Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/80178/Gau-14678.inp" -scrdir="/home/rzepa/run/80178/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14679. 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.5416579.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) scrf=( cpcm,solvent=water) integral=grid=ultrafine output=wfn ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=10,26=4,38=1/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=10,26=4/3(2); 2/29=1/2; 99/6=100,12=1/99; 2/29=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/7=1/1,2,3,16; 1/5=1,11=1,14=-1,18=10,26=4/3(-5); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/6=100,9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.83562 1.44172 -1.42029 O 1.59056 2.32839 -0.6061 C -0.45438 1.19617 -0.62687 O -0.27712 1.93139 0.556 C -1.99702 -0.34879 0.61638 O -2.53171 -1.64879 0.67141 C -3.15365 0.48298 0.05298 O -3.75989 -0.44821 -0.82649 C -2.7546 1.76235 -0.65764 O -1.54395 1.66274 -1.39536 C 0.02179 4.16868 -0.36906 C 1.39479 3.32322 1.56545 C 0.68403 2.95891 0.28191 C -3.68147 -1.71574 -0.19259 C -4.91038 -1.97024 0.66979 C -3.47721 -2.77521 -1.2545 H 1.4074 0.5265 -1.56353 H 0.59092 1.8895 -2.38613 H -1.72674 -0.01747 1.61718 H -3.8482 0.74694 0.86066 H -3.52628 2.03736 -1.37561 H -2.66556 2.5599 0.08553 H -0.72894 4.58625 0.30481 H -0.46594 3.89219 -1.30369 H 0.77671 4.93087 -0.57074 H 0.68785 3.7735 2.26396 H 2.1828 4.04733 1.35309 H 1.83983 2.44475 2.03223 H -4.79225 -2.90879 1.21502 H -5.80106 -2.03802 0.04178 H -5.04679 -1.16552 1.39494 H -3.3896 -3.7573 -0.78544 H -2.56436 -2.55112 -1.80429 H -4.33072 -2.78929 -1.93577 O -0.7466 -1.06071 -1.37241 C 2.04293 -0.49791 1.2518 H 1.97213 0.58339 1.25178 C 1.18591 -1.18825 2.05962 C -0.77003 -0.27049 -0.30263 O 0.3385 -1.08031 0.0756 H 1.24346 -2.27082 2.0966 C 3.10999 -1.0483 0.4199 C 3.86188 -0.15913 -0.35726 C 3.40777 -2.41533 0.36074 C 4.88288 -0.62249 -1.17594 H 3.62497 0.89944 -0.32274 C 4.42695 -2.87592 -0.45836 H 2.84668 -3.1258 0.95613 C 5.16729 -1.98231 -1.22891 H 5.45508 0.0774 -1.77371 H 4.64823 -3.93623 -0.49592 H 5.96393 -2.3473 -1.86686 H 0.55631 -0.71926 2.78664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 318. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849469 1.396204 -1.318974 2 8 0 1.601290 2.299478 -0.520305 3 6 0 -0.443954 1.167632 -0.526052 4 8 0 -0.271416 1.927362 0.641943 5 6 0 -1.992381 -0.350590 0.742685 6 8 0 -2.527773 -1.649009 0.822599 7 6 0 -3.146324 0.469547 0.157155 8 8 0 -3.749194 -0.479650 -0.705221 9 6 0 -2.743818 1.733684 -0.578355 10 8 0 -1.530109 1.618348 -1.308713 11 6 0 0.032199 4.144754 -0.328387 12 6 0 1.396733 3.339521 1.629138 13 6 0 0.691255 2.948669 0.350506 14 6 0 -3.673906 -1.733682 -0.044652 15 6 0 -4.906524 -1.969764 0.817660 16 6 0 -3.465549 -2.815155 -1.083325 17 1 0 1.421513 0.478028 -1.440647 18 1 0 0.609002 1.823774 -2.294984 19 1 0 -1.726202 0.001500 1.737478 20 1 0 -3.844181 0.750514 0.956203 21 1 0 -3.512371 1.993839 -1.305157 22 1 0 -2.657624 2.546558 0.148362 23 1 0 -0.721211 4.576516 0.333433 24 1 0 -0.451680 3.848932 -1.259084 25 1 0 0.788243 4.902357 -0.542756 26 1 0 0.687012 3.804482 2.315097 27 1 0 2.185896 4.058813 1.405025 28 1 0 1.839476 2.470869 2.116042 29 1 0 -4.791039 -2.896758 1.382867 30 1 0 -5.794583 -2.050409 0.187451 31 1 0 -5.045702 -1.150040 1.525255 32 1 0 -3.380281 -3.787260 -0.593488 33 1 0 -2.550308 -2.602859 -1.633825 34 1 0 -4.316192 -2.843233 -1.767756 35 8 0 -0.733844 -1.104250 -1.225507 36 6 0 2.044798 -0.487506 1.398126 37 1 0 1.974392 0.593574 1.375221 38 6 0 1.184129 -1.160583 2.216569 39 6 0 -0.761501 -0.291842 -0.172572 40 8 0 0.345135 -1.093890 0.227170 41 1 0 1.241131 -2.242160 2.276396 42 6 0 3.115159 -1.055456 0.582416 43 6 0 3.870637 -0.182919 -0.209966 44 6 0 3.412691 -2.423499 0.553087 45 6 0 4.894907 -0.663568 -1.014470 46 1 0 3.633970 0.876201 -0.198569 47 6 0 4.435139 -2.901382 -0.251897 48 1 0 2.848833 -3.121222 1.160815 49 6 0 5.179050 -2.024276 -1.037820 50 1 0 5.469876 0.023524 -1.624313 51 1 0 4.656193 -3.962311 -0.266362 52 1 0 5.978241 -2.402731 -1.664635 53 1 0 0.551641 -0.676336 2.930966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2842532 0.1531235 0.1154764 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 2831.3067743557 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 = 2831.2569753113 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= 1.68D-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= 33146928. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 797. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3309 361. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 389 247. Error on total polarization charges = 0.01406 SCF Done: E(RwB97XD) = -1304.11993971 A.U. after 17 cycles NFock= 17 Conv=0.66D-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 0.13218900D+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= 8.45D-02 8.77D-02. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 5.57D-03 2.25D-02. 156 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 2.31D-04 1.89D-03. 156 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 2.54D-06 1.71D-04. 156 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 2.05D-08 1.50D-05. 156 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 1.37D-10 1.17D-06. 148 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 8.54D-13 8.05D-08. 52 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 5.00D-15 5.00D-09. 5 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 9.53D-16 1.67D-09. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 1.06D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 6.38D-16 Solved reduced A of dimension 1144 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 -- -19.32449 -19.27423 -19.26767 -19.26620 -19.26009 Alpha occ. eigenvalues -- -19.25853 -19.25607 -10.40172 -10.40089 -10.39500 Alpha occ. eigenvalues -- -10.39221 -10.34794 -10.34561 -10.33985 -10.33783 Alpha occ. eigenvalues -- -10.33326 -10.32110 -10.31129 -10.30103 -10.29913 Alpha occ. eigenvalues -- -10.29882 -10.29711 -10.29631 -10.27968 -10.27401 Alpha occ. eigenvalues -- -10.27163 -10.26694 -1.23298 -1.21276 -1.19831 Alpha occ. eigenvalues -- -1.16199 -1.11154 -1.10621 -1.02703 -0.97914 Alpha occ. eigenvalues -- -0.92296 -0.91655 -0.91329 -0.86075 -0.85437 Alpha occ. eigenvalues -- -0.84510 -0.83978 -0.80824 -0.79954 -0.79437 Alpha occ. eigenvalues -- -0.74437 -0.74023 -0.73180 -0.71235 -0.69223 Alpha occ. eigenvalues -- -0.68042 -0.67226 -0.66633 -0.62848 -0.62192 Alpha occ. eigenvalues -- -0.62003 -0.61640 -0.59123 -0.58765 -0.58398 Alpha occ. eigenvalues -- -0.56900 -0.55915 -0.55640 -0.55278 -0.54913 Alpha occ. eigenvalues -- -0.54293 -0.53876 -0.53755 -0.52041 -0.51859 Alpha occ. eigenvalues -- -0.51431 -0.50589 -0.50360 -0.48944 -0.48411 Alpha occ. eigenvalues -- -0.48068 -0.48046 -0.47786 -0.47649 -0.47108 Alpha occ. eigenvalues -- -0.46573 -0.46075 -0.45880 -0.45161 -0.44976 Alpha occ. eigenvalues -- -0.44459 -0.44180 -0.43969 -0.43096 -0.43005 Alpha occ. eigenvalues -- -0.42059 -0.41729 -0.39204 -0.37432 -0.37202 Alpha occ. eigenvalues -- -0.37138 -0.35901 -0.34805 -0.34442 -0.33374 Alpha occ. eigenvalues -- -0.30960 Alpha virt. eigenvalues -- -0.05261 0.01391 0.04988 0.10650 0.11050 Alpha virt. eigenvalues -- 0.12465 0.12876 0.14100 0.14186 0.14884 Alpha virt. eigenvalues -- 0.15399 0.15996 0.16624 0.16840 0.16921 Alpha virt. eigenvalues -- 0.17432 0.17725 0.18513 0.18766 0.19206 Alpha virt. eigenvalues -- 0.19400 0.20059 0.20204 0.20966 0.21654 Alpha virt. eigenvalues -- 0.21852 0.22285 0.22796 0.23123 0.23471 Alpha virt. eigenvalues -- 0.23557 0.23896 0.24202 0.25023 0.25445 Alpha virt. eigenvalues -- 0.25627 0.26253 0.27614 0.28472 0.29098 Alpha virt. eigenvalues -- 0.29483 0.30657 0.30915 0.31470 0.31572 Alpha virt. eigenvalues -- 0.31941 0.32242 0.33468 0.34210 0.34676 Alpha virt. eigenvalues -- 0.35120 0.35914 0.36395 0.36876 0.37083 Alpha virt. eigenvalues -- 0.38112 0.38588 0.38906 0.39271 0.40234 Alpha virt. eigenvalues -- 0.40602 0.41249 0.41725 0.42292 0.43583 Alpha virt. eigenvalues -- 0.44487 0.45777 0.46593 0.47073 0.47582 Alpha virt. eigenvalues -- 0.47850 0.48431 0.48907 0.49439 0.49538 Alpha virt. eigenvalues -- 0.50371 0.50546 0.50882 0.51335 0.52204 Alpha virt. eigenvalues -- 0.52333 0.52677 0.53087 0.53590 0.53797 Alpha virt. eigenvalues -- 0.54248 0.54635 0.55757 0.56440 0.56814 Alpha virt. eigenvalues -- 0.57338 0.57818 0.58174 0.59147 0.59482 Alpha virt. eigenvalues -- 0.60371 0.60902 0.61638 0.61993 0.62294 Alpha virt. eigenvalues -- 0.63053 0.63558 0.64124 0.64375 0.65042 Alpha virt. eigenvalues -- 0.65341 0.65685 0.66249 0.66839 0.67023 Alpha virt. eigenvalues -- 0.67375 0.67758 0.68059 0.68243 0.68712 Alpha virt. eigenvalues -- 0.68956 0.69467 0.69773 0.69891 0.70494 Alpha virt. eigenvalues -- 0.70740 0.70936 0.71680 0.72066 0.72686 Alpha virt. eigenvalues -- 0.72965 0.73776 0.74387 0.75255 0.75952 Alpha virt. eigenvalues -- 0.76214 0.77112 0.77529 0.79361 0.79586 Alpha virt. eigenvalues -- 0.80110 0.80983 0.81971 0.82219 0.82901 Alpha virt. eigenvalues -- 0.83478 0.85444 0.87282 0.87795 0.88704 Alpha virt. eigenvalues -- 0.89284 0.90091 0.90306 0.92038 0.92371 Alpha virt. eigenvalues -- 0.92968 0.93746 0.94459 0.95945 0.96555 Alpha virt. eigenvalues -- 0.97207 0.97474 0.98354 0.98426 0.99805 Alpha virt. eigenvalues -- 1.00809 1.01166 1.01794 1.02390 1.04425 Alpha virt. eigenvalues -- 1.05276 1.05942 1.06637 1.08540 1.09553 Alpha virt. eigenvalues -- 1.10772 1.11368 1.11455 1.12947 1.14076 Alpha virt. eigenvalues -- 1.14855 1.15054 1.15708 1.16667 1.16992 Alpha virt. eigenvalues -- 1.17988 1.19025 1.19250 1.20135 1.20633 Alpha virt. eigenvalues -- 1.22214 1.23080 1.24205 1.24926 1.25719 Alpha virt. eigenvalues -- 1.27241 1.28583 1.29677 1.30686 1.32420 Alpha virt. eigenvalues -- 1.32932 1.33565 1.34424 1.36067 1.36614 Alpha virt. eigenvalues -- 1.38660 1.38926 1.41241 1.42474 1.44409 Alpha virt. eigenvalues -- 1.44880 1.45983 1.46796 1.47181 1.47768 Alpha virt. eigenvalues -- 1.48685 1.48860 1.50503 1.51001 1.51933 Alpha virt. eigenvalues -- 1.53283 1.53416 1.53625 1.54519 1.54701 Alpha virt. eigenvalues -- 1.54905 1.55576 1.55944 1.56308 1.57600 Alpha virt. eigenvalues -- 1.58330 1.58696 1.59261 1.59908 1.60058 Alpha virt. eigenvalues -- 1.60796 1.62003 1.62115 1.62905 1.63091 Alpha virt. eigenvalues -- 1.63274 1.64148 1.64288 1.64858 1.65499 Alpha virt. eigenvalues -- 1.66153 1.66281 1.66556 1.67438 1.68012 Alpha virt. eigenvalues -- 1.68864 1.69414 1.69718 1.70351 1.71596 Alpha virt. eigenvalues -- 1.72163 1.72638 1.73258 1.73670 1.74069 Alpha virt. eigenvalues -- 1.75524 1.75643 1.76331 1.77008 1.77396 Alpha virt. eigenvalues -- 1.77670 1.78355 1.78839 1.80647 1.81237 Alpha virt. eigenvalues -- 1.82057 1.82096 1.83556 1.83951 1.84231 Alpha virt. eigenvalues -- 1.84823 1.85526 1.86000 1.86566 1.87212 Alpha virt. eigenvalues -- 1.87519 1.88507 1.90079 1.90285 1.91023 Alpha virt. eigenvalues -- 1.91384 1.92093 1.94014 1.94992 1.96096 Alpha virt. eigenvalues -- 1.96339 1.96999 1.97915 1.98381 1.98733 Alpha virt. eigenvalues -- 1.98992 1.99381 1.99790 2.00018 2.00559 Alpha virt. eigenvalues -- 2.00930 2.01240 2.01890 2.02266 2.02629 Alpha virt. eigenvalues -- 2.03877 2.05346 2.06195 2.06264 2.07544 Alpha virt. eigenvalues -- 2.07929 2.09404 2.11141 2.11913 2.14681 Alpha virt. eigenvalues -- 2.15994 2.16469 2.18156 2.19414 2.20574 Alpha virt. eigenvalues -- 2.20834 2.23092 2.23430 2.24606 2.25919 Alpha virt. eigenvalues -- 2.26090 2.27112 2.27512 2.28333 2.29636 Alpha virt. eigenvalues -- 2.30424 2.32717 2.32870 2.34199 2.35333 Alpha virt. eigenvalues -- 2.36283 2.37416 2.38008 2.39079 2.40908 Alpha virt. eigenvalues -- 2.41298 2.41894 2.42066 2.42574 2.44769 Alpha virt. eigenvalues -- 2.45423 2.45650 2.46211 2.48800 2.49280 Alpha virt. eigenvalues -- 2.50670 2.51198 2.51519 2.52879 2.54091 Alpha virt. eigenvalues -- 2.54748 2.56126 2.57230 2.57827 2.60008 Alpha virt. eigenvalues -- 2.60807 2.61184 2.61389 2.62142 2.62921 Alpha virt. eigenvalues -- 2.63489 2.63726 2.64213 2.64954 2.65175 Alpha virt. eigenvalues -- 2.65942 2.67297 2.67390 2.68079 2.68988 Alpha virt. eigenvalues -- 2.69167 2.70508 2.70678 2.71598 2.72189 Alpha virt. eigenvalues -- 2.72271 2.73101 2.73362 2.74646 2.75524 Alpha virt. eigenvalues -- 2.75809 2.77226 2.78195 2.79978 2.80858 Alpha virt. eigenvalues -- 2.81069 2.82440 2.84270 2.85937 2.86341 Alpha virt. eigenvalues -- 2.87470 2.88319 2.89258 2.89942 2.91542 Alpha virt. eigenvalues -- 2.91783 2.93391 2.93942 2.94542 2.95499 Alpha virt. eigenvalues -- 2.95835 2.96914 2.97555 2.99160 2.99913 Alpha virt. eigenvalues -- 3.00658 3.00736 3.01648 3.03203 3.04870 Alpha virt. eigenvalues -- 3.04936 3.06108 3.07451 3.08167 3.09118 Alpha virt. eigenvalues -- 3.09521 3.11740 3.11959 3.12818 3.15723 Alpha virt. eigenvalues -- 3.16842 3.18787 3.19585 3.20299 3.20660 Alpha virt. eigenvalues -- 3.21338 3.22881 3.24529 3.26684 3.27105 Alpha virt. eigenvalues -- 3.28036 3.29141 3.29238 3.31138 3.32674 Alpha virt. eigenvalues -- 3.33316 3.34012 3.36038 3.36529 3.38664 Alpha virt. eigenvalues -- 3.39393 3.40395 3.44079 3.44748 3.45949 Alpha virt. eigenvalues -- 3.46178 3.48746 3.50562 3.52149 3.53317 Alpha virt. eigenvalues -- 3.56507 3.58149 3.59102 3.61577 3.63601 Alpha virt. eigenvalues -- 3.69204 3.75553 3.76324 3.85556 3.87315 Alpha virt. eigenvalues -- 3.87583 3.87889 3.88714 3.90502 3.91324 Alpha virt. eigenvalues -- 3.92695 3.92780 3.94433 3.95514 3.98654 Alpha virt. eigenvalues -- 4.00311 4.05296 4.07187 4.09691 4.10779 Alpha virt. eigenvalues -- 4.11241 4.13754 4.15808 4.19417 4.22240 Alpha virt. eigenvalues -- 4.22888 4.23037 4.25176 4.26366 4.27508 Alpha virt. eigenvalues -- 4.30224 4.34354 4.37897 4.38539 4.43797 Alpha virt. eigenvalues -- 4.44695 4.55490 4.93338 5.02270 5.11630 Alpha virt. eigenvalues -- 5.14369 5.16057 5.16566 5.18633 5.22211 Alpha virt. eigenvalues -- 5.24440 5.27345 5.33309 5.41064 5.42761 Alpha virt. eigenvalues -- 5.44603 5.49411 5.53283 5.65373 5.69098 Alpha virt. eigenvalues -- 5.78855 5.86131 5.93415 5.97088 23.65026 Alpha virt. eigenvalues -- 23.74217 23.79770 23.80951 23.85135 23.95506 Alpha virt. eigenvalues -- 23.96573 23.97767 23.99843 24.03183 24.04457 Alpha virt. eigenvalues -- 24.05189 24.05869 24.06496 24.08360 24.08703 Alpha virt. eigenvalues -- 24.19460 24.23617 24.25350 24.32488 49.96979 Alpha virt. eigenvalues -- 50.05892 50.07185 50.07394 50.11386 50.12723 Alpha virt. eigenvalues -- 50.14695 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.034117 2 O -0.380899 3 C 0.069361 4 O -0.367651 5 C 0.001779 6 O -0.386867 7 C -0.047240 8 O -0.379132 9 C 0.022655 10 O -0.375098 11 C -0.245176 12 C -0.265755 13 C 0.107600 14 C 0.145272 15 C -0.241349 16 C -0.266125 17 H 0.156054 18 H 0.152126 19 H 0.168696 20 H 0.153912 21 H 0.145769 22 H 0.148122 23 H 0.136329 24 H 0.132023 25 H 0.133707 26 H 0.139614 27 H 0.140570 28 H 0.132366 29 H 0.128217 30 H 0.125783 31 H 0.119829 32 H 0.122598 33 H 0.129815 34 H 0.123970 35 O -0.378629 36 C -0.161465 37 H 0.162398 38 C -0.139671 39 C 0.453469 40 O -0.291553 41 H 0.156467 42 C -0.008315 43 C -0.122427 44 C -0.086066 45 C -0.124768 46 H 0.145126 47 C -0.124971 48 H 0.130623 49 C -0.106195 50 H 0.133565 51 H 0.134021 52 H 0.135662 53 H 0.177737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.342298 2 O -0.380899 3 C 0.069361 4 O -0.367651 5 C 0.170475 6 O -0.386867 7 C 0.106673 8 O -0.379132 9 C 0.316546 10 O -0.375098 11 C 0.156883 12 C 0.146795 13 C 0.107600 14 C 0.145272 15 C 0.132480 16 C 0.110258 35 O -0.378629 36 C 0.000933 38 C 0.194533 39 C 0.453469 40 O -0.291553 42 C -0.008315 43 C 0.022698 44 C 0.044556 45 C 0.008797 47 C 0.009050 49 C 0.029467 APT charges: 1 1 C -0.621761 2 O -0.149705 3 C 0.128546 4 O -0.178667 5 C -0.163658 6 O -0.142378 7 C -0.556213 8 O -0.145160 9 C -1.164955 10 O -0.225690 11 C -1.362659 12 C -1.242055 13 C -0.100175 14 C -0.115755 15 C -1.538145 16 C -1.111477 17 H 0.218275 18 H 0.543528 19 H 0.339415 20 H 0.636317 21 H 0.778089 22 H 0.420979 23 H 0.507040 24 H 0.196172 25 H 0.744773 26 H 0.546329 27 H 0.749540 28 H 0.101681 29 H 0.530525 30 H 0.836977 31 H 0.269352 32 H 0.559492 33 H -0.149374 34 H 0.802400 35 O -0.206535 36 C -0.193970 37 H 0.213978 38 C -0.798501 39 C 0.154995 40 O -0.156036 41 H 0.555167 42 C -0.407726 43 C -0.417115 44 C -0.534219 45 C -0.566192 46 H 0.118501 47 C -0.609750 48 H 0.333304 49 C -0.768604 50 H 0.787079 51 H 0.963663 52 H 1.205309 53 H 0.385047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140042 2 O -0.149705 3 C 0.128546 4 O -0.178667 5 C 0.175757 6 O -0.142378 7 C 0.080104 8 O -0.145160 9 C 0.034113 10 O -0.225690 11 C 0.085326 12 C 0.155495 13 C -0.100175 14 C -0.115755 15 C 0.098709 16 C 0.101041 35 O -0.206535 36 C 0.020008 38 C 0.141713 39 C 0.154995 40 O -0.156036 42 C -0.407726 43 C -0.298614 44 C -0.200915 45 C 0.220888 47 C 0.353913 49 C 0.436705 Electronic spatial extent (au): = 9716.7005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7924 Y= 3.1805 Z= 4.8814 Tot= 6.0956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.6853 YY= -142.9471 ZZ= -156.3370 XY= -7.8483 XZ= -8.5520 YZ= 0.1366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3045 YY= 4.0427 ZZ= -9.3472 XY= -7.8483 XZ= -8.5520 YZ= 0.1366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4050 YYY= 22.6405 ZZZ= 14.3194 XYY= 8.0954 XXY= -26.7337 XXZ= -24.9456 XZZ= 2.9085 YZZ= 7.7352 YYZ= 14.8249 XYZ= 3.3040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7492.1843 YYYY= -3649.2694 ZZZZ= -1079.9877 XXXY= -68.7079 XXXZ= -310.3935 YYYX= -50.9573 YYYZ= 18.1360 ZZZX= -16.3642 ZZZY= -18.3720 XXYY= -1755.6186 XXZZ= -1487.8901 YYZZ= -831.1333 XXYZ= 71.8073 YYXZ= 15.8390 ZZXY= 4.5164 N-N= 2.831256975311D+03 E-N=-8.713580520015D+03 KE= 1.299455343910D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 304.799 -0.295 265.193 11.566 1.332 288.657 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 0.000132986 0.000180893 -0.000102226 2 8 0.000049430 -0.000209238 -0.000202626 3 6 0.000155236 0.000865076 0.000248990 4 8 0.000063221 -0.000639899 -0.000323517 5 6 0.000466562 -0.001150132 0.001140785 6 8 -0.000200310 0.000136917 -0.000445443 7 6 -0.000232186 0.000299530 -0.000036826 8 8 0.000425873 0.000121622 -0.000072855 9 6 -0.000116011 0.000175088 0.000012427 10 8 0.000008454 -0.000440136 -0.000112721 11 6 0.000045406 0.000043710 -0.000038349 12 6 0.000046400 -0.000009247 0.000003351 13 6 -0.000250536 -0.000016487 0.000011473 14 6 -0.000034224 -0.000123282 0.000086789 15 6 -0.000012300 0.000005263 -0.000022796 16 6 -0.000036225 0.000033625 0.000049023 17 1 0.000101148 0.000029148 -0.000144608 18 1 0.000013624 -0.000061591 0.000009002 19 1 0.001708910 -0.000235990 0.001871922 20 1 0.000085964 -0.000040138 -0.000003556 21 1 0.000013233 -0.000014449 0.000011508 22 1 0.000015967 -0.000034386 -0.000013764 23 1 0.000001495 -0.000002712 0.000003945 24 1 -0.000009310 -0.000014795 -0.000016706 25 1 -0.000008797 0.000014772 -0.000009722 26 1 0.000018167 -0.000009012 -0.000048661 27 1 -0.000005593 0.000040865 -0.000028891 28 1 -0.000086359 -0.000087656 0.000009232 29 1 0.000003615 0.000006934 -0.000009078 30 1 0.000008414 -0.000000301 -0.000000875 31 1 -0.000007854 -0.000008639 0.000003292 32 1 0.000023462 0.000021372 -0.000018908 33 1 -0.000049505 -0.000094989 -0.000092042 34 1 0.000029467 0.000004352 -0.000002899 35 8 0.004815172 -0.001615741 0.001828291 36 6 -0.002581121 0.003429895 0.007337743 37 1 0.000482259 -0.000257660 -0.000315004 38 6 0.012656895 -0.010564452 -0.011202304 39 6 -0.001100782 0.002568140 0.002741529 40 8 -0.006919996 -0.000814272 -0.004299191 41 1 -0.001816635 0.000860442 0.002010169 42 6 0.000492913 -0.000583053 -0.001036258 43 6 -0.000228136 0.000121920 0.000249381 44 6 -0.000177058 0.000131484 0.000147617 45 6 0.000096043 0.000048699 -0.000089394 46 1 -0.000009989 0.000018386 -0.000013674 47 6 -0.000055313 -0.000142315 0.000106179 48 1 0.000007311 -0.000036722 0.000002915 49 6 -0.000192642 0.000181802 0.000138557 50 1 -0.000034969 -0.000017967 0.000034860 51 1 -0.000016767 0.000052176 0.000007795 52 1 -0.000022044 0.000012500 0.000009229 53 1 -0.007762965 0.007820654 0.000626890 ------------------------------------------------------------------- Cartesian Forces: Max 0.012656895 RMS 0.002135704 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 --- -0.12260 0.00010 0.00018 0.00046 0.00048 Eigenvalues --- 0.00080 0.00098 0.00124 0.00157 0.00174 Eigenvalues --- 0.00179 0.00242 0.00270 0.00300 0.00362 Eigenvalues --- 0.00390 0.00463 0.00569 0.00647 0.00710 Eigenvalues --- 0.00835 0.00866 0.01200 0.01440 0.01466 Eigenvalues --- 0.01517 0.01806 0.01892 0.01934 0.02571 Eigenvalues --- 0.02639 0.02857 0.03044 0.03249 0.03374 Eigenvalues --- 0.03493 0.03765 0.03960 0.04349 0.04611 Eigenvalues --- 0.04688 0.05087 0.05108 0.05296 0.05461 Eigenvalues --- 0.05495 0.05621 0.05805 0.05906 0.05957 Eigenvalues --- 0.06240 0.06507 0.06557 0.06750 0.06974 Eigenvalues --- 0.07289 0.07538 0.07806 0.08144 0.08665 Eigenvalues --- 0.08894 0.09349 0.09638 0.09794 0.10264 Eigenvalues --- 0.10298 0.10513 0.10599 0.10717 0.11132 Eigenvalues --- 0.11471 0.11810 0.11974 0.12358 0.12663 Eigenvalues --- 0.13094 0.13288 0.13749 0.14715 0.14953 Eigenvalues --- 0.15664 0.16390 0.17795 0.18426 0.18473 Eigenvalues --- 0.19406 0.19746 0.20734 0.20760 0.21153 Eigenvalues --- 0.21964 0.22383 0.23088 0.23526 0.24402 Eigenvalues --- 0.24815 0.26223 0.26884 0.30787 0.32593 Eigenvalues --- 0.33194 0.36515 0.37683 0.37970 0.42041 Eigenvalues --- 0.43997 0.45687 0.45928 0.49134 0.49671 Eigenvalues --- 0.50211 0.53135 0.55245 0.56897 0.58007 Eigenvalues --- 0.59937 0.61437 0.62895 0.63365 0.66655 Eigenvalues --- 0.68512 0.69083 0.72260 0.74557 0.75786 Eigenvalues --- 0.76205 0.78586 0.78777 0.79222 0.80660 Eigenvalues --- 0.80937 0.83310 0.83828 0.84713 0.85122 Eigenvalues --- 0.85407 0.85784 0.86858 0.87612 0.88609 Eigenvalues --- 0.89589 0.90127 0.91465 0.93389 0.93997 Eigenvalues --- 1.00707 1.02747 1.03989 1.10816 1.14086 Eigenvalues --- 1.28746 1.30652 1.33265 Eigenvectors required to have negative eigenvalues: Z40 X40 Z36 X38 X35 1 0.72059 0.41037 -0.23390 -0.22985 -0.22208 Z38 Y39 Z35 Y35 Y40 1 -0.20599 -0.14556 -0.13279 0.12874 0.12650 RFO step: Lambda0=8.060330730D-04 Lambda=-4.21585813D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 TrRot= 0.001765 -0.000884 0.001663 2.684352 -0.000129 -2.684254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.57910 0.00013 0.00000 -0.00002 0.00117 1.58026 Y1 2.72446 0.00018 0.00000 -0.00525 -0.00583 2.71863 Z1 -2.68396 -0.00010 0.00000 0.00052 0.00215 -2.68181 X2 3.00572 0.00005 0.00000 0.00122 0.00242 3.00814 Y2 4.40001 -0.00021 0.00000 -0.00364 -0.00416 4.39585 Z2 -1.14536 -0.00020 0.00000 -0.00199 -0.00043 -1.14579 X3 -0.85865 0.00016 0.00000 0.00243 0.00384 -0.85481 Y3 2.26043 0.00087 0.00000 -0.00642 -0.00732 2.25311 Z3 -1.18462 0.00025 0.00000 0.00512 0.00701 -1.17760 X4 -0.52368 0.00006 0.00000 0.00678 0.00831 -0.51538 Y4 3.64980 -0.00064 0.00000 -0.00778 -0.00878 3.64102 Z4 1.05069 -0.00032 0.00000 0.00458 0.00651 1.05720 X5 -3.77382 0.00047 0.00000 0.00709 0.00906 -3.76476 Y5 -0.65912 -0.00115 0.00000 -0.00905 -0.01037 -0.66950 Z5 1.16479 0.00114 0.00000 0.01351 0.01557 1.18036 X6 -4.78425 -0.00020 0.00000 0.00016 0.00238 -4.78186 Y6 -3.11576 0.00014 0.00000 -0.00668 -0.00811 -3.12387 Z6 1.26877 -0.00045 0.00000 0.00645 0.00849 1.27726 X7 -5.95953 -0.00023 0.00000 0.00731 0.00900 -5.95053 Y7 0.91270 0.00030 0.00000 -0.00040 -0.00187 0.91083 Z7 0.10012 -0.00004 0.00000 0.01905 0.02146 0.12158 X8 -7.10517 0.00043 0.00000 0.00545 0.00712 -7.09805 Y8 -0.84700 0.00012 0.00000 0.00519 0.00370 -0.84330 Z8 -1.56184 -0.00007 0.00000 0.01386 0.01630 -1.54554 X9 -5.20544 -0.00012 0.00000 0.00483 0.00612 -5.19931 Y9 3.33036 0.00018 0.00000 -0.00092 -0.00224 3.32812 Z9 -1.24277 0.00001 0.00000 0.01579 0.01824 -1.22453 X10 -2.91765 0.00001 0.00000 0.00041 0.00156 -2.91609 Y10 3.14213 -0.00044 0.00000 -0.00355 -0.00457 3.13755 Z10 -2.63685 -0.00011 0.00000 0.00939 0.01157 -2.62528 X11 0.04117 0.00005 0.00000 -0.00125 -0.00033 0.04084 Y11 7.87767 0.00004 0.00000 -0.00575 -0.00659 7.87108 Z11 -0.69742 -0.00004 0.00000 -0.00002 0.00208 -0.69534 X12 2.63578 0.00005 0.00000 0.00288 0.00437 2.64015 Y12 6.27998 -0.00001 0.00000 -0.00156 -0.00235 6.27763 Z12 2.95827 0.00000 0.00000 -0.00156 0.00016 2.95843 X13 1.29263 -0.00025 0.00000 0.00151 0.00279 1.29542 Y13 5.59154 -0.00002 0.00000 -0.00452 -0.00530 5.58623 Z13 0.53274 0.00001 0.00000 0.00008 0.00191 0.53465 X14 -6.95698 -0.00003 0.00000 0.00110 0.00314 -6.95384 Y14 -3.24229 -0.00012 0.00000 0.00134 -0.00021 -3.24249 Z14 -0.36394 0.00009 0.00000 0.00543 0.00772 -0.35622 X15 -9.27927 -0.00001 0.00000 -0.00104 0.00124 -9.27803 Y15 -3.72321 0.00001 0.00000 0.00036 -0.00150 -3.72471 Z15 1.26572 -0.00002 0.00000 0.00222 0.00474 1.27047 X16 -6.57097 -0.00004 0.00000 -0.00198 0.00002 -6.57095 Y16 -5.24438 0.00003 0.00000 0.00559 0.00420 -5.24018 Z16 -2.37066 0.00005 0.00000 0.00018 0.00230 -2.36836 X17 2.65960 0.00010 0.00000 0.00096 0.00229 2.66189 Y17 0.99494 0.00003 0.00000 -0.00433 -0.00478 0.99015 Z17 -2.95464 -0.00014 0.00000 -0.00189 -0.00048 -2.95512 X18 1.11668 0.00001 0.00000 -0.00332 -0.00242 1.11425 Y18 3.57064 -0.00006 0.00000 -0.00575 -0.00627 3.56438 Z18 -4.50914 0.00001 0.00000 0.00115 0.00289 -4.50625 X19 -3.26307 0.00171 0.00000 0.02268 0.02481 -3.23826 Y19 -0.03300 -0.00024 0.00000 -0.02171 -0.02309 -0.05609 Z19 3.05603 0.00187 0.00000 0.01658 0.01862 3.07465 X20 -7.27205 0.00009 0.00000 0.00772 0.00954 -7.26252 Y20 1.41151 -0.00004 0.00000 -0.00125 -0.00294 1.40857 Z20 1.62641 0.00000 0.00000 0.01939 0.02197 1.64839 X21 -6.66371 0.00001 0.00000 0.00113 0.00222 -6.66149 Y21 3.85005 -0.00001 0.00000 -0.00361 -0.00499 3.84505 Z21 -2.59952 0.00001 0.00000 0.01845 0.02111 -2.57841 X22 -5.03718 0.00002 0.00000 0.00798 0.00930 -5.02789 Y22 4.83751 -0.00003 0.00000 0.00144 0.00005 4.83756 Z22 0.16162 -0.00001 0.00000 0.01264 0.01516 0.17678 X23 -1.37750 0.00000 0.00000 -0.00116 -0.00018 -1.37768 Y23 8.66675 0.00000 0.00000 -0.00607 -0.00712 8.65963 Z23 0.57600 0.00000 0.00000 0.00032 0.00264 0.57864 X24 -0.88049 -0.00001 0.00000 -0.00139 -0.00063 -0.88113 Y24 7.35518 -0.00001 0.00000 -0.00619 -0.00702 7.34816 Z24 -2.46361 -0.00002 0.00000 0.00024 0.00242 -2.46119 X25 1.46777 -0.00001 0.00000 -0.00223 -0.00150 1.46627 Y25 9.31800 0.00001 0.00000 -0.00479 -0.00547 9.31253 Z25 -1.07854 -0.00001 0.00000 -0.00046 0.00156 -1.07697 X26 1.29984 0.00002 0.00000 0.00308 0.00464 1.30448 Y26 7.13087 -0.00001 0.00000 0.00064 -0.00036 7.13051 Z26 4.27826 -0.00005 0.00000 -0.00278 -0.00086 4.27739 X27 4.12490 -0.00001 0.00000 0.00328 0.00459 4.12950 Y27 7.64834 0.00004 0.00000 -0.00252 -0.00315 7.64519 Z27 2.55696 -0.00003 0.00000 -0.00327 -0.00165 2.55531 X28 3.47677 -0.00009 0.00000 0.00101 0.00276 3.47953 Y28 4.61991 -0.00009 0.00000 -0.00125 -0.00202 4.61789 Z28 3.84035 0.00001 0.00000 0.00101 0.00253 3.84288 X29 -9.05604 0.00000 0.00000 -0.00349 -0.00092 -9.05697 Y29 -5.49682 0.00001 0.00000 -0.00130 -0.00320 -5.50003 Z29 2.29605 -0.00001 0.00000 -0.00015 0.00225 2.29829 X30 -10.96242 0.00001 0.00000 0.00027 0.00242 -10.96000 Y30 -3.85130 0.00000 0.00000 0.00319 0.00123 -3.85007 Z30 0.07896 0.00000 0.00000 0.00000 0.00271 0.08167 X31 -9.53705 -0.00001 0.00000 -0.00165 0.00064 -9.53641 Y31 -2.20252 -0.00001 0.00000 -0.00126 -0.00323 -2.20575 Z31 2.63605 0.00000 0.00000 0.00389 0.00653 2.64258 X32 -6.40542 0.00002 0.00000 -0.00276 -0.00047 -6.40589 Y32 -7.10027 0.00002 0.00000 0.00371 0.00229 -7.09798 Z32 -1.48427 -0.00002 0.00000 -0.00344 -0.00144 -1.48571 X33 -4.84593 -0.00005 0.00000 -0.00243 -0.00059 -4.84652 Y33 -4.82092 -0.00009 0.00000 0.00628 0.00512 -4.81581 Z33 -3.40962 -0.00009 0.00000 -0.00011 0.00184 -3.40778 X34 -8.18388 0.00003 0.00000 -0.00309 -0.00123 -8.18511 Y34 -5.27099 0.00000 0.00000 0.00873 0.00726 -5.26373 Z34 -3.65808 0.00000 0.00000 0.00145 0.00376 -3.65432 X35 -1.41086 0.00482 0.00000 -0.00981 -0.00816 -1.41902 Y35 -2.00446 -0.00162 0.00000 0.00166 0.00079 -2.00367 Z35 -2.59349 0.00183 0.00000 -0.00497 -0.00326 -2.59674 X36 3.86057 -0.00258 0.00000 0.00836 0.01048 3.87106 Y36 -0.94091 0.00343 0.00000 0.00834 0.00770 -0.93321 Z36 2.36556 0.00734 0.00000 -0.01179 -0.01063 2.35493 X37 3.72678 0.00048 0.00000 -0.00424 -0.00232 3.72447 Y37 1.10245 -0.00026 0.00000 0.00638 0.00572 1.10817 Z37 2.36553 -0.00032 0.00000 -0.02503 -0.02374 2.34179 X38 2.24104 0.01266 0.00000 -0.05296 -0.05053 2.19051 Y38 -2.24546 -0.01056 0.00000 0.00512 0.00423 -2.24123 Z38 3.89212 -0.01120 0.00000 -0.08185 -0.08057 3.81155 X39 -1.45515 -0.00110 0.00000 -0.00164 0.00011 -1.45503 Y39 -0.51115 0.00257 0.00000 -0.00809 -0.00909 -0.52024 Z39 -0.57188 0.00274 0.00000 0.00040 0.00221 -0.56968 X40 0.63968 -0.00692 0.00000 -0.00367 -0.00169 0.63799 Y40 -2.04149 -0.00081 0.00000 -0.01547 -0.01630 -2.05780 Z40 0.14287 -0.00430 0.00000 0.00410 0.00557 0.14844 X41 2.34979 -0.00182 0.00000 -0.07259 -0.06995 2.27984 Y41 -4.29122 0.00086 0.00000 0.01007 0.00919 -4.28204 Z41 3.96199 0.00201 0.00000 -0.00569 -0.00454 3.95745 X42 5.87703 0.00049 0.00000 0.02329 0.02534 5.90238 Y42 -1.98101 -0.00058 0.00000 0.00844 0.00808 -1.97292 Z42 0.79349 -0.00104 0.00000 0.01362 0.01448 0.80797 X43 7.29789 -0.00023 0.00000 0.02049 0.02221 7.32010 Y43 -0.30071 0.00012 0.00000 0.00687 0.00674 -0.29397 Z43 -0.67512 0.00025 0.00000 0.00911 0.00991 -0.66521 X44 6.43976 -0.00018 0.00000 0.01475 0.01704 6.45679 Y44 -4.56430 0.00013 0.00000 0.00623 0.00594 -4.55837 Z44 0.68169 0.00015 0.00000 0.01422 0.01488 0.69657 X45 9.22730 0.00010 0.00000 0.01308 0.01470 9.24200 Y45 -1.17634 0.00005 0.00000 0.00228 0.00243 -1.17391 Z45 -2.22221 -0.00009 0.00000 0.00349 0.00402 -2.21819 X46 6.85020 -0.00001 0.00000 0.01827 0.01979 6.87000 Y46 1.69969 0.00002 0.00000 0.00644 0.00627 1.70595 Z46 -0.60989 -0.00001 0.00000 0.00548 0.00645 -0.60344 X47 8.36571 -0.00006 0.00000 0.00848 0.01068 8.37639 Y47 -5.43470 -0.00014 0.00000 0.00239 0.00237 -5.43232 Z47 -0.86617 0.00011 0.00000 0.00953 0.00991 -0.85626 X48 5.37944 0.00001 0.00000 0.00998 0.01253 5.39197 Y48 -5.90690 -0.00004 0.00000 0.00913 0.00866 -5.89824 Z48 1.80682 0.00000 0.00000 0.01322 0.01392 1.82074 X49 9.76476 -0.00019 0.00000 0.00631 0.00818 9.77294 Y49 -3.74603 0.00018 0.00000 0.00070 0.00090 -3.74513 Z49 -2.32231 0.00014 0.00000 0.00478 0.00509 -2.31721 X50 10.30860 -0.00003 0.00000 0.01046 0.01182 10.32042 Y50 0.14626 -0.00002 0.00000 -0.00164 -0.00132 0.14494 Z50 -3.35183 0.00003 0.00000 -0.00315 -0.00267 -3.35451 X51 8.78388 -0.00002 0.00000 0.00343 0.00582 8.78969 Y51 -7.43840 0.00005 0.00000 0.00165 0.00168 -7.43672 Z51 -0.93715 0.00001 0.00000 0.00573 0.00595 -0.93119 X52 11.27020 -0.00002 0.00000 -0.00019 0.00160 11.27180 Y52 -4.43575 0.00001 0.00000 -0.00304 -0.00263 -4.43838 Z52 -3.52785 0.00001 0.00000 -0.00113 -0.00102 -3.52888 X53 1.05127 -0.00776 0.00000 -0.14759 -0.14512 0.90615 Y53 -1.35921 0.00782 0.00000 0.07874 0.07765 -1.28155 Z53 5.26598 0.00063 0.00000 -0.19479 -0.19330 5.07268 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.002136 0.000300 NO Maximum Displacement 0.193301 0.001800 NO RMS Displacement 0.023737 0.001200 NO Predicted change in Energy=-1.564753D-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 0.851037 1.392508 -1.319218 2 8 0 1.603399 2.296508 -0.521667 3 6 0 -0.441990 1.164665 -0.524919 4 8 0 -0.267714 1.924156 0.642578 5 6 0 -1.990186 -0.353139 0.747652 6 8 0 -2.530184 -1.649972 0.823967 7 6 0 -3.142918 0.472122 0.163463 8 8 0 -3.746606 -0.474212 -0.701790 9 6 0 -2.740176 1.735289 -0.574059 10 8 0 -1.528193 1.617282 -1.306602 11 6 0 0.034082 4.141862 -0.331103 12 6 0 1.398444 3.338916 1.627256 13 6 0 0.693150 2.946334 0.349071 14 6 0 -3.675070 -1.730084 -0.044928 15 6 0 -4.909769 -1.965428 0.814670 16 6 0 -3.468104 -2.810047 -1.085683 17 1 0 1.423094 0.474340 -1.441167 18 1 0 0.610019 1.819480 -2.295342 19 1 0 -1.716452 -0.007383 1.744322 20 1 0 -3.841109 0.753536 0.961907 21 1 0 -3.509842 1.994202 -1.300277 22 1 0 -2.652419 2.549693 0.150630 23 1 0 -0.719601 4.574318 0.329981 24 1 0 -0.449217 3.845655 -1.261950 25 1 0 0.790324 4.899341 -0.545410 26 1 0 0.688517 3.805866 2.311642 27 1 0 2.188522 4.057023 1.402602 28 1 0 1.839144 2.470407 2.116368 29 1 0 -4.796732 -2.893110 1.379224 30 1 0 -5.796599 -2.044320 0.182479 31 1 0 -5.049368 -1.146079 1.522610 32 1 0 -3.384355 -3.782988 -0.597154 33 1 0 -2.552444 -2.598300 -1.635607 34 1 0 -4.318718 -2.836223 -1.770251 35 8 0 -0.739233 -1.103214 -1.228926 36 6 0 2.047039 -0.483556 1.393323 37 1 0 1.970760 0.596379 1.362773 38 6 0 1.152896 -1.158084 2.174124 39 6 0 -0.763001 -0.295345 -0.173463 40 8 0 0.341626 -1.101801 0.229753 41 1 0 1.198509 -2.236174 2.274747 42 6 0 3.125601 -1.052329 0.592380 43 6 0 3.880939 -0.181601 -0.202128 44 6 0 3.417700 -2.421745 0.564360 45 6 0 4.901710 -0.665852 -1.008377 46 1 0 3.643815 0.877422 -0.193423 47 6 0 4.437260 -2.902828 -0.241885 48 1 0 2.850284 -3.117244 1.171352 49 6 0 5.181362 -2.027588 -1.030076 50 1 0 5.476341 0.018381 -1.621521 51 1 0 4.654941 -3.964348 -0.257608 52 1 0 5.977449 -2.408957 -1.659054 53 1 0 0.470348 -0.635317 2.826842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2850481 0.1531347 0.1154479 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 2832.7106109349 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 = 2832.6606267654 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= 1.69D-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 0.000226 0.000404 0.000308 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= 33146928. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 828. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 3014 819. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 828. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2970 801. Error on total polarization charges = 0.01406 SCF Done: E(RwB97XD) = -1304.12148292 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 0.000060639 0.000050197 -0.000038949 2 8 0.000030969 -0.000105814 -0.000084907 3 6 0.000075093 0.000339993 0.000128262 4 8 0.000075626 -0.000298803 -0.000108330 5 6 0.000240790 -0.000541938 0.000580513 6 8 -0.000067512 0.000027678 -0.000144919 7 6 -0.000063559 0.000115591 0.000074436 8 8 0.000218094 0.000059283 0.000056892 9 6 -0.000018774 0.000064593 0.000081791 10 8 0.000004056 -0.000207893 0.000009705 11 6 0.000017553 -0.000010795 -0.000008796 12 6 0.000040280 -0.000012618 -0.000000279 13 6 -0.000093982 -0.000026096 0.000013498 14 6 0.000008928 -0.000051286 0.000073262 15 6 0.000004938 -0.000006876 0.000018406 16 6 -0.000015112 0.000026330 0.000040455 17 1 0.000038252 -0.000007142 -0.000065252 18 1 -0.000006736 -0.000052202 0.000013408 19 1 0.000755243 -0.000213275 0.000847948 20 1 0.000068700 -0.000026313 0.000087356 21 1 0.000012542 -0.000025082 0.000091260 22 1 0.000043569 -0.000011917 0.000051687 23 1 -0.000002509 -0.000028974 0.000007060 24 1 -0.000008687 -0.000034808 -0.000002280 25 1 -0.000012015 -0.000015881 -0.000003391 26 1 0.000024985 -0.000002788 -0.000030569 27 1 0.000014158 0.000006253 -0.000024408 28 1 -0.000028905 -0.000044764 0.000010448 29 1 -0.000005919 -0.000006312 0.000003084 30 1 0.000011781 0.000008046 0.000009782 31 1 -0.000004128 -0.000013599 0.000026323 32 1 0.000003924 0.000021879 -0.000014929 33 1 -0.000024646 -0.000016999 -0.000033157 34 1 0.000004455 0.000033979 0.000014596 35 8 0.001947861 -0.000653657 0.000701815 36 6 -0.001276817 0.001494782 0.003724072 37 1 0.000222295 -0.000097094 -0.000300971 38 6 0.003759954 -0.003783026 -0.005167856 39 6 -0.000473741 0.001007210 0.001119575 40 8 -0.002627800 -0.000487398 -0.001497780 41 1 -0.001094018 0.000840757 0.000895709 42 6 0.000223348 -0.000250303 -0.000258965 43 6 0.000003146 0.000118244 0.000140200 44 6 -0.000000736 0.000053686 0.000117775 45 6 0.000093193 0.000034391 -0.000017615 46 1 0.000078345 0.000031060 0.000020418 47 6 0.000009349 -0.000055788 0.000098638 48 1 0.000002223 0.000053908 0.000089990 49 6 -0.000042960 0.000086436 0.000077081 50 1 0.000022917 -0.000017151 0.000007556 51 1 0.000010160 0.000035406 0.000029146 52 1 -0.000011761 -0.000003572 0.000003416 53 1 -0.002247044 0.002600461 -0.001462207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167856 RMS 0.000828356 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 --- -0.12308 0.00010 0.00019 0.00046 0.00051 Eigenvalues --- 0.00080 0.00098 0.00124 0.00157 0.00176 Eigenvalues --- 0.00179 0.00242 0.00271 0.00299 0.00362 Eigenvalues --- 0.00391 0.00472 0.00580 0.00655 0.00729 Eigenvalues --- 0.00835 0.00867 0.01201 0.01453 0.01466 Eigenvalues --- 0.01517 0.01821 0.01892 0.01933 0.02576 Eigenvalues --- 0.02641 0.02865 0.03045 0.03249 0.03376 Eigenvalues --- 0.03493 0.03765 0.03959 0.04349 0.04613 Eigenvalues --- 0.04688 0.05088 0.05108 0.05296 0.05461 Eigenvalues --- 0.05495 0.05622 0.05805 0.05906 0.05957 Eigenvalues --- 0.06240 0.06507 0.06557 0.06750 0.06973 Eigenvalues --- 0.07289 0.07537 0.07808 0.08147 0.08665 Eigenvalues --- 0.08894 0.09350 0.09637 0.09794 0.10264 Eigenvalues --- 0.10297 0.10513 0.10599 0.10717 0.11133 Eigenvalues --- 0.11472 0.11810 0.11974 0.12356 0.12659 Eigenvalues --- 0.13094 0.13284 0.13750 0.14715 0.14953 Eigenvalues --- 0.15663 0.16391 0.17795 0.18426 0.18472 Eigenvalues --- 0.19409 0.19746 0.20734 0.20760 0.21153 Eigenvalues --- 0.21964 0.22383 0.23088 0.23526 0.24401 Eigenvalues --- 0.24815 0.26224 0.26883 0.30787 0.32582 Eigenvalues --- 0.33192 0.36515 0.37684 0.37970 0.42036 Eigenvalues --- 0.43996 0.45687 0.45928 0.49135 0.49680 Eigenvalues --- 0.50210 0.53135 0.55245 0.56897 0.58007 Eigenvalues --- 0.59937 0.61438 0.62895 0.63371 0.66655 Eigenvalues --- 0.68512 0.69083 0.72260 0.74557 0.75786 Eigenvalues --- 0.76205 0.78587 0.78782 0.79221 0.80667 Eigenvalues --- 0.80938 0.83304 0.83828 0.84713 0.85123 Eigenvalues --- 0.85407 0.85784 0.86858 0.87611 0.88609 Eigenvalues --- 0.89590 0.90127 0.91464 0.93389 0.94006 Eigenvalues --- 1.00715 1.02748 1.04001 1.10815 1.14087 Eigenvalues --- 1.28747 1.30652 1.33265 Eigenvectors required to have negative eigenvalues: Z40 X40 Z36 X38 X35 1 0.71881 0.40966 -0.23366 -0.23256 -0.22235 Z38 Y39 Z35 Y35 Y40 1 -0.20922 -0.14569 -0.13309 0.12868 0.12549 RFO step: Lambda0=9.602718542D-05 Lambda=-1.68629906D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 TrRot= 0.000919 -0.000397 0.000153 0.000049 -0.000013 0.000049 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.58026 0.00006 0.00000 -0.00708 -0.00639 1.57387 Y1 2.71863 0.00005 0.00000 -0.00001 -0.00025 2.71838 Z1 -2.68181 -0.00004 0.00000 -0.00816 -0.00799 -2.68980 X2 3.00814 0.00003 0.00000 -0.00208 -0.00158 3.00657 Y2 4.39585 -0.00011 0.00000 -0.00334 -0.00344 4.39240 Z2 -1.14579 -0.00008 0.00000 -0.00879 -0.00860 -1.15439 X3 -0.85481 0.00008 0.00000 -0.00355 -0.00284 -0.85765 Y3 2.25311 0.00034 0.00000 -0.00163 -0.00211 2.25099 Z3 -1.17760 0.00013 0.00000 -0.00204 -0.00189 -1.17950 X4 -0.51538 0.00008 0.00000 0.00665 0.00719 -0.50818 Y4 3.64102 -0.00030 0.00000 -0.01032 -0.01077 3.63025 Z4 1.05720 -0.00011 0.00000 0.00151 0.00166 1.05886 X5 -3.76476 0.00024 0.00000 0.00862 0.00959 -3.75517 Y5 -0.66950 -0.00054 0.00000 -0.00996 -0.01073 -0.68022 Z5 1.18036 0.00058 0.00000 0.00502 0.00513 1.18549 X6 -4.78186 -0.00007 0.00000 0.00513 0.00635 -4.77552 Y6 -3.12387 0.00003 0.00000 -0.00845 -0.00932 -3.13319 Z6 1.27726 -0.00014 0.00000 0.00040 0.00050 1.27776 X7 -5.95053 -0.00006 0.00000 0.00498 0.00581 -5.94472 Y7 0.91083 0.00012 0.00000 -0.00117 -0.00216 0.90867 Z7 0.12158 0.00007 0.00000 0.02381 0.02389 0.14546 X8 -7.09805 0.00022 0.00000 -0.00354 -0.00252 -7.10057 Y8 -0.84330 0.00006 0.00000 0.00679 0.00569 -0.83760 Z8 -1.54554 0.00006 0.00000 0.02085 0.02091 -1.52463 X9 -5.19931 -0.00002 0.00000 -0.00106 -0.00045 -5.19977 Y9 3.32812 0.00006 0.00000 0.00252 0.00161 3.32973 Z9 -1.22453 0.00008 0.00000 0.02596 0.02605 -1.19847 X10 -2.91609 0.00000 0.00000 -0.00967 -0.00903 -2.92512 Y10 3.13755 -0.00021 0.00000 0.00508 0.00439 3.14194 Z10 -2.62528 0.00001 0.00000 0.01104 0.01115 -2.61413 X11 0.04084 0.00002 0.00000 -0.00352 -0.00337 0.03747 Y11 7.87108 -0.00001 0.00000 -0.00671 -0.00710 7.86397 Z11 -0.69534 -0.00001 0.00000 0.00277 0.00293 -0.69241 X12 2.64015 0.00004 0.00000 0.00704 0.00730 2.64745 Y12 6.27763 -0.00001 0.00000 -0.00583 -0.00597 6.27166 Z12 2.95843 0.00000 0.00000 -0.00535 -0.00517 2.95326 X13 1.29542 -0.00009 0.00000 0.00184 0.00220 1.29762 Y13 5.58623 -0.00003 0.00000 -0.00664 -0.00691 5.57932 Z13 0.53465 0.00001 0.00000 -0.00223 -0.00206 0.53259 X14 -6.95384 0.00001 0.00000 -0.00155 -0.00031 -6.95414 Y14 -3.24249 -0.00005 0.00000 0.00102 -0.00006 -3.24255 Z14 -0.35622 0.00007 0.00000 0.00865 0.00872 -0.34750 X15 -9.27803 0.00000 0.00000 0.00326 0.00453 -9.27350 Y15 -3.72471 -0.00001 0.00000 -0.00311 -0.00442 -3.72913 Z15 1.27047 0.00002 0.00000 0.01415 0.01418 1.28465 X16 -6.57095 -0.00002 0.00000 -0.01088 -0.00942 -6.58036 Y16 -5.24018 0.00003 0.00000 0.00871 0.00766 -5.23252 Z16 -2.36836 0.00004 0.00000 -0.00086 -0.00079 -2.36914 X17 2.66189 0.00004 0.00000 -0.00846 -0.00760 2.65429 Y17 0.99015 -0.00001 0.00000 -0.00014 -0.00027 0.98988 Z17 -2.95512 -0.00007 0.00000 -0.01332 -0.01314 -2.96826 X18 1.11425 -0.00001 0.00000 -0.01095 -0.01033 1.10393 Y18 3.56438 -0.00005 0.00000 0.00288 0.00259 3.56697 Z18 -4.50625 0.00001 0.00000 -0.00575 -0.00558 -4.51183 X19 -3.23826 0.00076 0.00000 0.02649 0.02738 -3.21088 Y19 -0.05609 -0.00021 0.00000 -0.02246 -0.02318 -0.07927 Z19 3.07465 0.00085 0.00000 0.00562 0.00574 3.08039 X20 -7.26252 0.00007 0.00000 0.01262 0.01338 -7.24914 Y20 1.40857 -0.00003 0.00000 -0.00573 -0.00684 1.40173 Z20 1.64839 0.00009 0.00000 0.03174 0.03180 1.68019 X21 -6.66149 0.00001 0.00000 -0.00910 -0.00853 -6.67002 Y21 3.84505 -0.00003 0.00000 0.00553 0.00447 3.84952 Z21 -2.57841 0.00009 0.00000 0.03584 0.03591 -2.54251 X22 -5.02789 0.00004 0.00000 0.00791 0.00835 -5.01954 Y22 4.83756 -0.00001 0.00000 -0.00076 -0.00165 4.83591 Z22 0.17678 0.00005 0.00000 0.02821 0.02830 0.20508 X23 -1.37768 0.00000 0.00000 -0.00259 -0.00253 -1.38021 Y23 8.65963 -0.00003 0.00000 -0.01002 -0.01055 8.64908 Z23 0.57864 0.00001 0.00000 0.00585 0.00598 0.58462 X24 -0.88113 -0.00001 0.00000 -0.00532 -0.00509 -0.88622 Y24 7.34816 -0.00003 0.00000 -0.00506 -0.00555 7.34261 Z24 -2.46119 0.00000 0.00000 0.00331 0.00346 -2.45773 X25 1.46627 -0.00001 0.00000 -0.00564 -0.00563 1.46064 Y25 9.31253 -0.00002 0.00000 -0.00459 -0.00484 9.30769 Z25 -1.07697 0.00000 0.00000 0.00280 0.00298 -1.07399 X26 1.30448 0.00002 0.00000 0.01015 0.01031 1.31479 Y26 7.13051 0.00000 0.00000 -0.00188 -0.00215 7.12836 Z26 4.27739 -0.00003 0.00000 -0.00476 -0.00459 4.27280 X27 4.12950 0.00001 0.00000 0.00822 0.00836 4.13785 Y27 7.64519 0.00001 0.00000 -0.00836 -0.00835 7.63685 Z27 2.55531 -0.00002 0.00000 -0.00955 -0.00934 2.54597 X28 3.47953 -0.00003 0.00000 0.00541 0.00582 3.48535 Y28 4.61789 -0.00004 0.00000 -0.00563 -0.00568 4.61221 Z28 3.84288 0.00001 0.00000 -0.00352 -0.00332 3.83956 X29 -9.05697 -0.00001 0.00000 0.00426 0.00570 -9.05127 Y29 -5.50003 -0.00001 0.00000 -0.00690 -0.00819 -5.50822 Z29 2.29829 0.00000 0.00000 0.00729 0.00733 2.30563 X30 -10.96000 0.00001 0.00000 0.00019 0.00149 -10.95852 Y30 -3.85007 0.00001 0.00000 0.00250 0.00102 -3.84905 Z30 0.08167 0.00001 0.00000 0.01785 0.01787 0.09954 X31 -9.53641 0.00000 0.00000 0.00783 0.00894 -9.52748 Y31 -2.20575 -0.00001 0.00000 -0.00739 -0.00872 -2.21447 Z31 2.64258 0.00003 0.00000 0.01973 0.01976 2.66235 X32 -6.40589 0.00000 0.00000 -0.00956 -0.00792 -6.41382 Y32 -7.09798 0.00002 0.00000 0.00532 0.00429 -7.09369 Z32 -1.48571 -0.00001 0.00000 -0.00815 -0.00808 -1.49378 X33 -4.84652 -0.00002 0.00000 -0.01415 -0.01272 -4.85924 Y33 -4.81581 -0.00002 0.00000 0.01058 0.00970 -4.80610 Z33 -3.40778 -0.00003 0.00000 -0.00540 -0.00531 -3.41309 X34 -8.18511 0.00000 0.00000 -0.01545 -0.01397 -8.19908 Y34 -5.26373 0.00003 0.00000 0.01494 0.01373 -5.25000 Z34 -3.65432 0.00001 0.00000 0.00481 0.00486 -3.64946 X35 -1.41902 0.00195 0.00000 -0.01958 -0.01843 -1.43745 Y35 -2.00367 -0.00065 0.00000 0.00835 0.00781 -1.99586 Z35 -2.59674 0.00070 0.00000 -0.02585 -0.02572 -2.62246 X36 3.87106 -0.00128 0.00000 0.00831 0.00930 3.88035 Y36 -0.93321 0.00149 0.00000 0.00888 0.00887 -0.92434 Z36 2.35493 0.00372 0.00000 -0.01008 -0.00987 2.34505 X37 3.72447 0.00022 0.00000 0.00901 0.00979 3.73426 Y37 1.10817 -0.00010 0.00000 0.00841 0.00838 1.11655 Z37 2.34179 -0.00030 0.00000 -0.01508 -0.01488 2.32690 X38 2.19051 0.00376 0.00000 -0.06038 -0.05929 2.13122 Y38 -2.24123 -0.00378 0.00000 0.01058 0.01039 -2.23083 Z38 3.81155 -0.00517 0.00000 -0.08793 -0.08775 3.72380 X39 -1.45503 -0.00047 0.00000 -0.00584 -0.00486 -1.45989 Y39 -0.52024 0.00101 0.00000 -0.00321 -0.00375 -0.52399 Z39 -0.56968 0.00112 0.00000 -0.01318 -0.01304 -0.58272 X40 0.63799 -0.00263 0.00000 -0.01170 -0.01058 0.62741 Y40 -2.05780 -0.00049 0.00000 -0.01416 -0.01450 -2.07230 Z40 0.14844 -0.00150 0.00000 -0.04714 -0.04698 0.10146 X41 2.27984 -0.00109 0.00000 -0.08686 -0.08557 2.19427 Y41 -4.28204 0.00084 0.00000 0.01327 0.01309 -4.26895 Z41 3.95745 0.00090 0.00000 -0.05464 -0.05446 3.90299 X42 5.90238 0.00022 0.00000 0.02416 0.02526 5.92763 Y42 -1.97292 -0.00025 0.00000 0.00737 0.00756 -1.96536 Z42 0.80797 -0.00026 0.00000 0.01619 0.01641 0.82439 X43 7.32010 0.00000 0.00000 0.02597 0.02692 7.34703 Y43 -0.29397 0.00012 0.00000 0.00355 0.00388 -0.29009 Z43 -0.66521 0.00014 0.00000 0.01274 0.01299 -0.65222 X44 6.45679 0.00000 0.00000 0.02253 0.02389 6.48069 Y44 -4.55837 0.00005 0.00000 0.00638 0.00662 -4.55174 Z44 0.69657 0.00012 0.00000 0.02555 0.02579 0.72236 X45 9.24200 0.00009 0.00000 0.02358 0.02464 9.26663 Y45 -1.17391 0.00003 0.00000 -0.00241 -0.00189 -1.17580 Z45 -2.21819 -0.00002 0.00000 0.01373 0.01400 -2.20418 X46 6.87000 0.00008 0.00000 0.02462 0.02538 6.89537 Y46 1.70595 0.00003 0.00000 0.00352 0.00380 1.70975 Z46 -0.60344 0.00002 0.00000 0.00538 0.00562 -0.59782 X47 8.37639 0.00001 0.00000 0.02085 0.02232 8.39871 Y47 -5.43232 -0.00006 0.00000 0.00079 0.00122 -5.43110 Z47 -0.85626 0.00010 0.00000 0.02706 0.02732 -0.82894 X48 5.39197 0.00000 0.00000 0.01988 0.02136 5.41333 Y48 -5.89824 0.00005 0.00000 0.01224 0.01238 -5.88586 Z48 1.82074 0.00009 0.00000 0.03015 0.03037 1.85111 X49 9.77294 -0.00004 0.00000 0.01964 0.02096 9.79390 Y49 -3.74513 0.00009 0.00000 -0.00366 -0.00310 -3.74822 Z49 -2.31721 0.00008 0.00000 0.02029 0.02056 -2.29665 X50 10.32042 0.00002 0.00000 0.02303 0.02398 10.34439 Y50 0.14494 -0.00002 0.00000 -0.00732 -0.00670 0.13824 Z50 -3.35451 0.00001 0.00000 0.00760 0.00788 -3.34663 X51 8.78969 0.00001 0.00000 0.01899 0.02066 8.81035 Y51 -7.43672 0.00004 0.00000 0.00038 0.00085 -7.43588 Z51 -0.93119 0.00003 0.00000 0.03057 0.03084 -0.90036 X52 11.27180 -0.00001 0.00000 0.01577 0.01717 11.28897 Y52 -4.43838 0.00000 0.00000 -0.00860 -0.00788 -4.44626 Z52 -3.52888 0.00000 0.00000 0.01831 0.01861 -3.51027 X53 0.90615 -0.00225 0.00000 -0.11633 -0.11535 0.79080 Y53 -1.28155 0.00260 0.00000 0.04738 0.04706 -1.23450 Z53 5.07268 -0.00146 0.00000 -0.16109 -0.16092 4.91176 Item Value Threshold Converged? Maximum Force 0.005168 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.160923 0.001800 NO RMS Displacement 0.023781 0.001200 NO Predicted change in Energy=-7.395684D-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 0.847437 1.392919 -1.322936 2 8 0 1.601985 2.295116 -0.525195 3 6 0 -0.444046 1.163976 -0.525949 4 8 0 -0.264986 1.918731 0.643756 5 6 0 -1.986156 -0.358585 0.749582 6 8 0 -2.527837 -1.654760 0.822981 7 6 0 -3.140730 0.471477 0.174875 8 8 0 -3.748423 -0.470611 -0.692473 9 6 0 -2.741053 1.736801 -0.561185 10 8 0 -1.533259 1.620275 -1.301191 11 6 0 0.031533 4.138574 -0.328831 12 6 0 1.400795 3.335852 1.625689 13 6 0 0.693332 2.942998 0.348786 14 6 0 -3.675902 -1.729772 -0.042172 15 6 0 -4.908404 -1.967555 0.819835 16 6 0 -3.473257 -2.805570 -1.088166 17 1 0 1.418955 0.474725 -1.447531 18 1 0 0.604715 1.821582 -2.297858 19 1 0 -1.703439 -0.019576 1.746936 20 1 0 -3.835280 0.750336 0.977342 21 1 0 -3.514731 1.997439 -1.282519 22 1 0 -2.648977 2.549386 0.164930 23 1 0 -0.722003 4.569098 0.333673 24 1 0 -0.452283 3.843335 -1.259670 25 1 0 0.786640 4.897315 -0.542707 26 1 0 0.692162 3.804689 2.310132 27 1 0 2.191507 4.052722 1.399301 28 1 0 1.840541 2.467451 2.115806 29 1 0 -4.794929 -2.897401 1.380701 30 1 0 -5.796591 -2.043456 0.189146 31 1 0 -5.046014 -1.150547 1.530869 32 1 0 -3.388859 -3.780456 -0.603581 33 1 0 -2.559112 -2.592666 -1.640105 34 1 0 -4.326011 -2.828386 -1.770180 35 8 0 -0.749089 -1.098806 -1.243222 36 6 0 2.050710 -0.478760 1.388728 37 1 0 1.974679 0.600862 1.355684 38 6 0 1.120216 -1.153486 2.127625 39 6 0 -0.766184 -0.297094 -0.180756 40 8 0 0.335377 -1.109645 0.204927 41 1 0 1.151821 -2.229779 2.245588 42 6 0 3.137990 -1.047762 0.602101 43 6 0 3.894510 -0.178856 -0.193717 44 6 0 3.429401 -2.417550 0.578935 45 6 0 4.914414 -0.665975 -0.999032 46 1 0 3.656546 0.880031 -0.188832 47 6 0 4.448468 -2.901300 -0.226106 48 1 0 2.860412 -3.110077 1.187931 49 6 0 5.192160 -2.028256 -1.017374 50 1 0 5.488936 0.015773 -1.615014 51 1 0 4.665307 -3.962964 -0.240057 52 1 0 5.986515 -2.412043 -1.647081 53 1 0 0.407954 -0.612255 2.740857 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2858715 0.1529498 0.1153020 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 2833.5016200919 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 = 2833.4515079708 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= 1.70D-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 -0.000113 0.000198 -0.000103 Ang= -0.03 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= 33087123. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 3306 361. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 3314 1920. Error on total polarization charges = 0.01406 SCF Done: E(RwB97XD) = -1304.12219656 A.U. after 11 cycles NFock= 11 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 0.000003977 0.000021259 -0.000017542 2 8 -0.000006731 -0.000039849 -0.000037263 3 6 0.000009984 0.000103817 0.000023239 4 8 0.000050720 -0.000174980 -0.000016065 5 6 0.000101250 -0.000233052 0.000236910 6 8 -0.000009165 0.000014950 -0.000051371 7 6 -0.000002141 0.000021943 0.000072821 8 8 0.000104100 0.000022714 0.000105060 9 6 0.000009622 0.000029092 0.000066824 10 8 -0.000023188 -0.000068921 0.000064157 11 6 -0.000001265 -0.000021595 0.000008424 12 6 0.000027672 -0.000013048 -0.000008889 13 6 -0.000023791 -0.000012983 0.000007821 14 6 0.000009023 -0.000021110 0.000031673 15 6 0.000011381 -0.000016773 0.000036491 16 6 -0.000023837 0.000030155 0.000022479 17 1 -0.000032644 0.000005582 -0.000062887 18 1 -0.000019113 -0.000018268 0.000000935 19 1 0.000199236 -0.000086195 0.000224316 20 1 0.000059053 -0.000029236 0.000082140 21 1 0.000007674 -0.000008956 0.000117321 22 1 0.000035145 -0.000012297 0.000063574 23 1 -0.000004137 -0.000030983 0.000014002 24 1 -0.000012035 -0.000022020 0.000008371 25 1 -0.000015923 -0.000017259 0.000007127 26 1 0.000030754 -0.000007189 -0.000021351 27 1 0.000017627 -0.000015616 -0.000024177 28 1 -0.000000908 -0.000027663 0.000000205 29 1 0.000004974 -0.000010380 0.000009854 30 1 0.000011227 0.000004897 0.000038886 31 1 0.000014552 -0.000027303 0.000039796 32 1 -0.000016901 0.000026153 -0.000022924 33 1 -0.000034266 0.000019440 -0.000014953 34 1 -0.000015562 0.000038570 0.000025811 35 8 0.000404860 -0.000091764 0.000035760 36 6 -0.001979911 -0.000190655 0.002710932 37 1 0.000093003 -0.000004125 -0.000252444 38 6 0.001185583 0.000091338 -0.002553548 39 6 -0.000077584 0.000182893 0.000229958 40 8 -0.000797198 -0.000162401 -0.000291477 41 1 -0.000631119 0.000743460 0.000364894 42 6 -0.000001811 -0.000172616 0.000233971 43 6 0.000060246 0.000127661 0.000104258 44 6 0.000064367 -0.000019638 0.000059431 45 6 0.000067508 0.000005312 0.000014199 46 1 0.000092930 0.000004984 0.000020229 47 6 0.000030122 -0.000011933 0.000089759 48 1 0.000005167 0.000060224 0.000094797 49 6 0.000020785 0.000038408 0.000061722 50 1 0.000036189 -0.000024739 0.000025824 51 1 0.000037247 0.000018224 0.000062525 52 1 0.000014772 -0.000010645 0.000037261 53 1 0.000908481 -0.000006884 -0.002078864 ------------------------------------------------------------------- Cartesian Forces: Max 0.002710932 RMS 0.000412872 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 --- -0.12333 0.00010 0.00017 0.00044 0.00048 Eigenvalues --- 0.00081 0.00097 0.00124 0.00157 0.00176 Eigenvalues --- 0.00179 0.00242 0.00271 0.00298 0.00361 Eigenvalues --- 0.00395 0.00481 0.00586 0.00659 0.00744 Eigenvalues --- 0.00840 0.00867 0.01201 0.01466 0.01470 Eigenvalues --- 0.01520 0.01843 0.01894 0.01933 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03250 0.03379 Eigenvalues --- 0.03493 0.03765 0.03959 0.04350 0.04612 Eigenvalues --- 0.04688 0.05089 0.05108 0.05296 0.05460 Eigenvalues --- 0.05494 0.05622 0.05805 0.05906 0.05957 Eigenvalues --- 0.06241 0.06507 0.06556 0.06750 0.06973 Eigenvalues --- 0.07289 0.07535 0.07809 0.08151 0.08665 Eigenvalues --- 0.08894 0.09351 0.09637 0.09794 0.10264 Eigenvalues --- 0.10297 0.10514 0.10599 0.10716 0.11134 Eigenvalues --- 0.11472 0.11810 0.11974 0.12355 0.12656 Eigenvalues --- 0.13093 0.13279 0.13750 0.14715 0.14953 Eigenvalues --- 0.15663 0.16391 0.17796 0.18426 0.18472 Eigenvalues --- 0.19414 0.19745 0.20734 0.20760 0.21152 Eigenvalues --- 0.21964 0.22383 0.23087 0.23525 0.24400 Eigenvalues --- 0.24815 0.26224 0.26881 0.30787 0.32575 Eigenvalues --- 0.33190 0.36516 0.37684 0.37969 0.42030 Eigenvalues --- 0.43996 0.45688 0.45929 0.49136 0.49686 Eigenvalues --- 0.50209 0.53134 0.55246 0.56897 0.58007 Eigenvalues --- 0.59937 0.61438 0.62896 0.63377 0.66655 Eigenvalues --- 0.68512 0.69084 0.72260 0.74557 0.75786 Eigenvalues --- 0.76205 0.78587 0.78788 0.79219 0.80673 Eigenvalues --- 0.80941 0.83298 0.83828 0.84712 0.85124 Eigenvalues --- 0.85407 0.85785 0.86858 0.87612 0.88609 Eigenvalues --- 0.89591 0.90126 0.91463 0.93389 0.94015 Eigenvalues --- 1.00724 1.02750 1.04014 1.10814 1.14088 Eigenvalues --- 1.28745 1.30651 1.33263 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71662 0.40902 -0.23462 -0.23368 -0.22311 Z38 Y39 Z35 Y35 Z39 1 -0.21227 -0.14578 -0.13397 0.12895 -0.12486 RFO step: Lambda0=5.897612105D-06 Lambda=-6.83924066D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 TrRot= -0.000399 0.000164 -0.001367 -0.388300 -0.000142 0.388345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.57387 0.00000 0.00000 -0.01951 -0.01967 1.55420 Y1 2.71838 0.00002 0.00000 0.00927 0.00935 2.72773 Z1 -2.68980 -0.00002 0.00000 -0.02076 -0.02207 -2.71187 X2 3.00657 -0.00001 0.00000 -0.00894 -0.00938 2.99719 Y2 4.39240 -0.00004 0.00000 0.00008 0.00031 4.39272 Z2 -1.15439 -0.00004 0.00000 -0.02043 -0.02164 -1.17602 X3 -0.85765 0.00001 0.00000 -0.01170 -0.01204 -0.86969 Y3 2.25099 0.00010 0.00000 0.00433 0.00439 2.25538 Z3 -1.17950 0.00002 0.00000 -0.00899 -0.01059 -1.19009 X4 -0.50818 0.00005 0.00000 0.00469 0.00399 -0.50419 Y4 3.63025 -0.00017 0.00000 -0.00945 -0.00925 3.62100 Z4 1.05886 -0.00002 0.00000 -0.00293 -0.00456 1.05430 X5 -3.75517 0.00010 0.00000 0.00507 0.00455 -3.75063 Y5 -0.68022 -0.00023 0.00000 -0.00848 -0.00842 -0.68864 Z5 1.18549 0.00024 0.00000 -0.00453 -0.00635 1.17914 X6 -4.77552 -0.00001 0.00000 0.00510 0.00468 -4.77084 Y6 -3.13319 0.00001 0.00000 -0.00827 -0.00825 -3.14145 Z6 1.27776 -0.00005 0.00000 -0.01033 -0.01216 1.26560 X7 -5.94472 0.00000 0.00000 -0.00206 -0.00252 -5.94724 Y7 0.90867 0.00002 0.00000 -0.00009 -0.00018 0.90849 Z7 0.14546 0.00007 0.00000 0.02398 0.02178 0.16725 X8 -7.10057 0.00010 0.00000 -0.01703 -0.01720 -7.11777 Y8 -0.83760 0.00002 0.00000 0.01044 0.01020 -0.82740 Z8 -1.52463 0.00011 0.00000 0.02314 0.02088 -1.50374 X9 -5.19977 0.00001 0.00000 -0.01047 -0.01087 -5.21064 Y9 3.32973 0.00003 0.00000 0.00720 0.00707 3.33680 Z9 -1.19847 0.00007 0.00000 0.03170 0.02947 -1.16900 X10 -2.92512 -0.00002 0.00000 -0.02192 -0.02211 -2.94723 Y10 3.14194 -0.00007 0.00000 0.01375 0.01364 3.15559 Z10 -2.61413 0.00006 0.00000 0.01152 0.00959 -2.60454 X11 0.03747 0.00000 0.00000 -0.00767 -0.00833 0.02914 Y11 7.86397 -0.00002 0.00000 -0.00278 -0.00265 7.86132 Z11 -0.69241 0.00001 0.00000 0.00766 0.00588 -0.68653 X12 2.64745 0.00003 0.00000 0.01345 0.01239 2.65984 Y12 6.27166 -0.00001 0.00000 -0.01157 -0.01113 6.26053 Z12 2.95326 -0.00001 0.00000 -0.01228 -0.01363 2.93963 X13 1.29762 -0.00002 0.00000 0.00049 -0.00023 1.29739 Y13 5.57932 -0.00001 0.00000 -0.00608 -0.00583 5.57349 Z13 0.53259 0.00001 0.00000 -0.00662 -0.00811 0.52447 X14 -6.95414 0.00001 0.00000 -0.00857 -0.00878 -6.96293 Y14 -3.24255 -0.00002 0.00000 0.00288 0.00272 -3.23984 Z14 -0.34750 0.00003 0.00000 0.00707 0.00496 -0.34254 X15 -9.27350 0.00001 0.00000 0.00464 0.00424 -9.26926 Y15 -3.72913 -0.00002 0.00000 -0.00590 -0.00609 -3.73522 Z15 1.28465 0.00004 0.00000 0.02317 0.02078 1.30543 X16 -6.58036 -0.00002 0.00000 -0.02533 -0.02518 -6.60554 Y16 -5.23252 0.00003 0.00000 0.01493 0.01467 -5.21785 Z16 -2.36914 0.00002 0.00000 -0.00797 -0.00992 -2.37906 X17 2.65429 -0.00003 0.00000 -0.02310 -0.02315 2.63114 Y17 0.98988 0.00001 0.00000 0.00924 0.00936 0.99924 Z17 -2.96826 -0.00006 0.00000 -0.03485 -0.03593 -3.00419 X18 1.10393 -0.00002 0.00000 -0.02848 -0.02845 1.07548 Y18 3.56697 -0.00002 0.00000 0.01820 0.01817 3.58514 Z18 -4.51183 0.00000 0.00000 -0.01432 -0.01574 -4.52757 X19 -3.21088 0.00020 0.00000 0.02216 0.02136 -3.18952 Y19 -0.07927 -0.00009 0.00000 -0.02035 -0.02016 -0.09943 Z19 3.08039 0.00022 0.00000 -0.00519 -0.00697 3.07341 X20 -7.24914 0.00006 0.00000 0.01135 0.01066 -7.23848 Y20 1.40173 -0.00003 0.00000 -0.00781 -0.00788 1.39385 Z20 1.68019 0.00008 0.00000 0.03796 0.03557 1.71575 X21 -6.67002 0.00001 0.00000 -0.02119 -0.02143 -6.69145 Y21 3.84952 -0.00001 0.00000 0.01625 0.01598 3.86550 Z21 -2.54251 0.00012 0.00000 0.04694 0.04448 -2.49802 X22 -5.01954 0.00004 0.00000 0.00256 0.00191 -5.01763 Y22 4.83591 -0.00001 0.00000 -0.00130 -0.00134 4.83456 Z22 0.20508 0.00006 0.00000 0.03916 0.03687 0.24196 X23 -1.38021 0.00000 0.00000 -0.00337 -0.00423 -1.38444 Y23 8.64908 -0.00003 0.00000 -0.00970 -0.00956 8.63952 Z23 0.58462 0.00001 0.00000 0.01669 0.01468 0.59930 X24 -0.88622 -0.00001 0.00000 -0.01436 -0.01477 -0.90098 Y24 7.34261 -0.00002 0.00000 0.00359 0.00358 7.34619 Z24 -2.45773 0.00001 0.00000 0.00936 0.00748 -2.45025 X25 1.46064 -0.00002 0.00000 -0.01086 -0.01154 1.44911 Y25 9.30769 -0.00002 0.00000 0.00035 0.00052 9.30821 Z25 -1.07399 0.00001 0.00000 0.00769 0.00602 -1.06798 X26 1.31479 0.00003 0.00000 0.02151 0.02023 1.33503 Y26 7.12836 -0.00001 0.00000 -0.00957 -0.00912 7.11924 Z26 4.27280 -0.00002 0.00000 -0.00545 -0.00702 4.26578 X27 4.13785 0.00002 0.00000 0.01424 0.01317 4.15102 Y27 7.63685 -0.00002 0.00000 -0.01428 -0.01379 7.62305 Z27 2.54597 -0.00002 0.00000 -0.01854 -0.01977 2.52620 X28 3.48535 0.00000 0.00000 0.01427 0.01316 3.49851 Y28 4.61221 -0.00003 0.00000 -0.01348 -0.01295 4.59926 Z28 3.83956 0.00000 0.00000 -0.01684 -0.01799 3.82157 X29 -9.05127 0.00000 0.00000 0.01197 0.01151 -9.03976 Y29 -5.50822 -0.00001 0.00000 -0.01233 -0.01245 -5.52067 Z29 2.30563 0.00001 0.00000 0.01045 0.00819 2.31381 X30 -10.95852 0.00001 0.00000 -0.00496 -0.00520 -10.96372 Y30 -3.84905 0.00000 0.00000 0.00233 0.00201 -3.84704 Z30 0.09954 0.00004 0.00000 0.03595 0.03334 0.13288 X31 -9.52748 0.00001 0.00000 0.01652 0.01586 -9.51162 Y31 -2.21447 -0.00003 0.00000 -0.01417 -0.01428 -2.22876 Z31 2.66235 0.00004 0.00000 0.03453 0.03204 2.69438 X32 -6.41382 -0.00002 0.00000 -0.02017 -0.02005 -6.43387 Y32 -7.09369 0.00003 0.00000 0.00951 0.00930 -7.08439 Z32 -1.49378 -0.00002 0.00000 -0.02036 -0.02219 -1.51597 X33 -4.85924 -0.00003 0.00000 -0.03276 -0.03249 -4.89172 Y33 -4.80610 0.00002 0.00000 0.01970 0.01946 -4.78664 Z33 -3.41309 -0.00001 0.00000 -0.01832 -0.02008 -3.43317 X34 -8.19908 -0.00002 0.00000 -0.03493 -0.03461 -8.23369 Y34 -5.25000 0.00004 0.00000 0.02405 0.02365 -5.22635 Z34 -3.64946 0.00003 0.00000 0.00399 0.00182 -3.64764 X35 -1.43745 0.00040 0.00000 -0.02600 -0.02596 -1.46341 Y35 -1.99586 -0.00009 0.00000 0.01535 0.01531 -1.98055 Z35 -2.62246 0.00004 0.00000 -0.03707 -0.03853 -2.66099 X36 3.88035 -0.00198 0.00000 -0.00010 -0.00076 3.87959 Y36 -0.92434 -0.00019 0.00000 0.00033 0.00079 -0.92355 Z36 2.34505 0.00271 0.00000 -0.02076 -0.02157 2.32349 X37 3.73426 0.00009 0.00000 0.00376 0.00300 3.73726 Y37 1.11655 0.00000 0.00000 0.00041 0.00086 1.11741 Z37 2.32690 -0.00025 0.00000 -0.02105 -0.02199 2.30492 X38 2.13122 0.00119 0.00000 -0.03513 -0.03591 2.09531 Y38 -2.23083 0.00009 0.00000 0.00074 0.00119 -2.22964 Z38 3.72380 -0.00255 0.00000 -0.06921 -0.07018 3.65362 X39 -1.45989 -0.00008 0.00000 -0.01035 -0.01064 -1.47054 Y39 -0.52399 0.00018 0.00000 0.00184 0.00190 -0.52208 Z39 -0.58272 0.00023 0.00000 -0.02318 -0.02471 -0.60743 X40 0.62741 -0.00080 0.00000 -0.01310 -0.01342 0.61400 Y40 -2.07230 -0.00016 0.00000 -0.00631 -0.00611 -2.07841 Z40 0.10146 -0.00029 0.00000 -0.05988 -0.06105 0.04041 X41 2.19427 -0.00063 0.00000 -0.05335 -0.05406 2.14021 Y41 -4.26895 0.00074 0.00000 0.00216 0.00263 -4.26632 Z41 3.90299 0.00036 0.00000 -0.06519 -0.06605 3.83695 X42 5.92763 0.00000 0.00000 0.01638 0.01597 5.94360 Y42 -1.96536 -0.00017 0.00000 -0.00049 -0.00001 -1.96538 Z42 0.82439 0.00023 0.00000 0.00384 0.00336 0.82774 X43 7.34703 0.00006 0.00000 0.02179 0.02149 7.36851 Y43 -0.29009 0.00013 0.00000 -0.00423 -0.00377 -0.29386 Z43 -0.65222 0.00010 0.00000 0.00417 0.00379 -0.64843 X44 6.48069 0.00006 0.00000 0.02812 0.02782 6.50851 Y44 -4.55174 -0.00002 0.00000 0.00093 0.00143 -4.55032 Z44 0.72236 0.00006 0.00000 0.02716 0.02690 0.74925 X45 9.26663 0.00007 0.00000 0.03587 0.03581 9.30245 Y45 -1.17580 0.00001 0.00000 -0.00773 -0.00726 -1.18307 Z45 -2.20418 0.00001 0.00000 0.02390 0.02382 -2.18036 X46 6.89537 0.00009 0.00000 0.01438 0.01399 6.90936 Y46 1.70975 0.00000 0.00000 -0.00534 -0.00490 1.70486 Z46 -0.59782 0.00002 0.00000 -0.01144 -0.01199 -0.60981 X47 8.39871 0.00003 0.00000 0.04244 0.04239 8.44109 Y47 -5.43110 -0.00001 0.00000 -0.00235 -0.00185 -5.43295 Z47 -0.82894 0.00009 0.00000 0.04716 0.04720 -0.78174 X48 5.41333 0.00001 0.00000 0.02618 0.02580 5.43912 Y48 -5.88586 0.00006 0.00000 0.00662 0.00713 -5.87873 Z48 1.85111 0.00009 0.00000 0.03219 0.03186 1.88297 X49 9.79390 0.00002 0.00000 0.04541 0.04548 9.83938 Y49 -3.74822 0.00004 0.00000 -0.00668 -0.00619 -3.75442 Z49 -2.29665 0.00006 0.00000 0.04487 0.04499 -2.25166 X50 10.34439 0.00004 0.00000 0.03952 0.03955 10.38394 Y50 0.13824 -0.00002 0.00000 -0.01182 -0.01137 0.12688 Z50 -3.34663 0.00003 0.00000 0.02268 0.02267 -3.32395 X51 8.81035 0.00004 0.00000 0.05149 0.05154 8.86189 Y51 -7.43588 0.00002 0.00000 -0.00103 -0.00052 -7.43639 Z51 -0.90036 0.00006 0.00000 0.06444 0.06463 -0.83572 X52 11.28897 0.00001 0.00000 0.05575 0.05601 11.34498 Y52 -4.44626 -0.00001 0.00000 -0.00932 -0.00884 -4.45510 Z52 -3.51027 0.00004 0.00000 0.05936 0.05973 -3.45054 X53 0.79080 0.00091 0.00000 -0.04259 -0.04357 0.74723 Y53 -1.23450 -0.00001 0.00000 0.00807 0.00853 -1.22597 Z53 4.91176 -0.00208 0.00000 -0.09082 -0.09202 4.81974 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.092020 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-2.828971D-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 0.833993 1.401641 -1.331286 2 8 0 1.592677 2.299071 -0.531958 3 6 0 -0.452548 1.166147 -0.527816 4 8 0 -0.265813 1.911923 0.646562 5 6 0 -1.982102 -0.368576 0.748201 6 8 0 -2.521085 -1.665928 0.816426 7 6 0 -3.142483 0.464909 0.190509 8 8 0 -3.756591 -0.471285 -0.678859 9 6 0 -2.750195 1.736308 -0.539453 10 8 0 -1.548515 1.626826 -1.291005 11 6 0 0.019173 4.137755 -0.316631 12 6 0 1.402205 3.329430 1.625396 13 6 0 0.688070 2.940410 0.351012 14 6 0 -3.676688 -1.735632 -0.039276 15 6 0 -4.901350 -1.981954 0.831510 16 6 0 -3.481174 -2.802911 -1.095438 17 1 0 1.405454 0.484677 -1.465272 18 1 0 0.585178 1.836363 -2.302024 19 1 0 -1.690561 -0.037077 1.745856 20 1 0 -3.830165 0.736966 1.001314 21 1 0 -3.530453 2.001617 -1.252018 22 1 0 -2.652552 2.543347 0.192161 23 1 0 -0.732674 4.561981 0.351860 24 1 0 -0.468026 3.846602 -1.246966 25 1 0 0.770947 4.900067 -0.529506 26 1 0 0.697186 3.796716 2.314632 27 1 0 2.191791 4.046816 1.396662 28 1 0 1.844386 2.459981 2.111344 29 1 0 -4.781811 -2.916111 1.383993 30 1 0 -5.794793 -2.054033 0.207744 31 1 0 -5.034032 -1.170765 1.550219 32 1 0 -3.391807 -3.781491 -0.619146 33 1 0 -2.571625 -2.584733 -1.652961 34 1 0 -4.339314 -2.821278 -1.770894 35 8 0 -0.760824 -1.090413 -1.264063 36 6 0 2.052602 -0.477219 1.376572 37 1 0 1.976403 0.602345 1.345377 38 6 0 1.105421 -1.155472 2.088942 39 6 0 -0.770803 -0.297663 -0.192603 40 8 0 0.331231 -1.113360 0.171758 41 1 0 1.129610 -2.231124 2.207000 42 6 0 3.149323 -1.042753 0.601483 43 6 0 3.906566 -0.172845 -0.192877 44 6 0 3.449647 -2.410906 0.588056 45 6 0 4.934483 -0.658070 -0.989031 46 1 0 3.662581 0.884795 -0.194234 47 6 0 4.476845 -2.892647 -0.207676 48 1 0 2.881306 -3.102627 1.198657 49 6 0 5.219977 -2.018973 -0.998865 50 1 0 5.509268 0.023782 -1.604634 51 1 0 4.700575 -3.952961 -0.214500 52 1 0 6.020250 -2.401250 -1.621906 53 1 0 0.388453 -0.613149 2.691953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2865144 0.1524235 0.1149441 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 2832.8466882883 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 = 2832.7965631001 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= 1.70D-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 -0.000907 -0.000198 -0.001031 Ang= -0.16 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 8.22D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 3305 371. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 3077 831. Error on total polarization charges = 0.01406 SCF Done: E(RwB97XD) = -1304.12247303 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -0.000047045 0.000033356 -0.000027727 2 8 -0.000054248 -0.000004733 -0.000023920 3 6 -0.000021542 0.000065021 0.000007341 4 8 0.000028969 -0.000119607 -0.000100144 5 6 0.000046458 -0.000073232 0.000138024 6 8 -0.000063630 0.000035561 -0.000102297 7 6 0.000021263 -0.000028785 0.000059340 8 8 0.000098866 -0.000021866 0.000155475 9 6 0.000013275 0.000033428 0.000025049 10 8 -0.000033932 -0.000037291 0.000131222 11 6 -0.000005661 -0.000016720 0.000026491 12 6 0.000014652 -0.000003370 -0.000022387 13 6 -0.000008809 -0.000008039 -0.000008003 14 6 0.000007159 -0.000019758 0.000002113 15 6 0.000010974 -0.000022873 0.000031564 16 6 -0.000058964 0.000052954 0.000031347 17 1 0.000001231 0.000035278 -0.000015132 18 1 -0.000019389 0.000000107 0.000020968 19 1 0.000057768 -0.000079037 -0.000023244 20 1 0.000078191 -0.000046196 0.000002933 21 1 0.000049969 -0.000017348 0.000132306 22 1 0.000029315 -0.000035717 0.000011409 23 1 0.000011035 -0.000027343 0.000007302 24 1 -0.000012337 -0.000006655 0.000024754 25 1 -0.000017559 -0.000007689 0.000015449 26 1 0.000037283 -0.000016854 -0.000022152 27 1 0.000007850 -0.000021381 -0.000021448 28 1 0.000008748 -0.000025283 -0.000010493 29 1 -0.000001530 0.000021170 -0.000012496 30 1 0.000035566 -0.000001459 0.000069282 31 1 0.000033345 -0.000059939 -0.000002377 32 1 -0.000032153 0.000054440 -0.000042331 33 1 -0.000069143 0.000026965 0.000004608 34 1 0.000012870 0.000027388 0.000054679 35 8 0.000100679 0.000089952 0.000122324 36 6 -0.001652087 -0.000721226 0.001721508 37 1 0.000010537 -0.000003968 -0.000129985 38 6 0.002028661 0.000190457 -0.001897924 39 6 -0.000009518 -0.000000211 0.000001650 40 8 -0.000536164 0.000026097 -0.000080139 41 1 -0.000245641 0.000237621 0.000147021 42 6 -0.000059504 -0.000119977 0.000273032 43 6 -0.000003586 0.000098004 0.000064888 44 6 -0.000011060 0.000052358 0.000067084 45 6 0.000047289 -0.000041544 0.000006997 46 1 0.000077652 -0.000060788 -0.000008520 47 6 0.000024252 0.000010817 0.000069576 48 1 0.000025208 0.000024784 0.000031012 49 6 0.000015572 0.000067971 0.000054683 50 1 0.000040394 -0.000023361 0.000024054 51 1 0.000045096 0.000032173 0.000065832 52 1 0.000052996 -0.000005976 0.000041999 53 1 -0.000109620 0.000462324 -0.001092595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028661 RMS 0.000319748 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 --- -0.12332 0.00010 0.00024 0.00044 0.00048 Eigenvalues --- 0.00083 0.00098 0.00126 0.00157 0.00176 Eigenvalues --- 0.00179 0.00243 0.00271 0.00300 0.00365 Eigenvalues --- 0.00402 0.00484 0.00587 0.00659 0.00738 Eigenvalues --- 0.00842 0.00867 0.01201 0.01466 0.01467 Eigenvalues --- 0.01520 0.01840 0.01895 0.01934 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03250 0.03379 Eigenvalues --- 0.03493 0.03765 0.03959 0.04350 0.04611 Eigenvalues --- 0.04688 0.05089 0.05108 0.05296 0.05460 Eigenvalues --- 0.05494 0.05622 0.05804 0.05906 0.05957 Eigenvalues --- 0.06240 0.06507 0.06556 0.06750 0.06973 Eigenvalues --- 0.07289 0.07532 0.07808 0.08152 0.08665 Eigenvalues --- 0.08894 0.09352 0.09636 0.09794 0.10263 Eigenvalues --- 0.10298 0.10514 0.10599 0.10716 0.11134 Eigenvalues --- 0.11472 0.11810 0.11974 0.12357 0.12658 Eigenvalues --- 0.13093 0.13278 0.13750 0.14716 0.14954 Eigenvalues --- 0.15663 0.16393 0.17797 0.18427 0.18471 Eigenvalues --- 0.19415 0.19744 0.20734 0.20760 0.21151 Eigenvalues --- 0.21964 0.22382 0.23088 0.23524 0.24400 Eigenvalues --- 0.24815 0.26223 0.26880 0.30787 0.32572 Eigenvalues --- 0.33187 0.36518 0.37684 0.37968 0.42024 Eigenvalues --- 0.43995 0.45688 0.45930 0.49137 0.49685 Eigenvalues --- 0.50208 0.53133 0.55247 0.56897 0.58007 Eigenvalues --- 0.59937 0.61438 0.62896 0.63378 0.66656 Eigenvalues --- 0.68512 0.69085 0.72260 0.74557 0.75785 Eigenvalues --- 0.76205 0.78586 0.78797 0.79217 0.80677 Eigenvalues --- 0.80945 0.83294 0.83830 0.84710 0.85125 Eigenvalues --- 0.85408 0.85788 0.86857 0.87613 0.88608 Eigenvalues --- 0.89592 0.90125 0.91462 0.93389 0.94019 Eigenvalues --- 1.00725 1.02751 1.04017 1.10810 1.14088 Eigenvalues --- 1.28745 1.30652 1.33261 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71716 0.40913 -0.23420 -0.23352 -0.22294 Z38 Y39 Z35 Y35 Y40 1 -0.21172 -0.14578 -0.13366 0.12887 0.12489 RFO step: Lambda0=3.035354882D-06 Lambda=-3.90474580D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.500 TrRot= -0.000500 0.000037 -0.001429 -0.472116 -0.000145 0.472147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.55420 -0.00005 0.00000 -0.02078 -0.02101 1.53319 Y1 2.72773 0.00003 0.00000 0.00947 0.00937 2.73711 Z1 -2.71187 -0.00003 0.00000 -0.02145 -0.02286 -2.73473 X2 2.99719 -0.00005 0.00000 -0.01181 -0.01229 2.98490 Y2 4.39272 0.00000 0.00000 0.00415 0.00420 4.39692 Z2 -1.17602 -0.00002 0.00000 -0.02394 -0.02528 -1.20130 X3 -0.86969 -0.00002 0.00000 -0.01162 -0.01204 -0.88173 Y3 2.25538 0.00007 0.00000 0.00299 0.00292 2.25831 Z3 -1.19009 0.00001 0.00000 -0.00835 -0.01004 -1.20013 X4 -0.50419 0.00003 0.00000 0.00447 0.00372 -0.50047 Y4 3.62100 -0.00012 0.00000 -0.00980 -0.00971 3.61129 Z4 1.05430 -0.00010 0.00000 -0.00306 -0.00479 1.04951 X5 -3.75063 0.00005 0.00000 0.00176 0.00113 -3.74950 Y5 -0.68864 -0.00007 0.00000 -0.00852 -0.00852 -0.69716 Z5 1.17914 0.00014 0.00000 -0.00581 -0.00768 1.17146 X6 -4.77084 -0.00006 0.00000 0.00110 0.00054 -4.77031 Y6 -3.14145 0.00004 0.00000 -0.00821 -0.00824 -3.14969 Z6 1.26560 -0.00010 0.00000 -0.01419 -0.01603 1.24958 X7 -5.94724 0.00002 0.00000 -0.00394 -0.00449 -5.95174 Y7 0.90849 -0.00003 0.00000 0.00050 0.00036 0.90885 Z7 0.16725 0.00006 0.00000 0.02115 0.01889 0.18614 X8 -7.11777 0.00010 0.00000 -0.01971 -0.01999 -7.13776 Y8 -0.82740 -0.00002 0.00000 0.01208 0.01180 -0.81560 Z8 -1.50374 0.00016 0.00000 0.02021 0.01791 -1.48583 X9 -5.21064 0.00001 0.00000 -0.01032 -0.01078 -5.22141 Y9 3.33680 0.00003 0.00000 0.00728 0.00708 3.34388 Z9 -1.16900 0.00003 0.00000 0.02977 0.02745 -1.14156 X10 -2.94723 -0.00003 0.00000 -0.02129 -0.02155 -2.96879 Y10 3.15559 -0.00004 0.00000 0.01202 0.01179 3.16738 Z10 -2.60454 0.00013 0.00000 0.01134 0.00932 -2.59522 X11 0.02914 -0.00001 0.00000 -0.01161 -0.01226 0.01688 Y11 7.86132 -0.00002 0.00000 -0.00055 -0.00056 7.86076 Z11 -0.68653 0.00003 0.00000 0.01334 0.01139 -0.67514 X12 2.65984 0.00001 0.00000 0.01563 0.01456 2.67440 Y12 6.26053 0.00000 0.00000 -0.01465 -0.01434 6.24619 Z12 2.93963 -0.00002 0.00000 -0.01295 -0.01444 2.92518 X13 1.29739 -0.00001 0.00000 -0.00097 -0.00171 1.29568 Y13 5.57349 -0.00001 0.00000 -0.00519 -0.00508 5.56842 Z13 0.52447 -0.00001 0.00000 -0.00643 -0.00806 0.51642 X14 -6.96293 0.00001 0.00000 -0.01276 -0.01312 -6.97604 Y14 -3.23984 -0.00002 0.00000 0.00454 0.00434 -3.23550 Z14 -0.34254 0.00000 0.00000 0.00377 0.00166 -0.34088 X15 -9.26926 0.00001 0.00000 0.00107 0.00052 -9.26875 Y15 -3.73522 -0.00002 0.00000 -0.00364 -0.00380 -3.73901 Z15 1.30543 0.00003 0.00000 0.02077 0.01839 1.32382 X16 -6.60554 -0.00006 0.00000 -0.03179 -0.03182 -6.63736 Y16 -5.21785 0.00005 0.00000 0.01743 0.01711 -5.20074 Z16 -2.37906 0.00003 0.00000 -0.01215 -0.01410 -2.39316 X17 2.63114 0.00000 0.00000 -0.02141 -0.02155 2.60959 Y17 0.99924 0.00004 0.00000 0.01103 0.01095 1.01018 Z17 -3.00419 -0.00002 0.00000 -0.03396 -0.03512 -3.03931 X18 1.07548 -0.00002 0.00000 -0.03187 -0.03190 1.04358 Y18 3.58514 0.00000 0.00000 0.01588 0.01565 3.60079 Z18 -4.52757 0.00002 0.00000 -0.01553 -0.01706 -4.54463 X19 -3.18952 0.00006 0.00000 0.01491 0.01401 -3.17551 Y19 -0.09943 -0.00008 0.00000 -0.02058 -0.02044 -0.11987 Z19 3.07341 -0.00002 0.00000 -0.00590 -0.00773 3.06568 X20 -7.23848 0.00008 0.00000 0.00922 0.00845 -7.23002 Y20 1.39385 -0.00005 0.00000 -0.00666 -0.00673 1.38712 Z20 1.71575 0.00000 0.00000 0.03446 0.03200 1.74775 X21 -6.69145 0.00005 0.00000 -0.01964 -0.01994 -6.71139 Y21 3.86550 -0.00002 0.00000 0.01749 0.01715 3.88265 Z21 -2.49802 0.00013 0.00000 0.04422 0.04167 -2.45636 X22 -5.01763 0.00003 0.00000 0.00289 0.00220 -5.01543 Y22 4.83456 -0.00004 0.00000 -0.00138 -0.00148 4.83309 Z22 0.24196 0.00001 0.00000 0.03720 0.03480 0.27676 X23 -1.38444 0.00001 0.00000 -0.00495 -0.00580 -1.39024 Y23 8.63952 -0.00003 0.00000 -0.00945 -0.00942 8.63010 Z23 0.59930 0.00001 0.00000 0.02614 0.02397 0.62327 X24 -0.90098 -0.00001 0.00000 -0.02143 -0.02184 -0.92282 Y24 7.34619 -0.00001 0.00000 0.00785 0.00770 7.35388 Z24 -2.45025 0.00002 0.00000 0.01607 0.01403 -2.43621 X25 1.44911 -0.00002 0.00000 -0.01586 -0.01651 1.43259 Y25 9.30821 -0.00001 0.00000 0.00345 0.00346 9.31167 Z25 -1.06798 0.00002 0.00000 0.01274 0.01088 -1.05709 X26 1.33503 0.00004 0.00000 0.02498 0.02371 1.35874 Y26 7.11924 -0.00002 0.00000 -0.01903 -0.01867 7.10057 Z26 4.26578 -0.00002 0.00000 -0.00078 -0.00250 4.26328 X27 4.15102 0.00001 0.00000 0.01298 0.01192 4.16295 Y27 7.62305 -0.00002 0.00000 -0.01347 -0.01314 7.60991 Z27 2.52620 -0.00002 0.00000 -0.01857 -0.01996 2.50624 X28 3.49851 0.00001 0.00000 0.02177 0.02063 3.51915 Y28 4.59926 -0.00003 0.00000 -0.01767 -0.01727 4.58198 Z28 3.82157 -0.00001 0.00000 -0.02453 -0.02580 3.79576 X29 -9.03976 0.00000 0.00000 0.00816 0.00753 -9.03223 Y29 -5.52067 0.00002 0.00000 -0.01068 -0.01077 -5.53144 Z29 2.31381 -0.00001 0.00000 0.00682 0.00459 2.31840 X30 -10.96372 0.00004 0.00000 -0.00954 -0.00995 -10.97367 Y30 -3.84704 0.00000 0.00000 0.00618 0.00589 -3.84115 Z30 0.13288 0.00007 0.00000 0.03506 0.03246 0.16535 X31 -9.51162 0.00003 0.00000 0.01516 0.01438 -9.49724 Y31 -2.22876 -0.00006 0.00000 -0.01271 -0.01279 -2.24155 Z31 2.69438 0.00000 0.00000 0.03322 0.03071 2.72509 X32 -6.43387 -0.00003 0.00000 -0.02712 -0.02721 -6.46107 Y32 -7.08439 0.00005 0.00000 0.01144 0.01118 -7.07321 Z32 -1.51597 -0.00004 0.00000 -0.02597 -0.02777 -1.54374 X33 -4.89172 -0.00007 0.00000 -0.03978 -0.03968 -4.93141 Y33 -4.78664 0.00003 0.00000 0.02210 0.02175 -4.76489 Z33 -3.43317 0.00000 0.00000 -0.02335 -0.02510 -3.45827 X34 -8.23369 0.00001 0.00000 -0.04215 -0.04202 -8.27571 Y34 -5.22635 0.00003 0.00000 0.02812 0.02766 -5.19869 Z34 -3.64764 0.00005 0.00000 0.00095 -0.00120 -3.64884 X35 -1.46341 0.00010 0.00000 -0.02472 -0.02481 -1.48821 Y35 -1.98055 0.00009 0.00000 0.01190 0.01171 -1.96884 Z35 -2.66099 0.00012 0.00000 -0.03043 -0.03192 -2.69291 X36 3.87959 -0.00165 0.00000 -0.00619 -0.00696 3.87264 Y36 -0.92355 -0.00072 0.00000 -0.00157 -0.00127 -0.92482 Z36 2.32349 0.00172 0.00000 -0.03230 -0.03317 2.29032 X37 3.73726 0.00001 0.00000 -0.01569 -0.01652 3.72074 Y37 1.11741 0.00000 0.00000 -0.00248 -0.00218 1.11523 Z37 2.30492 -0.00013 0.00000 -0.04968 -0.05070 2.25421 X38 2.09531 0.00203 0.00000 -0.01300 -0.01389 2.08142 Y38 -2.22964 0.00019 0.00000 0.00307 0.00341 -2.22623 Z38 3.65362 -0.00190 0.00000 -0.04761 -0.04863 3.60500 X39 -1.47054 -0.00001 0.00000 -0.01024 -0.01065 -1.48118 Y39 -0.52208 0.00000 0.00000 0.00041 0.00036 -0.52172 Z39 -0.60743 0.00000 0.00000 -0.02042 -0.02201 -0.62944 X40 0.61400 -0.00054 0.00000 -0.01094 -0.01138 0.60262 Y40 -2.07841 0.00003 0.00000 -0.00705 -0.00700 -2.08541 Z40 0.04041 -0.00008 0.00000 -0.04749 -0.04870 -0.00830 X41 2.14021 -0.00025 0.00000 -0.01071 -0.01157 2.12864 Y41 -4.26632 0.00024 0.00000 0.00491 0.00527 -4.26105 Z41 3.83695 0.00015 0.00000 -0.02699 -0.02786 3.80909 X42 5.94360 -0.00006 0.00000 0.01302 0.01248 5.95608 Y42 -1.96538 -0.00012 0.00000 -0.00318 -0.00290 -1.96828 Z42 0.82774 0.00027 0.00000 -0.00438 -0.00491 0.82283 X43 7.36851 0.00000 0.00000 0.01765 0.01724 7.38576 Y43 -0.29386 0.00010 0.00000 -0.00713 -0.00691 -0.30077 Z43 -0.64843 0.00006 0.00000 -0.00461 -0.00507 -0.65350 X44 6.50851 -0.00001 0.00000 0.02858 0.02812 6.53663 Y44 -4.55032 0.00005 0.00000 -0.00080 -0.00051 -4.55083 Z44 0.74925 0.00007 0.00000 0.02297 0.02269 0.77194 X45 9.30245 0.00005 0.00000 0.03824 0.03805 9.34050 Y45 -1.18307 -0.00004 0.00000 -0.00907 -0.00889 -1.19196 Z45 -2.18036 0.00001 0.00000 0.02220 0.02206 -2.15830 X46 6.90936 0.00008 0.00000 0.00657 0.00610 6.91546 Y46 1.70486 -0.00006 0.00000 -0.00907 -0.00886 1.69600 Z46 -0.60981 -0.00001 0.00000 -0.02470 -0.02535 -0.63516 X47 8.44109 0.00002 0.00000 0.04939 0.04916 8.49025 Y47 -5.43295 0.00001 0.00000 -0.00259 -0.00234 -5.43530 Z47 -0.78174 0.00007 0.00000 0.05006 0.05009 -0.73165 X48 5.43912 0.00003 0.00000 0.02481 0.02424 5.46337 Y48 -5.87873 0.00002 0.00000 0.00313 0.00347 -5.87527 Z48 1.88297 0.00003 0.00000 0.02410 0.02377 1.90674 X49 9.83938 0.00002 0.00000 0.05420 0.05410 9.89348 Y49 -3.75442 0.00007 0.00000 -0.00671 -0.00651 -3.76093 Z49 -2.25166 0.00005 0.00000 0.04985 0.04995 -2.20171 X50 10.38394 0.00004 0.00000 0.04236 0.04228 10.42622 Y50 0.12688 -0.00002 0.00000 -0.01267 -0.01253 0.11434 Z50 -3.32395 0.00002 0.00000 0.02201 0.02192 -3.30203 X51 8.86189 0.00005 0.00000 0.06216 0.06199 8.92388 Y51 -7.43639 0.00003 0.00000 -0.00061 -0.00034 -7.43674 Z51 -0.83572 0.00007 0.00000 0.07152 0.07174 -0.76399 X52 11.34498 0.00005 0.00000 0.07060 0.07067 11.41565 Y52 -4.45510 -0.00001 0.00000 -0.00818 -0.00802 -4.46312 Z52 -3.45054 0.00004 0.00000 0.07115 0.07149 -3.37905 X53 0.74723 -0.00011 0.00000 -0.03345 -0.03452 0.71271 Y53 -1.22597 0.00046 0.00000 0.01425 0.01463 -1.21134 Z53 4.81974 -0.00109 0.00000 -0.07871 -0.07997 4.73977 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.079967 0.001800 NO RMS Displacement 0.023769 0.001200 NO Predicted change in Energy=-1.627446D-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 0.818857 1.411003 -1.340057 2 8 0 1.580571 2.306041 -0.540816 3 6 0 -0.461698 1.167438 -0.529134 4 8 0 -0.267523 1.904792 0.649469 5 6 0 -1.979361 -0.379605 0.746535 6 8 0 -2.515323 -1.678371 0.808257 7 6 0 -3.145343 0.456974 0.205373 8 8 0 -3.766030 -0.473057 -0.665970 9 6 0 -2.760206 1.734392 -0.517989 10 8 0 -1.564540 1.631696 -1.280390 11 6 0 0.002567 4.138160 -0.301188 12 6 0 1.403498 3.322066 1.624654 13 6 0 0.680656 2.938659 0.353357 14 6 0 -3.678736 -1.742525 -0.037427 15 6 0 -4.894872 -1.997739 0.842836 16 6 0 -3.491293 -2.800680 -1.104316 17 1 0 1.392249 0.496456 -1.482793 18 1 0 0.562367 1.850335 -2.306757 19 1 0 -1.680996 -0.055597 1.744703 20 1 0 -3.826205 0.722121 1.024296 21 1 0 -3.546613 2.004565 -1.221989 22 1 0 -2.657124 2.535816 0.219112 23 1 0 -0.746387 4.554640 0.375489 24 1 0 -0.489750 3.851967 -1.230388 25 1 0 0.749994 4.904887 -0.513510 26 1 0 0.702695 3.784076 2.321750 27 1 0 2.189707 4.042456 1.393734 28 1 0 1.851506 2.451144 2.102581 29 1 0 -4.768777 -2.936467 1.386183 30 1 0 -5.794228 -2.065614 0.226994 31 1 0 -5.021677 -1.192900 1.569861 32 1 0 -3.396594 -3.783210 -0.637166 33 1 0 -2.586899 -2.576794 -1.668040 34 1 0 -4.355385 -2.814206 -1.772404 35 8 0 -0.771632 -1.084031 -1.281198 36 6 0 2.051883 -0.475740 1.357827 37 1 0 1.967931 0.603023 1.319501 38 6 0 1.103351 -1.155436 2.061414 39 6 0 -0.775232 -0.299278 -0.202810 40 8 0 0.328834 -1.117050 0.145008 41 1 0 1.131519 -2.230072 2.188334 42 6 0 3.159606 -1.037581 0.595754 43 6 0 3.916539 -0.166343 -0.197566 44 6 0 3.471567 -2.403396 0.594041 45 6 0 4.955972 -0.648197 -0.981080 46 1 0 3.664048 0.889440 -0.207404 47 6 0 4.510389 -2.881685 -0.188901 48 1 0 2.903405 -3.095620 1.204286 49 6 0 5.253301 -2.006808 -0.979024 50 1 0 5.530780 0.034372 -1.595859 51 1 0 4.743515 -3.940137 -0.186506 52 1 0 6.062742 -2.386430 -1.592010 53 1 0 0.374653 -0.610481 2.649330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2871023 0.1517702 0.1145228 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 2831.7162844843 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 = 2831.6661587448 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= 1.70D-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 -0.000929 -0.000310 -0.001284 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32788908. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3298 372. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 806 100. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12263625 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000054710 0.000043547 -0.000025242 2 8 -0.000106167 0.000024044 0.000030437 3 6 -0.000041971 0.000071455 -0.000006072 4 8 0.000033042 -0.000101213 -0.000176129 5 6 -0.000001392 -0.000026784 0.000064758 6 8 -0.000122923 0.000065178 -0.000155330 7 6 0.000011835 -0.000052503 0.000057099 8 8 0.000139279 -0.000050624 0.000204716 9 6 0.000018814 0.000047262 0.000004902 10 8 -0.000008357 -0.000051494 0.000177058 11 6 -0.000014951 -0.000031909 0.000045034 12 6 -0.000011974 -0.000003577 -0.000037208 13 6 0.000018014 0.000007067 -0.000020490 14 6 0.000002812 -0.000027752 -0.000011568 15 6 0.000000857 -0.000020190 0.000018276 16 6 -0.000090640 0.000069380 0.000053968 17 1 -0.000041676 0.000043097 0.000013384 18 1 -0.000011463 -0.000008200 0.000049841 19 1 0.000045181 -0.000094125 -0.000091269 20 1 0.000100572 -0.000063313 -0.000057345 21 1 0.000091726 -0.000035486 0.000145074 22 1 0.000030677 -0.000063912 -0.000041473 23 1 0.000044636 -0.000042076 -0.000022566 24 1 -0.000001154 -0.000003786 0.000053575 25 1 -0.000019916 -0.000008094 0.000021153 26 1 0.000049354 -0.000029304 -0.000039299 27 1 0.000000660 -0.000013432 -0.000018962 28 1 0.000000611 -0.000013453 -0.000025069 29 1 -0.000020264 0.000062564 -0.000042427 30 1 0.000087484 -0.000005822 0.000101783 31 1 0.000049120 -0.000100637 -0.000065658 32 1 -0.000041637 0.000085607 -0.000057017 33 1 -0.000097923 0.000022134 0.000031814 34 1 0.000064690 0.000015433 0.000094664 35 8 0.000216099 0.000065039 0.000381356 36 6 0.000068809 0.000179406 0.000402427 37 1 0.000095637 -0.000072980 -0.000172754 38 6 -0.000116574 -0.000218872 -0.000043874 39 6 -0.000029028 0.000003995 0.000023160 40 8 -0.000642774 0.000054382 -0.000464055 41 1 -0.000297764 0.000293431 0.000032627 42 6 -0.000044697 -0.000098837 0.000138573 43 6 0.000101028 0.000016164 -0.000027888 44 6 0.000030462 0.000150020 0.000010712 45 6 -0.000018961 -0.000112153 0.000071893 46 1 0.000102390 -0.000157585 -0.000029513 47 6 -0.000073398 0.000038291 0.000132661 48 1 0.000040007 0.000007968 0.000015853 49 6 0.000011014 0.000178769 0.000029461 50 1 0.000037752 -0.000018508 0.000019056 51 1 0.000002896 0.000126558 0.000076247 52 1 -0.000015611 0.000052494 0.000092241 53 1 0.000430466 -0.000196664 -0.000962596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962596 RMS 0.000139532 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 --- -0.12331 0.00010 0.00026 0.00044 0.00050 Eigenvalues --- 0.00082 0.00098 0.00126 0.00157 0.00177 Eigenvalues --- 0.00179 0.00243 0.00271 0.00299 0.00365 Eigenvalues --- 0.00399 0.00479 0.00586 0.00659 0.00741 Eigenvalues --- 0.00841 0.00867 0.01201 0.01465 0.01467 Eigenvalues --- 0.01519 0.01841 0.01895 0.01934 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03251 0.03379 Eigenvalues --- 0.03494 0.03765 0.03959 0.04349 0.04612 Eigenvalues --- 0.04687 0.05089 0.05108 0.05296 0.05460 Eigenvalues --- 0.05494 0.05622 0.05805 0.05905 0.05957 Eigenvalues --- 0.06240 0.06507 0.06557 0.06750 0.06973 Eigenvalues --- 0.07289 0.07530 0.07807 0.08153 0.08666 Eigenvalues --- 0.08894 0.09353 0.09636 0.09795 0.10262 Eigenvalues --- 0.10298 0.10514 0.10600 0.10715 0.11134 Eigenvalues --- 0.11472 0.11811 0.11974 0.12358 0.12658 Eigenvalues --- 0.13093 0.13277 0.13750 0.14716 0.14955 Eigenvalues --- 0.15663 0.16394 0.17798 0.18427 0.18471 Eigenvalues --- 0.19416 0.19743 0.20734 0.20760 0.21150 Eigenvalues --- 0.21964 0.22382 0.23088 0.23523 0.24401 Eigenvalues --- 0.24814 0.26223 0.26878 0.30787 0.32569 Eigenvalues --- 0.33185 0.36519 0.37684 0.37967 0.42019 Eigenvalues --- 0.43995 0.45689 0.45931 0.49138 0.49683 Eigenvalues --- 0.50207 0.53133 0.55248 0.56896 0.58007 Eigenvalues --- 0.59938 0.61438 0.62897 0.63378 0.66656 Eigenvalues --- 0.68512 0.69085 0.72260 0.74557 0.75785 Eigenvalues --- 0.76205 0.78584 0.78805 0.79215 0.80682 Eigenvalues --- 0.80949 0.83290 0.83832 0.84708 0.85126 Eigenvalues --- 0.85409 0.85792 0.86856 0.87615 0.88608 Eigenvalues --- 0.89593 0.90124 0.91460 0.93389 0.94022 Eigenvalues --- 1.00724 1.02751 1.04019 1.10806 1.14088 Eigenvalues --- 1.28747 1.30653 1.33262 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71832 0.40938 -0.23379 -0.23285 -0.22238 Z38 Y39 Z35 Y35 Y40 1 -0.21059 -0.14578 -0.13294 0.12861 0.12506 RFO step: Lambda0=3.905107123D-06 Lambda=-2.52087452D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 TrRot= -0.000566 0.000201 -0.001434 -0.559079 -0.000161 0.559118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.53319 -0.00005 0.00000 -0.02050 -0.02080 1.51239 Y1 2.73711 0.00004 0.00000 0.00743 0.00746 2.74456 Z1 -2.73473 -0.00003 0.00000 -0.02067 -0.02213 -2.75686 X2 2.98490 -0.00011 0.00000 -0.01139 -0.01197 2.97293 Y2 4.39692 0.00002 0.00000 0.00224 0.00246 4.39938 Z2 -1.20130 0.00003 0.00000 -0.02353 -0.02493 -1.22623 X3 -0.88173 -0.00004 0.00000 -0.01204 -0.01253 -0.89426 Y3 2.25831 0.00007 0.00000 0.00293 0.00300 2.26131 Z3 -1.20013 -0.00001 0.00000 -0.00862 -0.01037 -1.21050 X4 -0.50047 0.00003 0.00000 0.00396 0.00311 -0.49736 Y4 3.61129 -0.00010 0.00000 -0.00908 -0.00881 3.60248 Z4 1.04951 -0.00018 0.00000 -0.00403 -0.00584 1.04367 X5 -3.74950 0.00000 0.00000 0.00046 -0.00023 -3.74973 Y5 -0.69716 -0.00003 0.00000 -0.00730 -0.00715 -0.70431 Z5 1.17146 0.00006 0.00000 -0.00610 -0.00798 1.16348 X6 -4.77031 -0.00012 0.00000 -0.00086 -0.00147 -4.77178 Y6 -3.14969 0.00007 0.00000 -0.00673 -0.00661 -3.15630 Z6 1.24958 -0.00016 0.00000 -0.01353 -0.01534 1.23423 X7 -5.95174 0.00001 0.00000 -0.00436 -0.00499 -5.95672 Y7 0.90885 -0.00005 0.00000 0.00142 0.00140 0.91025 Z7 0.18614 0.00006 0.00000 0.01969 0.01737 0.20351 X8 -7.13776 0.00014 0.00000 -0.02016 -0.02050 -7.15826 Y8 -0.81560 -0.00005 0.00000 0.01231 0.01210 -0.80350 Z8 -1.48583 0.00020 0.00000 0.01975 0.01741 -1.46842 X9 -5.22141 0.00002 0.00000 -0.01007 -0.01062 -5.23203 Y9 3.34388 0.00005 0.00000 0.00742 0.00732 3.35120 Z9 -1.14156 0.00000 0.00000 0.02728 0.02485 -1.11671 X10 -2.96879 -0.00001 0.00000 -0.02064 -0.02098 -2.98977 Y10 3.16738 -0.00005 0.00000 0.01201 0.01187 3.17926 Z10 -2.59522 0.00018 0.00000 0.01008 0.00797 -2.58725 X11 0.01688 -0.00001 0.00000 -0.00990 -0.01069 0.00619 Y11 7.86076 -0.00003 0.00000 -0.00132 -0.00117 7.85959 Z11 -0.67514 0.00005 0.00000 0.01054 0.00843 -0.66670 X12 2.67440 -0.00001 0.00000 0.01541 0.01420 2.68860 Y12 6.24619 0.00000 0.00000 -0.01385 -0.01329 6.23290 Z12 2.92518 -0.00004 0.00000 -0.01442 -0.01602 2.90916 X13 1.29568 0.00002 0.00000 -0.00054 -0.00140 1.29428 Y13 5.56842 0.00001 0.00000 -0.00562 -0.00532 5.56309 Z13 0.51642 -0.00002 0.00000 -0.00764 -0.00937 0.50704 X14 -6.97604 0.00000 0.00000 -0.01457 -0.01496 -6.99101 Y14 -3.23550 -0.00003 0.00000 0.00576 0.00565 -3.22985 Z14 -0.34088 -0.00001 0.00000 0.00496 0.00285 -0.33803 X15 -9.26875 0.00000 0.00000 -0.00084 -0.00145 -9.27019 Y15 -3.73901 -0.00002 0.00000 -0.00029 -0.00034 -3.73936 Z15 1.32382 0.00002 0.00000 0.02207 0.01969 1.34351 X16 -6.63736 -0.00009 0.00000 -0.03470 -0.03474 -6.67210 Y16 -5.20074 0.00007 0.00000 0.01711 0.01684 -5.18390 Z16 -2.39316 0.00005 0.00000 -0.00903 -0.01093 -2.40409 X17 2.60959 -0.00004 0.00000 -0.02243 -0.02262 2.58697 Y17 1.01018 0.00004 0.00000 0.00799 0.00803 1.01821 Z17 -3.03931 0.00001 0.00000 -0.03096 -0.03213 -3.07143 X18 1.04358 -0.00001 0.00000 -0.03002 -0.03011 1.01347 Y18 3.60079 -0.00001 0.00000 0.01286 0.01271 3.61350 Z18 -4.54463 0.00005 0.00000 -0.01547 -0.01707 -4.56170 X19 -3.17551 0.00005 0.00000 0.01381 0.01283 -3.16267 Y19 -0.11987 -0.00009 0.00000 -0.01915 -0.01881 -0.13868 Z19 3.06568 -0.00009 0.00000 -0.00657 -0.00842 3.05726 X20 -7.23002 0.00010 0.00000 0.00858 0.00772 -7.22230 Y20 1.38712 -0.00006 0.00000 -0.00472 -0.00465 1.38247 Z20 1.74775 -0.00006 0.00000 0.03211 0.02958 1.77733 X21 -6.71139 0.00009 0.00000 -0.01877 -0.01916 -6.73055 Y21 3.88265 -0.00004 0.00000 0.01663 0.01636 3.89901 Z21 -2.45636 0.00015 0.00000 0.04106 0.03837 -2.41799 X22 -5.01543 0.00003 0.00000 0.00247 0.00166 -5.01377 Y22 4.83309 -0.00006 0.00000 -0.00054 -0.00051 4.83257 Z22 0.27676 -0.00004 0.00000 0.03377 0.03124 0.30800 X23 -1.39024 0.00004 0.00000 -0.00296 -0.00396 -1.39420 Y23 8.63010 -0.00004 0.00000 -0.00889 -0.00869 8.62141 Z23 0.62327 -0.00002 0.00000 0.02258 0.02022 0.64348 X24 -0.92282 0.00000 0.00000 -0.01984 -0.02037 -0.94319 Y24 7.35388 0.00000 0.00000 0.00621 0.00617 7.36005 Z24 -2.43621 0.00005 0.00000 0.01372 0.01153 -2.42469 X25 1.43259 -0.00002 0.00000 -0.01362 -0.01441 1.41818 Y25 9.31167 -0.00001 0.00000 0.00192 0.00209 9.31376 Z25 -1.05709 0.00002 0.00000 0.00920 0.00716 -1.04993 X26 1.35874 0.00005 0.00000 0.02446 0.02303 1.38176 Y26 7.10057 -0.00003 0.00000 -0.01815 -0.01753 7.08304 Z26 4.26328 -0.00004 0.00000 -0.00278 -0.00463 4.25865 X27 4.16295 0.00000 0.00000 0.01242 0.01121 4.17416 Y27 7.60991 -0.00001 0.00000 -0.01239 -0.01181 7.59810 Z27 2.50624 -0.00002 0.00000 -0.02034 -0.02186 2.48438 X28 3.51915 0.00000 0.00000 0.02183 0.02057 3.53972 Y28 4.58198 -0.00001 0.00000 -0.01627 -0.01560 4.56638 Z28 3.79576 -0.00003 0.00000 -0.02532 -0.02666 3.76911 X29 -9.03223 -0.00002 0.00000 0.00531 0.00465 -9.02758 Y29 -5.53144 0.00006 0.00000 -0.00643 -0.00638 -5.53782 Z29 2.31840 -0.00004 0.00000 0.00948 0.00729 2.32569 X30 -10.97367 0.00009 0.00000 -0.01129 -0.01174 -10.98540 Y30 -3.84115 -0.00001 0.00000 0.00906 0.00885 -3.83230 Z30 0.16535 0.00010 0.00000 0.03662 0.03401 0.19936 X31 -9.49724 0.00005 0.00000 0.01390 0.01305 -9.48419 Y31 -2.24155 -0.00010 0.00000 -0.00826 -0.00820 -2.24975 Z31 2.72509 -0.00007 0.00000 0.03298 0.03045 2.75554 X32 -6.46107 -0.00004 0.00000 -0.03098 -0.03106 -6.49213 Y32 -7.07321 0.00009 0.00000 0.01189 0.01170 -7.06151 Z32 -1.54374 -0.00006 0.00000 -0.02144 -0.02316 -1.56689 X33 -4.93141 -0.00010 0.00000 -0.04259 -0.04250 -4.97391 Y33 -4.76489 0.00002 0.00000 0.02035 0.02006 -4.74483 Z33 -3.45827 0.00003 0.00000 -0.02035 -0.02206 -3.48033 X34 -8.27571 0.00006 0.00000 -0.04488 -0.04474 -8.32045 Y34 -5.19869 0.00002 0.00000 0.02727 0.02683 -5.17185 Z34 -3.64884 0.00009 0.00000 0.00428 0.00215 -3.64669 X35 -1.48821 0.00022 0.00000 -0.02627 -0.02638 -1.51460 Y35 -1.96884 0.00007 0.00000 0.01234 0.01225 -1.95658 Z35 -2.69291 0.00038 0.00000 -0.02965 -0.03112 -2.72403 X36 3.87264 0.00007 0.00000 -0.00080 -0.00164 3.87100 Y36 -0.92482 0.00018 0.00000 -0.00665 -0.00611 -0.93092 Z36 2.29032 0.00040 0.00000 -0.02573 -0.02656 2.26376 X37 3.72074 0.00010 0.00000 -0.00203 -0.00294 3.71780 Y37 1.11523 -0.00007 0.00000 -0.00709 -0.00655 1.10868 Z37 2.25421 -0.00017 0.00000 -0.02866 -0.02968 2.22454 X38 2.08142 -0.00012 0.00000 -0.02049 -0.02145 2.05997 Y38 -2.22623 -0.00022 0.00000 -0.00874 -0.00816 -2.23439 Z38 3.60500 -0.00004 0.00000 -0.05363 -0.05459 3.55040 X39 -1.48118 -0.00003 0.00000 -0.01149 -0.01194 -1.49313 Y39 -0.52172 0.00000 0.00000 0.00078 0.00087 -0.52085 Z39 -0.62944 0.00002 0.00000 -0.02025 -0.02185 -0.65129 X40 0.60262 -0.00064 0.00000 -0.01176 -0.01223 0.59039 Y40 -2.08541 0.00005 0.00000 -0.00505 -0.00483 -2.09024 Z40 -0.00830 -0.00046 0.00000 -0.04565 -0.04682 -0.05512 X41 2.12864 -0.00030 0.00000 -0.02898 -0.02989 2.09875 Y41 -4.26105 0.00029 0.00000 -0.00781 -0.00721 -4.26826 Z41 3.80909 0.00003 0.00000 -0.05452 -0.05530 3.75378 X42 5.95608 -0.00004 0.00000 0.01499 0.01439 5.97047 Y42 -1.96828 -0.00010 0.00000 -0.00419 -0.00368 -1.97196 Z42 0.82283 0.00014 0.00000 -0.00292 -0.00337 0.81946 X43 7.38576 0.00010 0.00000 0.01669 0.01622 7.40198 Y43 -0.30077 0.00002 0.00000 -0.00581 -0.00537 -0.30614 Z43 -0.65350 -0.00003 0.00000 -0.00353 -0.00393 -0.65743 X44 6.53663 0.00003 0.00000 0.03426 0.03377 6.57040 Y44 -4.55083 0.00015 0.00000 -0.00060 -0.00007 -4.55090 Z44 0.77194 0.00001 0.00000 0.02396 0.02381 0.79575 X45 9.34050 -0.00002 0.00000 0.03680 0.03657 9.37707 Y45 -1.19196 -0.00011 0.00000 -0.00437 -0.00398 -1.19594 Z45 -2.15830 0.00007 0.00000 0.02167 0.02162 -2.13668 X46 6.91546 0.00010 0.00000 0.00366 0.00312 6.91857 Y46 1.69600 -0.00016 0.00000 -0.00862 -0.00820 1.68780 Z46 -0.63516 -0.00003 0.00000 -0.02246 -0.02310 -0.65826 X47 8.49025 -0.00007 0.00000 0.05484 0.05458 8.54483 Y47 -5.43530 0.00004 0.00000 0.00106 0.00154 -5.43376 Z47 -0.73165 0.00013 0.00000 0.04961 0.04981 -0.68185 X48 5.46337 0.00004 0.00000 0.03528 0.03468 5.49805 Y48 -5.87527 0.00001 0.00000 0.00168 0.00227 -5.87300 Z48 1.90674 0.00002 0.00000 0.02752 0.02733 1.93407 X49 9.89348 0.00001 0.00000 0.05607 0.05595 9.94943 Y49 -3.76093 0.00018 0.00000 -0.00086 -0.00045 -3.76137 Z49 -2.20171 0.00003 0.00000 0.04859 0.04883 -2.15288 X50 10.42622 0.00004 0.00000 0.03859 0.03847 10.46469 Y50 0.11434 -0.00002 0.00000 -0.00622 -0.00588 0.10846 Z50 -3.30203 0.00002 0.00000 0.02130 0.02128 -3.28075 X51 8.92388 0.00000 0.00000 0.07101 0.07083 8.99471 Y51 -7.43674 0.00013 0.00000 0.00409 0.00459 -7.43214 Z51 -0.76399 0.00008 0.00000 0.07151 0.07194 -0.69205 X52 11.41565 -0.00002 0.00000 0.07296 0.07302 11.48868 Y52 -4.46312 0.00005 0.00000 0.00040 0.00078 -4.46234 Z52 -3.37905 0.00009 0.00000 0.06944 0.06995 -3.30910 X53 0.71271 0.00043 0.00000 -0.02803 -0.02919 0.68352 Y53 -1.21134 -0.00020 0.00000 -0.00845 -0.00783 -1.21917 Z53 4.73977 -0.00096 0.00000 -0.06868 -0.06991 4.66986 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.073021 0.001800 NO RMS Displacement 0.023767 0.001200 NO Predicted change in Energy=-1.068340D-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 0.804064 1.419736 -1.347664 2 8 0 1.569025 2.311970 -0.548288 3 6 0 -0.470876 1.168932 -0.530013 4 8 0 -0.269156 1.897699 0.652752 5 6 0 -1.977300 -0.390107 0.744485 6 8 0 -2.510794 -1.690058 0.799569 7 6 0 -3.148285 0.449753 0.219666 8 8 0 -3.775742 -0.473995 -0.653528 9 6 0 -2.769768 1.733011 -0.496985 10 8 0 -1.579962 1.637241 -1.269606 11 6 0 -0.012463 4.138122 -0.285198 12 6 0 1.405231 3.314100 1.624693 13 6 0 0.673948 2.936318 0.356481 14 6 0 -3.681965 -1.748295 -0.035807 15 6 0 -4.889626 -2.011520 0.853811 16 6 0 -3.503386 -2.797645 -1.112852 17 1 0 1.378543 0.507112 -1.498403 18 1 0 0.540786 1.863614 -2.310457 19 1 0 -1.671921 -0.073971 1.743082 20 1 0 -3.822372 0.708226 1.046326 21 1 0 -3.561965 2.007915 -1.192609 22 1 0 -2.661452 2.528816 0.245455 23 1 0 -0.758275 4.547318 0.399419 24 1 0 -0.510027 3.856920 -1.213129 25 1 0 0.731001 4.908831 -0.496965 26 1 0 0.708583 3.770626 2.329571 27 1 0 2.187975 4.037631 1.391783 28 1 0 1.859082 2.441782 2.094522 29 1 0 -4.757607 -2.954550 1.388257 30 1 0 -5.794829 -2.075065 0.246033 31 1 0 -5.010048 -1.212791 1.588688 32 1 0 -3.404001 -3.783892 -0.654603 33 1 0 -2.604083 -2.568662 -1.682698 34 1 0 -4.373346 -2.806214 -1.773436 35 8 0 -0.783450 -1.076727 -1.298403 36 6 0 2.053953 -0.477836 1.342383 37 1 0 1.966747 0.600554 1.305116 38 6 0 1.097181 -1.162850 2.030233 39 6 0 -0.780345 -0.300526 -0.213073 40 8 0 0.325843 -1.119759 0.118668 41 1 0 1.123517 -2.237252 2.154103 42 6 0 3.170796 -1.033682 0.590309 43 6 0 3.925993 -0.159622 -0.201780 44 6 0 3.496161 -2.396564 0.599387 45 6 0 4.976623 -0.636106 -0.973783 46 1 0 3.664118 0.893894 -0.218973 47 6 0 4.546416 -2.869367 -0.171796 48 1 0 2.930607 -3.090347 1.210251 49 6 0 5.287343 -1.991870 -0.960888 50 1 0 5.550323 0.048311 -1.587520 51 1 0 4.790587 -3.925429 -0.160465 52 1 0 6.106159 -2.367215 -1.564267 53 1 0 0.363621 -0.621024 2.611957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2877519 0.1510551 0.1140786 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 2830.4193580643 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 = 2830.3692567711 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= 1.70D-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 -0.001160 -0.000307 -0.001212 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= 32828592. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3110 622. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3295. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3260 373. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12274210 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000061226 0.000045768 -0.000003501 2 8 -0.000099041 0.000039968 0.000043650 3 6 -0.000050183 0.000056694 -0.000001891 4 8 0.000026390 -0.000067936 -0.000195207 5 6 -0.000022977 0.000020936 0.000032778 6 8 -0.000167738 0.000066502 -0.000173563 7 6 0.000005602 -0.000057041 0.000045155 8 8 0.000141696 -0.000043887 0.000213491 9 6 0.000029430 0.000050841 -0.000012712 10 8 -0.000003811 -0.000035365 0.000187662 11 6 -0.000018438 -0.000035159 0.000052857 12 6 -0.000027388 -0.000008316 -0.000031392 13 6 0.000016855 0.000001823 -0.000018419 14 6 0.000012037 -0.000026543 -0.000020158 15 6 -0.000010236 -0.000008648 -0.000002573 16 6 -0.000102933 0.000073055 0.000048192 17 1 -0.000075664 0.000050706 0.000001412 18 1 -0.000003730 -0.000005424 0.000051503 19 1 -0.000047742 -0.000072438 -0.000153443 20 1 0.000100451 -0.000066544 -0.000082626 21 1 0.000101797 -0.000037408 0.000136027 22 1 0.000025673 -0.000071761 -0.000062581 23 1 0.000062720 -0.000047414 -0.000039721 24 1 0.000012165 0.000000500 0.000071405 25 1 -0.000016182 -0.000004130 0.000020897 26 1 0.000061813 -0.000040350 -0.000054869 27 1 -0.000006767 -0.000011439 -0.000008892 28 1 -0.000017686 0.000018626 -0.000038127 29 1 -0.000029973 0.000070782 -0.000051995 30 1 0.000120482 -0.000005338 0.000116350 31 1 0.000054494 -0.000114262 -0.000098150 32 1 -0.000043615 0.000082932 -0.000055373 33 1 -0.000103759 0.000024754 0.000046178 34 1 0.000092850 0.000009017 0.000112467 35 8 0.000020716 0.000142961 0.000287559 36 6 -0.000301530 -0.000339684 0.000330506 37 1 0.000002731 -0.000017427 -0.000059367 38 6 0.000804869 0.000028870 -0.000584023 39 6 -0.000012343 -0.000094132 -0.000111314 40 8 -0.000323303 0.000096302 -0.000152289 41 1 -0.000026456 -0.000120646 0.000012006 42 6 0.000008628 -0.000269288 0.000098143 43 6 0.000222830 -0.000016685 -0.000117426 44 6 0.000093883 0.000166169 -0.000074859 45 6 -0.000083476 -0.000168411 0.000124152 46 1 0.000094518 -0.000206844 -0.000049689 47 6 -0.000154145 0.000024807 0.000187500 48 1 -0.000003617 0.000010948 0.000030739 49 6 0.000018059 0.000268349 -0.000007624 50 1 0.000027454 -0.000007607 0.000013162 51 1 -0.000047248 0.000232908 0.000079158 52 1 -0.000104169 0.000116265 0.000140437 53 1 -0.000192771 0.000299643 -0.000221604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804869 RMS 0.000132840 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 --- -0.12331 0.00011 0.00028 0.00042 0.00048 Eigenvalues --- 0.00084 0.00097 0.00127 0.00157 0.00177 Eigenvalues --- 0.00179 0.00243 0.00271 0.00300 0.00365 Eigenvalues --- 0.00400 0.00481 0.00586 0.00659 0.00741 Eigenvalues --- 0.00842 0.00867 0.01201 0.01465 0.01466 Eigenvalues --- 0.01519 0.01841 0.01895 0.01934 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03251 0.03378 Eigenvalues --- 0.03494 0.03765 0.03959 0.04349 0.04612 Eigenvalues --- 0.04687 0.05089 0.05108 0.05296 0.05460 Eigenvalues --- 0.05494 0.05622 0.05805 0.05905 0.05957 Eigenvalues --- 0.06240 0.06507 0.06557 0.06751 0.06973 Eigenvalues --- 0.07289 0.07528 0.07807 0.08154 0.08666 Eigenvalues --- 0.08893 0.09354 0.09636 0.09795 0.10261 Eigenvalues --- 0.10299 0.10514 0.10600 0.10714 0.11134 Eigenvalues --- 0.11472 0.11811 0.11974 0.12358 0.12659 Eigenvalues --- 0.13094 0.13276 0.13750 0.14716 0.14956 Eigenvalues --- 0.15663 0.16394 0.17799 0.18428 0.18471 Eigenvalues --- 0.19417 0.19742 0.20734 0.20760 0.21149 Eigenvalues --- 0.21964 0.22382 0.23088 0.23522 0.24402 Eigenvalues --- 0.24814 0.26223 0.26876 0.30787 0.32568 Eigenvalues --- 0.33182 0.36520 0.37684 0.37965 0.42013 Eigenvalues --- 0.43994 0.45689 0.45931 0.49138 0.49681 Eigenvalues --- 0.50205 0.53132 0.55249 0.56896 0.58007 Eigenvalues --- 0.59938 0.61438 0.62897 0.63378 0.66656 Eigenvalues --- 0.68513 0.69086 0.72260 0.74557 0.75784 Eigenvalues --- 0.76205 0.78583 0.78812 0.79213 0.80686 Eigenvalues --- 0.80954 0.83286 0.83834 0.84706 0.85127 Eigenvalues --- 0.85411 0.85795 0.86855 0.87617 0.88608 Eigenvalues --- 0.89593 0.90123 0.91459 0.93389 0.94025 Eigenvalues --- 1.00723 1.02751 1.04021 1.10802 1.14087 Eigenvalues --- 1.28748 1.30653 1.33261 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71840 0.40940 -0.23374 -0.23280 -0.22234 Z38 Y39 Z35 Y35 Y40 1 -0.21051 -0.14578 -0.13288 0.12859 0.12509 RFO step: Lambda0=9.081046117D-07 Lambda=-1.36554730D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 TrRot= -0.000653 -0.000006 -0.001256 -0.648548 -0.000142 0.648599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.51239 -0.00006 0.00000 -0.02303 -0.02351 1.48887 Y1 2.74456 0.00005 0.00000 0.00617 0.00601 2.75057 Z1 -2.75686 0.00000 0.00000 -0.02030 -0.02163 -2.77849 X2 2.97293 -0.00010 0.00000 -0.01297 -0.01371 2.95923 Y2 4.39938 0.00004 0.00000 0.00123 0.00127 4.40065 Z2 -1.22623 0.00004 0.00000 -0.02444 -0.02573 -1.25197 X3 -0.89426 -0.00005 0.00000 -0.01322 -0.01385 -0.90811 Y3 2.26131 0.00006 0.00000 0.00133 0.00117 2.26248 Z3 -1.21050 0.00000 0.00000 -0.00646 -0.00801 -1.21851 X4 -0.49736 0.00003 0.00000 0.00345 0.00250 -0.49486 Y4 3.60248 -0.00007 0.00000 -0.00947 -0.00941 3.59307 Z4 1.04367 -0.00020 0.00000 -0.00295 -0.00456 1.03911 X5 -3.74973 -0.00002 0.00000 -0.00315 -0.00390 -3.75362 Y5 -0.70431 0.00002 0.00000 -0.00900 -0.00910 -0.71341 Z5 1.16348 0.00003 0.00000 -0.00509 -0.00671 1.15677 X6 -4.77178 -0.00017 0.00000 -0.00549 -0.00612 -4.77789 Y6 -3.15630 0.00007 0.00000 -0.00825 -0.00840 -3.16470 Z6 1.23423 -0.00017 0.00000 -0.01611 -0.01764 1.21660 X7 -5.95672 0.00001 0.00000 -0.00648 -0.00721 -5.96393 Y7 0.91025 -0.00006 0.00000 0.00081 0.00052 0.91078 Z7 0.20351 0.00005 0.00000 0.01944 0.01743 0.22094 X8 -7.15826 0.00014 0.00000 -0.02120 -0.02165 -7.17990 Y8 -0.80350 -0.00004 0.00000 0.01350 0.01301 -0.79050 Z8 -1.46842 0.00021 0.00000 0.01731 0.01531 -1.45311 X9 -5.23203 0.00003 0.00000 -0.01057 -0.01127 -5.24330 Y9 3.35120 0.00005 0.00000 0.00714 0.00678 3.35797 Z9 -1.11671 -0.00001 0.00000 0.02929 0.02715 -1.08955 X10 -2.98977 0.00000 0.00000 -0.02165 -0.02217 -3.01194 Y10 3.17926 -0.00004 0.00000 0.01002 0.00964 3.18890 Z10 -2.58725 0.00019 0.00000 0.01219 0.01033 -2.57693 X11 0.00619 -0.00002 0.00000 -0.01027 -0.01125 -0.00506 Y11 7.85959 -0.00004 0.00000 -0.00171 -0.00177 7.85782 Z11 -0.66670 0.00005 0.00000 0.01220 0.01027 -0.65643 X12 2.68860 -0.00003 0.00000 0.01690 0.01560 2.70420 Y12 6.23290 -0.00001 0.00000 -0.01558 -0.01520 6.21770 Z12 2.90916 -0.00003 0.00000 -0.01510 -0.01658 2.89258 X13 1.29428 0.00002 0.00000 -0.00081 -0.00181 1.29247 Y13 5.56309 0.00000 0.00000 -0.00643 -0.00633 5.55677 Z13 0.50704 -0.00002 0.00000 -0.00745 -0.00904 0.49800 X14 -6.99101 0.00001 0.00000 -0.01786 -0.01831 -7.00931 Y14 -3.22985 -0.00003 0.00000 0.00628 0.00588 -3.22396 Z14 -0.33803 -0.00002 0.00000 0.00095 -0.00083 -0.33886 X15 -9.27019 -0.00001 0.00000 -0.00530 -0.00592 -9.27611 Y15 -3.73936 -0.00001 0.00000 0.00016 -0.00020 -3.73956 Z15 1.34351 0.00000 0.00000 0.01599 0.01400 1.35751 X16 -6.67210 -0.00010 0.00000 -0.03808 -0.03820 -6.71030 Y16 -5.18390 0.00007 0.00000 0.01911 0.01856 -5.16535 Z16 -2.40409 0.00005 0.00000 -0.01410 -0.01567 -2.41976 X17 2.58697 -0.00008 0.00000 -0.02530 -0.02565 2.56132 Y17 1.01821 0.00005 0.00000 0.00691 0.00677 1.02498 Z17 -3.07143 0.00000 0.00000 -0.03215 -0.03320 -3.10463 X18 1.01347 0.00000 0.00000 -0.03442 -0.03474 0.97873 Y18 3.61350 -0.00001 0.00000 0.01180 0.01145 3.62495 Z18 -4.56170 0.00005 0.00000 -0.01446 -0.01591 -4.57761 X19 -3.16267 -0.00005 0.00000 0.00654 0.00555 -3.15712 Y19 -0.13868 -0.00007 0.00000 -0.02236 -0.02227 -0.16095 Z19 3.05726 -0.00015 0.00000 -0.00438 -0.00598 3.05128 X20 -7.22230 0.00010 0.00000 0.00536 0.00443 -7.21787 Y20 1.38247 -0.00007 0.00000 -0.00627 -0.00649 1.37597 Z20 1.77733 -0.00008 0.00000 0.03097 0.02879 1.80612 X21 -6.73055 0.00010 0.00000 -0.01870 -0.01928 -6.74984 Y21 3.89901 -0.00004 0.00000 0.01858 0.01803 3.91704 Z21 -2.41799 0.00014 0.00000 0.04357 0.04121 -2.37677 X22 -5.01377 0.00003 0.00000 0.00342 0.00248 -5.01128 Y22 4.83257 -0.00007 0.00000 -0.00198 -0.00221 4.83036 Z22 0.30800 -0.00006 0.00000 0.03662 0.03439 0.34239 X23 -1.39420 0.00006 0.00000 -0.00184 -0.00301 -1.39721 Y23 8.62141 -0.00005 0.00000 -0.00913 -0.00915 8.61226 Z23 0.64348 -0.00004 0.00000 0.02556 0.02341 0.66690 X24 -0.94319 0.00001 0.00000 -0.02192 -0.02268 -0.96587 Y24 7.36005 0.00000 0.00000 0.00633 0.00607 7.36612 Z24 -2.42469 0.00007 0.00000 0.01625 0.01425 -2.41043 X25 1.41818 -0.00002 0.00000 -0.01392 -0.01493 1.40325 Y25 9.31376 0.00000 0.00000 0.00119 0.00117 9.31492 Z25 -1.04993 0.00002 0.00000 0.00992 0.00803 -1.04191 X26 1.38176 0.00006 0.00000 0.02676 0.02526 1.40703 Y26 7.08304 -0.00004 0.00000 -0.02153 -0.02110 7.06194 Z26 4.25865 -0.00005 0.00000 -0.00182 -0.00352 4.25513 X27 4.17416 -0.00001 0.00000 0.01287 0.01155 4.18571 Y27 7.59810 -0.00001 0.00000 -0.01312 -0.01270 7.58540 Z27 2.48438 -0.00001 0.00000 -0.02132 -0.02275 2.46163 X28 3.53972 -0.00002 0.00000 0.02482 0.02351 3.56323 Y28 4.56638 0.00002 0.00000 -0.01820 -0.01770 4.54868 Z28 3.76911 -0.00004 0.00000 -0.02804 -0.02928 3.73982 X29 -9.02758 -0.00003 0.00000 -0.00116 -0.00180 -9.02938 Y29 -5.53782 0.00007 0.00000 -0.00705 -0.00732 -5.54514 Z29 2.32569 -0.00005 0.00000 0.00172 -0.00008 2.32561 X30 -10.98540 0.00012 0.00000 -0.01498 -0.01546 -11.00087 Y30 -3.83230 -0.00001 0.00000 0.01177 0.01122 -3.82107 Z30 0.19936 0.00012 0.00000 0.02966 0.02749 0.22685 X31 -9.48419 0.00005 0.00000 0.00988 0.00903 -9.47516 Y31 -2.24975 -0.00011 0.00000 -0.00910 -0.00935 -2.25910 Z31 2.75554 -0.00010 0.00000 0.02803 0.02590 2.78144 X32 -6.49213 -0.00004 0.00000 -0.03614 -0.03625 -6.52838 Y32 -7.06151 0.00008 0.00000 0.01309 0.01261 -7.04889 Z32 -1.56689 -0.00006 0.00000 -0.02812 -0.02951 -1.59640 X33 -4.97391 -0.00010 0.00000 -0.04527 -0.04528 -5.01919 Y33 -4.74483 0.00002 0.00000 0.02226 0.02170 -4.72314 Z33 -3.48033 0.00005 0.00000 -0.02406 -0.02548 -3.50581 X34 -8.32045 0.00009 0.00000 -0.04741 -0.04739 -8.36784 Y34 -5.17185 0.00001 0.00000 0.03133 0.03059 -5.14127 Z34 -3.64669 0.00011 0.00000 -0.00151 -0.00327 -3.64996 X35 -1.51460 0.00002 0.00000 -0.02453 -0.02477 -1.53937 Y35 -1.95658 0.00014 0.00000 0.00826 0.00794 -1.94864 Z35 -2.72403 0.00029 0.00000 -0.02218 -0.02344 -2.74748 X36 3.87100 -0.00030 0.00000 -0.00117 -0.00203 3.86897 Y36 -0.93092 -0.00034 0.00000 -0.00356 -0.00318 -0.93410 Z36 2.26376 0.00033 0.00000 -0.03304 -0.03377 2.22998 X37 3.71780 0.00000 0.00000 -0.01042 -0.01137 3.70643 Y37 1.10868 -0.00002 0.00000 -0.00454 -0.00417 1.10451 Z37 2.22454 -0.00006 0.00000 -0.04779 -0.04872 2.17581 X38 2.05997 0.00080 0.00000 -0.00286 -0.00379 2.05618 Y38 -2.23439 0.00003 0.00000 -0.00099 -0.00059 -2.23497 Z38 3.55040 -0.00058 0.00000 -0.03901 -0.03984 3.51057 X39 -1.49313 -0.00001 0.00000 -0.01213 -0.01269 -1.50581 Y39 -0.52085 -0.00009 0.00000 -0.00089 -0.00103 -0.52188 Z39 -0.65129 -0.00011 0.00000 -0.01589 -0.01727 -0.66856 X40 0.59039 -0.00032 0.00000 -0.01036 -0.01089 0.57949 Y40 -2.09024 0.00010 0.00000 -0.00505 -0.00504 -2.09528 Z40 -0.05512 -0.00015 0.00000 -0.03533 -0.03634 -0.09146 X41 2.09875 -0.00003 0.00000 0.00174 0.00089 2.09964 Y41 -4.26826 -0.00012 0.00000 -0.00010 0.00032 -4.26794 Z41 3.75378 0.00001 0.00000 -0.02510 -0.02575 3.72803 X42 5.97047 0.00001 0.00000 0.01470 0.01405 5.98452 Y42 -1.97196 -0.00027 0.00000 -0.00344 -0.00307 -1.97503 Z42 0.81946 0.00010 0.00000 -0.00906 -0.00948 0.80999 X43 7.40198 0.00022 0.00000 0.01805 0.01749 7.41947 Y43 -0.30614 -0.00002 0.00000 -0.00657 -0.00625 -0.31239 Z43 -0.65743 -0.00012 0.00000 -0.00960 -0.00999 -0.66742 X44 6.57040 0.00009 0.00000 0.03274 0.03222 6.60263 Y44 -4.55090 0.00017 0.00000 0.00046 0.00086 -4.55004 Z44 0.79575 -0.00007 0.00000 0.02038 0.02026 0.81601 X45 9.37707 -0.00008 0.00000 0.04049 0.04014 9.41721 Y45 -1.19594 -0.00017 0.00000 -0.00598 -0.00568 -1.20162 Z45 -2.13668 0.00012 0.00000 0.01986 0.01977 -2.11691 X46 6.91857 0.00009 0.00000 0.00477 0.00411 6.92268 Y46 1.68780 -0.00021 0.00000 -0.00970 -0.00941 1.67839 Z46 -0.65826 -0.00005 0.00000 -0.03132 -0.03194 -0.69020 X47 8.54483 -0.00015 0.00000 0.05545 0.05515 8.59997 Y47 -5.43376 0.00002 0.00000 0.00121 0.00159 -5.43216 Z47 -0.68185 0.00019 0.00000 0.05008 0.05026 -0.63158 X48 5.49805 0.00000 0.00000 0.03045 0.02988 5.52793 Y48 -5.87300 0.00001 0.00000 0.00369 0.00414 -5.86886 Z48 1.93407 0.00003 0.00000 0.02210 0.02197 1.95604 X49 9.94943 0.00002 0.00000 0.05967 0.05945 10.00887 Y49 -3.76137 0.00027 0.00000 -0.00199 -0.00167 -3.76304 Z49 -2.15288 -0.00001 0.00000 0.05038 0.05058 -2.10230 X50 10.46469 0.00003 0.00000 0.04407 0.04378 10.50847 Y50 0.10846 -0.00001 0.00000 -0.00876 -0.00850 0.09996 Z50 -3.28075 0.00001 0.00000 0.02009 0.02001 -3.26074 X51 8.99471 -0.00005 0.00000 0.07086 0.07065 9.06537 Y51 -7.43214 0.00023 0.00000 0.00454 0.00495 -7.42719 Z51 -0.69205 0.00008 0.00000 0.07399 0.07439 -0.61765 X52 11.48868 -0.00010 0.00000 0.07846 0.07840 11.56707 Y52 -4.46234 0.00012 0.00000 -0.00135 -0.00104 -4.46338 Z52 -3.30910 0.00014 0.00000 0.07478 0.07521 -3.23389 X53 0.68352 -0.00019 0.00000 -0.01411 -0.01522 0.66830 Y53 -1.21917 0.00030 0.00000 0.00567 0.00609 -1.21308 Z53 4.66986 -0.00022 0.00000 -0.05742 -0.05849 4.61137 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.078396 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-6.301697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787717 1.427349 -1.355777 2 8 0 1.556580 2.317226 -0.557422 3 6 0 -0.480726 1.169450 -0.530169 4 8 0 -0.270871 1.890733 0.655825 5 6 0 -1.976954 -0.401127 0.743320 6 8 0 -2.508517 -1.702148 0.790439 7 6 0 -3.152235 0.442317 0.234076 8 8 0 -3.786068 -0.474561 -0.641654 9 6 0 -2.779603 1.731296 -0.475186 10 8 0 -1.596085 1.641262 -1.258088 11 6 0 -0.027658 4.137770 -0.269948 12 6 0 1.408116 3.305943 1.622780 13 6 0 0.667228 2.933748 0.358402 14 6 0 -3.686891 -1.753777 -0.035147 15 6 0 -4.886511 -2.024733 0.862992 16 6 0 -3.517463 -2.793957 -1.122502 17 1 0 1.363064 0.516700 -1.515092 18 1 0 0.516496 1.875472 -2.314424 19 1 0 -1.666293 -0.093265 1.742764 20 1 0 -3.819950 0.693916 1.067989 21 1 0 -3.577423 2.011797 -1.162123 22 1 0 -2.665124 2.521168 0.272703 23 1 0 -0.769384 4.540024 0.423246 24 1 0 -0.531547 3.861450 -1.195943 25 1 0 0.711843 4.912176 -0.482050 26 1 0 0.716204 3.756389 2.336241 27 1 0 2.186791 4.033051 1.387328 28 1 0 1.868672 2.432345 2.083671 29 1 0 -4.749538 -2.972402 1.387961 30 1 0 -5.797271 -2.083042 0.263004 31 1 0 -5.000155 -1.232503 1.606016 32 1 0 -3.414253 -3.784148 -0.673674 33 1 0 -2.622998 -2.560130 -1.697959 34 1 0 -4.392973 -2.796786 -1.775796 35 8 0 -0.794579 -1.071913 -1.311133 36 6 0 2.056069 -0.477703 1.322791 37 1 0 1.961387 0.599886 1.279926 38 6 0 1.100634 -1.165053 2.006914 39 6 0 -0.785811 -0.302606 -0.220859 40 8 0 0.323601 -1.122175 0.098058 41 1 0 1.132054 -2.239051 2.135986 42 6 0 3.181957 -1.029083 0.581370 43 6 0 3.936171 -0.153293 -0.209881 44 6 0 3.520074 -2.388854 0.603043 45 6 0 4.999108 -0.625117 -0.968110 46 1 0 3.664781 0.897760 -0.236252 47 6 0 4.582769 -2.856911 -0.154230 48 1 0 2.955476 -3.083486 1.213891 49 6 0 5.323165 -1.977755 -0.942022 50 1 0 5.572549 0.060433 -1.580829 51 1 0 4.837578 -3.910412 -0.132556 52 1 0 6.152263 -2.349353 -1.533911 53 1 0 0.360325 -0.622794 2.580535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2884600 0.1502460 0.1135961 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 2828.8911314791 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 = 2828.8410627905 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= 1.70D-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 -0.000970 -0.000397 -0.001214 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32769075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3285 344. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2196 2102. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12280598 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000064504 0.000034233 -0.000002644 2 8 -0.000119394 0.000045418 0.000072083 3 6 -0.000054685 0.000068081 -0.000014603 4 8 0.000048684 -0.000080621 -0.000189612 5 6 -0.000035876 0.000020821 0.000018196 6 8 -0.000171553 0.000094797 -0.000173397 7 6 -0.000014480 -0.000072132 0.000034562 8 8 0.000141017 -0.000049077 0.000209356 9 6 0.000028752 0.000058945 -0.000017165 10 8 0.000009768 -0.000035434 0.000184047 11 6 -0.000027322 -0.000042877 0.000053930 12 6 -0.000045257 -0.000013743 -0.000022294 13 6 0.000030179 0.000008243 -0.000015989 14 6 0.000023737 -0.000024016 -0.000031918 15 6 -0.000032684 -0.000001331 0.000006141 16 6 -0.000104621 0.000059769 0.000062579 17 1 -0.000040910 0.000054606 0.000013318 18 1 0.000008932 -0.000015174 0.000073767 19 1 -0.000030887 -0.000054050 -0.000135267 20 1 0.000086564 -0.000065830 -0.000088509 21 1 0.000122445 -0.000048145 0.000133450 22 1 0.000022840 -0.000092489 -0.000093330 23 1 0.000082815 -0.000054610 -0.000062340 24 1 0.000029351 0.000001825 0.000088572 25 1 -0.000011986 -0.000003230 0.000016497 26 1 0.000076300 -0.000049103 -0.000076884 27 1 -0.000017213 -0.000008644 0.000001384 28 1 -0.000040038 0.000046844 -0.000049758 29 1 -0.000039699 0.000089106 -0.000062027 30 1 0.000133937 -0.000005299 0.000118832 31 1 0.000052407 -0.000134161 -0.000131668 32 1 -0.000041010 0.000095129 -0.000052205 33 1 -0.000084456 0.000023664 0.000044066 34 1 0.000112384 0.000002205 0.000121151 35 8 0.000112109 0.000049020 0.000284067 36 6 0.000641235 0.000325265 -0.000358143 37 1 0.000066843 -0.000095976 -0.000091605 38 6 -0.000545055 -0.000389209 0.000352868 39 6 -0.000024598 -0.000021812 -0.000015289 40 8 -0.000334648 0.000085778 -0.000311979 41 1 -0.000116323 0.000110647 -0.000013855 42 6 0.000101858 -0.000293876 -0.000005612 43 6 0.000302918 -0.000081206 -0.000220901 44 6 0.000185768 0.000193655 -0.000141150 45 6 -0.000150549 -0.000212563 0.000180512 46 1 0.000097986 -0.000261179 -0.000064298 47 6 -0.000254254 0.000035814 0.000244720 48 1 0.000013799 0.000006730 0.000011588 49 6 0.000013222 0.000355696 -0.000038733 50 1 0.000012512 -0.000003437 0.000010539 51 1 -0.000097753 0.000305442 0.000079502 52 1 -0.000213785 0.000177061 0.000193105 53 1 0.000155179 -0.000139565 -0.000127657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641235 RMS 0.000142153 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 --- -0.12331 0.00010 0.00025 0.00044 0.00050 Eigenvalues --- 0.00083 0.00097 0.00127 0.00157 0.00177 Eigenvalues --- 0.00179 0.00243 0.00271 0.00299 0.00365 Eigenvalues --- 0.00400 0.00480 0.00586 0.00659 0.00742 Eigenvalues --- 0.00842 0.00867 0.01201 0.01465 0.01467 Eigenvalues --- 0.01519 0.01841 0.01896 0.01934 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03251 0.03378 Eigenvalues --- 0.03494 0.03765 0.03959 0.04348 0.04612 Eigenvalues --- 0.04686 0.05089 0.05108 0.05296 0.05459 Eigenvalues --- 0.05495 0.05622 0.05805 0.05905 0.05956 Eigenvalues --- 0.06240 0.06508 0.06558 0.06751 0.06973 Eigenvalues --- 0.07288 0.07525 0.07807 0.08155 0.08666 Eigenvalues --- 0.08893 0.09355 0.09635 0.09795 0.10259 Eigenvalues --- 0.10299 0.10514 0.10600 0.10713 0.11134 Eigenvalues --- 0.11472 0.11811 0.11974 0.12359 0.12659 Eigenvalues --- 0.13094 0.13276 0.13751 0.14716 0.14956 Eigenvalues --- 0.15662 0.16394 0.17800 0.18428 0.18470 Eigenvalues --- 0.19418 0.19741 0.20734 0.20760 0.21149 Eigenvalues --- 0.21964 0.22382 0.23089 0.23522 0.24403 Eigenvalues --- 0.24813 0.26223 0.26874 0.30787 0.32568 Eigenvalues --- 0.33180 0.36520 0.37684 0.37964 0.42008 Eigenvalues --- 0.43993 0.45689 0.45932 0.49139 0.49679 Eigenvalues --- 0.50204 0.53131 0.55250 0.56896 0.58007 Eigenvalues --- 0.59938 0.61438 0.62897 0.63377 0.66656 Eigenvalues --- 0.68513 0.69087 0.72260 0.74557 0.75784 Eigenvalues --- 0.76205 0.78581 0.78820 0.79212 0.80689 Eigenvalues --- 0.80958 0.83281 0.83835 0.84704 0.85129 Eigenvalues --- 0.85412 0.85798 0.86855 0.87619 0.88608 Eigenvalues --- 0.89594 0.90122 0.91458 0.93389 0.94027 Eigenvalues --- 1.00721 1.02751 1.04023 1.10798 1.14086 Eigenvalues --- 1.28749 1.30654 1.33261 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71872 0.40949 -0.23370 -0.23254 -0.22213 Z38 Y39 Z35 Y35 Y40 1 -0.21017 -0.14577 -0.13269 0.12853 0.12515 RFO step: Lambda0=6.599112683D-07 Lambda=-7.21260790D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 TrRot= -0.000636 0.000065 -0.001093 -0.709038 -0.000184 0.709085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.48887 -0.00006 0.00000 -0.01919 -0.01956 1.46931 Y1 2.75057 0.00003 0.00000 -0.00003 -0.00023 2.75034 Z1 -2.77849 0.00000 0.00000 -0.01924 -0.02046 -2.79895 X2 2.95923 -0.00012 0.00000 -0.00916 -0.00982 2.94941 Y2 4.40065 0.00005 0.00000 -0.00364 -0.00359 4.39707 Z2 -1.25197 0.00007 0.00000 -0.02484 -0.02605 -1.27802 X3 -0.90811 -0.00005 0.00000 -0.01040 -0.01097 -0.91909 Y3 2.26248 0.00007 0.00000 -0.00137 -0.00150 2.26098 Z3 -1.21851 -0.00001 0.00000 -0.00641 -0.00790 -1.22641 X4 -0.49486 0.00005 0.00000 0.00689 0.00594 -0.48892 Y4 3.59307 -0.00008 0.00000 -0.01112 -0.01096 3.58211 Z4 1.03911 -0.00019 0.00000 -0.00385 -0.00544 1.03367 X5 -3.75362 -0.00004 0.00000 -0.00396 -0.00472 -3.75834 Y5 -0.71341 0.00002 0.00000 -0.00751 -0.00748 -0.72089 Z5 1.15677 0.00002 0.00000 -0.00482 -0.00635 1.15042 X6 -4.77789 -0.00017 0.00000 -0.00897 -0.00962 -4.78752 Y6 -3.16470 0.00009 0.00000 -0.00553 -0.00554 -3.17024 Z6 1.21660 -0.00017 0.00000 -0.01387 -0.01525 1.20135 X7 -5.96393 -0.00001 0.00000 -0.00527 -0.00598 -5.96991 Y7 0.91078 -0.00007 0.00000 0.00308 0.00289 0.91367 Z7 0.22094 0.00003 0.00000 0.01756 0.01553 0.23647 X8 -7.17990 0.00014 0.00000 -0.02021 -0.02061 -7.20051 Y8 -0.79050 -0.00005 0.00000 0.01551 0.01506 -0.77544 Z8 -1.45311 0.00021 0.00000 0.01609 0.01409 -1.43902 X9 -5.24330 0.00003 0.00000 -0.00651 -0.00716 -5.25046 Y9 3.35797 0.00006 0.00000 0.00789 0.00758 3.36555 Z9 -1.08955 -0.00002 0.00000 0.02638 0.02415 -1.06540 X10 -3.01194 0.00001 0.00000 -0.01714 -0.01757 -3.02951 Y10 3.18890 -0.00004 0.00000 0.00839 0.00801 3.19691 Z10 -2.57693 0.00018 0.00000 0.01081 0.00891 -2.56802 X11 -0.00506 -0.00003 0.00000 -0.00486 -0.00577 -0.01084 Y11 7.85782 -0.00004 0.00000 -0.00543 -0.00544 7.85238 Z11 -0.65643 0.00005 0.00000 0.00684 0.00481 -0.65162 X12 2.70420 -0.00005 0.00000 0.02010 0.01877 2.72297 Y12 6.21770 -0.00001 0.00000 -0.01553 -0.01500 6.20270 Z12 2.89258 -0.00002 0.00000 -0.01821 -0.01966 2.87292 X13 1.29247 0.00003 0.00000 0.00317 0.00220 1.29468 Y13 5.55677 0.00001 0.00000 -0.00915 -0.00896 5.54780 Z13 0.49800 -0.00002 0.00000 -0.00986 -0.01144 0.48656 X14 -7.00931 0.00002 0.00000 -0.01995 -0.02039 -7.02970 Y14 -3.22396 -0.00002 0.00000 0.00929 0.00899 -3.21498 Z14 -0.33886 -0.00003 0.00000 0.00179 0.00010 -0.33875 X15 -9.27611 -0.00003 0.00000 -0.00927 -0.00992 -9.28603 Y15 -3.73956 0.00000 0.00000 0.00658 0.00638 -3.73318 Z15 1.35751 0.00001 0.00000 0.01496 0.01302 1.37053 X16 -6.71030 -0.00010 0.00000 -0.04021 -0.04027 -6.75057 Y16 -5.16535 0.00006 0.00000 0.02002 0.01948 -5.14587 Z16 -2.41976 0.00006 0.00000 -0.01065 -0.01207 -2.43183 X17 2.56132 -0.00004 0.00000 -0.02211 -0.02236 2.53896 Y17 1.02498 0.00005 0.00000 -0.00018 -0.00037 1.02461 Z17 -3.10463 0.00001 0.00000 -0.02765 -0.02851 -3.13314 X18 0.97873 0.00001 0.00000 -0.02867 -0.02883 0.94990 Y18 3.62495 -0.00002 0.00000 0.00329 0.00285 3.62779 Z18 -4.57761 0.00007 0.00000 -0.01478 -0.01617 -4.59379 X19 -3.15712 -0.00003 0.00000 0.00617 0.00511 -3.15201 Y19 -0.16095 -0.00005 0.00000 -0.01980 -0.01951 -0.18046 Z19 3.05128 -0.00014 0.00000 -0.00466 -0.00617 3.04511 X20 -7.21787 0.00009 0.00000 0.00601 0.00505 -7.21282 Y20 1.37597 -0.00007 0.00000 -0.00215 -0.00221 1.37377 Z20 1.80612 -0.00009 0.00000 0.02781 0.02555 1.83166 X21 -6.74984 0.00012 0.00000 -0.01331 -0.01380 -6.76364 Y21 3.91704 -0.00005 0.00000 0.01958 0.01905 3.93609 Z21 -2.37677 0.00013 0.00000 0.03971 0.03720 -2.33957 X22 -5.01128 0.00002 0.00000 0.00791 0.00699 -5.00429 Y22 4.83036 -0.00009 0.00000 -0.00069 -0.00081 4.82955 Z22 0.34239 -0.00009 0.00000 0.03274 0.03037 0.37276 X23 -1.39721 0.00008 0.00000 0.00356 0.00242 -1.39478 Y23 8.61226 -0.00005 0.00000 -0.01079 -0.01071 8.60155 Z23 0.66690 -0.00006 0.00000 0.01857 0.01625 0.68315 X24 -0.96587 0.00003 0.00000 -0.01597 -0.01662 -0.98249 Y24 7.36612 0.00000 0.00000 0.00087 0.00061 7.36672 Z24 -2.41043 0.00009 0.00000 0.01133 0.00922 -2.40121 X25 1.40325 -0.00001 0.00000 -0.00777 -0.00869 1.39456 Y25 9.31492 0.00000 0.00000 -0.00357 -0.00357 9.31136 Z25 -1.04191 0.00002 0.00000 0.00341 0.00140 -1.04051 X26 1.40703 0.00008 0.00000 0.02944 0.02789 1.43491 Y26 7.06194 -0.00005 0.00000 -0.02101 -0.02037 7.04157 Z26 4.25513 -0.00008 0.00000 -0.00608 -0.00782 4.24731 X27 4.18571 -0.00002 0.00000 0.01539 0.01406 4.19977 Y27 7.58540 -0.00001 0.00000 -0.01265 -0.01209 7.57331 Z27 2.46163 0.00000 0.00000 -0.02526 -0.02667 2.43496 X28 3.56323 -0.00004 0.00000 0.02858 0.02721 3.59044 Y28 4.54868 0.00005 0.00000 -0.01676 -0.01609 4.53259 Z28 3.73982 -0.00005 0.00000 -0.02957 -0.03070 3.70912 X29 -9.02938 -0.00004 0.00000 -0.00804 -0.00874 -9.03812 Y29 -5.54514 0.00009 0.00000 0.00030 0.00022 -5.54493 Z29 2.32561 -0.00006 0.00000 0.00255 0.00086 2.32648 X30 -11.00087 0.00013 0.00000 -0.01768 -0.01818 -11.01904 Y30 -3.82107 -0.00001 0.00000 0.01851 0.01809 -3.80299 Z30 0.22685 0.00012 0.00000 0.02726 0.02508 0.25193 X31 -9.47516 0.00005 0.00000 0.00595 0.00503 -9.47012 Y31 -2.25910 -0.00013 0.00000 -0.00125 -0.00129 -2.26039 Z31 2.78144 -0.00013 0.00000 0.02495 0.02281 2.80424 X32 -6.52838 -0.00004 0.00000 -0.04027 -0.04035 -6.56873 Y32 -7.04889 0.00010 0.00000 0.01501 0.01457 -7.03433 Z32 -1.59640 -0.00005 0.00000 -0.02254 -0.02371 -1.62012 X33 -5.01919 -0.00008 0.00000 -0.04643 -0.04635 -5.06554 Y33 -4.72314 0.00002 0.00000 0.02108 0.02048 -4.70266 Z33 -3.50581 0.00004 0.00000 -0.01972 -0.02096 -3.52677 X34 -8.36784 0.00011 0.00000 -0.04850 -0.04839 -8.41623 Y34 -5.14127 0.00000 0.00000 0.03179 0.03102 -5.11025 Z34 -3.64996 0.00012 0.00000 0.00104 -0.00062 -3.65058 X35 -1.53937 0.00011 0.00000 -0.02498 -0.02514 -1.56451 Y35 -1.94864 0.00005 0.00000 0.00635 0.00601 -1.94264 Z35 -2.74748 0.00028 0.00000 -0.02112 -0.02220 -2.76967 X36 3.86897 0.00064 0.00000 -0.00064 -0.00154 3.86743 Y36 -0.93410 0.00033 0.00000 -0.01377 -0.01326 -0.94737 Z36 2.22998 -0.00036 0.00000 -0.01991 -0.02035 2.20963 X37 3.70643 0.00007 0.00000 -0.00530 -0.00629 3.70014 Y37 1.10451 -0.00010 0.00000 -0.01462 -0.01412 1.09039 Z37 2.17581 -0.00009 0.00000 -0.01658 -0.01728 2.15853 X38 2.05618 -0.00055 0.00000 -0.01316 -0.01417 2.04201 Y38 -2.23497 -0.00039 0.00000 -0.02297 -0.02240 -2.25737 Z38 3.51057 0.00035 0.00000 -0.04194 -0.04248 3.46809 X39 -1.50581 -0.00002 0.00000 -0.01235 -0.01287 -1.51868 Y39 -0.52188 -0.00002 0.00000 -0.00258 -0.00267 -0.52455 Z39 -0.66856 -0.00002 0.00000 -0.01491 -0.01615 -0.68472 X40 0.57949 -0.00033 0.00000 -0.01223 -0.01275 0.56674 Y40 -2.09528 0.00009 0.00000 -0.00770 -0.00762 -2.10290 Z40 -0.09146 -0.00031 0.00000 -0.03302 -0.03378 -0.12524 X41 2.09964 -0.00012 0.00000 -0.01599 -0.01694 2.08270 Y41 -4.26794 0.00011 0.00000 -0.02275 -0.02215 -4.29009 Z41 3.72803 -0.00001 0.00000 -0.05248 -0.05277 3.67526 X42 5.98452 0.00010 0.00000 0.01409 0.01344 5.99796 Y42 -1.97503 -0.00029 0.00000 -0.00417 -0.00372 -1.97875 Z42 0.80999 -0.00001 0.00000 -0.00273 -0.00274 0.80724 X43 7.41947 0.00030 0.00000 0.00558 0.00505 7.42452 Y43 -0.31239 -0.00008 0.00000 -0.00160 -0.00127 -0.31366 Z43 -0.66742 -0.00022 0.00000 -0.00837 -0.00839 -0.67581 X44 6.60263 0.00019 0.00000 0.04381 0.04327 6.64590 Y44 -4.55004 0.00019 0.00000 0.00287 0.00335 -4.54669 Z44 0.81601 -0.00014 0.00000 0.02724 0.02762 0.84363 X45 9.41721 -0.00015 0.00000 0.02533 0.02504 9.44225 Y45 -1.20162 -0.00021 0.00000 0.00733 0.00759 -1.19403 Z45 -2.11691 0.00018 0.00000 0.01452 0.01489 -2.10203 X46 6.92268 0.00010 0.00000 -0.01594 -0.01655 6.90613 Y46 1.67839 -0.00026 0.00000 -0.00711 -0.00681 1.67158 Z46 -0.69020 -0.00006 0.00000 -0.02945 -0.02978 -0.71998 X47 8.59997 -0.00025 0.00000 0.06398 0.06368 8.66366 Y47 -5.43216 0.00004 0.00000 0.01199 0.01239 -5.41978 Z47 -0.63158 0.00024 0.00000 0.05048 0.05125 -0.58034 X48 5.52793 0.00001 0.00000 0.05384 0.05320 5.58113 Y48 -5.86886 0.00001 0.00000 0.00221 0.00278 -5.86608 Z48 1.95604 0.00001 0.00000 0.03579 0.03617 1.99221 X49 10.00887 0.00001 0.00000 0.05470 0.05452 10.06340 Y49 -3.76304 0.00036 0.00000 0.01421 0.01450 -3.74854 Z49 -2.10230 -0.00004 0.00000 0.04424 0.04500 -2.05730 X50 10.50847 0.00001 0.00000 0.01907 0.01888 10.52735 Y50 0.09996 0.00000 0.00000 0.00881 0.00898 0.10894 Z50 -3.26074 0.00001 0.00000 0.01033 0.01070 -3.25004 X51 9.06537 -0.00010 0.00000 0.08831 0.08809 9.15346 Y51 -7.42719 0.00031 0.00000 0.01777 0.01820 -7.40900 Z51 -0.61765 0.00008 0.00000 0.07504 0.07611 -0.54154 X52 11.56707 -0.00021 0.00000 0.07148 0.07149 11.63857 Y52 -4.46338 0.00018 0.00000 0.02150 0.02173 -4.44165 Z52 -3.23389 0.00019 0.00000 0.06355 0.06462 -3.16927 X53 0.66830 0.00016 0.00000 -0.01523 -0.01644 0.65186 Y53 -1.21308 -0.00014 0.00000 -0.03169 -0.03105 -1.24413 Z53 4.61137 -0.00013 0.00000 -0.04298 -0.04383 4.56754 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.088095 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-3.610457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774648 1.432248 -1.361970 2 8 0 1.548218 2.319041 -0.564619 3 6 0 -0.488045 1.169451 -0.529208 4 8 0 -0.269027 1.882517 0.660129 5 6 0 -1.977385 -0.410270 0.741859 6 8 0 -2.509629 -1.711237 0.780832 7 6 0 -3.155132 0.438625 0.247895 8 8 0 -3.796336 -0.470137 -0.630819 9 6 0 -2.785723 1.732811 -0.453276 10 8 0 -1.608371 1.646956 -1.245722 11 6 0 -0.036214 4.135622 -0.253662 12 6 0 1.415730 3.295045 1.622196 13 6 0 0.665291 2.928786 0.361747 14 6 0 -3.694546 -1.754334 -0.035676 15 6 0 -4.887325 -2.031008 0.869702 16 6 0 -3.535293 -2.785570 -1.132875 17 1 0 1.349666 0.522788 -1.528898 18 1 0 0.496887 1.884500 -2.316728 19 1 0 -1.660889 -0.111320 1.742090 20 1 0 -3.816505 0.684135 1.088582 21 1 0 -3.588227 2.020356 -1.131711 22 1 0 -2.664094 2.516232 0.300244 23 1 0 -0.773457 4.532010 0.447593 24 1 0 -0.546418 3.864564 -1.177689 25 1 0 0.700406 4.912693 -0.465966 26 1 0 0.728737 3.739589 2.344026 27 1 0 2.190622 4.025461 1.384445 28 1 0 1.882488 2.420120 2.074129 29 1 0 -4.747791 -2.983389 1.385244 30 1 0 -5.803046 -2.082585 0.276773 31 1 0 -4.993408 -1.245138 1.620479 32 1 0 -3.430212 -3.779631 -0.693305 33 1 0 -2.644964 -2.548253 -1.713237 34 1 0 -4.415826 -2.781545 -1.779298 35 8 0 -0.806996 -1.066149 -1.324292 36 6 0 2.058055 -0.485924 1.309643 37 1 0 1.959270 0.591193 1.271780 38 6 0 1.097681 -1.181740 1.980965 39 6 0 -0.791691 -0.304650 -0.228438 40 8 0 0.319320 -1.126298 0.077560 41 1 0 1.129318 -2.256016 2.101287 42 6 0 3.191840 -1.028208 0.574687 43 6 0 3.939548 -0.147702 -0.217662 44 6 0 3.547656 -2.383501 0.607934 45 6 0 5.012905 -0.610778 -0.966112 46 1 0 3.655239 0.899880 -0.251866 47 6 0 4.620989 -2.842710 -0.139365 48 1 0 2.989926 -3.081005 1.221771 49 6 0 5.354469 -1.959058 -0.928547 50 1 0 5.581475 0.078140 -1.579548 51 1 0 4.890198 -3.892577 -0.108008 52 1 0 6.192425 -2.323646 -1.512047 53 1 0 0.356022 -0.646889 2.556310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2893734 0.1494540 0.1131750 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 2827.5590111172 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 = 2827.5089774068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 642 RedAO= T EigKep= 1.71D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001423 -0.000395 -0.000755 Ang= -0.19 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32788908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3275 1889. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2961 1675. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12284023 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000035212 0.000033700 0.000022273 2 8 -0.000084704 0.000042022 0.000041295 3 6 -0.000032706 0.000041777 0.000008497 4 8 0.000027653 -0.000048948 -0.000162800 5 6 -0.000030311 0.000028792 0.000020478 6 8 -0.000141696 0.000056278 -0.000121225 7 6 -0.000017664 -0.000073831 0.000013960 8 8 0.000110009 -0.000003405 0.000161658 9 6 0.000022371 0.000060496 -0.000017652 10 8 0.000017329 -0.000004723 0.000137702 11 6 -0.000019188 -0.000024289 0.000038429 12 6 -0.000042505 -0.000007260 -0.000011443 13 6 0.000019004 -0.000010513 -0.000004808 14 6 0.000042907 -0.000010896 -0.000033541 15 6 -0.000045862 0.000012056 0.000009284 16 6 -0.000077667 0.000047559 0.000038508 17 1 -0.000036119 0.000027077 -0.000005210 18 1 0.000007405 -0.000000831 0.000042649 19 1 -0.000027872 -0.000036757 -0.000119192 20 1 0.000057141 -0.000053866 -0.000067813 21 1 0.000106512 -0.000035405 0.000101992 22 1 0.000011576 -0.000091352 -0.000091569 23 1 0.000065290 -0.000038644 -0.000048196 24 1 0.000031939 0.000004455 0.000073247 25 1 -0.000006271 0.000002514 0.000008957 26 1 0.000068457 -0.000041022 -0.000066007 27 1 -0.000025876 -0.000012660 0.000012748 28 1 -0.000036198 0.000042079 -0.000042655 29 1 -0.000030806 0.000054593 -0.000038788 30 1 0.000112837 0.000000903 0.000093536 31 1 0.000035636 -0.000111151 -0.000109181 32 1 -0.000026317 0.000056271 -0.000028802 33 1 -0.000048965 0.000022094 0.000027788 34 1 0.000097225 0.000002733 0.000097834 35 8 -0.000062809 0.000130604 0.000091464 36 6 -0.000386152 -0.000538426 0.000139252 37 1 -0.000073264 0.000061666 0.000021483 38 6 0.001096270 0.000092537 -0.000824335 39 6 0.000004758 -0.000091119 -0.000113649 40 8 -0.000026013 0.000072662 0.000107620 41 1 0.000143234 -0.000385267 0.000009728 42 6 0.000090757 -0.000520441 0.000026898 43 6 0.000201161 0.000016085 -0.000180979 44 6 0.000050162 0.000317868 -0.000103397 45 6 -0.000035812 -0.000382743 0.000104577 46 1 0.000118690 -0.000349883 -0.000040964 47 6 -0.000158374 -0.000048034 0.000173948 48 1 -0.000082279 0.000045152 0.000034627 49 6 -0.000013859 0.000476739 -0.000061079 50 1 0.000029751 -0.000020016 -0.000015769 51 1 -0.000130900 0.000441774 0.000052227 52 1 -0.000154092 0.000172896 0.000125062 53 1 -0.000678582 0.000578101 0.000471333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096270 RMS 0.000182872 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12331 0.00010 0.00026 0.00042 0.00049 Eigenvalues --- 0.00084 0.00097 0.00127 0.00157 0.00177 Eigenvalues --- 0.00179 0.00243 0.00271 0.00300 0.00368 Eigenvalues --- 0.00401 0.00481 0.00587 0.00659 0.00743 Eigenvalues --- 0.00842 0.00867 0.01201 0.01465 0.01467 Eigenvalues --- 0.01519 0.01841 0.01896 0.01934 0.02581 Eigenvalues --- 0.02644 0.02875 0.03046 0.03252 0.03378 Eigenvalues --- 0.03494 0.03765 0.03959 0.04348 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05296 0.05459 Eigenvalues --- 0.05495 0.05622 0.05805 0.05905 0.05956 Eigenvalues --- 0.06241 0.06508 0.06558 0.06751 0.06973 Eigenvalues --- 0.07288 0.07523 0.07807 0.08156 0.08666 Eigenvalues --- 0.08893 0.09356 0.09635 0.09795 0.10258 Eigenvalues --- 0.10299 0.10514 0.10601 0.10713 0.11134 Eigenvalues --- 0.11472 0.11811 0.11974 0.12360 0.12660 Eigenvalues --- 0.13094 0.13275 0.13751 0.14717 0.14957 Eigenvalues --- 0.15662 0.16395 0.17800 0.18428 0.18470 Eigenvalues --- 0.19418 0.19740 0.20734 0.20760 0.21148 Eigenvalues --- 0.21963 0.22382 0.23089 0.23521 0.24404 Eigenvalues --- 0.24812 0.26223 0.26872 0.30787 0.32568 Eigenvalues --- 0.33178 0.36521 0.37683 0.37963 0.42003 Eigenvalues --- 0.43992 0.45690 0.45933 0.49140 0.49678 Eigenvalues --- 0.50202 0.53131 0.55251 0.56896 0.58007 Eigenvalues --- 0.59938 0.61438 0.62898 0.63376 0.66656 Eigenvalues --- 0.68513 0.69088 0.72260 0.74558 0.75783 Eigenvalues --- 0.76205 0.78580 0.78828 0.79210 0.80693 Eigenvalues --- 0.80962 0.83278 0.83837 0.84703 0.85131 Eigenvalues --- 0.85414 0.85802 0.86854 0.87620 0.88607 Eigenvalues --- 0.89595 0.90121 0.91457 0.93388 0.94028 Eigenvalues --- 1.00720 1.02751 1.04025 1.10794 1.14086 Eigenvalues --- 1.28751 1.30655 1.33261 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71857 0.40944 -0.23373 -0.23264 -0.22224 Z38 Y39 Z35 Y35 Y40 1 -0.21035 -0.14578 -0.13277 0.12854 0.12512 RFO step: Lambda0=2.213200151D-09 Lambda=-4.45908810D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 TrRot= -0.000642 -0.000381 -0.000944 -1.052372 -0.000250 1.052461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46931 -0.00004 0.00000 -0.01538 -0.01592 1.45339 Y1 2.75034 0.00003 0.00000 -0.00880 -0.00966 2.74068 Z1 -2.79895 0.00002 0.00000 -0.02179 -0.02315 -2.82210 X2 2.94941 -0.00008 0.00000 -0.00597 -0.00684 2.94256 Y2 4.39707 0.00004 0.00000 -0.00764 -0.00804 4.38902 Z2 -1.27802 0.00004 0.00000 -0.03205 -0.03358 -1.31160 X3 -0.91909 -0.00003 0.00000 -0.00564 -0.00632 -0.92541 Y3 2.26098 0.00004 0.00000 -0.00857 -0.00930 2.25168 Z3 -1.22641 0.00001 0.00000 -0.00670 -0.00824 -1.23465 X4 -0.48892 0.00003 0.00000 0.01267 0.01158 -0.47734 Y4 3.58211 -0.00005 0.00000 -0.01542 -0.01562 3.56650 Z4 1.03367 -0.00016 0.00000 -0.00628 -0.00806 1.02561 X5 -3.75834 -0.00003 0.00000 -0.00353 -0.00425 -3.76259 Y5 -0.72089 0.00003 0.00000 -0.00988 -0.01035 -0.73124 Z5 1.15042 0.00002 0.00000 -0.00300 -0.00425 1.14617 X6 -4.78752 -0.00014 0.00000 -0.01171 -0.01222 -4.79974 Y6 -3.17024 0.00006 0.00000 -0.00660 -0.00714 -3.17738 Z6 1.20135 -0.00012 0.00000 -0.01181 -0.01266 1.18869 X7 -5.96991 -0.00002 0.00000 -0.00283 -0.00359 -5.97350 Y7 0.91367 -0.00007 0.00000 0.00303 0.00217 0.91584 Z7 0.23647 0.00001 0.00000 0.01835 0.01647 0.25294 X8 -7.20051 0.00011 0.00000 -0.01958 -0.01998 -7.22049 Y8 -0.77544 0.00000 0.00000 0.01670 0.01537 -0.76007 Z8 -1.43902 0.00016 0.00000 0.01716 0.01548 -1.42354 X9 -5.25046 0.00002 0.00000 -0.00070 -0.00151 -5.25197 Y9 3.36555 0.00006 0.00000 0.00589 0.00482 3.37037 Z9 -1.06540 -0.00002 0.00000 0.02592 0.02359 -1.04181 X10 -3.02951 0.00002 0.00000 -0.01212 -0.01273 -3.04224 Y10 3.19691 0.00000 0.00000 0.00095 -0.00026 3.19665 Z10 -2.56802 0.00014 0.00000 0.00987 0.00786 -2.56016 X11 -0.01084 -0.00002 0.00000 -0.00194 -0.00319 -0.01403 Y11 7.85238 -0.00002 0.00000 -0.00987 -0.01040 7.84198 Z11 -0.65162 0.00004 0.00000 0.00239 -0.00026 -0.65188 X12 2.72297 -0.00004 0.00000 0.02796 0.02641 2.74939 Y12 6.20270 -0.00001 0.00000 -0.01891 -0.01843 6.18427 Z12 2.87292 -0.00001 0.00000 -0.02560 -0.02754 2.84537 X13 1.29468 0.00002 0.00000 0.00798 0.00679 1.30146 Y13 5.54780 -0.00001 0.00000 -0.01304 -0.01320 5.53460 Z13 0.48656 0.00000 0.00000 -0.01547 -0.01746 0.46911 X14 -7.02970 0.00004 0.00000 -0.02213 -0.02245 -7.05215 Y14 -3.21498 -0.00001 0.00000 0.01037 0.00929 -3.20568 Z14 -0.33875 -0.00003 0.00000 0.00298 0.00186 -0.33689 X15 -9.28603 -0.00005 0.00000 -0.01252 -0.01300 -9.29903 Y15 -3.73318 0.00001 0.00000 0.01003 0.00913 -3.72405 Z15 1.37053 0.00001 0.00000 0.01547 0.01419 1.38472 X16 -6.75057 -0.00008 0.00000 -0.04387 -0.04376 -6.79433 Y16 -5.14587 0.00005 0.00000 0.02091 0.01940 -5.12647 Z16 -2.43183 0.00004 0.00000 -0.00957 -0.01024 -2.44207 X17 2.53896 -0.00004 0.00000 -0.01683 -0.01717 2.52179 Y17 1.02461 0.00003 0.00000 -0.00852 -0.00936 1.01525 Z17 -3.13314 -0.00001 0.00000 -0.02770 -0.02856 -3.16170 X18 0.94990 0.00001 0.00000 -0.02693 -0.02733 0.92257 Y18 3.62779 0.00000 0.00000 -0.00963 -0.01092 3.61687 Z18 -4.59379 0.00004 0.00000 -0.01877 -0.02039 -4.61417 X19 -3.15201 -0.00003 0.00000 0.00675 0.00575 -3.14626 Y19 -0.18046 -0.00004 0.00000 -0.02223 -0.02223 -0.20269 Z19 3.04511 -0.00012 0.00000 -0.00285 -0.00414 3.04097 X20 -7.21282 0.00006 0.00000 0.00885 0.00785 -7.20497 Y20 1.37377 -0.00005 0.00000 -0.00016 -0.00078 1.37299 Z20 1.83166 -0.00007 0.00000 0.02831 0.02617 1.85784 X21 -6.76364 0.00011 0.00000 -0.00676 -0.00747 -6.77110 Y21 3.93609 -0.00004 0.00000 0.01941 0.01793 3.95402 Z21 -2.33957 0.00010 0.00000 0.03925 0.03661 -2.30296 X22 -5.00429 0.00001 0.00000 0.01671 0.01559 -4.98870 Y22 4.82955 -0.00009 0.00000 -0.00220 -0.00294 4.82662 Z22 0.37276 -0.00009 0.00000 0.03117 0.02856 0.40132 X23 -1.39478 0.00007 0.00000 0.00882 0.00733 -1.38745 Y23 8.60155 -0.00004 0.00000 -0.01444 -0.01480 8.58675 Z23 0.68315 -0.00005 0.00000 0.01619 0.01321 0.69636 X24 -0.98249 0.00003 0.00000 -0.01583 -0.01683 -0.99932 Y24 7.36672 0.00000 0.00000 -0.00442 -0.00541 7.36132 Z24 -2.40121 0.00007 0.00000 0.00864 0.00598 -2.39523 X25 1.39456 -0.00001 0.00000 -0.00532 -0.00665 1.38790 Y25 9.31136 0.00000 0.00000 -0.00835 -0.00884 9.30252 Z25 -1.04051 0.00001 0.00000 -0.00412 -0.00690 -1.04741 X26 1.43491 0.00007 0.00000 0.03747 0.03568 1.47060 Y26 7.04157 -0.00004 0.00000 -0.03087 -0.03020 7.01137 Z26 4.24731 -0.00007 0.00000 -0.00928 -0.01156 4.23575 X27 4.19977 -0.00003 0.00000 0.01794 0.01634 4.21611 Y27 7.57331 -0.00001 0.00000 -0.01059 -0.01007 7.56324 Z27 2.43496 0.00001 0.00000 -0.03346 -0.03553 2.39943 X28 3.59044 -0.00004 0.00000 0.04409 0.04260 3.63304 Y28 4.53259 0.00004 0.00000 -0.01881 -0.01808 4.51451 Z28 3.70912 -0.00004 0.00000 -0.04182 -0.04329 3.66582 X29 -9.03812 -0.00003 0.00000 -0.01416 -0.01460 -9.05272 Y29 -5.54493 0.00005 0.00000 0.00275 0.00207 -5.54285 Z29 2.32648 -0.00004 0.00000 0.00207 0.00121 2.32769 X30 -11.01904 0.00011 0.00000 -0.02085 -0.02119 -11.04023 Y30 -3.80299 0.00000 0.00000 0.02527 0.02397 -3.77902 Z30 0.25193 0.00009 0.00000 0.02743 0.02594 0.27788 X31 -9.47012 0.00004 0.00000 0.00472 0.00393 -9.46619 Y31 -2.26039 -0.00011 0.00000 0.00169 0.00109 -2.25930 Z31 2.80424 -0.00011 0.00000 0.02629 0.02466 2.82890 X32 -6.56873 -0.00003 0.00000 -0.04599 -0.04581 -6.61453 Y32 -7.03433 0.00006 0.00000 0.01554 0.01422 -7.02011 Z32 -1.62012 -0.00003 0.00000 -0.02173 -0.02197 -1.64208 X33 -5.06554 -0.00005 0.00000 -0.04953 -0.04932 -5.11485 Y33 -4.70266 0.00002 0.00000 0.02037 0.01876 -4.68389 Z33 -3.52677 0.00003 0.00000 -0.01846 -0.01903 -3.54579 X34 -8.41623 0.00010 0.00000 -0.05197 -0.05172 -8.46795 Y34 -5.11025 0.00000 0.00000 0.03463 0.03271 -5.07753 Z34 -3.65058 0.00010 0.00000 0.00192 0.00103 -3.64954 X35 -1.56451 -0.00006 0.00000 -0.02259 -0.02272 -1.58723 Y35 -1.94264 0.00013 0.00000 -0.00290 -0.00403 -1.94666 Z35 -2.76967 0.00009 0.00000 -0.01531 -0.01603 -2.78570 X36 3.86743 -0.00039 0.00000 -0.01858 -0.01941 3.84802 Y36 -0.94737 -0.00054 0.00000 -0.01446 -0.01403 -0.96139 Z36 2.20963 0.00014 0.00000 -0.02640 -0.02666 2.18297 X37 3.70014 -0.00007 0.00000 -0.04270 -0.04370 3.65644 Y37 1.09039 0.00006 0.00000 -0.01639 -0.01599 1.07440 Z37 2.15853 0.00002 0.00000 -0.03820 -0.03893 2.11960 X38 2.04201 0.00110 0.00000 0.00040 -0.00046 2.04154 Y38 -2.25737 0.00009 0.00000 -0.02376 -0.02321 -2.28058 Z38 3.46809 -0.00082 0.00000 -0.01959 -0.01979 3.44830 X39 -1.51868 0.00000 0.00000 -0.01031 -0.01082 -1.52949 Y39 -0.52455 -0.00009 0.00000 -0.00911 -0.00978 -0.53433 Z39 -0.68472 -0.00011 0.00000 -0.01169 -0.01271 -0.69743 X40 0.56674 -0.00003 0.00000 -0.01247 -0.01291 0.55383 Y40 -2.10290 0.00007 0.00000 -0.01807 -0.01843 -2.12133 Z40 -0.12524 0.00011 0.00000 -0.02482 -0.02524 -0.15048 X41 2.08270 0.00014 0.00000 0.02570 0.02499 2.10768 Y41 -4.29009 -0.00039 0.00000 -0.02338 -0.02278 -4.31287 Z41 3.67526 0.00001 0.00000 -0.00732 -0.00707 3.66819 X42 5.99796 0.00009 0.00000 0.00205 0.00149 5.99945 Y42 -1.97875 -0.00052 0.00000 -0.00005 0.00028 -1.97847 Z42 0.80724 0.00003 0.00000 -0.00747 -0.00725 0.80000 X43 7.42452 0.00020 0.00000 0.00872 0.00819 7.43271 Y43 -0.31366 0.00002 0.00000 0.00908 0.00921 -0.30445 Z43 -0.67581 -0.00018 0.00000 0.00961 0.00965 -0.66616 X44 6.64590 0.00005 0.00000 0.01913 0.01878 6.66468 Y44 -4.54669 0.00032 0.00000 0.00642 0.00681 -4.53988 Z44 0.84363 -0.00010 0.00000 0.00068 0.00154 0.84517 X45 9.44225 -0.00004 0.00000 0.03610 0.03582 9.47807 Y45 -1.19403 -0.00038 0.00000 0.02449 0.02450 -1.16953 Z45 -2.10203 0.00010 0.00000 0.03798 0.03846 -2.06357 X46 6.90613 0.00012 0.00000 -0.00600 -0.00671 6.89942 Y46 1.67158 -0.00035 0.00000 0.00388 0.00396 1.67553 Z46 -0.71998 -0.00004 0.00000 0.00178 0.00132 -0.71866 X47 8.66366 -0.00016 0.00000 0.04625 0.04616 8.70981 Y47 -5.41978 -0.00005 0.00000 0.02199 0.02226 -5.39751 Z47 -0.58034 0.00017 0.00000 0.02897 0.03027 -0.55007 X48 5.58113 -0.00008 0.00000 0.01074 0.01037 5.59150 Y48 -5.86608 0.00005 0.00000 -0.00019 0.00035 -5.86573 Z48 1.99221 0.00003 0.00000 -0.01498 -0.01396 1.97825 X49 10.06340 -0.00001 0.00000 0.05563 0.05556 10.11896 Y49 -3.74854 0.00048 0.00000 0.03121 0.03129 -3.71725 Z49 -2.05730 -0.00006 0.00000 0.04857 0.04968 -2.00762 X50 10.52735 0.00003 0.00000 0.04254 0.04228 10.56963 Y50 0.10894 -0.00002 0.00000 0.03156 0.03142 0.14036 Z50 -3.25004 -0.00002 0.00000 0.05238 0.05271 -3.19733 X51 9.15346 -0.00013 0.00000 0.06027 0.06034 9.21380 Y51 -7.40900 0.00044 0.00000 0.02718 0.02750 -7.38150 Z51 -0.54154 0.00005 0.00000 0.03601 0.03780 -0.50374 X52 11.63857 -0.00015 0.00000 0.07788 0.07801 11.71657 Y52 -4.44165 0.00017 0.00000 0.04359 0.04358 -4.39807 Z52 -3.16927 0.00013 0.00000 0.07197 0.07342 -3.09585 X53 0.65186 -0.00068 0.00000 -0.02017 -0.02126 0.63060 Y53 -1.24413 0.00058 0.00000 -0.02848 -0.02782 -1.27195 Z53 4.56754 0.00047 0.00000 -0.03266 -0.03325 4.53429 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.078007 0.001800 NO RMS Displacement 0.023766 0.001200 NO Predicted change in Energy=-2.406290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767100 1.431272 -1.369094 2 8 0 1.546899 2.315586 -0.574946 3 6 0 -0.490076 1.167096 -0.528288 4 8 0 -0.259958 1.872741 0.663364 5 6 0 -1.978667 -0.416077 0.740840 6 8 0 -2.516254 -1.715069 0.771449 7 6 0 -3.155786 0.442192 0.261591 8 8 0 -3.807238 -0.456167 -0.620196 9 6 0 -2.784727 1.739817 -0.431803 10 8 0 -1.614001 1.652781 -1.233805 11 6 0 -0.033752 4.131397 -0.238999 12 6 0 1.434694 3.279091 1.618463 13 6 0 0.672491 2.920403 0.362725 14 6 0 -3.707368 -1.745704 -0.036608 15 6 0 -4.894657 -2.024351 0.875345 16 6 0 -3.561232 -2.768211 -1.143813 17 1 0 1.340523 0.522006 -1.542381 18 1 0 0.482930 1.886237 -2.320648 19 1 0 -1.655749 -0.126980 1.741906 20 1 0 -3.810195 0.684003 1.108782 21 1 0 -3.590744 2.037281 -1.101780 22 1 0 -2.652709 2.516609 0.326885 23 1 0 -0.764493 4.523860 0.471323 24 1 0 -0.552188 3.866467 -1.160227 25 1 0 0.701542 4.909310 -0.452837 26 1 0 0.753631 3.715697 2.350833 27 1 0 2.204665 4.013962 1.378258 28 1 0 1.909617 2.402461 2.058767 29 1 0 -4.756350 -2.982352 1.380754 30 1 0 -5.815310 -2.065289 0.289161 31 1 0 -4.990446 -1.245035 1.634399 32 1 0 -3.457722 -3.766615 -0.713833 33 1 0 -2.674102 -2.530133 -1.728757 34 1 0 -4.446562 -2.754210 -1.783584 35 8 0 -0.820336 -1.062873 -1.334702 36 6 0 2.049170 -0.499256 1.293223 37 1 0 1.938461 0.576874 1.252534 38 6 0 1.098795 -1.201210 1.966683 39 6 0 -0.797145 -0.308020 -0.234548 40 8 0 0.312329 -1.136292 0.061203 41 1 0 1.143044 -2.275521 2.090135 42 6 0 3.192861 -1.032349 0.565768 43 6 0 3.944199 -0.145047 -0.215340 44 6 0 3.556629 -2.384488 0.598841 45 6 0 5.031074 -0.598249 -0.951002 46 1 0 3.652927 0.900015 -0.250214 47 6 0 4.643351 -2.833746 -0.135699 48 1 0 2.994373 -3.087056 1.202624 49 6 0 5.381895 -1.943225 -0.912287 50 1 0 5.603131 0.095954 -1.555086 51 1 0 4.919142 -3.881082 -0.104089 52 1 0 6.230865 -2.299911 -1.485153 53 1 0 0.347095 -0.670212 2.537296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2907100 0.1487603 0.1128565 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 2826.8093999577 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 = 2826.7593647141 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= 1.70D-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 -0.001466 -0.000312 0.000368 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32729427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3261 348. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3296 1905. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12284843 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000045532 0.000052626 0.000032576 2 8 -0.000152884 0.000044623 0.000090625 3 6 -0.000025697 0.000066495 -0.000025045 4 8 0.000082694 -0.000092147 -0.000159413 5 6 -0.000087171 0.000017648 0.000028477 6 8 -0.000127553 0.000049869 -0.000100308 7 6 -0.000028421 -0.000097471 0.000005963 8 8 0.000154621 0.000011139 0.000168652 9 6 0.000017412 0.000090014 -0.000018244 10 8 0.000031393 -0.000019087 0.000121368 11 6 -0.000028482 -0.000029061 0.000045477 12 6 -0.000048334 -0.000026970 0.000029401 13 6 0.000052571 0.000003818 0.000013642 14 6 0.000044549 -0.000014979 -0.000039119 15 6 -0.000072419 0.000021205 0.000030600 16 6 -0.000078178 0.000048495 0.000058634 17 1 -0.000042864 -0.000012785 -0.000010566 18 1 0.000014635 -0.000012922 0.000043686 19 1 -0.000052138 -0.000039983 -0.000132525 20 1 0.000057579 -0.000059691 -0.000076820 21 1 0.000138323 -0.000040991 0.000097886 22 1 0.000001228 -0.000116170 -0.000124655 23 1 0.000093693 -0.000048207 -0.000079773 24 1 0.000052948 0.000004009 0.000094002 25 1 -0.000015182 -0.000003408 0.000008838 26 1 0.000110881 -0.000054724 -0.000117580 27 1 -0.000053939 -0.000023567 0.000036690 28 1 -0.000086333 0.000106525 -0.000088428 29 1 -0.000040261 0.000072494 -0.000039289 30 1 0.000148986 -0.000001614 0.000105335 31 1 0.000030515 -0.000143395 -0.000149413 32 1 -0.000020059 0.000062898 -0.000019215 33 1 -0.000040236 0.000010168 0.000029156 34 1 0.000132298 -0.000004179 0.000112291 35 8 0.000299918 -0.000024181 0.000293143 36 6 0.001392056 0.001046353 -0.000815992 37 1 0.000101248 -0.000207645 -0.000071447 38 6 -0.001782585 -0.000470713 0.001102535 39 6 -0.000010421 0.000060330 0.000117152 40 8 -0.000402613 0.000043663 -0.000508656 41 1 -0.000272956 0.000145480 -0.000010622 42 6 -0.000022731 0.000195646 -0.000129207 43 6 0.000384015 -0.000140591 -0.000294656 44 6 0.000467853 -0.000243858 -0.000261000 45 6 -0.000407906 0.000265610 0.000244330 46 1 0.000054725 0.000054859 -0.000073703 47 6 -0.000423253 0.000117380 0.000294903 48 1 0.000095182 -0.000144848 -0.000007771 49 6 0.000096823 -0.000060734 -0.000033129 50 1 -0.000032300 0.000106352 -0.000000524 51 1 -0.000037142 -0.000112168 0.000084004 52 1 -0.000334694 0.000137292 0.000239276 53 1 0.000716136 -0.000588898 -0.000141540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782585 RMS 0.000275054 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12331 0.00004 0.00018 0.00045 0.00056 Eigenvalues --- 0.00085 0.00098 0.00127 0.00157 0.00179 Eigenvalues --- 0.00179 0.00243 0.00271 0.00300 0.00372 Eigenvalues --- 0.00402 0.00481 0.00587 0.00659 0.00750 Eigenvalues --- 0.00842 0.00868 0.01201 0.01464 0.01467 Eigenvalues --- 0.01519 0.01843 0.01896 0.01935 0.02581 Eigenvalues --- 0.02644 0.02876 0.03046 0.03252 0.03378 Eigenvalues --- 0.03494 0.03765 0.03959 0.04348 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05296 0.05459 Eigenvalues --- 0.05495 0.05622 0.05805 0.05904 0.05956 Eigenvalues --- 0.06241 0.06508 0.06559 0.06751 0.06972 Eigenvalues --- 0.07288 0.07521 0.07807 0.08157 0.08666 Eigenvalues --- 0.08892 0.09356 0.09635 0.09795 0.10257 Eigenvalues --- 0.10300 0.10515 0.10601 0.10712 0.11134 Eigenvalues --- 0.11471 0.11811 0.11975 0.12360 0.12663 Eigenvalues --- 0.13094 0.13276 0.13751 0.14717 0.14957 Eigenvalues --- 0.15662 0.16396 0.17801 0.18427 0.18471 Eigenvalues --- 0.19419 0.19739 0.20734 0.20760 0.21148 Eigenvalues --- 0.21963 0.22382 0.23089 0.23520 0.24404 Eigenvalues --- 0.24813 0.26222 0.26869 0.30787 0.32568 Eigenvalues --- 0.33176 0.36521 0.37683 0.37961 0.41999 Eigenvalues --- 0.43991 0.45690 0.45933 0.49140 0.49677 Eigenvalues --- 0.50200 0.53130 0.55251 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63376 0.66656 Eigenvalues --- 0.68512 0.69089 0.72260 0.74558 0.75783 Eigenvalues --- 0.76205 0.78577 0.78831 0.79210 0.80693 Eigenvalues --- 0.80965 0.83276 0.83837 0.84702 0.85133 Eigenvalues --- 0.85415 0.85804 0.86854 0.87622 0.88606 Eigenvalues --- 0.89595 0.90119 0.91456 0.93388 0.94029 Eigenvalues --- 1.00719 1.02751 1.04024 1.10790 1.14085 Eigenvalues --- 1.28755 1.30656 1.33262 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71906 0.40968 -0.23364 -0.23217 -0.22181 Z38 Y39 Z35 Y35 Y40 1 -0.20990 -0.14562 -0.13247 0.12858 0.12544 RFO step: Lambda0=9.569183915D-07 Lambda=-9.04901041D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 TrRot= -0.000643 0.000075 -0.000477 -0.931308 -0.000230 0.931344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45339 -0.00005 0.00000 -0.00956 -0.00991 1.44348 Y1 2.74068 0.00005 0.00000 -0.01315 -0.01354 2.72714 Z1 -2.82210 0.00003 0.00000 -0.01560 -0.01638 -2.83849 X2 2.94256 -0.00015 0.00000 0.00065 0.00004 2.94260 Y2 4.38902 0.00004 0.00000 -0.01397 -0.01403 4.37499 Z2 -1.31160 0.00009 0.00000 -0.02455 -0.02543 -1.33704 X3 -0.92541 -0.00003 0.00000 -0.00286 -0.00341 -0.92883 Y3 2.25168 0.00007 0.00000 -0.00680 -0.00699 2.24469 Z3 -1.23465 -0.00003 0.00000 -0.00418 -0.00519 -1.23985 X4 -0.47734 0.00008 0.00000 0.01402 0.01311 -0.46423 Y4 3.56650 -0.00009 0.00000 -0.01157 -0.01133 3.55517 Z4 1.02561 -0.00016 0.00000 -0.00467 -0.00586 1.01975 X5 -3.76259 -0.00009 0.00000 -0.00546 -0.00623 -3.76883 Y5 -0.73124 0.00002 0.00000 -0.00386 -0.00371 -0.73495 Z5 1.14617 0.00003 0.00000 -0.00174 -0.00260 1.14356 X6 -4.79974 -0.00013 0.00000 -0.01355 -0.01424 -4.81397 Y6 -3.17738 0.00005 0.00000 -0.00049 -0.00037 -3.17776 Z6 1.18869 -0.00010 0.00000 -0.00524 -0.00579 1.18290 X7 -5.97350 -0.00003 0.00000 -0.00278 -0.00349 -5.97699 Y7 0.91584 -0.00010 0.00000 0.00546 0.00537 0.92121 Z7 0.25294 0.00001 0.00000 0.01072 0.00925 0.26219 X8 -7.22049 0.00015 0.00000 -0.01296 -0.01338 -7.23388 Y8 -0.76007 0.00001 0.00000 0.01464 0.01419 -0.74587 Z8 -1.42354 0.00017 0.00000 0.00948 0.00815 -1.41539 X9 -5.25197 0.00002 0.00000 0.00169 0.00106 -5.25091 Y9 3.37037 0.00009 0.00000 0.00722 0.00692 3.37729 Z9 -1.04181 -0.00002 0.00000 0.01713 0.01531 -1.02649 X10 -3.04224 0.00003 0.00000 -0.00577 -0.00618 -3.04842 Y10 3.19665 -0.00002 0.00000 0.00316 0.00265 3.19930 Z10 -2.56016 0.00012 0.00000 0.00742 0.00593 -2.55423 X11 -0.01403 -0.00003 0.00000 0.01001 0.00917 -0.00486 Y11 7.84198 -0.00003 0.00000 -0.01065 -0.01070 7.83128 Z11 -0.65188 0.00005 0.00000 -0.00379 -0.00571 -0.65759 X12 2.74939 -0.00005 0.00000 0.02890 0.02764 2.77703 Y12 6.18427 -0.00003 0.00000 -0.01568 -0.01499 6.16928 Z12 2.84537 0.00003 0.00000 -0.02264 -0.02387 2.82150 X13 1.30146 0.00005 0.00000 0.01337 0.01246 1.31392 Y13 5.53460 0.00000 0.00000 -0.01338 -0.01317 5.52143 Z13 0.46911 0.00001 0.00000 -0.01377 -0.01508 0.45402 X14 -7.05215 0.00004 0.00000 -0.01840 -0.01888 -7.07103 Y14 -3.20568 -0.00001 0.00000 0.01127 0.01102 -3.19466 Z14 -0.33689 -0.00004 0.00000 0.00223 0.00137 -0.33552 X15 -9.29903 -0.00007 0.00000 -0.01477 -0.01547 -9.31451 Y15 -3.72405 0.00002 0.00000 0.01458 0.01458 -3.70948 Z15 1.38472 0.00003 0.00000 0.00753 0.00646 1.39118 X16 -6.79433 -0.00008 0.00000 -0.03184 -0.03197 -6.82629 Y16 -5.12647 0.00005 0.00000 0.01586 0.01524 -5.11123 Z16 -2.44207 0.00006 0.00000 -0.00296 -0.00343 -2.44550 X17 2.52179 -0.00004 0.00000 -0.01502 -0.01527 2.50652 Y17 1.01525 -0.00001 0.00000 -0.01601 -0.01643 0.99882 Z17 -3.16170 -0.00001 0.00000 -0.01815 -0.01846 -3.18016 X18 0.92257 0.00001 0.00000 -0.01591 -0.01605 0.90652 Y18 3.61687 -0.00001 0.00000 -0.01459 -0.01533 3.60154 Z18 -4.61417 0.00004 0.00000 -0.01426 -0.01528 -4.62945 X19 -3.14626 -0.00005 0.00000 0.00196 0.00091 -3.14535 Y19 -0.20269 -0.00004 0.00000 -0.01114 -0.01061 -0.21330 Z19 3.04097 -0.00013 0.00000 -0.00235 -0.00322 3.03776 X20 -7.20497 0.00006 0.00000 0.00380 0.00285 -7.20212 Y20 1.37299 -0.00006 0.00000 0.00397 0.00413 1.37711 Z20 1.85784 -0.00008 0.00000 0.01592 0.01420 1.87204 X21 -6.77110 0.00014 0.00000 -0.00099 -0.00146 -6.77256 Y21 3.95402 -0.00004 0.00000 0.01855 0.01796 3.97197 Z21 -2.30296 0.00010 0.00000 0.02586 0.02373 -2.27924 X22 -4.98870 0.00000 0.00000 0.01403 0.01316 -4.97554 Y22 4.82662 -0.00012 0.00000 0.00055 0.00052 4.82714 Z22 0.40132 -0.00012 0.00000 0.02157 0.01952 0.42084 X23 -1.38745 0.00009 0.00000 0.01912 0.01807 -1.36938 Y23 8.58675 -0.00005 0.00000 -0.00989 -0.00974 8.57702 Z23 0.69636 -0.00008 0.00000 0.00482 0.00258 0.69893 X24 -0.99932 0.00005 0.00000 -0.00072 -0.00130 -1.00062 Y24 7.36132 0.00000 0.00000 -0.00766 -0.00806 7.35326 Z24 -2.39523 0.00009 0.00000 0.00159 -0.00038 -2.39561 X25 1.38790 -0.00002 0.00000 0.00989 0.00905 1.39696 Y25 9.30252 0.00000 0.00000 -0.01242 -0.01249 9.29003 Z25 -1.04741 0.00001 0.00000 -0.01044 -0.01244 -1.05985 X26 1.47060 0.00011 0.00000 0.03714 0.03566 1.50626 Y26 7.01137 -0.00005 0.00000 -0.02087 -0.01996 6.99141 Z26 4.23575 -0.00012 0.00000 -0.01218 -0.01374 4.22201 X27 4.21611 -0.00005 0.00000 0.02302 0.02179 4.23789 Y27 7.56324 -0.00002 0.00000 -0.01190 -0.01123 7.55201 Z27 2.39943 0.00004 0.00000 -0.03019 -0.03147 2.36796 X28 3.63304 -0.00009 0.00000 0.03862 0.03732 3.67035 Y28 4.51451 0.00011 0.00000 -0.01484 -0.01397 4.50055 Z28 3.66582 -0.00009 0.00000 -0.03203 -0.03283 3.63299 X29 -9.05272 -0.00004 0.00000 -0.01892 -0.01968 -9.07241 Y29 -5.54285 0.00007 0.00000 0.01135 0.01153 -5.53132 Z29 2.32769 -0.00004 0.00000 0.00175 0.00105 2.32874 X30 -11.04023 0.00015 0.00000 -0.01804 -0.01859 -11.05882 Y30 -3.77902 0.00000 0.00000 0.02372 0.02345 -3.75556 Z30 0.27788 0.00011 0.00000 0.01292 0.01162 0.28949 X31 -9.46619 0.00003 0.00000 -0.00500 -0.00595 -9.47214 Y31 -2.25930 -0.00014 0.00000 0.01111 0.01137 -2.24793 Z31 2.82890 -0.00015 0.00000 0.01153 0.01017 2.83907 X32 -6.61453 -0.00002 0.00000 -0.03651 -0.03667 -6.65121 Y32 -7.02011 0.00006 0.00000 0.01341 0.01294 -7.00716 Z32 -1.64208 -0.00002 0.00000 -0.00831 -0.00841 -1.65050 X33 -5.11485 -0.00004 0.00000 -0.03365 -0.03364 -5.14849 Y33 -4.68389 0.00001 0.00000 0.01274 0.01198 -4.67191 Z33 -3.54579 0.00003 0.00000 -0.00658 -0.00690 -3.55269 X34 -8.46795 0.00013 0.00000 -0.03504 -0.03500 -8.50294 Y34 -5.07753 0.00000 0.00000 0.02471 0.02381 -5.05373 Z34 -3.64954 0.00011 0.00000 0.00241 0.00170 -3.64784 X35 -1.58723 0.00030 0.00000 -0.01951 -0.01970 -1.60694 Y35 -1.94666 -0.00002 0.00000 0.00026 -0.00024 -1.94690 Z35 -2.78570 0.00029 0.00000 -0.01197 -0.01231 -2.79802 X36 3.84802 0.00139 0.00000 -0.00859 -0.00950 3.83852 Y36 -0.96139 0.00105 0.00000 -0.02721 -0.02659 -0.98799 Z36 2.18297 -0.00082 0.00000 0.00343 0.00366 2.18664 X37 3.65644 0.00010 0.00000 -0.01280 -0.01377 3.64267 Y37 1.07440 -0.00021 0.00000 -0.02816 -0.02756 1.04684 Z37 2.11960 -0.00007 0.00000 0.02943 0.02926 2.14886 X38 2.04154 -0.00178 0.00000 -0.02289 -0.02391 2.01763 Y38 -2.28058 -0.00047 0.00000 -0.05112 -0.05034 -2.33092 Z38 3.44830 0.00110 0.00000 -0.02846 -0.02823 3.42008 X39 -1.52949 -0.00001 0.00000 -0.01012 -0.01065 -1.54014 Y39 -0.53433 0.00006 0.00000 -0.00597 -0.00608 -0.54041 Z39 -0.69743 0.00012 0.00000 -0.00777 -0.00835 -0.70578 X40 0.55383 -0.00040 0.00000 -0.01367 -0.01421 0.53962 Y40 -2.12133 0.00004 0.00000 -0.01317 -0.01311 -2.13444 Z40 -0.15048 -0.00051 0.00000 -0.01743 -0.01744 -0.16792 X41 2.10768 -0.00027 0.00000 -0.02951 -0.03049 2.07719 Y41 -4.31287 0.00015 0.00000 -0.05260 -0.05179 -4.36466 Z41 3.66819 -0.00001 0.00000 -0.06339 -0.06278 3.60541 X42 5.99945 -0.00002 0.00000 0.00293 0.00225 6.00169 Y42 -1.97847 0.00020 0.00000 -0.00281 -0.00237 -1.98085 Z42 0.80000 -0.00013 0.00000 0.00626 0.00697 0.80697 X43 7.43271 0.00038 0.00000 -0.01916 -0.01970 7.41301 Y43 -0.30445 -0.00014 0.00000 0.01203 0.01225 -0.29220 Z43 -0.66616 -0.00029 0.00000 0.00124 0.00183 -0.66433 X44 6.66468 0.00047 0.00000 0.04374 0.04314 6.70782 Y44 -4.53988 -0.00024 0.00000 0.00613 0.00661 -4.53327 Z44 0.84517 -0.00026 0.00000 0.02386 0.02514 0.87031 X45 9.47807 -0.00041 0.00000 -0.00549 -0.00581 9.47226 Y45 -1.16953 0.00027 0.00000 0.03470 0.03474 -1.13478 Z45 -2.06357 0.00024 0.00000 0.00966 0.01069 -2.05288 X46 6.89942 0.00005 0.00000 -0.04761 -0.04822 6.85121 Y46 1.67553 0.00005 0.00000 0.00507 0.00526 1.68079 Z46 -0.71866 -0.00007 0.00000 -0.00937 -0.00922 -0.72788 X47 8.70981 -0.00042 0.00000 0.05849 0.05811 8.76792 Y47 -5.39751 0.00012 0.00000 0.02902 0.02932 -5.36820 Z47 -0.55007 0.00029 0.00000 0.03332 0.03503 -0.51503 X48 5.59150 0.00010 0.00000 0.06771 0.06700 5.65850 Y48 -5.86573 -0.00014 0.00000 -0.00442 -0.00377 -5.86950 Z48 1.97825 -0.00001 0.00000 0.03402 0.03540 2.01365 X49 10.11896 0.00010 0.00000 0.03346 0.03322 10.15218 Y49 -3.71725 -0.00006 0.00000 0.04332 0.04339 -3.67386 Z49 -2.00762 -0.00003 0.00000 0.02584 0.02744 -1.98019 X50 10.56963 -0.00003 0.00000 -0.02349 -0.02370 10.54593 Y50 0.14036 0.00011 0.00000 0.04588 0.04574 0.18610 Z50 -3.19733 0.00000 0.00000 0.00526 0.00619 -3.19114 X51 9.21380 -0.00004 0.00000 0.09143 0.09111 9.30491 Y51 -7.38150 -0.00011 0.00000 0.03621 0.03654 -7.34496 Z51 -0.50374 0.00008 0.00000 0.04907 0.05122 -0.45252 X52 11.71657 -0.00033 0.00000 0.04560 0.04553 11.76211 Y52 -4.39807 0.00014 0.00000 0.06146 0.06140 -4.33667 Z52 -3.09585 0.00024 0.00000 0.03392 0.03585 -3.06000 X53 0.63060 0.00072 0.00000 -0.01499 -0.01621 0.61439 Y53 -1.27195 -0.00059 0.00000 -0.07533 -0.07440 -1.34635 Z53 4.53429 -0.00014 0.00000 -0.00875 -0.00890 4.52539 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.091111 0.001800 NO RMS Displacement 0.023776 0.001200 NO Predicted change in Energy=-3.861951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763218 1.428660 -1.372015 2 8 0 1.550056 2.308509 -0.579706 3 6 0 -0.490182 1.166148 -0.525335 4 8 0 -0.249428 1.864404 0.668645 5 6 0 -1.981230 -0.418585 0.739930 6 8 0 -2.524681 -1.715281 0.763999 7 6 0 -3.156243 0.447947 0.271428 8 8 0 -3.814829 -0.441353 -0.614070 9 6 0 -2.781713 1.748769 -0.413771 10 8 0 -1.615579 1.661232 -1.222054 11 6 0 -0.023199 4.126754 -0.224605 12 6 0 1.455497 3.262802 1.618532 13 6 0 0.683762 2.911116 0.366628 14 6 0 -3.719002 -1.735093 -0.039412 15 6 0 -4.904099 -2.014062 0.875075 16 6 0 -3.582019 -2.751085 -1.153445 17 1 0 1.332524 0.517831 -1.550585 18 1 0 0.475592 1.886891 -2.320880 19 1 0 -1.653313 -0.137607 1.741581 20 1 0 -3.806283 0.686500 1.122762 21 1 0 -3.589285 2.055823 -1.077421 22 1 0 -2.641659 2.518959 0.350203 23 1 0 -0.748147 4.517790 0.492302 24 1 0 -0.548282 3.867600 -1.143658 25 1 0 0.712847 4.903648 -0.439441 26 1 0 0.779857 3.694688 2.358612 27 1 0 2.223083 3.999630 1.376660 28 1 0 1.934790 2.384352 2.050121 29 1 0 -4.768803 -2.975925 1.373595 30 1 0 -5.826970 -2.046755 0.292211 31 1 0 -4.993222 -1.239382 1.639344 32 1 0 -3.481896 -3.752605 -0.730261 33 1 0 -2.695943 -2.513478 -1.739985 34 1 0 -4.469496 -2.728830 -1.789713 35 8 0 -0.832576 -1.056594 -1.344340 36 6 0 2.045317 -0.521210 1.291962 37 1 0 1.933677 0.554723 1.269298 38 6 0 1.087078 -1.237372 1.946499 39 6 0 -0.802708 -0.309317 -0.239034 40 8 0 0.304106 -1.143931 0.047614 41 1 0 1.126595 -2.313069 2.047247 42 6 0 3.193851 -1.039905 0.563104 43 6 0 3.933994 -0.142726 -0.217741 44 6 0 3.577542 -2.387688 0.599959 45 6 0 5.026944 -0.582325 -0.951496 46 1 0 3.628950 0.899009 -0.253947 47 6 0 4.670917 -2.823225 -0.132108 48 1 0 3.027565 -3.097389 1.206783 49 6 0 5.396716 -1.923136 -0.909710 50 1 0 5.589872 0.119360 -1.555610 51 1 0 4.962845 -3.867058 -0.096446 52 1 0 6.251207 -2.268963 -1.480303 53 1 0 0.340695 -0.720434 2.530160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918786 0.1482406 0.1126733 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 2826.2990882829 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 = 2826.2490636875 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= 1.70D-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 -0.001868 -0.000303 0.000611 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= 32571075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3273. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2963 798. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 260. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2179 247. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12285533 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000028216 0.000048792 0.000054830 2 8 -0.000062132 -0.000003571 0.000024545 3 6 0.000001307 0.000044820 0.000027328 4 8 0.000008958 -0.000035488 -0.000162701 5 6 -0.000022689 0.000016900 0.000026356 6 8 -0.000053254 -0.000013998 -0.000017853 7 6 -0.000013611 -0.000062297 -0.000018413 8 8 0.000052416 0.000063340 0.000061663 9 6 0.000009302 0.000074525 -0.000012199 10 8 0.000056982 0.000019137 0.000087211 11 6 -0.000026618 0.000001721 0.000002159 12 6 -0.000057871 -0.000013720 0.000000733 13 6 0.000024091 -0.000048419 0.000026347 14 6 0.000065286 0.000007948 -0.000016364 15 6 -0.000043404 0.000019272 0.000021815 16 6 -0.000032148 0.000033116 0.000014281 17 1 -0.000011200 -0.000002355 0.000015225 18 1 0.000012089 0.000020945 0.000018265 19 1 -0.000025260 -0.000015834 -0.000071437 20 1 0.000009436 -0.000034259 -0.000021549 21 1 0.000103222 -0.000025737 0.000072692 22 1 -0.000011423 -0.000111024 -0.000109075 23 1 0.000059429 -0.000027382 -0.000047090 24 1 0.000056280 0.000016444 0.000087969 25 1 -0.000011242 0.000013823 -0.000002893 26 1 0.000092703 -0.000043863 -0.000092155 27 1 -0.000059294 -0.000030196 0.000034634 28 1 -0.000066374 0.000073537 -0.000073501 29 1 -0.000004198 -0.000007139 0.000009581 30 1 0.000048514 0.000008972 0.000032182 31 1 0.000003803 -0.000051427 -0.000034792 32 1 0.000005318 -0.000004037 0.000015481 33 1 0.000023983 0.000008226 -0.000017251 34 1 0.000048346 0.000007252 0.000040533 35 8 -0.000122149 0.000191453 -0.000011377 36 6 -0.000962673 -0.001097466 0.000530838 37 1 -0.000170968 0.000156083 0.000142314 38 6 0.002023698 0.000511489 -0.001563252 39 6 0.000031042 -0.000131006 -0.000153372 40 8 0.000193280 0.000051309 0.000362160 41 1 0.000286281 -0.000644725 -0.000026999 42 6 0.000079012 -0.000671936 0.000079986 43 6 0.000056429 0.000081415 -0.000128422 44 6 -0.000076064 0.000396402 -0.000107310 45 6 0.000086805 -0.000502662 0.000071055 46 1 0.000093683 -0.000352807 -0.000022569 47 6 -0.000057207 -0.000118311 0.000116919 48 1 -0.000141313 0.000084930 0.000049919 49 6 -0.000073085 0.000509050 -0.000087640 50 1 0.000032808 -0.000043571 -0.000034081 51 1 -0.000188837 0.000560443 0.000003036 52 1 -0.000105802 0.000150942 0.000054909 53 1 -0.001137473 0.000920944 0.000747327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023698 RMS 0.000304625 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12332 0.00001 0.00028 0.00046 0.00056 Eigenvalues --- 0.00085 0.00098 0.00128 0.00157 0.00179 Eigenvalues --- 0.00180 0.00244 0.00271 0.00301 0.00376 Eigenvalues --- 0.00404 0.00482 0.00589 0.00659 0.00758 Eigenvalues --- 0.00843 0.00868 0.01201 0.01464 0.01467 Eigenvalues --- 0.01520 0.01846 0.01897 0.01935 0.02582 Eigenvalues --- 0.02644 0.02877 0.03046 0.03253 0.03379 Eigenvalues --- 0.03495 0.03765 0.03959 0.04347 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05296 0.05459 Eigenvalues --- 0.05495 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06560 0.06751 0.06972 Eigenvalues --- 0.07288 0.07520 0.07808 0.08158 0.08666 Eigenvalues --- 0.08892 0.09357 0.09635 0.09795 0.10257 Eigenvalues --- 0.10301 0.10515 0.10601 0.10711 0.11135 Eigenvalues --- 0.11472 0.11811 0.11975 0.12361 0.12667 Eigenvalues --- 0.13095 0.13275 0.13752 0.14717 0.14957 Eigenvalues --- 0.15661 0.16397 0.17801 0.18426 0.18471 Eigenvalues --- 0.19419 0.19738 0.20734 0.20760 0.21148 Eigenvalues --- 0.21962 0.22382 0.23089 0.23520 0.24404 Eigenvalues --- 0.24812 0.26221 0.26868 0.30787 0.32569 Eigenvalues --- 0.33174 0.36521 0.37683 0.37960 0.41998 Eigenvalues --- 0.43990 0.45690 0.45933 0.49141 0.49678 Eigenvalues --- 0.50199 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63375 0.66656 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75783 Eigenvalues --- 0.76204 0.78576 0.78836 0.79209 0.80694 Eigenvalues --- 0.80967 0.83274 0.83838 0.84701 0.85135 Eigenvalues --- 0.85416 0.85806 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90119 0.91455 0.93387 0.94029 Eigenvalues --- 1.00718 1.02751 1.04025 1.10787 1.14086 Eigenvalues --- 1.28762 1.30657 1.33262 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71872 0.40945 -0.23390 -0.23217 -0.22218 Z38 Y39 Z35 Y35 Y40 1 -0.21038 -0.14576 -0.13267 0.12853 0.12518 RFO step: Lambda0=2.855854911D-07 Lambda=-7.23346905D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 TrRot= -0.000235 -0.000426 -0.000037 -1.160274 -0.000296 1.160354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.44348 -0.00003 0.00000 0.00436 0.00424 1.44773 Y1 2.72714 0.00005 0.00000 -0.02394 -0.02503 2.70211 Z1 -2.83849 0.00005 0.00000 -0.01184 -0.01244 -2.85093 X2 2.94260 -0.00006 0.00000 0.00902 0.00860 2.95120 Y2 4.37499 0.00000 0.00000 -0.01813 -0.01869 4.35630 Z2 -1.33704 0.00002 0.00000 -0.02289 -0.02376 -1.36079 X3 -0.92883 0.00000 0.00000 0.00743 0.00716 -0.92166 Y3 2.24469 0.00004 0.00000 -0.01484 -0.01568 2.22901 Z3 -1.23985 0.00003 0.00000 -0.00474 -0.00549 -1.24534 X4 -0.46423 0.00001 0.00000 0.01749 0.01685 -0.44738 Y4 3.55517 -0.00004 0.00000 -0.01293 -0.01312 3.54205 Z4 1.01975 -0.00016 0.00000 -0.00821 -0.00926 1.01048 X5 -3.76883 -0.00002 0.00000 -0.00131 -0.00163 -3.77045 Y5 -0.73495 0.00002 0.00000 -0.00303 -0.00345 -0.73840 Z5 1.14356 0.00003 0.00000 0.00053 0.00025 1.14381 X6 -4.81397 -0.00005 0.00000 -0.01131 -0.01143 -4.82541 Y6 -3.17776 -0.00001 0.00000 0.00131 0.00083 -3.17693 Z6 1.18290 -0.00002 0.00000 0.00242 0.00267 1.18558 X7 -5.97699 -0.00001 0.00000 0.00352 0.00318 -5.97381 Y7 0.92121 -0.00006 0.00000 0.00588 0.00505 0.92626 Z7 0.26219 -0.00002 0.00000 0.00514 0.00415 0.26634 X8 -7.23388 0.00005 0.00000 -0.00713 -0.00714 -7.24102 Y8 -0.74587 0.00006 0.00000 0.01119 0.00981 -0.73606 Z8 -1.41539 0.00006 0.00000 0.00777 0.00708 -1.40831 X9 -5.25091 0.00001 0.00000 0.01182 0.01144 -5.23947 Y9 3.37729 0.00007 0.00000 0.00226 0.00114 3.37843 Z9 -1.02649 -0.00001 0.00000 0.00368 0.00210 -1.02439 X10 -3.04842 0.00006 0.00000 0.00760 0.00741 -3.04101 Y10 3.19930 0.00002 0.00000 -0.00876 -0.01012 3.18918 Z10 -2.55423 0.00009 0.00000 -0.00088 -0.00214 -2.55637 X11 -0.00486 -0.00003 0.00000 0.01569 0.01492 0.01005 Y11 7.83128 0.00000 0.00000 -0.01451 -0.01511 7.81617 Z11 -0.65759 0.00000 0.00000 -0.01411 -0.01626 -0.67385 X12 2.77703 -0.00006 0.00000 0.02851 0.02745 2.80448 Y12 6.16928 -0.00001 0.00000 -0.01388 -0.01332 6.15596 Z12 2.82150 0.00000 0.00000 -0.02464 -0.02602 2.79548 X13 1.31392 0.00002 0.00000 0.01750 0.01677 1.33070 Y13 5.52143 -0.00005 0.00000 -0.01501 -0.01521 5.50622 Z13 0.45402 0.00003 0.00000 -0.01764 -0.01901 0.43501 X14 -7.07103 0.00007 0.00000 -0.01481 -0.01475 -7.08578 Y14 -3.19466 0.00001 0.00000 0.01054 0.00946 -3.18520 Z14 -0.33552 -0.00002 0.00000 0.00712 0.00711 -0.32841 X15 -9.31451 -0.00004 0.00000 -0.01334 -0.01345 -9.32795 Y15 -3.70948 0.00002 0.00000 0.01967 0.01888 -3.69059 Z15 1.39118 0.00002 0.00000 0.01185 0.01171 1.40289 X16 -6.82629 -0.00003 0.00000 -0.02697 -0.02651 -6.85280 Y16 -5.11123 0.00003 0.00000 0.00969 0.00805 -5.10318 Z16 -2.44550 0.00001 0.00000 0.00635 0.00689 -2.43861 X17 2.50652 -0.00001 0.00000 0.00228 0.00234 2.50886 Y17 0.99882 0.00000 0.00000 -0.02622 -0.02731 0.97151 Z17 -3.18016 0.00002 0.00000 -0.00593 -0.00594 -3.18610 X18 0.90652 0.00001 0.00000 0.00137 0.00140 0.90792 Y18 3.60154 0.00002 0.00000 -0.03172 -0.03333 3.56820 Z18 -4.62945 0.00002 0.00000 -0.01453 -0.01543 -4.64488 X19 -3.14535 -0.00003 0.00000 0.00449 0.00391 -3.14144 Y19 -0.21330 -0.00002 0.00000 -0.00494 -0.00479 -0.21810 Z19 3.03776 -0.00007 0.00000 -0.00078 -0.00113 3.03663 X20 -7.20212 0.00001 0.00000 0.00885 0.00828 -7.19384 Y20 1.37711 -0.00003 0.00000 0.01101 0.01052 1.38764 Z20 1.87204 -0.00002 0.00000 0.00774 0.00648 1.87851 X21 -6.77256 0.00010 0.00000 0.01201 0.01173 -6.76083 Y21 3.97197 -0.00003 0.00000 0.00908 0.00750 3.97947 Z21 -2.27924 0.00007 0.00000 0.00694 0.00502 -2.27422 X22 -4.97554 -0.00001 0.00000 0.02175 0.02109 -4.95445 Y22 4.82714 -0.00011 0.00000 0.00120 0.00050 4.82763 Z22 0.42084 -0.00011 0.00000 0.00272 0.00079 0.42163 X23 -1.36938 0.00006 0.00000 0.02273 0.02173 -1.34764 Y23 8.57702 -0.00003 0.00000 -0.01110 -0.01144 8.56557 Z23 0.69893 -0.00005 0.00000 -0.00894 -0.01146 0.68747 X24 -1.00062 0.00006 0.00000 0.00788 0.00734 -0.99328 Y24 7.35326 0.00002 0.00000 -0.01495 -0.01611 7.33715 Z24 -2.39561 0.00009 0.00000 -0.00941 -0.01156 -2.40717 X25 1.39696 -0.00001 0.00000 0.01619 0.01535 1.41231 Y25 9.29003 0.00001 0.00000 -0.01701 -0.01762 9.27242 Z25 -1.05985 0.00000 0.00000 -0.02152 -0.02391 -1.08376 X26 1.50626 0.00009 0.00000 0.03304 0.03175 1.53801 Y26 6.99141 -0.00004 0.00000 -0.02253 -0.02170 6.96971 Z26 4.22201 -0.00009 0.00000 -0.01535 -0.01710 4.20491 X27 4.23789 -0.00006 0.00000 0.01978 0.01867 4.25656 Y27 7.55201 -0.00003 0.00000 -0.00644 -0.00589 7.54612 Z27 2.36796 0.00003 0.00000 -0.03042 -0.03200 2.33596 X28 3.67035 -0.00007 0.00000 0.04197 0.04095 3.71131 Y28 4.50055 0.00007 0.00000 -0.01132 -0.01047 4.49008 Z28 3.63299 -0.00007 0.00000 -0.03373 -0.03455 3.59845 X29 -9.07241 0.00000 0.00000 -0.01961 -0.01969 -9.09209 Y29 -5.53132 -0.00001 0.00000 0.01774 0.01723 -5.51409 Z29 2.32874 0.00001 0.00000 0.00967 0.01006 2.33880 X30 -11.05882 0.00005 0.00000 -0.01635 -0.01633 -11.07514 Y30 -3.75556 0.00001 0.00000 0.02880 0.02758 -3.72798 Z30 0.28949 0.00003 0.00000 0.01580 0.01547 0.30496 X31 -9.47214 0.00000 0.00000 -0.00302 -0.00341 -9.47555 Y31 -2.24793 -0.00005 0.00000 0.01928 0.01887 -2.22906 Z31 2.83907 -0.00003 0.00000 0.01362 0.01307 2.85214 X32 -6.65121 0.00001 0.00000 -0.03304 -0.03253 -6.68373 Y32 -7.00716 0.00000 0.00000 0.00892 0.00751 -6.99965 Z32 -1.65050 0.00002 0.00000 0.00565 0.00673 -1.64377 X33 -5.14849 0.00002 0.00000 -0.02734 -0.02678 -5.17527 Y33 -4.67191 0.00001 0.00000 0.00293 0.00113 -4.67078 Z33 -3.55269 -0.00002 0.00000 0.00296 0.00358 -3.54912 X34 -8.50294 0.00005 0.00000 -0.02938 -0.02878 -8.53173 Y34 -5.05373 0.00001 0.00000 0.01669 0.01460 -5.03913 Z34 -3.64784 0.00004 0.00000 0.00981 0.01013 -3.63771 X35 -1.60694 -0.00012 0.00000 -0.01174 -0.01148 -1.61842 Y35 -1.94690 0.00019 0.00000 -0.01081 -0.01213 -1.95903 Z35 -2.79802 -0.00001 0.00000 -0.00366 -0.00336 -2.80138 X36 3.83852 -0.00096 0.00000 -0.03098 -0.03140 3.80713 Y36 -0.98799 -0.00110 0.00000 -0.02900 -0.02852 -1.01651 Z36 2.18664 0.00053 0.00000 0.00664 0.00733 2.19396 X37 3.64267 -0.00017 0.00000 -0.05754 -0.05811 3.58456 Y37 1.04684 0.00016 0.00000 -0.03076 -0.03031 1.01653 Z37 2.14886 0.00014 0.00000 0.01965 0.01976 2.16862 X38 2.01763 0.00202 0.00000 -0.01001 -0.01046 2.00717 Y38 -2.33092 0.00051 0.00000 -0.05587 -0.05521 -2.38613 Z38 3.42008 -0.00156 0.00000 0.00115 0.00200 3.42207 X39 -1.54014 0.00003 0.00000 -0.00330 -0.00341 -1.54356 Y39 -0.54041 -0.00013 0.00000 -0.01279 -0.01353 -0.55394 Z39 -0.70578 -0.00015 0.00000 -0.00272 -0.00279 -0.70857 X40 0.53962 0.00019 0.00000 -0.01065 -0.01069 0.52893 Y40 -2.13444 0.00005 0.00000 -0.02572 -0.02615 -2.16058 Z40 -0.16792 0.00036 0.00000 -0.00579 -0.00518 -0.17310 X41 2.07719 0.00029 0.00000 0.01890 0.01860 2.09579 Y41 -4.36466 -0.00064 0.00000 -0.05681 -0.05609 -4.42075 Z41 3.60541 -0.00003 0.00000 -0.01051 -0.00910 3.59631 X42 6.00169 0.00008 0.00000 -0.01334 -0.01351 5.98818 Y42 -1.98085 -0.00067 0.00000 0.00242 0.00269 -1.97816 Z42 0.80697 0.00008 0.00000 0.00795 0.00916 0.81612 X43 7.41301 0.00006 0.00000 -0.01493 -0.01507 7.39795 Y43 -0.29220 0.00008 0.00000 0.02704 0.02703 -0.26517 Z43 -0.66433 -0.00013 0.00000 0.03495 0.03585 -0.62847 X44 6.70782 -0.00008 0.00000 0.00226 0.00228 6.71010 Y44 -4.53327 0.00040 0.00000 0.00896 0.00930 -4.52397 Z44 0.87031 -0.00011 0.00000 -0.01665 -0.01466 0.85565 X45 9.47226 0.00009 0.00000 0.00131 0.00140 9.47365 Y45 -1.13478 -0.00050 0.00000 0.05734 0.05712 -1.07766 Z45 -2.05288 0.00007 0.00000 0.03942 0.04080 -2.01209 X46 6.85121 0.00009 0.00000 -0.02986 -0.03015 6.82106 Y46 1.68079 -0.00035 0.00000 0.02179 0.02172 1.70251 Z46 -0.72788 -0.00002 0.00000 0.05064 0.05094 -0.67693 X47 8.76792 -0.00006 0.00000 0.01821 0.01846 8.78638 Y47 -5.36820 -0.00012 0.00000 0.03947 0.03960 -5.32859 Z47 -0.51503 0.00012 0.00000 -0.01220 -0.00975 -0.52478 X48 5.65850 -0.00014 0.00000 0.00098 0.00098 5.65948 Y48 -5.86950 0.00008 0.00000 -0.00994 -0.00938 -5.87888 Z48 2.01365 0.00005 0.00000 -0.04021 -0.03798 1.97567 X49 10.15218 -0.00007 0.00000 0.01806 0.01834 10.17052 Y49 -3.67386 0.00051 0.00000 0.06378 0.06363 -3.61023 Z49 -1.98019 -0.00009 0.00000 0.01586 0.01800 -1.96219 X50 10.54593 0.00003 0.00000 -0.00017 -0.00005 10.54588 Y50 0.18610 -0.00004 0.00000 0.07642 0.07599 0.26209 Z50 -3.19114 -0.00003 0.00000 0.06019 0.06133 -3.12981 X51 9.30491 -0.00019 0.00000 0.02962 0.03002 9.33493 Y51 -7.34496 0.00056 0.00000 0.04434 0.04453 -7.30043 Z51 -0.45252 0.00000 0.00000 -0.03163 -0.02859 -0.48111 X52 11.76211 -0.00011 0.00000 0.03036 0.03083 11.79293 Y52 -4.33667 0.00015 0.00000 0.08775 0.08743 -4.24924 Z52 -3.06000 0.00005 0.00000 0.01904 0.02155 -3.03845 X53 0.61439 -0.00114 0.00000 -0.03609 -0.03675 0.57764 Y53 -1.34635 0.00092 0.00000 -0.07885 -0.07800 -1.42435 Z53 4.52539 0.00075 0.00000 -0.00154 -0.00112 4.52427 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.087433 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-2.934919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771727 1.417952 -1.373060 2 8 0 1.564926 2.294551 -0.583469 3 6 0 -0.481107 1.162618 -0.523434 4 8 0 -0.231873 1.856468 0.671230 5 6 0 -1.983555 -0.414002 0.738993 6 8 0 -2.537941 -1.706117 0.759381 7 6 0 -3.152288 0.464067 0.276253 8 8 0 -3.820474 -0.416316 -0.611022 9 6 0 -2.767769 1.763846 -0.405002 10 8 0 -1.604328 1.668357 -1.216155 11 6 0 0.003164 4.120237 -0.216878 12 6 0 1.485052 3.243472 1.617331 13 6 0 0.705843 2.899116 0.367946 14 6 0 -3.734283 -1.712916 -0.041461 15 6 0 -4.919728 -1.985237 0.874645 16 6 0 -3.608272 -2.725877 -1.159630 17 1 0 1.335947 0.504100 -1.551904 18 1 0 0.484435 1.876785 -2.321634 19 1 0 -1.651241 -0.139125 1.740933 20 1 0 -3.798384 0.705052 1.129907 21 1 0 -3.573976 2.080447 -1.065699 22 1 0 -2.619028 2.530073 0.361263 23 1 0 -0.716281 4.513609 0.504277 24 1 0 -0.527270 3.866489 -1.134327 25 1 0 0.742832 4.893382 -0.432880 26 1 0 0.813789 3.671003 2.363978 27 1 0 2.251181 3.981761 1.375019 28 1 0 1.967681 2.362752 2.040836 29 1 0 -4.791887 -2.950527 1.368474 30 1 0 -5.844401 -2.006951 0.293874 31 1 0 -4.999936 -1.213173 1.642691 32 1 0 -3.515680 -3.729782 -0.740497 33 1 0 -2.721416 -2.493557 -1.747200 34 1 0 -4.496996 -2.693728 -1.793871 35 8 0 -0.843406 -1.053502 -1.349957 36 6 0 2.026906 -0.549966 1.293387 37 1 0 1.905900 0.525535 1.281564 38 6 0 1.076766 -1.278526 1.942489 39 6 0 -0.805706 -0.311445 -0.241430 40 8 0 0.293629 -1.158765 0.040396 41 1 0 1.126912 -2.355188 2.033120 42 6 0 3.182382 -1.054333 0.563211 43 6 0 3.925466 -0.144522 -0.200129 44 6 0 3.568448 -2.400395 0.582074 45 6 0 5.024960 -0.570124 -0.933231 46 1 0 3.617066 0.895846 -0.224182 47 6 0 4.668230 -2.821834 -0.149339 48 1 0 3.014797 -3.119901 1.173879 49 6 0 5.397747 -1.909227 -0.908865 50 1 0 5.590065 0.141392 -1.523835 51 1 0 4.961643 -3.864446 -0.127817 52 1 0 6.257138 -2.243980 -1.479123 53 1 0 0.318936 -0.772684 2.526693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2933094 0.1480819 0.1127400 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 2826.9582884895 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 = 2826.9082175715 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= 1.69D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001698 -0.000018 0.002158 Ang= -0.31 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= 32729427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3294. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3302 327. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3294. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1835 279. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286303 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 -0.000029759 0.000062319 0.000079225 2 8 -0.000128147 -0.000005414 0.000035370 3 6 0.000022399 0.000038014 -0.000012634 4 8 0.000016889 -0.000039441 -0.000096928 5 6 -0.000088896 -0.000033600 -0.000001069 6 8 -0.000077212 -0.000057852 -0.000016641 7 6 -0.000013725 -0.000085004 -0.000015548 8 8 0.000116548 0.000116885 0.000071592 9 6 0.000016765 0.000083863 -0.000010919 10 8 0.000032620 0.000006796 0.000034370 11 6 -0.000031784 0.000017714 -0.000003980 12 6 -0.000025315 -0.000043784 0.000048469 13 6 0.000053671 -0.000055198 0.000053159 14 6 0.000065976 -0.000004331 0.000002126 15 6 -0.000069058 0.000048632 0.000026238 16 6 -0.000053722 0.000075718 0.000008942 17 1 0.000042172 -0.000063472 0.000007940 18 1 -0.000000133 0.000022318 -0.000016650 19 1 -0.000075146 -0.000003832 -0.000080729 20 1 0.000024279 -0.000042874 -0.000025138 21 1 0.000083839 -0.000001413 0.000033641 22 1 -0.000019668 -0.000101402 -0.000089222 23 1 0.000052258 -0.000021208 -0.000044613 24 1 0.000052717 0.000019427 0.000081896 25 1 -0.000027807 0.000003729 -0.000002193 26 1 0.000122466 -0.000051126 -0.000120581 27 1 -0.000090490 -0.000052122 0.000053188 28 1 -0.000117790 0.000141359 -0.000120892 29 1 -0.000014475 -0.000008610 0.000019961 30 1 0.000133644 0.000008317 0.000070350 31 1 0.000004562 -0.000098088 -0.000087745 32 1 0.000006922 -0.000019301 0.000029944 33 1 -0.000012536 0.000000717 -0.000006396 34 1 0.000100474 0.000009671 0.000067366 35 8 0.000196263 0.000120414 0.000260739 36 6 0.000259324 0.000141313 0.000016666 37 1 0.000003472 -0.000185703 0.000023450 38 6 -0.000434923 0.000578577 -0.000100271 39 6 0.000071441 -0.000096050 -0.000029960 40 8 -0.000195836 0.000081197 -0.000210838 41 1 -0.000069065 -0.000330003 -0.000032631 42 6 -0.000214595 0.000363850 -0.000035301 43 6 0.000141155 -0.000080616 -0.000150663 44 6 0.000450176 -0.000348072 -0.000246511 45 6 -0.000403047 0.000403411 0.000200529 46 1 0.000027950 0.000097603 -0.000065409 47 6 -0.000315931 0.000208535 0.000173529 48 1 0.000084395 -0.000099676 -0.000042055 49 6 0.000053678 -0.000337539 0.000055636 50 1 -0.000085907 0.000042575 0.000057469 51 1 0.000019755 -0.000231292 0.000048790 52 1 -0.000260644 0.000036862 0.000188286 53 1 0.000599802 -0.000232794 -0.000083355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599802 RMS 0.000143171 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12333 0.00013 0.00026 0.00046 0.00057 Eigenvalues --- 0.00085 0.00098 0.00128 0.00157 0.00179 Eigenvalues --- 0.00181 0.00244 0.00271 0.00301 0.00378 Eigenvalues --- 0.00404 0.00482 0.00589 0.00659 0.00763 Eigenvalues --- 0.00843 0.00869 0.01201 0.01464 0.01468 Eigenvalues --- 0.01520 0.01848 0.01897 0.01936 0.02583 Eigenvalues --- 0.02644 0.02877 0.03046 0.03253 0.03379 Eigenvalues --- 0.03495 0.03765 0.03960 0.04347 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06561 0.06751 0.06972 Eigenvalues --- 0.07288 0.07520 0.07808 0.08158 0.08666 Eigenvalues --- 0.08892 0.09357 0.09635 0.09795 0.10257 Eigenvalues --- 0.10303 0.10515 0.10601 0.10710 0.11135 Eigenvalues --- 0.11472 0.11811 0.11975 0.12361 0.12669 Eigenvalues --- 0.13095 0.13275 0.13753 0.14717 0.14956 Eigenvalues --- 0.15661 0.16398 0.17802 0.18426 0.18472 Eigenvalues --- 0.19419 0.19736 0.20734 0.20760 0.21149 Eigenvalues --- 0.21961 0.22381 0.23090 0.23520 0.24403 Eigenvalues --- 0.24812 0.26221 0.26866 0.30787 0.32570 Eigenvalues --- 0.33173 0.36522 0.37683 0.37959 0.42000 Eigenvalues --- 0.43989 0.45689 0.45933 0.49141 0.49679 Eigenvalues --- 0.50198 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63376 0.66656 Eigenvalues --- 0.68512 0.69090 0.72260 0.74558 0.75782 Eigenvalues --- 0.76204 0.78574 0.78833 0.79211 0.80691 Eigenvalues --- 0.80968 0.83277 0.83837 0.84701 0.85136 Eigenvalues --- 0.85416 0.85807 0.86853 0.87624 0.88604 Eigenvalues --- 0.89596 0.90118 0.91453 0.93387 0.94029 Eigenvalues --- 1.00720 1.02750 1.04022 1.10785 1.14087 Eigenvalues --- 1.28765 1.30657 1.33262 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71881 0.40962 -0.23366 -0.23229 -0.22200 Z38 Y39 Z35 Y35 Y40 1 -0.21036 -0.14559 -0.13259 0.12865 0.12553 RFO step: Lambda0=2.633683230D-07 Lambda=-2.55094848D-05. Linear search not attempted -- option 19 set. TrRot= -0.000089 0.000159 0.000061 -0.000011 -0.000029 -0.000011 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.44773 -0.00003 0.00000 0.00636 0.00642 1.45414 Y1 2.70211 0.00006 0.00000 -0.00700 -0.00687 2.69524 Z1 -2.85093 0.00008 0.00000 0.00152 0.00162 -2.84931 X2 2.95120 -0.00013 0.00000 0.00563 0.00568 2.95688 Y2 4.35630 -0.00001 0.00000 -0.00502 -0.00492 4.35138 Z2 -1.36079 0.00004 0.00000 -0.00044 -0.00029 -1.36108 X3 -0.92166 0.00002 0.00000 0.00490 0.00490 -0.91677 Y3 2.22901 0.00004 0.00000 -0.00231 -0.00213 2.22688 Z3 -1.24534 -0.00001 0.00000 -0.00010 -0.00006 -1.24540 X4 -0.44738 0.00002 0.00000 0.00426 0.00422 -0.44316 Y4 3.54205 -0.00004 0.00000 -0.00023 -0.00006 3.54198 Z4 1.01048 -0.00010 0.00000 -0.00164 -0.00159 1.00889 X5 -3.77045 -0.00009 0.00000 0.00024 0.00010 -3.77035 Y5 -0.73840 -0.00003 0.00000 0.00247 0.00271 -0.73569 Z5 1.14381 0.00000 0.00000 0.00005 0.00000 1.14382 X6 -4.82541 -0.00008 0.00000 -0.00113 -0.00132 -4.82673 Y6 -3.17693 -0.00006 0.00000 0.00318 0.00344 -3.17349 Z6 1.18558 -0.00002 0.00000 0.00346 0.00339 1.18896 X7 -5.97381 -0.00001 0.00000 0.00257 0.00249 -5.97132 Y7 0.92626 -0.00009 0.00000 0.00221 0.00250 0.92876 Z7 0.26634 -0.00002 0.00000 -0.00424 -0.00435 0.26199 X8 -7.24102 0.00012 0.00000 0.00369 0.00362 -7.23739 Y8 -0.73606 0.00012 0.00000 0.00076 0.00108 -0.73499 Z8 -1.40831 0.00007 0.00000 -0.00282 -0.00297 -1.41128 X9 -5.23947 0.00002 0.00000 0.00583 0.00585 -5.23362 Y9 3.37843 0.00008 0.00000 0.00049 0.00077 3.37920 Z9 -1.02439 -0.00001 0.00000 -0.00608 -0.00617 -1.03056 X10 -3.04101 0.00003 0.00000 0.00736 0.00741 -3.03360 Y10 3.18918 0.00001 0.00000 -0.00164 -0.00141 3.18777 Z10 -2.55637 0.00003 0.00000 -0.00310 -0.00313 -2.55950 X11 0.01005 -0.00003 0.00000 0.00886 0.00896 0.01902 Y11 7.81617 0.00002 0.00000 -0.00214 -0.00198 7.81418 Z11 -0.67385 0.00000 0.00000 -0.00508 -0.00502 -0.67887 X12 2.80448 -0.00003 0.00000 0.00500 0.00497 2.80945 Y12 6.15596 -0.00004 0.00000 -0.00162 -0.00152 6.15444 Z12 2.79548 0.00005 0.00000 -0.00277 -0.00262 2.79285 X13 1.33070 0.00005 0.00000 0.00598 0.00601 1.33670 Y13 5.50622 -0.00006 0.00000 -0.00240 -0.00227 5.50395 Z13 0.43501 0.00005 0.00000 -0.00247 -0.00237 0.43264 X14 -7.08578 0.00007 0.00000 0.00102 0.00087 -7.08491 Y14 -3.18520 0.00000 0.00000 0.00227 0.00258 -3.18261 Z14 -0.32841 0.00000 0.00000 0.00127 0.00113 -0.32728 X15 -9.32795 -0.00007 0.00000 -0.00103 -0.00124 -9.32919 Y15 -3.69059 0.00005 0.00000 0.00582 0.00619 -3.68441 Z15 1.40289 0.00003 0.00000 -0.00043 -0.00064 1.40225 X16 -6.85280 -0.00005 0.00000 0.00241 0.00228 -6.85052 Y16 -5.10318 0.00008 0.00000 -0.00083 -0.00052 -5.10370 Z16 -2.43861 0.00001 0.00000 0.00497 0.00483 -2.43378 X17 2.50886 0.00004 0.00000 0.00547 0.00549 2.51436 Y17 0.97151 -0.00006 0.00000 -0.00867 -0.00857 0.96294 Z17 -3.18610 0.00001 0.00000 0.00639 0.00652 -3.17957 X18 0.90792 0.00000 0.00000 0.00904 0.00916 0.91708 Y18 3.56820 0.00002 0.00000 -0.01031 -0.01018 3.55803 Z18 -4.64488 -0.00002 0.00000 -0.00085 -0.00076 -4.64564 X19 -3.14144 -0.00008 0.00000 -0.00106 -0.00125 -3.14268 Y19 -0.21810 0.00000 0.00000 0.00540 0.00563 -0.21247 Z19 3.03663 -0.00008 0.00000 -0.00068 -0.00071 3.03592 X20 -7.19384 0.00002 0.00000 0.00123 0.00111 -7.19272 Y20 1.38764 -0.00004 0.00000 0.00468 0.00499 1.39263 Z20 1.87851 -0.00003 0.00000 -0.00619 -0.00634 1.87217 X21 -6.76083 0.00008 0.00000 0.00820 0.00826 -6.75257 Y21 3.97947 0.00000 0.00000 0.00058 0.00089 3.98036 Z21 -2.27422 0.00003 0.00000 -0.00836 -0.00849 -2.28271 X22 -4.95445 -0.00002 0.00000 0.00477 0.00477 -4.94968 Y22 4.82763 -0.00010 0.00000 0.00119 0.00146 4.82909 Z22 0.42163 -0.00009 0.00000 -0.00716 -0.00724 0.41439 X23 -1.34764 0.00005 0.00000 0.00895 0.00903 -1.33862 Y23 8.56557 -0.00002 0.00000 0.00027 0.00046 8.56603 Z23 0.68747 -0.00004 0.00000 -0.00673 -0.00671 0.68076 X24 -0.99328 0.00005 0.00000 0.00970 0.00984 -0.98343 Y24 7.33715 0.00002 0.00000 -0.00298 -0.00280 7.33436 Z24 -2.40717 0.00008 0.00000 -0.00497 -0.00494 -2.41211 X25 1.41231 -0.00003 0.00000 0.01015 0.01029 1.42260 Y25 9.27242 0.00000 0.00000 -0.00365 -0.00352 9.26889 Z25 -1.08376 0.00000 0.00000 -0.00571 -0.00561 -1.08936 X26 1.53801 0.00012 0.00000 0.00518 0.00513 1.54314 Y26 6.96971 -0.00005 0.00000 -0.00103 -0.00090 6.96881 Z26 4.20491 -0.00012 0.00000 -0.00379 -0.00369 4.20122 X27 4.25656 -0.00009 0.00000 0.00523 0.00524 4.26179 Y27 7.54612 -0.00005 0.00000 -0.00215 -0.00208 7.54403 Z27 2.33596 0.00005 0.00000 -0.00197 -0.00179 2.33418 X28 3.71131 -0.00012 0.00000 0.00386 0.00377 3.71508 Y28 4.49008 0.00014 0.00000 -0.00132 -0.00125 4.48883 Z28 3.59845 -0.00012 0.00000 -0.00270 -0.00253 3.59592 X29 -9.09209 -0.00001 0.00000 -0.00297 -0.00325 -9.09534 Y29 -5.51409 -0.00001 0.00000 0.00754 0.00790 -5.50620 Z29 2.33880 0.00002 0.00000 0.00319 0.00299 2.34179 X30 -11.07514 0.00013 0.00000 0.00079 0.00061 -11.07453 Y30 -3.72798 0.00001 0.00000 0.00436 0.00476 -3.72322 Z30 0.30496 0.00007 0.00000 -0.00224 -0.00250 0.30247 X31 -9.47555 0.00000 0.00000 -0.00247 -0.00269 -9.47825 Y31 -2.22906 -0.00010 0.00000 0.00808 0.00845 -2.22061 Z31 2.85214 -0.00009 0.00000 -0.00361 -0.00383 2.84831 X32 -6.68373 0.00001 0.00000 0.00082 0.00062 -6.68311 Y32 -6.99965 -0.00002 0.00000 0.00050 0.00080 -6.99885 Z32 -1.64377 0.00003 0.00000 0.00845 0.00831 -1.63546 X33 -5.17527 -0.00001 0.00000 0.00359 0.00350 -5.17177 Y33 -4.67078 0.00000 0.00000 -0.00308 -0.00281 -4.67359 Z33 -3.54912 -0.00001 0.00000 0.00595 0.00587 -3.54325 X34 -8.53173 0.00010 0.00000 0.00405 0.00396 -8.52777 Y34 -5.03913 0.00001 0.00000 -0.00218 -0.00183 -5.04096 Z34 -3.63771 0.00007 0.00000 0.00333 0.00314 -3.63457 X35 -1.61842 0.00020 0.00000 0.00272 0.00267 -1.61575 Y35 -1.95903 0.00012 0.00000 -0.00053 -0.00034 -1.95937 Z35 -2.80138 0.00026 0.00000 0.00168 0.00169 -2.79969 X36 3.80713 0.00026 0.00000 -0.00506 -0.00523 3.80189 Y36 -1.01651 0.00014 0.00000 -0.01288 -0.01280 -1.02931 Z36 2.19396 0.00002 0.00000 0.01529 0.01547 2.20943 X37 3.58456 0.00000 0.00000 -0.00223 -0.00236 3.58220 Y37 1.01653 -0.00019 0.00000 -0.01306 -0.01298 1.00355 Z37 2.16862 0.00002 0.00000 0.03789 0.03806 2.20668 X38 2.00717 -0.00043 0.00000 -0.01013 -0.01037 1.99680 Y38 -2.38613 0.00058 0.00000 -0.02521 -0.02509 -2.41122 Z38 3.42207 -0.00010 0.00000 -0.00089 -0.00077 3.42130 X39 -1.54356 0.00007 0.00000 0.00148 0.00140 -1.54216 Y39 -0.55394 -0.00010 0.00000 -0.00107 -0.00088 -0.55482 Z39 -0.70857 -0.00003 0.00000 0.00155 0.00157 -0.70700 X40 0.52893 -0.00020 0.00000 -0.00134 -0.00148 0.52746 Y40 -2.16058 0.00008 0.00000 -0.00260 -0.00245 -2.16303 Z40 -0.17310 -0.00021 0.00000 0.00492 0.00500 -0.16810 X41 2.09579 -0.00007 0.00000 -0.01778 -0.01807 2.07772 Y41 -4.42075 -0.00033 0.00000 -0.02773 -0.02762 -4.44837 Z41 3.59631 -0.00003 0.00000 -0.02565 -0.02553 3.57078 X42 5.98818 -0.00021 0.00000 -0.00825 -0.00840 5.97978 Y42 -1.97816 0.00036 0.00000 -0.00093 -0.00090 -1.97906 Z42 0.81612 -0.00004 0.00000 0.00566 0.00590 0.82202 X43 7.39795 0.00014 0.00000 -0.02298 -0.02305 7.37489 Y43 -0.26517 -0.00008 0.00000 0.00740 0.00739 -0.25777 Z43 -0.62847 -0.00015 0.00000 0.00141 0.00168 -0.62679 X44 6.71010 0.00045 0.00000 0.00662 0.00641 6.71651 Y44 -4.52397 -0.00035 0.00000 0.00135 0.00136 -4.52261 Z44 0.85565 -0.00025 0.00000 0.00503 0.00528 0.86094 X45 9.47365 -0.00040 0.00000 -0.02586 -0.02591 9.44774 Y45 -1.07766 0.00040 0.00000 0.01728 0.01723 -1.06043 Z45 -2.01209 0.00020 0.00000 -0.00598 -0.00565 -2.01773 X46 6.82106 0.00003 0.00000 -0.03215 -0.03219 6.78887 Y46 1.70251 0.00010 0.00000 0.00555 0.00556 1.70807 Z46 -0.67693 -0.00007 0.00000 0.00337 0.00363 -0.67330 X47 8.78638 -0.00032 0.00000 0.00423 0.00404 8.79042 Y47 -5.32859 0.00021 0.00000 0.01135 0.01132 -5.31727 Z47 -0.52478 0.00017 0.00000 -0.00176 -0.00144 -0.52623 X48 5.65948 0.00008 0.00000 0.02141 0.02113 5.68061 Y48 -5.87888 -0.00010 0.00000 -0.00490 -0.00487 -5.88375 Z48 1.97567 -0.00004 0.00000 0.01145 0.01168 1.98735 X49 10.17052 0.00005 0.00000 -0.01200 -0.01211 10.15841 Y49 -3.61023 -0.00034 0.00000 0.01932 0.01926 -3.59097 Z49 -1.96219 0.00006 0.00000 -0.00741 -0.00706 -1.96924 X50 10.54588 -0.00009 0.00000 -0.03751 -0.03750 10.50838 Y50 0.26209 0.00004 0.00000 0.02362 0.02355 0.28564 Z50 -3.12981 0.00006 0.00000 -0.00945 -0.00909 -3.13890 X51 9.33493 0.00002 0.00000 0.01644 0.01621 9.35114 Y51 -7.30043 -0.00023 0.00000 0.01315 0.01310 -7.28733 Z51 -0.48111 0.00005 0.00000 -0.00099 -0.00066 -0.48177 X52 11.79293 -0.00026 0.00000 -0.01350 -0.01360 11.77934 Y52 -4.24924 0.00004 0.00000 0.02723 0.02713 -4.22211 Z52 -3.03845 0.00019 0.00000 -0.01249 -0.01209 -3.05054 X53 0.57764 0.00060 0.00000 0.00387 0.00361 0.58126 Y53 -1.42435 -0.00023 0.00000 -0.03709 -0.03694 -1.46129 Z53 4.52427 -0.00008 0.00000 0.01877 0.01885 4.54313 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.038059 0.001800 NO RMS Displacement 0.010103 0.001200 NO Predicted change in Energy=-1.280906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776924 1.414839 -1.370607 2 8 0 1.570840 2.290544 -0.581003 3 6 0 -0.477029 1.162584 -0.522150 4 8 0 -0.227270 1.855810 0.672519 5 6 0 -1.983980 -0.411079 0.738480 6 8 0 -2.540737 -1.702138 0.759144 7 6 0 -3.150352 0.468899 0.274483 8 8 0 -3.819051 -0.410355 -0.613089 9 6 0 -2.762435 1.768083 -0.406206 10 8 0 -1.598292 1.670935 -1.215883 11 6 0 0.013106 4.119319 -0.214738 12 6 0 1.491800 3.238773 1.619685 13 6 0 0.712695 2.896474 0.370040 14 6 0 -3.735937 -1.706942 -0.042884 15 6 0 -4.922833 -1.976948 0.871985 16 6 0 -3.610461 -2.720391 -1.160295 17 1 0 1.339508 0.499585 -1.547943 18 1 0 0.491650 1.873406 -2.319902 19 1 0 -1.652025 -0.136253 1.740366 20 1 0 -3.796867 0.711008 1.127384 21 1 0 -3.566973 2.086545 -1.067750 22 1 0 -2.613292 2.533586 0.360393 23 1 0 -0.705806 4.514038 0.505995 24 1 0 -0.517190 3.866889 -1.132440 25 1 0 0.754445 4.890978 -0.430153 26 1 0 0.821165 3.666596 2.366281 27 1 0 2.258995 3.976088 1.378674 28 1 0 1.972695 2.357095 2.042195 29 1 0 -4.797262 -2.942083 1.366597 30 1 0 -5.846559 -1.997568 0.290214 31 1 0 -5.002835 -1.204491 1.639258 32 1 0 -3.520000 -3.724208 -0.740500 33 1 0 -2.722672 -2.489701 -1.747058 34 1 0 -4.498264 -2.687069 -1.795382 35 8 0 -0.843298 -1.051157 -1.350349 36 6 0 2.023506 -0.560959 1.300823 37 1 0 1.905375 0.514583 1.302222 38 6 0 1.069754 -1.295578 1.940471 39 6 0 -0.805325 -0.310744 -0.241013 40 8 0 0.291432 -1.160612 0.041614 41 1 0 1.114472 -2.373718 2.016727 42 6 0 3.176652 -1.059609 0.564991 43 6 0 3.913106 -0.145449 -0.199503 44 6 0 3.568865 -2.404964 0.581940 45 6 0 5.010534 -0.566353 -0.936986 46 1 0 3.601181 0.894352 -0.221297 47 6 0 4.666845 -2.821643 -0.153529 48 1 0 3.022116 -3.127762 1.176276 49 6 0 5.388944 -1.904862 -0.914947 50 1 0 5.570386 0.148489 -1.528567 51 1 0 4.965389 -3.863691 -0.132827 52 1 0 6.247113 -2.235848 -1.488265 53 1 0 0.319979 -0.795760 2.535645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934763 0.1482629 0.1128914 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 2827.6806664352 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 = 2827.6305745651 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= 1.70D-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 -0.000568 0.000022 0.000650 Ang= -0.10 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 1.07D-14 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2113 783. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3298 3287. