0.01 30 1 0.14 0.26 0.25 0.00 0.01 0.01 0.00 0.01 0.01 31 1 -0.35 0.05 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 32 1 -0.04 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.01 33 1 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3071.1835 3072.7992 3119.2861 Red. masses -- 1.0600 1.0391 1.0875 Frc consts -- 5.8905 5.7804 6.2341 IR Inten -- 23.8398 23.4483 33.6383 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 0.01 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 -0.06 0.04 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 0.03 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 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 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.04 -0.03 0.03 -0.04 0.03 0.05 -0.06 0.04 20 1 -0.06 0.04 0.03 0.01 0.00 0.00 0.73 -0.48 -0.32 21 1 0.74 -0.37 -0.28 -0.15 0.08 0.06 -0.06 0.03 0.02 22 1 0.00 0.05 0.43 0.00 -0.01 -0.09 0.01 0.03 0.33 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 0.01 -0.05 -0.01 0.09 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 31 1 0.01 0.00 0.00 0.10 -0.02 0.01 0.00 0.00 0.00 32 1 -0.06 0.00 0.11 -0.29 -0.01 0.54 0.00 0.00 0.00 33 1 -0.01 0.08 -0.04 -0.03 0.36 -0.16 0.00 0.00 0.00 34 1 -0.05 -0.09 -0.08 -0.25 -0.43 -0.39 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3142.0709 3142.6451 3142.6629 Red. masses -- 1.1044 1.1035 1.1036 Frc consts -- 6.4241 6.4214 6.4216 IR Inten -- 61.4088 0.6846 11.1299 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 0.02 -0.02 -0.01 -0.01 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 -0.02 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 -0.02 0.02 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.02 0.04 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.25 0.17 0.11 0.07 -0.05 -0.03 -0.01 0.00 0.00 21 1 -0.36 0.18 0.12 0.09 -0.04 -0.03 -0.01 0.00 0.00 22 1 0.02 0.08 0.81 0.00 -0.02 -0.19 0.00 0.00 0.02 23 1 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.03 0.60 0.35 24 1 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.04 0.02 -0.02 25 1 0.00 0.00 0.00 0.02 0.01 0.00 0.55 0.27 -0.05 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.22 -0.12 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.23 -0.11 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 -0.08 -0.02 0.14 -0.30 -0.07 0.56 0.01 0.00 -0.02 30 1 0.05 0.09 0.08 0.20 0.38 0.34 -0.01 -0.01 -0.01 31 1 -0.05 0.01 -0.01 -0.15 0.02 -0.03 0.01 0.00 0.00 32 1 0.03 0.00 -0.06 0.15 0.01 -0.28 -0.01 0.00 0.01 33 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 34 1 -0.03 -0.05 -0.05 -0.13 -0.21 -0.18 0.00 0.01 0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3144.5444 3150.2696 3150.4837 Red. masses -- 1.1031 1.1033 1.1027 Frc consts -- 6.4265 6.4512 6.4487 IR Inten -- 33.2177 28.7766 43.7805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.07 0.05 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 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 -0.09 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.07 17 1 0.00 0.00 0.00 0.02 -0.03 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.02 -0.03 0.02 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.31 -0.19 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.58 -0.48 0.34 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.33 0.18 -0.03 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 -0.06 -0.03 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.15 -0.07 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.03 -0.01 0.10 0.00 0.00 0.00 29 1 0.13 0.03 -0.27 0.00 0.00 0.00 -0.14 -0.03 0.26 30 1 0.16 0.33 0.31 0.00 0.00 0.00 0.13 0.25 0.23 31 1 0.79 -0.13 0.10 0.00 0.00 0.00 0.04 -0.01 0.00 32 1 0.05 0.00 -0.09 0.00 0.00 0.00 -0.30 -0.02 0.54 33 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 34 1 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.25 0.42 0.36 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3151.1655 3155.6156 3160.6679 Red. masses -- 1.1030 1.1044 1.1005 Frc consts -- 6.4529 6.4794 6.4774 IR Inten -- 42.4266 33.7117 10.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.09 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 -0.03 -0.02 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 12 6 -0.04 -0.07 -0.02 0.05 -0.01 -0.08 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.27 0.39 0.82 18 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.21 0.22 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 -0.01 23 1 -0.01 0.17 0.10 0.00 0.05 0.03 0.00 -0.02 -0.01 24 1 0.09 -0.08 0.05 -0.07 0.06 -0.04 0.05 -0.04 0.03 25 1 0.28 0.14 -0.02 -0.03 -0.02 0.00 0.02 0.01 0.00 26 1 -0.05 0.56 0.30 -0.02 0.39 0.19 0.00 -0.02 -0.01 27 1 0.59 0.29 -0.01 -0.32 -0.17 -0.01 0.00 0.00 0.00 28 1 0.00 -0.01 -0.03 -0.23 -0.12 0.77 0.00 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 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 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 145 146 147 A A A Frequencies -- 3186.0043 3189.6722 3191.2561 Red. masses -- 1.0631 1.0856 1.0993 Frc consts -- 6.3582 6.5076 6.5962 IR Inten -- 16.9846 15.2671 11.8879 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 -0.01 -0.08 0.04 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 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.14 -0.01 -0.26 33 1 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.09 0.83 -0.37 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.17 0.17 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.04 0.02 -0.02 -0.03 -0.01 0.03 0.00 0.00 0.00 37 6 0.00 -0.01 -0.04 0.01 -0.01 -0.07 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 -0.13 0.10 0.57 0.10 -0.07 -0.44 0.00 0.00 0.02 41 1 -0.08 0.10 0.53 -0.12 0.15 0.78 0.00 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 -0.06 -0.01 0.00 -0.13 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.05 0.02 -0.04 -0.07 -0.04 0.05 -0.01 0.00 0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 -0.04 -0.02 0.03 0.00 0.00 0.00 51 1 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.03 0.01 0.02 0.01 0.01 0.01 53 1 -0.33 -0.36 -0.30 0.18 0.19 0.16 -0.01 -0.01 -0.01 148 149 150 A A A Frequencies -- 3195.1917 3200.8382 3208.3397 Red. masses -- 1.0878 1.0883 1.0913 Frc consts -- 6.5430 6.5693 6.6182 IR Inten -- 3.7050 0.8465 8.1062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 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 -0.05 0.01 -0.01 -0.05 0.01 -0.01 -0.04 41 1 -0.02 0.03 0.15 0.00 0.00 -0.02 -0.01 0.01 0.04 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 -0.06 0.00 0.00 0.04 0.00 0.00 -0.03 44 6 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.04 -0.02 0.03 45 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 0.01 -0.01 46 1 0.03 0.01 0.73 -0.02 0.00 -0.48 0.01 0.00 0.31 47 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.03 48 1 0.07 0.04 -0.05 0.31 0.15 -0.22 0.47 0.23 -0.34 49 6 0.02 0.01 0.01 0.03 0.01 0.02 -0.04 -0.02 -0.02 50 1 0.38 0.17 -0.27 0.02 0.01 -0.01 -0.28 -0.12 0.19 51 1 0.01 0.00 0.23 0.03 0.00 0.58 0.01 0.00 0.29 52 1 -0.29 -0.12 -0.16 -0.41 -0.17 -0.23 0.44 0.18 0.24 53 1 0.02 0.02 0.01 0.03 0.04 0.03 0.03 0.04 0.03 151 152 153 A A A Frequencies -- 3216.8194 3224.6479 3284.0593 Red. masses -- 1.0958 1.0995 1.1173 Frc consts -- 6.6807 6.7363 7.0999 IR Inten -- 29.0133 30.9630 1.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.08 37 6 0.00 0.00 0.00 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 0.00 0.00 0.02 0.00 0.00 -0.01 -0.16 0.10 0.62 41 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 0.08 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 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 44 6 0.04 0.02 -0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 45 6 0.04 0.02 -0.03 0.03 0.01 -0.02 0.00 0.00 0.00 46 1 0.01 0.00 0.26 0.01 0.00 0.17 0.00 0.00 0.00 47 6 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 48 1 -0.40 -0.20 0.29 0.27 0.14 -0.20 -0.02 -0.01 0.01 49 6 0.01 0.01 0.01 0.04 0.02 0.02 0.00 0.00 0.00 50 1 -0.49 -0.21 0.34 -0.36 -0.15 0.25 0.00 0.00 0.00 51 1 0.03 0.00 0.45 -0.03 0.00 -0.56 0.00 0.00 0.00 52 1 -0.16 -0.07 -0.10 -0.45 -0.18 -0.25 0.00 0.00 0.00 53 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.44 0.47 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 8 and mass 15.99491 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4909.36742******************** X 0.99997 0.00478 -0.00603 Y -0.00488 0.99983 -0.01799 Z 0.00594 0.01802 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01764 0.00660 0.00583 Rotational constants (GHZ): 0.36761 0.13742 0.12146 1 imaginary frequencies ignored. Zero-point vibrational energy 1153384.5 (Joules/Mol) 275.66551 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.92 57.27 82.24 86.82 103.11 (Kelvin) 126.71 132.45 135.39 177.04 206.84 244.91 250.23 276.53 294.50 295.64 304.92 357.07 363.12 365.08 397.14 413.10 417.56 435.44 461.92 479.61 495.36 526.12 554.81 568.80 589.09 599.78 615.74 640.62 654.43 680.24 705.04 723.52 754.70 790.84 819.45 838.19 908.58 912.66 972.07 982.63 1011.53 1029.18 1079.26 1090.31 1151.71 1173.05 1187.77 1196.42 1218.61 1253.37 1270.09 1281.68 1317.23 1343.76 1353.06 1354.16 1386.16 1409.77 1434.40 1445.27 1447.16 1454.95 1457.73 1459.41 1470.42 1471.89 1487.63 1490.35 1516.40 1539.37 1545.73 1573.05 1594.66 1612.02 1622.58 1625.07 1651.87 1681.22 1699.00 1709.34 1718.00 1738.08 1748.72 1787.69 1788.29 1791.00 1808.31 1821.72 1858.75 1862.13 1895.66 1903.39 1918.32 1929.86 1942.60 1971.65 1982.21 1990.86 2009.64 2032.57 2033.52 2040.61 2042.41 2068.91 2088.68 2108.17 2110.80 2117.06 2123.24 2124.83 2143.76 2148.34 2150.13 2151.35 2153.40 2180.03 2185.95 2215.17 2336.97 2377.26 2403.99 4397.46 4400.75 4405.35 4407.91 4409.92 4418.74 4421.07 4487.95 4520.73 4521.56 4521.59 4524.29 4532.53 4532.84 4533.82 4540.22 4547.49 4583.94 4589.22 4591.50 4597.16 4605.29 4616.08 4628.28 4639.54 4725.02 Zero-point correction= 0.439301 (Hartree/Particle) Thermal correction to Energy= 0.464184 Thermal correction to Enthalpy= 0.465128 Thermal correction to Gibbs Free Energy= 0.386009 Sum of electronic and zero-point Energies= -1303.670886 Sum of electronic and thermal Energies= -1303.646003 Sum of electronic and thermal Enthalpies= -1303.645059 Sum of electronic and thermal Free Energies= -1303.724178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.280 98.802 166.521 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.215 Vibrational 289.503 92.840 87.623 Vibration 1 0.593 1.984 5.887 Vibration 2 0.594 1.981 5.269 Vibration 3 0.596 1.975 4.553 Vibration 4 0.597 1.973 4.446 Vibration 5 0.598 1.968 4.107 Vibration 6 0.601 1.958 3.703 Vibration 7 0.602 1.955 3.616 Vibration 8 0.603 1.953 3.573 Vibration 9 0.610 1.930 3.052 Vibration 10 0.616 1.909 2.753 Vibration 11 0.625 1.879 2.433 Vibration 12 0.627 1.875 2.393 Vibration 13 0.634 1.851 2.207 Vibration 14 0.640 1.833 2.091 Vibration 15 0.640 1.832 2.083 Vibration 16 0.643 1.823 2.027 Vibration 17 0.662 1.766 1.744 Vibration 18 0.664 1.759 1.714 Vibration 19 0.665 1.756 1.704 Vibration 20 0.678 1.718 1.558 Vibration 21 0.684 1.698 1.491 Vibration 22 0.686 1.692 1.473 Vibration 23 0.694 1.669 1.402 Vibration 24 0.707 1.633 1.305 Vibration 25 0.715 1.609 1.244 Vibration 26 0.723 1.587 1.192 Vibration 27 0.739 1.543 1.098 Vibration 28 0.754 1.501 1.017 Vibration 29 0.762 1.480 0.980 Vibration 30 0.774 1.450 0.929 Vibration 31 0.780 1.434 0.903 Vibration 32 0.789 1.409 0.865 Vibration 33 0.805 1.371 0.810 Vibration 34 0.813 1.350 0.781 Vibration 35 0.830 1.310 0.730 Vibration 36 0.846 1.272 0.684 Vibration 37 0.858 1.244 0.651 Vibration 38 0.880 1.196 0.600 Vibration 39 0.905 1.140 0.545 Vibration 40 0.926 1.097 0.505 Vibration 41 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.280902-177 -177.551445 -408.827311 Total V=0 0.325490D+25 24.512538 56.442204 Vib (Bot) 0.877082-193 -193.056960 -444.530078 Vib (Bot) 1 0.710642D+01 0.851651 1.960999 Vib (Bot) 2 0.519788D+01 0.715826 1.648250 Vib (Bot) 3 0.361381D+01 0.557965 1.284763 Vib (Bot) 4 0.342191D+01 0.534269 1.230200 Vib (Bot) 5 0.287710D+01 0.458954 1.056781 Vib (Bot) 6 0.233548D+01 0.368376 0.848216 Vib (Bot) 7 0.223262D+01 0.348814 0.803174 Vib (Bot) 8 0.218331D+01 0.339115 0.780841 Vib (Bot) 9 0.165956D+01 0.219993 0.506554 Vib (Bot) 10 0.141293D+01 0.150121 0.345665 Vib (Bot) 11 0.118382D+01 0.073284 0.168743 Vib (Bot) 12 0.115724D+01 0.063422 0.146034 Vib (Bot) 13 0.104047D+01 0.017230 0.039675 Vib (Bot) 14 0.972370D+00 -0.012168 -0.028019 Vib (Bot) 15 0.968343D+00 -0.013971 -0.032169 Vib (Bot) 16 0.936449D+00 -0.028516 -0.065661 Vib (Bot) 17 0.787104D+00 -0.103968 -0.239395 Vib (Bot) 18 0.772448D+00 -0.112131 -0.258191 Vib (Bot) 19 0.767804D+00 -0.114750 -0.264221 Vib (Bot) 20 0.697993D+00 -0.156149 -0.359547 Vib (Bot) 21 0.667087D+00 -0.175818 -0.404835 Vib (Bot) 22 0.658849D+00 -0.181214 -0.417260 Vib (Bot) 23 0.627436D+00 -0.202431 -0.466114 Vib (Bot) 24 0.585148D+00 -0.232734 -0.535890 Vib (Bot) 25 0.559357D+00 -0.252311 -0.580968 Vib (Bot) 26 0.537854D+00 -0.269336 -0.620168 Vib (Bot) 27 0.499343D+00 -0.301601 -0.694462 Vib (Bot) 28 0.467026D+00 -0.330659 -0.761370 Vib (Bot) 29 0.452380D+00 -0.344496 -0.793232 Vib (Bot) 30 0.432287D+00 -0.364228 -0.838666 Vib (Bot) 31 0.422219D+00 -0.374463 -0.862232 Vib (Bot) 32 0.407787D+00 -0.389566 -0.897009 Vib (Bot) 33 0.386626D+00 -0.412709 -0.950297 Vib (Bot) 34 0.375531D+00 -0.425354 -0.979414 Vib (Bot) 35 0.355920D+00 -0.448648 -1.033050 Vib (Bot) 36 0.338351D+00 -0.470632 -1.083671 Vib (Bot) 37 0.325994D+00 -0.486790 -1.120876 Vib (Bot) 38 0.306438D+00 -0.513658 -1.182741 Vib (Bot) 39 0.285599D+00 -0.544244 -1.253167 Vib (Bot) 40 0.270348D+00 -0.568077 -1.308046 Vib (Bot) 41 0.260894D+00 -0.583536 -1.343640 Vib (V=0) 0.101630D+10 9.007023 20.739438 Vib (V=0) 1 0.762399D+01 0.882182 2.031300 Vib (V=0) 2 0.572187D+01 0.757538 1.744296 Vib (V=0) 3 0.414824D+01 0.617863 1.422683 Vib (V=0) 4 0.395825D+01 0.597503 1.375802 Vib (V=0) 5 0.342022D+01 0.534054 1.229705 Vib (V=0) 6 0.288840D+01 0.460657 1.060703 Vib (V=0) 7 0.278792D+01 0.445280 1.025296 Vib (V=0) 8 0.273983D+01 0.437723 1.007896 Vib (V=0) 9 0.223325D+01 0.348937 0.803457 Vib (V=0) 10 0.199879D+01 0.300767 0.692542 Vib (V=0) 11 0.178508D+01 0.251657 0.579461 Vib (V=0) 12 0.176063D+01 0.245669 0.565673 Vib (V=0) 13 0.165438D+01 0.218634 0.503423 Vib (V=0) 14 0.159339D+01 0.202322 0.465864 Vib (V=0) 15 0.158981D+01 0.201346 0.463615 Vib (V=0) 16 0.156157D+01 0.193562 0.445693 Vib (V=0) 17 0.143249D+01 0.156091 0.359412 Vib (V=0) 18 0.142015D+01 0.152334 0.350762 Vib (V=0) 19 0.141625D+01 0.151141 0.348016 Vib (V=0) 20 0.135860D+01 0.133092 0.306455 Vib (V=0) 21 0.133367D+01 0.125048 0.287934 Vib (V=0) 22 0.132709D+01 0.122901 0.282991 Vib (V=0) 23 0.130229D+01 0.114709 0.264127 Vib (V=0) 24 0.126967D+01 0.103692 0.238760 Vib (V=0) 25 0.125025D+01 0.096998 0.223346 Vib (V=0) 26 0.123436D+01 0.091442 0.210554 Vib (V=0) 27 0.120664D+01 0.081579 0.187842 Vib (V=0) 28 0.118419D+01 0.073421 0.169057 Vib (V=0) 29 0.117428D+01 0.069770 0.160652 Vib (V=0) 30 0.116096D+01 0.064818 0.149250 Vib (V=0) 31 0.115442D+01 0.062365 0.143600 Vib (V=0) 32 0.114521D+01 0.058884 0.135584 Vib (V=0) 33 0.113204D+01 0.053863 0.124025 Vib (V=0) 34 0.112532D+01 0.051276 0.118066 Vib (V=0) 35 0.111374D+01 0.046784 0.107725 Vib (V=0) 36 0.110372D+01 0.042860 0.098689 Vib (V=0) 37 0.109689D+01 0.040161 0.092475 Vib (V=0) 38 0.108643D+01 0.036003 0.082900 Vib (V=0) 39 0.107582D+01 0.031739 0.073082 Vib (V=0) 40 0.106841D+01 0.028737 0.066170 Vib (V=0) 41 0.106397D+01 0.026931 0.062010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.110798D+08 7.044532 16.220635 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001719 -0.000004294 -0.000000204 2 8 0.000002145 -0.000002290 0.000005514 3 6 0.000000565 -0.000001652 0.000000642 4 8 -0.000001184 -0.000002690 0.000002420 5 6 -0.000000768 -0.000000650 -0.000000901 6 8 -0.000002446 0.000001190 -0.000000732 7 6 -0.000000406 0.000000253 -0.000000013 8 8 -0.000000194 -0.000000039 -0.000002013 9 6 0.000000685 0.000000092 0.000000240 10 8 0.000001319 -0.000000270 0.000000376 11 6 -0.000002454 -0.000001167 0.000008395 12 6 0.000002470 -0.000004224 0.000000406 13 6 0.000001369 -0.000002771 0.000001754 14 6 -0.000001272 0.000000445 -0.000002069 15 6 -0.000003524 -0.000000539 -0.000002336 16 6 -0.000000016 -0.000000154 -0.000002795 17 1 -0.000001416 0.000002529 0.000004726 18 1 -0.000000621 0.000000355 -0.000001166 19 1 -0.000000381 -0.000000548 0.000000037 20 1 -0.000000458 -0.000000268 -0.000000088 21 1 -0.000000198 0.000000692 -0.000000219 22 1 0.000000547 0.000000431 -0.000000157 23 1 0.000001191 -0.000010813 -0.000003364 24 1 -0.000005372 0.000002904 -0.000001133 25 1 0.000009818 0.000004061 0.000000297 26 1 -0.000001018 0.000003465 0.000002766 27 1 -0.000004273 -0.000003493 0.000001131 28 1 0.000000023 -0.000001554 0.000000122 29 1 -0.000001583 0.000000231 -0.000000389 30 1 -0.000000925 0.000000504 -0.000000825 31 1 0.000000505 -0.000000746 -0.000000288 32 1 -0.000003069 0.000001272 0.000002257 33 1 -0.000000164 0.000003820 -0.000001927 34 1 -0.000000259 -0.000000237 -0.000001040 35 8 -0.000003779 -0.000001234 0.000000181 36 6 -0.000011094 0.000004727 0.000015799 37 6 0.000025375 0.000004094 -0.000007528 38 6 -0.000000075 -0.000001104 0.000001995 39 8 0.000002345 -0.000004174 0.000003011 40 1 -0.000000856 -0.000000706 -0.000001413 41 1 0.000001079 0.000000296 -0.000000396 42 6 0.000005227 0.000001800 -0.000002713 43 6 -0.000001111 0.000001982 0.000000286 44 6 0.000002530 0.000001494 -0.000001619 45 6 -0.000000246 0.000002500 -0.000003000 46 1 -0.000000591 0.000001030 -0.000000203 47 6 0.000002273 0.000002948 -0.000002862 48 1 0.000001869 0.000001345 -0.000000740 49 6 -0.000000277 0.000002742 -0.000001469 50 1 -0.000001546 0.000000960 -0.000000386 51 1 0.000001020 0.000001129 -0.000001190 52 1 -0.000000283 0.000001120 -0.000001432 53 1 -0.000012217 -0.000004799 -0.000005745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025375 RMS 0.000003677 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 --- -0.15620 0.00015 0.00023 0.00057 0.00060 Eigenvalues --- 0.00101 0.00119 0.00133 0.00152 0.00163 Eigenvalues --- 0.00181 0.00213 0.00253 0.00271 0.00316 Eigenvalues --- 0.00412 0.00461 0.00641 0.00697 0.00766 Eigenvalues --- 0.00897 0.00977 0.01135 0.01413 0.01503 Eigenvalues --- 0.01621 0.01727 0.02129 0.02258 0.02455 Eigenvalues --- 0.02555 0.02673 0.02994 0.03088 0.03290 Eigenvalues --- 0.03329 0.03643 0.03830 0.04174 0.04533 Eigenvalues --- 0.04720 0.04860 0.05142 0.05317 0.05422 Eigenvalues --- 0.05518 0.05598 0.05812 0.05905 0.06010 Eigenvalues --- 0.06212 0.06464 0.06641 0.06829 0.07029 Eigenvalues --- 0.07353 0.07435 0.07832 0.08312 0.08467 Eigenvalues --- 0.08762 0.09207 0.09662 0.09931 0.10100 Eigenvalues --- 0.10277 0.10530 0.10577 0.10734 0.11251 Eigenvalues --- 0.11574 0.11665 0.12189 0.12444 0.12807 Eigenvalues --- 0.13132 0.13601 0.13644 0.14916 0.15677 Eigenvalues --- 0.16537 0.16922 0.17319 0.17857 0.18475 Eigenvalues --- 0.18596 0.19578 0.20604 0.20736 0.20914 Eigenvalues --- 0.21843 0.22049 0.22518 0.23462 0.24737 Eigenvalues --- 0.25372 0.26559 0.28061 0.30610 0.30653 Eigenvalues --- 0.32792 0.36662 0.37148 0.38521 0.41730 Eigenvalues --- 0.43966 0.45257 0.45500 0.45836 0.49615 Eigenvalues --- 0.51761 0.54383 0.54894 0.56149 0.58641 Eigenvalues --- 0.60851 0.61868 0.63270 0.64831 0.67142 Eigenvalues --- 0.68378 0.70484 0.70984 0.74409 0.74848 Eigenvalues --- 0.76237 0.78342 0.79108 0.79604 0.79976 Eigenvalues --- 0.81069 0.83108 0.83921 0.84516 0.84890 Eigenvalues --- 0.85631 0.86112 0.86221 0.87789 0.89178 Eigenvalues --- 0.89724 0.90177 0.91278 0.93405 0.94165 Eigenvalues --- 0.99955 1.02123 1.02884 1.10635 1.13935 Eigenvalues --- 1.26721 1.30314 1.31699 Eigenvectors required to have negative eigenvalues: X35 Z35 Y35 Y36 X36 1 0.48986 0.47841 -0.40449 0.29962 -0.26502 Y39 X39 Z38 Z36 Y37 1 0.22972 -0.20407 -0.18589 -0.16720 0.11634 Angle between quadratic step and forces= 86.62 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000011 -0.000013 0.000014 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.28111 0.00000 0.00000 -0.00008 -0.00007 -5.28118 Y1 -3.06637 0.00000 0.00000 0.00000 -0.00002 -3.06639 Z1 0.00221 0.00000 0.00000 0.00009 0.00012 0.00233 X2 -7.80318 0.00000 0.00000 -0.00004 -0.00002 -7.80321 Y2 -2.26455 0.00000 0.00000 0.00004 0.00003 -2.26453 Z2 -0.35122 0.00001 0.00000 -0.00010 -0.00007 -0.35129 X3 -3.76371 0.00000 0.00000 -0.00005 -0.00003 -3.76374 Y3 -0.62436 0.00000 0.00000 -0.00003 -0.00005 -0.62441 Z3 0.36393 0.00000 0.00000 0.00012 0.00014 0.36408 X4 -5.61516 0.00000 0.00000 -0.00001 0.00000 -5.61516 Y4 1.29122 0.00000 0.00000 0.00001 -0.00001 1.29121 Z4 0.42251 0.00000 0.00000 0.00002 0.00005 0.42256 X5 -0.78197 0.00000 0.00000 0.00001 0.00001 -0.78196 Y5 2.64472 0.00000 0.00000 -0.00008 -0.00009 2.64463 Z5 -1.35702 0.00000 0.00000 0.00015 0.00017 -1.35685 X6 1.77403 0.00000 0.00000 0.00001 0.00001 1.77404 Y6 2.74992 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1.65803 Z12 -0.68809 0.00000 0.00000 -0.00046 -0.00043 -0.68852 X13 -8.03837 0.00000 0.00000 -0.00007 -0.00006 -8.03843 Y13 0.14819 0.00000 0.00000 0.00008 0.00007 0.14826 Z13 0.77482 0.00000 0.00000 -0.00020 -0.00017 0.77465 X14 2.84460 0.00000 0.00000 -0.00003 -0.00002 2.84458 Y14 4.79449 0.00000 0.00000 -0.00004 -0.00005 4.79444 Z14 -0.72264 0.00000 0.00000 0.00018 0.00019 -0.72246 X15 2.37267 0.00000 0.00000 -0.00010 -0.00010 2.37258 Y15 7.30132 0.00000 0.00000 -0.00004 -0.00005 7.30127 Z15 -2.05936 0.00000 0.00000 0.00020 0.00021 -2.05915 X16 5.61622 0.00000 0.00000 -0.00002 -0.00001 5.61620 Y16 4.26589 0.00000 0.00000 0.00003 0.00002 4.26591 Z16 -0.29940 0.00000 0.00000 0.00016 0.00017 -0.29924 X17 -4.67949 0.00000 0.00000 0.00000 0.00001 -4.67948 Y17 -4.09402 0.00000 0.00000 -0.00005 -0.00006 -4.09408 Z17 -1.67415 0.00000 0.00000 0.00017 0.00019 -1.67396 X18 -5.07092 0.00000 0.00000 -0.00024 -0.00022 -5.07114 Y18 -4.25156 0.00000 0.00000 0.00004 0.00002 -4.25154 Z18 1.68362 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hours 7 minutes 45.2 seconds. File lengths (MBytes): RWF= 2230 Int= 0 D2E= 0 Chk= 52 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 05:31:18 2013.