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286676 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 0.000008886 -0.000009027 0.000019656 2 8 0.000028623 -0.000007731 -0.000007218 3 6 0.000010037 -0.000023572 0.000014323 4 8 -0.000003195 0.000020722 0.000038258 5 6 0.000017965 0.000002244 -0.000001137 6 8 0.000023137 -0.000037341 0.000027873 7 6 0.000002313 0.000015651 -0.000004236 8 8 -0.000040142 0.000022749 -0.000042682 9 6 -0.000012570 -0.000009529 0.000000784 10 8 -0.000003887 0.000020501 -0.000037858 11 6 0.000003504 0.000010060 -0.000013293 12 6 -0.000017157 -0.000000650 -0.000003073 13 6 -0.000023928 -0.000003779 0.000017130 14 6 0.000005950 0.000004251 0.000013822 15 6 0.000020315 -0.000002888 -0.000018815 16 6 0.000026855 -0.000009365 -0.000029071 17 1 0.000027967 -0.000013845 0.000002640 18 1 -0.000006171 0.000017190 -0.000026810 19 1 0.000050179 -0.000001498 0.000053535 20 1 -0.000018121 0.000010437 0.000022456 21 1 -0.000030542 0.000014445 -0.000021442 22 1 -0.000000075 0.000008846 0.000019387 23 1 -0.000016462 0.000009337 0.000017104 24 1 -0.000011421 0.000007900 -0.000009758 25 1 0.000002198 0.000006913 -0.000002740 26 1 -0.000013003 0.000004710 0.000023619 27 1 0.000010867 0.000015669 -0.000007763 28 1 0.000021217 -0.000021714 0.000008126 29 1 0.000015571 -0.000037127 0.000018845 30 1 -0.000037036 0.000004623 -0.000025631 31 1 -0.000001863 0.000034114 0.000044036 32 1 0.000014184 -0.000030385 0.000015081 33 1 0.000011159 -0.000006625 -0.000003172 34 1 -0.000022779 0.000002536 -0.000020222 35 8 -0.000146019 0.000089655 -0.000118658 36 6 -0.000690811 -0.000729925 0.000519433 37 1 -0.000132806 0.000094046 0.000058180 38 6 0.001407795 0.000239948 -0.001176247 39 6 0.000023788 -0.000056831 -0.000058857 40 8 0.000259043 -0.000020776 0.000325895 41 1 0.000213877 -0.000205870 -0.000075187 42 6 0.000121995 -0.000394274 0.000045844 43 6 -0.000109954 0.000034008 0.000037280 44 6 -0.000238938 0.000280559 0.000023876 45 6 0.000230960 -0.000369843 -0.000039650 46 1 0.000016836 -0.000222333 0.000005249 47 6 0.000169605 -0.000091118 -0.000050161 48 1 -0.000077652 0.000121031 0.000010830 49 6 -0.000117745 0.000279966 -0.000024682 50 1 0.000013636 -0.000086318 -0.000008643 51 1 -0.000102934 0.000352085 -0.000025485 52 1 0.000049284 0.000035821 -0.000037097 53 1 -0.000932534 0.000632346 0.000506325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407795 RMS 0.000216952 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12335 0.00007 0.00025 0.00044 0.00056 Eigenvalues --- 0.00082 0.00099 0.00127 0.00157 0.00179 Eigenvalues --- 0.00183 0.00244 0.00271 0.00301 0.00382 Eigenvalues --- 0.00405 0.00482 0.00590 0.00659 0.00787 Eigenvalues --- 0.00844 0.00872 0.01201 0.01464 0.01471 Eigenvalues --- 0.01520 0.01861 0.01899 0.01939 0.02583 Eigenvalues --- 0.02645 0.02881 0.03047 0.03254 0.03380 Eigenvalues --- 0.03495 0.03765 0.03960 0.04347 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05496 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06561 0.06751 0.06972 Eigenvalues --- 0.07288 0.07524 0.07809 0.08158 0.08666 Eigenvalues --- 0.08892 0.09357 0.09635 0.09795 0.10257 Eigenvalues --- 0.10306 0.10515 0.10601 0.10710 0.11135 Eigenvalues --- 0.11472 0.11811 0.11975 0.12361 0.12680 Eigenvalues --- 0.13095 0.13274 0.13754 0.14717 0.14957 Eigenvalues --- 0.15661 0.16400 0.17802 0.18425 0.18472 Eigenvalues --- 0.19419 0.19736 0.20734 0.20760 0.21149 Eigenvalues --- 0.21961 0.22381 0.23090 0.23520 0.24403 Eigenvalues --- 0.24812 0.26220 0.26867 0.30788 0.32571 Eigenvalues --- 0.33174 0.36521 0.37684 0.37959 0.42003 Eigenvalues --- 0.43989 0.45689 0.45933 0.49140 0.49681 Eigenvalues --- 0.50198 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63376 0.66656 Eigenvalues --- 0.68512 0.69090 0.72260 0.74558 0.75783 Eigenvalues --- 0.76204 0.78574 0.78834 0.79210 0.80691 Eigenvalues --- 0.80968 0.83278 0.83837 0.84701 0.85136 Eigenvalues --- 0.85416 0.85807 0.86853 0.87624 0.88604 Eigenvalues --- 0.89596 0.90118 0.91452 0.93387 0.94029 Eigenvalues --- 1.00721 1.02750 1.04024 1.10786 1.14088 Eigenvalues --- 1.28774 1.30660 1.33261 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71904 0.40953 -0.23407 -0.23135 -0.22191 Z38 Y39 Z35 Y35 Y40 1 -0.21030 -0.14570 -0.13250 0.12854 0.12527 RFO step: Lambda0=4.265803965D-07 Lambda=-2.93921830D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 TrRot= 0.000180 -0.000004 -0.000086 -0.878482 -0.000295 0.878477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45414 0.00001 0.00000 0.01157 0.01230 1.46645 Y1 2.69524 -0.00001 0.00000 -0.01803 -0.01869 2.67655 Z1 -2.84931 0.00002 0.00000 -0.00903 -0.00944 -2.85875 X2 2.95688 0.00003 0.00000 0.01209 0.01255 2.96943 Y2 4.35138 -0.00001 0.00000 -0.00930 -0.00964 4.34174 Z2 -1.36108 -0.00001 0.00000 -0.01940 -0.01991 -1.38099 X3 -0.91677 0.00001 0.00000 0.01304 0.01347 -0.90330 Y3 2.22688 -0.00002 0.00000 -0.01036 -0.01064 2.21624 Z3 -1.24540 0.00001 0.00000 -0.00487 -0.00563 -1.25103 X4 -0.44316 0.00000 0.00000 0.01934 0.01935 -0.42381 Y4 3.54198 0.00002 0.00000 -0.00861 -0.00838 3.53360 Z4 1.00889 0.00004 0.00000 -0.00715 -0.00812 1.00077 X5 -3.77035 0.00002 0.00000 0.00562 0.00558 -3.76477 Y5 -0.73569 0.00000 0.00000 0.00051 0.00078 -0.73490 Z5 1.14382 0.00000 0.00000 -0.00105 -0.00168 1.14214 X6 -4.82673 0.00002 0.00000 -0.00099 -0.00105 -4.82778 Y6 -3.17349 -0.00004 0.00000 0.00362 0.00391 -3.16957 Z6 1.18896 0.00003 0.00000 0.00431 0.00404 1.19300 X7 -5.97132 0.00000 0.00000 0.00888 0.00902 -5.96231 Y7 0.92876 0.00002 0.00000 0.00588 0.00596 0.93472 Z7 0.26199 0.00000 0.00000 0.00025 -0.00117 0.26082 X8 -7.23739 -0.00004 0.00000 0.00187 0.00231 -7.23508 Y8 -0.73499 0.00002 0.00000 0.00718 0.00689 -0.72809 Z8 -1.41128 -0.00004 0.00000 0.00398 0.00270 -1.40858 X9 -5.23362 -0.00001 0.00000 0.01516 0.01555 -5.21807 Y9 3.37920 -0.00001 0.00000 0.00237 0.00216 3.38135 Z9 -1.03056 0.00000 0.00000 -0.00299 -0.00482 -1.03538 X10 -3.03360 0.00000 0.00000 0.01392 0.01460 -3.01900 Y10 3.18777 0.00002 0.00000 -0.00567 -0.00624 3.18153 Z10 -2.55950 -0.00004 0.00000 -0.00402 -0.00539 -2.56489 X11 0.01902 0.00000 0.00000 0.01461 0.01496 0.03398 Y11 7.81418 0.00001 0.00000 -0.00841 -0.00857 7.80562 Z11 -0.67887 -0.00001 0.00000 -0.01061 -0.01246 -0.69133 X12 2.80945 -0.00002 0.00000 0.02726 0.02695 2.83640 Y12 6.15444 0.00000 0.00000 -0.00820 -0.00759 6.14684 Z12 2.79285 0.00000 0.00000 -0.01997 -0.02092 2.77193 X13 1.33670 -0.00002 0.00000 0.01793 0.01806 1.35476 Y13 5.50395 0.00000 0.00000 -0.00872 -0.00864 5.49532 Z13 0.43264 0.00002 0.00000 -0.01438 -0.01545 0.41719 X14 -7.08491 0.00001 0.00000 -0.00363 -0.00341 -7.08831 Y14 -3.18261 0.00000 0.00000 0.00817 0.00813 -3.17448 Z14 -0.32728 0.00001 0.00000 0.00762 0.00692 -0.32036 X15 -9.32919 0.00002 0.00000 -0.00259 -0.00270 -9.33189 Y15 -3.68441 0.00000 0.00000 0.01798 0.01834 -3.66606 Z15 1.40225 -0.00002 0.00000 0.01207 0.01106 1.41331 X16 -6.85052 0.00003 0.00000 -0.01166 -0.01105 -6.86158 Y16 -5.10370 -0.00001 0.00000 0.00344 0.00292 -5.10078 Z16 -2.43378 -0.00003 0.00000 0.01078 0.01056 -2.42322 X17 2.51436 0.00003 0.00000 0.01244 0.01322 2.52758 Y17 0.96294 -0.00001 0.00000 -0.01946 -0.02020 0.94274 Z17 -3.17957 0.00000 0.00000 0.00026 0.00044 -3.17914 X18 0.91708 -0.00001 0.00000 0.01033 0.01141 0.92849 Y18 3.55803 0.00002 0.00000 -0.02809 -0.02915 3.52887 Z18 -4.64564 -0.00003 0.00000 -0.01357 -0.01429 -4.65993 X19 -3.14268 0.00005 0.00000 0.01166 0.01127 -3.13141 Y19 -0.21247 0.00000 0.00000 0.00206 0.00276 -0.20971 Z19 3.03592 0.00005 0.00000 -0.00300 -0.00363 3.03229 X20 -7.19272 -0.00002 0.00000 0.01229 0.01213 -7.18059 Y20 1.39263 0.00001 0.00000 0.01135 0.01181 1.40444 Z20 1.87217 0.00002 0.00000 0.00146 -0.00029 1.87188 X21 -6.75257 -0.00003 0.00000 0.01632 0.01695 -6.73562 Y21 3.98036 0.00001 0.00000 0.00606 0.00557 3.98593 Z21 -2.28271 -0.00002 0.00000 -0.00282 -0.00508 -2.28779 X22 -4.94968 0.00000 0.00000 0.02039 0.02052 -4.92916 Y22 4.82909 0.00001 0.00000 0.00283 0.00294 4.83203 Z22 0.41439 0.00002 0.00000 -0.00440 -0.00651 0.40788 X23 -1.33862 -0.00002 0.00000 0.02273 0.02283 -1.31579 Y23 8.56603 0.00001 0.00000 -0.00437 -0.00421 8.56182 Z23 0.68076 0.00002 0.00000 -0.00411 -0.00638 0.67438 X24 -0.98343 -0.00001 0.00000 0.00508 0.00575 -0.97768 Y24 7.33436 0.00001 0.00000 -0.00924 -0.00978 7.32457 Z24 -2.41211 -0.00001 0.00000 -0.00518 -0.00711 -2.41922 X25 1.42260 0.00000 0.00000 0.01484 0.01528 1.43788 Y25 9.26889 0.00001 0.00000 -0.01111 -0.01137 9.25752 Z25 -1.08936 0.00000 0.00000 -0.01993 -0.02184 -1.11121 X26 1.54314 -0.00001 0.00000 0.02813 0.02756 1.57070 Y26 6.96881 0.00000 0.00000 -0.02895 -0.02801 6.94080 Z26 4.20122 0.00002 0.00000 -0.00619 -0.00756 4.19367 X27 4.26179 0.00001 0.00000 0.01059 0.01037 4.27216 Y27 7.54403 0.00002 0.00000 0.00903 0.00953 7.55357 Z27 2.33418 -0.00001 0.00000 -0.02244 -0.02344 2.31074 X28 3.71508 0.00002 0.00000 0.05152 0.05105 3.76613 Y28 4.48883 -0.00002 0.00000 -0.00409 -0.00330 4.48552 Z28 3.59592 0.00001 0.00000 -0.03603 -0.03642 3.55949 X29 -9.09534 0.00002 0.00000 -0.00785 -0.00814 -9.10349 Y29 -5.50620 -0.00004 0.00000 0.01719 0.01777 -5.48843 Z29 2.34179 0.00002 0.00000 0.01237 0.01181 2.35360 X30 -11.07453 -0.00004 0.00000 -0.00517 -0.00507 -11.07960 Y30 -3.72322 0.00000 0.00000 0.02487 0.02499 -3.69823 Z30 0.30247 -0.00003 0.00000 0.01511 0.01378 0.31624 X31 -9.47825 0.00000 0.00000 0.00615 0.00578 -9.47247 Y31 -2.22061 0.00003 0.00000 0.01931 0.02000 -2.20061 Z31 2.84831 0.00004 0.00000 0.01229 0.01092 2.85923 X32 -6.68311 0.00001 0.00000 -0.01463 -0.01419 -6.69729 Y32 -6.99885 -0.00003 0.00000 0.00482 0.00448 -6.99437 Z32 -1.63546 0.00002 0.00000 0.01481 0.01505 -1.62041 X33 -5.17177 0.00001 0.00000 -0.01215 -0.01133 -5.18310 Y33 -4.67359 -0.00001 0.00000 -0.00313 -0.00390 -4.67750 Z33 -3.54325 0.00000 0.00000 0.00724 0.00724 -3.53601 X34 -8.52777 -0.00002 0.00000 -0.01352 -0.01269 -8.54046 Y34 -5.04096 0.00000 0.00000 0.00482 0.00403 -5.03693 Z34 -3.63457 -0.00002 0.00000 0.01324 0.01269 -3.62188 X35 -1.61575 -0.00015 0.00000 -0.00582 -0.00512 -1.62087 Y35 -1.95937 0.00009 0.00000 -0.00349 -0.00412 -1.96349 Z35 -2.79969 -0.00012 0.00000 -0.00905 -0.00900 -2.80869 X36 3.80189 -0.00069 0.00000 -0.03739 -0.03763 3.76426 Y36 -1.02931 -0.00073 0.00000 -0.03389 -0.03340 -1.06272 Z36 2.20943 0.00052 0.00000 0.01932 0.02018 2.22961 X37 3.58220 -0.00013 0.00000 -0.06716 -0.06740 3.51480 Y37 1.00355 0.00009 0.00000 -0.03579 -0.03530 0.96825 Z37 2.20668 0.00006 0.00000 0.03809 0.03844 2.24512 X38 1.99680 0.00141 0.00000 -0.02039 -0.02086 1.97594 Y38 -2.41122 0.00024 0.00000 -0.06699 -0.06623 -2.47745 Z38 3.42130 -0.00118 0.00000 -0.00137 -0.00053 3.42078 X39 -1.54216 0.00002 0.00000 0.00274 0.00305 -1.53911 Y39 -0.55482 -0.00006 0.00000 -0.00869 -0.00885 -0.56366 Z39 -0.70700 -0.00006 0.00000 -0.00486 -0.00511 -0.71211 X40 0.52746 0.00026 0.00000 -0.00707 -0.00687 0.52059 Y40 -2.16303 -0.00002 0.00000 -0.02520 -0.02525 -2.18828 Z40 -0.16810 0.00033 0.00000 -0.01290 -0.01239 -0.18049 X41 2.07772 0.00021 0.00000 0.01254 0.01203 2.08975 Y41 -4.44837 -0.00021 0.00000 -0.06862 -0.06783 -4.51620 Z41 3.57078 -0.00008 0.00000 -0.02490 -0.02357 3.54721 X42 5.97978 0.00012 0.00000 -0.01954 -0.01952 5.96025 Y42 -1.97906 -0.00039 0.00000 -0.00034 -0.00019 -1.97925 Z42 0.82202 0.00005 0.00000 0.01854 0.02003 0.84204 X43 7.37489 -0.00011 0.00000 -0.03682 -0.03653 7.33836 Y43 -0.25777 0.00003 0.00000 0.02198 0.02180 -0.23597 Z43 -0.62679 0.00004 0.00000 0.02885 0.03020 -0.59659 X44 6.71651 -0.00024 0.00000 0.00363 0.00363 6.72014 Y44 -4.52261 0.00028 0.00000 0.00778 0.00794 -4.51467 Z44 0.86094 0.00002 0.00000 0.00075 0.00295 0.86389 X45 9.44774 0.00023 0.00000 -0.02951 -0.02896 9.41878 Y45 -1.06043 -0.00037 0.00000 0.05112 0.05062 -1.00981 Z45 -2.01773 -0.00004 0.00000 0.02202 0.02394 -1.99380 X46 6.78887 0.00002 0.00000 -0.05835 -0.05805 6.73083 Y46 1.70807 -0.00022 0.00000 0.01534 0.01516 1.72324 Z46 -0.67330 0.00001 0.00000 0.03902 0.03981 -0.63349 X47 8.79042 0.00017 0.00000 0.01168 0.01193 8.80235 Y47 -5.31727 -0.00009 0.00000 0.03725 0.03708 -5.28019 Z47 -0.52623 -0.00005 0.00000 -0.00487 -0.00210 -0.52833 X48 5.68061 -0.00008 0.00000 0.01501 0.01479 5.69540 Y48 -5.88375 0.00012 0.00000 -0.00870 -0.00828 -5.89203 Z48 1.98735 0.00001 0.00000 -0.00858 -0.00626 1.98109 X49 10.15841 -0.00012 0.00000 -0.00568 -0.00515 10.15327 Y49 -3.59097 0.00028 0.00000 0.05885 0.05835 -3.53262 Z49 -1.96924 -0.00002 0.00000 0.00454 0.00717 -1.96208 X50 10.50838 0.00001 0.00000 -0.04499 -0.04423 10.46415 Y50 0.28564 -0.00009 0.00000 0.06813 0.06737 0.35301 Z50 -3.13890 -0.00001 0.00000 0.02761 0.02941 -3.10948 X51 9.35114 -0.00010 0.00000 0.02849 0.02873 9.37987 Y51 -7.28733 0.00035 0.00000 0.04329 0.04312 -7.24421 Z51 -0.48177 -0.00003 0.00000 -0.01906 -0.01574 -0.49751 X52 11.77934 0.00005 0.00000 -0.00069 0.00004 11.77938 Y52 -4.22211 0.00004 0.00000 0.08206 0.08131 -4.14080 Z52 -3.05054 -0.00004 0.00000 -0.00154 0.00152 -3.04901 X53 0.58126 -0.00093 0.00000 -0.06239 -0.06307 0.51819 Y53 -1.46129 0.00063 0.00000 -0.09899 -0.09797 -1.55926 Z53 4.54313 0.00051 0.00000 -0.00898 -0.00862 4.53451 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.097969 0.001800 NO RMS Displacement 0.023773 0.001200 NO Predicted change in Energy=-1.581722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788485 1.407596 -1.369857 2 8 0 1.586302 2.281634 -0.582377 3 6 0 -0.465608 1.161144 -0.520026 4 8 0 -0.209593 1.849592 0.676120 5 6 0 -1.982708 -0.405587 0.736663 6 8 0 -2.548178 -1.692815 0.755184 7 6 0 -3.143819 0.483749 0.276955 8 8 0 -3.819869 -0.388623 -0.611997 9 6 0 -2.747392 1.782156 -0.400410 10 8 0 -1.584401 1.679221 -1.211165 11 6 0 0.037358 4.115693 -0.204123 12 6 0 1.519347 3.222113 1.621714 13 6 0 0.733803 2.887586 0.373788 14 6 0 -3.744857 -1.687240 -0.044957 15 6 0 -4.932183 -1.950847 0.871372 16 6 0 -3.627850 -2.699306 -1.164683 17 1 0 1.347803 0.489985 -1.545930 18 1 0 0.504309 1.865725 -2.319757 19 1 0 -1.646343 -0.135214 1.738553 20 1 0 -3.787453 0.728020 1.131532 21 1 0 -3.550084 2.108411 -1.060509 22 1 0 -2.592309 2.544281 0.368419 23 1 0 -0.675577 4.512596 0.521689 24 1 0 -0.499089 3.868563 -1.119872 25 1 0 0.781912 4.883785 -0.421536 26 1 0 0.850960 3.638693 2.377277 27 1 0 2.280694 3.966405 1.382263 28 1 0 2.009550 2.339050 2.032225 29 1 0 -4.813258 -2.918823 1.362342 30 1 0 -5.857398 -1.961810 0.291263 31 1 0 -5.004355 -1.180391 1.641794 32 1 0 -3.542984 -3.704403 -0.746699 33 1 0 -2.739460 -2.473378 -1.752537 34 1 0 -4.516556 -2.659183 -1.798229 35 8 0 -0.850888 -1.044165 -1.359035 36 6 0 2.001399 -0.592111 1.308627 37 1 0 1.871868 0.482850 1.324184 38 6 0 1.053695 -1.342829 1.934432 39 6 0 -0.805289 -0.311038 -0.244609 40 8 0 0.282834 -1.175139 0.030250 41 1 0 1.111473 -2.422253 1.993997 42 6 0 3.161931 -1.074807 0.570416 43 6 0 3.892890 -0.148851 -0.185041 44 6 0 3.560963 -2.417465 0.572661 45 6 0 4.992434 -0.555865 -0.927804 46 1 0 3.573772 0.888762 -0.197360 47 6 0 4.661469 -2.820094 -0.167437 48 1 0 3.017351 -3.149067 1.159225 49 6 0 5.378042 -1.891852 -0.920280 50 1 0 5.546945 0.168014 -1.513626 51 1 0 4.964693 -3.860194 -0.158341 52 1 0 6.237471 -2.211762 -1.498129 53 1 0 0.283741 -0.859171 2.527516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943084 0.1484965 0.1131465 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 2828.8666780643 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 = 2828.8165097661 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= 1.69D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001850 0.000013 0.002038 Ang= -0.32 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32650203. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3259 350. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 3253 375. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12284636 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000021406 0.000024936 -0.000014848 2 8 -0.000098906 0.000052863 0.000023949 3 6 0.000015341 -0.000011214 -0.000031972 4 8 -0.000010826 0.000000114 -0.000108821 5 6 -0.000013814 -0.000034538 -0.000027417 6 8 -0.000049237 0.000004497 -0.000019948 7 6 0.000013522 -0.000010018 0.000017225 8 8 0.000051319 -0.000004318 0.000029607 9 6 0.000006630 -0.000003658 0.000014424 10 8 0.000024000 -0.000057050 0.000047223 11 6 -0.000047694 -0.000011940 0.000037352 12 6 0.000099298 -0.000082334 0.000199734 13 6 0.000030649 -0.000035554 0.000023753 14 6 -0.000024782 0.000005038 0.000014052 15 6 -0.000029118 0.000022193 0.000017484 16 6 0.000003230 0.000035921 -0.000004036 17 1 -0.000038795 0.000001473 -0.000045466 18 1 0.000000711 -0.000020612 0.000032803 19 1 -0.000107680 0.000016235 -0.000100160 20 1 0.000036128 -0.000019202 -0.000026107 21 1 0.000009393 -0.000013865 0.000006776 22 1 -0.000005763 0.000003453 0.000004132 23 1 0.000077835 -0.000044744 -0.000081304 24 1 0.000052679 0.000006097 0.000094586 25 1 -0.000045740 -0.000020204 0.000017761 26 1 0.000185426 -0.000078099 -0.000189155 27 1 -0.000115366 -0.000103417 0.000099834 28 1 -0.000197678 0.000284038 -0.000189981 29 1 -0.000018654 0.000036535 -0.000015469 30 1 0.000102324 -0.000011156 0.000057413 31 1 0.000006823 -0.000081583 -0.000086860 32 1 -0.000004912 -0.000012141 -0.000004597 33 1 -0.000051996 0.000000069 0.000020858 34 1 0.000020854 0.000001392 0.000007685 35 8 0.000247102 0.000014756 0.000399459 36 6 0.000357841 0.000650763 -0.000072763 37 1 0.000242917 -0.000468533 -0.000052260 38 6 -0.002148169 0.000565642 0.001211880 39 6 0.000082426 -0.000125991 -0.000053720 40 8 -0.000458594 0.000244058 -0.000452330 41 1 -0.000320303 0.000320988 0.000022170 42 6 -0.000354248 0.000367783 0.000089159 43 6 -0.000053597 0.000010869 0.000103556 44 6 0.000122053 -0.000022619 0.000051425 45 6 -0.000116744 0.000075671 0.000003281 46 1 0.000068068 -0.000109159 0.000026248 47 6 -0.000108658 0.000215166 -0.000069488 48 1 0.000132927 0.000023179 -0.000097492 49 6 -0.000000216 -0.000115012 0.000120215 50 1 -0.000019361 -0.000088025 0.000090424 51 1 0.000076930 -0.000138108 0.000002167 52 1 -0.000011258 -0.000046880 0.000018888 53 1 0.002407089 -0.001213755 -0.001161331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407089 RMS 0.000334144 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12336 -0.00016 0.00026 0.00046 0.00072 Eigenvalues --- 0.00083 0.00099 0.00127 0.00157 0.00179 Eigenvalues --- 0.00183 0.00244 0.00271 0.00301 0.00384 Eigenvalues --- 0.00406 0.00483 0.00591 0.00659 0.00798 Eigenvalues --- 0.00844 0.00874 0.01201 0.01464 0.01472 Eigenvalues --- 0.01520 0.01867 0.01900 0.01942 0.02584 Eigenvalues --- 0.02645 0.02883 0.03047 0.03255 0.03382 Eigenvalues --- 0.03495 0.03765 0.03960 0.04347 0.04612 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06562 0.06751 0.06972 Eigenvalues --- 0.07288 0.07524 0.07809 0.08157 0.08666 Eigenvalues --- 0.08892 0.09357 0.09635 0.09795 0.10258 Eigenvalues --- 0.10307 0.10515 0.10601 0.10710 0.11136 Eigenvalues --- 0.11472 0.11811 0.11976 0.12363 0.12683 Eigenvalues --- 0.13096 0.13275 0.13755 0.14718 0.14957 Eigenvalues --- 0.15661 0.16400 0.17802 0.18424 0.18471 Eigenvalues --- 0.19418 0.19736 0.20734 0.20760 0.21149 Eigenvalues --- 0.21961 0.22381 0.23090 0.23520 0.24401 Eigenvalues --- 0.24812 0.26219 0.26865 0.30788 0.32574 Eigenvalues --- 0.33173 0.36522 0.37684 0.37958 0.42007 Eigenvalues --- 0.43988 0.45689 0.45932 0.49140 0.49685 Eigenvalues --- 0.50196 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61440 0.62899 0.63377 0.66656 Eigenvalues --- 0.68512 0.69091 0.72260 0.74558 0.75782 Eigenvalues --- 0.76204 0.78573 0.78833 0.79211 0.80688 Eigenvalues --- 0.80969 0.83281 0.83836 0.84699 0.85136 Eigenvalues --- 0.85416 0.85807 0.86853 0.87624 0.88603 Eigenvalues --- 0.89596 0.90117 0.91450 0.93386 0.94029 Eigenvalues --- 1.00723 1.02750 1.04022 1.10785 1.14089 Eigenvalues --- 1.28778 1.30660 1.33262 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71922 0.40968 -0.23354 -0.23179 -0.22186 Z38 Y39 Z35 Y35 Y40 1 -0.21027 -0.14556 -0.13232 0.12856 0.12569 RFO step: Lambda0=8.529167205D-07 Lambda=-2.43166150D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 TrRot= -0.000697 -0.000022 -0.000491 -1.221059 -0.000317 1.221143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46645 -0.00002 0.00000 0.00019 -0.00042 1.46603 Y1 2.67655 0.00002 0.00000 -0.01958 -0.02033 2.65622 Z1 -2.85875 -0.00001 0.00000 -0.01405 -0.01517 -2.87392 X2 2.96943 -0.00010 0.00000 0.00533 0.00442 2.97386 Y2 4.34174 0.00005 0.00000 -0.01547 -0.01566 4.32608 Z2 -1.38099 0.00002 0.00000 -0.02369 -0.02515 -1.40614 X3 -0.90330 0.00002 0.00000 0.00275 0.00200 -0.90130 Y3 2.21624 -0.00001 0.00000 -0.01018 -0.01065 2.20559 Z3 -1.25103 -0.00003 0.00000 -0.00751 -0.00876 -1.25978 X4 -0.42381 -0.00001 0.00000 0.01302 0.01192 -0.41189 Y4 3.53360 0.00000 0.00000 -0.00906 -0.00883 3.52477 Z4 1.00077 -0.00011 0.00000 -0.01035 -0.01193 0.98884 X5 -3.76477 -0.00001 0.00000 -0.00172 -0.00248 -3.76725 Y5 -0.73490 -0.00003 0.00000 -0.00076 -0.00076 -0.73566 Z5 1.14214 -0.00003 0.00000 -0.00062 -0.00130 1.14083 X6 -4.82778 -0.00005 0.00000 -0.00789 -0.00845 -4.83623 Y6 -3.16957 0.00000 0.00000 0.00202 0.00195 -3.16763 Z6 1.19300 -0.00002 0.00000 0.00331 0.00323 1.19623 X7 -5.96231 0.00001 0.00000 0.00093 0.00013 -5.96218 Y7 0.93472 -0.00001 0.00000 0.00504 0.00459 0.93932 Z7 0.26082 0.00002 0.00000 0.00512 0.00370 0.26452 X8 -7.23508 0.00005 0.00000 -0.00902 -0.00951 -7.24459 Y8 -0.72809 0.00000 0.00000 0.00803 0.00698 -0.72112 Z8 -1.40858 0.00003 0.00000 0.00955 0.00848 -1.40010 X9 -5.21807 0.00001 0.00000 0.00603 0.00516 -5.21290 Y9 3.38135 0.00000 0.00000 0.00232 0.00155 3.38291 Z9 -1.03538 0.00001 0.00000 0.00276 0.00069 -1.03468 X10 -3.01900 0.00002 0.00000 0.00168 0.00100 -3.01800 Y10 3.18153 -0.00006 0.00000 -0.00514 -0.00618 3.17535 Z10 -2.56489 0.00005 0.00000 -0.00291 -0.00467 -2.56956 X11 0.03398 -0.00005 0.00000 0.01151 0.01024 0.04422 Y11 7.80562 -0.00001 0.00000 -0.01193 -0.01216 7.79346 Z11 -0.69133 0.00004 0.00000 -0.01618 -0.01899 -0.71033 X12 2.83640 0.00010 0.00000 0.02383 0.02232 2.85872 Y12 6.14684 -0.00008 0.00000 -0.01037 -0.00934 6.13751 Z12 2.77193 0.00020 0.00000 -0.02608 -0.02809 2.74385 X13 1.35476 0.00003 0.00000 0.01362 0.01242 1.36719 Y13 5.49532 -0.00004 0.00000 -0.01210 -0.01189 5.48342 Z13 0.41719 0.00002 0.00000 -0.01917 -0.02115 0.39604 X14 -7.08831 -0.00002 0.00000 -0.01254 -0.01294 -7.10125 Y14 -3.17448 0.00001 0.00000 0.00794 0.00723 -3.16725 Z14 -0.32036 0.00001 0.00000 0.01021 0.00989 -0.31047 X15 -9.33189 -0.00003 0.00000 -0.00840 -0.00894 -9.34083 Y15 -3.66606 0.00002 0.00000 0.01464 0.01426 -3.65180 Z15 1.41331 0.00002 0.00000 0.01770 0.01728 1.43059 X16 -6.86158 0.00000 0.00000 -0.02409 -0.02410 -6.88568 Y16 -5.10078 0.00004 0.00000 0.00658 0.00526 -5.09551 Z16 -2.42322 0.00000 0.00000 0.01000 0.01027 -2.41294 X17 2.52758 -0.00004 0.00000 -0.00269 -0.00312 2.52446 Y17 0.94274 0.00000 0.00000 -0.02238 -0.02314 0.91960 Z17 -3.17914 -0.00005 0.00000 -0.00925 -0.00974 -3.18888 X18 0.92849 0.00000 0.00000 -0.00221 -0.00270 0.92579 Y18 3.52887 -0.00002 0.00000 -0.02625 -0.02758 3.50129 Z18 -4.65993 0.00003 0.00000 -0.01654 -0.01798 -4.67790 X19 -3.13141 -0.00011 0.00000 0.00445 0.00345 -3.12796 Y19 -0.20971 0.00002 0.00000 -0.00115 -0.00053 -0.21024 Z19 3.03229 -0.00010 0.00000 -0.00259 -0.00336 3.02893 X20 -7.18059 0.00004 0.00000 0.00696 0.00594 -7.17466 Y20 1.40444 -0.00002 0.00000 0.00957 0.00951 1.41395 Z20 1.87188 -0.00003 0.00000 0.00851 0.00682 1.87870 X21 -6.73562 0.00001 0.00000 0.00480 0.00402 -6.73160 Y21 3.98593 -0.00001 0.00000 0.00756 0.00629 3.99223 Z21 -2.28779 0.00001 0.00000 0.00658 0.00416 -2.28362 X22 -4.92916 -0.00001 0.00000 0.01463 0.01348 -4.91568 Y22 4.83203 0.00000 0.00000 0.00131 0.00100 4.83303 Z22 0.40788 0.00000 0.00000 0.00230 -0.00016 0.40772 X23 -1.31579 0.00008 0.00000 0.01734 0.01586 -1.29994 Y23 8.56182 -0.00004 0.00000 -0.00964 -0.00957 8.55224 Z23 0.67438 -0.00008 0.00000 -0.01191 -0.01509 0.65929 X24 -0.97768 0.00005 0.00000 0.00475 0.00370 -0.97397 Y24 7.32457 0.00001 0.00000 -0.01295 -0.01377 7.31080 Z24 -2.41922 0.00009 0.00000 -0.01172 -0.01450 -2.43372 X25 1.43788 -0.00005 0.00000 0.01090 0.00955 1.44742 Y25 9.25752 -0.00002 0.00000 -0.01335 -0.01359 9.24394 Z25 -1.11121 0.00002 0.00000 -0.02294 -0.02603 -1.13723 X26 1.57070 0.00019 0.00000 0.02933 0.02760 1.59829 Y26 6.94080 -0.00008 0.00000 -0.01526 -0.01390 6.92690 Z26 4.19367 -0.00019 0.00000 -0.01918 -0.02157 4.17210 X27 4.27216 -0.00012 0.00000 0.01775 0.01617 4.28833 Y27 7.55357 -0.00010 0.00000 -0.00624 -0.00523 7.54834 Z27 2.31074 0.00010 0.00000 -0.03119 -0.03346 2.27728 X28 3.76613 -0.00020 0.00000 0.03248 0.03102 3.79716 Y28 4.48552 0.00028 0.00000 -0.00784 -0.00649 4.47903 Z28 3.55949 -0.00019 0.00000 -0.03318 -0.03459 3.52490 X29 -9.10349 -0.00002 0.00000 -0.00999 -0.01049 -9.11397 Y29 -5.48843 0.00004 0.00000 0.01471 0.01463 -5.47380 Z29 2.35360 -0.00002 0.00000 0.01802 0.01817 2.37177 X30 -11.07960 0.00010 0.00000 -0.01192 -0.01234 -11.09195 Y30 -3.69823 -0.00001 0.00000 0.01839 0.01754 -3.68069 Z30 0.31624 0.00006 0.00000 0.02345 0.02285 0.33909 X31 -9.47247 0.00001 0.00000 -0.00006 -0.00089 -9.47336 Y31 -2.20061 -0.00008 0.00000 0.01559 0.01563 -2.18498 Z31 2.85923 -0.00009 0.00000 0.01732 0.01645 2.87568 X32 -6.69729 0.00000 0.00000 -0.02743 -0.02737 -6.72466 Y32 -6.99437 -0.00001 0.00000 0.00617 0.00511 -6.98926 Z32 -1.62041 0.00000 0.00000 0.00997 0.01083 -1.60958 X33 -5.18310 -0.00005 0.00000 -0.02581 -0.02573 -5.20883 Y33 -4.67750 0.00000 0.00000 0.00136 -0.00015 -4.67764 Z33 -3.53601 0.00002 0.00000 0.00533 0.00566 -3.53035 X34 -8.54046 0.00002 0.00000 -0.02724 -0.02712 -8.56758 Y34 -5.03693 0.00000 0.00000 0.01138 0.00956 -5.02737 Z34 -3.62188 0.00001 0.00000 0.01444 0.01452 -3.60736 X35 -1.62087 0.00025 0.00000 -0.01158 -0.01180 -1.63268 Y35 -1.96349 0.00001 0.00000 -0.00597 -0.00697 -1.97046 Z35 -2.80869 0.00040 0.00000 -0.00605 -0.00613 -2.81482 X36 3.76426 0.00036 0.00000 -0.01598 -0.01683 3.74743 Y36 -1.06272 0.00065 0.00000 -0.02843 -0.02746 -1.09018 Z36 2.22961 -0.00007 0.00000 0.01321 0.01345 2.24307 X37 3.51480 0.00024 0.00000 -0.01317 -0.01419 3.50060 Y37 0.96825 -0.00047 0.00000 -0.02953 -0.02857 0.93968 Z37 2.24512 -0.00005 0.00000 0.05374 0.05335 2.29847 X38 1.97594 -0.00215 0.00000 -0.02287 -0.02373 1.95221 Y38 -2.47745 0.00057 0.00000 -0.05372 -0.05257 -2.53002 Z38 3.42078 0.00121 0.00000 -0.01823 -0.01775 3.40303 X39 -1.53911 0.00008 0.00000 -0.00538 -0.00595 -1.54507 Y39 -0.56366 -0.00013 0.00000 -0.00753 -0.00789 -0.57155 Z39 -0.71211 -0.00005 0.00000 -0.00538 -0.00587 -0.71797 X40 0.52059 -0.00046 0.00000 -0.01113 -0.01162 0.50897 Y40 -2.18828 0.00024 0.00000 -0.01289 -0.01292 -2.20121 Z40 -0.18049 -0.00045 0.00000 -0.00814 -0.00792 -0.18841 X41 2.08975 -0.00032 0.00000 -0.03274 -0.03343 2.05632 Y41 -4.51620 0.00032 0.00000 -0.05625 -0.05506 -4.57126 Z41 3.54721 0.00002 0.00000 -0.06069 -0.05959 3.48762 X42 5.96025 -0.00035 0.00000 -0.01157 -0.01219 5.94806 Y42 -1.97925 0.00037 0.00000 -0.00008 0.00065 -1.97860 Z42 0.84204 0.00009 0.00000 0.00527 0.00601 0.84805 X43 7.33836 -0.00005 0.00000 -0.00217 -0.00279 7.33558 Y43 -0.23597 0.00001 0.00000 0.02405 0.02448 -0.21149 Z43 -0.59659 0.00010 0.00000 0.04309 0.04346 -0.55314 X44 6.72014 0.00012 0.00000 -0.00434 -0.00475 6.71539 Y44 -4.51467 -0.00002 0.00000 0.00361 0.00440 -4.51027 Z44 0.86389 0.00005 0.00000 -0.02565 -0.02407 0.83982 X45 9.41878 -0.00012 0.00000 0.01514 0.01474 9.43352 Y45 -1.00981 0.00008 0.00000 0.05135 0.05154 -0.95827 Z45 -1.99380 0.00000 0.00000 0.05144 0.05226 -1.94154 X46 6.73083 0.00007 0.00000 -0.00780 -0.00858 6.72224 Y46 1.72324 -0.00011 0.00000 0.02082 0.02119 1.74443 Z46 -0.63349 0.00003 0.00000 0.06567 0.06539 -0.56810 X47 8.80235 -0.00011 0.00000 0.01143 0.01123 8.81358 Y47 -5.28019 0.00022 0.00000 0.03099 0.03154 -5.24865 Z47 -0.52833 -0.00007 0.00000 -0.01873 -0.01670 -0.54503 X48 5.69540 0.00013 0.00000 -0.00953 -0.00994 5.68546 Y48 -5.89203 0.00002 0.00000 -0.01499 -0.01396 -5.90599 Z48 1.98109 -0.00010 0.00000 -0.05350 -0.05162 1.92947 X49 10.15327 0.00000 0.00000 0.02259 0.02240 10.17567 Y49 -3.53262 -0.00012 0.00000 0.05505 0.05530 -3.47732 Z49 -1.96208 0.00012 0.00000 0.02107 0.02272 -1.93936 X50 10.46415 -0.00002 0.00000 0.02475 0.02435 10.48850 Y50 0.35301 -0.00009 0.00000 0.06988 0.06984 0.42285 Z50 -3.10948 0.00009 0.00000 0.08310 0.08362 -3.02587 X51 9.37987 0.00008 0.00000 0.01755 0.01752 9.39739 Y51 -7.24421 -0.00014 0.00000 0.03372 0.03432 -7.20989 Z51 -0.49751 0.00000 0.00000 -0.04175 -0.03907 -0.53659 X52 11.77938 -0.00001 0.00000 0.03723 0.03721 11.81658 Y52 -4.14080 -0.00005 0.00000 0.07658 0.07665 -4.06415 Z52 -3.04901 0.00002 0.00000 0.02875 0.03076 -3.01826 X53 0.51819 0.00241 0.00000 0.00561 0.00456 0.52274 Y53 -1.55926 -0.00121 0.00000 -0.07722 -0.07584 -1.63510 Z53 4.53451 -0.00116 0.00000 0.01632 0.01638 4.55088 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.083619 0.001800 NO RMS Displacement 0.023766 0.001200 NO Predicted change in Energy=-7.011860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793730 1.399530 -1.372090 2 8 0 1.597392 2.270099 -0.586579 3 6 0 -0.459815 1.159380 -0.519586 4 8 0 -0.195889 1.843172 0.677525 5 6 0 -1.984746 -0.401533 0.735208 6 8 0 -2.558022 -1.685343 0.751206 7 6 0 -3.141292 0.496588 0.281833 8 8 0 -3.825712 -0.368585 -0.607867 9 6 0 -2.737603 1.794579 -0.392125 10 8 0 -1.577336 1.686549 -1.206336 11 6 0 0.058247 4.110067 -0.197650 12 6 0 1.543642 3.205505 1.619654 13 6 0 0.751474 2.877344 0.374211 14 6 0 -3.757139 -1.669536 -0.045168 15 6 0 -4.943146 -1.928749 0.874256 16 6 0 -3.649871 -2.678644 -1.168661 17 1 0 1.348258 0.479084 -1.548975 18 1 0 0.509854 1.858577 -2.321674 19 1 0 -1.644126 -0.136184 1.737004 20 1 0 -3.780826 0.742414 1.139135 21 1 0 -3.539789 2.128808 -1.048957 22 1 0 -2.575254 2.552811 0.379192 23 1 0 -0.650163 4.508040 0.531891 24 1 0 -0.482682 3.867602 -1.111903 25 1 0 0.805174 4.875586 -0.415906 26 1 0 0.879654 3.619080 2.380363 27 1 0 2.304404 3.950187 1.380175 28 1 0 2.035312 2.320589 2.023207 29 1 0 -4.828477 -2.898868 1.361897 30 1 0 -5.870264 -1.932383 0.297219 31 1 0 -5.008154 -1.160351 1.647259 32 1 0 -3.570317 -3.685742 -0.754325 33 1 0 -2.761632 -2.456472 -1.758234 34 1 0 -4.540099 -2.630567 -1.799638 35 8 0 -0.860496 -1.039244 -1.365728 36 6 0 1.991069 -0.618893 1.313488 37 1 0 1.866842 0.455642 1.354370 38 6 0 1.036998 -1.381696 1.919852 39 6 0 -0.808991 -0.311156 -0.248322 40 8 0 0.273018 -1.182894 0.021881 41 1 0 1.085715 -2.462599 1.953041 42 6 0 3.152280 -1.088000 0.569437 43 6 0 3.891547 -0.149385 -0.162563 44 6 0 3.550385 -2.429961 0.550476 45 6 0 4.998868 -0.543261 -0.902277 46 1 0 3.573120 0.887573 -0.159190 47 6 0 4.657865 -2.819408 -0.187312 48 1 0 3.001394 -3.171420 1.119584 49 6 0 5.383688 -1.878521 -0.915643 50 1 0 5.561069 0.190364 -1.468659 51 1 0 4.960648 -3.859051 -0.194149 52 1 0 6.249779 -2.188079 -1.490503 53 1 0 0.283790 -0.910170 2.532855 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2955345 0.1483000 0.1131282 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 2829.0844060409 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 = 2829.0342373059 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= 1.69D-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= 0.999997 -0.001657 0.000012 0.001747 Ang= -0.28 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= 32511792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3281 305. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2952 794. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12285156 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000045950 0.000043385 0.000018193 2 8 -0.000111087 0.000069810 -0.000072765 3 6 0.000001261 0.000028296 0.000025565 4 8 -0.000000397 0.000014011 -0.000108282 5 6 0.000009888 0.000034610 0.000030538 6 8 -0.000115706 -0.000007656 -0.000064238 7 6 0.000016471 -0.000025513 0.000019324 8 8 0.000048065 -0.000005365 0.000063220 9 6 0.000024702 0.000023103 -0.000028416 10 8 -0.000029276 0.000006046 0.000090052 11 6 -0.000003661 0.000017305 0.000017510 12 6 -0.000003271 -0.000011925 0.000053448 13 6 -0.000016898 -0.000035960 0.000001664 14 6 0.000000741 -0.000006192 -0.000001884 15 6 0.000017034 0.000017508 -0.000051261 16 6 -0.000034904 0.000047278 0.000014126 17 1 -0.000029737 0.000031312 0.000007410 18 1 0.000009390 -0.000005096 0.000054900 19 1 0.000005770 -0.000022794 -0.000070854 20 1 0.000043397 -0.000028560 -0.000075829 21 1 0.000052682 -0.000016714 0.000025073 22 1 -0.000017320 -0.000027852 -0.000047367 23 1 0.000045576 -0.000016374 -0.000042498 24 1 0.000030863 0.000006499 0.000050821 25 1 -0.000030473 -0.000015446 0.000016664 26 1 0.000076918 -0.000025196 -0.000068495 27 1 -0.000058531 -0.000049369 0.000037071 28 1 -0.000069673 0.000081332 -0.000065150 29 1 -0.000009932 0.000004998 -0.000012070 30 1 0.000065047 -0.000008834 0.000032074 31 1 0.000011101 -0.000035454 -0.000060818 32 1 -0.000013901 0.000021901 -0.000013950 33 1 -0.000067356 0.000014347 0.000036581 34 1 0.000057917 -0.000004517 0.000037176 35 8 -0.000164120 0.000092063 -0.000053760 36 6 -0.000859648 -0.000769719 0.000402960 37 1 -0.000119521 -0.000249217 0.000249912 38 6 0.002259303 0.000099828 -0.001315724 39 6 -0.000049343 -0.000045392 -0.000094139 40 8 0.000239304 0.000054276 0.000426561 41 1 0.000184224 0.000354283 -0.000045545 42 6 0.000166831 0.000670484 -0.000219721 43 6 0.000341289 -0.000407808 -0.000075918 44 6 0.000731680 -0.000778936 -0.000346793 45 6 -0.000690246 0.000851790 0.000276737 46 1 -0.000113559 0.000463888 -0.000075508 47 6 -0.000284317 0.000350896 0.000106550 48 1 0.000258272 -0.000003918 -0.000180381 49 6 0.000098686 -0.000873302 0.000125474 50 1 -0.000260516 -0.000012995 0.000190522 51 1 0.000139223 -0.000560162 0.000025620 52 1 -0.000435706 -0.000027767 0.000310540 53 1 -0.001300585 0.000678785 0.000445080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259303 RMS 0.000325860 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 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12337 -0.00005 0.00032 0.00046 0.00082 Eigenvalues --- 0.00091 0.00099 0.00128 0.00157 0.00179 Eigenvalues --- 0.00183 0.00244 0.00271 0.00301 0.00385 Eigenvalues --- 0.00406 0.00483 0.00591 0.00659 0.00811 Eigenvalues --- 0.00844 0.00878 0.01201 0.01464 0.01475 Eigenvalues --- 0.01520 0.01875 0.01903 0.01949 0.02584 Eigenvalues --- 0.02645 0.02888 0.03047 0.03256 0.03383 Eigenvalues --- 0.03495 0.03765 0.03960 0.04347 0.04612 Eigenvalues --- 0.04685 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06563 0.06751 0.06972 Eigenvalues --- 0.07288 0.07523 0.07810 0.08157 0.08666 Eigenvalues --- 0.08891 0.09358 0.09635 0.09795 0.10257 Eigenvalues --- 0.10310 0.10515 0.10602 0.10709 0.11136 Eigenvalues --- 0.11473 0.11810 0.11976 0.12366 0.12685 Eigenvalues --- 0.13097 0.13278 0.13755 0.14718 0.14957 Eigenvalues --- 0.15661 0.16403 0.17802 0.18423 0.18472 Eigenvalues --- 0.19418 0.19734 0.20734 0.20760 0.21149 Eigenvalues --- 0.21960 0.22380 0.23091 0.23520 0.24401 Eigenvalues --- 0.24813 0.26219 0.26864 0.30788 0.32578 Eigenvalues --- 0.33172 0.36522 0.37684 0.37958 0.42009 Eigenvalues --- 0.43987 0.45689 0.45932 0.49140 0.49687 Eigenvalues --- 0.50195 0.53128 0.55253 0.56895 0.58007 Eigenvalues --- 0.59939 0.61440 0.62899 0.63380 0.66656 Eigenvalues --- 0.68512 0.69091 0.72260 0.74558 0.75782 Eigenvalues --- 0.76204 0.78571 0.78829 0.79213 0.80684 Eigenvalues --- 0.80969 0.83284 0.83835 0.84698 0.85138 Eigenvalues --- 0.85416 0.85808 0.86852 0.87626 0.88603 Eigenvalues --- 0.89596 0.90116 0.91449 0.93386 0.94031 Eigenvalues --- 1.00728 1.02749 1.04021 1.10783 1.14091 Eigenvalues --- 1.28778 1.30661 1.33265 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71905 0.40948 -0.23390 -0.23149 -0.22208 Z38 Y39 Z35 Y35 Y40 1 -0.21055 -0.14573 -0.13243 0.12841 0.12538 RFO step: Lambda0=2.797717485D-07 Lambda=-1.39544659D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 TrRot= -0.000116 -0.000036 -0.000041 -0.968354 -0.000322 0.968374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46603 -0.00005 0.00000 -0.00090 -0.00054 1.46548 Y1 2.65622 0.00004 0.00000 -0.01684 -0.01762 2.63860 Z1 -2.87392 0.00002 0.00000 -0.01429 -0.01476 -2.88869 X2 2.97386 -0.00011 0.00000 0.00431 0.00437 2.97822 Y2 4.32608 0.00007 0.00000 -0.00989 -0.01025 4.31583 Z2 -1.40614 -0.00007 0.00000 -0.02757 -0.02821 -1.43435 X3 -0.90130 0.00000 0.00000 0.00509 0.00516 -0.89614 Y3 2.20559 0.00003 0.00000 -0.00991 -0.01030 2.19529 Z3 -1.25978 0.00003 0.00000 -0.00407 -0.00486 -1.26464 X4 -0.41189 0.00000 0.00000 0.01759 0.01722 -0.39467 Y4 3.52477 0.00001 0.00000 -0.01031 -0.01010 3.51468 Z4 0.98884 -0.00011 0.00000 -0.00678 -0.00783 0.98101 X5 -3.76725 0.00001 0.00000 -0.00110 -0.00141 -3.76866 Y5 -0.73566 0.00003 0.00000 -0.00310 -0.00291 -0.73857 Z5 1.14083 0.00003 0.00000 -0.00102 -0.00155 1.13928 X6 -4.83623 -0.00012 0.00000 -0.01010 -0.01037 -4.84660 Y6 -3.16763 -0.00001 0.00000 0.00053 0.00072 -3.16691 Z6 1.19623 -0.00006 0.00000 -0.00302 -0.00311 1.19312 X7 -5.96218 0.00002 0.00000 0.00300 0.00281 -5.95937 Y7 0.93932 -0.00003 0.00000 0.00636 0.00628 0.94559 Z7 0.26452 0.00002 0.00000 0.00621 0.00482 0.26934 X8 -7.24459 0.00005 0.00000 -0.00631 -0.00616 -7.25075 Y8 -0.72112 -0.00001 0.00000 0.01392 0.01337 -0.70775 Z8 -1.40010 0.00006 0.00000 0.00586 0.00468 -1.39542 X9 -5.21290 0.00002 0.00000 0.00908 0.00908 -5.20382 Y9 3.38291 0.00002 0.00000 0.00545 0.00504 3.38795 Z9 -1.03468 -0.00003 0.00000 0.00864 0.00675 -1.02794 X10 -3.01800 -0.00003 0.00000 0.00375 0.00404 -3.01396 Y10 3.17535 0.00001 0.00000 -0.00277 -0.00355 3.17180 Z10 -2.56956 0.00009 0.00000 0.00260 0.00117 -2.56839 X11 0.04422 0.00000 0.00000 0.01118 0.01104 0.05525 Y11 7.79346 0.00002 0.00000 -0.00854 -0.00877 7.78469 Z11 -0.71033 0.00002 0.00000 -0.00544 -0.00754 -0.71787 X12 2.85872 0.00000 0.00000 0.03175 0.03101 2.88973 Y12 6.13751 -0.00001 0.00000 -0.01498 -0.01423 6.12327 Z12 2.74385 0.00005 0.00000 -0.02466 -0.02580 2.71805 X13 1.36719 -0.00002 0.00000 0.01586 0.01557 1.38276 Y13 5.48342 -0.00004 0.00000 -0.01118 -0.01109 5.47233 Z13 0.39604 0.00000 0.00000 -0.01608 -0.01732 0.37872 X14 -7.10125 0.00000 0.00000 -0.01358 -0.01358 -7.11482 Y14 -3.16725 -0.00001 0.00000 0.01167 0.01141 -3.15585 Z14 -0.31047 0.00000 0.00000 0.00195 0.00145 -0.30902 X15 -9.34083 0.00002 0.00000 -0.01147 -0.01177 -9.35260 Y15 -3.65180 0.00002 0.00000 0.01789 0.01805 -3.63375 Z15 1.43059 -0.00005 0.00000 0.00606 0.00527 1.43587 X16 -6.88568 -0.00003 0.00000 -0.02589 -0.02546 -6.91114 Y16 -5.09551 0.00005 0.00000 0.01382 0.01301 -5.08250 Z16 -2.41294 0.00001 0.00000 -0.00140 -0.00135 -2.41430 X17 2.52446 -0.00003 0.00000 -0.00208 -0.00163 2.52283 Y17 0.91960 0.00003 0.00000 -0.01846 -0.01929 0.90030 Z17 -3.18888 0.00001 0.00000 -0.01021 -0.01003 -3.19891 X18 0.92579 0.00001 0.00000 -0.00727 -0.00659 0.91920 Y18 3.50129 -0.00001 0.00000 -0.02497 -0.02623 3.47506 Z18 -4.67790 0.00005 0.00000 -0.01627 -0.01706 -4.69497 X19 -3.12796 0.00001 0.00000 0.00398 0.00332 -3.12465 Y19 -0.21024 -0.00002 0.00000 -0.00760 -0.00690 -0.21714 Z19 3.02893 -0.00007 0.00000 -0.00144 -0.00199 3.02693 X20 -7.17466 0.00004 0.00000 0.00816 0.00767 -7.16699 Y20 1.41395 -0.00003 0.00000 0.00781 0.00813 1.42208 Z20 1.87870 -0.00008 0.00000 0.00956 0.00784 1.88654 X21 -6.73160 0.00005 0.00000 0.00836 0.00858 -6.72302 Y21 3.99223 -0.00002 0.00000 0.01393 0.01315 4.00538 Z21 -2.28362 0.00003 0.00000 0.01346 0.01112 -2.27250 X22 -4.91568 -0.00002 0.00000 0.01899 0.01870 -4.89698 Y22 4.83303 -0.00003 0.00000 0.00218 0.00216 4.83518 Z22 0.40772 -0.00005 0.00000 0.01005 0.00783 0.41555 X23 -1.29994 0.00005 0.00000 0.01956 0.01915 -1.28079 Y23 8.55224 -0.00002 0.00000 -0.00875 -0.00864 8.54361 Z23 0.65929 -0.00004 0.00000 0.00314 0.00059 0.65988 X24 -0.97397 0.00003 0.00000 0.00157 0.00175 -0.97222 Y24 7.31080 0.00001 0.00000 -0.00569 -0.00639 7.30441 Z24 -2.43372 0.00005 0.00000 -0.00061 -0.00277 -2.43649 X25 1.44742 -0.00003 0.00000 0.01009 0.01000 1.45742 Y25 9.24394 -0.00002 0.00000 -0.00932 -0.00963 9.23430 Z25 -1.13723 0.00002 0.00000 -0.01153 -0.01375 -1.15099 X26 1.59829 0.00008 0.00000 0.04051 0.03949 1.63778 Y26 6.92690 -0.00003 0.00000 -0.02309 -0.02199 6.90491 Z26 4.17210 -0.00007 0.00000 -0.01225 -0.01383 4.15827 X27 4.28833 -0.00006 0.00000 0.02450 0.02382 4.31216 Y27 7.54834 -0.00005 0.00000 -0.00976 -0.00911 7.53923 Z27 2.27728 0.00004 0.00000 -0.03055 -0.03181 2.24547 X28 3.79716 -0.00007 0.00000 0.04320 0.04236 3.83951 Y28 4.47903 0.00008 0.00000 -0.01481 -0.01384 4.46519 Z28 3.52490 -0.00007 0.00000 -0.03815 -0.03867 3.48623 X29 -9.11397 -0.00001 0.00000 -0.01599 -0.01644 -9.13041 Y29 -5.47380 0.00000 0.00000 0.01611 0.01653 -5.45727 Z29 2.37177 -0.00001 0.00000 0.00385 0.00359 2.37536 X30 -11.09195 0.00007 0.00000 -0.01368 -0.01378 -11.10573 Y30 -3.68069 -0.00001 0.00000 0.02504 0.02487 -3.65582 Z30 0.33909 0.00003 0.00000 0.00969 0.00859 0.34768 X31 -9.47336 0.00001 0.00000 -0.00337 -0.00397 -9.47733 Y31 -2.18498 -0.00004 0.00000 0.01700 0.01754 -2.16744 Z31 2.87568 -0.00006 0.00000 0.00758 0.00638 2.88207 X32 -6.72466 -0.00001 0.00000 -0.03197 -0.03166 -6.75631 Y32 -6.98926 0.00002 0.00000 0.01171 0.01111 -6.97815 Z32 -1.60958 -0.00001 0.00000 -0.00472 -0.00414 -1.61372 X33 -5.20883 -0.00007 0.00000 -0.02658 -0.02596 -5.23479 Y33 -4.67764 0.00001 0.00000 0.00866 0.00758 -4.67007 Z33 -3.53035 0.00004 0.00000 -0.00414 -0.00390 -3.53425 X34 -8.56758 0.00006 0.00000 -0.02799 -0.02735 -8.59493 Y34 -5.02737 0.00000 0.00000 0.02270 0.02153 -5.00584 Z34 -3.60736 0.00004 0.00000 0.00202 0.00173 -3.60563 X35 -1.63268 -0.00016 0.00000 -0.00922 -0.00879 -1.64146 Y35 -1.97046 0.00009 0.00000 -0.00467 -0.00549 -1.97595 Z35 -2.81482 -0.00005 0.00000 -0.00539 -0.00521 -2.82002 X36 3.74743 -0.00086 0.00000 -0.02244 -0.02295 3.72449 Y36 -1.09018 -0.00077 0.00000 -0.03473 -0.03410 -1.12428 Z36 2.24307 0.00040 0.00000 0.01352 0.01446 2.25752 X37 3.50060 -0.00012 0.00000 -0.04550 -0.04606 3.45454 Y37 0.93968 -0.00025 0.00000 -0.03738 -0.03672 0.90295 Z37 2.29847 0.00025 0.00000 0.03425 0.03460 2.33307 X38 1.95221 0.00226 0.00000 -0.01022 -0.01091 1.94131 Y38 -2.53002 0.00010 0.00000 -0.06094 -0.06003 -2.59005 Z38 3.40303 -0.00132 0.00000 -0.00697 -0.00597 3.39706 X39 -1.54507 -0.00005 0.00000 -0.00298 -0.00296 -1.54802 Y39 -0.57155 -0.00005 0.00000 -0.00864 -0.00890 -0.58046 Z39 -0.71797 -0.00009 0.00000 -0.00374 -0.00391 -0.72188 X40 0.50897 0.00024 0.00000 -0.00779 -0.00782 0.50115 Y40 -2.20121 0.00005 0.00000 -0.01923 -0.01931 -2.22052 Z40 -0.18841 0.00043 0.00000 -0.00800 -0.00736 -0.19577 X41 2.05632 0.00018 0.00000 0.01063 0.00997 2.06629 Y41 -4.57126 0.00035 0.00000 -0.06182 -0.06089 -4.63215 Z41 3.48762 -0.00005 0.00000 -0.02899 -0.02742 3.46019 X42 5.94806 0.00017 0.00000 -0.00642 -0.00665 5.94141 Y42 -1.97860 0.00067 0.00000 -0.00352 -0.00320 -1.98181 Z42 0.84805 -0.00022 0.00000 0.01572 0.01729 0.86534 X43 7.33558 0.00034 0.00000 -0.03519 -0.03521 7.30037 Y43 -0.21149 -0.00041 0.00000 0.01703 0.01700 -0.19450 Z43 -0.55314 -0.00008 0.00000 0.01355 0.01490 -0.53824 X44 6.71539 0.00073 0.00000 0.03392 0.03374 6.74913 Y44 -4.51027 -0.00078 0.00000 0.00566 0.00599 -4.50428 Z44 0.83982 -0.00035 0.00000 0.01896 0.02135 0.86117 X45 9.43352 -0.00069 0.00000 -0.02786 -0.02760 9.40591 Y45 -0.95827 0.00085 0.00000 0.04535 0.04499 -0.91328 Z45 -1.94154 0.00028 0.00000 0.01128 0.01320 -1.92834 X46 6.72224 -0.00011 0.00000 -0.06600 -0.06605 6.65619 Y46 1.74443 0.00046 0.00000 0.00963 0.00958 1.75401 Z46 -0.56810 -0.00008 0.00000 0.01031 0.01102 -0.55707 X47 8.81358 -0.00028 0.00000 0.04263 0.04272 8.85630 Y47 -5.24865 0.00035 0.00000 0.03409 0.03410 -5.21455 Z47 -0.54503 0.00011 0.00000 0.01812 0.02108 -0.52395 X48 5.68546 0.00026 0.00000 0.05877 0.05842 5.74388 Y48 -5.90599 0.00000 0.00000 -0.00978 -0.00918 -5.91518 Z48 1.92947 -0.00018 0.00000 0.02278 0.02536 1.95483 X49 10.17567 0.00010 0.00000 0.01135 0.01165 10.18732 Y49 -3.47732 -0.00087 0.00000 0.05401 0.05367 -3.42365 Z49 -1.93936 0.00013 0.00000 0.01344 0.01617 -1.92318 X50 10.48850 -0.00026 0.00000 -0.05205 -0.05163 10.43687 Y50 0.42285 -0.00001 0.00000 0.06120 0.06057 0.48342 Z50 -3.02587 0.00019 0.00000 0.00808 0.00981 -3.01605 X51 9.39739 0.00014 0.00000 0.07404 0.07416 9.47155 Y51 -7.20989 -0.00056 0.00000 0.04104 0.04106 -7.16882 Z51 -0.53659 0.00003 0.00000 0.02144 0.02504 -0.51155 X52 11.81658 -0.00044 0.00000 0.01696 0.01747 11.83405 Y52 -4.06415 -0.00003 0.00000 0.07633 0.07574 -3.98842 Z52 -3.01826 0.00031 0.00000 0.01155 0.01473 -3.00353 X53 0.52274 -0.00130 0.00000 -0.03908 -0.03999 0.48276 Y53 -1.63510 0.00068 0.00000 -0.08568 -0.08450 -1.71960 Z53 4.55088 0.00045 0.00000 -0.01117 -0.01066 4.54022 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.084502 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-4.328844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795453 1.395003 -1.374085 2 8 0 1.604349 2.264106 -0.592293 3 6 0 -0.454861 1.157501 -0.516351 4 8 0 -0.182018 1.835230 0.682108 5 6 0 -1.985704 -0.401854 0.734311 6 8 0 -2.566586 -1.682462 0.744069 7 6 0 -3.138321 0.505744 0.289514 8 8 0 -3.830142 -0.349969 -0.603611 9 6 0 -2.728955 1.805230 -0.377773 10 8 0 -1.572321 1.693881 -1.196470 11 6 0 0.073232 4.106298 -0.182620 12 6 0 1.568629 3.187169 1.619505 13 6 0 0.766534 2.868218 0.377753 14 6 0 -3.767972 -1.654640 -0.048711 15 6 0 -4.952809 -1.911962 0.872578 16 6 0 -3.670197 -2.657858 -1.178409 17 1 0 1.347182 0.473219 -1.553202 18 1 0 0.508582 1.854563 -2.322578 19 1 0 -1.641169 -0.144038 1.736766 20 1 0 -3.774003 0.749974 1.150087 21 1 0 -3.531159 2.148558 -1.029993 22 1 0 -2.559178 2.557941 0.397448 23 1 0 -0.629372 4.502455 0.553647 24 1 0 -0.473902 3.870542 -1.094976 25 1 0 0.821142 4.870734 -0.401257 26 1 0 0.910669 3.594478 2.388942 27 1 0 2.327080 3.934030 1.379703 28 1 0 2.064632 2.299557 2.011731 29 1 0 -4.842395 -2.885353 1.354733 30 1 0 -5.881444 -1.907248 0.298123 31 1 0 -5.011315 -1.147314 1.649757 32 1 0 -3.595857 -3.667992 -0.770289 33 1 0 -2.782240 -2.437811 -1.769086 34 1 0 -4.561799 -2.600367 -1.806703 35 8 0 -0.868559 -1.033672 -1.372446 36 6 0 1.978573 -0.647370 1.316467 37 1 0 1.844576 0.425787 1.373078 38 6 0 1.029533 -1.424432 1.909071 39 6 0 -0.811412 -0.312719 -0.251073 40 8 0 0.266230 -1.193589 0.012276 41 1 0 1.086869 -2.505954 1.925846 42 6 0 3.146862 -1.099389 0.571010 43 6 0 3.872609 -0.148232 -0.158341 44 6 0 3.563343 -2.437483 0.547697 45 6 0 4.982566 -0.526380 -0.901478 46 1 0 3.540165 0.885653 -0.151988 47 6 0 4.674199 -2.811169 -0.192739 48 1 0 3.026151 -3.188498 1.115811 49 6 0 5.385179 -1.858027 -0.919735 50 1 0 5.533301 0.216968 -1.466582 51 1 0 4.991307 -3.847931 -0.202517 52 1 0 6.253263 -2.155209 -1.497340 53 1 0 0.262403 -0.966835 2.522226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2965070 0.1481075 0.1131396 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 2829.0957877558 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 = 2829.0455854527 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= 1.69D-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= 0.999997 -0.002054 -0.000268 0.001121 Ang= -0.27 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32393388. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3269. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 3252 1912. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3269. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3251 1909. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12285973 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.000052206 0.000059230 0.000001454 2 8 -0.000283885 0.000136626 -0.000011730 3 6 0.000007796 0.000066202 -0.000006499 4 8 0.000033332 -0.000009283 -0.000172311 5 6 -0.000047383 0.000005211 0.000015314 6 8 -0.000067220 0.000076327 -0.000080110 7 6 0.000013664 -0.000069026 0.000015638 8 8 0.000072845 -0.000056406 0.000086097 9 6 0.000034277 0.000014299 -0.000013480 10 8 0.000004725 -0.000009324 0.000100585 11 6 -0.000005752 -0.000027112 0.000047167 12 6 -0.000077391 -0.000028581 0.000019276 13 6 0.000024021 -0.000005528 0.000015653 14 6 0.000031643 -0.000002835 -0.000031191 15 6 0.000020399 -0.000018344 -0.000012620 16 6 -0.000055304 0.000041664 0.000069305 17 1 -0.000046415 0.000047394 0.000006086 18 1 0.000025174 -0.000029299 0.000114496 19 1 -0.000000704 -0.000030698 -0.000056261 20 1 0.000034700 -0.000036044 -0.000058775 21 1 0.000085933 -0.000039933 0.000056502 22 1 -0.000014483 -0.000064317 -0.000073773 23 1 0.000086450 -0.000050252 -0.000077884 24 1 0.000039002 0.000005753 0.000084191 25 1 -0.000026069 -0.000012589 0.000017117 26 1 0.000114296 -0.000062351 -0.000124967 27 1 -0.000049697 -0.000012049 0.000021092 28 1 -0.000098284 0.000061545 -0.000078988 29 1 -0.000007635 0.000031010 -0.000022476 30 1 0.000025638 -0.000005259 0.000010249 31 1 0.000008200 -0.000030606 -0.000036397 32 1 -0.000020174 0.000090754 -0.000030990 33 1 -0.000030086 0.000019765 0.000002126 34 1 0.000075531 -0.000004077 0.000054531 35 8 0.000055073 -0.000077848 0.000038017 36 6 0.000048838 0.000115158 0.000114291 37 1 0.000138533 -0.000568100 0.000076378 38 6 -0.000676415 0.000106299 0.000412174 39 6 -0.000019402 0.000037449 0.000062809 40 8 -0.000086122 0.000079434 -0.000123095 41 1 -0.000044874 0.000730041 -0.000046319 42 6 0.000154319 -0.000147523 0.000008796 43 6 -0.000037477 -0.000166546 0.000063763 44 6 -0.000048566 0.000264755 -0.000046734 45 6 0.000025577 -0.000287582 0.000094413 46 1 0.000242213 -0.000418396 -0.000013624 47 6 0.000003110 0.000178083 -0.000014630 48 1 0.000096724 0.000239374 -0.000134126 49 6 -0.000259118 0.000206398 0.000113636 50 1 -0.000124508 -0.000216031 0.000134276 51 1 -0.000135753 0.000361533 -0.000004941 52 1 -0.000163002 0.000075908 0.000114263 53 1 0.000975912 -0.000564272 -0.000697774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975912 RMS 0.000172331 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12337 0.00014 0.00032 0.00046 0.00083 Eigenvalues --- 0.00097 0.00102 0.00128 0.00157 0.00179 Eigenvalues --- 0.00183 0.00244 0.00271 0.00301 0.00385 Eigenvalues --- 0.00407 0.00484 0.00592 0.00659 0.00814 Eigenvalues --- 0.00845 0.00879 0.01201 0.01464 0.01476 Eigenvalues --- 0.01520 0.01877 0.01903 0.01950 0.02584 Eigenvalues --- 0.02644 0.02889 0.03047 0.03256 0.03384 Eigenvalues --- 0.03495 0.03765 0.03960 0.04347 0.04612 Eigenvalues --- 0.04685 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05806 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06564 0.06751 0.06972 Eigenvalues --- 0.07288 0.07522 0.07811 0.08157 0.08666 Eigenvalues --- 0.08891 0.09358 0.09635 0.09795 0.10258 Eigenvalues --- 0.10312 0.10515 0.10602 0.10708 0.11136 Eigenvalues --- 0.11473 0.11810 0.11976 0.12368 0.12685 Eigenvalues --- 0.13098 0.13278 0.13756 0.14718 0.14956 Eigenvalues --- 0.15661 0.16405 0.17802 0.18422 0.18472 Eigenvalues --- 0.19417 0.19733 0.20734 0.20759 0.21149 Eigenvalues --- 0.21959 0.22380 0.23091 0.23520 0.24400 Eigenvalues --- 0.24813 0.26218 0.26862 0.30788 0.32578 Eigenvalues --- 0.33171 0.36522 0.37684 0.37956 0.42011 Eigenvalues --- 0.43986 0.45689 0.45932 0.49140 0.49688 Eigenvalues --- 0.50194 0.53128 0.55253 0.56895 0.58007 Eigenvalues --- 0.59939 0.61441 0.62899 0.63380 0.66656 Eigenvalues --- 0.68512 0.69092 0.72260 0.74558 0.75782 Eigenvalues --- 0.76204 0.78569 0.78832 0.79213 0.80684 Eigenvalues --- 0.80971 0.83285 0.83835 0.84698 0.85138 Eigenvalues --- 0.85417 0.85809 0.86852 0.87627 0.88602 Eigenvalues --- 0.89596 0.90115 0.91447 0.93385 0.94029 Eigenvalues --- 1.00728 1.02749 1.04020 1.10781 1.14092 Eigenvalues --- 1.28778 1.30661 1.33267 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71918 0.40961 -0.23367 -0.23168 -0.22196 Z38 Y39 Z35 Y35 Y40 1 -0.21043 -0.14564 -0.13231 0.12841 0.12562 RFO step: Lambda0=1.325604274D-07 Lambda=-3.46120180D-05. Linear search not attempted -- option 19 set. TrRot= 0.000069 0.000207 -0.000159 -1.094192 -0.000193 1.094237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46548 -0.00005 0.00000 -0.00738 -0.00718 1.45831 Y1 2.63860 0.00006 0.00000 0.00249 0.00227 2.64087 Z1 -2.88869 0.00000 0.00000 -0.00971 -0.01020 -2.89888 X2 2.97822 -0.00028 0.00000 -0.00701 -0.00701 2.97121 Y2 4.31583 0.00014 0.00000 0.00823 0.00832 4.32415 Z2 -1.43435 -0.00001 0.00000 -0.01698 -0.01761 -1.45196 X3 -0.89614 0.00001 0.00000 -0.00242 -0.00234 -0.89848 Y3 2.19529 0.00007 0.00000 0.00052 0.00047 2.19576 Z3 -1.26464 -0.00001 0.00000 -0.00332 -0.00393 -1.26858 X4 -0.39467 0.00003 0.00000 0.00389 0.00371 -0.39096 Y4 3.51468 -0.00001 0.00000 -0.00152 -0.00117 3.51351 Z4 0.98101 -0.00017 0.00000 -0.00385 -0.00464 0.97637 X5 -3.76866 -0.00005 0.00000 0.00314 0.00315 -3.76552 Y5 -0.73857 0.00001 0.00000 -0.00441 -0.00418 -0.74275 Z5 1.13928 0.00002 0.00000 -0.00115 -0.00152 1.13776 X6 -4.84660 -0.00007 0.00000 0.00323 0.00334 -4.84326 Y6 -3.16691 0.00008 0.00000 -0.00452 -0.00433 -3.17124 Z6 1.19312 -0.00008 0.00000 -0.00557 -0.00561 1.18751 X7 -5.95937 0.00001 0.00000 0.00135 0.00135 -5.95801 Y7 0.94559 -0.00007 0.00000 -0.00188 -0.00190 0.94370 Z7 0.26934 0.00002 0.00000 0.00831 0.00746 0.27680 X8 -7.25075 0.00007 0.00000 -0.00329 -0.00307 -7.25381 Y8 -0.70775 -0.00006 0.00000 0.00278 0.00242 -0.70533 Z8 -1.39542 0.00009 0.00000 0.00739 0.00671 -1.38871 X9 -5.20382 0.00003 0.00000 -0.00155 -0.00154 -5.20536 Y9 3.38795 0.00001 0.00000 0.00020 0.00000 3.38795 Z9 -1.02794 -0.00001 0.00000 0.01103 0.00983 -1.01811 X10 -3.01396 0.00000 0.00000 -0.00660 -0.00645 -3.02041 Y10 3.17180 -0.00001 0.00000 0.00146 0.00109 3.17289 Z10 -2.56839 0.00010 0.00000 0.00377 0.00281 -2.56558 X11 0.05525 -0.00001 0.00000 -0.01068 -0.01090 0.04436 Y11 7.78469 -0.00003 0.00000 0.00133 0.00141 7.78610 Z11 -0.71787 0.00005 0.00000 -0.00072 -0.00220 -0.72007 X12 2.88973 -0.00008 0.00000 0.00668 0.00624 2.89597 Y12 6.12327 -0.00003 0.00000 0.00193 0.00273 6.12600 Z12 2.71805 0.00002 0.00000 -0.01458 -0.01554 2.70251 X13 1.38276 0.00002 0.00000 -0.00194 -0.00215 1.38061 Y13 5.47233 -0.00001 0.00000 0.00223 0.00257 5.47490 Z13 0.37872 0.00002 0.00000 -0.00905 -0.01002 0.36870 X14 -7.11482 0.00003 0.00000 -0.00080 -0.00056 -7.11539 Y14 -3.15585 0.00000 0.00000 0.00010 -0.00007 -3.15591 Z14 -0.30902 -0.00003 0.00000 0.00043 0.00019 -0.30884 X15 -9.35260 0.00002 0.00000 0.00373 0.00384 -9.34877 Y15 -3.63375 -0.00002 0.00000 -0.00436 -0.00433 -3.63808 Z15 1.43587 -0.00001 0.00000 0.00513 0.00477 1.44063 X16 -6.91114 -0.00006 0.00000 -0.00697 -0.00646 -6.91760 Y16 -5.08250 0.00004 0.00000 0.00670 0.00618 -5.07632 Z16 -2.41430 0.00007 0.00000 -0.00613 -0.00603 -2.42033 X17 2.52283 -0.00005 0.00000 -0.00502 -0.00471 2.51812 Y17 0.90030 0.00005 0.00000 0.00403 0.00380 0.90411 Z17 -3.19891 0.00001 0.00000 -0.00881 -0.00890 -3.20781 X18 0.91920 0.00003 0.00000 -0.01347 -0.01314 0.90606 Y18 3.47506 -0.00003 0.00000 -0.00203 -0.00258 3.47247 Z18 -4.69497 0.00011 0.00000 -0.00983 -0.01050 -4.70547 X19 -3.12465 0.00000 0.00000 0.00709 0.00690 -3.11775 Y19 -0.21714 -0.00003 0.00000 -0.00993 -0.00934 -0.22648 Z19 3.02693 -0.00006 0.00000 -0.00080 -0.00120 3.02574 X20 -7.16699 0.00003 0.00000 0.00553 0.00537 -7.16162 Y20 1.42208 -0.00004 0.00000 -0.00520 -0.00499 1.41709 Z20 1.88654 -0.00006 0.00000 0.01250 0.01146 1.89800 X21 -6.72302 0.00009 0.00000 -0.00513 -0.00504 -6.72806 Y21 4.00538 -0.00004 0.00000 0.00295 0.00247 4.00785 Z21 -2.27250 0.00006 0.00000 0.01673 0.01529 -2.25720 X22 -4.89698 -0.00001 0.00000 0.00329 0.00310 -4.89388 Y22 4.83518 -0.00006 0.00000 -0.00254 -0.00248 4.83270 Z22 0.41555 -0.00007 0.00000 0.01272 0.01130 0.42685 X23 -1.28079 0.00009 0.00000 -0.00753 -0.00791 -1.28870 Y23 8.54361 -0.00005 0.00000 -0.00365 -0.00339 8.54022 Z23 0.65988 -0.00008 0.00000 0.00510 0.00337 0.66324 X24 -0.97222 0.00004 0.00000 -0.01549 -0.01554 -0.98776 Y24 7.30441 0.00001 0.00000 0.00184 0.00158 7.30599 Z24 -2.43649 0.00008 0.00000 0.00206 0.00057 -2.43592 X25 1.45742 -0.00003 0.00000 -0.01517 -0.01542 1.44201 Y25 9.23430 -0.00001 0.00000 0.00491 0.00498 9.23928 Z25 -1.15099 0.00002 0.00000 -0.00340 -0.00501 -1.15600 X26 1.63778 0.00011 0.00000 0.01153 0.01092 1.64870 Y26 6.90491 -0.00006 0.00000 -0.00199 -0.00099 6.90392 Z26 4.15827 -0.00012 0.00000 -0.00822 -0.00942 4.14885 X27 4.31216 -0.00005 0.00000 0.00248 0.00201 4.31417 Y27 7.53923 -0.00001 0.00000 0.00487 0.00566 7.54489 Z27 2.24547 0.00002 0.00000 -0.01923 -0.02030 2.22517 X28 3.83951 -0.00010 0.00000 0.01277 0.01233 3.85185 Y28 4.46519 0.00006 0.00000 0.00242 0.00339 4.46859 Z28 3.48623 -0.00008 0.00000 -0.02069 -0.02128 3.46495 X29 -9.13041 -0.00001 0.00000 0.00572 0.00582 -9.12458 Y29 -5.45727 0.00003 0.00000 -0.00742 -0.00722 -5.46449 Z29 2.37536 -0.00002 0.00000 -0.00101 -0.00104 2.37432 X30 -11.10573 0.00003 0.00000 0.00063 0.00084 -11.10489 Y30 -3.65582 -0.00001 0.00000 -0.00017 -0.00040 -3.65622 Z30 0.34768 0.00001 0.00000 0.00955 0.00903 0.35671 X31 -9.47733 0.00001 0.00000 0.00809 0.00801 -9.46933 Y31 -2.16744 -0.00003 0.00000 -0.00864 -0.00837 -2.17580 Z31 2.88207 -0.00004 0.00000 0.01022 0.00960 2.89166 X32 -6.75631 -0.00002 0.00000 -0.00436 -0.00384 -6.76015 Y32 -6.97815 0.00009 0.00000 0.00427 0.00389 -6.97426 Z32 -1.61372 -0.00003 0.00000 -0.01263 -0.01219 -1.62592 X33 -5.23479 -0.00003 0.00000 -0.01052 -0.00992 -5.24472 Y33 -4.67007 0.00002 0.00000 0.01043 0.00980 -4.66027 Z33 -3.53425 0.00000 0.00000 -0.01028 -0.01010 -3.54435 X34 -8.59493 0.00008 0.00000 -0.01063 -0.01002 -8.60495 Y34 -5.00584 0.00000 0.00000 0.01058 0.00978 -4.99606 Z34 -3.60563 0.00005 0.00000 -0.00090 -0.00097 -3.60660 X35 -1.64146 0.00006 0.00000 0.00018 0.00058 -1.64088 Y35 -1.97595 -0.00008 0.00000 0.00114 0.00079 -1.97515 Z35 -2.82002 0.00004 0.00000 -0.00522 -0.00519 -2.82521 X36 3.72449 0.00005 0.00000 0.00644 0.00636 3.73085 Y36 -1.12428 0.00012 0.00000 -0.00143 -0.00067 -1.12495 Z36 2.25752 0.00011 0.00000 0.00544 0.00580 2.26332 X37 3.45454 0.00014 0.00000 0.01481 0.01463 3.46917 Y37 0.90295 -0.00057 0.00000 -0.00246 -0.00169 0.90126 Z37 2.33307 0.00008 0.00000 0.01787 0.01786 2.35094 X38 1.94131 -0.00068 0.00000 -0.00649 -0.00661 1.93470 Y38 -2.59005 0.00011 0.00000 -0.00354 -0.00266 -2.59271 Z38 3.39706 0.00041 0.00000 -0.01192 -0.01147 3.38559 X39 -1.54802 -0.00002 0.00000 0.00039 0.00055 -1.54747 Y39 -0.58046 0.00004 0.00000 -0.00005 -0.00003 -0.58049 Z39 -0.72188 0.00006 0.00000 -0.00430 -0.00450 -0.72638 X40 0.50115 -0.00009 0.00000 0.00283 0.00302 0.50416 Y40 -2.22052 0.00008 0.00000 0.00372 0.00391 -2.21661 Z40 -0.19577 -0.00012 0.00000 -0.00643 -0.00616 -0.20193 X41 2.06629 -0.00004 0.00000 -0.01539 -0.01541 2.05088 Y41 -4.63215 0.00073 0.00000 -0.00224 -0.00135 -4.63350 Z41 3.46019 -0.00005 0.00000 -0.02341 -0.02259 3.43760 X42 5.94141 0.00015 0.00000 0.00596 0.00604 5.94745 Y42 -1.98181 -0.00015 0.00000 0.00001 0.00063 -1.98117 Z42 0.86534 0.00001 0.00000 0.00790 0.00861 0.87395 X43 7.30037 -0.00004 0.00000 0.01540 0.01552 7.31589 Y43 -0.19450 -0.00017 0.00000 -0.00055 -0.00010 -0.19459 Z43 -0.53824 0.00006 0.00000 0.01817 0.01869 -0.51954 X44 6.74913 -0.00005 0.00000 -0.00429 -0.00409 6.74504 Y44 -4.50428 0.00026 0.00000 -0.00037 0.00029 -4.50399 Z44 0.86117 -0.00005 0.00000 0.00020 0.00141 0.86258 X45 9.40591 0.00003 0.00000 0.01400 0.01428 9.42019 Y45 -0.91328 -0.00029 0.00000 -0.00187 -0.00156 -0.91484 Z45 -1.92834 0.00009 0.00000 0.01949 0.02032 -1.90801 X46 6.65619 0.00024 0.00000 0.02502 0.02506 6.68125 Y46 1.75401 -0.00042 0.00000 0.00011 0.00052 1.75453 Z46 -0.55707 -0.00001 0.00000 0.02381 0.02394 -0.53314 X47 8.85630 0.00000 0.00000 -0.00610 -0.00575 8.85055 Y47 -5.21455 0.00018 0.00000 -0.00174 -0.00122 -5.21577 Z47 -0.52395 -0.00001 0.00000 0.00124 0.00275 -0.52120 X48 5.74388 0.00010 0.00000 -0.01132 -0.01116 5.73272 Y48 -5.91518 0.00024 0.00000 0.00112 0.00192 -5.91326 Z48 1.95483 -0.00013 0.00000 -0.00618 -0.00482 1.95001 X49 10.18732 -0.00026 0.00000 0.00250 0.00289 10.19021 Y49 -3.42365 0.00021 0.00000 -0.00247 -0.00213 -3.42578 Z49 -1.92318 0.00011 0.00000 0.01040 0.01173 -1.91146 X50 10.43687 -0.00012 0.00000 0.02103 0.02135 10.45821 Y50 0.48342 -0.00022 0.00000 -0.00255 -0.00238 0.48104 Z50 -3.01605 0.00013 0.00000 0.02687 0.02755 -2.98850 X51 9.47155 -0.00014 0.00000 -0.01488 -0.01444 9.45711 Y51 -7.16882 0.00036 0.00000 -0.00214 -0.00160 -7.17042 Z51 -0.51155 0.00000 0.00000 -0.00545 -0.00355 -0.51509 X52 11.83405 -0.00016 0.00000 0.00083 0.00135 11.83540 Y52 -3.98842 0.00008 0.00000 -0.00349 -0.00326 -3.99167 Z52 -3.00353 0.00011 0.00000 0.01068 0.01225 -2.99128 X53 0.48276 0.00098 0.00000 0.00234 0.00209 0.48485 Y53 -1.71960 -0.00056 0.00000 -0.00753 -0.00652 -1.72612 Z53 4.54022 -0.00070 0.00000 -0.00697 -0.00679 4.53342 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.027552 0.001800 NO RMS Displacement 0.008701 0.001200 NO Predicted change in Energy=-1.737434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790783 1.397679 -1.378167 2 8 0 1.600009 2.269356 -0.599711 3 6 0 -0.456557 1.158086 -0.516825 4 8 0 -0.180080 1.833731 0.681813 5 6 0 -1.983731 -0.405282 0.734140 6 8 0 -2.564328 -1.686027 0.740668 7 6 0 -3.137606 0.503747 0.295572 8 8 0 -3.832028 -0.348833 -0.598487 9 6 0 -2.730246 1.804976 -0.369284 10 8 0 -1.576561 1.695295 -1.192315 11 6 0 0.066744 4.107133 -0.179354 12 6 0 1.572137 3.187094 1.614091 13 6 0 0.765098 2.869214 0.375294 14 6 0 -3.768114 -1.655337 -0.048437 15 6 0 -4.950187 -1.916093 0.875499 16 6 0 -3.673802 -2.653989 -1.182444 17 1 0 1.343874 0.476950 -1.557787 18 1 0 0.500246 1.855637 -2.326254 19 1 0 -1.636820 -0.151205 1.736829 20 1 0 -3.770823 0.745308 1.158765 21 1 0 -3.534625 2.150138 -1.017875 22 1 0 -2.557782 2.555565 0.407387 23 1 0 -0.634021 4.499828 0.560539 24 1 0 -0.483216 3.872327 -1.090235 25 1 0 0.812069 4.873832 -0.398983 26 1 0 0.916929 3.591472 2.387442 27 1 0 2.328145 3.935920 1.372230 28 1 0 2.071665 2.299524 2.002140 29 1 0 -4.838386 -2.891454 1.353499 30 1 0 -5.880647 -1.908866 0.303758 31 1 0 -5.006261 -1.154452 1.656009 32 1 0 -3.597763 -3.665703 -0.778683 33 1 0 -2.787963 -2.431242 -1.775407 34 1 0 -4.567554 -2.594102 -1.807563 35 8 0 -0.868777 -1.032091 -1.375665 36 6 0 1.982566 -0.649054 1.318168 37 1 0 1.852821 0.423346 1.382313 38 6 0 1.027012 -1.427713 1.901254 39 6 0 -0.811255 -0.312732 -0.253216 40 8 0 0.267954 -1.191627 0.007893 41 1 0 1.079844 -2.508414 1.911022 42 6 0 3.150425 -1.099469 0.573218 43 6 0 3.880733 -0.147970 -0.150153 44 6 0 3.561715 -2.437553 0.544536 45 6 0 4.989748 -0.525974 -0.893327 46 1 0 3.553200 0.886103 -0.139814 47 6 0 4.671409 -2.811121 -0.196082 48 1 0 3.021143 -3.188286 1.108842 49 6 0 5.386505 -1.857721 -0.917680 50 1 0 5.543868 0.217509 -1.454098 51 1 0 4.984051 -3.847935 -0.210398 52 1 0 6.253552 -2.154778 -1.495713 53 1 0 0.264680 -0.972978 2.517655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2964874 0.1480540 0.1130722 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 2828.8612929414 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 = 2828.8111241479 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= 1.68D-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 -0.000354 -0.000154 -0.000113 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= 32314572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3258. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2136 630. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3258. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3248 1912. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286720 A.U. after 11 cycles NFock= 11 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 -0.000073777 0.000063264 0.000012878 2 8 -0.000181790 0.000028399 0.000087084 3 6 -0.000016536 0.000062809 -0.000001307 4 8 0.000097056 0.000046870 -0.000173080 5 6 -0.000044230 0.000079708 0.000038454 6 8 -0.000111911 0.000047944 -0.000103177 7 6 0.000006292 -0.000056183 0.000015085 8 8 0.000089880 -0.000042447 0.000129679 9 6 0.000036665 0.000037761 -0.000046200 10 8 -0.000023163 0.000010764 0.000122019 11 6 0.000013282 -0.000019388 0.000079373 12 6 -0.000042954 0.000007411 0.000034612 13 6 0.000026407 -0.000005297 0.000040016 14 6 0.000041608 -0.000017464 -0.000042656 15 6 -0.000033782 -0.000007032 -0.000000469 16 6 -0.000063234 0.000036092 0.000039342 17 1 0.000019873 -0.000029554 0.000011650 18 1 0.000014612 -0.000012653 0.000074226 19 1 -0.000054362 -0.000010148 -0.000117945 20 1 0.000043502 -0.000039028 -0.000082950 21 1 0.000089513 -0.000033987 0.000067043 22 1 -0.000000022 -0.000055404 -0.000081385 23 1 0.000096121 -0.000037811 -0.000083196 24 1 0.000045090 -0.000002628 0.000083047 25 1 -0.000031650 -0.000014577 0.000027939 26 1 0.000130798 -0.000055070 -0.000126829 27 1 -0.000093225 -0.000056110 0.000060137 28 1 -0.000113898 0.000141756 -0.000106793 29 1 -0.000028752 0.000070165 -0.000046592 30 1 0.000098799 -0.000018568 0.000068243 31 1 0.000024110 -0.000090889 -0.000110462 32 1 -0.000018894 0.000059088 -0.000035876 33 1 -0.000041554 0.000016754 0.000049862 34 1 0.000102313 -0.000017808 0.000087486 35 8 -0.000164956 0.000023535 -0.000134150 36 6 -0.000971773 -0.000755814 0.000551487 37 1 -0.000143565 0.000033333 0.000149390 38 6 0.001403214 0.000613802 -0.000959277 39 6 -0.000043123 0.000023137 -0.000050609 40 8 0.000283432 -0.000036137 0.000377066 41 1 0.000154259 -0.000006704 -0.000049057 42 6 -0.000197571 0.000337908 0.000045835 43 6 -0.000172939 -0.000051753 0.000144531 44 6 -0.000005128 -0.000345158 0.000048145 45 6 -0.000030170 0.000420125 -0.000079215 46 1 -0.000218487 0.000420959 -0.000020389 47 6 0.000147973 0.000030074 -0.000116259 48 1 0.000005830 -0.000077713 -0.000012454 49 6 0.000104516 -0.000503422 0.000050796 50 1 -0.000016026 0.000038293 0.000008995 51 1 0.000170595 -0.000422485 -0.000025744 52 1 0.000185301 -0.000157104 -0.000083958 53 1 -0.000493572 0.000328387 0.000185609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403214 RMS 0.000218666 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12340 -0.00008 0.00027 0.00048 0.00082 Eigenvalues --- 0.00095 0.00109 0.00132 0.00157 0.00179 Eigenvalues --- 0.00186 0.00246 0.00272 0.00303 0.00388 Eigenvalues --- 0.00450 0.00490 0.00592 0.00659 0.00821 Eigenvalues --- 0.00847 0.00884 0.01201 0.01465 0.01476 Eigenvalues --- 0.01520 0.01882 0.01905 0.01958 0.02585 Eigenvalues --- 0.02644 0.02895 0.03048 0.03257 0.03384 Eigenvalues --- 0.03495 0.03765 0.03960 0.04346 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05457 Eigenvalues --- 0.05497 0.05623 0.05809 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06564 0.06750 0.06972 Eigenvalues --- 0.07288 0.07524 0.07811 0.08157 0.08666 Eigenvalues --- 0.08891 0.09358 0.09635 0.09795 0.10258 Eigenvalues --- 0.10320 0.10515 0.10602 0.10708 0.11137 Eigenvalues --- 0.11473 0.11810 0.11976 0.12376 0.12685 Eigenvalues --- 0.13099 0.13285 0.13756 0.14718 0.14956 Eigenvalues --- 0.15660 0.16413 0.17802 0.18438 0.18475 Eigenvalues --- 0.19413 0.19733 0.20734 0.20759 0.21149 Eigenvalues --- 0.21958 0.22380 0.23092 0.23520 0.24399 Eigenvalues --- 0.24813 0.26218 0.26861 0.30788 0.32575 Eigenvalues --- 0.33171 0.36522 0.37683 0.37955 0.42010 Eigenvalues --- 0.43985 0.45689 0.45930 0.49141 0.49687 Eigenvalues --- 0.50193 0.53127 0.55253 0.56895 0.58007 Eigenvalues --- 0.59939 0.61441 0.62899 0.63385 0.66656 Eigenvalues --- 0.68512 0.69092 0.72260 0.74558 0.75782 Eigenvalues --- 0.76204 0.78568 0.78832 0.79214 0.80683 Eigenvalues --- 0.80971 0.83286 0.83834 0.84697 0.85139 Eigenvalues --- 0.85417 0.85809 0.86851 0.87629 0.88601 Eigenvalues --- 0.89596 0.90114 0.91447 0.93385 0.94032 Eigenvalues --- 1.00730 1.02749 1.04020 1.10781 1.14093 Eigenvalues --- 1.28781 1.30661 1.33282 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71863 0.40972 -0.23402 -0.23117 -0.22206 Z38 Y39 Z35 Y35 Y40 1 -0.21128 -0.14570 -0.13273 0.12845 0.12570 RFO step: Lambda0=3.637890869D-07 Lambda=-9.45347369D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.147 TrRot= -0.000667 0.000241 -0.000641 -1.120633 -0.000354 1.120640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45831 -0.00007 0.00000 -0.00863 -0.00887 1.44944 Y1 2.64087 0.00006 0.00000 -0.01098 -0.01166 2.62921 Z1 -2.89888 0.00001 0.00000 -0.02131 -0.02256 -2.92145 X2 2.97121 -0.00018 0.00000 -0.00231 -0.00278 2.96843 Y2 4.32415 0.00003 0.00000 -0.00363 -0.00384 4.32031 Z2 -1.45196 0.00009 0.00000 -0.03661 -0.03818 -1.49014 X3 -0.89848 -0.00002 0.00000 0.00029 -0.00020 -0.89868 Y3 2.19576 0.00006 0.00000 -0.00562 -0.00579 2.18997 Z3 -1.26858 0.00000 0.00000 -0.00766 -0.00914 -1.27771 X4 -0.39096 0.00010 0.00000 0.01673 0.01589 -0.37507 Y4 3.51351 0.00005 0.00000 -0.00764 -0.00710 3.50642 Z4 0.97637 -0.00017 0.00000 -0.01063 -0.01245 0.96392 X5 -3.76552 -0.00004 0.00000 0.00007 -0.00077 -3.76629 Y5 -0.74275 0.00008 0.00000 -0.00193 -0.00135 -0.74410 Z5 1.13776 0.00004 0.00000 -0.00124 -0.00223 1.13553 X6 -4.84326 -0.00011 0.00000 -0.00602 -0.00685 -4.85011 Y6 -3.17124 0.00005 0.00000 0.00092 0.00151 -3.16973 Z6 1.18751 -0.00010 0.00000 -0.00206 -0.00244 1.18507 X7 -5.95801 0.00001 0.00000 0.00142 0.00071 -5.95731 Y7 0.94370 -0.00006 0.00000 0.00534 0.00563 0.94932 Z7 0.27680 0.00002 0.00000 0.01164 0.00978 0.28659 X8 -7.25381 0.00009 0.00000 -0.00959 -0.01004 -7.26385 Y8 -0.70533 -0.00004 0.00000 0.01268 0.01243 -0.69290 Z8 -1.38871 0.00013 0.00000 0.01346 0.01192 -1.37679 X9 -5.20536 0.00004 0.00000 0.00400 0.00347 -5.20190 Y9 3.38795 0.00004 0.00000 0.00584 0.00573 3.39368 Z9 -1.01811 -0.00005 0.00000 0.01460 0.01208 -1.00603 X10 -3.02041 -0.00002 0.00000 -0.00416 -0.00446 -3.02487 Y10 3.17289 0.00001 0.00000 0.00141 0.00082 3.17370 Z10 -2.56558 0.00012 0.00000 0.00428 0.00217 -2.56342 X11 0.04436 0.00001 0.00000 0.00469 0.00408 0.04844 Y11 7.78610 -0.00002 0.00000 -0.00459 -0.00458 7.78153 Z11 -0.72007 0.00008 0.00000 -0.00614 -0.00925 -0.72932 X12 2.89597 -0.00004 0.00000 0.03250 0.03137 2.92735 Y12 6.12600 0.00001 0.00000 -0.01198 -0.01087 6.11513 Z12 2.70251 0.00003 0.00000 -0.03348 -0.03561 2.66690 X13 1.38061 0.00003 0.00000 0.01262 0.01186 1.39247 Y13 5.47490 -0.00001 0.00000 -0.00717 -0.00681 5.46809 Z13 0.36870 0.00004 0.00000 -0.02177 -0.02394 0.34476 X14 -7.11539 0.00004 0.00000 -0.01189 -0.01249 -7.12787 Y14 -3.15591 -0.00002 0.00000 0.01012 0.01022 -3.14570 Z14 -0.30884 -0.00004 0.00000 0.00749 0.00675 -0.30208 X15 -9.34877 -0.00003 0.00000 -0.00558 -0.00645 -9.35521 Y15 -3.63808 -0.00001 0.00000 0.01136 0.01200 -3.62608 Z15 1.44063 0.00000 0.00000 0.01567 0.01475 1.45538 X16 -6.91760 -0.00006 0.00000 -0.02575 -0.02601 -6.94360 Y16 -5.07632 0.00004 0.00000 0.01494 0.01437 -5.06196 Z16 -2.42033 0.00004 0.00000 0.00258 0.00248 -2.41785 X17 2.51812 0.00002 0.00000 -0.00906 -0.00924 2.50888 Y17 0.90411 -0.00003 0.00000 -0.01191 -0.01268 0.89142 Z17 -3.20781 0.00001 0.00000 -0.01890 -0.01944 -3.22725 X18 0.90606 0.00001 0.00000 -0.01824 -0.01820 0.88786 Y18 3.47247 -0.00001 0.00000 -0.01918 -0.02044 3.45203 Z18 -4.70547 0.00007 0.00000 -0.02203 -0.02363 -4.72910 X19 -3.11775 -0.00005 0.00000 0.00863 0.00749 -3.11025 Y19 -0.22648 -0.00001 0.00000 -0.00675 -0.00557 -0.23205 Z19 3.02574 -0.00012 0.00000 -0.00310 -0.00414 3.02160 X20 -7.16162 0.00004 0.00000 0.00929 0.00832 -7.15330 Y20 1.41709 -0.00004 0.00000 0.00477 0.00557 1.42266 Z20 1.89800 -0.00008 0.00000 0.01744 0.01524 1.91325 X21 -6.72806 0.00009 0.00000 0.00087 0.00052 -6.72755 Y21 4.00785 -0.00003 0.00000 0.01449 0.01397 4.02182 Z21 -2.25720 0.00007 0.00000 0.02311 0.02015 -2.23706 X22 -4.89388 0.00000 0.00000 0.01551 0.01474 -4.87914 Y22 4.83270 -0.00006 0.00000 0.00102 0.00137 4.83407 Z22 0.42685 -0.00008 0.00000 0.01672 0.01379 0.44064 X23 -1.28870 0.00010 0.00000 0.01549 0.01466 -1.27404 Y23 8.54022 -0.00004 0.00000 -0.00700 -0.00656 8.53366 Z23 0.66324 -0.00008 0.00000 0.00553 0.00197 0.66521 X24 -0.98776 0.00005 0.00000 -0.00809 -0.00843 -0.99619 Y24 7.30599 0.00000 0.00000 -0.00088 -0.00142 7.30457 Z24 -2.43592 0.00008 0.00000 0.00052 -0.00260 -2.43852 X25 1.44201 -0.00003 0.00000 0.00162 0.00106 1.44307 Y25 9.23928 -0.00001 0.00000 -0.00394 -0.00406 9.23522 Z25 -1.15600 0.00003 0.00000 -0.01346 -0.01682 -1.17282 X26 1.64870 0.00013 0.00000 0.04393 0.04257 1.69127 Y26 6.90392 -0.00006 0.00000 -0.02299 -0.02142 6.88250 Z26 4.14885 -0.00013 0.00000 -0.01775 -0.02032 4.12853 X27 4.31417 -0.00009 0.00000 0.02259 0.02154 4.33570 Y27 7.54489 -0.00006 0.00000 -0.00473 -0.00377 7.54112 Z27 2.22517 0.00006 0.00000 -0.04072 -0.04309 2.18208 X28 3.85185 -0.00011 0.00000 0.04677 0.04554 3.89739 Y28 4.46859 0.00014 0.00000 -0.01206 -0.01071 4.45788 Z28 3.46495 -0.00011 0.00000 -0.05155 -0.05301 3.41194 X29 -9.12458 -0.00003 0.00000 -0.00511 -0.00611 -9.13069 Y29 -5.46449 0.00007 0.00000 0.00977 0.01071 -5.45378 Z29 2.37432 -0.00005 0.00000 0.01187 0.01156 2.38588 X30 -11.10489 0.00010 0.00000 -0.00971 -0.01042 -11.11531 Y30 -3.65622 -0.00002 0.00000 0.01583 0.01612 -3.64011 Z30 0.35671 0.00007 0.00000 0.02314 0.02195 0.37866 X31 -9.46933 0.00002 0.00000 0.00292 0.00181 -9.46751 Y31 -2.17580 -0.00009 0.00000 0.00897 0.01007 -2.16573 Z31 2.89166 -0.00011 0.00000 0.01808 0.01667 2.90833 X32 -6.76015 -0.00002 0.00000 -0.02526 -0.02563 -6.78578 Y32 -6.97426 0.00006 0.00000 0.01310 0.01278 -6.96148 Z32 -1.62592 -0.00004 0.00000 -0.00255 -0.00202 -1.62793 X33 -5.24472 -0.00004 0.00000 -0.03069 -0.03078 -5.27550 Y33 -4.66027 0.00002 0.00000 0.01471 0.01379 -4.64648 Z33 -3.54435 0.00005 0.00000 -0.00482 -0.00479 -3.54914 X34 -8.60495 0.00010 0.00000 -0.03116 -0.03124 -8.63619 Y34 -4.99606 -0.00002 0.00000 0.02054 0.01957 -4.97648 Z34 -3.60660 0.00009 0.00000 0.01125 0.01087 -3.59573 X35 -1.64088 -0.00016 0.00000 -0.01626 -0.01648 -1.65735 Y35 -1.97515 0.00002 0.00000 0.00091 0.00024 -1.97492 Z35 -2.82521 -0.00013 0.00000 -0.01267 -0.01294 -2.83815 X36 3.73085 -0.00097 0.00000 -0.02563 -0.02664 3.70421 Y36 -1.12495 -0.00076 0.00000 -0.03663 -0.03564 -1.16059 Z36 2.26332 0.00055 0.00000 0.00285 0.00315 2.26647 X37 3.46917 -0.00014 0.00000 -0.04108 -0.04212 3.42705 Y37 0.90126 0.00003 0.00000 -0.03919 -0.03817 0.86309 Z37 2.35094 0.00015 0.00000 0.02967 0.02929 2.38022 X38 1.93470 0.00140 0.00000 -0.01451 -0.01568 1.91902 Y38 -2.59271 0.00061 0.00000 -0.06089 -0.05956 -2.65228 Z38 3.38559 -0.00096 0.00000 -0.01924 -0.01874 3.36684 X39 -1.54747 -0.00004 0.00000 -0.00617 -0.00672 -1.55419 Y39 -0.58049 0.00002 0.00000 -0.00481 -0.00482 -0.58531 Z39 -0.72638 -0.00005 0.00000 -0.00880 -0.00950 -0.73588 X40 0.50416 0.00028 0.00000 -0.01090 -0.01151 0.49265 Y40 -2.21661 -0.00004 0.00000 -0.01638 -0.01620 -2.23281 Z40 -0.20193 0.00038 0.00000 -0.01957 -0.01942 -0.22135 X41 2.05088 0.00015 0.00000 0.00031 -0.00085 2.05003 Y41 -4.63350 -0.00001 0.00000 -0.06139 -0.06006 -4.69356 Z41 3.43760 -0.00005 0.00000 -0.04675 -0.04558 3.39203 X42 5.94745 -0.00020 0.00000 -0.01097 -0.01176 5.93570 Y42 -1.98117 0.00034 0.00000 -0.00806 -0.00750 -1.98867 Z42 0.87395 0.00005 0.00000 0.00640 0.00731 0.88125 X43 7.31589 -0.00017 0.00000 -0.01802 -0.01861 7.29728 Y43 -0.19459 -0.00005 0.00000 0.01299 0.01313 -0.18147 Z43 -0.51954 0.00014 0.00000 0.02594 0.02648 -0.49307 X44 6.74504 -0.00001 0.00000 0.01485 0.01408 6.75912 Y44 -4.50399 -0.00035 0.00000 -0.00098 -0.00042 -4.50441 Z44 0.86258 0.00005 0.00000 -0.00196 -0.00013 0.86245 X45 9.42019 -0.00003 0.00000 0.00387 0.00349 9.42369 Y45 -0.91484 0.00042 0.00000 0.04092 0.04063 -0.87421 Z45 -1.90801 -0.00008 0.00000 0.04067 0.04175 -1.86626 X46 6.68125 -0.00022 0.00000 -0.04013 -0.04074 6.64051 Y46 1.75453 0.00042 0.00000 0.00714 0.00727 1.76180 Z46 -0.53314 -0.00002 0.00000 0.02841 0.02823 -0.50491 X47 8.85055 0.00015 0.00000 0.03692 0.03637 8.88692 Y47 -5.21577 0.00003 0.00000 0.02698 0.02712 -5.18865 Z47 -0.52120 -0.00012 0.00000 0.01301 0.01539 -0.50581 X48 5.73272 0.00001 0.00000 0.01931 0.01839 5.75111 Y48 -5.91326 -0.00008 0.00000 -0.01730 -0.01640 -5.92966 Z48 1.95001 -0.00001 0.00000 -0.01825 -0.01612 1.93390 X49 10.19021 0.00010 0.00000 0.03279 0.03243 10.22264 Y49 -3.42578 -0.00050 0.00000 0.04808 0.04780 -3.37798 Z49 -1.91146 0.00005 0.00000 0.03547 0.03748 -1.87398 X50 10.45821 -0.00002 0.00000 -0.00053 -0.00075 10.45747 Y50 0.48104 0.00004 0.00000 0.05746 0.05684 0.53788 Z50 -2.98850 0.00001 0.00000 0.05715 0.05794 -2.93056 X51 9.45711 0.00017 0.00000 0.05825 0.05771 9.51482 Y51 -7.17042 -0.00042 0.00000 0.03242 0.03257 -7.13785 Z51 -0.51509 -0.00003 0.00000 0.00843 0.01153 -0.50357 X52 11.83540 0.00019 0.00000 0.05205 0.05186 11.88726 Y52 -3.99167 -0.00016 0.00000 0.07038 0.06976 -3.92191 Z52 -2.99128 -0.00008 0.00000 0.04930 0.05174 -2.93954 X53 0.48485 -0.00049 0.00000 -0.02784 -0.02919 0.45566 Y53 -1.72612 0.00033 0.00000 -0.08627 -0.08459 -1.81071 Z53 4.53342 0.00019 0.00000 -0.01433 -0.01432 4.51910 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.084586 0.001800 NO RMS Displacement 0.023762 0.001200 NO Predicted change in Energy=-1.744373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787889 1.397409 -1.382928 2 8 0 1.602211 2.268149 -0.608767 3 6 0 -0.454626 1.158282 -0.514839 4 8 0 -0.167821 1.826667 0.685244 5 6 0 -1.983682 -0.406782 0.732879 6 8 0 -2.569463 -1.685098 0.733212 7 6 0 -3.135596 0.509797 0.306124 8 8 0 -3.837568 -0.333524 -0.590572 9 6 0 -2.725186 1.813768 -0.351170 10 8 0 -1.576440 1.704039 -1.180793 11 6 0 0.075739 4.105386 -0.162788 12 6 0 1.595241 3.170750 1.610910 13 6 0 0.776617 2.862530 0.377299 14 6 0 -3.776637 -1.644004 -0.049965 15 6 0 -4.955296 -1.906799 0.877652 16 6 0 -3.691750 -2.634714 -1.191284 17 1 0 1.339238 0.476174 -1.565944 18 1 0 0.492462 1.856043 -2.329138 19 1 0 -1.631376 -0.160589 1.735546 20 1 0 -3.763841 0.747820 1.173826 21 1 0 -3.530959 2.167750 -0.993104 22 1 0 -2.545109 2.557753 0.430029 23 1 0 -0.618335 4.494172 0.585449 24 1 0 -0.481772 3.877720 -1.070917 25 1 0 0.820504 4.872411 -0.383006 26 1 0 0.947057 3.566396 2.394691 27 1 0 2.347073 3.923516 1.368497 28 1 0 2.101119 2.280661 1.984894 29 1 0 -4.844530 -2.885395 1.348918 30 1 0 -5.888185 -1.893110 0.310430 31 1 0 -5.005318 -1.150130 1.663043 32 1 0 -3.616834 -3.649375 -0.795115 33 1 0 -2.808490 -2.410529 -1.787537 34 1 0 -4.588546 -2.567582 -1.811000 35 8 0 -0.879388 -1.023547 -1.386438 36 6 0 1.968754 -0.677727 1.315550 37 1 0 1.832545 0.392978 1.399048 38 6 0 1.018023 -1.470321 1.883432 39 6 0 -0.814880 -0.312752 -0.258639 40 8 0 0.260525 -1.200517 -0.008080 41 1 0 1.076994 -2.551169 1.873450 42 6 0 3.143456 -1.111391 0.570049 43 6 0 3.871272 -0.146632 -0.138573 44 6 0 3.566347 -2.446248 0.530409 45 6 0 4.991074 -0.508306 -0.876026 46 1 0 3.533614 0.884872 -0.121874 47 6 0 4.686934 -2.803487 -0.204335 48 1 0 3.027156 -3.207298 1.082604 49 6 0 5.401092 -1.836833 -0.909627 50 1 0 5.543842 0.245572 -1.424623 51 1 0 5.009275 -3.837878 -0.226139 52 1 0 6.277712 -2.120929 -1.481964 53 1 0 0.249529 -1.030763 2.504710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2973464 0.1477896 0.1129518 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 2828.4724009514 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 = 2828.4222311825 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= 1.69D-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= 0.999997 -0.002229 -0.000209 0.000780 Ang= -0.27 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32551308. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3262 354. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3259 1913. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286377 A.U. after 11 cycles NFock= 11 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 -0.000037627 0.000039194 0.000033828 2 8 -0.000154741 -0.000032941 0.000132931 3 6 0.000015786 0.000045285 -0.000021588 4 8 0.000047371 -0.000023862 -0.000129280 5 6 0.000025301 0.000013901 -0.000027529 6 8 -0.000017371 -0.000004020 -0.000017818 7 6 -0.000005890 0.000020638 -0.000011394 8 8 0.000018904 -0.000008718 0.000043742 9 6 0.000004025 0.000018944 -0.000029429 10 8 0.000039529 -0.000021098 0.000084730 11 6 -0.000022989 -0.000028069 0.000036760 12 6 -0.000045918 -0.000055789 0.000080264 13 6 0.000020064 -0.000022776 0.000043060 14 6 -0.000001899 -0.000009063 -0.000004996 15 6 0.000029829 -0.000014203 -0.000052683 16 6 0.000019965 0.000004130 -0.000028912 17 1 0.000001436 -0.000001225 0.000017500 18 1 0.000025781 -0.000015929 0.000073979 19 1 0.000006474 -0.000007878 -0.000043912 20 1 0.000028310 -0.000014188 -0.000036916 21 1 0.000046212 -0.000017165 0.000034797 22 1 0.000008585 -0.000025748 -0.000046143 23 1 0.000096904 -0.000049692 -0.000077739 24 1 0.000055221 0.000009500 0.000099558 25 1 -0.000013899 -0.000005531 0.000010587 26 1 0.000147024 -0.000082391 -0.000141271 27 1 -0.000065846 -0.000034475 0.000053194 28 1 -0.000137002 0.000143370 -0.000116280 29 1 -0.000000951 -0.000011006 -0.000014058 30 1 -0.000022139 -0.000000538 -0.000011927 31 1 0.000012109 0.000025370 0.000008964 32 1 -0.000002384 -0.000017637 -0.000015987 33 1 -0.000028946 -0.000005461 0.000048939 34 1 0.000019403 -0.000007802 0.000023470 35 8 0.000069157 0.000035317 0.000234939 36 6 0.000117576 0.000210773 0.000090807 37 1 -0.000003732 -0.000092064 -0.000086842 38 6 -0.000060393 -0.000206925 -0.000003108 39 6 0.000029341 -0.000119881 -0.000081288 40 8 -0.000174277 0.000157676 -0.000084627 41 1 0.000014725 0.000270425 -0.000022191 42 6 0.000222874 0.000139153 -0.000182769 43 6 0.000405156 -0.000221921 -0.000228554 44 6 0.000552639 -0.000229277 -0.000309559 45 6 -0.000414874 0.000153440 0.000254285 46 1 0.000067725 -0.000046097 -0.000057168 47 6 -0.000366156 0.000193034 0.000200361 48 1 0.000161664 0.000020256 -0.000107956 49 6 0.000008888 -0.000099399 0.000018463 50 1 -0.000144289 -0.000046653 0.000100744 51 1 -0.000064137 -0.000022820 0.000039904 52 1 -0.000514756 0.000122120 0.000308469 53 1 -0.000017761 -0.000020283 -0.000082352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552639 RMS 0.000122718 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12340 0.00014 0.00031 0.00048 0.00083 Eigenvalues --- 0.00096 0.00111 0.00131 0.00158 0.00180 Eigenvalues --- 0.00187 0.00246 0.00272 0.00303 0.00388 Eigenvalues --- 0.00448 0.00491 0.00592 0.00659 0.00821 Eigenvalues --- 0.00847 0.00884 0.01201 0.01464 0.01476 Eigenvalues --- 0.01520 0.01882 0.01905 0.01958 0.02585 Eigenvalues --- 0.02643 0.02895 0.03048 0.03257 0.03384 Eigenvalues --- 0.03495 0.03765 0.03960 0.04346 0.04612 Eigenvalues --- 0.04685 0.05089 0.05108 0.05297 0.05457 Eigenvalues --- 0.05497 0.05623 0.05809 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06564 0.06751 0.06972 Eigenvalues --- 0.07288 0.07523 0.07811 0.08157 0.08667 Eigenvalues --- 0.08891 0.09358 0.09634 0.09795 0.10258 Eigenvalues --- 0.10320 0.10515 0.10602 0.10707 0.11137 Eigenvalues --- 0.11473 0.11810 0.11976 0.12376 0.12685 Eigenvalues --- 0.13099 0.13285 0.13756 0.14718 0.14956 Eigenvalues --- 0.15660 0.16413 0.17803 0.18436 0.18475 Eigenvalues --- 0.19413 0.19731 0.20734 0.20759 0.21148 Eigenvalues --- 0.21957 0.22380 0.23092 0.23520 0.24399 Eigenvalues --- 0.24814 0.26216 0.26859 0.30788 0.32576 Eigenvalues --- 0.33169 0.36522 0.37683 0.37953 0.42012 Eigenvalues --- 0.43984 0.45689 0.45930 0.49141 0.49687 Eigenvalues --- 0.50192 0.53127 0.55254 0.56894 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63385 0.66656 Eigenvalues --- 0.68511 0.69093 0.72260 0.74558 0.75781 Eigenvalues --- 0.76204 0.78566 0.78834 0.79215 0.80682 Eigenvalues --- 0.80973 0.83288 0.83835 0.84696 0.85140 Eigenvalues --- 0.85418 0.85812 0.86851 0.87631 0.88600 Eigenvalues --- 0.89596 0.90112 0.91445 0.93384 0.94032 Eigenvalues --- 1.00731 1.02749 1.04018 1.10778 1.14094 Eigenvalues --- 1.28782 1.30662 1.33282 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71900 0.40989 -0.23371 -0.23124 -0.22180 Z38 Y39 Z35 Y35 Y40 1 -0.21089 -0.14565 -0.13245 0.12835 0.12594 RFO step: Lambda0=9.902019497D-08 Lambda=-2.23087852D-05. Linear search not attempted -- option 19 set. TrRot= 0.000398 -0.000196 0.000349 1.941821 -0.000187 -1.941792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.44944 -0.00004 0.00000 0.00491 0.00503 1.45447 Y1 2.62921 0.00004 0.00000 0.00488 0.00523 2.63444 Z1 -2.92145 0.00003 0.00000 0.01266 0.01337 -2.90807 X2 2.96843 -0.00015 0.00000 0.00157 0.00174 2.97017 Y2 4.32031 -0.00003 0.00000 -0.00203 -0.00188 4.31843 Z2 -1.49014 0.00013 0.00000 0.02376 0.02466 -1.46548 X3 -0.89868 0.00002 0.00000 -0.00080 -0.00055 -0.89923 Y3 2.18997 0.00005 0.00000 0.00203 0.00203 2.19199 Z3 -1.27771 -0.00002 0.00000 0.00326 0.00405 -1.27366 X4 -0.37507 0.00005 0.00000 -0.01110 -0.01074 -0.38582 Y4 3.50642 -0.00002 0.00000 0.00266 0.00229 3.50871 Z4 0.96392 -0.00013 0.00000 0.00515 0.00614 0.97005 X5 -3.76629 0.00003 0.00000 -0.00083 -0.00033 -3.76662 Y5 -0.74410 0.00001 0.00000 0.00062 0.00011 -0.74398 Z5 1.13553 -0.00003 0.00000 -0.00055 -0.00007 1.13546 X6 -4.85011 -0.00002 0.00000 0.00176 0.00233 -4.84778 Y6 -3.16973 0.00000 0.00000 -0.00064 -0.00118 -3.17091 Z6 1.18507 -0.00002 0.00000 -0.00005 0.00008 1.18515 X7 -5.95731 -0.00001 0.00000 -0.00092 -0.00053 -5.95784 Y7 0.94932 0.00002 0.00000 -0.00276 -0.00318 0.94615 Z7 0.28659 -0.00001 0.00000 -0.00764 -0.00672 0.27987 X8 -7.26385 0.00002 0.00000 0.00404 0.00436 -7.25949 Y8 -0.69290 -0.00001 0.00000 -0.00662 -0.00679 -0.69969 Z8 -1.37679 0.00004 0.00000 -0.00777 -0.00705 -1.38384 X9 -5.20190 0.00000 0.00000 -0.00185 -0.00162 -5.20352 Y9 3.39368 0.00002 0.00000 -0.00359 -0.00376 3.38991 Z9 -1.00603 -0.00003 0.00000 -0.00996 -0.00867 -1.01469 X10 -3.02487 0.00004 0.00000 0.00266 0.00279 -3.02207 Y10 3.17370 -0.00002 0.00000 -0.00161 -0.00145 3.17225 Z10 -2.56342 0.00008 0.00000 -0.00381 -0.00270 -2.56612 X11 0.04844 -0.00002 0.00000 0.00150 0.00162 0.05006 Y11 7.78153 -0.00003 0.00000 0.00097 0.00090 7.78243 Z11 -0.72932 0.00004 0.00000 0.00528 0.00698 -0.72234 X12 2.92735 -0.00005 0.00000 -0.01967 -0.01927 2.90808 Y12 6.11513 -0.00006 0.00000 0.00123 0.00065 6.11578 Z12 2.66690 0.00008 0.00000 0.02168 0.02290 2.68980 X13 1.39247 0.00002 0.00000 -0.00679 -0.00653 1.38594 Y13 5.46809 -0.00002 0.00000 0.00092 0.00070 5.46878 Z13 0.34476 0.00004 0.00000 0.01406 0.01526 0.36003 X14 -7.12787 0.00000 0.00000 0.00435 0.00482 -7.12305 Y14 -3.14570 -0.00001 0.00000 -0.00494 -0.00529 -3.15099 Z14 -0.30208 0.00000 0.00000 -0.00415 -0.00387 -0.30596 X15 -9.35521 0.00003 0.00000 0.00140 0.00200 -9.35321 Y15 -3.62608 -0.00001 0.00000 -0.00416 -0.00488 -3.63096 Z15 1.45538 -0.00005 0.00000 -0.00772 -0.00737 1.44801 X16 -6.94360 0.00002 0.00000 0.00994 0.01032 -6.93328 Y16 -5.06196 0.00000 0.00000 -0.00787 -0.00785 -5.06980 Z16 -2.41785 -0.00003 0.00000 -0.00121 -0.00127 -2.41912 X17 2.50888 0.00000 0.00000 0.00408 0.00424 2.51312 Y17 0.89142 0.00000 0.00000 0.00492 0.00536 0.89678 Z17 -3.22725 0.00002 0.00000 0.01005 0.01039 -3.21687 X18 0.88786 0.00003 0.00000 0.01186 0.01184 0.89970 Y18 3.45203 -0.00002 0.00000 0.01182 0.01247 3.46450 Z18 -4.72910 0.00007 0.00000 0.01398 0.01487 -4.71424 X19 -3.11025 0.00001 0.00000 -0.00564 -0.00503 -3.11528 Y19 -0.23205 -0.00001 0.00000 0.00330 0.00248 -0.22956 Z19 3.02160 -0.00004 0.00000 0.00024 0.00076 3.02235 X20 -7.15330 0.00003 0.00000 -0.00462 -0.00414 -7.15744 Y20 1.42266 -0.00001 0.00000 -0.00170 -0.00244 1.42023 Z20 1.91325 -0.00004 0.00000 -0.01079 -0.00971 1.90354 X21 -6.72755 0.00005 0.00000 0.00018 0.00031 -6.72724 Y21 4.02182 -0.00002 0.00000 -0.00876 -0.00876 4.01306 Z21 -2.23706 0.00003 0.00000 -0.01473 -0.01323 -2.25028 X22 -4.87914 0.00001 0.00000 -0.00809 -0.00781 -4.88695 Y22 4.83407 -0.00003 0.00000 -0.00057 -0.00098 4.83309 Z22 0.44064 -0.00005 0.00000 -0.01185 -0.01033 0.43031 X23 -1.27404 0.00010 0.00000 -0.00414 -0.00394 -1.27798 Y23 8.53366 -0.00005 0.00000 0.00363 0.00328 8.53694 Z23 0.66521 -0.00008 0.00000 -0.00224 -0.00032 0.66489 X24 -0.99619 0.00006 0.00000 0.00923 0.00925 -0.98693 Y24 7.30457 0.00001 0.00000 0.00033 0.00053 7.30510 Z24 -2.43852 0.00010 0.00000 0.00114 0.00283 -2.43569 X25 1.44307 -0.00001 0.00000 0.00507 0.00512 1.44819 Y25 9.23522 -0.00001 0.00000 -0.00097 -0.00092 9.23430 Z25 -1.17282 0.00001 0.00000 0.01070 0.01256 -1.16026 X26 1.69127 0.00015 0.00000 -0.02545 -0.02497 1.66630 Y26 6.88250 -0.00008 0.00000 0.00993 0.00906 6.89156 Z26 4.12853 -0.00014 0.00000 0.01088 0.01232 4.14084 X27 4.33570 -0.00007 0.00000 -0.01109 -0.01076 4.32494 Y27 7.54112 -0.00003 0.00000 -0.00586 -0.00632 7.53480 Z27 2.18208 0.00005 0.00000 0.02793 0.02930 2.21138 X28 3.89739 -0.00014 0.00000 -0.03280 -0.03230 3.86509 Y28 4.45788 0.00014 0.00000 -0.00021 -0.00089 4.45699 Z28 3.41194 -0.00012 0.00000 0.03242 0.03328 3.44522 X29 -9.13069 0.00000 0.00000 -0.00008 0.00064 -9.13005 Y29 -5.45378 -0.00001 0.00000 -0.00391 -0.00478 -5.45857 Z29 2.38588 -0.00001 0.00000 -0.00661 -0.00659 2.37929 X30 -11.11531 -0.00002 0.00000 0.00285 0.00338 -11.11193 Y30 -3.64011 0.00000 0.00000 -0.00451 -0.00509 -3.64520 Z30 0.37866 -0.00001 0.00000 -0.01069 -0.01022 0.36844 X31 -9.46751 0.00001 0.00000 -0.00078 -0.00012 -9.46763 Y31 -2.16573 0.00003 0.00000 -0.00323 -0.00421 -2.16994 Z31 2.90833 0.00001 0.00000 -0.00831 -0.00770 2.90063 X32 -6.78578 0.00000 0.00000 0.00808 0.00857 -6.77721 Y32 -6.96148 -0.00002 0.00000 -0.00709 -0.00720 -6.96868 Z32 -1.62793 -0.00002 0.00000 0.00122 0.00081 -1.62712 X33 -5.27550 -0.00003 0.00000 0.01280 0.01309 -5.26240 Y33 -4.64648 -0.00001 0.00000 -0.00894 -0.00867 -4.65515 Z33 -3.54914 0.00005 0.00000 0.00285 0.00275 -3.54639 X34 -8.63619 0.00002 0.00000 0.01279 0.01309 -8.62310 Y34 -4.97648 -0.00001 0.00000 -0.00951 -0.00933 -4.98581 Z34 -3.59573 0.00002 0.00000 -0.00554 -0.00547 -3.60120 X35 -1.65735 0.00007 0.00000 0.00851 0.00877 -1.64858 Y35 -1.97492 0.00004 0.00000 -0.00252 -0.00227 -1.97718 Z35 -2.83815 0.00023 0.00000 0.00723 0.00734 -2.83081 X36 3.70421 0.00012 0.00000 0.01610 0.01668 3.72089 Y36 -1.16059 0.00021 0.00000 0.02316 0.02268 -1.13791 Z36 2.26647 0.00009 0.00000 -0.00256 -0.00266 2.26382 X37 3.42705 0.00000 0.00000 0.02187 0.02240 3.44945 Y37 0.86309 -0.00009 0.00000 0.02411 0.02361 0.88670 Z37 2.38022 -0.00009 0.00000 -0.02071 -0.02044 2.35979 X38 1.91902 -0.00006 0.00000 0.00982 0.01053 1.92955 Y38 -2.65228 -0.00021 0.00000 0.03659 0.03586 -2.61642 Z38 3.36684 0.00000 0.00000 0.00767 0.00744 3.37428 X39 -1.55419 0.00003 0.00000 0.00270 0.00306 -1.55113 Y39 -0.58531 -0.00012 0.00000 0.00166 0.00155 -0.58376 Z39 -0.73588 -0.00008 0.00000 0.00400 0.00435 -0.73152 X40 0.49265 -0.00017 0.00000 0.00577 0.00622 0.49887 Y40 -2.23281 0.00016 0.00000 0.00893 0.00879 -2.22402 Z40 -0.22135 -0.00008 0.00000 0.01000 0.00993 -0.21142 X41 2.05003 0.00001 0.00000 0.00484 0.00560 2.05563 Y41 -4.69356 0.00027 0.00000 0.03744 0.03671 -4.65685 Z41 3.39203 -0.00002 0.00000 0.02426 0.02366 3.41568 X42 5.93570 0.00022 0.00000 0.00931 0.00983 5.94552 Y42 -1.98867 0.00014 0.00000 0.00719 0.00702 -1.98165 Z42 0.88125 -0.00018 0.00000 -0.00256 -0.00295 0.87830 X43 7.29728 0.00041 0.00000 0.00918 0.00954 7.30683 Y43 -0.18147 -0.00022 0.00000 -0.00527 -0.00516 -0.18663 Z43 -0.49307 -0.00023 0.00000 -0.01773 -0.01791 -0.51097 X44 6.75912 0.00055 0.00000 -0.00119 -0.00061 6.75852 Y44 -4.50441 -0.00023 0.00000 0.00356 0.00341 -4.50099 Z44 0.86245 -0.00031 0.00000 0.00649 0.00560 0.86805 X45 9.42369 -0.00041 0.00000 -0.00514 -0.00484 9.41885 Y45 -0.87421 0.00015 0.00000 -0.02129 -0.02088 -0.89509 Z45 -1.86626 0.00025 0.00000 -0.02697 -0.02741 -1.89368 X46 6.64051 0.00007 0.00000 0.01897 0.01928 6.65980 Y46 1.76180 -0.00005 0.00000 -0.00237 -0.00228 1.75952 Z46 -0.50491 -0.00006 0.00000 -0.02251 -0.02230 -0.52721 X47 8.88692 -0.00037 0.00000 -0.01578 -0.01526 8.87166 Y47 -5.18865 0.00019 0.00000 -0.01256 -0.01240 -5.20106 Z47 -0.50581 0.00020 0.00000 -0.00302 -0.00417 -0.50998 X48 5.75111 0.00016 0.00000 0.00038 0.00108 5.75219 Y48 -5.92966 0.00002 0.00000 0.01291 0.01255 -5.91711 Z48 1.93390 -0.00011 0.00000 0.01931 0.01824 1.95214 X49 10.22264 0.00001 0.00000 -0.01868 -0.01831 10.20433 Y49 -3.37798 -0.00010 0.00000 -0.02496 -0.02453 -3.40251 Z49 -1.87398 0.00002 0.00000 -0.02062 -0.02155 -1.89553 X50 10.45747 -0.00014 0.00000 -0.00631 -0.00613 10.45134 Y50 0.53788 -0.00005 0.00000 -0.03100 -0.03038 0.50750 Z50 -2.93056 0.00010 0.00000 -0.03973 -0.04000 -2.97056 X51 9.51482 -0.00006 0.00000 -0.02530 -0.02473 9.49009 Y51 -7.13785 -0.00002 0.00000 -0.01539 -0.01522 -7.15307 Z51 -0.50357 0.00004 0.00000 0.00257 0.00103 -0.50254 X52 11.88726 -0.00051 0.00000 -0.03201 -0.03170 11.85556 Y52 -3.92191 0.00012 0.00000 -0.03793 -0.03726 -3.95917 Z52 -2.93954 0.00031 0.00000 -0.02992 -0.03106 -2.97060 X53 0.45566 -0.00002 0.00000 0.01192 0.01268 0.46834 Y53 -1.81071 -0.00002 0.00000 0.04992 0.04895 -1.76175 Z53 4.51910 -0.00008 0.00000 0.00087 0.00088 4.51998 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.048955 0.001800 NO RMS Displacement 0.013682 0.001200 NO Predicted change in Energy=-1.135556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789589 1.396750 -1.380010 2 8 0 1.601321 2.266449 -0.602249 3 6 0 -0.455959 1.157656 -0.516510 4 8 0 -0.175340 1.829875 0.682830 5 6 0 -1.984110 -0.405874 0.733124 6 8 0 -2.567570 -1.685306 0.737058 7 6 0 -3.136703 0.506964 0.299876 8 8 0 -3.835262 -0.341382 -0.594781 9 6 0 -2.727641 1.809041 -0.362107 10 8 0 -1.576247 1.698888 -1.187942 11 6 0 0.073338 4.105513 -0.171297 12 6 0 1.582013 3.176903 1.613932 13 6 0 0.770669 2.864574 0.376948 14 6 0 -3.773273 -1.649491 -0.048679 15 6 0 -4.953478 -1.910192 0.877545 16 6 0 -3.684473 -2.644833 -1.185767 17 1 0 1.341226 0.475487 -1.561800 18 1 0 0.497717 1.856220 -2.326764 19 1 0 -1.634719 -0.155266 1.735635 20 1 0 -3.767254 0.747475 1.165155 21 1 0 -3.532509 2.157979 -1.007732 22 1 0 -2.551569 2.556925 0.416143 23 1 0 -0.624153 4.497310 0.571802 24 1 0 -0.479741 3.874631 -1.081121 25 1 0 0.819456 4.871400 -0.390609 26 1 0 0.930352 3.578926 2.390890 27 1 0 2.337845 3.925721 1.372847 28 1 0 2.081544 2.287408 1.996109 29 1 0 -4.842851 -2.887292 1.352076 30 1 0 -5.885508 -1.898903 0.308531 31 1 0 -5.005373 -1.150926 1.660570 32 1 0 -3.609850 -3.657961 -0.785539 33 1 0 -2.799753 -2.422222 -1.780322 34 1 0 -4.579706 -2.580894 -1.808146 35 8 0 -0.874005 -1.029334 -1.380230 36 6 0 1.977473 -0.660399 1.316427 37 1 0 1.843480 0.411079 1.387393 38 6 0 1.023983 -1.445134 1.891827 39 6 0 -0.813310 -0.313164 -0.256009 40 8 0 0.264382 -1.195666 0.000407 41 1 0 1.081153 -2.525651 1.893577 42 6 0 3.148979 -1.103619 0.572183 43 6 0 3.876060 -0.146682 -0.147062 44 6 0 3.567315 -2.440222 0.541013 45 6 0 4.988617 -0.517831 -0.888343 46 1 0 3.542816 0.886146 -0.135740 47 6 0 4.680509 -2.806977 -0.197714 48 1 0 3.029482 -3.195363 1.102037 49 6 0 5.392463 -1.848077 -0.914919 50 1 0 5.540246 0.229963 -1.445722 51 1 0 4.998584 -3.842689 -0.213710 52 1 0 6.262279 -2.139775 -1.491343 53 1 0 0.256200 -0.997357 2.508289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2970721 0.1478832 0.1130197 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 2828.9009715052 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 = 2828.8507922834 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= 1.68D-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 0.001272 0.000082 -0.000392 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= 32353968. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 2084 492. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 3144 596. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287206 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000012289 -0.000017987 -0.000005195 2 8 0.000061797 0.000033428 -0.000034962 3 6 -0.000020500 -0.000006976 0.000014321 4 8 -0.000016410 0.000000049 0.000068668 5 6 -0.000035944 0.000010413 0.000002327 6 8 -0.000034766 -0.000005984 -0.000028741 7 6 -0.000001571 -0.000019742 -0.000000850 8 8 0.000026093 0.000007953 0.000011553 9 6 0.000007271 -0.000004270 -0.000013047 10 8 -0.000032819 0.000016018 -0.000019107 11 6 -0.000009225 0.000001074 -0.000018160 12 6 -0.000049639 0.000020707 -0.000034097 13 6 -0.000020396 0.000019505 -0.000004733 14 6 0.000017615 -0.000009307 -0.000008999 15 6 -0.000037729 0.000019842 0.000011553 16 6 -0.000023926 0.000010828 0.000013894 17 1 0.000005061 0.000004157 0.000005561 18 1 -0.000006275 0.000013302 -0.000022780 19 1 -0.000015519 0.000006374 -0.000000016 20 1 0.000006793 -0.000006688 -0.000018908 21 1 -0.000008447 0.000007004 -0.000013295 22 1 -0.000001584 0.000005080 0.000000936 23 1 -0.000018032 0.000006839 0.000024207 24 1 -0.000012819 0.000006586 -0.000014645 25 1 0.000014547 0.000011683 -0.000006569 26 1 -0.000062779 0.000017355 0.000075658 27 1 0.000049804 0.000054965 -0.000028707 28 1 0.000072857 -0.000077538 0.000061581 29 1 -0.000014963 0.000029521 -0.000016070 30 1 0.000079342 -0.000005158 0.000039286 31 1 0.000005133 -0.000067581 -0.000075910 32 1 0.000002357 0.000016259 -0.000002440 33 1 -0.000002649 0.000003877 -0.000000777 34 1 0.000048278 -0.000003570 0.000028184 35 8 -0.000081376 -0.000029755 -0.000156861 36 6 -0.000280751 -0.000250804 0.000194646 37 1 -0.000014901 0.000031827 0.000045502 38 6 0.000178204 0.000287565 -0.000154571 39 6 -0.000020694 0.000064138 0.000037409 40 8 0.000142985 -0.000057667 0.000113495 41 1 0.000026107 -0.000048049 0.000006123 42 6 -0.000126026 -0.000026816 0.000115474 43 6 -0.000225635 0.000091415 0.000104035 44 6 -0.000289444 0.000050773 0.000139648 45 6 0.000186696 -0.000007269 -0.000109780 46 1 -0.000044356 0.000041807 0.000007737 47 6 0.000193570 -0.000067386 -0.000092803 48 1 -0.000059027 -0.000015106 0.000035971 49 6 -0.000031437 -0.000024168 0.000008375 50 1 0.000046733 0.000011266 -0.000050315 51 1 0.000036471 -0.000055737 -0.000020129 52 1 0.000255353 -0.000077524 -0.000144157 53 1 0.000124282 -0.000016528 -0.000069518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289444 RMS 0.000076099 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 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 --- -0.12341 0.00007 0.00030 0.00049 0.00085 Eigenvalues --- 0.00093 0.00111 0.00132 0.00158 0.00180 Eigenvalues --- 0.00189 0.00246 0.00272 0.00303 0.00387 Eigenvalues --- 0.00454 0.00499 0.00592 0.00658 0.00822 Eigenvalues --- 0.00848 0.00886 0.01201 0.01465 0.01477 Eigenvalues --- 0.01520 0.01882 0.01905 0.01960 0.02585 Eigenvalues --- 0.02643 0.02897 0.03048 0.03257 0.03384 Eigenvalues --- 0.03495 0.03765 0.03961 0.04346 0.04612 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05457 Eigenvalues --- 0.05497 0.05623 0.05810 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06564 0.06751 0.06972 Eigenvalues --- 0.07288 0.07526 0.07811 0.08157 0.08667 Eigenvalues --- 0.08891 0.09358 0.09635 0.09795 0.10259 Eigenvalues --- 0.10323 0.10515 0.10602 0.10708 0.11137 Eigenvalues --- 0.11473 0.11810 0.11977 0.12378 0.12685 Eigenvalues --- 0.13099 0.13287 0.13756 0.14718 0.14956 Eigenvalues --- 0.15660 0.16415 0.17803 0.18444 0.18476 Eigenvalues --- 0.19413 0.19732 0.20734 0.20759 0.21148 Eigenvalues --- 0.21958 0.22380 0.23092 0.23520 0.24399 Eigenvalues --- 0.24813 0.26217 0.26860 0.30788 0.32575 Eigenvalues --- 0.33170 0.36522 0.37683 0.37955 0.42010 Eigenvalues --- 0.43984 0.45689 0.45931 0.49141 0.49686 Eigenvalues --- 0.50193 0.53127 0.55254 0.56894 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63385 0.66656 Eigenvalues --- 0.68512 0.69093 0.72260 0.74558 0.75781 Eigenvalues --- 0.76204 0.78567 0.78834 0.79214 0.80683 Eigenvalues --- 0.80972 0.83286 0.83834 0.84696 0.85139 Eigenvalues --- 0.85418 0.85811 0.86851 0.87630 0.88601 Eigenvalues --- 0.89596 0.90113 0.91446 0.93385 0.94032 Eigenvalues --- 1.00731 1.02749 1.04021 1.10779 1.14094 Eigenvalues --- 1.28783 1.30664 1.33287 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71901 0.40999 -0.23363 -0.23119 -0.22170 Z38 Y39 Z35 Y35 Y40 1 -0.21094 -0.14562 -0.13246 0.12837 0.12607 RFO step: Lambda0=7.603847960D-08 Lambda=-1.80122965D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 TrRot= -0.000126 0.000222 0.000193 -0.984700 0.000398 0.984538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45447 0.00001 0.00000 -0.00691 -0.00725 1.44722 Y1 2.63444 -0.00002 0.00000 0.02333 0.02428 2.65872 Z1 -2.90807 -0.00001 0.00000 0.01038 0.01114 -2.89693 X2 2.97017 0.00006 0.00000 -0.00803 -0.00777 2.96240 Y2 4.31843 0.00003 0.00000 0.01916 0.01939 4.33782 Z2 -1.46548 -0.00003 0.00000 0.01721 0.01819 -1.44729 X3 -0.89923 -0.00002 0.00000 -0.00741 -0.00745 -0.90668 Y3 2.19199 -0.00001 0.00000 0.01486 0.01564 2.20764 Z3 -1.27366 0.00001 0.00000 0.00904 0.01016 -1.26350 X4 -0.38582 -0.00002 0.00000 -0.01247 -0.01181 -0.39763 Y4 3.50871 0.00000 0.00000 0.01389 0.01385 3.52255 Z4 0.97005 0.00007 0.00000 0.01137 0.01282 0.98287 X5 -3.76662 -0.00004 0.00000 -0.00135 -0.00135 -3.76797 Y5 -0.74398 0.00001 0.00000 0.00317 0.00362 -0.74036 Z5 1.13546 0.00000 0.00000 0.00360 0.00437 1.13983 X6 -4.84778 -0.00003 0.00000 0.00844 0.00807 -4.83972 Y6 -3.17091 -0.00001 0.00000 -0.00105 -0.00044 -3.17135 Z6 1.18515 -0.00003 0.00000 0.00005 0.00026 1.18541 X7 -5.95784 0.00000 0.00000 -0.00607 -0.00598 -5.96382 Y7 0.94615 -0.00002 0.00000 -0.00585 -0.00476 0.94139 Z7 0.27987 0.00000 0.00000 -0.00099 0.00083 0.28069 X8 -7.25949 0.00003 0.00000 0.00675 0.00620 -7.25329 Y8 -0.69969 0.00001 0.00000 -0.00983 -0.00797 -0.70766 Z8 -1.38384 0.00001 0.00000 -0.00654 -0.00499 -1.38883 X9 -5.20352 0.00001 0.00000 -0.01275 -0.01255 -5.21606 Y9 3.38991 0.00000 0.00000 -0.00080 0.00060 3.39051 Z9 -1.01469 -0.00001 0.00000 0.00449 0.00696 -1.00774 X10 -3.02207 -0.00003 0.00000 -0.00927 -0.00945 -3.03152 Y10 3.17225 0.00002 0.00000 0.00968 0.01124 3.18349 Z10 -2.56612 -0.00002 0.00000 0.00771 0.00963 -2.55649 X11 0.05006 -0.00001 0.00000 -0.01759 -0.01661 0.03345 Y11 7.78243 0.00000 0.00000 0.01463 0.01508 7.79751 Z11 -0.72234 -0.00002 0.00000 0.01128 0.01405 -0.70829 X12 2.90808 -0.00005 0.00000 -0.02030 -0.01884 2.88924 Y12 6.11578 0.00002 0.00000 0.02017 0.01903 6.13481 Z12 2.68980 -0.00003 0.00000 0.01846 0.02005 2.70985 X13 1.38594 -0.00002 0.00000 -0.01434 -0.01350 1.37244 Y13 5.46878 0.00002 0.00000 0.01720 0.01707 5.48586 Z13 0.36003 0.00000 0.00000 0.01451 0.01622 0.37625 X14 -7.12305 0.00002 0.00000 0.01481 0.01410 -7.10895 Y14 -3.15099 -0.00001 0.00000 -0.01062 -0.00914 -3.16013 Z14 -0.30596 -0.00001 0.00000 -0.00865 -0.00794 -0.31389 X15 -9.35321 -0.00004 0.00000 0.01099 0.01059 -9.34262 Y15 -3.63096 0.00002 0.00000 -0.02409 -0.02283 -3.65379 Z15 1.44801 0.00001 0.00000 -0.01774 -0.01670 1.43131 X16 -6.93328 -0.00002 0.00000 0.03193 0.03045 -6.90283 Y16 -5.06980 0.00001 0.00000 -0.00751 -0.00537 -5.07517 Z16 -2.41912 0.00001 0.00000 -0.00932 -0.00930 -2.42841 X17 2.51312 0.00001 0.00000 -0.00528 -0.00596 2.50716 Y17 0.89678 0.00000 0.00000 0.02575 0.02663 0.92341 Z17 -3.21687 0.00001 0.00000 0.00324 0.00319 -3.21368 X18 0.89970 -0.00001 0.00000 -0.00814 -0.00874 0.89096 Y18 3.46450 0.00001 0.00000 0.02981 0.03144 3.49595 Z18 -4.71424 -0.00002 0.00000 0.01327 0.01442 -4.69981 X19 -3.11528 -0.00002 0.00000 -0.00811 -0.00761 -3.12290 Y19 -0.22956 0.00001 0.00000 0.00431 0.00403 -0.22553 Z19 3.02235 0.00000 0.00000 0.00539 0.00620 3.02855 X20 -7.15744 0.00001 0.00000 -0.01297 -0.01245 -7.16989 Y20 1.42023 -0.00001 0.00000 -0.01316 -0.01241 1.40782 Z20 1.90354 -0.00002 0.00000 -0.00411 -0.00188 1.90166 X21 -6.72724 -0.00001 0.00000 -0.01288 -0.01285 -6.74009 Y21 4.01306 0.00001 0.00000 -0.00346 -0.00140 4.01166 Z21 -2.25028 -0.00001 0.00000 0.00279 0.00580 -2.24449 X22 -4.88695 0.00000 0.00000 -0.02022 -0.01947 -4.90642 Y22 4.83309 0.00001 0.00000 -0.00238 -0.00151 4.83158 Z22 0.43031 0.00000 0.00000 0.00804 0.01091 0.44122 X23 -1.27798 -0.00002 0.00000 -0.02201 -0.02061 -1.29859 Y23 8.53694 0.00001 0.00000 0.01162 0.01183 8.54877 Z23 0.66489 0.00002 0.00000 0.00958 0.01289 0.67778 X24 -0.98693 -0.00001 0.00000 -0.01437 -0.01385 -1.00078 Y24 7.30510 0.00001 0.00000 0.01281 0.01400 7.31910 Z24 -2.43569 -0.00001 0.00000 0.00930 0.01214 -2.42355 X25 1.44819 0.00001 0.00000 -0.01975 -0.01863 1.42956 Y25 9.23430 0.00001 0.00000 0.01767 0.01805 9.25235 Z25 -1.16026 -0.00001 0.00000 0.01335 0.01629 -1.14397 X26 1.66630 -0.00006 0.00000 -0.02640 -0.02450 1.64180 Y26 6.89156 0.00002 0.00000 0.01878 0.01736 6.90893 Z26 4.14084 0.00008 0.00000 0.01581 0.01793 4.15878 X27 4.32494 0.00005 0.00000 -0.02121 -0.01962 4.30532 Y27 7.53480 0.00005 0.00000 0.02287 0.02166 7.55646 Z27 2.21138 -0.00003 0.00000 0.01989 0.02164 2.23302 X28 3.86509 0.00007 0.00000 -0.01830 -0.01694 3.84815 Y28 4.45699 -0.00008 0.00000 0.02132 0.01977 4.47676 Z28 3.44522 0.00006 0.00000 0.02305 0.02388 3.46910 X29 -9.13005 -0.00001 0.00000 0.01829 0.01780 -9.11225 Y29 -5.45857 0.00003 0.00000 -0.02188 -0.02097 -5.47954 Z29 2.37929 -0.00002 0.00000 -0.01573 -0.01534 2.36395 X30 -11.11193 0.00008 0.00000 0.01664 0.01599 -11.09594 Y30 -3.64520 -0.00001 0.00000 -0.03605 -0.03415 -3.67935 Z30 0.36844 0.00004 0.00000 -0.02479 -0.02338 0.34506 X31 -9.46763 0.00001 0.00000 -0.00462 -0.00447 -9.47210 Y31 -2.16994 -0.00007 0.00000 -0.02468 -0.02388 -2.19382 Z31 2.90063 -0.00008 0.00000 -0.01988 -0.01833 2.88230 X32 -6.77721 0.00000 0.00000 0.04032 0.03871 -6.73851 Y32 -6.96868 0.00002 0.00000 -0.00690 -0.00505 -6.97372 Z32 -1.62712 0.00000 0.00000 -0.00959 -0.01022 -1.63734 X33 -5.26240 0.00000 0.00000 0.03254 0.03088 -5.23153 Y33 -4.65515 0.00000 0.00000 0.00243 0.00467 -4.65048 Z33 -3.54639 0.00000 0.00000 -0.00456 -0.00476 -3.55115 X34 -8.62310 0.00005 0.00000 0.03526 0.03353 -8.58957 Y34 -4.98581 0.00000 0.00000 -0.01638 -0.01357 -4.99938 Z34 -3.60120 0.00003 0.00000 -0.01394 -0.01352 -3.61472 X35 -1.64858 -0.00008 0.00000 0.00683 0.00576 -1.64282 Y35 -1.97718 -0.00003 0.00000 0.01223 0.01365 -1.96353 Z35 -2.83081 -0.00016 0.00000 0.00671 0.00662 -2.82419 X36 3.72089 -0.00028 0.00000 0.01460 0.01479 3.73568 Y36 -1.13791 -0.00025 0.00000 0.02597 0.02484 -1.11307 Z36 2.26382 0.00019 0.00000 -0.02203 -0.02303 2.24079 X37 3.44945 -0.00001 0.00000 0.02852 0.02905 3.47850 Y37 0.88670 0.00003 0.00000 0.02889 0.02778 0.91448 Z37 2.35979 0.00005 0.00000 -0.05292 -0.05319 2.30660 X38 1.92955 0.00018 0.00000 0.01992 0.02012 1.94967 Y38 -2.61642 0.00029 0.00000 0.05783 0.05661 -2.55981 Z38 3.37428 -0.00015 0.00000 0.01841 0.01732 3.39161 X39 -1.55113 -0.00002 0.00000 0.00118 0.00081 -1.55033 Y39 -0.58376 0.00006 0.00000 0.01261 0.01332 -0.57044 Z39 -0.73152 0.00004 0.00000 0.00697 0.00732 -0.72421 X40 0.49887 0.00014 0.00000 0.00638 0.00586 0.50473 Y40 -2.22402 -0.00006 0.00000 0.01923 0.01944 -2.20458 Z40 -0.21142 0.00011 0.00000 0.00967 0.00902 -0.20241 X41 2.05563 0.00003 0.00000 0.00767 0.00757 2.06320 Y41 -4.65685 -0.00005 0.00000 0.05784 0.05657 -4.60027 Z41 3.41568 0.00001 0.00000 0.05484 0.05306 3.46874 X42 5.94552 -0.00013 0.00000 0.00180 0.00154 5.94706 Y42 -1.98165 -0.00003 0.00000 -0.00723 -0.00825 -1.98990 Z42 0.87830 0.00012 0.00000 -0.02094 -0.02272 0.85558 X43 7.30683 -0.00023 0.00000 0.01284 0.01256 7.31938 Y43 -0.18663 0.00009 0.00000 -0.02954 -0.03032 -0.21695 Z43 -0.51097 0.00010 0.00000 -0.03873 -0.04022 -0.55120 X44 6.75852 -0.00029 0.00000 -0.01644 -0.01710 6.74141 Y44 -4.50099 0.00005 0.00000 -0.01386 -0.01502 -4.51601 Z44 0.86805 0.00014 0.00000 0.00020 -0.00259 0.86546 X45 9.41885 0.00019 0.00000 0.01174 0.01104 9.42988 Y45 -0.89509 -0.00001 0.00000 -0.05682 -0.05748 -0.95258 Z45 -1.89368 -0.00011 0.00000 -0.03053 -0.03273 -1.92640 X46 6.65980 -0.00004 0.00000 0.02513 0.02515 6.68495 Y46 1.75952 0.00004 0.00000 -0.02429 -0.02496 1.73456 Z46 -0.52721 0.00001 0.00000 -0.05389 -0.05459 -0.58181 X47 8.87166 0.00019 0.00000 -0.01713 -0.01821 8.85344 Y47 -5.20106 -0.00007 0.00000 -0.04119 -0.04223 -5.24329 Z47 -0.50998 -0.00009 0.00000 0.00837 0.00488 -0.50510 X48 5.75219 -0.00006 0.00000 -0.02827 -0.02892 5.72327 Y48 -5.91711 -0.00002 0.00000 0.00259 0.00124 -5.91587 Z48 1.95214 0.00004 0.00000 0.01087 0.00784 1.95998 X49 10.20433 -0.00003 0.00000 -0.00191 -0.00302 10.20131 Y49 -3.40251 -0.00002 0.00000 -0.06287 -0.06367 -3.46618 Z49 -1.89553 0.00001 0.00000 -0.00541 -0.00862 -1.90415 X50 10.45134 0.00005 0.00000 0.02262 0.02190 10.47325 Y50 0.50750 0.00001 0.00000 -0.07384 -0.07431 0.43319 Z50 -2.97056 -0.00005 0.00000 -0.04231 -0.04428 -3.01483 X51 9.49009 0.00004 0.00000 -0.02884 -0.03023 9.45986 Y51 -7.15307 -0.00006 0.00000 -0.04596 -0.04711 -7.20018 Z51 -0.50254 -0.00002 0.00000 0.02604 0.02177 -0.48077 X52 11.85556 0.00026 0.00000 0.00004 -0.00140 11.85416 Y52 -3.95917 -0.00008 0.00000 -0.08399 -0.08470 -4.04388 Z52 -2.97060 -0.00014 0.00000 0.00371 -0.00005 -2.97065 X53 0.46834 0.00012 0.00000 0.03409 0.03469 0.50303 Y53 -1.76175 -0.00002 0.00000 0.09016 0.08880 -1.67295 Z53 4.51998 -0.00007 0.00000 0.01105 0.01058 4.53056 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.088800 0.001800 NO RMS Displacement 0.023750 0.001200 NO Predicted change in Energy=-8.702701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780732 1.407006 -1.379366 2 8 0 1.587999 2.280653 -0.600959 3 6 0 -0.464397 1.161463 -0.516183 4 8 0 -0.189655 1.838722 0.682002 5 6 0 -1.983332 -0.409931 0.735709 6 8 0 -2.556327 -1.693971 0.742234 7 6 0 -3.142064 0.491808 0.296235 8 8 0 -3.830032 -0.364795 -0.598510 9 6 0 -2.741678 1.795772 -0.367447 10 8 0 -1.587686 1.692861 -1.190709 11 6 0 0.047196 4.112622 -0.180440 12 6 0 1.557670 3.199712 1.612538 13 6 0 0.751193 2.877927 0.374322 14 6 0 -3.758563 -1.671042 -0.048711 15 6 0 -4.940061 -1.940264 0.873163 16 6 0 -3.656186 -2.668572 -1.182458 17 1 0 1.337103 0.488701 -1.561349 18 1 0 0.486660 1.865190 -2.326320 19 1 0 -1.638900 -0.153589 1.738372 20 1 0 -3.777578 0.729063 1.158712 21 1 0 -3.547837 2.137607 -1.015539 22 1 0 -2.572925 2.546388 0.409976 23 1 0 -0.654517 4.502689 0.560064 24 1 0 -0.502912 3.875158 -1.090654 25 1 0 0.789081 4.882379 -0.401199 26 1 0 0.900847 3.601189 2.386390 27 1 0 2.310009 3.952180 1.369728 28 1 0 2.061812 2.314266 2.000579 29 1 0 -4.821686 -2.914015 1.352393 30 1 0 -5.868983 -1.941212 0.299971 31 1 0 -5.003633 -1.178604 1.652250 32 1 0 -3.573070 -3.679602 -0.778627 33 1 0 -2.771837 -2.439270 -1.774937 34 1 0 -4.549724 -2.615292 -1.807879 35 8 0 -0.865571 -1.031806 -1.373261 36 6 0 1.987541 -0.633692 1.307853 37 1 0 1.856430 0.439229 1.358499 38 6 0 1.040042 -1.403717 1.907461 39 6 0 -0.811215 -0.311051 -0.251514 40 8 0 0.272801 -1.184667 0.009973 41 1 0 1.095240 -2.484227 1.932494 42 6 0 3.154268 -1.092333 0.565960 43 6 0 3.883401 -0.146739 -0.166159 44 6 0 3.568497 -2.430930 0.550997 45 6 0 4.997100 -0.530499 -0.901576 46 1 0 3.552383 0.887603 -0.166736 47 6 0 4.683029 -2.810310 -0.181897 48 1 0 3.027388 -3.177571 1.120403 49 6 0 5.399239 -1.862518 -0.909870 50 1 0 5.551527 0.208577 -1.467895 51 1 0 4.999203 -3.847383 -0.184656 52 1 0 6.271443 -2.163981 -1.480272 53 1 0 0.277774 -0.939729 2.518364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956077 0.1480221 0.1129150 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 2828.1021911877 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 = 2828.0520569428 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= 1.69D-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= 0.999997 0.001680 0.000090 -0.002016 Ang= 0.30 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= 32511792. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3265 303. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3090 818. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286180 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.000066682 0.000067024 0.000035621 2 8 -0.000260350 0.000001275 0.000121797 3 6 0.000048326 0.000085373 -0.000035636 4 8 0.000079668 0.000013503 -0.000223768 5 6 0.000057713 0.000007344 -0.000023841 6 8 0.000115616 0.000035122 0.000029372 7 6 0.000006909 0.000062371 0.000001677 8 8 -0.000081097 -0.000068926 -0.000037603 9 6 -0.000013412 0.000023275 -0.000006121 10 8 0.000078525 -0.000034059 0.000085057 11 6 -0.000014307 -0.000012152 0.000066933 12 6 0.000030883 -0.000061297 0.000148206 13 6 0.000055210 -0.000040494 0.000047988 14 6 -0.000038306 0.000000189 -0.000016335 15 6 0.000106666 -0.000085413 -0.000065824 16 6 0.000053194 -0.000064592 -0.000031910 17 1 -0.000003326 -0.000016683 0.000003508 18 1 0.000031756 -0.000027302 0.000106875 19 1 0.000043238 0.000006567 0.000030748 20 1 -0.000016886 0.000016679 0.000019245 21 1 0.000068261 -0.000040635 0.000059491 22 1 0.000007297 -0.000035784 -0.000056148 23 1 0.000134664 -0.000055802 -0.000121233 24 1 0.000085690 0.000000139 0.000131668 25 1 -0.000049328 -0.000033801 0.000032071 26 1 0.000244747 -0.000105117 -0.000244892 27 1 -0.000170111 -0.000136674 0.000119114 28 1 -0.000248041 0.000305232 -0.000204487 29 1 0.000030513 -0.000047999 -0.000001833 30 1 -0.000228517 0.000003372 -0.000124176 31 1 -0.000004409 0.000178618 0.000177355 32 1 0.000000196 -0.000003791 -0.000023350 33 1 0.000017420 -0.000017776 0.000019153 34 1 -0.000084827 -0.000013427 -0.000047624 35 8 0.000188562 -0.000088877 0.000214445 36 6 0.001008879 0.000726547 -0.000338817 37 1 0.000051964 0.000099872 -0.000037529 38 6 -0.001088286 -0.000825713 0.000590575 39 6 0.000004086 -0.000005614 0.000052691 40 8 -0.000250356 0.000076331 -0.000319729 41 1 -0.000049323 0.000073620 -0.000003944 42 6 0.000424471 -0.000317061 -0.000200663 43 6 0.000557116 -0.000066060 -0.000376947 44 6 0.000446802 0.000085912 -0.000296869 45 6 -0.000233779 -0.000272732 0.000241734 46 1 0.000202724 -0.000311033 -0.000049968 47 6 -0.000424367 -0.000015990 0.000298555 48 1 0.000040306 -0.000000429 -0.000004741 49 6 0.000025649 0.000444742 -0.000138426 50 1 -0.000025286 0.000016578 -0.000003927 51 1 -0.000211834 0.000324230 0.000059175 52 1 -0.000570036 0.000252601 0.000304712 53 1 -0.000114187 -0.000101281 0.000038574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088286 RMS 0.000218992 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 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 --- -0.12343 -0.00007 0.00022 0.00049 0.00081 Eigenvalues --- 0.00089 0.00107 0.00137 0.00159 0.00180 Eigenvalues --- 0.00187 0.00247 0.00271 0.00304 0.00386 Eigenvalues --- 0.00458 0.00528 0.00595 0.00658 0.00825 Eigenvalues --- 0.00848 0.00887 0.01201 0.01465 0.01477 Eigenvalues --- 0.01520 0.01884 0.01906 0.01964 0.02585 Eigenvalues --- 0.02644 0.02899 0.03048 0.03258 0.03384 Eigenvalues --- 0.03495 0.03766 0.03961 0.04347 0.04613 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05497 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06750 0.06972 Eigenvalues --- 0.07288 0.07528 0.07811 0.08158 0.08667 Eigenvalues --- 0.08891 0.09358 0.09635 0.09796 0.10259 Eigenvalues --- 0.10330 0.10515 0.10602 0.10708 0.11137 Eigenvalues --- 0.11473 0.11811 0.11976 0.12382 0.12686 Eigenvalues --- 0.13099 0.13289 0.13755 0.14718 0.14957 Eigenvalues --- 0.15661 0.16420 0.17802 0.18448 0.18477 Eigenvalues --- 0.19415 0.19734 0.20734 0.20760 0.21148 Eigenvalues --- 0.21959 0.22381 0.23093 0.23520 0.24401 Eigenvalues --- 0.24813 0.26218 0.26861 0.30789 0.32592 Eigenvalues --- 0.33171 0.36522 0.37684 0.37955 0.42009 Eigenvalues --- 0.43985 0.45690 0.45931 0.49141 0.49685 Eigenvalues --- 0.50194 0.53127 0.55253 0.56894 0.58007 Eigenvalues --- 0.59940 0.61440 0.62899 0.63385 0.66656 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75782 Eigenvalues --- 0.76204 0.78570 0.78835 0.79214 0.80686 Eigenvalues --- 0.80972 0.83283 0.83836 0.84698 0.85138 Eigenvalues --- 0.85417 0.85810 0.86852 0.87628 0.88602 Eigenvalues --- 0.89596 0.90114 0.91448 0.93385 0.94033 Eigenvalues --- 1.00729 1.02750 1.04024 1.10780 1.14094 Eigenvalues --- 1.28786 1.30666 1.33304 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71906 0.40989 -0.23391 -0.23056 -0.22169 Z38 Y39 Z35 Y35 Y40 1 -0.21101 -0.14589 -0.13248 0.12805 0.12565 RFO step: Lambda0=3.820102299D-07 Lambda=-1.03782003D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.203 TrRot= 0.000126 0.000506 0.000064 -1.245133 0.000238 1.245074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.44722 -0.00007 0.00000 -0.01396 -0.01390 1.43333 Y1 2.65872 0.00007 0.00000 0.02735 0.02842 2.68714 Z1 -2.89693 0.00004 0.00000 0.00392 0.00448 -2.89245 X2 2.96240 -0.00026 0.00000 -0.01115 -0.01088 2.95152 Y2 4.33782 0.00000 0.00000 0.01536 0.01601 4.35383 Z2 -1.44729 0.00012 0.00000 0.01454 0.01536 -1.43192 X3 -0.90668 0.00005 0.00000 -0.01192 -0.01176 -0.91844 Y3 2.20764 0.00009 0.00000 0.01675 0.01760 2.22524 Z3 -1.26350 -0.00004 0.00000 0.00432 0.00495 -1.25855 X4 -0.39763 0.00008 0.00000 -0.01430 -0.01389 -0.41152 Y4 3.52255 0.00001 0.00000 0.01308 0.01338 3.53594 Z4 0.98287 -0.00022 0.00000 0.00698 0.00788 0.99075 X5 -3.76797 0.00006 0.00000 0.00094 0.00111 -3.76686 Y5 -0.74036 0.00001 0.00000 -0.00145 -0.00098 -0.74135 Z5 1.13983 -0.00002 0.00000 -0.00103 -0.00085 1.13899 X6 -4.83972 0.00012 0.00000 0.01150 0.01152 -4.82820 Y6 -3.17135 0.00004 0.00000 -0.00615 -0.00563 -3.17698 Z6 1.18541 0.00003 0.00000 -0.00930 -0.00959 1.17582 X7 -5.96382 0.00001 0.00000 -0.00631 -0.00610 -5.96992 Y7 0.94139 0.00006 0.00000 -0.00728 -0.00648 0.93491 Z7 0.28069 0.00000 0.00000 0.00531 0.00604 0.28673 X8 -7.25329 -0.00008 0.00000 -0.00155 -0.00157 -7.25486 Y8 -0.70766 -0.00007 0.00000 -0.00693 -0.00568 -0.71334 Z8 -1.38883 -0.00004 0.00000 0.00091 0.00136 -1.38747 X9 -5.21606 -0.00001 0.00000 -0.01578 -0.01553 -5.23159 Y9 3.39051 0.00002 0.00000 -0.00049 0.00056 3.39107 Z9 -1.00774 -0.00001 0.00000 0.01245 0.01368 -0.99406 X10 -3.03152 0.00008 0.00000 -0.01655 -0.01643 -3.04795 Y10 3.18349 -0.00003 0.00000 0.01234 0.01360 3.19709 Z10 -2.55649 0.00009 0.00000 0.00910 0.01012 -2.54638 X11 0.03345 -0.00001 0.00000 -0.01318 -0.01265 0.02081 Y11 7.79751 -0.00001 0.00000 0.01451 0.01517 7.81268 Z11 -0.70829 0.00007 0.00000 0.01186 0.01368 -0.69461 X12 2.88924 0.00003 0.00000 -0.01934 -0.01865 2.87059 Y12 6.13481 -0.00006 0.00000 0.01411 0.01383 6.14863 Z12 2.70985 0.00015 0.00000 0.01494 0.01617 2.72602 X13 1.37244 0.00006 0.00000 -0.01412 -0.01364 1.35880 Y13 5.48586 -0.00004 0.00000 0.01439 0.01472 5.50058 Z13 0.37625 0.00005 0.00000 0.01210 0.01331 0.38956 X14 -7.10895 -0.00004 0.00000 0.01041 0.01032 -7.09863 Y14 -3.16013 0.00000 0.00000 -0.01052 -0.00952 -3.16965 Z14 -0.31389 -0.00002 0.00000 -0.00839 -0.00850 -0.32239 X15 -9.34262 0.00011 0.00000 0.01359 0.01361 -9.32901 Y15 -3.65379 -0.00009 0.00000 -0.02737 -0.02663 -3.68042 Z15 1.43131 -0.00007 0.00000 -0.00840 -0.00846 1.42285 X16 -6.90283 0.00005 0.00000 0.01791 0.01755 -6.88529 Y16 -5.07517 -0.00006 0.00000 -0.00152 -0.00006 -5.07522 Z16 -2.42841 -0.00003 0.00000 -0.01654 -0.01709 -2.44551 X17 2.50716 0.00000 0.00000 -0.01534 -0.01541 2.49175 Y17 0.92341 -0.00002 0.00000 0.02923 0.03032 0.95372 Z17 -3.21368 0.00000 0.00000 -0.01105 -0.01096 -3.22464 X18 0.89096 0.00003 0.00000 -0.01682 -0.01684 0.87412 Y18 3.49595 -0.00003 0.00000 0.04121 0.04272 3.53867 Z18 -4.69981 0.00011 0.00000 0.01119 0.01199 -4.68782 X19 -3.12290 0.00004 0.00000 -0.00189 -0.00155 -3.12444 Y19 -0.22553 0.00001 0.00000 -0.00543 -0.00542 -0.23095 Z19 3.02855 0.00003 0.00000 0.00104 0.00129 3.02984 X20 -7.16989 -0.00002 0.00000 -0.00715 -0.00680 -7.17669 Y20 1.40782 0.00002 0.00000 -0.01649 -0.01599 1.39184 Z20 1.90166 0.00002 0.00000 0.00772 0.00865 1.91031 X21 -6.74009 0.00007 0.00000 -0.01936 -0.01917 -6.75925 Y21 4.01166 -0.00004 0.00000 -0.00130 0.00011 4.01177 Z21 -2.24449 0.00006 0.00000 0.01640 0.01789 -2.22660 X22 -4.90642 0.00001 0.00000 -0.01889 -0.01845 -4.92487 Y22 4.83158 -0.00004 0.00000 -0.00451 -0.00382 4.82777 Z22 0.44122 -0.00006 0.00000 0.01713 0.01866 0.45988 X23 -1.29859 0.00013 0.00000 -0.01696 -0.01627 -1.31486 Y23 8.54877 -0.00006 0.00000 0.01112 0.01155 8.56031 Z23 0.67778 -0.00012 0.00000 0.00941 0.01151 0.68929 X24 -1.00078 0.00009 0.00000 -0.00902 -0.00864 -1.00942 Y24 7.31910 0.00000 0.00000 0.01631 0.01742 7.33652 Z24 -2.42355 0.00013 0.00000 0.00924 0.01103 -2.41252 X25 1.42956 -0.00005 0.00000 -0.01390 -0.01331 1.41625 Y25 9.25235 -0.00003 0.00000 0.01668 0.01736 9.26970 Z25 -1.14397 0.00003 0.00000 0.01752 0.01957 -1.12440 X26 1.64180 0.00024 0.00000 -0.01889 -0.01803 1.62377 Y26 6.90893 -0.00011 0.00000 0.02844 0.02791 6.93684 Z26 4.15878 -0.00024 0.00000 0.00588 0.00738 4.16616 X27 4.30532 -0.00017 0.00000 -0.00845 -0.00771 4.29762 Y27 7.55646 -0.00014 0.00000 0.00234 0.00208 7.55854 Z27 2.23302 0.00012 0.00000 0.01600 0.01744 2.25046 X28 3.84815 -0.00025 0.00000 -0.03557 -0.03491 3.81324 Y28 4.47676 0.00031 0.00000 0.01185 0.01134 4.48810 Z28 3.46910 -0.00020 0.00000 0.02550 0.02629 3.49538 X29 -9.11225 0.00003 0.00000 0.02083 0.02081 -9.09144 Y29 -5.47954 -0.00005 0.00000 -0.03315 -0.03263 -5.51217 Z29 2.36395 0.00000 0.00000 -0.02015 -0.02064 2.34331 X30 -11.09594 -0.00023 0.00000 0.01127 0.01121 -11.08473 Y30 -3.67935 0.00000 0.00000 -0.02528 -0.02419 -3.70354 Z30 0.34506 -0.00012 0.00000 -0.00668 -0.00660 0.33846 X31 -9.47210 0.00000 0.00000 0.01161 0.01182 -9.46028 Y31 -2.19382 0.00018 0.00000 -0.03629 -0.03588 -2.22970 Z31 2.88230 0.00018 0.00000 0.00207 0.00236 2.88466 X32 -6.73851 0.00000 0.00000 0.02908 0.02867 -6.70984 Y32 -6.97372 0.00000 0.00000 -0.00385 -0.00257 -6.97629 Z32 -1.63734 -0.00002 0.00000 -0.02405 -0.02505 -1.66240 X33 -5.23153 0.00002 0.00000 0.01453 0.01411 -5.21742 Y33 -4.65048 -0.00002 0.00000 0.01125 0.01287 -4.63761 Z33 -3.55115 0.00002 0.00000 -0.01712 -0.01771 -3.56886 X34 -8.58957 -0.00008 0.00000 0.01563 0.01518 -8.57439 Y34 -4.99938 -0.00001 0.00000 -0.00555 -0.00371 -5.00310 Z34 -3.61472 -0.00005 0.00000 -0.01416 -0.01457 -3.62929 X35 -1.64282 0.00019 0.00000 0.00494 0.00473 -1.63809 Y35 -1.96353 -0.00009 0.00000 0.01553 0.01677 -1.94677 Z35 -2.82419 0.00021 0.00000 -0.00294 -0.00319 -2.82738 X36 3.73568 0.00101 0.00000 0.02624 0.02647 3.76215 Y36 -1.11307 0.00073 0.00000 0.02943 0.02921 -1.08385 Z36 2.24079 -0.00034 0.00000 -0.01437 -0.01484 2.22595 X37 3.47850 0.00005 0.00000 0.04093 0.04128 3.51978 Y37 0.91448 0.00010 0.00000 0.03238 0.03216 0.94664 Z37 2.30660 -0.00004 0.00000 -0.03770 -0.03769 2.26891 X38 1.94967 -0.00109 0.00000 0.00608 0.00631 1.95599 Y38 -2.55981 -0.00083 0.00000 0.05059 0.05021 -2.50959 Z38 3.39161 0.00059 0.00000 -0.00706 -0.00771 3.38389 X39 -1.55033 0.00000 0.00000 0.00011 0.00014 -1.55018 Y39 -0.57044 -0.00001 0.00000 0.01323 0.01399 -0.55645 Z39 -0.72421 0.00005 0.00000 -0.00102 -0.00096 -0.72517 X40 0.50473 -0.00025 0.00000 0.00817 0.00816 0.51288 Y40 -2.20458 0.00008 0.00000 0.02348 0.02400 -2.18058 Z40 -0.20241 -0.00032 0.00000 -0.00483 -0.00530 -0.20770 X41 2.06320 -0.00005 0.00000 -0.00882 -0.00870 2.05450 Y41 -4.60027 0.00007 0.00000 0.05042 0.05002 -4.55026 Z41 3.46874 0.00000 0.00000 0.01454 0.01342 3.48215 X42 5.94706 0.00042 0.00000 0.01884 0.01892 5.96598 Y42 -1.98990 -0.00032 0.00000 -0.00091 -0.00095 -1.99085 Z42 0.85558 -0.00020 0.00000 -0.00677 -0.00762 0.84796 X43 7.31938 0.00056 0.00000 0.02315 0.02322 7.34260 Y43 -0.21695 -0.00007 0.00000 -0.02828 -0.02808 -0.24502 Z43 -0.55120 -0.00038 0.00000 -0.03708 -0.03763 -0.58883 X44 6.74141 0.00045 0.00000 0.00449 0.00441 6.74582 Y44 -4.51601 0.00009 0.00000 -0.00562 -0.00571 -4.52172 Z44 0.86546 -0.00030 0.00000 0.02705 0.02558 0.89104 X45 9.42988 -0.00023 0.00000 0.01220 0.01211 9.44199 Y45 -0.95258 -0.00027 0.00000 -0.06015 -0.05976 -1.01234 Z45 -1.92640 0.00024 0.00000 -0.03420 -0.03509 -1.96149 X46 6.68495 0.00020 0.00000 0.03539 0.03557 6.72052 Y46 1.73456 -0.00031 0.00000 -0.02461 -0.02436 1.71020 Z46 -0.58181 -0.00005 0.00000 -0.06086 -0.06092 -0.64273 X47 8.85344 -0.00042 0.00000 -0.00695 -0.00717 8.84627 Y47 -5.24329 -0.00002 0.00000 -0.03735 -0.03726 -5.28055 Z47 -0.50510 0.00030 0.00000 0.02970 0.02790 -0.47720 X48 5.72327 0.00004 0.00000 0.00160 0.00153 5.72480 Y48 -5.91587 0.00000 0.00000 0.01588 0.01559 -5.90028 Z48 1.95998 0.00000 0.00000 0.05169 0.04999 2.00996 X49 10.20131 0.00003 0.00000 -0.00369 -0.00392 10.19739 Y49 -3.46618 0.00044 0.00000 -0.06441 -0.06408 -3.53026 Z49 -1.90415 -0.00014 0.00000 -0.00115 -0.00266 -1.90680 X50 10.47325 -0.00003 0.00000 0.01585 0.01576 10.48901 Y50 0.43319 0.00002 0.00000 -0.08194 -0.08137 0.35183 Z50 -3.01483 0.00000 0.00000 -0.05813 -0.05879 -3.07362 X51 9.45986 -0.00021 0.00000 -0.01895 -0.01929 9.44057 Y51 -7.20018 0.00032 0.00000 -0.04054 -0.04049 -7.24067 Z51 -0.48077 0.00006 0.00000 0.05573 0.05344 -0.42733 X52 11.85416 -0.00057 0.00000 -0.01328 -0.01362 11.84054 Y52 -4.04388 0.00025 0.00000 -0.08916 -0.08868 -4.13256 Z52 -2.97065 0.00030 0.00000 0.00062 -0.00115 -2.97180 X53 0.50303 -0.00011 0.00000 0.00989 0.01027 0.51329 Y53 -1.67295 -0.00010 0.00000 0.07157 0.07103 -1.60193 Z53 4.53056 0.00004 0.00000 -0.01751 -0.01784 4.51271 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.088681 0.001800 NO RMS Displacement 0.023778 0.001200 NO Predicted change in Energy=-2.387504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767029 1.420704 -1.381189 2 8 0 1.572141 2.293562 -0.599794 3 6 0 -0.475806 1.166560 -0.516967 4 8 0 -0.205050 1.846341 0.680688 5 6 0 -1.980935 -0.417521 0.736569 6 8 0 -2.542802 -1.706438 0.742321 7 6 0 -3.147452 0.474869 0.298141 8 8 0 -3.829350 -0.386949 -0.596445 9 6 0 -2.757817 1.782265 -0.365375 10 8 0 -1.603937 1.688872 -1.190248 11 6 0 0.022434 4.119579 -0.185480 12 6 0 1.533876 3.217921 1.611373 13 6 0 0.731350 2.889406 0.372691 14 6 0 -3.745833 -1.693199 -0.048011 15 6 0 -4.924320 -1.973891 0.874696 16 6 0 -3.635376 -2.688591 -1.183284 17 1 0 1.326583 0.505399 -1.568644 18 1 0 0.469319 1.882286 -2.325413 19 1 0 -1.638943 -0.159044 1.739534 20 1 0 -3.784289 0.706870 1.161296 21 1 0 -3.567443 2.118371 -1.012173 22 1 0 -2.593820 2.533587 0.412401 23 1 0 -0.682834 4.506877 0.552759 24 1 0 -0.524595 3.878202 -1.096318 25 1 0 0.760580 4.893035 -0.405482 26 1 0 0.875688 3.626335 2.379527 27 1 0 2.288682 3.966723 1.366830 28 1 0 2.033327 2.334480 2.007359 29 1 0 -4.797845 -2.948781 1.350330 30 1 0 -5.854550 -1.979336 0.302603 31 1 0 -4.992091 -1.215151 1.657181 32 1 0 -3.541923 -3.699319 -0.780686 33 1 0 -2.753909 -2.450346 -1.776780 34 1 0 -4.530444 -2.643039 -1.807456 35 8 0 -0.858735 -1.031385 -1.371784 36 6 0 2.004340 -0.606130 1.301727 37 1 0 1.876354 0.468051 1.337096 38 6 0 1.049617 -1.367432 1.907648 39 6 0 -0.809859 -0.308535 -0.251032 40 8 0 0.282230 -1.171290 0.010709 41 1 0 1.101622 -2.447841 1.947094 42 6 0 3.169004 -1.077879 0.564733 43 6 0 3.896168 -0.145461 -0.186333 44 6 0 3.581446 -2.417406 0.571272 45 6 0 5.005591 -0.543318 -0.919552 46 1 0 3.567139 0.889523 -0.202278 47 6 0 4.691433 -2.810798 -0.159551 48 1 0 3.042164 -3.153582 1.156008 49 6 0 5.405105 -1.876063 -0.906760 50 1 0 5.558630 0.185197 -1.500807 51 1 0 5.005755 -3.848346 -0.145741 52 1 0 6.273435 -2.188433 -1.475693 53 1 0 0.287465 -0.893887 2.512002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2942957 0.1479750 0.1127204 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 2826.9134290574 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 = 2826.8633690675 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= 1.69D-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= 0.999997 0.001259 -0.000113 -0.002147 Ang= 0.29 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 7.88D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 3270 356. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 3080 3053. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12285962 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.000030922 0.000013500 0.000020150 2 8 -0.000078836 -0.000037274 0.000041093 3 6 0.000033353 0.000033049 -0.000010363 4 8 0.000053381 -0.000000186 -0.000074741 5 6 0.000008965 0.000050105 -0.000038956 6 8 -0.000030716 0.000070751 -0.000052471 7 6 -0.000001850 0.000015792 0.000008441 8 8 0.000034602 -0.000097171 0.000069671 9 6 0.000014648 0.000017324 -0.000036550 10 8 0.000021625 -0.000003127 0.000111050 11 6 0.000010168 -0.000010583 0.000011903 12 6 -0.000118321 0.000018103 -0.000093491 13 6 -0.000000083 -0.000002888 0.000021376 14 6 -0.000019394 0.000007786 -0.000017066 15 6 -0.000037122 -0.000012486 0.000038257 16 6 0.000006933 -0.000029106 0.000015632 17 1 -0.000032985 0.000036237 0.000038181 18 1 0.000048561 -0.000030862 0.000095406 19 1 0.000002373 0.000025292 -0.000017683 20 1 0.000039584 -0.000012754 -0.000068470 21 1 0.000085412 -0.000047696 0.000055956 22 1 0.000017155 -0.000035070 -0.000075444 23 1 0.000036033 -0.000020311 -0.000026669 24 1 0.000024639 -0.000012576 0.000023431 25 1 0.000004753 -0.000016266 0.000004098 26 1 -0.000040241 0.000006326 0.000050284 27 1 0.000013361 0.000036502 -0.000031592 28 1 0.000069682 -0.000151167 0.000043799 29 1 -0.000050444 0.000157246 -0.000083449 30 1 0.000084983 -0.000019783 0.000068549 31 1 0.000026204 -0.000097260 -0.000147103 32 1 -0.000028062 0.000053569 -0.000044232 33 1 -0.000049315 -0.000005939 0.000083857 34 1 0.000017004 -0.000031545 0.000018106 35 8 -0.000086241 -0.000002962 0.000005835 36 6 -0.000853410 -0.000660667 0.000427658 37 1 0.000008628 -0.000108787 -0.000019208 38 6 0.000627835 0.000532811 -0.000426470 39 6 0.000001690 -0.000073741 -0.000069428 40 8 0.000090350 0.000059532 0.000199828 41 1 0.000052490 0.000213096 -0.000082847 42 6 -0.000012892 -0.000394709 0.000076703 43 6 0.000074509 0.000044462 -0.000033735 44 6 -0.000091637 0.000318061 0.000008241 45 6 0.000043472 -0.000363552 0.000029208 46 1 0.000127508 -0.000354579 0.000014493 47 6 -0.000036565 0.000003509 0.000017492 48 1 -0.000012295 0.000127570 -0.000007931 49 6 -0.000099613 0.000407491 -0.000035811 50 1 -0.000005917 -0.000060664 0.000002401 51 1 -0.000116787 0.000370411 -0.000013147 52 1 -0.000109380 0.000124629 0.000015905 53 1 0.000263127 -0.000049440 -0.000110142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853410 RMS 0.000151219 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 11 12 13 14 15 16 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 --- -0.12343 0.00002 0.00029 0.00050 0.00077 Eigenvalues --- 0.00086 0.00106 0.00141 0.00158 0.00180 Eigenvalues --- 0.00188 0.00248 0.00271 0.00304 0.00386 Eigenvalues --- 0.00460 0.00530 0.00596 0.00658 0.00827 Eigenvalues --- 0.00849 0.00890 0.01201 0.01465 0.01478 Eigenvalues --- 0.01520 0.01885 0.01907 0.01968 0.02584 Eigenvalues --- 0.02644 0.02901 0.03048 0.03258 0.03384 Eigenvalues --- 0.03495 0.03766 0.03961 0.04347 0.04614 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05497 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06565 0.06750 0.06972 Eigenvalues --- 0.07288 0.07528 0.07810 0.08159 0.08667 Eigenvalues --- 0.08891 0.09358 0.09635 0.09796 0.10258 Eigenvalues --- 0.10333 0.10515 0.10602 0.10708 0.11136 Eigenvalues --- 0.11474 0.11811 0.11976 0.12384 0.12689 Eigenvalues --- 0.13099 0.13289 0.13755 0.14718 0.14958 Eigenvalues --- 0.15661 0.16422 0.17803 0.18449 0.18476 Eigenvalues --- 0.19415 0.19735 0.20734 0.20760 0.21148 Eigenvalues --- 0.21960 0.22382 0.23094 0.23519 0.24401 Eigenvalues --- 0.24812 0.26219 0.26862 0.30789 0.32589 Eigenvalues --- 0.33171 0.36522 0.37683 0.37955 0.42005 Eigenvalues --- 0.43986 0.45690 0.45932 0.49142 0.49684 Eigenvalues --- 0.50195 0.53128 0.55253 0.56894 0.58007 Eigenvalues --- 0.59940 0.61440 0.62899 0.63384 0.66656 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75782 Eigenvalues --- 0.76204 0.78571 0.78840 0.79212 0.80691 Eigenvalues --- 0.80973 0.83278 0.83838 0.84698 0.85137 Eigenvalues --- 0.85418 0.85809 0.86852 0.87628 0.88602 Eigenvalues --- 0.89596 0.90115 0.91450 0.93385 0.94034 Eigenvalues --- 1.00726 1.02751 1.04029 1.10781 1.14093 Eigenvalues --- 1.28790 1.30666 1.33305 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71861 0.40994 -0.23395 -0.23088 -0.22183 Z38 Y39 Z35 Y35 Y40 1 -0.21153 -0.14555 -0.13278 0.12858 0.12614 RFO step: Lambda0=8.178702145D-08 Lambda=-2.77089099D-05. Linear search not attempted -- option 19 set. TrRot= 0.000416 -0.000677 0.000434 -0.916579 0.000154 0.916647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.43333 -0.00003 0.00000 0.01797 0.01794 1.45126 Y1 2.68714 0.00001 0.00000 -0.01201 -0.01223 2.67491 Z1 -2.89245 0.00002 0.00000 0.01719 0.01781 -2.87464 X2 2.95152 -0.00008 0.00000 0.00971 0.00970 2.96122 Y2 4.35383 -0.00004 0.00000 -0.01146 -0.01177 4.34206 Z2 -1.43192 0.00004 0.00000 0.02487 0.02556 -1.40636 X3 -0.91844 0.00003 0.00000 0.00778 0.00792 -0.91052 Y3 2.22524 0.00003 0.00000 -0.00862 -0.00920 2.21603 Z3 -1.25855 -0.00001 0.00000 0.00262 0.00341 -1.25514 X4 -0.41152 0.00005 0.00000 -0.00682 -0.00655 -0.41807 Y4 3.53594 0.00000 0.00000 -0.00385 -0.00468 3.53126 Z4 0.99075 -0.00007 0.00000 0.00305 0.00395 0.99470 X5 -3.76686 0.00001 0.00000 -0.00228 -0.00170 -3.76856 Y5 -0.74135 0.00005 0.00000 0.00347 0.00240 -0.73895 Z5 1.13899 -0.00004 0.00000 0.00144 0.00213 1.14112 X6 -4.82820 -0.00003 0.00000 -0.00576 -0.00501 -4.83321 Y6 -3.17698 0.00007 0.00000 0.00494 0.00379 -3.17320 Z6 1.17582 -0.00005 0.00000 0.00945 0.00995 1.18577 X7 -5.96992 0.00000 0.00000 0.00282 0.00320 -5.96673 Y7 0.93491 0.00002 0.00000 0.00127 0.00015 0.93505 Z7 0.28673 0.00001 0.00000 -0.01624 -0.01513 0.27160 X8 -7.25486 0.00003 0.00000 0.00887 0.00920 -7.24565 Y8 -0.71334 -0.00010 0.00000 -0.00625 -0.00725 -0.72059 Z8 -1.38747 0.00007 0.00000 -0.01357 -0.01254 -1.40001 X9 -5.23159 0.00001 0.00000 0.00832 0.00841 -5.22319 Y9 3.39107 0.00002 0.00000 -0.00536 -0.00627 3.38480 Z9 -0.99406 -0.00004 0.00000 -0.02555 -0.02421 -1.01827 X10 -3.04795 0.00002 0.00000 0.01648 0.01644 -3.03151 Y10 3.19709 0.00000 0.00000 -0.01173 -0.01230 3.18479 Z10 -2.54638 0.00011 0.00000 -0.01266 -0.01155 -2.55793 X11 0.02081 0.00001 0.00000 0.00905 0.00887 0.02968 Y11 7.81268 -0.00001 0.00000 -0.00759 -0.00818 7.80450 Z11 -0.69461 0.00001 0.00000 -0.00154 -0.00016 -0.69477 X12 2.87059 -0.00012 0.00000 -0.01736 -0.01711 2.85348 Y12 6.14863 0.00002 0.00000 -0.00522 -0.00604 6.14259 Z12 2.72602 -0.00009 0.00000 0.02171 0.02263 2.74865 X13 1.35880 0.00000 0.00000 -0.00142 -0.00134 1.35746 Y13 5.50058 0.00000 0.00000 -0.00682 -0.00745 5.49313 Z13 0.38956 0.00002 0.00000 0.01211 0.01309 0.40265 X14 -7.09863 -0.00002 0.00000 0.00020 0.00081 -7.09782 Y14 -3.16965 0.00001 0.00000 -0.00018 -0.00130 -3.17095 Z14 -0.32239 -0.00002 0.00000 0.00045 0.00117 -0.32122 X15 -9.32901 -0.00004 0.00000 -0.00822 -0.00742 -9.33642 Y15 -3.68042 -0.00001 0.00000 0.01402 0.01253 -3.66789 Z15 1.42285 0.00004 0.00000 -0.00682 -0.00596 1.41689 X16 -6.88529 0.00001 0.00000 0.00553 0.00606 -6.87922 Y16 -5.07522 -0.00003 0.00000 -0.01281 -0.01366 -5.08888 Z16 -2.44551 0.00002 0.00000 0.01261 0.01307 -2.43244 X17 2.49175 -0.00003 0.00000 0.01877 0.01882 2.51057 Y17 0.95372 0.00004 0.00000 -0.01291 -0.01303 0.94069 Z17 -3.22464 0.00004 0.00000 0.02573 0.02604 -3.19859 X18 0.87412 0.00005 0.00000 0.03035 0.03008 0.90420 Y18 3.53867 -0.00003 0.00000 -0.01352 -0.01356 3.52511 Z18 -4.68782 0.00010 0.00000 0.01307 0.01385 -4.67397 X19 -3.12444 0.00000 0.00000 -0.00805 -0.00733 -3.13177 Y19 -0.23095 0.00003 0.00000 0.01181 0.01055 -0.22040 Z19 3.02984 -0.00002 0.00000 0.00110 0.00180 3.03164 X20 -7.17669 0.00004 0.00000 -0.00369 -0.00319 -7.17988 Y20 1.39184 -0.00001 0.00000 0.00986 0.00846 1.40030 Z20 1.91031 -0.00007 0.00000 -0.02395 -0.02268 1.88763 X21 -6.75925 0.00009 0.00000 0.01450 0.01443 -6.74482 Y21 4.01177 -0.00005 0.00000 -0.01376 -0.01462 3.99715 Z21 -2.22660 0.00006 0.00000 -0.03680 -0.03525 -2.26184 X22 -4.92487 0.00002 0.00000 -0.00019 -0.00006 -4.92493 Y22 4.82777 -0.00004 0.00000 0.00294 0.00187 4.82964 Z22 0.45988 -0.00008 0.00000 -0.03233 -0.03084 0.42904 X23 -1.31486 0.00004 0.00000 0.00145 0.00134 -1.31352 Y23 8.56031 -0.00002 0.00000 -0.00234 -0.00319 8.55712 Z23 0.68929 -0.00003 0.00000 -0.01200 -0.01040 0.67889 X24 -1.00942 0.00002 0.00000 0.01950 0.01919 -0.99024 Y24 7.33652 -0.00001 0.00000 -0.01058 -0.01103 7.32549 Z24 -2.41252 0.00002 0.00000 -0.00689 -0.00547 -2.41799 X25 1.41625 0.00000 0.00000 0.01401 0.01369 1.42994 Y25 9.26970 -0.00002 0.00000 -0.01088 -0.01132 9.25839 Z25 -1.12440 0.00000 0.00000 0.00377 0.00520 -1.11920 X26 1.62377 -0.00004 0.00000 -0.02687 -0.02653 1.59724 Y26 6.93684 0.00001 0.00000 -0.00157 -0.00265 6.93419 Z26 4.16616 0.00005 0.00000 0.01171 0.01284 4.17900 X27 4.29762 0.00001 0.00000 -0.01215 -0.01204 4.28558 Y27 7.55854 0.00004 0.00000 -0.00769 -0.00835 7.55019 Z27 2.25046 -0.00003 0.00000 0.02961 0.03056 2.28102 X28 3.81324 0.00007 0.00000 -0.02523 -0.02479 3.78845 Y28 4.48810 -0.00015 0.00000 -0.00583 -0.00668 4.48143 Z28 3.49538 0.00004 0.00000 0.03127 0.03190 3.52729 X29 -9.09144 -0.00005 0.00000 -0.01473 -0.01372 -9.10516 Y29 -5.51217 0.00016 0.00000 0.02138 0.01980 -5.49237 Z29 2.34331 -0.00008 0.00000 0.00780 0.00842 2.35173 X30 -11.08473 0.00008 0.00000 -0.00264 -0.00194 -11.08667 Y30 -3.70354 -0.00002 0.00000 0.00692 0.00544 -3.69810 Z30 0.33846 0.00007 0.00000 -0.01472 -0.01370 0.32476 X31 -9.46028 0.00003 0.00000 -0.01419 -0.01335 -9.47363 Y31 -2.22970 -0.00010 0.00000 0.02480 0.02312 -2.20657 Z31 2.88466 -0.00015 0.00000 -0.01918 -0.01813 2.86653 X32 -6.70984 -0.00003 0.00000 -0.00622 -0.00548 -6.71532 Y32 -6.97629 0.00005 0.00000 -0.00909 -0.01002 -6.98632 Z32 -1.66240 -0.00004 0.00000 0.02357 0.02378 -1.63862 X33 -5.21742 -0.00005 0.00000 0.01349 0.01390 -5.20352 Y33 -4.63761 -0.00001 0.00000 -0.02458 -0.02518 -4.66279 Z33 -3.56886 0.00008 0.00000 0.02065 0.02100 -3.54786 X34 -8.57439 0.00002 0.00000 0.01279 0.01321 -8.56118 Y34 -5.00310 -0.00003 0.00000 -0.01366 -0.01448 -5.01758 Z34 -3.62929 0.00002 0.00000 0.00237 0.00299 -3.62629 X35 -1.63809 -0.00009 0.00000 0.00948 0.00977 -1.62832 Y35 -1.94677 0.00000 0.00000 -0.01528 -0.01573 -1.96249 Z35 -2.82738 0.00001 0.00000 0.01482 0.01517 -2.81221 X36 3.76215 -0.00085 0.00000 0.00384 0.00454 3.76669 Y36 -1.08385 -0.00066 0.00000 0.01163 0.01094 -1.07291 Z36 2.22595 0.00043 0.00000 0.00487 0.00482 2.23076 X37 3.51978 0.00001 0.00000 0.00507 0.00563 3.52541 Y37 0.94664 -0.00011 0.00000 0.01132 0.01061 0.95725 Z37 2.26891 -0.00002 0.00000 -0.00302 -0.00280 2.26611 X38 1.95599 0.00063 0.00000 0.01302 0.01393 1.96992 Y38 -2.50959 0.00053 0.00000 0.01802 0.01706 -2.49254 Z38 3.38389 -0.00043 0.00000 0.02103 0.02097 3.40487 X39 -1.55018 0.00000 0.00000 0.00417 0.00456 -1.54562 Y39 -0.55645 -0.00007 0.00000 -0.00655 -0.00724 -0.56369 Z39 -0.72517 -0.00007 0.00000 0.00854 0.00905 -0.71611 X40 0.51288 0.00009 0.00000 0.00271 0.00326 0.51614 Y40 -2.18058 0.00006 0.00000 -0.00386 -0.00448 -2.18506 Z40 -0.20770 0.00020 0.00000 0.02146 0.02158 -0.18612 X41 2.05450 0.00005 0.00000 0.01408 0.01514 2.06963 Y41 -4.55026 0.00021 0.00000 0.01918 0.01821 -4.53204 Z41 3.48215 -0.00008 0.00000 0.02983 0.02952 3.51167 X42 5.96598 -0.00001 0.00000 -0.00304 -0.00241 5.96357 Y42 -1.99085 -0.00039 0.00000 0.00916 0.00879 -1.98206 Z42 0.84796 0.00008 0.00000 -0.00327 -0.00364 0.84432 X43 7.34260 0.00007 0.00000 -0.00073 -0.00035 7.34225 Y43 -0.24502 0.00004 0.00000 0.01054 0.01044 -0.23458 Z43 -0.58883 -0.00003 0.00000 0.00103 0.00075 -0.58808 X44 6.74582 -0.00009 0.00000 -0.01292 -0.01211 6.73371 Y44 -4.52172 0.00032 0.00000 0.00732 0.00700 -4.51472 Z44 0.89104 0.00001 0.00000 -0.01844 -0.01919 0.87185 X45 9.44199 0.00004 0.00000 -0.01073 -0.01043 9.43156 Y45 -1.01234 -0.00036 0.00000 0.01017 0.01038 -1.00196 Z45 -1.96149 0.00003 0.00000 -0.01258 -0.01315 -1.97464 X46 6.72052 0.00013 0.00000 0.00834 0.00858 6.72910 Y46 1.71020 -0.00035 0.00000 0.01235 0.01221 1.72241 Z46 -0.64273 0.00001 0.00000 0.01456 0.01458 -0.62815 X47 8.84627 -0.00004 0.00000 -0.02269 -0.02197 8.82431 Y47 -5.28055 0.00000 0.00000 0.00680 0.00679 -5.27376 Z47 -0.47720 0.00002 0.00000 -0.03205 -0.03309 -0.51029 X48 5.72480 -0.00001 0.00000 -0.01392 -0.01291 5.71189 Y48 -5.90028 0.00013 0.00000 0.00613 0.00560 -5.89468 Z48 2.00996 -0.00001 0.00000 -0.02135 -0.02217 1.98779 X49 10.19739 -0.00010 0.00000 -0.02244 -0.02197 10.17542 Y49 -3.53026 0.00041 0.00000 0.00793 0.00819 -3.52207 Z49 -1.90680 -0.00004 0.00000 -0.03008 -0.03103 -1.93783 X50 10.48901 -0.00001 0.00000 -0.01029 -0.01019 10.47882 Y50 0.35183 -0.00006 0.00000 0.01156 0.01198 0.36380 Z50 -3.07362 0.00000 0.00000 -0.01010 -0.01060 -3.08422 X51 9.44057 -0.00012 0.00000 -0.03085 -0.02998 9.41059 Y51 -7.24067 0.00037 0.00000 0.00509 0.00512 -7.23556 Z51 -0.42733 -0.00001 0.00000 -0.04520 -0.04653 -0.47386 X52 11.84054 -0.00011 0.00000 -0.03159 -0.03117 11.80936 Y52 -4.13256 0.00012 0.00000 0.00707 0.00757 -4.12499 Z52 -2.97180 0.00002 0.00000 -0.04244 -0.04362 -3.01542 X53 0.51329 0.00026 0.00000 0.02148 0.02243 0.53572 Y53 -1.60193 -0.00005 0.00000 0.02407 0.02288 -1.57905 Z53 4.51271 -0.00011 0.00000 0.02403 0.02422 4.53693 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.046531 0.001800 NO RMS Displacement 0.015428 0.001200 NO Predicted change in Energy=-1.433479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779778 1.410019 -1.375159 2 8 0 1.581635 2.283444 -0.591178 3 6 0 -0.469452 1.161982 -0.518816 4 8 0 -0.205911 1.846530 0.677718 5 6 0 -1.983545 -0.410085 0.736830 6 8 0 -2.549598 -1.697219 0.749416 7 6 0 -3.145481 0.482344 0.286284 8 8 0 -3.825202 -0.384261 -0.605391 9 6 0 -2.750161 1.784050 -0.384926 10 8 0 -1.591621 1.683235 -1.202086 11 6 0 0.034641 4.115399 -0.195938 12 6 0 1.529373 3.216247 1.616235 13 6 0 0.735439 2.885565 0.372707 14 6 0 -3.748974 -1.686256 -0.046479 15 6 0 -4.932984 -1.955142 0.872362 16 6 0 -3.636822 -2.691176 -1.173049 17 1 0 1.338202 0.492750 -1.555669 18 1 0 0.490034 1.869200 -2.322809 19 1 0 -1.644743 -0.145528 1.739283 20 1 0 -3.785865 0.722061 1.144478 21 1 0 -3.555517 2.115760 -1.038988 22 1 0 -2.589770 2.541272 0.387698 23 1 0 -0.674402 4.508498 0.535479 24 1 0 -0.506748 3.871379 -1.109414 25 1 0 0.776956 4.885237 -0.414451 26 1 0 0.866425 3.629601 2.377780 27 1 0 2.288450 3.961767 1.374619 28 1 0 2.022812 2.332444 2.019601 29 1 0 -4.812005 -2.925345 1.358067 30 1 0 -5.859932 -1.963921 0.295486 31 1 0 -5.003011 -1.188731 1.646590 32 1 0 -3.551663 -3.699228 -0.762268 33 1 0 -2.750348 -2.462167 -1.762348 34 1 0 -4.527584 -2.645825 -1.803305 35 8 0 -0.854957 -1.040788 -1.362444 36 6 0 2.004281 -0.600371 1.306732 37 1 0 1.878875 0.473992 1.335403 38 6 0 1.052677 -1.355261 1.922368 39 6 0 -0.808258 -0.310822 -0.246585 40 8 0 0.281335 -1.173607 0.024643 41 1 0 1.103255 -2.435100 1.968968 42 6 0 3.164886 -1.077174 0.567221 43 6 0 3.895438 -0.147088 -0.183233 44 6 0 3.569642 -2.418321 0.569036 45 6 0 4.999280 -0.548753 -0.922051 46 1 0 3.573118 0.889334 -0.194571 47 6 0 4.674175 -2.815595 -0.167403 48 1 0 3.028127 -3.152795 1.153564 49 6 0 5.390146 -1.883277 -0.915243 50 1 0 5.554241 0.178152 -1.503300 51 1 0 4.982272 -3.854511 -0.157997 52 1 0 6.253405 -2.198907 -1.489466 53 1 0 0.295501 -0.875774 2.526785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2946859 0.1481648 0.1129463 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 2828.1562029041 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 = 2828.1060841536 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= 1.69D-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 0.001091 0.000286 0.000884 Ang= 0.16 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 6.33D-15 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3255 1894. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 5.46D-15 for 3279 1867. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287176 A.U. after 11 cycles NFock= 11 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 0.000002794 -0.000002815 0.000009312 2 8 -0.000004107 0.000001506 0.000009259 3 6 -0.000008353 0.000013759 0.000010331 4 8 0.000013438 0.000005137 0.000018871 5 6 -0.000008909 -0.000000744 0.000022099 6 8 0.000010888 -0.000003121 0.000001609 7 6 -0.000001811 -0.000009803 -0.000008572 8 8 -0.000012119 0.000013535 -0.000023946 9 6 0.000004319 0.000001518 -0.000004292 10 8 -0.000015058 0.000018033 -0.000023694 11 6 0.000003936 -0.000003025 0.000004187 12 6 -0.000015632 -0.000004719 0.000016068 13 6 -0.000000108 0.000000427 0.000010906 14 6 0.000015313 -0.000012206 -0.000006685 15 6 0.000021012 -0.000002602 -0.000023834 16 6 -0.000019224 -0.000004142 0.000017960 17 1 0.000016244 -0.000010866 0.000000885 18 1 -0.000000969 0.000004127 -0.000004043 19 1 0.000010518 -0.000009260 0.000020955 20 1 -0.000016615 0.000006332 0.000011337 21 1 -0.000001625 0.000004755 -0.000009563 22 1 -0.000004172 -0.000006041 -0.000006657 23 1 0.000003049 -0.000001044 0.000000188 24 1 0.000000661 0.000001824 0.000000282 25 1 0.000003769 0.000003806 -0.000000849 26 1 0.000008569 -0.000007921 -0.000008803 27 1 -0.000000641 0.000005594 0.000006378 28 1 -0.000010165 0.000023890 -0.000003072 29 1 0.000016188 -0.000051140 0.000022583 30 1 -0.000048232 0.000008066 -0.000038222 31 1 -0.000009648 0.000051571 0.000058187 32 1 0.000005209 0.000005913 0.000010820 33 1 0.000038434 0.000000330 -0.000035496 34 1 0.000006497 0.000002627 0.000001460 35 8 -0.000028443 -0.000060326 -0.000147866 36 6 0.000145667 0.000028982 0.000034925 37 1 -0.000025963 0.000067500 0.000015616 38 6 0.000135113 -0.000186144 -0.000131498 39 6 -0.000024722 0.000091109 0.000083225 40 8 0.000092016 -0.000073800 0.000032249 41 1 0.000029019 -0.000027014 0.000000289 42 6 0.000035056 -0.000053460 -0.000005458 43 6 -0.000048128 0.000011699 0.000024444 44 6 -0.000078218 0.000037256 0.000033936 45 6 0.000048992 -0.000018628 -0.000044234 46 1 -0.000040132 0.000040019 -0.000002760 47 6 0.000047513 -0.000049053 -0.000031949 48 1 -0.000034051 -0.000005133 0.000008771 49 6 0.000007241 0.000003340 -0.000002949 50 1 0.000019499 0.000010583 -0.000017397 51 1 -0.000001216 0.000014450 -0.000010377 52 1 0.000074476 -0.000024020 -0.000048440 53 1 -0.000357167 0.000149338 0.000153522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357167 RMS 0.000049993 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 11 12 13 14 15 16 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12344 0.00001 0.00037 0.00051 0.00059 Eigenvalues --- 0.00090 0.00109 0.00142 0.00158 0.00180 Eigenvalues --- 0.00189 0.00249 0.00271 0.00304 0.00386 Eigenvalues --- 0.00459 0.00531 0.00597 0.00658 0.00832 Eigenvalues --- 0.00849 0.00897 0.01201 0.01465 0.01482 Eigenvalues --- 0.01520 0.01889 0.01911 0.01987 0.02585 Eigenvalues --- 0.02645 0.02908 0.03049 0.03259 0.03385 Eigenvalues --- 0.03495 0.03766 0.03961 0.04348 0.04614 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05458 Eigenvalues --- 0.05497 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06751 0.06973 Eigenvalues --- 0.07288 0.07531 0.07810 0.08159 0.08667 Eigenvalues --- 0.08892 0.09358 0.09635 0.09797 0.10259 Eigenvalues --- 0.10334 0.10515 0.10602 0.10709 0.11137 Eigenvalues --- 0.11474 0.11811 0.11976 0.12390 0.12692 Eigenvalues --- 0.13099 0.13292 0.13755 0.14718 0.14959 Eigenvalues --- 0.15661 0.16426 0.17802 0.18451 0.18476 Eigenvalues --- 0.19415 0.19735 0.20734 0.20760 0.21149 Eigenvalues --- 0.21960 0.22382 0.23094 0.23520 0.24402 Eigenvalues --- 0.24812 0.26219 0.26863 0.30789 0.32595 Eigenvalues --- 0.33172 0.36522 0.37684 0.37957 0.42006 Eigenvalues --- 0.43987 0.45690 0.45932 0.49141 0.49690 Eigenvalues --- 0.50196 0.53128 0.55253 0.56895 0.58007 Eigenvalues --- 0.59940 0.61440 0.62899 0.63385 0.66656 Eigenvalues --- 0.68512 0.69091 0.72261 0.74558 0.75782 Eigenvalues --- 0.76204 0.78572 0.78836 0.79212 0.80689 Eigenvalues --- 0.80970 0.83280 0.83836 0.84698 0.85137 Eigenvalues --- 0.85417 0.85808 0.86852 0.87626 0.88603 Eigenvalues --- 0.89596 0.90116 0.91450 0.93386 0.94036 Eigenvalues --- 1.00729 1.02751 1.04029 1.10783 1.14093 Eigenvalues --- 1.28792 1.30667 1.33311 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71868 0.40995 -0.23382 -0.23084 -0.22181 Z38 Y39 Z35 Y35 Y40 1 -0.21158 -0.14552 -0.13277 0.12860 0.12625 RFO step: Lambda0=4.869084781D-09 Lambda=-4.14868819D-06. Linear search not attempted -- option 19 set. TrRot= 0.000339 0.000039 0.000214 -1.089916 0.000308 1.089859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45126 0.00000 0.00000 0.00213 0.00221 1.45347 Y1 2.67491 0.00000 0.00000 0.01467 0.01541 2.69032 Z1 -2.87464 0.00001 0.00000 0.01383 0.01457 -2.86007 X2 2.96122 0.00000 0.00000 -0.00192 -0.00153 2.95969 Y2 4.34206 0.00000 0.00000 0.00817 0.00842 4.35048 Z2 -1.40636 0.00001 0.00000 0.02546 0.02644 -1.37993 X3 -0.91052 -0.00001 0.00000 -0.00308 -0.00279 -0.91330 Y3 2.21603 0.00001 0.00000 0.00900 0.00943 2.22546 Z3 -1.25514 0.00001 0.00000 0.00507 0.00602 -1.24911 X4 -0.41807 0.00001 0.00000 -0.01404 -0.01336 -0.43142 Y4 3.53126 0.00001 0.00000 0.00935 0.00914 3.54040 Z4 0.99470 0.00002 0.00000 0.00745 0.00870 1.00340 X5 -3.76856 -0.00001 0.00000 0.00049 0.00095 -3.76762 Y5 -0.73895 0.00000 0.00000 0.00362 0.00356 -0.73539 Z5 1.14112 0.00002 0.00000 0.00098 0.00153 1.14265 X6 -4.83321 0.00001 0.00000 0.00734 0.00767 -4.82554 Y6 -3.17320 0.00000 0.00000 0.00085 0.00084 -3.17235 Z6 1.18577 0.00000 0.00000 0.00252 0.00255 1.18832 X7 -5.96673 0.00000 0.00000 -0.00231 -0.00188 -5.96861 Y7 0.93505 -0.00001 0.00000 -0.00402 -0.00371 0.93134 Z7 0.27160 -0.00001 0.00000 -0.00699 -0.00567 0.26593 X8 -7.24565 -0.00001 0.00000 0.00653 0.00663 -7.23902 Y8 -0.72059 0.00001 0.00000 -0.01047 -0.00963 -0.73022 Z8 -1.40001 -0.00002 0.00000 -0.00725 -0.00620 -1.40621 X9 -5.22319 0.00000 0.00000 -0.00674 -0.00635 -5.22954 Y9 3.38480 0.00000 0.00000 -0.00332 -0.00270 3.38210 Z9 -1.01827 0.00000 0.00000 -0.00885 -0.00696 -1.02523 X10 -3.03151 -0.00002 0.00000 -0.00105 -0.00089 -3.03241 Y10 3.18479 0.00002 0.00000 0.00357 0.00449 3.18928 Z10 -2.55793 -0.00002 0.00000 -0.00171 -0.00019 -2.55811 X11 0.02968 0.00000 0.00000 -0.00676 -0.00607 0.02361 Y11 7.80450 0.00000 0.00000 0.00809 0.00831 7.81281 Z11 -0.69477 0.00000 0.00000 0.00622 0.00856 -0.68621 X12 2.85348 -0.00002 0.00000 -0.02577 -0.02469 2.82880 Y12 6.14259 0.00000 0.00000 0.01235 0.01146 6.15405 Z12 2.74865 0.00002 0.00000 0.02357 0.02506 2.77371 X13 1.35746 0.00000 0.00000 -0.01189 -0.01117 1.34629 Y13 5.49313 0.00000 0.00000 0.00975 0.00960 5.50273 Z13 0.40265 0.00001 0.00000 0.01569 0.01722 0.41987 X14 -7.09782 0.00002 0.00000 0.01115 0.01126 -7.08657 Y14 -3.17095 -0.00001 0.00000 -0.00827 -0.00774 -3.17869 Z14 -0.32122 -0.00001 0.00000 -0.00289 -0.00254 -0.32376 X15 -9.33642 0.00002 0.00000 0.00819 0.00852 -9.32791 Y15 -3.66789 0.00000 0.00000 -0.01206 -0.01187 -3.67976 Z15 1.41689 -0.00002 0.00000 -0.00750 -0.00696 1.40994 X16 -6.87922 -0.00002 0.00000 0.02220 0.02190 -6.85732 Y16 -5.08888 0.00000 0.00000 -0.01134 -0.01025 -5.09913 Z16 -2.43244 0.00002 0.00000 0.00131 0.00111 -2.43133 X17 2.51057 0.00002 0.00000 0.00275 0.00268 2.51326 Y17 0.94069 -0.00001 0.00000 0.01584 0.01660 0.95730 Z17 -3.19859 0.00000 0.00000 0.00984 0.00996 -3.18864 X18 0.90420 0.00000 0.00000 0.00761 0.00748 0.91168 Y18 3.52511 0.00000 0.00000 0.02218 0.02344 3.54854 Z18 -4.67397 0.00000 0.00000 0.01564 0.01669 -4.65728 X19 -3.13177 0.00001 0.00000 -0.00500 -0.00424 -3.13602 Y19 -0.22040 -0.00001 0.00000 0.00785 0.00724 -0.21317 Z19 3.03164 0.00002 0.00000 0.00154 0.00214 3.03378 X20 -7.17988 -0.00002 0.00000 -0.00774 -0.00706 -7.18694 Y20 1.40030 0.00001 0.00000 -0.00505 -0.00511 1.39519 Z20 1.88763 0.00001 0.00000 -0.01076 -0.00914 1.87849 X21 -6.74482 0.00000 0.00000 -0.00500 -0.00476 -6.74958 Y21 3.99715 0.00000 0.00000 -0.01084 -0.00979 3.98736 Z21 -2.26184 -0.00001 0.00000 -0.01443 -0.01217 -2.27401 X22 -4.92493 0.00000 0.00000 -0.01667 -0.01600 -4.94093 Y22 4.82964 -0.00001 0.00000 -0.00022 -0.00002 4.82963 Z22 0.42904 -0.00001 0.00000 -0.01020 -0.00796 0.42107 X23 -1.31352 0.00000 0.00000 -0.01377 -0.01284 -1.32636 Y23 8.55712 0.00000 0.00000 0.00912 0.00905 8.56618 Z23 0.67889 0.00000 0.00000 -0.00132 0.00143 0.68032 X24 -0.99024 0.00000 0.00000 0.00153 0.00195 -0.98829 Y24 7.32549 0.00000 0.00000 0.00617 0.00692 7.33242 Z24 -2.41799 0.00000 0.00000 0.00183 0.00418 -2.41380 X25 1.42994 0.00000 0.00000 -0.00496 -0.00425 1.42569 Y25 9.25839 0.00000 0.00000 0.00799 0.00825 9.26663 Z25 -1.11920 0.00000 0.00000 0.01152 0.01406 -1.10514 X26 1.59724 0.00001 0.00000 -0.03374 -0.03241 1.56483 Y26 6.93419 -0.00001 0.00000 0.01838 0.01718 6.95138 Z26 4.17900 -0.00001 0.00000 0.01321 0.01510 4.19410 X27 4.28558 0.00000 0.00000 -0.01990 -0.01880 4.26678 Y27 7.55019 0.00001 0.00000 0.00852 0.00768 7.55787 Z27 2.28102 0.00001 0.00000 0.02935 0.03102 2.31204 X28 3.78845 -0.00001 0.00000 -0.03491 -0.03380 3.75465 Y28 4.48143 0.00002 0.00000 0.01210 0.01095 4.49238 Z28 3.52729 0.00000 0.00000 0.03441 0.03531 3.56260 X29 -9.10516 0.00002 0.00000 0.01035 0.01071 -9.09445 Y29 -5.49237 -0.00005 0.00000 -0.01119 -0.01127 -5.50364 Z29 2.35173 0.00002 0.00000 -0.00582 -0.00581 2.34591 X30 -11.08667 -0.00005 0.00000 0.01059 0.01076 -11.07592 Y30 -3.69810 0.00001 0.00000 -0.01658 -0.01599 -3.71408 Z30 0.32476 -0.00004 0.00000 -0.01167 -0.01090 0.31386 X31 -9.47363 -0.00001 0.00000 0.00157 0.00219 -9.47144 Y31 -2.20657 0.00005 0.00000 -0.01132 -0.01152 -2.21809 Z31 2.86653 0.00006 0.00000 -0.00842 -0.00746 2.85906 X32 -6.71532 0.00001 0.00000 0.02780 0.02751 -6.68781 Y32 -6.98632 0.00001 0.00000 -0.00874 -0.00787 -6.99419 Z32 -1.63862 0.00001 0.00000 0.00596 0.00521 -1.63340 X33 -5.20352 0.00004 0.00000 0.02281 0.02237 -5.18115 Y33 -4.66279 0.00000 0.00000 -0.00761 -0.00631 -4.66910 Z33 -3.54786 -0.00004 0.00000 0.00312 0.00280 -3.54506 X34 -8.56118 0.00001 0.00000 0.02414 0.02367 -8.53751 Y34 -5.01758 0.00000 0.00000 -0.02029 -0.01878 -5.03635 Z34 -3.62629 0.00000 0.00000 -0.00173 -0.00167 -3.62796 X35 -1.62832 -0.00003 0.00000 0.00669 0.00651 -1.62180 Y35 -1.96249 -0.00006 0.00000 0.00614 0.00704 -1.95545 Z35 -2.81221 -0.00015 0.00000 0.00391 0.00382 -2.80839 X36 3.76669 0.00015 0.00000 0.01640 0.01700 3.78369 Y36 -1.07291 0.00003 0.00000 0.02375 0.02297 -1.04995 Z36 2.23076 0.00003 0.00000 -0.00941 -0.01002 2.22074 X37 3.52541 -0.00003 0.00000 0.02652 0.02723 3.55264 Y37 0.95725 0.00007 0.00000 0.02582 0.02504 0.98229 Z37 2.26611 0.00002 0.00000 -0.03148 -0.03150 2.23461 X38 1.96992 0.00014 0.00000 0.01044 0.01112 1.98104 Y38 -2.49254 -0.00019 0.00000 0.04385 0.04285 -2.44969 Z38 3.40487 -0.00013 0.00000 0.00782 0.00708 3.41195 X39 -1.54562 -0.00002 0.00000 0.00279 0.00300 -1.54263 Y39 -0.56369 0.00009 0.00000 0.00766 0.00798 -0.55571 Z39 -0.71611 0.00008 0.00000 0.00398 0.00426 -0.71185 X40 0.51614 0.00009 0.00000 0.00642 0.00661 0.52275 Y40 -2.18506 -0.00007 0.00000 0.01297 0.01302 -2.17203 Z40 -0.18612 0.00003 0.00000 0.00537 0.00492 -0.18121 X41 2.06963 0.00003 0.00000 0.00289 0.00348 2.07311 Y41 -4.53204 -0.00003 0.00000 0.04456 0.04351 -4.48853 Z41 3.51167 0.00000 0.00000 0.03152 0.03021 3.54189 X42 5.96357 0.00004 0.00000 0.00682 0.00717 5.97073 Y42 -1.98206 -0.00005 0.00000 0.00002 -0.00052 -1.98258 Z42 0.84432 -0.00001 0.00000 -0.00949 -0.01067 0.83365 X43 7.34225 -0.00005 0.00000 0.01554 0.01578 7.35803 Y43 -0.23458 0.00001 0.00000 -0.01633 -0.01655 -0.25113 Z43 -0.58808 0.00002 0.00000 -0.02157 -0.02247 -0.61055 X44 6.73371 -0.00008 0.00000 -0.01335 -0.01315 6.72057 Y44 -4.51472 0.00004 0.00000 -0.00587 -0.00646 -4.52118 Z44 0.87185 0.00003 0.00000 -0.00252 -0.00449 0.86736 X45 9.43156 0.00005 0.00000 0.00694 0.00693 9.43849 Y45 -1.00196 -0.00002 0.00000 -0.03760 -0.03755 -1.03951 Z45 -1.97464 -0.00004 0.00000 -0.02404 -0.02545 -2.00010 X46 6.72910 -0.00004 0.00000 0.02914 0.02948 6.75859 Y46 1.72241 0.00004 0.00000 -0.01174 -0.01191 1.71050 Z46 -0.62815 0.00000 0.00000 -0.02734 -0.02763 -0.65577 X47 8.82431 0.00005 0.00000 -0.02205 -0.02209 8.80222 Y47 -5.27376 -0.00005 0.00000 -0.02722 -0.02754 -5.30130 Z47 -0.51029 -0.00003 0.00000 -0.00524 -0.00772 -0.51801 X48 5.71189 -0.00003 0.00000 -0.02291 -0.02263 5.68926 Y48 -5.89468 -0.00001 0.00000 0.00610 0.00527 -5.88941 Z48 1.98779 0.00001 0.00000 0.00387 0.00166 1.98945 X49 10.17542 0.00001 0.00000 -0.01129 -0.01143 10.16399 Y49 -3.52207 0.00000 0.00000 -0.04316 -0.04317 -3.56524 Z49 -1.93783 0.00000 0.00000 -0.01521 -0.01742 -1.95525 X50 10.47882 0.00002 0.00000 0.01461 0.01452 10.49334 Y50 0.36380 0.00001 0.00000 -0.05010 -0.04982 0.31399 Z50 -3.08422 -0.00002 0.00000 -0.03255 -0.03375 -3.11797 X51 9.41059 0.00000 0.00000 -0.03738 -0.03753 9.37306 Y51 -7.23556 0.00001 0.00000 -0.03162 -0.03199 -7.26755 Z51 -0.47386 -0.00001 0.00000 -0.00003 -0.00314 -0.47700 X52 11.80936 0.00007 0.00000 -0.01741 -0.01775 11.79162 Y52 -4.12499 -0.00002 0.00000 -0.05992 -0.05973 -4.18471 Z52 -3.01542 -0.00005 0.00000 -0.01660 -0.01921 -3.03463 X53 0.53572 -0.00036 0.00000 0.00927 0.01016 0.54589 Y53 -1.57905 0.00015 0.00000 0.06334 0.06211 -1.51694 Z53 4.53693 0.00015 0.00000 -0.00423 -0.00451 4.53242 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.062113 0.001800 NO RMS Displacement 0.017580 0.001200 NO Predicted change in Energy=-2.084729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778086 1.414936 -1.372263 2 8 0 1.575355 2.289388 -0.584677 3 6 0 -0.473719 1.163804 -0.520342 4 8 0 -0.218179 1.853128 0.675301 5 6 0 -1.982797 -0.410505 0.737621 6 8 0 -2.542170 -1.700399 0.755021 7 6 0 -3.148112 0.473643 0.279324 8 8 0 -3.820666 -0.400944 -0.609947 9 6 0 -2.757903 1.774418 -0.397000 10 8 0 -1.595724 1.677270 -1.209475 11 6 0 0.021261 4.118981 -0.206439 12 6 0 1.507196 3.231604 1.618622 13 6 0 0.721991 2.893561 0.371644 14 6 0 -3.739174 -1.699739 -0.044363 15 6 0 -4.924551 -1.970371 0.872360 16 6 0 -3.618246 -2.709766 -1.165323 17 1 0 1.339097 0.499030 -1.551568 18 1 0 0.490609 1.874245 -2.320594 19 1 0 -1.648010 -0.139580 1.739663 20 1 0 -3.792352 0.714155 1.134417 21 1 0 -3.562813 2.098082 -1.055522 22 1 0 -2.604939 2.536226 0.372476 23 1 0 -0.692777 4.513393 0.519352 24 1 0 -0.514724 3.869642 -1.121687 25 1 0 0.762803 4.889781 -0.424353 26 1 0 0.838679 3.649135 2.373017 27 1 0 2.267730 3.976074 1.377934 28 1 0 1.997707 2.350156 2.030895 29 1 0 -4.800360 -2.938208 1.362232 30 1 0 -5.849930 -1.985645 0.292852 31 1 0 -5.000271 -1.201169 1.643520 32 1 0 -3.527924 -3.714877 -0.748690 33 1 0 -2.731713 -2.478641 -1.753991 34 1 0 -4.507783 -2.673350 -1.797784 35 8 0 -0.848426 -1.044173 -1.357455 36 6 0 2.013609 -0.578739 1.304596 37 1 0 1.890985 0.496575 1.317961 38 6 0 1.060352 -1.323254 1.931471 39 6 0 -0.806056 -0.309592 -0.243961 40 8 0 0.287371 -1.166076 0.031398 41 1 0 1.109486 -2.402510 1.994231 42 6 0 3.170632 -1.067802 0.567111 43 6 0 3.903949 -0.147094 -0.192528 44 6 0 3.567897 -2.411112 0.577258 45 6 0 5.004543 -0.559835 -0.930855 46 1 0 3.586367 0.890966 -0.210512 47 6 0 4.669123 -2.819494 -0.158836 48 1 0 3.022787 -3.138606 1.167386 49 6 0 5.388932 -1.896372 -0.914763 50 1 0 5.562116 0.159858 -1.518802 51 1 0 4.971569 -3.859988 -0.143084 52 1 0 6.249974 -2.220723 -1.488313 53 1 0 0.301121 -0.833209 2.527615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2937468 0.1483159 0.1129351 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 2827.8896008380 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 = 2827.8394987269 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= 1.69D-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 0.001531 0.000193 -0.001172 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= 32749248. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3293 305. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 814 76. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287062 A.U. after 11 cycles NFock= 11 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 0.000005773 0.000009152 -0.000016193 2 8 -0.000002012 -0.000032006 -0.000004825 3 6 0.000032196 -0.000020442 -0.000008280 4 8 -0.000016308 0.000004400 0.000005353 5 6 0.000020763 -0.000020506 -0.000046329 6 8 0.000026369 -0.000033157 0.000031038 7 6 0.000003929 0.000035075 -0.000004843 8 8 -0.000016549 0.000012364 -0.000033306 9 6 -0.000005582 -0.000023987 0.000008543 10 8 0.000020347 -0.000016667 -0.000017567 11 6 -0.000004988 0.000020393 -0.000007096 12 6 0.000059113 -0.000021293 0.000047813 13 6 -0.000008111 -0.000024656 0.000011133 14 6 -0.000020971 0.000019147 0.000019256 15 6 -0.000007751 0.000006311 0.000008795 16 6 0.000061747 0.000009662 -0.000066233 17 1 0.000006108 0.000004660 0.000004855 18 1 0.000005746 -0.000002523 0.000007656 19 1 0.000004829 0.000021307 0.000020546 20 1 0.000000846 0.000010092 0.000014407 21 1 -0.000039634 0.000013056 -0.000031048 22 1 0.000003567 0.000035908 0.000041725 23 1 -0.000004143 0.000007473 0.000003203 24 1 0.000007055 0.000001746 0.000005094 25 1 -0.000013441 -0.000009883 0.000006374 26 1 0.000025692 -0.000005145 -0.000015746 27 1 -0.000036513 -0.000041526 0.000031446 28 1 -0.000046361 0.000048038 -0.000040993 29 1 -0.000006790 0.000021380 -0.000004066 30 1 0.000025535 -0.000001360 0.000014276 31 1 0.000001196 -0.000022679 -0.000028349 32 1 0.000008273 -0.000055416 0.000007332 33 1 -0.000044061 -0.000009742 0.000040225 34 1 -0.000026837 0.000001004 -0.000025271 35 8 0.000037497 0.000056811 0.000148643 36 6 -0.000312098 -0.000093134 0.000127629 37 1 0.000014818 -0.000111962 -0.000016156 38 6 -0.000232457 0.000382366 0.000071718 39 6 0.000043093 -0.000119372 -0.000105441 40 8 -0.000095258 0.000089958 -0.000021998 41 1 -0.000000473 0.000081999 -0.000017621 42 6 0.000001833 0.000067338 -0.000006616 43 6 0.000091561 -0.000032189 -0.000044391 44 6 0.000175116 -0.000069610 -0.000088311 45 6 -0.000101785 0.000012355 0.000085961 46 1 0.000080593 -0.000103654 -0.000009067 47 6 -0.000100178 0.000093675 0.000052580 48 1 0.000062333 0.000021851 -0.000038391 49 6 -0.000030618 0.000018516 0.000012114 50 1 -0.000060519 -0.000029255 0.000045604 51 1 -0.000018904 0.000007497 0.000013185 52 1 -0.000195697 0.000063142 0.000111400 53 1 0.000622108 -0.000276514 -0.000299765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622108 RMS 0.000087534 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 10 11 12 13 14 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12346 -0.00004 0.00032 0.00045 0.00051 Eigenvalues --- 0.00090 0.00110 0.00142 0.00158 0.00180 Eigenvalues --- 0.00189 0.00249 0.00271 0.00304 0.00386 Eigenvalues --- 0.00457 0.00532 0.00598 0.00658 0.00833 Eigenvalues --- 0.00850 0.00902 0.01201 0.01465 0.01484 Eigenvalues --- 0.01520 0.01889 0.01914 0.02001 0.02585 Eigenvalues --- 0.02645 0.02912 0.03049 0.03260 0.03386 Eigenvalues --- 0.03495 0.03767 0.03961 0.04348 0.04614 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05497 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06751 0.06973 Eigenvalues --- 0.07288 0.07532 0.07810 0.08159 0.08667 Eigenvalues --- 0.08892 0.09358 0.09635 0.09797 0.10259 Eigenvalues --- 0.10334 0.10515 0.10601 0.10710 0.11137 Eigenvalues --- 0.11475 0.11811 0.11976 0.12392 0.12696 Eigenvalues --- 0.13099 0.13294 0.13755 0.14718 0.14961 Eigenvalues --- 0.15662 0.16429 0.17802 0.18451 0.18475 Eigenvalues --- 0.19415 0.19736 0.20734 0.20760 0.21149 Eigenvalues --- 0.21961 0.22382 0.23094 0.23520 0.24403 Eigenvalues --- 0.24812 0.26220 0.26865 0.30789 0.32596 Eigenvalues --- 0.33173 0.36522 0.37684 0.37958 0.42004 Eigenvalues --- 0.43988 0.45690 0.45932 0.49141 0.49692 Eigenvalues --- 0.50197 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59940 0.61440 0.62899 0.63385 0.66656 Eigenvalues --- 0.68512 0.69091 0.72261 0.74558 0.75782 Eigenvalues --- 0.76204 0.78573 0.78835 0.79211 0.80691 Eigenvalues --- 0.80969 0.83278 0.83837 0.84699 0.85136 Eigenvalues --- 0.85416 0.85807 0.86852 0.87624 0.88604 Eigenvalues --- 0.89596 0.90117 0.91451 0.93386 0.94038 Eigenvalues --- 1.00729 1.02752 1.04032 1.10785 1.14093 Eigenvalues --- 1.28795 1.30667 1.33315 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71867 0.40993 -0.23384 -0.23072 -0.22183 Z38 Y39 Z35 Y35 Y40 1 -0.21173 -0.14541 -0.13280 0.12874 0.12640 RFO step: Lambda0=2.667163920D-10 Lambda=-4.40561942D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.121 TrRot= 0.000209 -0.000053 0.000219 -1.111235 0.000367 1.111177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45347 0.00001 0.00000 0.00258 0.00248 1.45595 Y1 2.69032 0.00001 0.00000 0.01700 0.01780 2.70811 Z1 -2.86007 -0.00002 0.00000 0.01695 0.01782 -2.84225 X2 2.95969 0.00000 0.00000 -0.00211 -0.00187 2.95782 Y2 4.35048 -0.00003 0.00000 0.00829 0.00851 4.35899 Z2 -1.37993 0.00000 0.00000 0.03176 0.03293 -1.34700 X3 -0.91330 0.00003 0.00000 -0.00355 -0.00342 -0.91672 Y3 2.22546 -0.00002 0.00000 0.00931 0.00971 2.23518 Z3 -1.24911 -0.00001 0.00000 0.00635 0.00746 -1.24166 X4 -0.43142 -0.00002 0.00000 -0.01706 -0.01649 -0.44791 Y4 3.54040 0.00000 0.00000 0.00905 0.00869 3.54909 Z4 1.00340 0.00001 0.00000 0.00982 0.01128 1.01468 X5 -3.76762 0.00002 0.00000 -0.00008 0.00027 -3.76735 Y5 -0.73539 -0.00002 0.00000 0.00273 0.00252 -0.73287 Z5 1.14265 -0.00005 0.00000 0.00045 0.00104 1.14369 X6 -4.82554 0.00003 0.00000 0.00748 0.00770 -4.81784 Y6 -3.17235 -0.00003 0.00000 -0.00055 -0.00072 -3.17308 Z6 1.18832 0.00003 0.00000 0.00033 0.00029 1.18861 X7 -5.96861 0.00000 0.00000 -0.00279 -0.00249 -5.97109 Y7 0.93134 0.00004 0.00000 -0.00532 -0.00512 0.92623 Z7 0.26593 0.00000 0.00000 -0.00879 -0.00730 0.25863 X8 -7.23902 -0.00002 0.00000 0.00839 0.00832 -7.23070 Y8 -0.73022 0.00001 0.00000 -0.01167 -0.01084 -0.74106 Z8 -1.40621 -0.00003 0.00000 -0.01121 -0.01006 -1.41627 X9 -5.22954 -0.00001 0.00000 -0.00734 -0.00710 -5.23665 Y9 3.38210 -0.00002 0.00000 -0.00394 -0.00335 3.37875 Z9 -1.02523 0.00001 0.00000 -0.00915 -0.00697 -1.03221 X10 -3.03241 0.00002 0.00000 -0.00104 -0.00106 -3.03347 Y10 3.18928 -0.00002 0.00000 0.00315 0.00411 3.19338 Z10 -2.55811 -0.00002 0.00000 -0.00156 0.00020 -2.55791 X11 0.02361 0.00000 0.00000 -0.00699 -0.00644 0.01717 Y11 7.81281 0.00002 0.00000 0.00873 0.00890 7.82171 Z11 -0.68621 -0.00001 0.00000 0.01232 0.01510 -0.67110 X12 2.82880 0.00006 0.00000 -0.02970 -0.02869 2.80011 Y12 6.15405 -0.00002 0.00000 0.00916 0.00802 6.16208 Z12 2.77371 0.00005 0.00000 0.03175 0.03354 2.80725 X13 1.34629 -0.00001 0.00000 -0.01375 -0.01316 1.33313 Y13 5.50273 -0.00002 0.00000 0.00916 0.00888 5.51161 Z13 0.41987 0.00001 0.00000 0.02149 0.02330 0.44317 X14 -7.08657 -0.00002 0.00000 0.01300 0.01297 -7.07359 Y14 -3.17869 0.00002 0.00000 -0.01005 -0.00959 -3.18828 Z14 -0.32376 0.00002 0.00000 -0.00785 -0.00753 -0.33129 X15 -9.32791 -0.00001 0.00000 0.00838 0.00860 -9.31931 Y15 -3.67976 0.00001 0.00000 -0.01531 -0.01529 -3.69505 Z15 1.40994 0.00001 0.00000 -0.01534 -0.01482 1.39511 X16 -6.85732 0.00006 0.00000 0.02707 0.02659 -6.83073 Y16 -5.09913 0.00001 0.00000 -0.01206 -0.01092 -5.11005 Z16 -2.43133 -0.00007 0.00000 -0.00479 -0.00514 -2.43647 X17 2.51326 0.00001 0.00000 0.00325 0.00299 2.51625 Y17 0.95730 0.00000 0.00000 0.01861 0.01946 0.97676 Z17 -3.18864 0.00000 0.00000 0.01103 0.01116 -3.17748 X18 0.91168 0.00001 0.00000 0.00919 0.00885 0.92054 Y18 3.54854 0.00000 0.00000 0.02704 0.02846 3.57701 Z18 -4.65728 0.00001 0.00000 0.01964 0.02089 -4.63639 X19 -3.13602 0.00000 0.00000 -0.00708 -0.00639 -3.14241 Y19 -0.21317 0.00002 0.00000 0.00641 0.00553 -0.20763 Z19 3.03378 0.00002 0.00000 0.00184 0.00251 3.03629 X20 -7.18694 0.00000 0.00000 -0.00970 -0.00911 -7.19604 Y20 1.39519 0.00001 0.00000 -0.00746 -0.00772 1.38747 Z20 1.87849 0.00001 0.00000 -0.01330 -0.01145 1.86704 X21 -6.74958 -0.00004 0.00000 -0.00558 -0.00551 -6.75509 Y21 3.98736 0.00001 0.00000 -0.01090 -0.00982 3.97754 Z21 -2.27401 -0.00003 0.00000 -0.01498 -0.01235 -2.28636 X22 -4.94093 0.00000 0.00000 -0.01741 -0.01686 -4.95779 Y22 4.82963 0.00004 0.00000 -0.00129 -0.00119 4.82843 Z22 0.42107 0.00004 0.00000 -0.00952 -0.00691 0.41416 X23 -1.32636 0.00000 0.00000 -0.01521 -0.01440 -1.34076 Y23 8.56618 0.00001 0.00000 0.00916 0.00895 8.57513 Z23 0.68032 0.00000 0.00000 0.00413 0.00739 0.68771 X24 -0.98829 0.00001 0.00000 0.00285 0.00309 -0.98520 Y24 7.33242 0.00000 0.00000 0.00818 0.00898 7.34139 Z24 -2.41380 0.00001 0.00000 0.00653 0.00932 -2.40449 X25 1.42569 -0.00001 0.00000 -0.00443 -0.00387 1.42182 Y25 9.26663 -0.00001 0.00000 0.00853 0.00875 9.27538 Z25 -1.10514 0.00001 0.00000 0.02000 0.02303 -1.08211 X26 1.56483 0.00003 0.00000 -0.03825 -0.03696 1.52787 Y26 6.95138 -0.00001 0.00000 0.01766 0.01613 6.96751 Z26 4.19410 -0.00002 0.00000 0.01969 0.02195 4.21605 X27 4.26678 -0.00004 0.00000 -0.02046 -0.01944 4.24734 Y27 7.55787 -0.00004 0.00000 0.00240 0.00133 7.55920 Z27 2.31204 0.00003 0.00000 0.03976 0.04178 2.35382 X28 3.75465 -0.00005 0.00000 -0.04340 -0.04235 3.71230 Y28 4.49238 0.00005 0.00000 0.00724 0.00579 4.49817 Z28 3.56260 -0.00004 0.00000 0.04424 0.04533 3.60793 X29 -9.09445 -0.00001 0.00000 0.01083 0.01111 -9.08335 Y29 -5.50364 0.00002 0.00000 -0.01328 -0.01358 -5.51722 Z29 2.34591 0.00000 0.00000 -0.01211 -0.01223 2.33369 X30 -11.07592 0.00003 0.00000 0.01255 0.01259 -11.06333 Y30 -3.71408 0.00000 0.00000 -0.02236 -0.02188 -3.73596 Z30 0.31386 0.00001 0.00000 -0.02168 -0.02089 0.29297 X31 -9.47144 0.00000 0.00000 -0.00169 -0.00115 -9.47259 Y31 -2.21809 -0.00002 0.00000 -0.01390 -0.01435 -2.23244 Z31 2.85906 -0.00003 0.00000 -0.01784 -0.01681 2.84225 X32 -6.68781 0.00001 0.00000 0.02983 0.02937 -6.65843 Y32 -6.99419 -0.00006 0.00000 -0.01071 -0.00984 -7.00403 Z32 -1.63340 0.00001 0.00000 -0.00182 -0.00282 -1.63623 X33 -5.18115 -0.00004 0.00000 0.03004 0.02940 -5.15175 Y33 -4.66910 -0.00001 0.00000 -0.00832 -0.00691 -4.67601 Z33 -3.54506 0.00004 0.00000 0.00128 0.00080 -3.54426 X34 -8.53751 -0.00003 0.00000 0.03141 0.03074 -8.50676 Y34 -5.03635 0.00000 0.00000 -0.01870 -0.01707 -5.05342 Z34 -3.62796 -0.00003 0.00000 -0.01134 -0.01140 -3.63937 X35 -1.62180 0.00004 0.00000 0.01249 0.01214 -1.60967 Y35 -1.95545 0.00006 0.00000 0.00340 0.00436 -1.95109 Z35 -2.80839 0.00015 0.00000 0.00881 0.00865 -2.79974 X36 3.78369 -0.00031 0.00000 0.01950 0.02001 3.80370 Y36 -1.04995 -0.00009 0.00000 0.03481 0.03381 -1.01613 Z36 2.22074 0.00013 0.00000 -0.01407 -0.01481 2.20593 X37 3.55264 0.00001 0.00000 0.03291 0.03354 3.58618 Y37 0.98229 -0.00011 0.00000 0.03680 0.03582 1.01811 Z37 2.23461 -0.00002 0.00000 -0.04502 -0.04504 2.18956 X38 1.98104 -0.00023 0.00000 0.01905 0.01968 2.00072 Y38 -2.44969 0.00038 0.00000 0.06315 0.06186 -2.38783 Z38 3.41195 0.00007 0.00000 0.01701 0.01612 3.42807 X39 -1.54263 0.00004 0.00000 0.00406 0.00412 -1.53851 Y39 -0.55571 -0.00012 0.00000 0.00782 0.00809 -0.54762 Z39 -0.71185 -0.00011 0.00000 0.00586 0.00615 -0.70571 X40 0.52275 -0.00010 0.00000 0.00893 0.00899 0.53174 Y40 -2.17203 0.00009 0.00000 0.01786 0.01783 -2.15420 Z40 -0.18121 -0.00002 0.00000 0.01360 0.01302 -0.16819 X41 2.07311 0.00000 0.00000 0.00824 0.00878 2.08189 Y41 -4.48853 0.00008 0.00000 0.06420 0.06285 -4.42568 Z41 3.54189 -0.00002 0.00000 0.04832 0.04674 3.58863 X42 5.97073 0.00000 0.00000 0.00642 0.00665 5.97738 Y42 -1.98258 0.00007 0.00000 0.00364 0.00297 -1.97961 Z42 0.83365 -0.00001 0.00000 -0.01371 -0.01512 0.81854 X43 7.35803 0.00009 0.00000 0.01105 0.01114 7.36917 Y43 -0.25113 -0.00003 0.00000 -0.02030 -0.02056 -0.27169 Z43 -0.61055 -0.00004 0.00000 -0.03831 -0.03937 -0.64993 X44 6.72057 0.00018 0.00000 -0.01118 -0.01109 6.70948 Y44 -4.52118 -0.00007 0.00000 -0.00197 -0.00269 -4.52387 Z44 0.86736 -0.00009 0.00000 0.00807 0.00571 0.87307 X45 9.43849 -0.00010 0.00000 -0.00302 -0.00321 9.43528 Y45 -1.03951 0.00001 0.00000 -0.04924 -0.04916 -1.08868 Z45 -2.00010 0.00009 0.00000 -0.04327 -0.04495 -2.04504 X46 6.75859 0.00008 0.00000 0.02696 0.02715 6.78574 Y46 1.71050 -0.00010 0.00000 -0.01555 -0.01576 1.69475 Z46 -0.65577 -0.00001 0.00000 -0.05100 -0.05133 -0.70711 X47 8.80222 -0.00010 0.00000 -0.02486 -0.02504 8.77718 Y47 -5.30130 0.00009 0.00000 -0.03092 -0.03131 -5.33261 Z47 -0.51801 0.00005 0.00000 0.00337 0.00041 -0.51760 X48 5.68926 0.00006 0.00000 -0.01442 -0.01422 5.67504 Y48 -5.88941 0.00002 0.00000 0.01658 0.01554 -5.87386 Z48 1.98945 -0.00004 0.00000 0.02807 0.02544 2.01489 X49 10.16399 -0.00003 0.00000 -0.02176 -0.02208 10.14191 Y49 -3.56524 0.00002 0.00000 -0.05476 -0.05474 -3.61999 Z49 -1.95525 0.00001 0.00000 -0.02297 -0.02559 -1.98083 X50 10.49334 -0.00006 0.00000 0.00000 -0.00030 10.49304 Y50 0.31399 -0.00003 0.00000 -0.06781 -0.06742 0.24657 Z50 -3.11797 0.00005 0.00000 -0.06319 -0.06460 -3.18257 X51 9.37306 -0.00002 0.00000 -0.03832 -0.03860 9.33446 Y51 -7.26755 0.00001 0.00000 -0.03508 -0.03552 -7.30306 Z51 -0.47700 0.00001 0.00000 0.01962 0.01592 -0.46108 X52 11.79162 -0.00020 0.00000 -0.03349 -0.03402 11.75760 Y52 -4.18471 0.00006 0.00000 -0.07764 -0.07736 -4.26207 Z52 -3.03463 0.00011 0.00000 -0.02761 -0.03071 -3.06534 X53 0.54589 0.00062 0.00000 0.03716 0.03803 0.58392 Y53 -1.51694 -0.00028 0.00000 0.09062 0.08904 -1.42790 Z53 4.53242 -0.00030 0.00000 0.01327 0.01293 4.54535 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.089039 0.001800 NO RMS Displacement 0.023765 0.001200 NO Predicted change in Energy=-7.372911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775859 1.419990 -1.369428 2 8 0 1.567893 2.295534 -0.577590 3 6 0 -0.478792 1.165024 -0.522482 4 8 0 -0.232806 1.860184 0.672032 5 6 0 -1.982067 -0.411427 0.738743 6 8 0 -2.533799 -1.704529 0.761571 7 6 0 -3.151112 0.463135 0.271207 8 8 0 -3.814931 -0.420606 -0.615721 9 6 0 -2.766720 1.762728 -0.410907 10 8 0 -1.600636 1.669019 -1.218487 11 6 0 0.005921 4.122630 -0.218313 12 6 0 1.481629 3.247702 1.621497 13 6 0 0.706300 2.901968 0.370301 14 6 0 -3.727559 -1.715789 -0.042592 15 6 0 -4.914960 -1.988493 0.870911 16 6 0 -3.595901 -2.731460 -1.157410 17 1 0 1.339870 0.505744 -1.547604 18 1 0 0.490938 1.879613 -2.318459 19 1 0 -1.652138 -0.133200 1.740440 20 1 0 -3.800009 0.704468 1.122605 21 1 0 -3.571343 2.077526 -1.074239 22 1 0 -2.621533 2.529744 0.355059 23 1 0 -0.713860 4.518447 0.501132 24 1 0 -0.523799 3.867464 -1.135715 25 1 0 0.746727 4.894438 -0.435294 26 1 0 0.807107 3.671168 2.367412 27 1 0 2.245059 3.989675 1.382035 28 1 0 1.967220 2.368428 2.044456 29 1 0 -4.786934 -2.952727 1.366817 30 1 0 -5.837851 -2.012661 0.287774 31 1 0 -4.998474 -1.215378 1.637315 32 1 0 -3.501451 -3.733743 -0.734732 33 1 0 -2.708235 -2.498459 -1.743554 34 1 0 -4.482988 -2.703852 -1.793830 35 8 0 -0.838452 -1.050780 -1.348666 36 6 0 2.024889 -0.548867 1.300273 37 1 0 1.906317 0.527240 1.292462 38 6 0 1.073211 -1.278309 1.946547 39 6 0 -0.803054 -0.308841 -0.239977 40 8 0 0.295239 -1.155696 0.043676 41 1 0 1.119643 -2.356615 2.030665 42 6 0 3.176697 -1.054440 0.565563 43 6 0 3.910198 -0.147677 -0.210896 44 6 0 3.568442 -2.399574 0.593326 45 6 0 5.004832 -0.575913 -0.949623 46 1 0 3.598106 0.891941 -0.240307 47 6 0 4.663904 -2.823443 -0.143045 48 1 0 3.023416 -3.116188 1.197060 49 6 0 5.383077 -1.914240 -0.916731 50 1 0 5.562227 0.132933 -1.551091 51 1 0 4.962164 -3.865232 -0.113982 52 1 0 6.239082 -2.250818 -1.490991 53 1 0 0.321910 -0.773208 2.538269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926923 0.1485289 0.1129791 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 2827.8408223447 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 = 2827.7907225675 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= 1.70D-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= 0.999997 0.002055 0.000140 -0.001397 Ang= 0.29 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= 32630412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 259. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 3252 1897. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 259. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2963 798. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286900 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000010049 0.000040362 0.000010031 2 8 -0.000134068 0.000054723 -0.000059207 3 6 0.000021509 0.000020455 -0.000008495 4 8 0.000014223 0.000007075 -0.000059008 5 6 -0.000001257 0.000008465 0.000009338 6 8 -0.000002867 -0.000023442 0.000011165 7 6 0.000008867 0.000003562 0.000010424 8 8 0.000007104 0.000001857 0.000000937 9 6 0.000001856 0.000018478 0.000004374 10 8 -0.000007398 -0.000000169 0.000030404 11 6 -0.000011977 0.000013971 0.000013974 12 6 0.000032474 -0.000033469 0.000068318 13 6 0.000010031 -0.000033923 0.000021216 14 6 -0.000013364 0.000018069 0.000006826 15 6 0.000000956 0.000005304 -0.000008354 16 6 0.000020264 0.000017885 -0.000018132 17 1 -0.000007021 0.000007851 0.000005939 18 1 0.000009573 -0.000014849 0.000042846 19 1 0.000021312 -0.000012284 -0.000015869 20 1 0.000009119 -0.000006514 -0.000013854 21 1 0.000022287 -0.000007476 0.000006090 22 1 -0.000015547 -0.000020081 -0.000022392 23 1 0.000035230 -0.000013108 -0.000041880 24 1 0.000031332 0.000007375 0.000050487 25 1 -0.000032132 -0.000013415 0.000011681 26 1 0.000090101 -0.000030870 -0.000093378 27 1 -0.000066292 -0.000058286 0.000042893 28 1 -0.000106589 0.000097461 -0.000089183 29 1 -0.000001632 0.000007573 0.000000885 30 1 0.000016988 -0.000004613 0.000010989 31 1 0.000000815 -0.000016237 -0.000020127 32 1 -0.000001137 -0.000010302 -0.000000460 33 1 -0.000036016 0.000001395 0.000020888 34 1 -0.000003912 0.000001041 -0.000008709 35 8 0.000046031 0.000003511 0.000076453 36 6 0.000095791 -0.000003200 -0.000059367 37 1 0.000040675 -0.000358534 0.000084412 38 6 0.000305884 -0.000196000 -0.000076018 39 6 -0.000015572 -0.000006877 0.000001853 40 8 -0.000029457 0.000056795 0.000011276 41 1 0.000004984 0.000353747 -0.000039013 42 6 0.000092881 -0.000089182 -0.000068746 43 6 0.000143754 -0.000199851 -0.000043576 44 6 0.000168035 0.000123252 -0.000136821 45 6 -0.000147858 -0.000137461 0.000133905 46 1 0.000125659 -0.000230493 -0.000018174 47 6 -0.000140743 0.000159258 0.000047432 48 1 0.000091727 0.000127431 -0.000124078 49 6 -0.000102936 0.000127524 0.000063423 50 1 -0.000101163 -0.000129814 0.000126240 51 1 -0.000086898 0.000256978 0.000000399 52 1 -0.000246329 0.000103162 0.000161909 53 1 -0.000147246 0.000005891 -0.000062164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358534 RMS 0.000085994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 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 9 10 11 12 13 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12346 0.00001 0.00033 0.00048 0.00064 Eigenvalues --- 0.00089 0.00109 0.00140 0.00159 0.00180 Eigenvalues --- 0.00188 0.00248 0.00272 0.00304 0.00386 Eigenvalues --- 0.00457 0.00532 0.00597 0.00658 0.00834 Eigenvalues --- 0.00850 0.00905 0.01201 0.01465 0.01485 Eigenvalues --- 0.01520 0.01890 0.01915 0.02009 0.02585 Eigenvalues --- 0.02645 0.02915 0.03050 0.03261 0.03386 Eigenvalues --- 0.03495 0.03767 0.03960 0.04349 0.04614 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05497 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06565 0.06751 0.06973 Eigenvalues --- 0.07288 0.07534 0.07809 0.08159 0.08667 Eigenvalues --- 0.08892 0.09358 0.09635 0.09797 0.10259 Eigenvalues --- 0.10334 0.10515 0.10601 0.10710 0.11136 Eigenvalues --- 0.11475 0.11811 0.11976 0.12393 0.12700 Eigenvalues --- 0.13098 0.13293 0.13755 0.14718 0.14962 Eigenvalues --- 0.15662 0.16431 0.17801 0.18453 0.18474 Eigenvalues --- 0.19415 0.19738 0.20734 0.20760 0.21149 Eigenvalues --- 0.21961 0.22382 0.23094 0.23520 0.24403 Eigenvalues --- 0.24811 0.26221 0.26867 0.30789 0.32595 Eigenvalues --- 0.33175 0.36522 0.37684 0.37959 0.42003 Eigenvalues --- 0.43989 0.45690 0.45932 0.49141 0.49689 Eigenvalues --- 0.50199 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63383 0.66656 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75783 Eigenvalues --- 0.76204 0.78575 0.78836 0.79210 0.80694 Eigenvalues --- 0.80968 0.83276 0.83837 0.84700 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87622 0.88605 Eigenvalues --- 0.89596 0.90118 0.91453 0.93387 0.94039 Eigenvalues --- 1.00727 1.02753 1.04036 1.10787 1.14092 Eigenvalues --- 1.28795 1.30667 1.33314 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71868 0.40987 -0.23407 -0.23038 -0.22181 Z38 Y39 Z35 Y35 Y40 1 -0.21176 -0.14538 -0.13286 0.12884 0.12635 RFO step: Lambda0=3.504033383D-08 Lambda=-1.17794350D-05. Linear search not attempted -- option 19 set. TrRot= 0.000242 0.000255 0.000398 -0.581890 0.000104 0.581879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45595 -0.00001 0.00000 -0.00549 -0.00546 1.45049 Y1 2.70811 0.00004 0.00000 0.01242 0.01283 2.72094 Z1 -2.84225 0.00001 0.00000 0.00341 0.00383 -2.83841 X2 2.95782 -0.00013 0.00000 -0.00787 -0.00770 2.95012 Y2 4.35899 0.00005 0.00000 0.01283 0.01313 4.37212 Z2 -1.34700 -0.00006 0.00000 0.00494 0.00533 -1.34167 X3 -0.91672 0.00002 0.00000 -0.00514 -0.00498 -0.92170 Y3 2.23518 0.00002 0.00000 0.00780 0.00814 2.24331 Z3 -1.24166 -0.00001 0.00000 0.00268 0.00328 -1.23837 X4 -0.44791 0.00001 0.00000 -0.00854 -0.00817 -0.45608 Y4 3.54909 0.00001 0.00000 0.00846 0.00866 3.55776 Z4 1.01468 -0.00006 0.00000 0.00273 0.00337 1.01805 X5 -3.76735 0.00000 0.00000 0.00103 0.00137 -3.76598 Y5 -0.73287 0.00001 0.00000 0.00046 0.00069 -0.73218 Z5 1.14369 0.00001 0.00000 0.00190 0.00258 1.14627 X6 -4.81784 0.00000 0.00000 0.00638 0.00669 -4.81115 Y6 -3.17308 -0.00002 0.00000 -0.00198 -0.00174 -3.17481 Z6 1.18861 0.00001 0.00000 -0.00048 0.00016 1.18877 X7 -5.97109 0.00001 0.00000 -0.00220 -0.00192 -5.97301 Y7 0.92623 0.00000 0.00000 -0.00404 -0.00373 0.92249 Z7 0.25863 0.00001 0.00000 0.00116 0.00213 0.26076 X8 -7.23070 0.00001 0.00000 0.00290 0.00302 -7.22768 Y8 -0.74106 0.00000 0.00000 -0.00578 -0.00536 -0.74642 Z8 -1.41627 0.00000 0.00000 -0.00085 0.00014 -1.41614 X9 -5.23665 0.00000 0.00000 -0.00759 -0.00740 -5.24404 Y9 3.37875 0.00002 0.00000 -0.00186 -0.00149 3.37726 Z9 -1.03221 0.00000 0.00000 0.00224 0.00329 -1.02891 X10 -3.03347 -0.00001 0.00000 -0.00694 -0.00688 -3.04035 Y10 3.19338 0.00000 0.00000 0.00342 0.00386 3.19724 Z10 -2.55791 0.00003 0.00000 0.00251 0.00336 -2.55455 X11 0.01717 -0.00001 0.00000 -0.01227 -0.01199 0.00518 Y11 7.82171 0.00001 0.00000 0.00919 0.00948 7.83119 Z11 -0.67110 0.00001 0.00000 0.00376 0.00461 -0.66650 X12 2.80011 0.00003 0.00000 -0.01270 -0.01214 2.78797 Y12 6.16208 -0.00003 0.00000 0.01055 0.01061 6.17269 Z12 2.80725 0.00007 0.00000 0.00541 0.00592 2.81317 X13 1.33313 0.00001 0.00000 -0.01045 -0.01011 1.32302 Y13 5.51161 -0.00003 0.00000 0.01040 0.01062 5.52223 Z13 0.44317 0.00002 0.00000 0.00421 0.00481 0.44798 X14 -7.07359 -0.00001 0.00000 0.00838 0.00855 -7.06504 Y14 -3.18828 0.00002 0.00000 -0.00651 -0.00616 -3.19444 Z14 -0.33129 0.00001 0.00000 -0.00334 -0.00251 -0.33380 X15 -9.31931 0.00000 0.00000 0.00805 0.00837 -9.31094 Y15 -3.69505 0.00001 0.00000 -0.01518 -0.01490 -3.70995 Z15 1.39511 -0.00001 0.00000 -0.00649 -0.00549 1.38962 X16 -6.83073 0.00002 0.00000 0.01564 0.01561 -6.81512 Y16 -5.11005 0.00002 0.00000 -0.00292 -0.00244 -5.11249 Z16 -2.43647 -0.00002 0.00000 -0.00585 -0.00515 -2.44162 X17 2.51625 -0.00001 0.00000 -0.00335 -0.00338 2.51288 Y17 0.97676 0.00001 0.00000 0.01418 0.01459 0.99134 Z17 -3.17748 0.00001 0.00000 0.00191 0.00214 -3.17534 X18 0.92054 0.00001 0.00000 -0.00665 -0.00677 0.91376 Y18 3.57701 -0.00001 0.00000 0.01333 0.01384 3.59084 Z18 -4.63639 0.00004 0.00000 0.00425 0.00477 -4.63162 X19 -3.14241 0.00002 0.00000 -0.00164 -0.00113 -3.14354 Y19 -0.20763 -0.00001 0.00000 0.00024 0.00036 -0.20727 Z19 3.03629 -0.00002 0.00000 0.00276 0.00342 3.03971 X20 -7.19604 0.00001 0.00000 -0.00446 -0.00404 -7.20008 Y20 1.38747 -0.00001 0.00000 -0.00786 -0.00763 1.37984 Z20 1.86704 -0.00001 0.00000 0.00050 0.00161 1.86864 X21 -6.75509 0.00002 0.00000 -0.00872 -0.00863 -6.76373 Y21 3.97754 -0.00001 0.00000 -0.00525 -0.00478 3.97276 Z21 -2.28636 0.00001 0.00000 0.00200 0.00321 -2.28315 X22 -4.95779 -0.00002 0.00000 -0.01157 -0.01124 -4.96903 Y22 4.82843 -0.00002 0.00000 -0.00152 -0.00124 4.82719 Z22 0.41416 -0.00002 0.00000 0.00257 0.00368 0.41784 X23 -1.34076 0.00004 0.00000 -0.01780 -0.01740 -1.35816 Y23 8.57513 -0.00001 0.00000 0.00439 0.00462 8.57975 Z23 0.68771 -0.00004 0.00000 0.00060 0.00161 0.68932 X24 -0.98520 0.00003 0.00000 -0.00623 -0.00611 -0.99131 Y24 7.34139 0.00001 0.00000 0.00930 0.00970 7.35109 Z24 -2.40449 0.00005 0.00000 0.00046 0.00137 -2.40312 X25 1.42182 -0.00003 0.00000 -0.01464 -0.01438 1.40744 Y25 9.27538 -0.00001 0.00000 0.01302 0.01332 9.28870 Z25 -1.08211 0.00001 0.00000 0.00958 0.01039 -1.07172 X26 1.52787 0.00009 0.00000 -0.00972 -0.00903 1.51884 Y26 6.96751 -0.00003 0.00000 0.02742 0.02742 6.99493 Z26 4.21605 -0.00009 0.00000 -0.00237 -0.00171 4.21435 X27 4.24734 -0.00007 0.00000 -0.00027 0.00026 4.24761 Y27 7.55920 -0.00006 0.00000 -0.00358 -0.00351 7.55570 Z27 2.35382 0.00004 0.00000 0.00367 0.00413 2.35795 X28 3.71230 -0.00011 0.00000 -0.03007 -0.02946 3.68285 Y28 4.49817 0.00010 0.00000 0.00696 0.00697 4.50514 Z28 3.60793 -0.00009 0.00000 0.01527 0.01561 3.62354 X29 -9.08335 0.00000 0.00000 0.01450 0.01488 -9.06847 Y29 -5.51722 0.00001 0.00000 -0.01340 -0.01317 -5.53040 Z29 2.33369 0.00000 0.00000 -0.00491 -0.00404 2.32965 X30 -11.06333 0.00002 0.00000 0.01011 0.01033 -11.05300 Y30 -3.73596 0.00000 0.00000 -0.02367 -0.02331 -3.75927 Z30 0.29297 0.00001 0.00000 -0.00878 -0.00764 0.28533 X31 -9.47259 0.00000 0.00000 -0.00056 -0.00010 -9.47268 Y31 -2.23244 -0.00002 0.00000 -0.01513 -0.01492 -2.24737 Z31 2.84225 -0.00002 0.00000 -0.00799 -0.00689 2.83536 X32 -6.65843 0.00000 0.00000 0.01906 0.01908 -6.63935 Y32 -7.00403 -0.00001 0.00000 -0.00398 -0.00355 -7.00758 Z32 -1.63623 0.00000 0.00000 -0.00879 -0.00821 -1.64444 X33 -5.15175 -0.00004 0.00000 0.01570 0.01558 -5.13617 Y33 -4.67601 0.00000 0.00000 0.00295 0.00347 -4.67254 Z33 -3.54426 0.00002 0.00000 -0.00314 -0.00256 -3.54682 X34 -8.50676 0.00000 0.00000 0.01702 0.01689 -8.48988 Y34 -5.05342 0.00000 0.00000 -0.00476 -0.00420 -5.05762 Z34 -3.63937 -0.00001 0.00000 -0.00786 -0.00701 -3.64638 X35 -1.60967 0.00005 0.00000 0.00772 0.00770 -1.60197 Y35 -1.95109 0.00000 0.00000 0.00411 0.00455 -1.94654 Z35 -2.79974 0.00008 0.00000 0.00565 0.00607 -2.79367 X36 3.80370 0.00010 0.00000 0.01710 0.01752 3.82123 Y36 -1.01613 0.00000 0.00000 0.01595 0.01603 -1.00010 Z36 2.20593 -0.00006 0.00000 -0.00385 -0.00384 2.20210 X37 3.58618 0.00004 0.00000 0.02767 0.02811 3.61429 Y37 1.01811 -0.00036 0.00000 0.01616 0.01625 1.03436 Z37 2.18956 0.00008 0.00000 -0.01481 -0.01467 2.17490 X38 2.00072 0.00031 0.00000 0.01148 0.01200 2.01272 Y38 -2.38783 -0.00020 0.00000 0.03174 0.03178 -2.35606 Z38 3.42807 -0.00008 0.00000 0.00533 0.00542 3.43349 X39 -1.53851 -0.00002 0.00000 0.00210 0.00227 -1.53624 Y39 -0.54762 -0.00001 0.00000 0.00659 0.00690 -0.54072 Z39 -0.70571 0.00000 0.00000 0.00365 0.00416 -0.70155 X40 0.53174 -0.00003 0.00000 0.00793 0.00813 0.53987 Y40 -2.15420 0.00006 0.00000 0.01433 0.01459 -2.13961 Z40 -0.16819 0.00001 0.00000 0.00689 0.00712 -0.16106 X41 2.08189 0.00000 0.00000 0.00369 0.00420 2.08609 Y41 -4.42568 0.00035 0.00000 0.03375 0.03377 -4.39191 Z41 3.58863 -0.00004 0.00000 0.01981 0.01977 3.60840 X42 5.97738 0.00009 0.00000 0.00921 0.00950 5.98688 Y42 -1.97961 -0.00009 0.00000 -0.00147 -0.00133 -1.98094 Z42 0.81854 -0.00007 0.00000 -0.00221 -0.00245 0.81609 X43 7.36917 0.00014 0.00000 0.02268 0.02286 7.39203 Y43 -0.27169 -0.00020 0.00000 -0.01341 -0.01320 -0.28489 Z43 -0.64993 -0.00004 0.00000 -0.00207 -0.00233 -0.65226 X44 6.70948 0.00017 0.00000 -0.01379 -0.01352 6.69596 Y44 -4.52387 0.00012 0.00000 -0.00680 -0.00667 -4.53055 Z44 0.87307 -0.00014 0.00000 -0.00484 -0.00529 0.86778 X45 9.43528 -0.00015 0.00000 0.01371 0.01377 9.44905 Y45 -1.08868 -0.00014 0.00000 -0.02978 -0.02951 -1.11819 Z45 -2.04504 0.00013 0.00000 -0.00355 -0.00404 -2.04908 X46 6.78574 0.00013 0.00000 0.04031 0.04051 6.82625 Y46 1.69475 -0.00023 0.00000 -0.00902 -0.00880 1.68595 Z46 -0.70711 -0.00002 0.00000 -0.00119 -0.00129 -0.70839 X47 8.77718 -0.00014 0.00000 -0.02354 -0.02341 8.75377 Y47 -5.33261 0.00016 0.00000 -0.02345 -0.02326 -5.35587 Z47 -0.51760 0.00005 0.00000 -0.00722 -0.00789 -0.52549 X48 5.67504 0.00009 0.00000 -0.02599 -0.02564 5.64940 Y48 -5.87386 0.00013 0.00000 0.00158 0.00166 -5.87221 Z48 2.01489 -0.00012 0.00000 -0.00703 -0.00746 2.00743 X49 10.14191 -0.00010 0.00000 -0.00945 -0.00942 10.13248 Y49 -3.61999 0.00013 0.00000 -0.03484 -0.03458 -3.65457 Z49 -1.98083 0.00006 0.00000 -0.00618 -0.00687 -1.98770 X50 10.49304 -0.00010 0.00000 0.02485 0.02482 10.51786 Y50 0.24657 -0.00013 0.00000 -0.03866 -0.03834 0.20822 Z50 -3.18257 0.00013 0.00000 -0.00254 -0.00304 -3.18561 X51 9.33446 -0.00009 0.00000 -0.04212 -0.04200 9.29246 Y51 -7.30306 0.00026 0.00000 -0.02757 -0.02739 -7.33046 Z51 -0.46108 0.00000 0.00000 -0.01023 -0.01106 -0.47214 X52 11.75760 -0.00025 0.00000 -0.01739 -0.01747 11.74013 Y52 -4.26207 0.00010 0.00000 -0.04804 -0.04774 -4.30982 Z52 -3.06534 0.00016 0.00000 -0.00818 -0.00905 -3.07439 X53 0.58392 -0.00015 0.00000 0.00726 0.00788 0.59180 Y53 -1.42790 0.00001 0.00000 0.04516 0.04515 -1.38274 Z53 4.54535 -0.00006 0.00000 -0.00707 -0.00681 4.53855 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.047742 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-6.056787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769998 1.425441 -1.370408 2 8 0 1.558867 2.304328 -0.579332 3 6 0 -0.484001 1.167001 -0.523477 4 8 0 -0.241372 1.865254 0.669781 5 6 0 -1.980810 -0.414080 0.740164 6 8 0 -2.527009 -1.709563 0.764116 7 6 0 -3.153331 0.454772 0.270501 8 8 0 -3.812519 -0.432921 -0.615889 9 6 0 -2.774448 1.755020 -0.413446 10 8 0 -1.607767 1.665027 -1.220609 11 6 0 -0.009260 4.126893 -0.224244 12 6 0 1.467869 3.259219 1.618207 13 6 0 0.694567 2.909448 0.366957 14 6 0 -3.719600 -1.727217 -0.041641 15 6 0 -4.906663 -2.005273 0.870608 16 6 0 -3.581892 -2.742779 -1.155869 17 1 0 1.337055 0.512975 -1.547613 18 1 0 0.483585 1.883163 -2.319878 19 1 0 -1.652965 -0.133408 1.741822 20 1 0 -3.803994 0.694318 1.121042 21 1 0 -3.580256 2.065098 -1.077565 22 1 0 -2.633041 2.523940 0.351264 23 1 0 -0.732843 4.520000 0.492727 24 1 0 -0.535169 3.868973 -1.142956 25 1 0 0.728688 4.901861 -0.439530 26 1 0 0.793930 3.691608 2.359137 27 1 0 2.236389 3.994892 1.376505 28 1 0 1.946076 2.379815 2.048077 29 1 0 -4.773262 -2.967344 1.369170 30 1 0 -5.828335 -2.036951 0.286229 31 1 0 -4.996413 -1.230892 1.634761 32 1 0 -3.483571 -3.744620 -0.732855 33 1 0 -2.694641 -2.505921 -1.740939 34 1 0 -4.468239 -2.719191 -1.793480 35 8 0 -0.832146 -1.053007 -1.343958 36 6 0 2.034833 -0.533870 1.299252 37 1 0 1.919607 0.542107 1.283609 38 6 0 1.081602 -1.255734 1.951659 39 6 0 -0.801377 -0.307624 -0.237716 40 8 0 0.301717 -1.147537 0.049331 41 1 0 1.126148 -2.332731 2.045465 42 6 0 3.183632 -1.047655 0.566469 43 6 0 3.922470 -0.147099 -0.211546 44 6 0 3.566024 -2.394801 0.595400 45 6 0 5.013367 -0.583124 -0.950147 46 1 0 3.617534 0.894180 -0.242470 47 6 0 4.657322 -2.826601 -0.141325 48 1 0 3.015961 -3.107014 1.199269 49 6 0 5.382155 -1.923339 -0.916096 50 1 0 5.575254 0.121083 -1.552353 51 1 0 4.947932 -3.869944 -0.111872 52 1 0 6.234748 -2.266218 -1.490701 53 1 0 0.326921 -0.744008 2.535795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2918879 0.1486182 0.1129150 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 2827.3968118227 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 = 2827.3467550721 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= 1.69D-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 0.000912 0.000011 -0.001047 Ang= 0.16 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= 32729427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3141 2274. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3302 329. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286892 A.U. after 11 cycles NFock= 11 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 -0.000029013 0.000013984 0.000006020 2 8 -0.000048923 0.000005013 0.000025449 3 6 0.000011433 0.000015330 -0.000003820 4 8 0.000034553 0.000011725 -0.000029232 5 6 -0.000005778 -0.000002359 -0.000011597 6 8 0.000032802 0.000015064 0.000005358 7 6 0.000006058 -0.000001442 0.000006534 8 8 -0.000005664 -0.000024272 0.000007806 9 6 0.000013938 -0.000004059 -0.000009183 10 8 0.000005220 -0.000004033 0.000018478 11 6 0.000027475 -0.000012108 0.000024045 12 6 -0.000079406 0.000041657 -0.000083087 13 6 0.000023804 0.000030990 0.000023961 14 6 -0.000010135 -0.000009676 -0.000008766 15 6 0.000057057 -0.000024926 -0.000035849 16 6 0.000000455 -0.000025601 0.000020361 17 1 0.000019616 -0.000021365 -0.000002152 18 1 0.000003791 -0.000000752 0.000011454 19 1 -0.000011770 0.000000885 -0.000000817 20 1 0.000007584 0.000000280 -0.000001577 21 1 0.000017222 -0.000009675 0.000009444 22 1 0.000011688 -0.000007570 -0.000010617 23 1 0.000003519 -0.000003880 0.000005573 24 1 -0.000012566 -0.000007867 -0.000012392 25 1 0.000006234 -0.000007224 0.000007842 26 1 -0.000032075 0.000002370 0.000033286 27 1 0.000010495 0.000031842 -0.000031546 28 1 0.000063011 -0.000122224 0.000059151 29 1 0.000014868 -0.000028251 0.000004702 30 1 -0.000079242 0.000008324 -0.000051956 31 1 0.000001090 0.000071816 0.000073434 32 1 -0.000002723 0.000031111 -0.000008350 33 1 0.000015812 -0.000004088 -0.000006064 34 1 -0.000011236 -0.000004776 -0.000002189 35 8 0.000010692 -0.000036489 -0.000017254 36 6 -0.000142769 0.000002082 0.000150201 37 1 -0.000012345 -0.000036608 0.000000455 38 6 -0.000624323 0.000480141 0.000152920 39 6 0.000016318 0.000006334 0.000041055 40 8 -0.000002157 -0.000005719 -0.000085845 41 1 -0.000010566 -0.000049277 0.000013256 42 6 -0.000084254 0.000146846 0.000029117 43 6 -0.000094584 0.000040375 0.000030833 44 6 -0.000023923 -0.000091155 0.000005208 45 6 0.000012138 0.000121935 -0.000005782 46 1 -0.000029483 0.000062376 -0.000011082 47 6 0.000055965 0.000039683 -0.000020567 48 1 0.000022890 -0.000014122 -0.000011832 49 6 -0.000020794 -0.000119900 0.000027169 50 1 -0.000020819 0.000010057 0.000002301 51 1 0.000039750 -0.000122568 -0.000000695 52 1 0.000048846 -0.000035228 -0.000012600 53 1 0.000800225 -0.000353004 -0.000320562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800225 RMS 0.000105453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 24 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 8 9 10 11 12 13 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12347 -0.00003 0.00026 0.00045 0.00067 Eigenvalues --- 0.00092 0.00107 0.00140 0.00160 0.00180 Eigenvalues --- 0.00188 0.00248 0.00272 0.00304 0.00385 Eigenvalues --- 0.00455 0.00533 0.00596 0.00658 0.00835 Eigenvalues --- 0.00851 0.00909 0.01201 0.01465 0.01487 Eigenvalues --- 0.01520 0.01890 0.01916 0.02024 0.02585 Eigenvalues --- 0.02645 0.02921 0.03050 0.03262 0.03389 Eigenvalues --- 0.03495 0.03767 0.03960 0.04349 0.04615 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05497 0.05623 0.05811 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06565 0.06750 0.06973 Eigenvalues --- 0.07288 0.07535 0.07809 0.08160 0.08667 Eigenvalues --- 0.08892 0.09358 0.09635 0.09797 0.10259 Eigenvalues --- 0.10335 0.10515 0.10601 0.10711 0.11137 Eigenvalues --- 0.11476 0.11811 0.11976 0.12395 0.12711 Eigenvalues --- 0.13098 0.13293 0.13755 0.14718 0.14963 Eigenvalues --- 0.15662 0.16436 0.17801 0.18458 0.18475 Eigenvalues --- 0.19416 0.19739 0.20734 0.20760 0.21149 Eigenvalues --- 0.21962 0.22383 0.23095 0.23520 0.24404 Eigenvalues --- 0.24812 0.26221 0.26867 0.30789 0.32594 Eigenvalues --- 0.33175 0.36522 0.37684 0.37959 0.42002 Eigenvalues --- 0.43989 0.45690 0.45933 0.49141 0.49689 Eigenvalues --- 0.50199 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63384 0.66656 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75783 Eigenvalues --- 0.76205 0.78576 0.78836 0.79210 0.80695 Eigenvalues --- 0.80967 0.83276 0.83838 0.84701 0.85134 Eigenvalues --- 0.85416 0.85805 0.86853 0.87622 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93387 0.94042 Eigenvalues --- 1.00729 1.02753 1.04039 1.10788 1.14092 Eigenvalues --- 1.28804 1.30668 1.33317 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71862 0.40984 -0.23400 -0.23045 -0.22189 Z38 Y39 Z35 Y35 Y40 1 -0.21195 -0.14538 -0.13292 0.12884 0.12640 RFO step: Lambda0=1.017866347D-13 Lambda=-3.33764750D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.165 TrRot= 0.000353 0.000288 0.000386 -1.090786 0.000313 1.090676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45049 -0.00003 0.00000 0.00962 0.00987 1.46036 Y1 2.72094 0.00001 0.00000 0.01661 0.01752 2.73846 Z1 -2.83841 0.00001 0.00000 0.01824 0.01917 -2.81924 X2 2.95012 -0.00005 0.00000 0.00131 0.00196 2.95208 Y2 4.37212 0.00001 0.00000 0.01470 0.01503 4.38715 Z2 -1.34167 0.00003 0.00000 0.02864 0.02981 -1.31185 X3 -0.92170 0.00001 0.00000 0.00296 0.00338 -0.91832 Y3 2.24331 0.00002 0.00000 0.01064 0.01137 2.25469 Z3 -1.23837 0.00000 0.00000 0.00669 0.00783 -1.23054 X4 -0.45608 0.00003 0.00000 -0.01218 -0.01128 -0.46736 Y4 3.55776 0.00001 0.00000 0.01325 0.01330 3.57106 Z4 1.01805 -0.00003 0.00000 0.00841 0.00985 1.02791 X5 -3.76598 -0.00001 0.00000 0.00515 0.00559 -3.76040 Y5 -0.73218 0.00000 0.00000 0.00620 0.00658 -0.72559 Z5 1.14627 -0.00001 0.00000 0.00176 0.00249 1.14876 X6 -4.81115 0.00003 0.00000 0.01486 0.01503 -4.79611 Y6 -3.17481 0.00002 0.00000 0.00222 0.00271 -3.17211 Z6 1.18877 0.00001 0.00000 0.00558 0.00578 1.19454 X7 -5.97301 0.00001 0.00000 0.00240 0.00289 -5.97012 Y7 0.92249 0.00000 0.00000 -0.00551 -0.00463 0.91786 Z7 0.26076 0.00001 0.00000 -0.01245 -0.01094 0.24982 X8 -7.22768 -0.00001 0.00000 0.01736 0.01742 -7.21027 Y8 -0.74642 -0.00002 0.00000 -0.01582 -0.01434 -0.76076 Z8 -1.41614 0.00001 0.00000 -0.01370 -0.01249 -1.42863 X9 -5.24404 0.00001 0.00000 -0.00208 -0.00150 -5.24555 Y9 3.37726 0.00000 0.00000 -0.00544 -0.00429 3.37297 Z9 -1.02891 -0.00001 0.00000 -0.01542 -0.01334 -1.04226 X10 -3.04035 0.00001 0.00000 0.00644 0.00678 -3.03357 Y10 3.19724 0.00000 0.00000 0.00235 0.00368 3.20092 Z10 -2.55455 0.00002 0.00000 -0.00419 -0.00248 -2.55703 X11 0.00518 0.00003 0.00000 -0.00587 -0.00474 0.00043 Y11 7.83119 -0.00001 0.00000 0.01240 0.01287 7.84407 Z11 -0.66650 0.00002 0.00000 0.00863 0.01119 -0.65530 X12 2.78797 -0.00008 0.00000 -0.02654 -0.02509 2.76288 Y12 6.17269 0.00004 0.00000 0.01617 0.01536 6.18805 Z12 2.81317 -0.00008 0.00000 0.02775 0.02945 2.84262 X13 1.32302 0.00002 0.00000 -0.01071 -0.00967 1.31335 Y13 5.52223 0.00003 0.00000 0.01438 0.01439 5.53662 Z13 0.44798 0.00002 0.00000 0.01846 0.02019 0.46817 X14 -7.06504 -0.00001 0.00000 0.02301 0.02295 -7.04209 Y14 -3.19444 -0.00001 0.00000 -0.01226 -0.01110 -3.20553 Z14 -0.33380 -0.00001 0.00000 -0.00633 -0.00581 -0.33962 X15 -9.31094 0.00006 0.00000 0.01622 0.01635 -9.29458 Y15 -3.70995 -0.00002 0.00000 -0.01735 -0.01641 -3.72636 Z15 1.38962 -0.00004 0.00000 -0.01680 -0.01611 1.37351 X16 -6.81512 0.00000 0.00000 0.04324 0.04268 -6.77245 Y16 -5.11249 -0.00003 0.00000 -0.01762 -0.01591 -5.12840 Z16 -2.44162 0.00002 0.00000 0.00094 0.00088 -2.44074 X17 2.51288 0.00002 0.00000 0.01296 0.01296 2.52584 Y17 0.99134 -0.00002 0.00000 0.01857 0.01946 1.01080 Z17 -3.17534 0.00000 0.00000 0.01903 0.01933 -3.15601 X18 0.91376 0.00000 0.00000 0.01692 0.01700 0.93076 Y18 3.59084 0.00000 0.00000 0.02006 0.02152 3.61237 Z18 -4.63162 0.00001 0.00000 0.01776 0.01902 -4.61260 X19 -3.14354 -0.00001 0.00000 -0.00269 -0.00191 -3.14545 Y19 -0.20727 0.00000 0.00000 0.01366 0.01345 -0.19382 Z19 3.03971 0.00000 0.00000 0.00229 0.00308 3.04279 X20 -7.20008 0.00001 0.00000 -0.00710 -0.00633 -7.20641 Y20 1.37984 0.00000 0.00000 -0.00622 -0.00565 1.37419 Z20 1.86864 0.00000 0.00000 -0.01954 -0.01774 1.85091 X21 -6.76373 0.00002 0.00000 0.00138 0.00183 -6.76189 Y21 3.97276 -0.00001 0.00000 -0.01578 -0.01410 3.95865 Z21 -2.28315 0.00001 0.00000 -0.02435 -0.02189 -2.30504 X22 -4.96903 0.00001 0.00000 -0.01588 -0.01494 -4.98397 Y22 4.82719 -0.00001 0.00000 -0.00067 0.00006 4.82725 Z22 0.41784 -0.00001 0.00000 -0.01767 -0.01522 0.40262 X23 -1.35816 0.00000 0.00000 -0.01426 -0.01286 -1.37102 Y23 8.57975 0.00000 0.00000 0.01272 0.01297 8.59272 Z23 0.68932 0.00001 0.00000 0.00020 0.00317 0.69249 X24 -0.99131 -0.00001 0.00000 0.00405 0.00487 -0.98645 Y24 7.35109 -0.00001 0.00000 0.00994 0.01101 7.36210 Z24 -2.40312 -0.00001 0.00000 0.00339 0.00596 -2.39716 X25 1.40744 0.00001 0.00000 -0.00447 -0.00324 1.40420 Y25 9.28870 -0.00001 0.00000 0.01293 0.01335 9.30206 Z25 -1.07172 0.00001 0.00000 0.01507 0.01783 -1.05389 X26 1.51884 -0.00003 0.00000 -0.03592 -0.03418 1.48466 Y26 6.99493 0.00000 0.00000 0.01990 0.01885 7.01377 Z26 4.21435 0.00003 0.00000 0.01761 0.01973 4.23407 X27 4.24761 0.00001 0.00000 -0.02156 -0.02002 4.22758 Y27 7.55570 0.00003 0.00000 0.01388 0.01303 7.56873 Z27 2.35795 -0.00003 0.00000 0.03547 0.03735 2.39529 X28 3.68285 0.00006 0.00000 -0.03477 -0.03338 3.64946 Y28 4.50514 -0.00012 0.00000 0.01554 0.01441 4.51955 Z28 3.62354 0.00006 0.00000 0.03754 0.03865 3.66219 X29 -9.06847 0.00001 0.00000 0.01731 0.01739 -9.05108 Y29 -5.53040 -0.00003 0.00000 -0.01628 -0.01563 -5.54603 Z29 2.32965 0.00000 0.00000 -0.01429 -0.01414 2.31551 X30 -11.05300 -0.00008 0.00000 0.02126 0.02123 -11.03177 Y30 -3.75927 0.00001 0.00000 -0.02299 -0.02155 -3.78082 Z30 0.28533 -0.00005 0.00000 -0.02555 -0.02462 0.26072 X31 -9.47268 0.00000 0.00000 0.00536 0.00587 -9.46682 Y31 -2.24737 0.00007 0.00000 -0.01626 -0.01570 -2.26307 Z31 2.83536 0.00007 0.00000 -0.01812 -0.01700 2.81836 X32 -6.63935 0.00000 0.00000 0.05016 0.04950 -6.58985 Y32 -7.00758 0.00003 0.00000 -0.01364 -0.01217 -7.01975 Z32 -1.64444 -0.00001 0.00000 0.00856 0.00795 -1.63649 X33 -5.13617 0.00002 0.00000 0.04616 0.04548 -5.09068 Y33 -4.67254 0.00000 0.00000 -0.01226 -0.01043 -4.68297 Z33 -3.54682 -0.00001 0.00000 0.00731 0.00713 -3.53969 X34 -8.48988 -0.00001 0.00000 0.04847 0.04773 -8.44215 Y34 -5.05762 0.00000 0.00000 -0.03137 -0.02913 -5.08675 Z34 -3.64638 0.00000 0.00000 -0.00693 -0.00674 -3.65312 X35 -1.60197 0.00001 0.00000 0.01930 0.01903 -1.58294 Y35 -1.94654 -0.00004 0.00000 0.00539 0.00663 -1.93992 Z35 -2.79367 -0.00002 0.00000 0.01037 0.01045 -2.78322 X36 3.82123 -0.00014 0.00000 0.01134 0.01190 3.83312 Y36 -1.00010 0.00000 0.00000 0.02688 0.02613 -0.97397 Z36 2.20210 0.00015 0.00000 0.00272 0.00228 2.20438 X37 3.61429 -0.00001 0.00000 0.02745 0.02823 3.64252 Y37 1.03436 -0.00004 0.00000 0.02849 0.02778 1.06214 Z37 2.17490 0.00000 0.00000 -0.01150 -0.01134 2.16356 X38 2.01272 -0.00062 0.00000 0.00808 0.00868 2.02140 Y38 -2.35606 0.00048 0.00000 0.04835 0.04746 -2.30860 Z38 3.43349 0.00015 0.00000 0.02325 0.02271 3.45620 X39 -1.53624 0.00002 0.00000 0.00963 0.00982 -1.52641 Y39 -0.54072 0.00001 0.00000 0.00978 0.01043 -0.53029 Z39 -0.70155 0.00004 0.00000 0.00806 0.00852 -0.69303 X40 0.53987 0.00000 0.00000 0.01201 0.01211 0.55198 Y40 -2.13961 -0.00001 0.00000 0.01825 0.01852 -2.12109 Z40 -0.16106 -0.00009 0.00000 0.01756 0.01728 -0.14379 X41 2.08609 -0.00001 0.00000 -0.00503 -0.00463 2.08146 Y41 -4.39191 -0.00005 0.00000 0.04893 0.04798 -4.34393 Z41 3.60840 0.00001 0.00000 0.03986 0.03874 3.64715 X42 5.98688 -0.00008 0.00000 -0.00586 -0.00561 5.98126 Y42 -1.98094 0.00015 0.00000 0.00154 0.00094 -1.98000 Z42 0.81609 0.00003 0.00000 -0.00603 -0.00705 0.80904 X43 7.39203 -0.00009 0.00000 -0.00476 -0.00454 7.38749 Y43 -0.28489 0.00004 0.00000 -0.01803 -0.01838 -0.30326 Z43 -0.65226 0.00003 0.00000 -0.02776 -0.02852 -0.68078 X44 6.69596 -0.00002 0.00000 -0.02591 -0.02593 6.67002 Y44 -4.53055 -0.00009 0.00000 -0.00436 -0.00506 -4.53560 Z44 0.86778 0.00001 0.00000 0.00284 0.00101 0.86879 X45 9.44905 0.00001 0.00000 -0.02360 -0.02368 9.42537 Y45 -1.11819 0.00012 0.00000 -0.04320 -0.04337 -1.16156 Z45 -2.04908 -0.00001 0.00000 -0.04152 -0.04282 -2.09190 X46 6.82625 -0.00003 0.00000 0.01114 0.01157 6.83782 Y46 1.68595 0.00006 0.00000 -0.01313 -0.01340 1.67255 Z46 -0.70839 -0.00001 0.00000 -0.03293 -0.03307 -0.74146 X47 8.75377 0.00006 0.00000 -0.04420 -0.04452 8.70925 Y47 -5.35587 0.00004 0.00000 -0.02952 -0.03004 -5.38591 Z47 -0.52549 -0.00002 0.00000 -0.01042 -0.01279 -0.53828 X48 5.64940 0.00002 0.00000 -0.02742 -0.02742 5.62198 Y48 -5.87221 -0.00001 0.00000 0.01048 0.00959 -5.86262 Z48 2.00743 -0.00001 0.00000 0.01922 0.01717 2.02460 X49 10.13248 -0.00002 0.00000 -0.04342 -0.04377 10.08872 Y49 -3.65457 -0.00012 0.00000 -0.04909 -0.04936 -3.70393 Z49 -1.98770 0.00003 0.00000 -0.03286 -0.03495 -2.02266 X50 10.51786 -0.00002 0.00000 -0.02316 -0.02326 10.49460 Y50 0.20822 0.00001 0.00000 -0.05849 -0.05846 0.14976 Z50 -3.18561 0.00000 0.00000 -0.05922 -0.06031 -3.24592 X51 9.29246 0.00004 0.00000 -0.05950 -0.06003 9.23243 Y51 -7.33046 -0.00012 0.00000 -0.03412 -0.03473 -7.36518 Z51 -0.47214 0.00000 0.00000 -0.00380 -0.00679 -0.47893 X52 11.74013 0.00005 0.00000 -0.05812 -0.05871 11.68142 Y52 -4.30982 -0.00004 0.00000 -0.06899 -0.06913 -4.37895 Z52 -3.07439 -0.00001 0.00000 -0.04373 -0.04625 -3.12064 X53 0.59180 0.00080 0.00000 0.03028 0.03115 0.62295 Y53 -1.38274 -0.00035 0.00000 0.06763 0.06658 -1.31616 Z53 4.53855 -0.00032 0.00000 0.02848 0.02841 4.56696 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.069133 0.001800 NO RMS Displacement 0.023766 0.001200 NO Predicted change in Energy=-6.875951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772967 1.430144 -1.366204 2 8 0 1.555364 2.312576 -0.572637 3 6 0 -0.484547 1.169516 -0.525083 4 8 0 -0.251918 1.874233 0.666455 5 6 0 -1.978005 -0.411688 0.741322 6 8 0 -2.516682 -1.710128 0.772094 7 6 0 -3.153252 0.446903 0.260077 8 8 0 -3.802337 -0.450890 -0.623821 9 6 0 -2.778733 1.745155 -0.430345 10 8 0 -1.606944 1.658317 -1.230550 11 6 0 -0.020103 4.132335 -0.236216 12 6 0 1.446587 3.276610 1.620586 13 6 0 0.683045 2.919581 0.365374 14 6 0 -3.704400 -1.740813 -0.040532 15 6 0 -4.895050 -2.020209 0.866590 16 6 0 -3.553447 -2.763243 -1.146806 17 1 0 1.343561 0.519083 -1.539075 18 1 0 0.490112 1.885444 -2.317893 19 1 0 -1.655434 -0.122552 1.742314 20 1 0 -3.809872 0.688167 1.105537 21 1 0 -3.582852 2.045650 -1.100837 22 1 0 -2.646507 2.519805 0.330208 23 1 0 -0.749264 4.527046 0.474320 24 1 0 -0.539745 3.868555 -1.156971 25 1 0 0.717278 4.908108 -0.450723 26 1 0 0.766446 3.712583 2.354042 27 1 0 2.216533 4.011568 1.380527 28 1 0 1.921805 2.399454 2.059374 29 1 0 -4.759594 -2.979483 1.370341 30 1 0 -5.813629 -2.058872 0.277201 31 1 0 -4.992418 -1.242456 1.626930 32 1 0 -3.449888 -3.761072 -0.715769 33 1 0 -2.664773 -2.524192 -1.728935 34 1 0 -4.436645 -2.751072 -1.789141 35 8 0 -0.819465 -1.057050 -1.335044 36 6 0 2.040720 -0.510909 1.303642 37 1 0 1.932051 0.565660 1.276172 38 6 0 1.086631 -1.220549 1.969144 39 6 0 -0.795845 -0.304983 -0.232966 40 8 0 0.309850 -1.137209 0.063024 41 1 0 1.126157 -2.296783 2.076000 42 6 0 3.181886 -1.038959 0.568983 43 6 0 3.920185 -0.150527 -0.223595 44 6 0 3.556151 -2.388450 0.608142 45 6 0 5.002445 -0.600872 -0.967065 46 1 0 3.621749 0.892698 -0.261540 47 6 0 4.639090 -2.834552 -0.133205 48 1 0 3.006187 -3.091396 1.223122 49 6 0 5.363208 -1.943431 -0.922929 50 1 0 5.563681 0.093856 -1.581043 51 1 0 4.923521 -3.879712 -0.095964 52 1 0 6.209063 -2.297615 -1.501395 53 1 0 0.342342 -0.697618 2.553546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2904562 0.1492638 0.1131742 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 2828.1197288973 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 = 2828.0696520466 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= 1.70D-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 0.001843 0.000247 -0.000887 Ang= 0.24 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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 1358. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 3252 1893. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1358. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3285 367. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12285920 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000035460 0.000018342 0.000019414 2 8 -0.000092725 0.000012553 0.000045509 3 6 0.000005006 0.000009205 -0.000005618 4 8 0.000022812 0.000030121 -0.000069370 5 6 -0.000011674 -0.000005613 0.000015262 6 8 -0.000025868 -0.000013315 -0.000016211 7 6 0.000014675 -0.000022281 0.000008127 8 8 -0.000004632 0.000019186 -0.000000362 9 6 0.000014265 -0.000000688 0.000001421 10 8 -0.000013562 0.000007739 0.000019627 11 6 -0.000004553 -0.000008718 0.000035116 12 6 0.000014826 -0.000021864 0.000032050 13 6 0.000009042 -0.000020421 0.000023571 14 6 0.000019329 0.000023468 0.000011183 15 6 -0.000065213 0.000024460 0.000076779 16 6 -0.000013174 0.000040054 -0.000015614 17 1 -0.000002187 -0.000025920 -0.000036599 18 1 -0.000012485 0.000001159 0.000005042 19 1 -0.000011736 -0.000003748 -0.000021983 20 1 0.000003683 -0.000005707 -0.000003914 21 1 -0.000000342 0.000009234 0.000003445 22 1 -0.000008693 -0.000007649 -0.000000947 23 1 0.000044726 -0.000023409 -0.000034067 24 1 0.000018294 0.000000412 0.000040831 25 1 -0.000020699 -0.000012420 0.000010393 26 1 0.000072079 -0.000035677 -0.000070919 27 1 -0.000050668 -0.000037999 0.000032850 28 1 -0.000054843 0.000084170 -0.000071452 29 1 -0.000030766 0.000074292 -0.000023238 30 1 0.000093650 -0.000004150 0.000069091 31 1 0.000002674 -0.000105031 -0.000111445 32 1 -0.000012357 -0.000010652 -0.000005090 33 1 -0.000047870 0.000001744 0.000013068 34 1 -0.000001043 0.000006128 0.000003783 35 8 -0.000033068 0.000022537 -0.000011169 36 6 -0.000265356 -0.000320405 0.000169113 37 1 0.000008703 -0.000095020 0.000057872 38 6 0.000825147 -0.000056279 -0.000394086 39 6 -0.000023134 -0.000015065 -0.000051302 40 8 0.000096055 0.000018781 0.000168699 41 1 0.000030932 0.000144181 -0.000038861 42 6 0.000066592 -0.000050652 -0.000031656 43 6 0.000108041 -0.000085480 -0.000066261 44 6 0.000147420 -0.000008908 -0.000133508 45 6 -0.000102286 -0.000018132 0.000120092 46 1 0.000045276 -0.000119086 -0.000014454 47 6 -0.000074623 0.000111684 0.000059524 48 1 0.000065528 0.000070541 -0.000060543 49 6 -0.000052048 0.000036632 0.000020213 50 1 -0.000065813 -0.000056237 0.000076528 51 1 -0.000040153 0.000114339 0.000007297 52 1 -0.000170876 0.000086475 0.000132943 53 1 -0.000380847 0.000223087 0.000009828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825147 RMS 0.000102719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 25 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 7 8 9 10 11 12 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12348 0.00005 0.00027 0.00042 0.00067 Eigenvalues --- 0.00092 0.00106 0.00140 0.00160 0.00181 Eigenvalues --- 0.00188 0.00248 0.00272 0.00304 0.00383 Eigenvalues --- 0.00452 0.00532 0.00596 0.00658 0.00835 Eigenvalues --- 0.00851 0.00911 0.01201 0.01465 0.01488 Eigenvalues --- 0.01520 0.01890 0.01916 0.02028 0.02584 Eigenvalues --- 0.02645 0.02923 0.03050 0.03262 0.03389 Eigenvalues --- 0.03495 0.03767 0.03961 0.04349 0.04615 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06565 0.06750 0.06973 Eigenvalues --- 0.07288 0.07536 0.07809 0.08159 0.08667 Eigenvalues --- 0.08892 0.09357 0.09635 0.09797 0.10260 Eigenvalues --- 0.10335 0.10515 0.10601 0.10712 0.11137 Eigenvalues --- 0.11476 0.11812 0.11975 0.12396 0.12714 Eigenvalues --- 0.13097 0.13293 0.13756 0.14717 0.14964 Eigenvalues --- 0.15663 0.16439 0.17801 0.18459 0.18473 Eigenvalues --- 0.19415 0.19741 0.20735 0.20760 0.21149 Eigenvalues --- 0.21962 0.22383 0.23095 0.23520 0.24404 Eigenvalues --- 0.24811 0.26222 0.26869 0.30789 0.32592 Eigenvalues --- 0.33176 0.36521 0.37684 0.37960 0.42004 Eigenvalues --- 0.43991 0.45690 0.45932 0.49140 0.49688 Eigenvalues --- 0.50201 0.53130 0.55251 0.56895 0.58007 Eigenvalues --- 0.59939 0.61438 0.62898 0.63383 0.66656 Eigenvalues --- 0.68513 0.69089 0.72261 0.74558 0.75783 Eigenvalues --- 0.76205 0.78578 0.78835 0.79209 0.80696 Eigenvalues --- 0.80965 0.83275 0.83838 0.84701 0.85131 Eigenvalues --- 0.85415 0.85803 0.86854 0.87620 0.88606 Eigenvalues --- 0.89595 0.90120 0.91456 0.93387 0.94041 Eigenvalues --- 1.00728 1.02754 1.04041 1.10791 1.14093 Eigenvalues --- 1.28808 1.30668 1.33321 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71876 0.40987 -0.23404 -0.23022 -0.22179 Z38 Y39 Z35 Y35 Y40 1 -0.21182 -0.14532 -0.13285 0.12890 0.12647 RFO step: Lambda0=2.204399550D-08 Lambda=-2.00839295D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 TrRot= -0.000348 -0.000339 -0.000587 -1.034881 -0.000310 1.034985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46036 -0.00004 0.00000 -0.00485 -0.00503 1.45533 Y1 2.73846 0.00002 0.00000 -0.01839 -0.01934 2.71912 Z1 -2.81924 0.00002 0.00000 -0.01672 -0.01780 -2.83704 X2 2.95208 -0.00009 0.00000 0.00156 0.00097 2.95305 Y2 4.38715 0.00001 0.00000 -0.01559 -0.01598 4.37117 Z2 -1.31185 0.00005 0.00000 -0.02622 -0.02751 -1.33936 X3 -0.91832 0.00001 0.00000 0.00033 -0.00005 -0.91837 Y3 2.25469 0.00001 0.00000 -0.01218 -0.01294 2.24174 Z3 -1.23054 -0.00001 0.00000 -0.00758 -0.00891 -1.23945 X4 -0.46736 0.00002 0.00000 0.01320 0.01232 -0.45504 Y4 3.57106 0.00003 0.00000 -0.01447 -0.01458 3.55648 Z4 1.02791 -0.00007 0.00000 -0.00900 -0.01060 1.01730 X5 -3.76040 -0.00001 0.00000 -0.00354 -0.00399 -3.76439 Y5 -0.72559 -0.00001 0.00000 -0.00517 -0.00560 -0.73119 Z5 1.14876 0.00002 0.00000 -0.00263 -0.00362 1.14514 X6 -4.79611 -0.00003 0.00000 -0.01358 -0.01378 -4.80990 Y6 -3.17211 -0.00001 0.00000 -0.00096 -0.00148 -3.17359 Z6 1.19454 -0.00002 0.00000 -0.00418 -0.00468 1.18986 X7 -5.97012 0.00001 0.00000 -0.00004 -0.00053 -5.97065 Y7 0.91786 -0.00002 0.00000 0.00613 0.00524 0.92310 Z7 0.24982 0.00001 0.00000 0.00910 0.00732 0.25714 X8 -7.21027 0.00000 0.00000 -0.01473 -0.01477 -7.22504 Y8 -0.76076 0.00002 0.00000 0.01483 0.01336 -0.74740 Z8 -1.42863 0.00000 0.00000 0.01160 0.01007 -1.41856 X9 -5.24555 0.00001 0.00000 0.00547 0.00494 -5.24061 Y9 3.37297 0.00000 0.00000 0.00467 0.00351 3.37649 Z9 -1.04226 0.00000 0.00000 0.00990 0.00758 -1.03468 X10 -3.03357 -0.00001 0.00000 -0.00165 -0.00193 -3.03550 Y10 3.20092 0.00001 0.00000 -0.00408 -0.00542 3.19551 Z10 -2.55703 0.00002 0.00000 0.00088 -0.00104 -2.55807 X11 0.00043 0.00000 0.00000 0.00848 0.00742 0.00785 Y11 7.84407 -0.00001 0.00000 -0.01333 -0.01384 7.83022 Z11 -0.65530 0.00004 0.00000 -0.00784 -0.01052 -0.66582 X12 2.76288 0.00001 0.00000 0.02565 0.02421 2.78709 Y12 6.18805 -0.00002 0.00000 -0.01815 -0.01744 6.17061 Z12 2.84262 0.00003 0.00000 -0.02476 -0.02655 2.81607 X13 1.31335 0.00001 0.00000 0.01215 0.01115 1.32451 Y13 5.53662 -0.00002 0.00000 -0.01564 -0.01572 5.52090 Z13 0.46817 0.00002 0.00000 -0.01703 -0.01888 0.44928 X14 -7.04209 0.00002 0.00000 -0.02155 -0.02151 -7.06360 Y14 -3.20553 0.00002 0.00000 0.01258 0.01142 -3.19412 Z14 -0.33962 0.00001 0.00000 0.00726 0.00640 -0.33321 X15 -9.29458 -0.00007 0.00000 -0.01553 -0.01571 -9.31029 Y15 -3.72636 0.00002 0.00000 0.02119 0.02025 -3.70611 Z15 1.37351 0.00008 0.00000 0.01785 0.01677 1.39028 X16 -6.77245 -0.00001 0.00000 -0.04170 -0.04113 -6.81358 Y16 -5.12840 0.00004 0.00000 0.01488 0.01318 -5.11522 Z16 -2.44074 -0.00002 0.00000 0.00276 0.00245 -2.43829 X17 2.52584 0.00000 0.00000 -0.00737 -0.00732 2.51852 Y17 1.01080 -0.00003 0.00000 -0.02030 -0.02122 0.98958 Z17 -3.15601 -0.00004 0.00000 -0.01573 -0.01618 -3.17219 X18 0.93076 -0.00001 0.00000 -0.01024 -0.01023 0.92053 Y18 3.61237 0.00000 0.00000 -0.02261 -0.02409 3.58828 Z18 -4.61260 0.00001 0.00000 -0.01714 -0.01854 -4.63114 X19 -3.14545 -0.00001 0.00000 0.00431 0.00351 -3.14195 Y19 -0.19382 0.00000 0.00000 -0.01090 -0.01076 -0.20458 Z19 3.04279 -0.00002 0.00000 -0.00357 -0.00460 3.03818 X20 -7.20641 0.00000 0.00000 0.00892 0.00813 -7.19828 Y20 1.37419 -0.00001 0.00000 0.00890 0.00830 1.38250 Z20 1.85091 0.00000 0.00000 0.01521 0.01312 1.86402 X21 -6.76189 0.00000 0.00000 0.00312 0.00272 -6.75918 Y21 3.95865 0.00001 0.00000 0.01335 0.01170 3.97035 Z21 -2.30504 0.00000 0.00000 0.01681 0.01410 -2.29094 X22 -4.98397 -0.00001 0.00000 0.01786 0.01694 -4.96702 Y22 4.82725 -0.00001 0.00000 0.00149 0.00074 4.82799 Z22 0.40262 0.00000 0.00000 0.01076 0.00809 0.41071 X23 -1.37102 0.00004 0.00000 0.01685 0.01550 -1.35552 Y23 8.59272 -0.00002 0.00000 -0.01282 -0.01311 8.57961 Z23 0.69249 -0.00003 0.00000 0.00024 -0.00286 0.68963 X24 -0.98645 0.00002 0.00000 -0.00124 -0.00198 -0.98842 Y24 7.36210 0.00000 0.00000 -0.01084 -0.01193 7.35017 Z24 -2.39716 0.00004 0.00000 -0.00285 -0.00555 -2.40271 X25 1.40420 -0.00002 0.00000 0.00785 0.00671 1.41090 Y25 9.30206 -0.00001 0.00000 -0.01459 -0.01506 9.28699 Z25 -1.05389 0.00001 0.00000 -0.01418 -0.01702 -1.07090 X26 1.48466 0.00007 0.00000 0.03224 0.03049 1.51515 Y26 7.01377 -0.00004 0.00000 -0.02746 -0.02652 6.98726 Z26 4.23407 -0.00007 0.00000 -0.01357 -0.01579 4.21828 X27 4.22758 -0.00005 0.00000 0.01734 0.01582 4.24341 Y27 7.56873 -0.00004 0.00000 -0.01132 -0.01059 7.55814 Z27 2.39529 0.00003 0.00000 -0.02984 -0.03178 2.36352 X28 3.64946 -0.00005 0.00000 0.03809 0.03670 3.68616 Y28 4.51955 0.00008 0.00000 -0.01698 -0.01597 4.50358 Z28 3.66219 -0.00007 0.00000 -0.03678 -0.03798 3.62421 X29 -9.05108 -0.00003 0.00000 -0.01946 -0.01960 -9.07068 Y29 -5.54603 0.00007 0.00000 0.01926 0.01860 -5.52743 Z29 2.31551 -0.00002 0.00000 0.01483 0.01428 2.32979 X30 -11.03177 0.00009 0.00000 -0.02110 -0.02111 -11.05287 Y30 -3.78082 0.00000 0.00000 0.03036 0.02894 -3.75188 Z30 0.26072 0.00007 0.00000 0.02643 0.02509 0.28581 X31 -9.46682 0.00000 0.00000 -0.00184 -0.00240 -9.46922 Y31 -2.26307 -0.00011 0.00000 0.02028 0.01972 -2.24335 Z31 2.81836 -0.00011 0.00000 0.02002 0.01853 2.83689 X32 -6.58985 -0.00001 0.00000 -0.04854 -0.04789 -6.63775 Y32 -7.01975 -0.00001 0.00000 0.01230 0.01083 -7.00892 Z32 -1.63649 -0.00001 0.00000 -0.00179 -0.00156 -1.63805 X33 -5.09068 -0.00005 0.00000 -0.04435 -0.04365 -5.13433 Y33 -4.68297 0.00000 0.00000 0.00775 0.00593 -4.67703 Z33 -3.53969 0.00001 0.00000 -0.00410 -0.00425 -3.54394 X34 -8.44215 0.00000 0.00000 -0.04691 -0.04615 -8.48830 Y34 -5.08675 0.00001 0.00000 0.02656 0.02437 -5.06239 Z34 -3.65312 0.00000 0.00000 0.01037 0.00979 -3.64333 X35 -1.58294 -0.00003 0.00000 -0.01750 -0.01720 -1.60014 Y35 -1.93992 0.00002 0.00000 -0.00703 -0.00829 -1.94820 Z35 -2.78322 -0.00001 0.00000 -0.01091 -0.01123 -2.79445 X36 3.83312 -0.00027 0.00000 -0.01610 -0.01669 3.81643 Y36 -0.97397 -0.00032 0.00000 -0.02849 -0.02784 -1.00181 Z36 2.20438 0.00017 0.00000 -0.00023 0.00005 2.20443 X37 3.64252 0.00001 0.00000 -0.03238 -0.03318 3.60934 Y37 1.06214 -0.00010 0.00000 -0.03025 -0.02963 1.03251 Z37 2.16356 0.00006 0.00000 0.01780 0.01751 2.18106 X38 2.02140 0.00083 0.00000 -0.01121 -0.01186 2.00954 Y38 -2.30860 -0.00006 0.00000 -0.05214 -0.05136 -2.35996 Z38 3.45620 -0.00039 0.00000 -0.02105 -0.02068 3.43552 X39 -1.52641 -0.00002 0.00000 -0.00774 -0.00792 -1.53434 Y39 -0.53029 -0.00002 0.00000 -0.01095 -0.01164 -0.54193 Z39 -0.69303 -0.00005 0.00000 -0.00863 -0.00931 -0.70234 X40 0.55198 0.00010 0.00000 -0.01195 -0.01205 0.53993 Y40 -2.12109 0.00002 0.00000 -0.02047 -0.02079 -2.14189 Z40 -0.14379 0.00017 0.00000 -0.01683 -0.01676 -0.16055 X41 2.08146 0.00003 0.00000 0.00170 0.00123 2.08269 Y41 -4.34393 0.00014 0.00000 -0.05310 -0.05226 -4.39619 Z41 3.64715 -0.00004 0.00000 -0.04118 -0.04026 3.60689 X42 5.98126 0.00007 0.00000 0.00011 -0.00016 5.98110 Y42 -1.98000 -0.00005 0.00000 -0.00051 -0.00001 -1.98001 Z42 0.80904 -0.00003 0.00000 0.00562 0.00651 0.81554 X43 7.38749 0.00011 0.00000 -0.00461 -0.00483 7.38266 Y43 -0.30326 -0.00009 0.00000 0.02066 0.02092 -0.28234 Z43 -0.68078 -0.00007 0.00000 0.02592 0.02658 -0.65421 X44 6.67002 0.00015 0.00000 0.02374 0.02373 6.69375 Y44 -4.53560 -0.00001 0.00000 0.00612 0.00671 -4.52889 Z44 0.86879 -0.00013 0.00000 -0.00313 -0.00145 0.86734 X45 9.42537 -0.00010 0.00000 0.01417 0.01427 9.43964 Y45 -1.16156 -0.00002 0.00000 0.04790 0.04800 -1.11356 Z45 -2.09190 0.00012 0.00000 0.03809 0.03930 -2.05260 X46 6.83782 0.00005 0.00000 -0.02307 -0.02348 6.81433 Y46 1.67255 -0.00012 0.00000 0.01518 0.01536 1.68791 Z46 -0.74146 -0.00001 0.00000 0.03131 0.03135 -0.71011 X47 8.70925 -0.00007 0.00000 0.04228 0.04258 8.75182 Y47 -5.38591 0.00011 0.00000 0.03341 0.03385 -5.35207 Z47 -0.53828 0.00006 0.00000 0.00888 0.01111 -0.52716 X48 5.62198 0.00007 0.00000 0.02848 0.02842 5.65041 Y48 -5.86262 0.00007 0.00000 -0.00983 -0.00904 -5.87166 Z48 2.02460 -0.00006 0.00000 -0.01792 -0.01605 2.00856 X49 10.08872 -0.00005 0.00000 0.03776 0.03811 10.12683 Y49 -3.70393 0.00004 0.00000 0.05444 0.05463 -3.64930 Z49 -2.02266 0.00002 0.00000 0.02964 0.03164 -1.99102 X50 10.49460 -0.00007 0.00000 0.01067 0.01081 10.50540 Y50 0.14976 -0.00006 0.00000 0.06430 0.06420 0.21396 Z50 -3.24592 0.00008 0.00000 0.05429 0.05531 -3.19061 X51 9.23243 -0.00004 0.00000 0.06064 0.06113 9.29355 Y51 -7.36518 0.00011 0.00000 0.03852 0.03903 -7.32615 Z51 -0.47893 0.00001 0.00000 0.00268 0.00552 -0.47341 X52 11.68142 -0.00017 0.00000 0.05280 0.05339 11.73481 Y52 -4.37895 0.00009 0.00000 0.07603 0.07609 -4.30286 Z52 -3.12064 0.00013 0.00000 0.03961 0.04203 -3.07861 X53 0.62295 -0.00038 0.00000 -0.02411 -0.02504 0.59791 Y53 -1.31616 0.00022 0.00000 -0.07338 -0.07244 -1.38860 Z53 4.56696 0.00001 0.00000 -0.01843 -0.01855 4.54840 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.076094 0.001800 NO RMS Displacement 0.023764 0.001200 NO Predicted change in Energy=-1.048394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773433 1.424171 -1.369390 2 8 0 1.561726 2.303036 -0.577725 3 6 0 -0.481572 1.166527 -0.523857 4 8 0 -0.239852 1.864743 0.669620 5 6 0 -1.980289 -0.412415 0.739580 6 8 0 -2.527401 -1.707465 0.764619 7 6 0 -3.151877 0.456916 0.268548 8 8 0 -3.811348 -0.431213 -0.617289 9 6 0 -2.771644 1.756248 -0.416451 10 8 0 -1.604202 1.665127 -1.222343 11 6 0 -0.005538 4.126456 -0.223542 12 6 0 1.469089 3.257282 1.620158 13 6 0 0.696930 2.908401 0.367996 14 6 0 -3.719840 -1.724895 -0.041494 15 6 0 -4.907554 -2.000461 0.870694 16 6 0 -3.582556 -2.742102 -1.154300 17 1 0 1.340417 0.511421 -1.545648 18 1 0 0.488370 1.881700 -2.319334 19 1 0 -1.652366 -0.131065 1.741066 20 1 0 -3.802771 0.697874 1.118521 21 1 0 -3.576633 2.065943 -1.081689 22 1 0 -2.630621 2.525885 0.347577 23 1 0 -0.728970 4.520380 0.493199 24 1 0 -0.531410 3.868896 -1.142446 25 1 0 0.733281 4.900628 -0.438670 26 1 0 0.793865 3.687057 2.361611 27 1 0 2.236272 3.994922 1.379955 28 1 0 1.948989 2.377880 2.048849 29 1 0 -4.776243 -2.963095 1.368952 30 1 0 -5.829486 -2.029716 0.286144 31 1 0 -4.995434 -1.225958 1.635330 32 1 0 -3.484803 -3.743274 -0.729703 33 1 0 -2.694972 -2.506653 -1.739534 34 1 0 -4.468822 -2.719066 -1.792121 35 8 0 -0.831696 -1.053303 -1.344295 36 6 0 2.031871 -0.535925 1.300797 37 1 0 1.917169 0.540041 1.287215 38 6 0 1.079047 -1.258435 1.952939 39 6 0 -0.800557 -0.307745 -0.238026 40 8 0 0.301074 -1.148857 0.049760 41 1 0 1.122868 -2.335666 2.044832 42 6 0 3.179908 -1.048935 0.566549 43 6 0 3.917404 -0.147919 -0.212117 44 6 0 3.563429 -2.395905 0.595510 45 6 0 5.008084 -0.583429 -0.951490 46 1 0 3.611711 0.893219 -0.242901 47 6 0 4.654670 -2.827152 -0.141806 48 1 0 3.014621 -3.108409 1.200140 49 6 0 5.378099 -1.923502 -0.917358 50 1 0 5.568797 0.121069 -1.554409 51 1 0 4.946300 -3.870387 -0.112157 52 1 0 6.230719 -2.265942 -1.492391 53 1 0 0.329534 -0.747315 2.541187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2919455 0.1487373 0.1130090 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 2827.8410068816 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 = 2827.7909264099 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= 1.69D-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 -0.001871 -0.000195 0.001175 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= 32670000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3263 1923. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2975 1368. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287155 A.U. after 11 cycles NFock= 11 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 -0.000009744 0.000004436 0.000001138 2 8 -0.000032863 0.000030728 0.000024419 3 6 -0.000005843 0.000000962 -0.000002290 4 8 0.000007873 -0.000000649 -0.000020600 5 6 -0.000003581 0.000008637 0.000009707 6 8 -0.000029266 -0.000000038 -0.000018418 7 6 0.000001727 -0.000010490 0.000003901 8 8 0.000016002 0.000001125 0.000017887 9 6 0.000003999 -0.000001592 -0.000000699 10 8 -0.000001293 -0.000001553 0.000013289 11 6 -0.000003901 -0.000015489 0.000018558 12 6 -0.000005131 -0.000016231 0.000013237 13 6 0.000000279 0.000001392 -0.000001962 14 6 0.000005856 0.000002863 -0.000000159 15 6 -0.000033057 0.000010417 0.000025076 16 6 -0.000009596 0.000014777 -0.000002178 17 1 0.000000750 -0.000006162 -0.000003180 18 1 -0.000002897 -0.000001235 0.000003444 19 1 -0.000005137 -0.000004585 -0.000022669 20 1 0.000007121 -0.000006166 -0.000011301 21 1 -0.000001273 0.000002428 0.000001931 22 1 -0.000000275 0.000002089 0.000002771 23 1 0.000019135 -0.000013264 -0.000014691 24 1 0.000005661 -0.000000073 0.000017442 25 1 0.000000098 -0.000000436 0.000003181 26 1 0.000022111 -0.000015913 -0.000021877 27 1 -0.000000157 0.000001273 0.000006138 28 1 -0.000020545 0.000031281 -0.000021426 29 1 -0.000016369 0.000033000 -0.000013450 30 1 0.000055943 -0.000004667 0.000038839 31 1 0.000004442 -0.000053219 -0.000059510 32 1 -0.000005320 -0.000003009 -0.000003434 33 1 -0.000020337 0.000001817 0.000011536 34 1 0.000014557 -0.000000658 0.000012085 35 8 -0.000015691 0.000015288 0.000007443 36 6 -0.000042471 -0.000083458 0.000062105 37 1 -0.000013223 0.000017949 0.000033824 38 6 0.000281715 -0.000075866 -0.000181764 39 6 -0.000006767 -0.000006999 -0.000017114 40 8 0.000029809 0.000012911 0.000050844 41 1 0.000015250 -0.000014710 -0.000013855 42 6 0.000020610 -0.000012610 -0.000008329 43 6 0.000015336 0.000005608 -0.000021324 44 6 0.000014932 -0.000023069 -0.000024416 45 6 -0.000003054 0.000016118 0.000010520 46 1 0.000002378 0.000001676 -0.000008173 47 6 -0.000001856 -0.000002037 0.000011650 48 1 -0.000001959 -0.000007075 0.000002952 49 6 0.000007807 0.000002033 -0.000013590 50 1 0.000004447 0.000011719 -0.000003600 51 1 0.000000647 -0.000006097 0.000001311 52 1 -0.000008632 0.000011901 0.000013358 53 1 -0.000258250 0.000144919 0.000091424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281715 RMS 0.000040853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 26 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 8 9 10 11 12 13 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12349 0.00008 0.00019 0.00029 0.00060 Eigenvalues --- 0.00091 0.00106 0.00140 0.00161 0.00182 Eigenvalues --- 0.00196 0.00248 0.00274 0.00305 0.00386 Eigenvalues --- 0.00458 0.00544 0.00596 0.00658 0.00836 Eigenvalues --- 0.00851 0.00914 0.01201 0.01465 0.01494 Eigenvalues --- 0.01520 0.01892 0.01918 0.02069 0.02586 Eigenvalues --- 0.02646 0.02941 0.03053 0.03267 0.03397 Eigenvalues --- 0.03495 0.03768 0.03962 0.04350 0.04616 Eigenvalues --- 0.04686 0.05089 0.05108 0.05297 0.05459 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06750 0.06973 Eigenvalues --- 0.07288 0.07535 0.07811 0.08160 0.08667 Eigenvalues --- 0.08892 0.09358 0.09635 0.09798 0.10260 Eigenvalues --- 0.10336 0.10515 0.10601 0.10711 0.11138 Eigenvalues --- 0.11477 0.11811 0.11976 0.12404 0.12727 Eigenvalues --- 0.13098 0.13294 0.13758 0.14718 0.14965 Eigenvalues --- 0.15663 0.16447 0.17801 0.18461 0.18475 Eigenvalues --- 0.19416 0.19740 0.20734 0.20760 0.21149 Eigenvalues --- 0.21962 0.22383 0.23096 0.23520 0.24404 Eigenvalues --- 0.24812 0.26221 0.26867 0.30789 0.32602 Eigenvalues --- 0.33175 0.36522 0.37684 0.37959 0.42003 Eigenvalues --- 0.43990 0.45690 0.45933 0.49140 0.49694 Eigenvalues --- 0.50200 0.53130 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63385 0.66656 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75784 Eigenvalues --- 0.76205 0.78576 0.78836 0.79210 0.80696 Eigenvalues --- 0.80967 0.83277 0.83837 0.84700 0.85133 Eigenvalues --- 0.85415 0.85805 0.86853 0.87622 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93387 0.94048 Eigenvalues --- 1.00734 1.02754 1.04046 1.10788 1.14094 Eigenvalues --- 1.28817 1.30668 1.33322 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71879 0.40989 -0.23406 -0.23010 -0.22174 Z38 Y39 Z35 Y35 Y40 1 -0.21181 -0.14535 -0.13286 0.12884 0.12645 RFO step: Lambda0=3.444514812D-09 Lambda=-5.20888781D-06. Linear search not attempted -- option 19 set. TrRot= 0.000091 -0.000040 -0.000158 -0.939943 -0.000158 0.939961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45533 -0.00001 0.00000 0.00614 0.00645 1.46178 Y1 2.71912 0.00000 0.00000 -0.01326 -0.01363 2.70549 Z1 -2.83704 0.00000 0.00000 -0.00471 -0.00507 -2.84212 X2 2.95305 -0.00003 0.00000 0.00645 0.00658 2.95964 Y2 4.37117 0.00003 0.00000 -0.00924 -0.00939 4.36178 Z2 -1.33936 0.00002 0.00000 -0.00949 -0.00993 -1.34929 X3 -0.91837 -0.00001 0.00000 0.00569 0.00585 -0.91252 Y3 2.24174 0.00000 0.00000 -0.00737 -0.00758 2.23416 Z3 -1.23945 0.00000 0.00000 -0.00414 -0.00467 -1.24412 X4 -0.45504 0.00001 0.00000 0.00854 0.00848 -0.44656 Y4 3.55648 0.00000 0.00000 -0.00667 -0.00659 3.54989 Z4 1.01730 -0.00002 0.00000 -0.00526 -0.00591 1.01139 X5 -3.76439 0.00000 0.00000 -0.00091 -0.00092 -3.76531 Y5 -0.73119 0.00001 0.00000 0.00271 0.00275 -0.72844 Z5 1.14514 0.00001 0.00000 -0.00129 -0.00171 1.14343 X6 -4.80990 -0.00003 0.00000 -0.00699 -0.00696 -4.81685 Y6 -3.17359 0.00000 0.00000 0.00551 0.00554 -3.16805 Z6 1.18986 -0.00002 0.00000 0.00493 0.00472 1.19458 X7 -5.97065 0.00000 0.00000 0.00255 0.00260 -5.96805 Y7 0.92310 -0.00001 0.00000 0.00574 0.00562 0.92872 Z7 0.25714 0.00000 0.00000 -0.00358 -0.00441 0.25273 X8 -7.22504 0.00002 0.00000 -0.00120 -0.00096 -7.22600 Y8 -0.74740 0.00000 0.00000 0.00519 0.00484 -0.74257 Z8 -1.41856 0.00002 0.00000 -0.00003 -0.00076 -1.41932 X9 -5.24061 0.00000 0.00000 0.00763 0.00775 -5.23285 Y9 3.37649 0.00000 0.00000 0.00242 0.00215 3.37864 Z9 -1.03468 0.00000 0.00000 -0.00690 -0.00797 -1.04265 X10 -3.03550 0.00000 0.00000 0.00793 0.00820 -3.02730 Y10 3.19551 0.00000 0.00000 -0.00365 -0.00407 3.19143 Z10 -2.55807 0.00001 0.00000 -0.00539 -0.00624 -2.56431 X11 0.00785 0.00000 0.00000 0.01020 0.01021 0.01806 Y11 7.83022 -0.00002 0.00000 -0.00712 -0.00725 7.82297 Z11 -0.66582 0.00002 0.00000 -0.00568 -0.00684 -0.67266 X12 2.78709 -0.00001 0.00000 0.01322 0.01293 2.80002 Y12 6.17061 -0.00002 0.00000 -0.00948 -0.00911 6.16150 Z12 2.81607 0.00001 0.00000 -0.00948 -0.01016 2.80591 X13 1.32451 0.00000 0.00000 0.00961 0.00956 1.33407 Y13 5.52090 0.00000 0.00000 -0.00829 -0.00825 5.51265 Z13 0.44928 0.00000 0.00000 -0.00757 -0.00831 0.44097 X14 -7.06360 0.00001 0.00000 -0.00783 -0.00765 -7.07125 Y14 -3.19412 0.00000 0.00000 0.00770 0.00749 -3.18663 Z14 -0.33321 0.00000 0.00000 0.00641 0.00600 -0.32722 X15 -9.31029 -0.00003 0.00000 -0.00861 -0.00858 -9.31887 Y15 -3.70611 0.00001 0.00000 0.01868 0.01865 -3.68746 Z15 1.39028 0.00003 0.00000 0.00846 0.00791 1.39819 X16 -6.81358 -0.00001 0.00000 -0.01398 -0.01357 -6.82714 Y16 -5.11522 0.00001 0.00000 0.00103 0.00055 -5.11467 Z16 -2.43829 0.00000 0.00000 0.01222 0.01208 -2.42621 X17 2.51852 0.00000 0.00000 0.00541 0.00578 2.52430 Y17 0.98958 -0.00001 0.00000 -0.01490 -0.01530 0.97428 Z17 -3.17219 0.00000 0.00000 0.00115 0.00111 -3.17108 X18 0.92053 0.00000 0.00000 0.00721 0.00766 0.92819 Y18 3.58828 0.00000 0.00000 -0.01857 -0.01919 3.56910 Z18 -4.63114 0.00000 0.00000 -0.00754 -0.00807 -4.63921 X19 -3.14195 -0.00001 0.00000 0.00151 0.00132 -3.14063 Y19 -0.20458 0.00000 0.00000 0.00615 0.00644 -0.19814 Z19 3.03818 -0.00002 0.00000 -0.00324 -0.00366 3.03452 X20 -7.19828 0.00001 0.00000 0.00387 0.00376 -7.19452 Y20 1.38250 -0.00001 0.00000 0.01072 0.01079 1.39328 Z20 1.86402 -0.00001 0.00000 -0.00416 -0.00517 1.85885 X21 -6.75918 0.00000 0.00000 0.00945 0.00968 -6.74949 Y21 3.97035 0.00000 0.00000 0.00374 0.00328 3.97363 Z21 -2.29094 0.00000 0.00000 -0.00840 -0.00969 -2.30063 X22 -4.96702 0.00000 0.00000 0.00959 0.00956 -4.95747 Y22 4.82799 0.00000 0.00000 0.00380 0.00372 4.83171 Z22 0.41071 0.00000 0.00000 -0.00873 -0.00996 0.40075 X23 -1.35552 0.00002 0.00000 0.01412 0.01399 -1.34152 Y23 8.57961 -0.00001 0.00000 -0.00466 -0.00464 8.57497 Z23 0.68963 -0.00001 0.00000 -0.00319 -0.00456 0.68507 X24 -0.98842 0.00001 0.00000 0.00619 0.00637 -0.98205 Y24 7.35017 0.00000 0.00000 -0.00679 -0.00716 7.34301 Z24 -2.40271 0.00002 0.00000 -0.00337 -0.00456 -2.40727 X25 1.41090 0.00000 0.00000 0.01123 0.01125 1.42215 Y25 9.28699 0.00000 0.00000 -0.00915 -0.00930 9.27770 Z25 -1.07090 0.00000 0.00000 -0.00933 -0.01054 -1.08145 X26 1.51515 0.00002 0.00000 0.01340 0.01297 1.52812 Y26 6.98726 -0.00002 0.00000 -0.01964 -0.01911 6.96815 Z26 4.21828 -0.00002 0.00000 -0.00363 -0.00453 4.21375 X27 4.24341 0.00000 0.00000 0.00613 0.00586 4.24927 Y27 7.55814 0.00000 0.00000 -0.00181 -0.00147 7.55667 Z27 2.36352 0.00001 0.00000 -0.00826 -0.00899 2.35453 X28 3.68616 -0.00002 0.00000 0.02281 0.02248 3.70864 Y28 4.50358 0.00003 0.00000 -0.00789 -0.00740 4.49619 Z28 3.62421 -0.00002 0.00000 -0.01774 -0.01813 3.60608 X29 -9.07068 -0.00002 0.00000 -0.01159 -0.01162 -9.08230 Y29 -5.52743 0.00003 0.00000 0.02384 0.02393 -5.50350 Z29 2.32979 -0.00001 0.00000 0.01775 0.01745 2.34724 X30 -11.05287 0.00006 0.00000 -0.00774 -0.00760 -11.06048 Y30 -3.75188 0.00000 0.00000 0.01470 0.01449 -3.73739 Z30 0.28581 0.00004 0.00000 0.00881 0.00810 0.29391 X31 -9.46922 0.00000 0.00000 -0.00759 -0.00772 -9.47694 Y31 -2.24335 -0.00005 0.00000 0.02562 0.02576 -2.21759 Z31 2.83689 -0.00006 0.00000 -0.00004 -0.00080 2.83609 X32 -6.63775 -0.00001 0.00000 -0.02035 -0.01998 -6.65772 Y32 -7.00892 0.00000 0.00000 0.00282 0.00245 -7.00646 Z32 -1.63805 0.00000 0.00000 0.01771 0.01782 -1.62023 X33 -5.13433 -0.00002 0.00000 -0.01250 -0.01200 -5.14633 Y33 -4.67703 0.00000 0.00000 -0.00745 -0.00804 -4.68507 Z33 -3.54394 0.00001 0.00000 0.01144 0.01140 -3.53254 X34 -8.48830 0.00001 0.00000 -0.01342 -0.01290 -8.50120 Y34 -5.06239 0.00000 0.00000 0.00273 0.00207 -5.06031 Z34 -3.64333 0.00001 0.00000 0.01188 0.01158 -3.63175 X35 -1.60014 -0.00002 0.00000 -0.00686 -0.00648 -1.60661 Y35 -1.94820 0.00002 0.00000 -0.00409 -0.00452 -1.95272 Z35 -2.79445 0.00001 0.00000 -0.00369 -0.00375 -2.79819 X36 3.81643 -0.00004 0.00000 -0.01292 -0.01302 3.80341 Y36 -1.00181 -0.00008 0.00000 -0.02573 -0.02542 -1.02723 Z36 2.20443 0.00006 0.00000 0.01468 0.01501 2.21944 X37 3.60934 -0.00001 0.00000 -0.02354 -0.02367 3.58567 Y37 1.03251 0.00002 0.00000 -0.02655 -0.02625 1.00626 Z37 2.18106 0.00003 0.00000 0.03693 0.03698 2.21804 X38 2.00954 0.00028 0.00000 -0.01352 -0.01371 1.99583 Y38 -2.35996 -0.00008 0.00000 -0.04796 -0.04752 -2.40748 Z38 3.43552 -0.00018 0.00000 -0.00901 -0.00867 3.42685 X39 -1.53434 -0.00001 0.00000 -0.00176 -0.00159 -1.53593 Y39 -0.54193 -0.00001 0.00000 -0.00562 -0.00578 -0.54771 Z39 -0.70234 -0.00002 0.00000 -0.00296 -0.00319 -0.70553 X40 0.53993 0.00003 0.00000 -0.00655 -0.00640 0.53353 Y40 -2.14189 0.00001 0.00000 -0.01378 -0.01383 -2.15571 Z40 -0.16055 0.00005 0.00000 -0.00562 -0.00545 -0.16600 X41 2.08269 0.00002 0.00000 -0.00616 -0.00632 2.07638 Y41 -4.39619 -0.00001 0.00000 -0.04954 -0.04908 -4.44528 Z41 3.60689 -0.00001 0.00000 -0.03333 -0.03273 3.57416 X42 5.98110 0.00002 0.00000 -0.00438 -0.00433 5.97677 Y42 -1.98001 -0.00001 0.00000 -0.00216 -0.00198 -1.98199 Z42 0.81554 -0.00001 0.00000 0.01087 0.01152 0.82707 X43 7.38266 0.00002 0.00000 -0.01887 -0.01872 7.36394 Y43 -0.28234 0.00001 0.00000 0.01433 0.01435 -0.26799 Z43 -0.65421 -0.00002 0.00000 0.01598 0.01654 -0.63766 X44 6.69375 0.00001 0.00000 0.01608 0.01617 6.70992 Y44 -4.52889 -0.00002 0.00000 0.00361 0.00380 -4.52509 Z44 0.86734 -0.00002 0.00000 0.00137 0.00241 0.86975 X45 9.43964 0.00000 0.00000 -0.01422 -0.01392 9.42571 Y45 -1.11356 0.00002 0.00000 0.03588 0.03575 -1.07781 Z45 -2.05260 0.00001 0.00000 0.01088 0.01173 -2.04087 X46 6.81433 0.00000 0.00000 -0.03496 -0.03483 6.77950 Y46 1.68791 0.00000 0.00000 0.00963 0.00963 1.69754 Z46 -0.71011 -0.00001 0.00000 0.02245 0.02271 -0.68740 X47 8.75182 0.00000 0.00000 0.02152 0.02175 8.77358 Y47 -5.35207 0.00000 0.00000 0.02538 0.02544 -5.32663 Z47 -0.52716 0.00001 0.00000 -0.00284 -0.00150 -0.52867 X48 5.65041 0.00000 0.00000 0.02872 0.02873 5.67914 Y48 -5.87166 -0.00001 0.00000 -0.00874 -0.00841 -5.88007 Z48 2.00856 0.00000 0.00000 -0.00154 -0.00042 2.00813 X49 10.12683 0.00001 0.00000 0.00610 0.00644 10.13326 Y49 -3.64930 0.00000 0.00000 0.04146 0.04135 -3.60795 Z49 -1.99102 -0.00001 0.00000 0.00143 0.00268 -1.98834 X50 10.50540 0.00000 0.00000 -0.02647 -0.02609 10.47932 Y50 0.21396 0.00001 0.00000 0.04852 0.04827 0.26224 Z50 -3.19061 0.00000 0.00000 0.01410 0.01489 -3.17572 X51 9.29355 0.00000 0.00000 0.03771 0.03798 9.33154 Y51 -7.32615 -0.00001 0.00000 0.02987 0.02994 -7.29622 Z51 -0.47341 0.00000 0.00000 -0.00937 -0.00773 -0.48114 X52 11.73481 -0.00001 0.00000 0.01020 0.01065 11.74547 Y52 -4.30286 0.00001 0.00000 0.05858 0.05837 -4.24449 Z52 -3.07861 0.00001 0.00000 -0.00209 -0.00062 -3.07922 X53 0.59791 -0.00026 0.00000 -0.03121 -0.03151 0.56640 Y53 -1.38860 0.00014 0.00000 -0.06770 -0.06715 -1.45575 Z53 4.54840 0.00009 0.00000 -0.00799 -0.00791 4.54049 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.067147 0.001800 NO RMS Displacement 0.016496 0.001200 NO Predicted change in Energy=-2.759042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779479 1.419250 -1.368086 2 8 0 1.569736 2.296580 -0.576691 3 6 0 -0.476255 1.165042 -0.522863 4 8 0 -0.231561 1.860013 0.671836 5 6 0 -1.981606 -0.408854 0.738023 6 8 0 -2.534551 -1.701390 0.762989 7 6 0 -3.149630 0.465677 0.268122 8 8 0 -3.812912 -0.419091 -0.618127 9 6 0 -2.764112 1.764284 -0.415250 10 8 0 -1.596724 1.669706 -1.220644 11 6 0 0.008155 4.123344 -0.215637 12 6 0 1.482707 3.245133 1.623695 13 6 0 0.707881 2.901711 0.371672 14 6 0 -3.727503 -1.713147 -0.042322 15 6 0 -4.916161 -1.982895 0.870297 16 6 0 -3.595568 -2.731256 -1.154724 17 1 0 1.344227 0.504948 -1.543664 18 1 0 0.495869 1.877033 -2.318319 19 1 0 -1.651795 -0.128965 1.739198 20 1 0 -3.799306 0.708363 1.118448 21 1 0 -3.567541 2.078045 -1.080427 22 1 0 -2.620466 2.532367 0.349817 23 1 0 -0.712376 4.518155 0.503493 24 1 0 -0.520398 3.869421 -1.133964 25 1 0 0.749070 4.895518 -0.430707 26 1 0 0.808494 3.668944 2.369393 27 1 0 2.247604 3.985895 1.386035 28 1 0 1.965923 2.364506 2.045686 29 1 0 -4.788356 -2.944375 1.370946 30 1 0 -5.837708 -2.010864 0.285901 31 1 0 -5.001911 -1.206545 1.632470 32 1 0 -3.503189 -3.732794 -0.729851 33 1 0 -2.706744 -2.500551 -1.739805 34 1 0 -4.481523 -2.703857 -1.792615 35 8 0 -0.837540 -1.050205 -1.348855 36 6 0 2.024008 -0.557012 1.307143 37 1 0 1.905860 0.518747 1.308159 38 6 0 1.069471 -1.291047 1.944886 39 6 0 -0.802142 -0.308415 -0.240255 40 8 0 0.295277 -1.156820 0.043860 41 1 0 1.115023 -2.369408 2.021083 42 6 0 3.175461 -1.057922 0.569500 43 6 0 3.907044 -0.147659 -0.204124 44 6 0 3.567084 -2.402648 0.589891 45 6 0 4.999241 -0.572021 -0.947373 46 1 0 3.594947 0.891656 -0.228747 47 6 0 4.660262 -2.822629 -0.150816 48 1 0 3.023573 -3.122135 1.191128 49 6 0 5.377296 -1.909932 -0.921763 50 1 0 5.554850 0.139595 -1.546758 51 1 0 4.958354 -3.864122 -0.127369 52 1 0 6.231343 -2.243513 -1.499587 53 1 0 0.311689 -0.790430 2.535028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926688 0.1486545 0.1130620 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 2828.1457327858 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 = 2828.0956329668 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= 1.69D-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 -0.001245 0.000010 0.001010 Ang= -0.18 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32610627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 535. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3261 1918. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 535. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 3269 300. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286782 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.000008360 -0.000000834 0.000001167 2 8 -0.000010081 -0.000005768 0.000024551 3 6 0.000008884 0.000002709 0.000009506 4 8 -0.000000033 0.000000786 -0.000004340 5 6 0.000009572 -0.000027037 -0.000043831 6 8 0.000057281 -0.000028700 0.000037976 7 6 0.000002238 0.000032408 0.000003612 8 8 -0.000042630 0.000015174 -0.000045652 9 6 -0.000004135 -0.000016210 0.000009765 10 8 0.000017426 -0.000006936 -0.000007532 11 6 0.000009097 -0.000009970 0.000011303 12 6 -0.000043712 0.000018023 -0.000023599 13 6 0.000000811 0.000018601 0.000002982 14 6 -0.000018921 -0.000025416 0.000004303 15 6 0.000132684 -0.000034048 -0.000126706 16 6 0.000019356 -0.000015693 -0.000016191 17 1 -0.000013997 -0.000000949 -0.000013730 18 1 -0.000002422 -0.000000513 0.000003274 19 1 -0.000001348 0.000012385 0.000052851 20 1 -0.000006600 0.000009814 0.000028215 21 1 -0.000018734 0.000000955 -0.000007091 22 1 0.000001132 0.000019374 0.000024941 23 1 0.000001109 -0.000005713 -0.000000669 24 1 -0.000006771 -0.000002721 -0.000005036 25 1 0.000000901 -0.000001205 0.000004394 26 1 -0.000004865 0.000005307 0.000007094 27 1 0.000020664 0.000013295 -0.000020943 28 1 0.000027632 -0.000040776 0.000022766 29 1 0.000060593 -0.000164303 0.000066127 30 1 -0.000185340 0.000017340 -0.000132173 31 1 -0.000019050 0.000200943 0.000222373 32 1 0.000007318 -0.000014205 0.000007513 33 1 0.000026875 0.000001050 -0.000035579 34 1 -0.000038556 0.000014226 -0.000031168 35 8 -0.000030953 0.000004337 -0.000038795 36 6 -0.000517881 -0.000229319 0.000282474 37 1 -0.000029615 0.000005875 -0.000049562 38 6 -0.000442489 0.000781579 0.000088320 39 6 0.000030917 -0.000043613 -0.000011845 40 8 0.000000069 -0.000002379 -0.000024918 41 1 0.000039003 -0.000036722 -0.000009115 42 6 -0.000051312 0.000076270 0.000057825 43 6 -0.000103403 0.000032862 0.000107055 44 6 -0.000053147 -0.000033163 0.000066278 45 6 0.000067594 0.000025990 -0.000049885 46 1 0.000000078 0.000037741 0.000031317 47 6 0.000094697 0.000013521 -0.000077686 48 1 0.000000457 0.000028065 -0.000013570 49 6 -0.000008351 -0.000090490 0.000045931 50 1 -0.000002384 -0.000021902 0.000021405 51 1 0.000030287 -0.000052090 -0.000015831 52 1 0.000070423 -0.000049027 -0.000041892 53 1 0.000927995 -0.000428927 -0.000397980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927995 RMS 0.000132053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 27 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 9 10 11 12 13 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12350 0.00001 0.00026 0.00043 0.00063 Eigenvalues --- 0.00086 0.00107 0.00139 0.00161 0.00182 Eigenvalues --- 0.00195 0.00248 0.00275 0.00305 0.00387 Eigenvalues --- 0.00461 0.00550 0.00596 0.00657 0.00836 Eigenvalues --- 0.00852 0.00917 0.01201 0.01465 0.01496 Eigenvalues --- 0.01521 0.01893 0.01919 0.02086 0.02587 Eigenvalues --- 0.02646 0.02951 0.03055 0.03268 0.03403 Eigenvalues --- 0.03496 0.03767 0.03962 0.04350 0.04616 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06750 0.06974 Eigenvalues --- 0.07288 0.07536 0.07812 0.08160 0.08668 Eigenvalues --- 0.08892 0.09358 0.09635 0.09798 0.10260 Eigenvalues --- 0.10337 0.10515 0.10601 0.10711 0.11139 Eigenvalues --- 0.11477 0.11811 0.11977 0.12406 0.12735 Eigenvalues --- 0.13098 0.13294 0.13759 0.14718 0.14965 Eigenvalues --- 0.15662 0.16449 0.17802 0.18465 0.18478 Eigenvalues --- 0.19416 0.19739 0.20734 0.20760 0.21150 Eigenvalues --- 0.21963 0.22383 0.23096 0.23521 0.24403 Eigenvalues --- 0.24813 0.26221 0.26867 0.30789 0.32609 Eigenvalues --- 0.33174 0.36522 0.37686 0.37959 0.42005 Eigenvalues --- 0.43990 0.45690 0.45932 0.49140 0.49700 Eigenvalues --- 0.50200 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61439 0.62898 0.63387 0.66657 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78576 0.78836 0.79210 0.80696 Eigenvalues --- 0.80967 0.83278 0.83836 0.84699 0.85133 Eigenvalues --- 0.85415 0.85805 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90118 0.91453 0.93387 0.94051 Eigenvalues --- 1.00738 1.02754 1.04051 1.10787 1.14095 Eigenvalues --- 1.28820 1.30669 1.33321 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71890 0.40997 -0.23417 -0.22966 -0.22162 Z38 Y39 Z35 Y35 Y40 1 -0.21184 -0.14530 -0.13278 0.12882 0.12651 RFO step: Lambda0=8.209805016D-09 Lambda=-1.59789036D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 TrRot= -0.000543 -0.000009 -0.000317 -1.004161 -0.000277 1.004183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46178 -0.00001 0.00000 0.00832 0.00814 1.46992 Y1 2.70549 0.00000 0.00000 -0.01941 -0.02006 2.68543 Z1 -2.84212 0.00000 0.00000 -0.00959 -0.01032 -2.85244 X2 2.95964 -0.00001 0.00000 0.01036 0.00992 2.96956 Y2 4.36178 -0.00001 0.00000 -0.01388 -0.01415 4.34763 Z2 -1.34929 0.00002 0.00000 -0.01786 -0.01875 -1.36804 X3 -0.91252 0.00001 0.00000 0.00895 0.00854 -0.90398 Y3 2.23416 0.00000 0.00000 -0.01018 -0.01050 2.22366 Z3 -1.24412 0.00001 0.00000 -0.00629 -0.00726 -1.25138 X4 -0.44656 0.00000 0.00000 0.01485 0.01408 -0.43248 Y4 3.54989 0.00000 0.00000 -0.00732 -0.00711 3.54278 Z4 1.01139 0.00000 0.00000 -0.00914 -0.01035 1.00104 X5 -3.76531 0.00001 0.00000 0.00256 0.00186 -3.76345 Y5 -0.72844 -0.00003 0.00000 0.00161 0.00179 -0.72665 Z5 1.14343 -0.00004 0.00000 -0.00072 -0.00143 1.14200 X6 -4.81685 0.00006 0.00000 -0.00338 -0.00403 -4.82089 Y6 -3.16805 -0.00003 0.00000 0.00446 0.00463 -3.16342 Z6 1.19458 0.00004 0.00000 0.00621 0.00591 1.20049 X7 -5.96805 0.00000 0.00000 0.00557 0.00497 -5.96308 Y7 0.92872 0.00003 0.00000 0.00660 0.00652 0.93524 Z7 0.25273 0.00000 0.00000 0.00105 -0.00037 0.25236 X8 -7.22600 -0.00004 0.00000 -0.00298 -0.00330 -7.22930 Y8 -0.74257 0.00002 0.00000 0.00699 0.00650 -0.73607 Z8 -1.41932 -0.00005 0.00000 0.00668 0.00546 -1.41386 X9 -5.23285 0.00000 0.00000 0.01127 0.01081 -5.22204 Y9 3.37864 -0.00002 0.00000 0.00218 0.00181 3.38045 Z9 -1.04265 0.00001 0.00000 -0.00463 -0.00651 -1.04916 X10 -3.02730 0.00002 0.00000 0.00998 0.00975 -3.01755 Y10 3.19143 -0.00001 0.00000 -0.00614 -0.00682 3.18461 Z10 -2.56431 -0.00001 0.00000 -0.00586 -0.00737 -2.57168 X11 0.01806 0.00001 0.00000 0.01570 0.01509 0.03315 Y11 7.82297 -0.00001 0.00000 -0.01008 -0.01025 7.81272 Z11 -0.67266 0.00001 0.00000 -0.01637 -0.01851 -0.69116 X12 2.80002 -0.00004 0.00000 0.02371 0.02262 2.82265 Y12 6.16150 0.00002 0.00000 -0.00724 -0.00654 6.15496 Z12 2.80591 -0.00002 0.00000 -0.02188 -0.02321 2.78269 X13 1.33407 0.00000 0.00000 0.01578 0.01506 1.34912 Y13 5.51265 0.00002 0.00000 -0.00979 -0.00967 5.50298 Z13 0.44097 0.00000 0.00000 -0.01629 -0.01770 0.42328 X14 -7.07125 -0.00002 0.00000 -0.00651 -0.00694 -7.07819 Y14 -3.18663 -0.00003 0.00000 0.00799 0.00775 -3.17888 Z14 -0.32722 0.00000 0.00000 0.01057 0.00994 -0.31728 X15 -9.31887 0.00013 0.00000 -0.00371 -0.00438 -9.32326 Y15 -3.68746 -0.00003 0.00000 0.01638 0.01650 -3.67096 Z15 1.39819 -0.00013 0.00000 0.01693 0.01608 1.41427 X16 -6.82714 0.00002 0.00000 -0.01467 -0.01474 -6.84189 Y16 -5.11467 -0.00002 0.00000 0.00367 0.00295 -5.11173 Z16 -2.42621 -0.00002 0.00000 0.01323 0.01309 -2.41311 X17 2.52430 -0.00001 0.00000 0.00692 0.00683 2.53113 Y17 0.97428 0.00000 0.00000 -0.02190 -0.02259 0.95168 Z17 -3.17108 -0.00001 0.00000 -0.00223 -0.00239 -3.17347 X18 0.92819 0.00000 0.00000 0.00835 0.00842 0.93662 Y18 3.56910 0.00000 0.00000 -0.02730 -0.02838 3.54071 Z18 -4.63921 0.00000 0.00000 -0.01337 -0.01438 -4.65359 X19 -3.14063 0.00000 0.00000 0.00877 0.00778 -3.13285 Y19 -0.19814 0.00001 0.00000 0.00408 0.00471 -0.19343 Z19 3.03452 0.00005 0.00000 -0.00296 -0.00370 3.03082 X20 -7.19452 -0.00001 0.00000 0.01027 0.00942 -7.18510 Y20 1.39328 0.00001 0.00000 0.01350 0.01377 1.40705 Z20 1.85885 0.00003 0.00000 0.00289 0.00117 1.86003 X21 -6.74949 -0.00002 0.00000 0.01201 0.01172 -6.73777 Y21 3.97363 0.00000 0.00000 0.00359 0.00290 3.97653 Z21 -2.30063 -0.00001 0.00000 -0.00506 -0.00731 -2.30794 X22 -4.95747 0.00000 0.00000 0.01577 0.01506 -4.94240 Y22 4.83171 0.00002 0.00000 0.00443 0.00440 4.83612 Z22 0.40075 0.00002 0.00000 -0.00754 -0.00973 0.39102 X23 -1.34152 0.00000 0.00000 0.01827 0.01744 -1.32408 Y23 8.57497 -0.00001 0.00000 -0.00789 -0.00777 8.56720 Z23 0.68507 0.00000 0.00000 -0.01524 -0.01776 0.66731 X24 -0.98205 -0.00001 0.00000 0.01320 0.01286 -0.96919 Y24 7.34301 0.00000 0.00000 -0.01100 -0.01160 7.33142 Z24 -2.40727 -0.00001 0.00000 -0.01450 -0.01668 -2.42395 X25 1.42215 0.00000 0.00000 0.01600 0.01542 1.43757 Y25 9.27770 0.00000 0.00000 -0.01132 -0.01156 9.26613 Z25 -1.08145 0.00000 0.00000 -0.01956 -0.02183 -1.10328 X26 1.52812 0.00000 0.00000 0.02951 0.02819 1.55631 Y26 6.96815 0.00001 0.00000 -0.00606 -0.00505 6.96309 Z26 4.21375 0.00001 0.00000 -0.01775 -0.01946 4.19429 X27 4.24927 0.00002 0.00000 0.02196 0.02090 4.27017 Y27 7.55667 0.00001 0.00000 -0.00763 -0.00701 7.54967 Z27 2.35453 -0.00002 0.00000 -0.02856 -0.03001 2.32451 X28 3.70864 0.00003 0.00000 0.02799 0.02682 3.73546 Y28 4.49619 -0.00004 0.00000 -0.00582 -0.00491 4.49128 Z28 3.60608 0.00002 0.00000 -0.02484 -0.02565 3.58043 X29 -9.08230 0.00006 0.00000 -0.00628 -0.00705 -9.08935 Y29 -5.50350 -0.00016 0.00000 0.01443 0.01477 -5.48873 Z29 2.34724 0.00007 0.00000 0.01620 0.01581 2.36306 X30 -11.06048 -0.00019 0.00000 -0.00795 -0.00846 -11.06893 Y30 -3.73739 0.00002 0.00000 0.02333 0.02315 -3.71423 Z30 0.29391 -0.00013 0.00000 0.02123 0.02013 0.31404 X31 -9.47694 -0.00002 0.00000 0.00599 0.00507 -9.47187 Y31 -2.21759 0.00020 0.00000 0.01749 0.01794 -2.19965 Z31 2.83609 0.00022 0.00000 0.01919 0.01797 2.85406 X32 -6.65772 0.00001 0.00000 -0.01677 -0.01692 -6.67465 Y32 -7.00646 -0.00001 0.00000 0.00477 0.00424 -7.00222 Z32 -1.62023 0.00001 0.00000 0.01682 0.01715 -1.60308 X33 -5.14633 0.00003 0.00000 -0.01575 -0.01567 -5.16200 Y33 -4.68507 0.00000 0.00000 -0.00201 -0.00295 -4.68803 Z33 -3.53254 -0.00004 0.00000 0.00903 0.00904 -3.52351 X34 -8.50120 -0.00004 0.00000 -0.01690 -0.01680 -8.51800 Y34 -5.06031 0.00001 0.00000 0.00515 0.00411 -5.05620 Z34 -3.63175 -0.00003 0.00000 0.01618 0.01577 -3.61597 X35 -1.60661 -0.00003 0.00000 -0.01000 -0.01008 -1.61670 Y35 -1.95272 0.00000 0.00000 -0.00401 -0.00472 -1.95744 Z35 -2.79819 -0.00004 0.00000 -0.00874 -0.00884 -2.80703 X36 3.80341 -0.00052 0.00000 -0.03410 -0.03495 3.76846 Y36 -1.02723 -0.00023 0.00000 -0.03393 -0.03334 -1.06057 Z36 2.21944 0.00028 0.00000 0.01374 0.01423 2.23368 X37 3.58567 -0.00003 0.00000 -0.04988 -0.05078 3.53488 Y37 1.00626 0.00001 0.00000 -0.03544 -0.03484 0.97142 Z37 2.21804 -0.00005 0.00000 0.04226 0.04225 2.26029 X38 1.99583 -0.00044 0.00000 -0.02156 -0.02256 1.97327 Y38 -2.40748 0.00078 0.00000 -0.06441 -0.06357 -2.47105 Z38 3.42685 0.00009 0.00000 -0.00706 -0.00650 3.42034 X39 -1.53593 0.00003 0.00000 -0.00117 -0.00159 -1.53752 Y39 -0.54771 -0.00004 0.00000 -0.00814 -0.00835 -0.55606 Z39 -0.70553 -0.00001 0.00000 -0.00543 -0.00585 -0.71138 X40 0.53353 0.00000 0.00000 -0.01064 -0.01111 0.52242 Y40 -2.15571 0.00000 0.00000 -0.02148 -0.02152 -2.17723 Z40 -0.16600 -0.00002 0.00000 -0.01038 -0.01011 -0.17611 X41 2.07638 0.00004 0.00000 -0.00466 -0.00564 2.07074 Y41 -4.44528 -0.00004 0.00000 -0.06623 -0.06537 -4.51064 Z41 3.57416 -0.00001 0.00000 -0.04066 -0.03962 3.53454 X42 5.97677 -0.00005 0.00000 -0.02021 -0.02084 5.95594 Y42 -1.98199 0.00008 0.00000 -0.00139 -0.00107 -1.98306 Z42 0.82707 0.00006 0.00000 0.01078 0.01182 0.83888 X43 7.36394 -0.00010 0.00000 -0.02206 -0.02251 7.34143 Y43 -0.26799 0.00003 0.00000 0.02568 0.02569 -0.24231 Z43 -0.63766 0.00011 0.00000 0.04151 0.04234 -0.59532 X44 6.70992 -0.00005 0.00000 -0.00309 -0.00366 6.70626 Y44 -4.52509 -0.00003 0.00000 0.00282 0.00315 -4.52194 Z44 0.86975 0.00007 0.00000 -0.01759 -0.01585 0.85390 X45 9.42571 0.00007 0.00000 -0.00960 -0.00983 9.41589 Y45 -1.07781 0.00003 0.00000 0.05601 0.05573 -1.02208 Z45 -2.04087 -0.00005 0.00000 0.04116 0.04248 -1.99839 X46 6.77950 0.00000 0.00000 -0.03433 -0.03481 6.74469 Y46 1.69754 0.00004 0.00000 0.02228 0.02227 1.71982 Z46 -0.68740 0.00003 0.00000 0.06307 0.06336 -0.62405 X47 8.77358 0.00009 0.00000 0.00908 0.00873 8.78231 Y47 -5.32663 0.00001 0.00000 0.03317 0.03322 -5.29341 Z47 -0.52867 -0.00008 0.00000 -0.01801 -0.01578 -0.54444 X48 5.67914 0.00000 0.00000 0.00027 -0.00044 5.67870 Y48 -5.88007 0.00003 0.00000 -0.01830 -0.01773 -5.89780 Z48 2.00813 -0.00001 0.00000 -0.04007 -0.03816 1.96997 X49 10.13326 -0.00001 0.00000 0.00573 0.00555 10.13882 Y49 -3.60795 -0.00009 0.00000 0.05981 0.05956 -3.54839 Z49 -1.98834 0.00005 0.00000 0.01078 0.01280 -1.97554 X50 10.47932 0.00000 0.00000 -0.01211 -0.01220 10.46712 Y50 0.26224 -0.00002 0.00000 0.07714 0.07663 0.33887 Z50 -3.17572 0.00002 0.00000 0.06411 0.06527 -3.11045 X51 9.33154 0.00003 0.00000 0.02119 0.02088 9.35242 Y51 -7.29622 -0.00005 0.00000 0.03596 0.03603 -7.26018 Z51 -0.48114 -0.00002 0.00000 -0.04075 -0.03797 -0.51911 X52 11.74547 0.00007 0.00000 0.01420 0.01420 11.75967 Y52 -4.24449 -0.00005 0.00000 0.08350 0.08303 -4.16146 Z52 -3.07922 -0.00004 0.00000 0.00904 0.01145 -3.06778 X53 0.56640 0.00093 0.00000 -0.01570 -0.01689 0.54951 Y53 -1.45575 -0.00043 0.00000 -0.09742 -0.09635 -1.55210 Z53 4.54049 -0.00040 0.00000 0.01569 0.01581 4.55631 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.096349 0.001800 NO RMS Displacement 0.023774 0.001200 NO Predicted change in Energy=-8.491154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789799 1.411195 -1.367521 2 8 0 1.584654 2.285211 -0.577094 3 6 0 -0.466635 1.163674 -0.521525 4 8 0 -0.216044 1.854547 0.674352 5 6 0 -1.981737 -0.402759 0.736236 6 8 0 -2.543040 -1.691646 0.759876 7 6 0 -3.144609 0.480923 0.270655 8 8 0 -3.815962 -0.397532 -0.616031 9 6 0 -2.750818 1.778265 -0.410708 10 8 0 -1.584491 1.677685 -1.217124 11 6 0 0.033284 4.118864 -0.208202 12 6 0 1.508471 3.229118 1.624833 13 6 0 0.728096 2.892308 0.374431 14 6 0 -3.737663 -1.693619 -0.043170 15 6 0 -4.925935 -1.957665 0.871778 16 6 0 -3.614131 -2.710237 -1.158095 17 1 0 1.350112 0.493970 -1.542733 18 1 0 0.508075 1.869622 -2.318006 19 1 0 -1.647538 -0.126766 1.737312 20 1 0 -3.790832 0.726585 1.122899 21 1 0 -3.552564 2.098583 -1.074901 22 1 0 -2.601709 2.543995 0.355786 23 1 0 -0.684306 4.514956 0.513041 24 1 0 -0.497589 3.870137 -1.126525 25 1 0 0.777476 4.888215 -0.421972 26 1 0 0.839023 3.653376 2.374342 27 1 0 2.275429 3.967512 1.386505 28 1 0 1.990381 2.345682 2.041863 29 1 0 -4.803388 -2.922613 1.368319 30 1 0 -5.849810 -1.975989 0.289562 31 1 0 -5.003434 -1.183354 1.638141 32 1 0 -3.526921 -3.713199 -0.735193 33 1 0 -2.724944 -2.483856 -1.744514 34 1 0 -4.501132 -2.676019 -1.794324 35 8 0 -0.846866 -1.043606 -1.357349 36 6 0 2.003808 -0.588118 1.312374 37 1 0 1.881650 0.487231 1.332632 38 6 0 1.052910 -1.336822 1.936171 39 6 0 -0.803829 -0.308451 -0.244154 40 8 0 0.285127 -1.169411 0.034036 41 1 0 1.103046 -2.416523 1.990413 42 6 0 3.160620 -1.073600 0.571341 43 6 0 3.894934 -0.149085 -0.182415 44 6 0 3.555870 -2.417670 0.571540 45 6 0 4.992041 -0.558938 -0.927381 46 1 0 3.580544 0.889721 -0.191625 47 6 0 4.653826 -2.823146 -0.170902 48 1 0 3.011206 -3.148385 1.158033 49 6 0 5.372804 -1.896362 -0.923001 50 1 0 5.549221 0.163858 -1.511802 51 1 0 4.954120 -3.864379 -0.163500 52 1 0 6.230012 -2.218620 -1.502951 53 1 0 0.300216 -0.852972 2.540173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2936450 0.1487531 0.1132210 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 2829.0200704692 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 = 2828.9699283956 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= 1.69D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001816 0.000060 0.002022 Ang= -0.31 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 8.33D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 3291 377. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 3.73D-15 for 3260 348. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286188 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 -0.000006712 0.000006358 -0.000010337 2 8 0.000037758 -0.000014376 -0.000077942 3 6 -0.000005194 -0.000015143 -0.000010031 4 8 -0.000020299 -0.000012835 -0.000031708 5 6 0.000031125 0.000022061 0.000039148 6 8 -0.000053335 0.000035047 -0.000044740 7 6 -0.000002697 -0.000028896 0.000008014 8 8 0.000024299 -0.000055472 0.000077553 9 6 0.000005376 -0.000000105 0.000001165 10 8 -0.000000090 -0.000013184 0.000059209 11 6 0.000016813 0.000003130 -0.000004292 12 6 -0.000048069 0.000044944 -0.000105398 13 6 0.000014935 0.000008380 0.000008885 14 6 -0.000021504 0.000028776 -0.000002402 15 6 -0.000082106 0.000003444 0.000113727 16 6 -0.000017621 -0.000010286 0.000019681 17 1 -0.000042597 0.000041498 -0.000005545 18 1 -0.000000770 0.000004123 0.000018865 19 1 0.000005250 -0.000031374 -0.000088224 20 1 0.000025835 -0.000023192 -0.000042895 21 1 0.000014689 -0.000007361 0.000025746 22 1 0.000002394 -0.000015593 -0.000011127 23 1 -0.000036820 0.000014611 0.000040540 24 1 -0.000032330 -0.000010644 -0.000038046 25 1 0.000014971 -0.000001384 -0.000003357 26 1 -0.000080528 0.000017981 0.000067477 27 1 0.000011079 0.000035713 -0.000043911 28 1 0.000096897 -0.000180566 0.000085529 29 1 -0.000064657 0.000166104 -0.000095945 30 1 0.000137287 -0.000017470 0.000106388 31 1 0.000022783 -0.000184742 -0.000199030 32 1 -0.000021038 0.000048899 -0.000042742 33 1 -0.000038412 0.000009460 0.000026467 34 1 -0.000008554 -0.000010249 0.000006276 35 8 0.000044988 0.000082240 0.000227036 36 6 0.000596765 0.000153671 -0.000237858 37 1 0.000051975 -0.000141786 0.000089425 38 6 0.000958138 -0.000896950 -0.000414397 39 6 -0.000005892 -0.000076064 -0.000065800 40 8 -0.000116961 0.000122451 0.000013739 41 1 -0.000030491 0.000111565 -0.000003724 42 6 0.000021540 0.000036120 -0.000033348 43 6 0.000077457 -0.000105491 -0.000060640 44 6 0.000037655 0.000024956 -0.000094568 45 6 -0.000092663 0.000074682 0.000096675 46 1 -0.000019650 0.000069437 -0.000037148 47 6 -0.000082051 0.000053954 0.000067566 48 1 0.000045011 0.000009423 -0.000042658 49 6 -0.000054604 -0.000039602 0.000018578 50 1 -0.000021654 -0.000011809 0.000038649 51 1 -0.000029795 0.000016510 0.000016414 52 1 -0.000020680 0.000000259 0.000062931 53 1 -0.001237243 0.000658779 0.000512129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001237243 RMS 0.000179237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 28 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 11 12 13 14 19 20 21 22 23 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12351 -0.00013 0.00007 0.00050 0.00065 Eigenvalues --- 0.00087 0.00108 0.00144 0.00162 0.00182 Eigenvalues --- 0.00195 0.00248 0.00275 0.00305 0.00385 Eigenvalues --- 0.00461 0.00550 0.00596 0.00658 0.00836 Eigenvalues --- 0.00851 0.00914 0.01202 0.01465 0.01500 Eigenvalues --- 0.01522 0.01893 0.01920 0.02127 0.02589 Eigenvalues --- 0.02648 0.02968 0.03060 0.03273 0.03414 Eigenvalues --- 0.03496 0.03767 0.03963 0.04351 0.04615 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06511 0.06567 0.06750 0.06974 Eigenvalues --- 0.07289 0.07536 0.07815 0.08159 0.08668 Eigenvalues --- 0.08892 0.09359 0.09635 0.09798 0.10260 Eigenvalues --- 0.10338 0.10515 0.10601 0.10710 0.11140 Eigenvalues --- 0.11479 0.11811 0.11977 0.12416 0.12745 Eigenvalues --- 0.13099 0.13299 0.13760 0.14718 0.14966 Eigenvalues --- 0.15663 0.16455 0.17802 0.18463 0.18479 Eigenvalues --- 0.19416 0.19737 0.20734 0.20760 0.21150 Eigenvalues --- 0.21962 0.22383 0.23096 0.23521 0.24404 Eigenvalues --- 0.24814 0.26220 0.26866 0.30790 0.32621 Eigenvalues --- 0.33174 0.36522 0.37686 0.37958 0.42008 Eigenvalues --- 0.43990 0.45690 0.45934 0.49140 0.49715 Eigenvalues --- 0.50200 0.53129 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61440 0.62899 0.63393 0.66657 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78574 0.78833 0.79212 0.80693 Eigenvalues --- 0.80968 0.83282 0.83835 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87624 0.88605 Eigenvalues --- 0.89596 0.90117 0.91451 0.93387 0.94060 Eigenvalues --- 1.00746 1.02753 1.04057 1.10786 1.14097 Eigenvalues --- 1.28825 1.30669 1.33324 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71885 0.41000 -0.23377 -0.23008 -0.22176 Z38 Y39 Z35 Y35 Y40 1 -0.21205 -0.14533 -0.13273 0.12875 0.12669 RFO step: Lambda0=1.314908997D-07 Lambda=-1.31808759D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 TrRot= 0.000345 -0.000136 0.000102 -1.311367 -0.000162 1.311429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46992 -0.00001 0.00000 0.01563 0.01593 1.48585 Y1 2.68543 0.00001 0.00000 -0.01716 -0.01765 2.66778 Z1 -2.85244 -0.00001 0.00000 0.00096 0.00071 -2.85173 X2 2.96956 0.00004 0.00000 0.01284 0.01297 2.98253 Y2 4.34763 -0.00001 0.00000 -0.01569 -0.01585 4.33177 Z2 -1.36804 -0.00008 0.00000 0.00207 0.00162 -1.36642 X3 -0.90398 -0.00001 0.00000 0.00907 0.00933 -0.89465 Y3 2.22366 -0.00002 0.00000 -0.00893 -0.00932 2.21434 Z3 -1.25138 -0.00001 0.00000 -0.00657 -0.00686 -1.25823 X4 -0.43248 -0.00002 0.00000 0.00236 0.00245 -0.43004 Y4 3.54278 -0.00001 0.00000 -0.00316 -0.00317 3.53961 Z4 1.00104 -0.00003 0.00000 -0.00860 -0.00908 0.99197 X5 -3.76345 0.00003 0.00000 -0.00016 0.00018 -3.76326 Y5 -0.72665 0.00002 0.00000 0.00923 0.00904 -0.71761 Z5 1.14200 0.00004 0.00000 -0.00052 -0.00046 1.14154 X6 -4.82089 -0.00005 0.00000 -0.00481 -0.00433 -4.82521 Y6 -3.16342 0.00004 0.00000 0.01170 0.01146 -3.15197 Z6 1.20049 -0.00004 0.00000 0.01629 0.01668 1.21718 X7 -5.96308 0.00000 0.00000 0.00383 0.00410 -5.95897 Y7 0.93524 -0.00003 0.00000 0.00663 0.00616 0.94140 Z7 0.25236 0.00001 0.00000 -0.01476 -0.01505 0.23731 X8 -7.22930 0.00002 0.00000 0.00345 0.00390 -7.22540 Y8 -0.73607 -0.00006 0.00000 -0.00329 -0.00409 -0.74016 Z8 -1.41386 0.00008 0.00000 -0.00448 -0.00457 -1.41843 X9 -5.22204 0.00001 0.00000 0.00898 0.00916 -5.21288 Y9 3.38045 0.00000 0.00000 -0.00207 -0.00269 3.37776 Z9 -1.04916 0.00000 0.00000 -0.02894 -0.02959 -1.07875 X10 -3.01755 0.00000 0.00000 0.01568 0.01594 -3.00161 Y10 3.18461 -0.00001 0.00000 -0.00986 -0.01059 3.17403 Z10 -2.57168 0.00006 0.00000 -0.01801 -0.01854 -2.59021 X11 0.03315 0.00002 0.00000 0.01850 0.01840 0.05155 Y11 7.81272 0.00000 0.00000 -0.00791 -0.00816 7.80457 Z11 -0.69116 0.00000 0.00000 -0.01464 -0.01576 -0.70692 X12 2.82265 -0.00005 0.00000 0.00203 0.00188 2.82452 Y12 6.15496 0.00004 0.00000 -0.00857 -0.00810 6.14686 Z12 2.78269 -0.00011 0.00000 -0.00147 -0.00221 2.78048 X13 1.34912 0.00001 0.00000 0.00921 0.00920 1.35833 Y13 5.50298 0.00001 0.00000 -0.00897 -0.00896 5.49402 Z13 0.42328 0.00001 0.00000 -0.00580 -0.00651 0.41677 X14 -7.07819 -0.00002 0.00000 -0.00333 -0.00277 -7.08096 Y14 -3.17888 0.00003 0.00000 0.00491 0.00429 -3.17458 Z14 -0.31728 0.00000 0.00000 0.01448 0.01478 -0.30250 X15 -9.32326 -0.00008 0.00000 -0.00630 -0.00579 -9.32904 Y15 -3.67096 0.00000 0.00000 0.02310 0.02261 -3.64835 Z15 1.41427 0.00011 0.00000 0.01564 0.01593 1.43020 X16 -6.84189 -0.00002 0.00000 -0.00471 -0.00395 -6.84583 Y16 -5.11173 -0.00001 0.00000 -0.01238 -0.01331 -5.12504 Z16 -2.41311 0.00002 0.00000 0.03062 0.03124 -2.38188 X17 2.53113 -0.00004 0.00000 0.01395 0.01437 2.54550 Y17 0.95168 0.00004 0.00000 -0.01978 -0.02026 0.93142 Z17 -3.17347 -0.00001 0.00000 0.00897 0.00904 -3.16444 X18 0.93662 0.00000 0.00000 0.02338 0.02370 0.96032 Y18 3.54071 0.00000 0.00000 -0.02076 -0.02157 3.51914 Z18 -4.65359 0.00002 0.00000 -0.00319 -0.00360 -4.65719 X19 -3.13285 0.00001 0.00000 -0.00042 -0.00019 -3.13305 Y19 -0.19343 -0.00003 0.00000 0.02249 0.02264 -0.17079 Z19 3.03082 -0.00009 0.00000 -0.00447 -0.00447 3.02635 X20 -7.18510 0.00003 0.00000 0.00214 0.00232 -7.18277 Y20 1.40705 -0.00002 0.00000 0.01894 0.01865 1.42571 Z20 1.86003 -0.00004 0.00000 -0.01992 -0.02034 1.83969 X21 -6.73777 0.00001 0.00000 0.01421 0.01441 -6.72336 Y21 3.97653 -0.00001 0.00000 -0.01141 -0.01233 3.96420 Z21 -2.30794 0.00003 0.00000 -0.03962 -0.04042 -2.34836 X22 -4.94240 0.00000 0.00000 0.00163 0.00167 -4.94074 Y22 4.83612 -0.00002 0.00000 0.00787 0.00749 4.84361 Z22 0.39102 -0.00001 0.00000 -0.03765 -0.03852 0.35251 X23 -1.32408 -0.00004 0.00000 0.01847 0.01826 -1.30582 Y23 8.56720 0.00001 0.00000 0.00070 0.00058 8.56778 Z23 0.66731 0.00004 0.00000 -0.01900 -0.02030 0.64701 X24 -0.96919 -0.00003 0.00000 0.01975 0.01974 -0.94944 Y24 7.33142 -0.00001 0.00000 -0.00994 -0.01051 7.32090 Z24 -2.42395 -0.00004 0.00000 -0.01534 -0.01642 -2.44037 X25 1.43757 0.00001 0.00000 0.02433 0.02415 1.46172 Y25 9.26613 0.00000 0.00000 -0.01400 -0.01422 9.25191 Z25 -1.10328 0.00000 0.00000 -0.01652 -0.01781 -1.12109 X26 1.55631 -0.00008 0.00000 -0.00474 -0.00500 1.55131 Y26 6.96309 0.00002 0.00000 -0.01653 -0.01591 6.94718 Z26 4.19429 0.00007 0.00000 -0.00208 -0.00301 4.19128 X27 4.27017 0.00001 0.00000 -0.00230 -0.00252 4.26765 Y27 7.54967 0.00004 0.00000 -0.00182 -0.00133 7.54834 Z27 2.32451 -0.00004 0.00000 0.00392 0.00301 2.32753 X28 3.73546 0.00010 0.00000 0.00770 0.00762 3.74308 Y28 4.49128 -0.00018 0.00000 -0.00751 -0.00686 4.48442 Z28 3.58043 0.00009 0.00000 -0.00281 -0.00325 3.57718 X29 -9.08935 -0.00006 0.00000 -0.01023 -0.00965 -9.09900 Y29 -5.48873 0.00017 0.00000 0.03192 0.03160 -5.45713 Z29 2.36306 -0.00010 0.00000 0.03264 0.03322 2.39627 X30 -11.06893 0.00014 0.00000 -0.00423 -0.00367 -11.07260 Y30 -3.71423 -0.00002 0.00000 0.01461 0.01384 -3.70039 Z30 0.31404 0.00011 0.00000 0.01361 0.01383 0.32787 X31 -9.47187 0.00002 0.00000 -0.00721 -0.00685 -9.47872 Y31 -2.19965 -0.00018 0.00000 0.03620 0.03592 -2.16372 Z31 2.85406 -0.00020 0.00000 0.00126 0.00131 2.85537 X32 -6.67465 -0.00002 0.00000 -0.00787 -0.00702 -6.68167 Y32 -7.00222 0.00005 0.00000 -0.00558 -0.00637 -7.00859 Z32 -1.60308 -0.00004 0.00000 0.04679 0.04772 -1.55536 X33 -5.16200 -0.00004 0.00000 -0.00314 -0.00236 -5.16435 Y33 -4.68803 0.00001 0.00000 -0.02370 -0.02470 -4.71273 Z33 -3.52351 0.00003 0.00000 0.02851 0.02913 -3.49438 X34 -8.51800 -0.00001 0.00000 -0.00362 -0.00282 -8.52082 Y34 -5.05620 -0.00001 0.00000 -0.02062 -0.02184 -5.07805 Z34 -3.61597 0.00001 0.00000 0.02890 0.02945 -3.58652 X35 -1.61670 0.00004 0.00000 -0.00253 -0.00195 -1.61865 Y35 -1.95744 0.00008 0.00000 -0.00883 -0.00950 -1.96694 Z35 -2.80703 0.00023 0.00000 0.00301 0.00336 -2.80367 X36 3.76846 0.00060 0.00000 -0.00923 -0.00892 3.75955 Y36 -1.06057 0.00015 0.00000 -0.02579 -0.02534 -1.08591 Z36 2.23368 -0.00024 0.00000 0.02541 0.02583 2.25951 X37 3.53488 0.00005 0.00000 -0.01387 -0.01368 3.52121 Y37 0.97142 -0.00014 0.00000 -0.02678 -0.02633 0.94509 Z37 2.26029 0.00009 0.00000 0.05666 0.05676 2.31705 X38 1.97327 0.00096 0.00000 -0.01524 -0.01488 1.95839 Y38 -2.47105 -0.00090 0.00000 -0.04844 -0.04792 -2.51897 Z38 3.42034 -0.00041 0.00000 -0.00424 -0.00366 3.41669 X39 -1.53752 -0.00001 0.00000 0.00072 0.00113 -1.53638 Y39 -0.55606 -0.00008 0.00000 -0.00562 -0.00596 -0.56203 Z39 -0.71138 -0.00007 0.00000 -0.00006 0.00007 -0.71131 X40 0.52242 -0.00012 0.00000 -0.00482 -0.00434 0.51809 Y40 -2.17723 0.00012 0.00000 -0.01198 -0.01212 -2.18935 Z40 -0.17611 0.00001 0.00000 0.00401 0.00447 -0.17163 X41 2.07074 -0.00003 0.00000 -0.01384 -0.01336 2.05738 Y41 -4.51064 0.00011 0.00000 -0.04966 -0.04912 -4.55976 Z41 3.53454 0.00000 0.00000 -0.03248 -0.03157 3.50297 X42 5.95594 0.00002 0.00000 -0.00744 -0.00701 5.94893 Y42 -1.98306 0.00004 0.00000 -0.00020 0.00016 -1.98290 Z42 0.83888 -0.00003 0.00000 0.01332 0.01398 0.85286 X43 7.34143 0.00008 0.00000 -0.00556 -0.00518 7.33625 Y43 -0.24231 -0.00011 0.00000 0.02562 0.02585 -0.21646 Z43 -0.59532 -0.00006 0.00000 0.04592 0.04636 -0.54896 X44 6.70626 0.00004 0.00000 -0.01092 -0.01033 6.69593 Y44 -4.52194 0.00002 0.00000 -0.00108 -0.00068 -4.52262 Z44 0.85390 -0.00009 0.00000 -0.03489 -0.03380 0.82009 X45 9.41589 -0.00009 0.00000 -0.00441 -0.00392 9.41197 Y45 -1.02208 0.00007 0.00000 0.05062 0.05075 -0.97133 Z45 -1.99839 0.00010 0.00000 0.03433 0.03497 -1.96341 X46 6.74469 -0.00002 0.00000 -0.00763 -0.00737 6.73732 Y46 1.71982 0.00007 0.00000 0.02576 0.02595 1.74577 Z46 -0.62405 -0.00004 0.00000 0.07710 0.07721 -0.54683 X47 8.78231 -0.00008 0.00000 -0.01042 -0.00973 8.77259 Y47 -5.29341 0.00005 0.00000 0.02370 0.02401 -5.26940 Z47 -0.54444 0.00007 0.00000 -0.04724 -0.04595 -0.59039 X48 5.67870 0.00005 0.00000 -0.01419 -0.01356 5.66515 Y48 -5.89780 0.00001 0.00000 -0.02236 -0.02185 -5.91965 Z48 1.96997 -0.00004 0.00000 -0.06392 -0.06265 1.90733 X49 10.13882 -0.00005 0.00000 -0.00589 -0.00524 10.13358 Y49 -3.54839 -0.00004 0.00000 0.04970 0.04987 -3.49852 Z49 -1.97554 0.00002 0.00000 -0.01163 -0.01056 -1.98610 X50 10.46712 -0.00002 0.00000 -0.00224 -0.00179 10.46532 Y50 0.33887 -0.00001 0.00000 0.07106 0.07109 0.40996 Z50 -3.11045 0.00004 0.00000 0.06107 0.06155 -3.04891 X51 9.35242 -0.00003 0.00000 -0.01327 -0.01246 9.33996 Y51 -7.26018 0.00002 0.00000 0.02260 0.02295 -7.23724 Z51 -0.51911 0.00002 0.00000 -0.08448 -0.08285 -0.60196 X52 11.75967 -0.00002 0.00000 -0.00390 -0.00318 11.75649 Y52 -4.16146 0.00000 0.00000 0.06900 0.06910 -4.09236 Z52 -3.06778 0.00006 0.00000 -0.01999 -0.01876 -3.08654 X53 0.54951 -0.00124 0.00000 -0.03728 -0.03702 0.51249 Y53 -1.55210 0.00066 0.00000 -0.06800 -0.06739 -1.61949 Z53 4.55631 0.00051 0.00000 -0.00607 -0.00569 4.55062 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.082848 0.001800 NO RMS Displacement 0.023785 0.001200 NO Predicted change in Energy=-1.863011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803770 1.402020 -1.363849 2 8 0 1.599843 2.272381 -0.570646 3 6 0 -0.457494 1.161784 -0.523026 4 8 0 -0.208642 1.852467 0.673303 5 6 0 -1.983826 -0.392024 0.734042 6 8 0 -2.552261 -1.677666 0.763716 7 6 0 -3.141115 0.495443 0.261987 8 8 0 -3.815351 -0.384117 -0.621424 9 6 0 -2.739529 1.788138 -0.424131 10 8 0 -1.569579 1.680742 -1.224314 11 6 0 0.057920 4.115069 -0.207847 12 6 0 1.520080 3.216023 1.631247 13 6 0 0.743031 2.884291 0.377438 14 6 0 -3.745641 -1.677323 -0.041011 15 6 0 -4.936922 -1.929246 0.873418 16 6 0 -3.625913 -2.701396 -1.149396 17 1 0 1.359967 0.481706 -1.536315 18 1 0 0.528356 1.861426 -2.315800 19 1 0 -1.649323 -0.112179 1.733817 20 1 0 -3.787803 0.748305 1.111657 21 1 0 -3.536974 2.107748 -1.093843 22 1 0 -2.591961 2.557126 0.339388 23 1 0 -0.658648 4.516908 0.511485 24 1 0 -0.472655 3.869003 -1.127344 25 1 0 0.808081 4.878913 -0.420690 26 1 0 0.848129 3.637035 2.380844 27 1 0 2.287568 3.955671 1.397696 28 1 0 2.001555 2.330582 2.046110 29 1 0 -4.820217 -2.890998 1.377152 30 1 0 -5.859441 -1.947571 0.289519 31 1 0 -5.012516 -1.149178 1.633703 32 1 0 -3.544236 -3.701958 -0.719836 33 1 0 -2.734767 -2.483062 -1.736015 34 1 0 -4.511859 -2.667073 -1.787010 35 8 0 -0.851357 -1.042409 -1.358350 36 6 0 1.995784 -0.611548 1.325695 37 1 0 1.875040 0.463558 1.364537 38 6 0 1.038589 -1.369882 1.931684 39 6 0 -0.804582 -0.307910 -0.245295 40 8 0 0.278137 -1.176719 0.033951 41 1 0 1.085531 -2.450397 1.968879 42 6 0 3.152286 -1.086165 0.578086 43 6 0 3.891434 -0.149303 -0.156062 44 6 0 3.540843 -2.431913 0.550346 45 6 0 4.988167 -0.548381 -0.907233 46 1 0 3.579707 0.890600 -0.146905 47 6 0 4.638093 -2.826731 -0.198690 48 1 0 2.991418 -3.172940 1.119638 49 6 0 5.363316 -1.887477 -0.929592 50 1 0 5.549495 0.184245 -1.475666 51 1 0 4.933110 -3.869480 -0.212875 52 1 0 6.220795 -2.201448 -1.514025 53 1 0 0.275582 -0.894788 2.535148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2943668 0.1488702 0.1133921 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 2829.6965178533 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 = 2829.6463539599 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= 1.69D-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 -0.000896 0.000309 0.001792 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= 32531547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 5.02D-15 for 3279 368. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 4.24D-15 for 3273 1863. Error on total polarization charges = 0.01408 SCF Done: E(RwB97XD) = -1304.12285131 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 -0.000004522 0.000000176 -0.000009371 2 8 -0.000016617 0.000050568 -0.000110878 3 6 0.000005375 0.000013422 0.000016452 4 8 -0.000004063 -0.000047661 -0.000028502 5 6 0.000012326 -0.000017195 -0.000021659 6 8 0.000029300 0.000020887 -0.000007822 7 6 -0.000009534 0.000006661 0.000012607 8 8 -0.000036751 -0.000035621 0.000014717 9 6 -0.000003205 -0.000017819 0.000018311 10 8 0.000019640 -0.000003487 0.000042313 11 6 -0.000067924 0.000012362 -0.000037167 12 6 0.000072021 -0.000049363 0.000096457 13 6 -0.000031329 -0.000063108 -0.000030269 14 6 -0.000007189 0.000021231 -0.000018836 15 6 -0.000002550 -0.000012556 0.000030403 16 6 0.000038509 0.000007910 -0.000025666 17 1 -0.000030733 0.000066677 0.000036236 18 1 0.000009938 -0.000013614 0.000057979 19 1 0.000011227 -0.000025147 0.000009630 20 1 0.000011547 -0.000009640 0.000007353 21 1 0.000002318 -0.000008851 0.000043555 22 1 0.000016035 -0.000014018 0.000009220 23 1 0.000033311 -0.000023023 -0.000032175 24 1 0.000038824 0.000014078 0.000084711 25 1 -0.000030884 0.000002509 -0.000008528 26 1 0.000084905 -0.000040385 -0.000084337 27 1 -0.000045431 -0.000051429 0.000047696 28 1 -0.000088917 0.000153518 -0.000081296 29 1 -0.000014264 0.000073193 -0.000057024 30 1 -0.000004462 -0.000000695 0.000016833 31 1 0.000017450 -0.000067058 -0.000055377 32 1 -0.000013404 0.000024975 -0.000048183 33 1 -0.000071429 0.000001164 0.000044755 34 1 -0.000026926 0.000010812 -0.000014657 35 8 -0.000118436 0.000032924 -0.000099466 36 6 -0.000912355 -0.000429177 0.000383922 37 1 -0.000056196 -0.000205387 0.000082848 38 6 0.000005719 0.000818172 -0.000302787 39 6 0.000009673 -0.000037575 -0.000007317 40 8 0.000181143 -0.000009946 0.000123745 41 1 0.000123984 0.000108218 -0.000032188 42 6 0.000177329 0.000063950 -0.000046517 43 6 -0.000060067 -0.000079566 0.000086581 44 6 0.000049745 -0.000045141 -0.000033823 45 6 0.000061197 -0.000065545 0.000050629 46 1 0.000048137 -0.000172701 -0.000004986 47 6 0.000138707 0.000141255 -0.000056263 48 1 0.000104667 0.000170237 -0.000088624 49 6 -0.000119271 -0.000049669 0.000076659 50 1 -0.000094968 -0.000156014 0.000096352 51 1 -0.000009527 0.000074068 -0.000004116 52 1 -0.000146663 0.000026358 0.000109010 53 1 0.000724591 -0.000163934 -0.000251141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912355 RMS 0.000141195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 29 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 12 13 14 15 16 19 20 21 22 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12352 0.00002 0.00018 0.00050 0.00068 Eigenvalues --- 0.00086 0.00108 0.00145 0.00163 0.00183 Eigenvalues --- 0.00195 0.00248 0.00275 0.00305 0.00386 Eigenvalues --- 0.00461 0.00553 0.00597 0.00658 0.00836 Eigenvalues --- 0.00851 0.00915 0.01202 0.01465 0.01501 Eigenvalues --- 0.01522 0.01894 0.01920 0.02132 0.02589 Eigenvalues --- 0.02648 0.02971 0.03061 0.03274 0.03416 Eigenvalues --- 0.03496 0.03767 0.03964 0.04351 0.04615 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05813 0.05904 0.05956 Eigenvalues --- 0.06241 0.06511 0.06567 0.06750 0.06974 Eigenvalues --- 0.07289 0.07537 0.07816 0.08159 0.08668 Eigenvalues --- 0.08892 0.09359 0.09635 0.09798 0.10261 Eigenvalues --- 0.10339 0.10515 0.10601 0.10710 0.11140 Eigenvalues --- 0.11479 0.11811 0.11978 0.12417 0.12746 Eigenvalues --- 0.13100 0.13300 0.13761 0.14718 0.14966 Eigenvalues --- 0.15663 0.16456 0.17801 0.18461 0.18480 Eigenvalues --- 0.19416 0.19736 0.20734 0.20760 0.21150 Eigenvalues --- 0.21962 0.22383 0.23097 0.23522 0.24403 Eigenvalues --- 0.24816 0.26219 0.26866 0.30790 0.32620 Eigenvalues --- 0.33175 0.36522 0.37686 0.37958 0.42010 Eigenvalues --- 0.43990 0.45690 0.45933 0.49139 0.49719 Eigenvalues --- 0.50200 0.53130 0.55252 0.56895 0.58007 Eigenvalues --- 0.59939 0.61441 0.62900 0.63396 0.66656 Eigenvalues --- 0.68512 0.69090 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78574 0.78825 0.79213 0.80689 Eigenvalues --- 0.80966 0.83288 0.83833 0.84698 0.85135 Eigenvalues --- 0.85414 0.85806 0.86853 0.87625 0.88605 Eigenvalues --- 0.89595 0.90117 0.91450 0.93387 0.94061 Eigenvalues --- 1.00752 1.02753 1.04054 1.10787 1.14099 Eigenvalues --- 1.28825 1.30669 1.33325 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71899 0.40998 -0.23406 -0.22949 -0.22169 Z38 Y39 Z35 Y35 Y40 1 -0.21206 -0.14532 -0.13262 0.12865 0.12662 RFO step: Lambda0=3.544044728D-07 Lambda=-3.90642464D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 TrRot= -0.000410 -0.000015 -0.000200 -1.024991 -0.000155 1.025024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.48585 0.00000 0.00000 -0.02492 -0.02519 1.46066 Y1 2.66778 0.00000 0.00000 0.00508 0.00474 2.67251 Z1 -2.85173 -0.00001 0.00000 -0.01725 -0.01769 -2.86942 X2 2.98253 -0.00002 0.00000 -0.01552 -0.01596 2.96657 Y2 4.33177 0.00005 0.00000 0.00817 0.00807 4.33984 Z2 -1.36642 -0.00011 0.00000 -0.03035 -0.03089 -1.39731 X3 -0.89465 0.00001 0.00000 -0.01098 -0.01137 -0.90601 Y3 2.21434 0.00001 0.00000 0.00097 0.00076 2.21510 Z3 -1.25823 0.00002 0.00000 0.00205 0.00149 -1.25675 X4 -0.43004 0.00000 0.00000 0.00974 0.00913 -0.42091 Y4 3.53961 -0.00005 0.00000 -0.00661 -0.00650 3.53311 Z4 0.99197 -0.00003 0.00000 0.00176 0.00106 0.99303 X5 -3.76326 0.00001 0.00000 -0.00262 -0.00310 -3.76636 Y5 -0.71761 -0.00002 0.00000 -0.01614 -0.01613 -0.73374 Z5 1.14154 -0.00002 0.00000 -0.00011 -0.00051 1.14103 X6 -4.82521 0.00003 0.00000 -0.00484 -0.00524 -4.83045 Y6 -3.15197 0.00002 0.00000 -0.01595 -0.01597 -3.16794 Z6 1.21718 -0.00001 0.00000 -0.02307 -0.02324 1.19394 X7 -5.95897 -0.00001 0.00000 -0.00459 -0.00505 -5.96403 Y7 0.94140 0.00001 0.00000 -0.00453 -0.00471 0.93670 Z7 0.23731 0.00001 0.00000 0.02653 0.02573 0.26304 X8 -7.22540 -0.00004 0.00000 -0.01499 -0.01527 -7.24067 Y8 -0.74016 -0.00004 0.00000 0.01497 0.01453 -0.72563 Z8 -1.41843 0.00001 0.00000 0.01532 0.01463 -1.40380 X9 -5.21288 0.00000 0.00000 -0.00672 -0.00716 -5.22004 Y9 3.37776 -0.00002 0.00000 0.00521 0.00488 3.38264 Z9 -1.07875 0.00002 0.00000 0.04538 0.04431 -1.03444 X10 -3.00161 0.00002 0.00000 -0.02160 -0.02191 -3.02353 Y10 3.17403 0.00000 0.00000 0.00772 0.00727 3.18130 Z10 -2.59021 0.00004 0.00000 0.02395 0.02309 -2.56713 X11 0.05155 -0.00007 0.00000 -0.01649 -0.01710 0.03445 Y11 7.80457 0.00001 0.00000 -0.00026 -0.00036 7.80420 Z11 -0.70692 -0.00004 0.00000 0.00866 0.00743 -0.69949 X12 2.82452 0.00007 0.00000 0.02163 0.02079 2.84531 Y12 6.14686 -0.00005 0.00000 -0.00292 -0.00248 6.14439 Z12 2.78048 0.00010 0.00000 -0.02421 -0.02499 2.75549 X13 1.35833 -0.00003 0.00000 -0.00037 -0.00100 1.35733 Y13 5.49402 -0.00006 0.00000 -0.00063 -0.00055 5.49347 Z13 0.41677 -0.00003 0.00000 -0.01098 -0.01180 0.40497 X14 -7.08096 -0.00001 0.00000 -0.01234 -0.01262 -7.09358 Y14 -3.17458 0.00002 0.00000 0.00309 0.00280 -3.17178 Z14 -0.30250 -0.00002 0.00000 -0.01239 -0.01274 -0.31524 X15 -9.32904 0.00000 0.00000 -0.00451 -0.00492 -9.33396 Y15 -3.64835 -0.00001 0.00000 -0.01366 -0.01380 -3.66214 Z15 1.43020 0.00003 0.00000 -0.00711 -0.00757 1.42263 X16 -6.84583 0.00004 0.00000 -0.02611 -0.02615 -6.87199 Y16 -5.12504 0.00001 0.00000 0.02732 0.02676 -5.09828 Z16 -2.38188 -0.00003 0.00000 -0.03631 -0.03639 -2.41827 X17 2.54550 -0.00003 0.00000 -0.02472 -0.02490 2.52059 Y17 0.93142 0.00007 0.00000 0.00684 0.00648 0.93791 Z17 -3.16444 0.00004 0.00000 -0.02491 -0.02503 -3.18946 X18 0.96032 0.00001 0.00000 -0.04098 -0.04113 0.91919 Y18 3.51914 -0.00001 0.00000 0.00357 0.00297 3.52211 Z18 -4.65719 0.00006 0.00000 -0.01294 -0.01354 -4.67073 X19 -3.13305 0.00001 0.00000 0.00298 0.00233 -3.13072 Y19 -0.17079 -0.00003 0.00000 -0.03747 -0.03718 -0.20797 Z19 3.02635 0.00001 0.00000 0.00405 0.00362 3.02997 X20 -7.18277 0.00001 0.00000 0.00408 0.00347 -7.17930 Y20 1.42571 -0.00001 0.00000 -0.01835 -0.01835 1.40735 Z20 1.83969 0.00001 0.00000 0.03721 0.03625 1.87593 X21 -6.72336 0.00000 0.00000 -0.01533 -0.01569 -6.73904 Y21 3.96420 -0.00001 0.00000 0.02422 0.02368 3.98788 Z21 -2.34836 0.00004 0.00000 0.06495 0.06367 -2.28469 X22 -4.94074 0.00002 0.00000 0.01295 0.01235 -4.92839 Y22 4.84361 -0.00001 0.00000 -0.01015 -0.01027 4.83334 Z22 0.35251 0.00001 0.00000 0.05698 0.05574 0.40825 X23 -1.30582 0.00003 0.00000 -0.00581 -0.00656 -1.31237 Y23 8.56778 -0.00002 0.00000 -0.00816 -0.00813 8.55965 Z23 0.64701 -0.00003 0.00000 0.02344 0.02200 0.66901 X24 -0.94944 0.00004 0.00000 -0.03071 -0.03117 -0.98062 Y24 7.32090 0.00001 0.00000 0.00296 0.00260 7.32350 Z24 -2.44037 0.00008 0.00000 0.01647 0.01522 -2.42515 X25 1.46172 -0.00003 0.00000 -0.02409 -0.02472 1.43700 Y25 9.25191 0.00000 0.00000 0.00473 0.00461 9.25652 Z25 -1.12109 -0.00001 0.00000 0.00068 -0.00063 -1.12172 X26 1.55131 0.00008 0.00000 0.03399 0.03301 1.58432 Y26 6.94718 -0.00004 0.00000 -0.01020 -0.00961 6.93758 Z26 4.19128 -0.00008 0.00000 -0.00961 -0.01060 4.18068 X27 4.26765 -0.00005 0.00000 0.01281 0.01197 4.27962 Y27 7.54834 -0.00005 0.00000 0.00229 0.00273 7.55107 Z27 2.32753 0.00005 0.00000 -0.03473 -0.03559 2.29194 X28 3.74308 -0.00009 0.00000 0.03432 0.03347 3.77656 Y28 4.48442 0.00015 0.00000 -0.00174 -0.00116 4.48326 Z28 3.57718 -0.00008 0.00000 -0.03804 -0.03853 3.53865 X29 -9.09900 -0.00001 0.00000 -0.00393 -0.00435 -9.10335 Y29 -5.45713 0.00007 0.00000 -0.02598 -0.02599 -5.48312 Z29 2.39627 -0.00006 0.00000 -0.03130 -0.03151 2.36476 X30 -11.07260 0.00000 0.00000 -0.01030 -0.01061 -11.08321 Y30 -3.70039 0.00000 0.00000 0.00411 0.00377 -3.69662 Z30 0.32787 0.00002 0.00000 0.00143 0.00083 0.32870 X31 -9.47872 0.00002 0.00000 0.00642 0.00585 -9.47287 Y31 -2.16372 -0.00007 0.00000 -0.03150 -0.03145 -2.19517 Z31 2.85537 -0.00006 0.00000 0.01199 0.01132 2.86669 X32 -6.68167 -0.00001 0.00000 -0.02571 -0.02576 -6.70743 Y32 -7.00859 0.00002 0.00000 0.01699 0.01654 -6.99205 Z32 -1.55536 -0.00005 0.00000 -0.06073 -0.06055 -1.61591 X33 -5.16435 -0.00007 0.00000 -0.03115 -0.03112 -5.19547 Y33 -4.71273 0.00000 0.00000 0.03754 0.03688 -4.67584 Z33 -3.49438 0.00004 0.00000 -0.03973 -0.03973 -3.53411 X34 -8.52082 -0.00003 0.00000 -0.03216 -0.03211 -8.55293 Y34 -5.07805 0.00001 0.00000 0.04548 0.04470 -5.03335 Z34 -3.58652 -0.00001 0.00000 -0.02714 -0.02736 -3.61389 X35 -1.61865 -0.00012 0.00000 -0.00699 -0.00711 -1.62576 Y35 -1.96694 0.00003 0.00000 0.00332 0.00288 -1.96406 Z35 -2.80367 -0.00010 0.00000 -0.00718 -0.00725 -2.81092 X36 3.75955 -0.00091 0.00000 0.00660 0.00604 3.76559 Y36 -1.08591 -0.00043 0.00000 0.00847 0.00888 -1.07704 Z36 2.25951 0.00038 0.00000 -0.01980 -0.01955 2.23996 X37 3.52121 -0.00006 0.00000 0.00418 0.00355 3.52476 Y37 0.94509 -0.00021 0.00000 0.00770 0.00811 0.95320 Z37 2.31705 0.00008 0.00000 -0.03397 -0.03401 2.28304 X38 1.95839 0.00001 0.00000 0.00841 0.00781 1.96620 Y38 -2.51897 0.00082 0.00000 0.01725 0.01776 -2.50121 Z38 3.41669 -0.00030 0.00000 -0.01104 -0.01075 3.40594 X39 -1.53638 0.00001 0.00000 -0.00604 -0.00637 -1.54275 Y39 -0.56203 -0.00004 0.00000 -0.00154 -0.00170 -0.56372 Z39 -0.71131 -0.00001 0.00000 -0.00397 -0.00422 -0.71553 X40 0.51809 0.00018 0.00000 -0.00056 -0.00089 0.51720 Y40 -2.18935 -0.00001 0.00000 0.00254 0.00252 -2.18683 Z40 -0.17163 0.00012 0.00000 -0.01238 -0.01225 -0.18389 X41 2.05738 0.00012 0.00000 0.00973 0.00919 2.06657 Y41 -4.55976 0.00011 0.00000 0.01837 0.01889 -4.54087 Z41 3.50297 -0.00003 0.00000 0.00255 0.00312 3.50609 X42 5.94893 0.00018 0.00000 0.01241 0.01200 5.96093 Y42 -1.98290 0.00006 0.00000 0.00054 0.00083 -1.98207 Z42 0.85286 -0.00005 0.00000 -0.00501 -0.00447 0.84839 X43 7.33625 -0.00006 0.00000 0.00728 0.00692 7.34318 Y43 -0.21646 -0.00008 0.00000 -0.01240 -0.01225 -0.22871 Z43 -0.54896 0.00009 0.00000 -0.02482 -0.02440 -0.57336 X44 6.69593 0.00005 0.00000 0.02737 0.02704 6.72297 Y44 -4.52262 -0.00005 0.00000 0.00533 0.00565 -4.51696 Z44 0.82009 -0.00003 0.00000 0.03549 0.03643 0.85652 X45 9.41197 0.00006 0.00000 0.01709 0.01687 9.42884 Y45 -0.97133 -0.00007 0.00000 -0.02090 -0.02086 -0.99219 Z45 -1.96341 0.00005 0.00000 -0.00466 -0.00396 -1.96738 X46 6.73732 0.00005 0.00000 -0.00236 -0.00278 6.73454 Y46 1.74577 -0.00017 0.00000 -0.01604 -0.01591 1.72986 Z46 -0.54683 0.00000 0.00000 -0.05408 -0.05397 -0.60080 X47 8.77259 0.00014 0.00000 0.03725 0.03706 8.80965 Y47 -5.26940 0.00014 0.00000 -0.00303 -0.00282 -5.27222 Z47 -0.59039 -0.00006 0.00000 0.05584 0.05705 -0.53334 X48 5.66515 0.00010 0.00000 0.03225 0.03188 5.69703 Y48 -5.91965 0.00017 0.00000 0.01700 0.01744 -5.90221 Z48 1.90733 -0.00009 0.00000 0.05371 0.05476 1.96208 X49 10.13358 -0.00012 0.00000 0.03171 0.03157 10.16515 Y49 -3.49852 -0.00005 0.00000 -0.01603 -0.01596 -3.51448 Z49 -1.98610 0.00008 0.00000 0.03569 0.03678 -1.94932 X50 10.46532 -0.00009 0.00000 0.01370 0.01352 10.47885 Y50 0.40996 -0.00016 0.00000 -0.03151 -0.03158 0.37837 Z50 -3.04891 0.00010 0.00000 -0.02013 -0.01953 -3.06844 X51 9.33996 -0.00001 0.00000 0.04934 0.04921 9.38918 Y51 -7.23724 0.00007 0.00000 0.00107 0.00130 -7.23593 Z51 -0.60196 0.00000 0.00000 0.08804 0.08956 -0.51240 X52 11.75649 -0.00015 0.00000 0.03961 0.03958 11.79607 Y52 -4.09236 0.00003 0.00000 -0.02217 -0.02219 -4.11455 Z52 -3.08654 0.00011 0.00000 0.05219 0.05349 -3.03305 X53 0.51249 0.00072 0.00000 0.01341 0.01269 0.52517 Y53 -1.61949 -0.00016 0.00000 0.02628 0.02688 -1.59260 Z53 4.55062 -0.00025 0.00000 -0.01436 -0.01431 4.53631 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.089559 0.001800 NO RMS Displacement 0.023785 0.001200 NO Predicted change in Energy=-2.113073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786275 1.407852 -1.372348 2 8 0 1.586397 2.280795 -0.586125 3 6 0 -0.466127 1.161829 -0.520118 4 8 0 -0.206401 1.847818 0.676408 5 6 0 -1.983312 -0.405503 0.735948 6 8 0 -2.550175 -1.692165 0.752854 7 6 0 -3.144039 0.486002 0.280257 8 8 0 -3.822911 -0.383724 -0.609084 9 6 0 -2.747087 1.785287 -0.395024 10 8 0 -1.585717 1.682612 -1.207986 11 6 0 0.040490 4.115215 -0.199120 12 6 0 1.526826 3.216138 1.619976 13 6 0 0.737400 2.885181 0.373756 14 6 0 -3.748421 -1.683513 -0.044749 15 6 0 -4.933989 -1.947762 0.873519 16 6 0 -3.635063 -2.693281 -1.166824 17 1 0 1.344328 0.489852 -1.550410 18 1 0 0.500295 1.866820 -2.321248 19 1 0 -1.645318 -0.137250 1.737706 20 1 0 -3.785706 0.729279 1.136505 21 1 0 -3.550497 2.113852 -1.053054 22 1 0 -2.589871 2.545622 0.375143 23 1 0 -0.670449 4.510558 0.529216 24 1 0 -0.498146 3.870623 -1.114095 25 1 0 0.784769 4.883542 -0.416270 26 1 0 0.861390 3.631048 2.378449 27 1 0 2.287818 3.960462 1.380729 28 1 0 2.017365 2.331981 2.026086 29 1 0 -4.814389 -2.916169 1.363306 30 1 0 -5.860173 -1.958091 0.295270 31 1 0 -5.004590 -1.178151 1.644678 32 1 0 -3.550589 -3.699444 -0.751319 33 1 0 -2.747712 -2.467055 -1.756014 34 1 0 -4.524989 -2.650633 -1.798441 35 8 0 -0.854177 -1.041086 -1.362042 36 6 0 2.002342 -0.604085 1.312480 37 1 0 1.878080 0.470389 1.345023 38 6 0 1.048430 -1.360436 1.923501 39 6 0 -0.807169 -0.310176 -0.246642 40 8 0 0.280606 -1.174777 0.026059 41 1 0 1.098408 -2.440359 1.966766 42 6 0 3.162050 -1.079790 0.570854 43 6 0 3.895622 -0.147386 -0.173762 44 6 0 3.561358 -2.422361 0.562781 45 6 0 4.997514 -0.548008 -0.915964 46 1 0 3.576586 0.890071 -0.178711 47 6 0 4.663801 -2.818649 -0.177186 48 1 0 3.016772 -3.159026 1.141670 49 6 0 5.383227 -1.883917 -0.918713 50 1 0 5.554815 0.180830 -1.492555 51 1 0 4.967421 -3.858755 -0.175685 52 1 0 6.244869 -2.198832 -1.495746 53 1 0 0.287776 -0.882770 2.526596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2946274 0.1483447 0.1130580 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 2828.5595181214 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 = 2828.5093892169 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= 1.69D-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 -0.000450 -0.000561 -0.001072 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= 32511792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3281 304. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3285 1898. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287232 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 0.000007770 -0.000009761 0.000000658 2 8 0.000032891 0.000010634 -0.000017035 3 6 -0.000007504 -0.000004268 0.000009212 4 8 -0.000002681 -0.000007806 0.000027426 5 6 -0.000007901 -0.000003109 -0.000006168 6 8 -0.000000416 -0.000008459 -0.000003986 7 6 0.000000166 -0.000000537 0.000000361 8 8 -0.000002189 0.000008363 -0.000008869 9 6 0.000001235 -0.000005244 -0.000000389 10 8 -0.000006994 0.000002775 -0.000011315 11 6 -0.000012570 0.000001462 -0.000009117 12 6 0.000013889 -0.000007030 0.000023717 13 6 -0.000013753 -0.000004778 -0.000008687 14 6 0.000005466 -0.000005066 -0.000004559 15 6 -0.000003832 0.000001725 -0.000007634 16 6 0.000000269 0.000003194 -0.000010773 17 1 0.000008882 0.000001456 0.000004648 18 1 -0.000002900 0.000002914 -0.000008460 19 1 -0.000005807 -0.000001877 0.000011640 20 1 -0.000000802 0.000000722 0.000006168 21 1 -0.000010461 0.000004760 -0.000003712 22 1 0.000005879 0.000008145 0.000013070 23 1 -0.000005168 0.000000763 0.000006802 24 1 0.000000595 0.000004133 0.000004511 25 1 -0.000000013 0.000005463 -0.000002398 26 1 -0.000003053 0.000000617 0.000008885 27 1 0.000009135 0.000001733 0.000004218 28 1 0.000001024 0.000022179 0.000000798 29 1 0.000000978 -0.000007551 -0.000000312 30 1 0.000000988 0.000001089 -0.000001817 31 1 0.000001610 -0.000001568 0.000001022 32 1 0.000000521 -0.000006665 -0.000001829 33 1 -0.000002272 -0.000000161 -0.000002125 34 1 0.000004015 0.000002485 -0.000000570 35 8 -0.000034501 -0.000010760 -0.000069905 36 6 -0.000206703 -0.000056959 0.000118384 37 1 -0.000025676 0.000041952 0.000003626 38 6 -0.000155953 0.000238123 -0.000026804 39 6 0.000003214 0.000017225 0.000014461 40 8 0.000061295 -0.000029075 0.000021358 41 1 0.000017613 -0.000077762 0.000006497 42 6 -0.000021077 0.000073855 0.000018764 43 6 -0.000084224 0.000054369 0.000051408 44 6 -0.000055015 -0.000057012 0.000051017 45 6 0.000062984 0.000052027 -0.000046823 46 1 -0.000038337 0.000045935 0.000008458 47 6 0.000089135 -0.000012246 -0.000049522 48 1 -0.000004174 -0.000011542 0.000015233 49 6 0.000013985 -0.000077421 0.000005950 50 1 0.000011819 0.000007106 -0.000015930 51 1 0.000041641 -0.000092742 -0.000008228 52 1 0.000071695 -0.000040443 -0.000044421 53 1 0.000245281 -0.000075362 -0.000066903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245281 RMS 0.000044605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 30 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 11 12 13 14 15 16 18 19 20 21 22 23 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12354 -0.00004 0.00024 0.00052 0.00067 Eigenvalues --- 0.00081 0.00108 0.00145 0.00163 0.00183 Eigenvalues --- 0.00193 0.00248 0.00275 0.00305 0.00384 Eigenvalues --- 0.00462 0.00551 0.00598 0.00658 0.00835 Eigenvalues --- 0.00851 0.00912 0.01202 0.01465 0.01501 Eigenvalues --- 0.01522 0.01894 0.01920 0.02142 0.02589 Eigenvalues --- 0.02647 0.02976 0.03062 0.03275 0.03420 Eigenvalues --- 0.03497 0.03767 0.03964 0.04351 0.04616 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05811 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06750 0.06974 Eigenvalues --- 0.07289 0.07537 0.07816 0.08160 0.08668 Eigenvalues --- 0.08892 0.09359 0.09635 0.09798 0.10260 Eigenvalues --- 0.10339 0.10515 0.10602 0.10709 0.11141 Eigenvalues --- 0.11480 0.11811 0.11978 0.12423 0.12751 Eigenvalues --- 0.13100 0.13302 0.13761 0.14718 0.14967 Eigenvalues --- 0.15663 0.16462 0.17802 0.18464 0.18484 Eigenvalues --- 0.19417 0.19736 0.20734 0.20760 0.21150 Eigenvalues --- 0.21962 0.22383 0.23098 0.23521 0.24403 Eigenvalues --- 0.24815 0.26219 0.26864 0.30790 0.32626 Eigenvalues --- 0.33173 0.36522 0.37686 0.37957 0.42007 Eigenvalues --- 0.43988 0.45690 0.45934 0.49141 0.49720 Eigenvalues --- 0.50199 0.53129 0.55253 0.56895 0.58007 Eigenvalues --- 0.59940 0.61440 0.62899 0.63396 0.66657 Eigenvalues --- 0.68512 0.69091 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78572 0.78835 0.79213 0.80692 Eigenvalues --- 0.80969 0.83282 0.83835 0.84698 0.85136 Eigenvalues --- 0.85416 0.85807 0.86852 0.87626 0.88604 Eigenvalues --- 0.89596 0.90116 0.91450 0.93386 0.94064 Eigenvalues --- 1.00750 1.02754 1.04061 1.10784 1.14099 Eigenvalues --- 1.28830 1.30671 1.33326 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71884 0.40999 -0.23406 -0.22928 -0.22179 Z38 Y39 Z35 Y35 Y40 1 -0.21253 -0.14522 -0.13271 0.12874 0.12684 RFO step: Lambda0=3.732564818D-08 Lambda=-4.06532164D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.058 TrRot= -0.000238 0.000038 -0.000303 -1.007097 -0.000347 1.007118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46066 0.00001 0.00000 0.00366 0.00391 1.46456 Y1 2.67251 -0.00001 0.00000 -0.01844 -0.01922 2.65329 Z1 -2.86942 0.00000 0.00000 -0.01421 -0.01502 -2.88444 X2 2.96657 0.00003 0.00000 0.00658 0.00651 2.97308 Y2 4.33984 0.00001 0.00000 -0.00855 -0.00887 4.33098 Z2 -1.39731 -0.00002 0.00000 -0.02831 -0.02933 -1.42664 X3 -0.90601 -0.00001 0.00000 0.00799 0.00794 -0.89807 Y3 2.21510 0.00000 0.00000 -0.01030 -0.01065 2.20445 Z3 -1.25675 0.00001 0.00000 -0.00593 -0.00704 -1.26379 X4 -0.42091 0.00000 0.00000 0.01932 0.01882 -0.40208 Y4 3.53311 -0.00001 0.00000 -0.00975 -0.00943 3.52368 Z4 0.99303 0.00003 0.00000 -0.00882 -0.01023 0.98280 X5 -3.76636 -0.00001 0.00000 0.00201 0.00158 -3.76478 Y5 -0.73374 0.00000 0.00000 -0.00129 -0.00099 -0.73473 Z5 1.14103 -0.00001 0.00000 -0.00105 -0.00183 1.13920 X6 -4.83045 0.00000 0.00000 -0.00557 -0.00596 -4.83641 Y6 -3.16794 -0.00001 0.00000 0.00204 0.00233 -3.16561 Z6 1.19394 0.00000 0.00000 0.00125 0.00097 1.19491 X7 -5.96403 0.00000 0.00000 0.00536 0.00506 -5.95897 Y7 0.93670 0.00000 0.00000 0.00608 0.00607 0.94277 Z7 0.26304 0.00000 0.00000 0.00494 0.00326 0.26630 X8 -7.24067 0.00000 0.00000 -0.00403 -0.00399 -7.24466 Y8 -0.72563 0.00001 0.00000 0.01063 0.01011 -0.71552 Z8 -1.40380 -0.00001 0.00000 0.00735 0.00591 -1.39789 X9 -5.22004 0.00000 0.00000 0.01128 0.01116 -5.20888 Y9 3.38264 -0.00001 0.00000 0.00394 0.00357 3.38621 Z9 -1.03444 0.00000 0.00000 0.00447 0.00222 -1.03222 X10 -3.02353 -0.00001 0.00000 0.00688 0.00706 -3.01647 Y10 3.18130 0.00000 0.00000 -0.00414 -0.00492 3.17638 Z10 -2.56713 -0.00001 0.00000 -0.00073 -0.00253 -2.56966 X11 0.03445 -0.00001 0.00000 0.00978 0.00951 0.04396 Y11 7.80420 0.00000 0.00000 -0.00931 -0.00948 7.79472 Z11 -0.69949 -0.00001 0.00000 -0.01135 -0.01393 -0.71342 X12 2.84531 0.00001 0.00000 0.03023 0.02936 2.87467 Y12 6.14439 -0.00001 0.00000 -0.00920 -0.00831 6.13608 Z12 2.75549 0.00002 0.00000 -0.02779 -0.02935 2.72614 X13 1.35733 -0.00001 0.00000 0.01625 0.01583 1.37316 Y13 5.49347 0.00000 0.00000 -0.00956 -0.00939 5.48408 Z13 0.40497 -0.00001 0.00000 -0.01914 -0.02080 0.38418 X14 -7.09358 0.00001 0.00000 -0.00956 -0.00967 -7.10326 Y14 -3.17178 -0.00001 0.00000 0.00991 0.00971 -3.16207 Z14 -0.31524 0.00000 0.00000 0.00687 0.00618 -0.30906 X15 -9.33396 0.00000 0.00000 -0.00682 -0.00725 -9.34121 Y15 -3.66214 0.00000 0.00000 0.01755 0.01782 -3.64433 Z15 1.42263 -0.00001 0.00000 0.01258 0.01161 1.43424 X16 -6.87199 0.00000 0.00000 -0.02101 -0.02070 -6.89268 Y16 -5.09828 0.00000 0.00000 0.00898 0.00817 -5.09011 Z16 -2.41827 -0.00001 0.00000 0.00637 0.00628 -2.41198 X17 2.52059 0.00001 0.00000 0.00384 0.00417 2.52477 Y17 0.93791 0.00000 0.00000 -0.01996 -0.02080 0.91710 Z17 -3.18946 0.00000 0.00000 -0.00596 -0.00606 -3.19553 X18 0.91919 0.00000 0.00000 -0.00085 -0.00030 0.91889 Y18 3.52211 0.00000 0.00000 -0.02966 -0.03098 3.49113 Z18 -4.67073 -0.00001 0.00000 -0.01812 -0.01928 -4.69000 X19 -3.13072 -0.00001 0.00000 0.00860 0.00780 -3.12291 Y19 -0.20797 0.00000 0.00000 -0.00296 -0.00210 -0.21007 Z19 3.02997 0.00001 0.00000 -0.00253 -0.00335 3.02663 X20 -7.17930 0.00000 0.00000 0.01078 0.01016 -7.16914 Y20 1.40735 0.00000 0.00000 0.00960 0.01004 1.41740 Z20 1.87593 0.00001 0.00000 0.00810 0.00605 1.88199 X21 -6.73904 -0.00001 0.00000 0.01062 0.01072 -6.72832 Y21 3.98788 0.00000 0.00000 0.01051 0.00974 3.99762 Z21 -2.28469 0.00000 0.00000 0.00821 0.00549 -2.27920 X22 -4.92839 0.00001 0.00000 0.02015 0.01973 -4.90866 Y22 4.83334 0.00001 0.00000 0.00221 0.00226 4.83560 Z22 0.40825 0.00001 0.00000 0.00471 0.00208 0.41033 X23 -1.31237 -0.00001 0.00000 0.01738 0.01685 -1.29553 Y23 8.55965 0.00000 0.00000 -0.00930 -0.00909 8.55056 Z23 0.66901 0.00001 0.00000 -0.00370 -0.00675 0.66226 X24 -0.98062 0.00000 0.00000 0.00065 0.00071 -0.97991 Y24 7.32350 0.00000 0.00000 -0.00925 -0.00994 7.31356 Z24 -2.42515 0.00000 0.00000 -0.00594 -0.00856 -2.43371 X25 1.43700 0.00000 0.00000 0.00745 0.00723 1.44423 Y25 9.25652 0.00001 0.00000 -0.00924 -0.00951 9.24701 Z25 -1.12172 0.00000 0.00000 -0.01902 -0.02176 -1.14348 X26 1.58432 0.00000 0.00000 0.03646 0.03531 1.61963 Y26 6.93758 0.00000 0.00000 -0.02111 -0.01982 6.91776 Z26 4.18068 0.00001 0.00000 -0.01548 -0.01751 4.16317 X27 4.27962 0.00001 0.00000 0.01904 0.01823 4.29785 Y27 7.55107 0.00000 0.00000 0.00040 0.00118 7.55225 Z27 2.29194 0.00000 0.00000 -0.03371 -0.03543 2.25651 X28 3.77656 0.00000 0.00000 0.04669 0.04572 3.82227 Y28 4.48326 0.00002 0.00000 -0.00630 -0.00516 4.47811 Z28 3.53865 0.00000 0.00000 -0.04101 -0.04192 3.49672 X29 -9.10335 0.00000 0.00000 -0.00983 -0.01039 -9.11374 Y29 -5.48312 -0.00001 0.00000 0.01744 0.01799 -5.46513 Z29 2.36476 0.00000 0.00000 0.01310 0.01271 2.37748 X30 -11.08321 0.00000 0.00000 -0.00963 -0.00985 -11.09306 Y30 -3.69662 0.00000 0.00000 0.02207 0.02198 -3.67464 Z30 0.32870 0.00000 0.00000 0.01686 0.01558 0.34428 X31 -9.47287 0.00000 0.00000 0.00103 0.00030 -9.47257 Y31 -2.19517 0.00000 0.00000 0.01881 0.01949 -2.17568 Z31 2.86669 0.00000 0.00000 0.01209 0.01067 2.87736 X32 -6.70743 0.00000 0.00000 -0.02594 -0.02574 -6.73316 Y32 -6.99205 -0.00001 0.00000 0.00834 0.00776 -6.98429 Z32 -1.61591 0.00000 0.00000 0.00609 0.00658 -1.60933 X33 -5.19547 0.00000 0.00000 -0.02186 -0.02135 -5.21682 Y33 -4.67584 0.00000 0.00000 0.00296 0.00186 -4.67399 Z33 -3.53411 0.00000 0.00000 0.00291 0.00301 -3.53110 X34 -8.55293 0.00000 0.00000 -0.02332 -0.02278 -8.57572 Y34 -5.03335 0.00000 0.00000 0.01491 0.01372 -5.01963 Z34 -3.61389 0.00000 0.00000 0.00984 0.00942 -3.60447 X35 -1.62576 -0.00003 0.00000 -0.00921 -0.00888 -1.63464 Y35 -1.96406 -0.00001 0.00000 -0.00420 -0.00502 -1.96907 Z35 -2.81092 -0.00007 0.00000 -0.00863 -0.00866 -2.81958 X36 3.76559 -0.00021 0.00000 -0.02749 -0.02812 3.73747 Y36 -1.07704 -0.00006 0.00000 -0.03680 -0.03602 -1.11305 Z36 2.23996 0.00012 0.00000 0.01862 0.01934 2.25930 X37 3.52476 -0.00003 0.00000 -0.04246 -0.04314 3.48161 Y37 0.95320 0.00004 0.00000 -0.03870 -0.03790 0.91529 Z37 2.28304 0.00000 0.00000 0.05214 0.05221 2.33525 X38 1.96620 -0.00016 0.00000 -0.02167 -0.02248 1.94372 Y38 -2.50121 0.00024 0.00000 -0.06746 -0.06639 -2.56760 Z38 3.40594 -0.00003 0.00000 -0.01049 -0.00968 3.39626 X39 -1.54275 0.00000 0.00000 -0.00138 -0.00147 -1.54422 Y39 -0.56372 0.00002 0.00000 -0.00849 -0.00869 -0.57241 Z39 -0.71553 0.00001 0.00000 -0.00553 -0.00595 -0.72148 X40 0.51720 0.00006 0.00000 -0.00882 -0.00898 0.50823 Y40 -2.18683 -0.00003 0.00000 -0.02017 -0.02018 -2.20701 Z40 -0.18389 0.00002 0.00000 -0.01136 -0.01092 -0.19481 X41 2.06657 0.00002 0.00000 -0.00893 -0.00972 2.05685 Y41 -4.54087 -0.00008 0.00000 -0.06928 -0.06819 -4.60906 Z41 3.50609 0.00001 0.00000 -0.04563 -0.04421 3.46188 X42 5.96093 -0.00002 0.00000 -0.01405 -0.01441 5.94652 Y42 -1.98207 0.00007 0.00000 -0.00297 -0.00256 -1.98463 Z42 0.84839 0.00002 0.00000 0.01555 0.01693 0.86532 X43 7.34318 -0.00008 0.00000 -0.02706 -0.02720 7.31598 Y43 -0.22871 0.00005 0.00000 0.02151 0.02154 -0.20717 Z43 -0.57336 0.00005 0.00000 0.03270 0.03381 -0.53955 X44 6.72297 -0.00006 0.00000 0.01160 0.01130 6.73427 Y44 -4.51696 -0.00006 0.00000 0.00417 0.00460 -4.51237 Z44 0.85652 0.00005 0.00000 -0.00138 0.00088 0.85740 X45 9.42884 0.00006 0.00000 -0.01591 -0.01577 9.41306 Y45 -0.99219 0.00005 0.00000 0.05196 0.05163 -0.94056 Z45 -1.96738 -0.00005 0.00000 0.03167 0.03339 -1.93399 X46 6.73454 -0.00004 0.00000 -0.04725 -0.04742 6.68712 Y46 1.72986 0.00005 0.00000 0.01561 0.01562 1.74548 Z46 -0.60080 0.00001 0.00000 0.04418 0.04461 -0.55619 X47 8.80965 0.00009 0.00000 0.02294 0.02291 8.83256 Y47 -5.27222 -0.00001 0.00000 0.03478 0.03484 -5.23738 Z47 -0.53334 -0.00005 0.00000 -0.00203 0.00083 -0.53251 X48 5.69703 0.00000 0.00000 0.02358 0.02310 5.72013 Y48 -5.90221 -0.00001 0.00000 -0.01423 -0.01350 -5.91572 Z48 1.96208 0.00002 0.00000 -0.01294 -0.01045 1.95163 X49 10.16515 0.00001 0.00000 0.00892 0.00912 10.17426 Y49 -3.51448 -0.00008 0.00000 0.05872 0.05841 -3.45608 Z49 -1.94932 0.00001 0.00000 0.01393 0.01652 -1.93280 X50 10.47885 0.00001 0.00000 -0.02691 -0.02660 10.45225 Y50 0.37837 0.00001 0.00000 0.07063 0.07000 0.44838 Z50 -3.06844 -0.00002 0.00000 0.04398 0.04548 -3.02296 X51 9.38918 0.00004 0.00000 0.04239 0.04240 9.43158 Y51 -7.23593 -0.00009 0.00000 0.04001 0.04009 -7.19585 Z51 -0.51240 -0.00001 0.00000 -0.01495 -0.01139 -0.52379 X52 11.79607 0.00007 0.00000 0.01740 0.01781 11.81387 Y52 -4.11455 -0.00004 0.00000 0.08280 0.08220 -4.03235 Z52 -3.03305 -0.00004 0.00000 0.01285 0.01591 -3.01714 X53 0.52517 0.00025 0.00000 -0.02708 -0.02812 0.49705 Y53 -1.59260 -0.00008 0.00000 -0.09702 -0.09564 -1.68824 Z53 4.53631 -0.00007 0.00000 0.00373 0.00402 4.54033 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.095637 0.001800 NO RMS Displacement 0.023767 0.001200 NO Predicted change in Energy=-3.980337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792450 1.401614 -1.373870 2 8 0 1.597268 2.273777 -0.591486 3 6 0 -0.458176 1.160247 -0.517880 4 8 0 -0.189813 1.840406 0.680020 5 6 0 -1.983287 -0.402776 0.734460 6 8 0 -2.558403 -1.685845 0.747164 7 6 0 -3.139394 0.498397 0.286270 8 8 0 -3.826372 -0.362753 -0.605338 9 6 0 -2.735225 1.798154 -0.383717 10 8 0 -1.576810 1.690967 -1.200308 11 6 0 0.059268 4.111063 -0.186996 12 6 0 1.553996 3.199225 1.618961 13 6 0 0.755698 2.876132 0.376140 14 6 0 -3.758945 -1.665599 -0.046971 15 6 0 -4.943618 -1.925942 0.873588 16 6 0 -3.655344 -2.671269 -1.173751 17 1 0 1.347494 0.481697 -1.551771 18 1 0 0.505266 1.859777 -2.322804 19 1 0 -1.640617 -0.140928 1.736474 20 1 0 -3.777108 0.741873 1.145472 21 1 0 -3.538070 2.135704 -1.038022 22 1 0 -2.570565 2.553639 0.389821 23 1 0 -0.646101 4.505497 0.547336 24 1 0 -0.485285 3.872288 -1.099985 25 1 0 0.804785 4.877961 -0.405078 26 1 0 0.893437 3.606606 2.385878 27 1 0 2.311483 3.947220 1.379665 28 1 0 2.050442 2.313255 2.014051 29 1 0 -4.828667 -2.896926 1.359375 30 1 0 -5.871478 -1.928304 0.297903 31 1 0 -5.007274 -1.158839 1.647875 32 1 0 -3.576686 -3.679837 -0.762833 33 1 0 -2.767903 -2.448564 -1.764111 34 1 0 -4.546518 -2.619789 -1.803009 35 8 0 -0.862867 -1.034358 -1.370682 36 6 0 1.986148 -0.635907 1.319001 37 1 0 1.857551 0.437626 1.374013 38 6 0 1.032888 -1.407801 1.911394 39 6 0 -0.808959 -0.310813 -0.250508 40 8 0 0.272048 -1.186315 0.014895 41 1 0 1.086012 -2.488818 1.931300 42 6 0 3.151263 -1.094327 0.573528 43 6 0 3.880897 -0.148234 -0.157985 44 6 0 3.559708 -2.434352 0.550529 45 6 0 4.987225 -0.533168 -0.902625 46 1 0 3.554603 0.887149 -0.152243 47 6 0 4.666703 -2.814886 -0.191657 48 1 0 3.019133 -3.181430 1.120113 49 6 0 5.381664 -1.866701 -0.920697 50 1 0 5.541007 0.206164 -1.469551 51 1 0 4.977180 -3.853193 -0.201612 52 1 0 6.246645 -2.169221 -1.499791 53 1 0 0.271053 -0.945982 2.524139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2955745 0.1483188 0.1131443 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 2828.9461151040 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 = 2828.8959525631 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= 1.69D-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= 0.999997 -0.002046 -0.000098 0.001660 Ang= -0.30 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= 32432832. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3276. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 3253 1908. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1829 280. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287269 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.000015099 0.000025804 -0.000004530 2 8 -0.000090951 0.000038254 0.000003287 3 6 -0.000005388 0.000002736 -0.000003586 4 8 0.000008668 -0.000002002 -0.000069933 5 6 -0.000008715 0.000003308 0.000019464 6 8 -0.000053348 0.000018185 -0.000039541 7 6 0.000005881 -0.000037535 0.000001575 8 8 0.000034135 -0.000004268 0.000034963 9 6 0.000007339 0.000017677 -0.000004614 10 8 -0.000002044 -0.000004854 0.000039314 11 6 0.000010052 -0.000005317 0.000025965 12 6 0.000005686 -0.000009896 0.000021668 13 6 0.000005272 -0.000006900 0.000010982 14 6 0.000014676 -0.000001707 -0.000011331 15 6 0.000001730 0.000001984 -0.000012895 16 6 -0.000034044 0.000022678 0.000024862 17 1 -0.000011555 0.000000962 -0.000005535 18 1 0.000002808 -0.000006630 0.000021568 19 1 0.000003519 -0.000022028 -0.000053169 20 1 0.000013613 -0.000019189 -0.000025404 21 1 0.000037129 -0.000010552 0.000028287 22 1 -0.000005094 -0.000038083 -0.000032953 23 1 0.000022854 -0.000011687 -0.000017164 24 1 0.000003498 -0.000002150 0.000013858 25 1 -0.000009177 -0.000009523 0.000009531 26 1 0.000043309 -0.000020338 -0.000036778 27 1 -0.000035084 -0.000025822 0.000017129 28 1 -0.000040702 0.000029110 -0.000042879 29 1 -0.000002864 -0.000008146 -0.000005671 30 1 0.000014589 0.000003868 0.000004170 31 1 0.000003428 -0.000014452 -0.000008756 32 1 -0.000007463 0.000028046 -0.000008171 33 1 0.000001614 0.000011309 -0.000018472 34 1 0.000025456 0.000004588 0.000016797 35 8 0.000037649 0.000041638 0.000101256 36 6 0.000024790 0.000010118 -0.000002368 37 1 0.000032375 -0.000258921 0.000043783 38 6 0.000394684 -0.000185292 -0.000138290 39 6 0.000005789 -0.000042964 -0.000049382 40 8 -0.000070082 0.000079198 0.000025851 41 1 -0.000007983 0.000304743 -0.000032541 42 6 0.000013179 0.000016987 -0.000027653 43 6 -0.000005271 -0.000098901 0.000034872 44 6 0.000031600 0.000066170 -0.000020177 45 6 -0.000064664 -0.000031165 0.000035969 46 1 0.000070153 -0.000093800 -0.000003201 47 6 -0.000027296 0.000100917 -0.000018152 48 1 0.000042962 0.000085465 -0.000059567 49 6 -0.000067836 -0.000007594 0.000070612 50 1 -0.000055549 -0.000078610 0.000066889 51 1 -0.000013751 0.000079945 0.000001883 52 1 -0.000048914 0.000007702 0.000044366 53 1 -0.000235562 0.000056935 0.000033809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394684 RMS 0.000062229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 31 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 13 14 15 16 17 18 19 20 21 22 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12355 0.00000 0.00024 0.00049 0.00066 Eigenvalues --- 0.00080 0.00108 0.00146 0.00162 0.00183 Eigenvalues --- 0.00193 0.00248 0.00275 0.00305 0.00383 Eigenvalues --- 0.00460 0.00555 0.00599 0.00658 0.00834 Eigenvalues --- 0.00850 0.00910 0.01202 0.01465 0.01501 Eigenvalues --- 0.01522 0.01894 0.01920 0.02144 0.02590 Eigenvalues --- 0.02647 0.02978 0.03063 0.03276 0.03422 Eigenvalues --- 0.03497 0.03767 0.03964 0.04351 0.04615 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05457 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06510 0.06566 0.06750 0.06974 Eigenvalues --- 0.07289 0.07537 0.07817 0.08160 0.08668 Eigenvalues --- 0.08891 0.09360 0.09635 0.09798 0.10261 Eigenvalues --- 0.10342 0.10515 0.10602 0.10709 0.11141 Eigenvalues --- 0.11480 0.11811 0.11978 0.12426 0.12752 Eigenvalues --- 0.13101 0.13304 0.13762 0.14719 0.14967 Eigenvalues --- 0.15662 0.16464 0.17802 0.18464 0.18487 Eigenvalues --- 0.19416 0.19735 0.20734 0.20760 0.21150 Eigenvalues --- 0.21961 0.22383 0.23099 0.23521 0.24402 Eigenvalues --- 0.24815 0.26218 0.26863 0.30790 0.32626 Eigenvalues --- 0.33172 0.36522 0.37687 0.37955 0.42011 Eigenvalues --- 0.43987 0.45690 0.45933 0.49141 0.49721 Eigenvalues --- 0.50198 0.53128 0.55253 0.56895 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63398 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78571 0.78834 0.79214 0.80690 Eigenvalues --- 0.80970 0.83285 0.83834 0.84697 0.85137 Eigenvalues --- 0.85416 0.85808 0.86852 0.87627 0.88603 Eigenvalues --- 0.89596 0.90115 0.91448 0.93386 0.94064 Eigenvalues --- 1.00753 1.02753 1.04060 1.10783 1.14101 Eigenvalues --- 1.28831 1.30672 1.33331 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71898 0.41009 -0.23379 -0.22944 -0.22170 Z38 Y39 Z35 Y35 Y40 1 -0.21242 -0.14521 -0.13257 0.12864 0.12699 RFO step: Lambda0=3.745973343D-08 Lambda=-5.83094596D-06. Linear search not attempted -- option 19 set. TrRot= -0.000264 0.000142 -0.000211 -1.117025 -0.000369 1.117091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.46456 -0.00002 0.00000 -0.00867 -0.00864 1.45592 Y1 2.65329 0.00003 0.00000 -0.01007 -0.01080 2.64250 Z1 -2.88444 0.00000 0.00000 -0.01829 -0.01915 -2.90358 X2 2.97308 -0.00009 0.00000 -0.00308 -0.00340 2.96969 Y2 4.33098 0.00004 0.00000 -0.00350 -0.00365 4.32733 Z2 -1.42664 0.00000 0.00000 -0.03177 -0.03294 -1.45958 X3 -0.89807 -0.00001 0.00000 -0.00053 -0.00073 -0.89881 Y3 2.20445 0.00000 0.00000 -0.00613 -0.00647 2.19797 Z3 -1.26379 0.00000 0.00000 -0.00581 -0.00690 -1.27069 X4 -0.40208 0.00001 0.00000 0.01377 0.01312 -0.38896 Y4 3.52368 0.00000 0.00000 -0.00767 -0.00723 3.51644 Z4 0.98280 -0.00007 0.00000 -0.00846 -0.00990 0.97291 X5 -3.76478 -0.00001 0.00000 0.00004 -0.00036 -3.76513 Y5 -0.73473 0.00000 0.00000 -0.00560 -0.00533 -0.74006 Z5 1.13920 0.00002 0.00000 -0.00127 -0.00185 1.13736 X6 -4.83641 -0.00005 0.00000 -0.00534 -0.00559 -4.84200 Y6 -3.16561 0.00002 0.00000 -0.00343 -0.00321 -3.16882 Z6 1.19491 -0.00004 0.00000 -0.00648 -0.00643 1.18848 X7 -5.95897 0.00001 0.00000 0.00116 0.00079 -5.95818 Y7 0.94277 -0.00004 0.00000 0.00243 0.00227 0.94504 Z7 0.26630 0.00000 0.00000 0.01193 0.01044 0.27674 X8 -7.24466 0.00003 0.00000 -0.00933 -0.00933 -7.25399 Y8 -0.71552 0.00000 0.00000 0.01138 0.01058 -0.70494 Z8 -1.39789 0.00003 0.00000 0.01145 0.01030 -1.38758 X9 -5.20888 0.00001 0.00000 0.00318 0.00286 -5.20602 Y9 3.38621 0.00002 0.00000 0.00362 0.00309 3.38929 Z9 -1.03222 0.00000 0.00000 0.01607 0.01390 -1.01833 X10 -3.01647 0.00000 0.00000 -0.00517 -0.00523 -3.02170 Y10 3.17638 0.00000 0.00000 -0.00080 -0.00171 3.17467 Z10 -2.56966 0.00004 0.00000 0.00517 0.00342 -2.56624 X11 0.04396 0.00001 0.00000 0.00185 0.00119 0.04514 Y11 7.79472 -0.00001 0.00000 -0.00521 -0.00530 7.78942 Z11 -0.71342 0.00003 0.00000 -0.00550 -0.00829 -0.72171 X12 2.87467 0.00001 0.00000 0.02717 0.02607 2.90074 Y12 6.13608 -0.00001 0.00000 -0.01014 -0.00891 6.12717 Z12 2.72614 0.00002 0.00000 -0.02895 -0.03073 2.69541 X13 1.37316 0.00001 0.00000 0.00967 0.00898 1.38214 Y13 5.48408 -0.00001 0.00000 -0.00694 -0.00659 5.47750 Z13 0.38418 0.00001 0.00000 -0.01869 -0.02049 0.36368 X14 -7.10326 0.00001 0.00000 -0.01122 -0.01122 -7.11448 Y14 -3.16207 0.00000 0.00000 0.00749 0.00706 -3.15501 Z14 -0.30906 -0.00001 0.00000 0.00251 0.00219 -0.30687 X15 -9.34121 0.00000 0.00000 -0.00535 -0.00561 -9.34682 Y15 -3.64433 0.00000 0.00000 0.00663 0.00663 -3.63769 Z15 1.43424 -0.00001 0.00000 0.00984 0.00932 1.44356 X16 -6.89268 -0.00003 0.00000 -0.02462 -0.02416 -6.91685 Y16 -5.09011 0.00002 0.00000 0.01509 0.01397 -5.07614 Z16 -2.41198 0.00002 0.00000 -0.00562 -0.00527 -2.41725 X17 2.52477 -0.00001 0.00000 -0.00903 -0.00883 2.51594 Y17 0.91710 0.00000 0.00000 -0.01068 -0.01144 0.90567 Z17 -3.19553 -0.00001 0.00000 -0.01677 -0.01687 -3.21240 X18 0.91889 0.00000 0.00000 -0.01776 -0.01749 0.90140 Y18 3.49113 -0.00001 0.00000 -0.01710 -0.01846 3.47267 Z18 -4.69000 0.00002 0.00000 -0.01879 -0.02001 -4.71001 X19 -3.12291 0.00000 0.00000 0.00666 0.00592 -3.11700 Y19 -0.21007 -0.00002 0.00000 -0.01314 -0.01219 -0.22227 Z19 3.02663 -0.00005 0.00000 -0.00150 -0.00214 3.02449 X20 -7.16914 0.00001 0.00000 0.00838 0.00772 -7.16143 Y20 1.41740 -0.00002 0.00000 0.00064 0.00094 1.41834 Z20 1.88199 -0.00003 0.00000 0.01781 0.01597 1.89796 X21 -6.72832 0.00004 0.00000 -0.00044 -0.00060 -6.72892 Y21 3.99762 -0.00001 0.00000 0.01264 0.01159 4.00921 Z21 -2.27920 0.00003 0.00000 0.02505 0.02242 -2.25678 X22 -4.90866 -0.00001 0.00000 0.01505 0.01440 -4.89426 Y22 4.83560 -0.00004 0.00000 -0.00166 -0.00170 4.83390 Z22 0.41033 -0.00003 0.00000 0.01876 0.01615 0.42648 X23 -1.29553 0.00002 0.00000 0.01196 0.01102 -1.28450 Y23 8.55056 -0.00001 0.00000 -0.00667 -0.00639 8.54417 Z23 0.66226 -0.00002 0.00000 0.00525 0.00199 0.66425 X24 -0.97991 0.00000 0.00000 -0.01037 -0.01072 -0.99063 Y24 7.31356 0.00000 0.00000 -0.00286 -0.00359 7.30997 Z24 -2.43371 0.00001 0.00000 0.00101 -0.00179 -2.43551 X25 1.44423 -0.00001 0.00000 -0.00093 -0.00162 1.44261 Y25 9.24701 -0.00001 0.00000 -0.00496 -0.00510 9.24191 Z25 -1.14348 0.00001 0.00000 -0.01349 -0.01654 -1.16002 X26 1.61963 0.00004 0.00000 0.03696 0.03557 1.65520 Y26 6.91776 -0.00002 0.00000 -0.01986 -0.01823 6.89953 Z26 4.16317 -0.00004 0.00000 -0.01510 -0.01733 4.14583 X27 4.29785 -0.00004 0.00000 0.01813 0.01700 4.31485 Y27 7.55225 -0.00003 0.00000 -0.00357 -0.00240 7.54985 Z27 2.25651 0.00002 0.00000 -0.03588 -0.03790 2.21861 X28 3.82227 -0.00004 0.00000 0.04030 0.03919 3.86146 Y28 4.47811 0.00003 0.00000 -0.00954 -0.00799 4.47011 Z28 3.49672 -0.00004 0.00000 -0.04399 -0.04506 3.45167 X29 -9.11374 0.00000 0.00000 -0.00804 -0.00833 -9.12207 Y29 -5.46513 -0.00001 0.00000 0.00009 0.00041 -5.46472 Z29 2.37748 -0.00001 0.00000 -0.00152 -0.00139 2.37609 X30 -11.09306 0.00001 0.00000 -0.01056 -0.01064 -11.10370 Y30 -3.67464 0.00000 0.00000 0.01982 0.01935 -3.65529 Z30 0.34428 0.00000 0.00000 0.01724 0.01645 0.36073 X31 -9.47257 0.00000 0.00000 0.00697 0.00638 -9.46618 Y31 -2.17568 -0.00001 0.00000 -0.00083 -0.00035 -2.17603 Z31 2.87736 -0.00001 0.00000 0.01915 0.01813 2.89549 X32 -6.73316 -0.00001 0.00000 -0.02345 -0.02299 -6.75616 Y32 -6.98429 0.00003 0.00000 0.01194 0.01110 -6.97319 Z32 -1.60933 -0.00001 0.00000 -0.01352 -0.01251 -1.62184 X33 -5.21682 0.00000 0.00000 -0.02958 -0.02896 -5.24578 Y33 -4.67399 0.00001 0.00000 0.01666 0.01528 -4.65871 Z33 -3.53110 -0.00002 0.00000 -0.01282 -0.01233 -3.54343 X34 -8.57572 0.00003 0.00000 -0.03048 -0.02983 -8.60554 Y34 -5.01963 0.00000 0.00000 0.02232 0.02070 -4.99893 Z34 -3.60447 0.00002 0.00000 0.00303 0.00309 -3.60138 X35 -1.63464 0.00004 0.00000 -0.00753 -0.00721 -1.64186 Y35 -1.96907 0.00004 0.00000 -0.00283 -0.00373 -1.97281 Z35 -2.81958 0.00010 0.00000 -0.00667 -0.00649 -2.82607 X36 3.73747 0.00002 0.00000 -0.01063 -0.01118 3.72629 Y36 -1.11305 0.00001 0.00000 -0.02168 -0.02054 -1.13359 Z36 2.25930 0.00000 0.00000 0.00878 0.00954 2.26884 X37 3.48161 0.00003 0.00000 -0.01900 -0.01971 3.46190 Y37 0.91529 -0.00026 0.00000 -0.02411 -0.02296 0.89233 Z37 2.33525 0.00004 0.00000 0.03049 0.03054 2.36579 X38 1.94372 0.00039 0.00000 -0.01027 -0.01091 1.93281 Y38 -2.56760 -0.00019 0.00000 -0.04049 -0.03910 -2.60670 Z38 3.39626 -0.00014 0.00000 -0.01424 -0.01328 3.38299 X39 -1.54422 0.00001 0.00000 -0.00360 -0.00371 -1.54793 Y39 -0.57241 -0.00004 0.00000 -0.00550 -0.00570 -0.57812 Z39 -0.72148 -0.00005 0.00000 -0.00571 -0.00598 -0.72746 X40 0.50823 -0.00007 0.00000 -0.00476 -0.00484 0.50338 Y40 -2.20701 0.00008 0.00000 -0.00915 -0.00904 -2.21606 Z40 -0.19481 0.00003 0.00000 -0.00979 -0.00918 -0.20399 X41 2.05685 -0.00001 0.00000 -0.00363 -0.00414 2.05271 Y41 -4.60906 0.00030 0.00000 -0.04014 -0.03872 -4.64778 Z41 3.46188 -0.00003 0.00000 -0.03765 -0.03599 3.42590 X42 5.94652 0.00001 0.00000 -0.00159 -0.00187 5.94465 Y42 -1.98463 0.00002 0.00000 -0.00116 -0.00034 -1.98496 Z42 0.86532 -0.00003 0.00000 0.01118 0.01259 0.87791 X43 7.31598 -0.00001 0.00000 -0.00660 -0.00676 7.30921 Y43 -0.20717 -0.00010 0.00000 0.01207 0.01252 -0.19464 Z43 -0.53955 0.00003 0.00000 0.02362 0.02466 -0.51490 X44 6.73427 0.00003 0.00000 0.01316 0.01305 6.74732 Y44 -4.51237 0.00007 0.00000 0.00395 0.00483 -4.50754 Z44 0.85740 -0.00002 0.00000 0.00449 0.00687 0.86427 X45 9.41306 -0.00006 0.00000 0.00292 0.00303 9.41609 Y45 -0.94056 -0.00003 0.00000 0.02975 0.02989 -0.91068 Z45 -1.93399 0.00004 0.00000 0.02962 0.03123 -1.90276 X46 6.68712 0.00007 0.00000 -0.01763 -0.01792 6.66920 Y46 1.74548 -0.00009 0.00000 0.00806 0.00847 1.75395 Z46 -0.55619 0.00000 0.00000 0.02688 0.02716 -0.52903 X47 8.83256 -0.00003 0.00000 0.02295 0.02311 8.85567 Y47 -5.23738 0.00010 0.00000 0.02167 0.02222 -5.21516 Z47 -0.53251 -0.00002 0.00000 0.01091 0.01386 -0.51865 X48 5.72013 0.00004 0.00000 0.01722 0.01703 5.73716 Y48 -5.91572 0.00009 0.00000 -0.00570 -0.00453 -5.92025 Z48 1.95163 -0.00006 0.00000 -0.00456 -0.00187 1.94975 X49 10.17426 -0.00007 0.00000 0.01832 0.01860 10.19286 Y49 -3.45608 -0.00001 0.00000 0.03473 0.03492 -3.42116 Z49 -1.93280 0.00007 0.00000 0.02372 0.02630 -1.90650 X50 10.45225 -0.00006 0.00000 -0.00078 -0.00059 10.45166 Y50 0.44838 -0.00008 0.00000 0.04001 0.03985 0.48823 Z50 -3.02296 0.00007 0.00000 0.03956 0.04088 -2.98208 X51 9.43158 -0.00001 0.00000 0.03490 0.03519 9.46677 Y51 -7.19585 0.00008 0.00000 0.02556 0.02616 -7.16969 Z51 -0.52379 0.00000 0.00000 0.00686 0.01057 -0.51323 X52 11.81387 -0.00005 0.00000 0.02678 0.02726 11.84113 Y52 -4.03235 0.00001 0.00000 0.04887 0.04880 -3.98355 Z52 -3.01714 0.00004 0.00000 0.02947 0.03250 -2.98464 X53 0.49705 -0.00024 0.00000 -0.02350 -0.02438 0.47267 Y53 -1.68824 0.00006 0.00000 -0.06060 -0.05892 -1.74716 Z53 4.54033 0.00003 0.00000 -0.01231 -0.01187 4.52846 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.058921 0.001800 NO RMS Displacement 0.017932 0.001200 NO Predicted change in Energy=-3.184776D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789229 1.400107 -1.378986 2 8 0 1.598859 2.271823 -0.601110 3 6 0 -0.456891 1.159575 -0.516426 4 8 0 -0.179159 1.834223 0.682275 5 6 0 -1.983315 -0.405278 0.733749 6 8 0 -2.563251 -1.686276 0.739543 7 6 0 -3.137670 0.503384 0.296548 8 8 0 -3.832062 -0.348760 -0.597825 9 6 0 -2.730840 1.805467 -0.366887 10 8 0 -1.577556 1.697176 -1.190391 11 6 0 0.066587 4.108875 -0.175251 12 6 0 1.574403 3.185835 1.614029 13 6 0 0.765580 2.870053 0.376060 14 6 0 -3.767317 -1.655645 -0.048887 15 6 0 -4.948702 -1.917964 0.875365 16 6 0 -3.673056 -2.653325 -1.183504 17 1 0 1.342547 0.479637 -1.559694 18 1 0 0.497315 1.858394 -2.326426 19 1 0 -1.636139 -0.151525 1.736270 20 1 0 -3.770646 0.743767 1.160102 21 1 0 -3.535444 2.151277 -1.014644 22 1 0 -2.558260 2.555084 0.410578 23 1 0 -0.632352 4.500881 0.566584 24 1 0 -0.485360 3.875413 -1.085256 25 1 0 0.811671 4.875606 -0.395314 26 1 0 0.920113 3.586209 2.390036 27 1 0 2.328126 3.937083 1.373302 28 1 0 2.076664 2.298110 1.997698 29 1 0 -4.836407 -2.894188 1.351572 30 1 0 -5.879622 -1.909919 0.304310 31 1 0 -5.004182 -1.157594 1.657252 32 1 0 -3.595097 -3.665061 -0.780421 33 1 0 -2.788267 -2.428983 -1.777426 34 1 0 -4.567605 -2.594467 -1.807357 35 8 0 -0.869208 -1.029581 -1.377153 36 6 0 1.980421 -0.655166 1.320108 37 1 0 1.849097 0.416913 1.390481 38 6 0 1.026431 -1.437425 1.898021 39 6 0 -0.811400 -0.311534 -0.253977 40 8 0 0.267787 -1.191526 0.005440 41 1 0 1.081390 -2.518214 1.901676 42 6 0 3.149224 -1.101943 0.573720 43 6 0 3.877274 -0.147483 -0.148194 44 6 0 3.563399 -2.439799 0.542205 45 6 0 4.987652 -0.522221 -0.891574 46 1 0 3.546737 0.886271 -0.136878 47 6 0 4.674595 -2.810136 -0.198483 48 1 0 3.024133 -3.193097 1.104606 49 6 0 5.388182 -1.853664 -0.917712 50 1 0 5.540312 0.223610 -1.450873 51 1 0 4.989798 -3.846833 -0.214430 52 1 0 6.256864 -2.148075 -1.495267 53 1 0 0.258619 -0.987204 2.513736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2963456 0.1480790 0.1130570 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 2828.6942183103 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 = 2828.6440636341 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= 1.68D-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 -0.001617 -0.000269 0.000753 Ang= -0.21 deg. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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= 32255523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3255. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 3245 1911. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3255. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 3244 1908. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287360 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008144 0.000011347 0.000014537 2 8 -0.000054915 -0.000007533 0.000046979 3 6 0.000003292 0.000030572 0.000002640 4 8 0.000022188 -0.000014427 -0.000022742 5 6 -0.000025646 0.000018574 0.000000961 6 8 -0.000023077 0.000004769 -0.000030655 7 6 -0.000004891 -0.000012998 -0.000002924 8 8 0.000040728 -0.000006891 0.000037393 9 6 0.000012152 0.000010346 -0.000012613 10 8 -0.000001723 0.000009429 0.000025565 11 6 -0.000025903 -0.000010499 0.000004353 12 6 -0.000040397 -0.000031421 0.000037492 13 6 0.000002368 -0.000013760 0.000019172 14 6 0.000016881 0.000014797 -0.000017860 15 6 -0.000080142 0.000015114 0.000053144 16 6 0.000001457 0.000026634 -0.000013651 17 1 0.000005604 0.000010000 0.000021389 18 1 0.000014540 -0.000007475 0.000036567 19 1 -0.000008060 -0.000004860 -0.000016753 20 1 0.000013109 -0.000011462 -0.000019146 21 1 0.000025499 -0.000007733 0.000016897 22 1 0.000002748 -0.000018275 -0.000024601 23 1 0.000043012 -0.000026634 -0.000037800 24 1 0.000034263 0.000011399 0.000059752 25 1 -0.000008473 0.000003255 0.000000799 26 1 0.000060263 -0.000037801 -0.000063955 27 1 -0.000008738 0.000002520 0.000013817 28 1 -0.000051451 0.000055945 -0.000043886 29 1 -0.000036366 0.000099168 -0.000042407 30 1 0.000123502 -0.000012704 0.000082251 31 1 0.000011470 -0.000127010 -0.000139634 32 1 -0.000006559 0.000002260 -0.000015144 33 1 -0.000041342 0.000003124 0.000040016 34 1 0.000042349 -0.000004305 0.000030076 35 8 -0.000039234 -0.000035015 -0.000084932 36 6 -0.000322568 -0.000101236 0.000200445 37 1 -0.000034780 -0.000066795 -0.000028486 38 6 -0.000227288 0.000344657 0.000030201 39 6 -0.000003189 0.000037849 0.000051077 40 8 0.000073849 -0.000030434 -0.000000088 41 1 0.000047735 0.000077240 -0.000010867 42 6 -0.000006939 0.000047868 0.000009241 43 6 -0.000068948 -0.000047650 0.000069199 44 6 -0.000014043 -0.000027997 0.000020949 45 6 0.000058364 -0.000002192 -0.000021361 46 1 -0.000037078 0.000033054 -0.000003569 47 6 0.000075754 0.000021651 -0.000042188 48 1 0.000033567 0.000030500 -0.000026630 49 6 -0.000030852 -0.000053890 0.000034399 50 1 -0.000031874 -0.000039852 0.000024781 51 1 0.000004182 0.000006541 -0.000011446 52 1 -0.000005160 -0.000014359 -0.000001806 53 1 0.000478904 -0.000153405 -0.000248949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478904 RMS 0.000073427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 32 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 14 15 16 17 18 19 20 21 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12357 0.00005 0.00022 0.00046 0.00063 Eigenvalues --- 0.00085 0.00111 0.00148 0.00163 0.00186 Eigenvalues --- 0.00199 0.00252 0.00275 0.00305 0.00387 Eigenvalues --- 0.00461 0.00567 0.00602 0.00658 0.00835 Eigenvalues --- 0.00850 0.00912 0.01202 0.01465 0.01502 Eigenvalues --- 0.01522 0.01894 0.01921 0.02146 0.02590 Eigenvalues --- 0.02647 0.02984 0.03066 0.03277 0.03431 Eigenvalues --- 0.03497 0.03767 0.03965 0.04351 0.04615 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05456 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06241 0.06509 0.06565 0.06749 0.06974 Eigenvalues --- 0.07288 0.07540 0.07818 0.08160 0.08669 Eigenvalues --- 0.08891 0.09360 0.09635 0.09799 0.10260 Eigenvalues --- 0.10346 0.10515 0.10602 0.10708 0.11142 Eigenvalues --- 0.11480 0.11811 0.11978 0.12435 0.12754 Eigenvalues --- 0.13101 0.13306 0.13762 0.14719 0.14966 Eigenvalues --- 0.15662 0.16474 0.17803 0.18466 0.18499 Eigenvalues --- 0.19415 0.19734 0.20734 0.20760 0.21150 Eigenvalues --- 0.21960 0.22383 0.23100 0.23520 0.24400 Eigenvalues --- 0.24815 0.26217 0.26861 0.30790 0.32627 Eigenvalues --- 0.33171 0.36522 0.37687 0.37954 0.42011 Eigenvalues --- 0.43986 0.45690 0.45930 0.49142 0.49720 Eigenvalues --- 0.50198 0.53128 0.55254 0.56895 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63402 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75783 Eigenvalues --- 0.76204 0.78569 0.78838 0.79215 0.80689 Eigenvalues --- 0.80972 0.83285 0.83834 0.84696 0.85138 Eigenvalues --- 0.85417 0.85809 0.86851 0.87629 0.88602 Eigenvalues --- 0.89596 0.90114 0.91447 0.93385 0.94070 Eigenvalues --- 1.00756 1.02753 1.04062 1.10781 1.14102 Eigenvalues --- 1.28835 1.30673 1.33340 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71893 0.41011 -0.23367 -0.22941 -0.22172 Z38 Y39 Z35 Y35 Y40 1 -0.21252 -0.14536 -0.13261 0.12846 0.12690 RFO step: Lambda0=1.178908365D-08 Lambda=-5.83178278D-06. Linear search not attempted -- option 19 set. TrRot= 0.000066 -0.000023 0.000086 -1.113882 0.000234 1.113842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45592 -0.00001 0.00000 0.00003 -0.00010 1.45582 Y1 2.64250 0.00001 0.00000 0.01015 0.01068 2.65317 Z1 -2.90358 0.00001 0.00000 0.00929 0.00978 -2.89380 X2 2.96969 -0.00005 0.00000 -0.00201 -0.00192 2.96776 Y2 4.32733 -0.00001 0.00000 0.00493 0.00509 4.33242 Z2 -1.45958 0.00005 0.00000 0.01729 0.01798 -1.44160 X3 -0.89881 0.00000 0.00000 -0.00287 -0.00285 -0.90166 Y3 2.19797 0.00003 0.00000 0.00582 0.00610 2.20407 Z3 -1.27069 0.00000 0.00000 0.00397 0.00462 -1.26607 X4 -0.38896 0.00002 0.00000 -0.00934 -0.00903 -0.39800 Y4 3.51644 -0.00001 0.00000 0.00504 0.00483 3.52128 Z4 0.97291 -0.00002 0.00000 0.00597 0.00683 0.97974 X5 -3.76513 -0.00003 0.00000 -0.00034 -0.00019 -3.76532 Y5 -0.74006 0.00002 0.00000 0.00136 0.00125 -0.73881 Z5 1.13736 0.00000 0.00000 0.00059 0.00091 1.13826 X6 -4.84200 -0.00002 0.00000 0.00385 0.00391 -4.83809 Y6 -3.16882 0.00000 0.00000 -0.00040 -0.00048 -3.16930 Z6 1.18848 -0.00003 0.00000 0.00033 0.00025 1.18874 X7 -5.95818 0.00000 0.00000 -0.00199 -0.00185 -5.96003 Y7 0.94504 -0.00001 0.00000 -0.00314 -0.00298 0.94206 Z7 0.27674 0.00000 0.00000 -0.00358 -0.00268 0.27406 X8 -7.25399 0.00004 0.00000 0.00414 0.00403 -7.24996 Y8 -0.70494 -0.00001 0.00000 -0.00627 -0.00571 -0.71065 Z8 -1.38758 0.00004 0.00000 -0.00506 -0.00437 -1.39195 X9 -5.20602 0.00001 0.00000 -0.00480 -0.00470 -5.21073 Y9 3.38929 0.00001 0.00000 -0.00186 -0.00147 3.38783 Z9 -1.01833 -0.00001 0.00000 -0.00296 -0.00162 -1.01995 X10 -3.02170 0.00000 0.00000 -0.00174 -0.00181 -3.02351 Y10 3.17467 0.00001 0.00000 0.00299 0.00363 3.17829 Z10 -2.56624 0.00003 0.00000 0.00073 0.00180 -2.56444 X11 0.04514 -0.00003 0.00000 -0.00450 -0.00420 0.04095 Y11 7.78942 -0.00001 0.00000 0.00493 0.00505 7.79447 Z11 -0.72171 0.00000 0.00000 0.00725 0.00897 -0.71274 X12 2.90074 -0.00004 0.00000 -0.01600 -0.01540 2.88534 Y12 6.12717 -0.00003 0.00000 0.00561 0.00490 6.13206 Z12 2.69541 0.00004 0.00000 0.01674 0.01782 2.71323 X13 1.38214 0.00000 0.00000 -0.00786 -0.00753 1.37461 Y13 5.47750 -0.00001 0.00000 0.00536 0.00521 5.48270 Z13 0.36368 0.00002 0.00000 0.01186 0.01296 0.37664 X14 -7.11448 0.00002 0.00000 0.00683 0.00674 -7.10774 Y14 -3.15501 0.00001 0.00000 -0.00556 -0.00523 -3.16024 Z14 -0.30687 -0.00002 0.00000 -0.00390 -0.00374 -0.31061 X15 -9.34682 -0.00008 0.00000 0.00444 0.00451 -9.34231 Y15 -3.63769 0.00002 0.00000 -0.00928 -0.00923 -3.64692 Z15 1.44356 0.00005 0.00000 -0.00817 -0.00789 1.43568 X16 -6.91685 0.00000 0.00000 0.01447 0.01409 -6.90276 Y16 -5.07614 0.00003 0.00000 -0.00602 -0.00526 -5.08139 Z16 -2.41725 -0.00001 0.00000 -0.00251 -0.00278 -2.42003 X17 2.51594 0.00001 0.00000 0.00010 -0.00013 2.51581 Y17 0.90567 0.00001 0.00000 0.01099 0.01154 0.91721 Z17 -3.21240 0.00002 0.00000 0.00555 0.00556 -3.20683 X18 0.90140 0.00001 0.00000 0.00332 0.00304 0.90445 Y18 3.47267 -0.00001 0.00000 0.01603 0.01695 3.48962 Z18 -4.71001 0.00004 0.00000 0.01112 0.01184 -4.69817 X19 -3.11700 -0.00001 0.00000 -0.00389 -0.00352 -3.12051 Y19 -0.22227 0.00000 0.00000 0.00301 0.00248 -0.21979 Z19 3.02449 -0.00002 0.00000 0.00120 0.00157 3.02606 X20 -7.16143 0.00001 0.00000 -0.00555 -0.00524 -7.16666 Y20 1.41834 -0.00001 0.00000 -0.00505 -0.00519 1.41315 Z20 1.89796 -0.00002 0.00000 -0.00578 -0.00466 1.89330 X21 -6.72892 0.00003 0.00000 -0.00399 -0.00399 -6.73291 Y21 4.00921 -0.00001 0.00000 -0.00533 -0.00461 4.00460 Z21 -2.25678 0.00002 0.00000 -0.00549 -0.00387 -2.26065 X22 -4.89426 0.00000 0.00000 -0.01016 -0.00986 -4.90412 Y22 4.83390 -0.00002 0.00000 -0.00106 -0.00097 4.83293 Z22 0.42648 -0.00002 0.00000 -0.00278 -0.00117 0.42531 X23 -1.28450 0.00004 0.00000 -0.00901 -0.00853 -1.29304 Y23 8.54417 -0.00003 0.00000 0.00456 0.00445 8.54862 Z23 0.66425 -0.00004 0.00000 0.00281 0.00483 0.66908 X24 -0.99063 0.00003 0.00000 0.00094 0.00104 -0.98958 Y24 7.30997 0.00001 0.00000 0.00472 0.00524 7.31521 Z24 -2.43551 0.00006 0.00000 0.00424 0.00597 -2.42954 X25 1.44261 -0.00001 0.00000 -0.00350 -0.00318 1.43943 Y25 9.24191 0.00000 0.00000 0.00526 0.00542 9.24733 Z25 -1.16002 0.00000 0.00000 0.01161 0.01350 -1.14652 X26 1.65520 0.00006 0.00000 -0.02011 -0.01934 1.63586 Y26 6.89953 -0.00004 0.00000 0.01065 0.00968 6.90921 Z26 4.14583 -0.00006 0.00000 0.01012 0.01149 4.15732 X27 4.31485 -0.00001 0.00000 -0.01092 -0.01032 4.30453 Y27 7.54985 0.00000 0.00000 0.00175 0.00109 7.55094 Z27 2.21861 0.00001 0.00000 0.02038 0.02161 2.24021 X28 3.86146 -0.00005 0.00000 -0.02357 -0.02297 3.83849 Y28 4.47011 0.00006 0.00000 0.00460 0.00370 4.47381 Z28 3.45167 -0.00004 0.00000 0.02356 0.02419 3.47586 X29 -9.12207 -0.00004 0.00000 0.00753 0.00762 -9.11445 Y29 -5.46472 0.00010 0.00000 -0.00632 -0.00648 -5.47119 Z29 2.37609 -0.00004 0.00000 -0.00407 -0.00420 2.37189 X30 -11.10370 0.00012 0.00000 0.00741 0.00736 -11.09634 Y30 -3.65529 -0.00001 0.00000 -0.01703 -0.01668 -3.67197 Z30 0.36073 0.00008 0.00000 -0.01174 -0.01128 0.34944 X31 -9.46618 0.00001 0.00000 -0.00345 -0.00317 -9.46936 Y31 -2.17603 -0.00013 0.00000 -0.00720 -0.00745 -2.18347 Z31 2.89549 -0.00014 0.00000 -0.01194 -0.01133 2.88415 X32 -6.75616 -0.00001 0.00000 0.01515 0.01477 -6.74139 Y32 -6.97319 0.00000 0.00000 -0.00553 -0.00494 -6.97813 Z32 -1.62184 -0.00002 0.00000 -0.00156 -0.00225 -1.62409 X33 -5.24578 -0.00004 0.00000 0.01636 0.01587 -5.22990 Y33 -4.65871 0.00000 0.00000 -0.00393 -0.00300 -4.66171 Z33 -3.54343 0.00004 0.00000 0.00144 0.00109 -3.54234 X34 -8.60554 0.00004 0.00000 0.01723 0.01672 -8.58882 Y34 -4.99893 0.00000 0.00000 -0.00891 -0.00783 -5.00676 Z34 -3.60138 0.00003 0.00000 -0.00632 -0.00639 -3.60778 X35 -1.64186 -0.00004 0.00000 0.00412 0.00382 -1.63804 Y35 -1.97281 -0.00004 0.00000 0.00359 0.00423 -1.96858 Z35 -2.82607 -0.00008 0.00000 0.00309 0.00294 -2.82313 X36 3.72629 -0.00032 0.00000 0.01016 0.01042 3.73670 Y36 -1.13359 -0.00010 0.00000 0.01919 0.01854 -1.11505 Z36 2.26884 0.00020 0.00000 -0.01141 -0.01194 2.25690 X37 3.46190 -0.00003 0.00000 0.01667 0.01701 3.47891 Y37 0.89233 -0.00007 0.00000 0.02043 0.01978 0.91212 Z37 2.36579 -0.00003 0.00000 -0.03122 -0.03131 2.33449 X38 1.93281 -0.00023 0.00000 0.00914 0.00945 1.94226 Y38 -2.60670 0.00034 0.00000 0.03598 0.03517 -2.57154 Z38 3.38299 0.00003 0.00000 0.00665 0.00599 3.38898 X39 -1.54793 0.00000 0.00000 0.00120 0.00116 -1.54676 Y39 -0.57812 0.00004 0.00000 0.00476 0.00496 -0.57316 Z39 -0.72746 0.00005 0.00000 0.00271 0.00283 -0.72463 X40 0.50338 0.00007 0.00000 0.00378 0.00373 0.50712 Y40 -2.21606 -0.00003 0.00000 0.00922 0.00921 -2.20684 Z40 -0.20399 0.00000 0.00000 0.00405 0.00362 -0.20038 X41 2.05271 0.00005 0.00000 0.00388 0.00412 2.05683 Y41 -4.64778 0.00008 0.00000 0.03655 0.03572 -4.61206 Z41 3.42590 -0.00001 0.00000 0.02693 0.02583 3.45173 X42 5.94465 -0.00001 0.00000 0.00417 0.00425 5.94890 Y42 -1.98496 0.00005 0.00000 0.00109 0.00065 -1.98432 Z42 0.87791 0.00001 0.00000 -0.00933 -0.01027 0.86763 X43 7.30921 -0.00007 0.00000 0.00791 0.00791 7.31713 Y43 -0.19464 -0.00005 0.00000 -0.01249 -0.01270 -0.20734 Z43 -0.51490 0.00007 0.00000 -0.02241 -0.02313 -0.53802 X44 6.74732 -0.00001 0.00000 -0.00522 -0.00524 6.74208 Y44 -4.50754 -0.00003 0.00000 -0.00195 -0.00243 -4.50996 Z44 0.86427 0.00002 0.00000 0.00419 0.00263 0.86690 X45 9.41609 0.00006 0.00000 0.00241 0.00223 9.41833 Y45 -0.91068 0.00000 0.00000 -0.02864 -0.02864 -0.93932 Z45 -1.90276 -0.00002 0.00000 -0.02232 -0.02340 -1.92616 X46 6.66920 -0.00004 0.00000 0.01553 0.01561 6.68480 Y46 1.75395 0.00003 0.00000 -0.00994 -0.01012 1.74383 Z46 -0.52903 0.00000 0.00000 -0.03112 -0.03136 -0.56038 X47 8.85567 0.00008 0.00000 -0.01089 -0.01108 8.84458 Y47 -5.21516 0.00002 0.00000 -0.01811 -0.01838 -5.23354 Z47 -0.51865 -0.00004 0.00000 0.00403 0.00211 -0.51654 X48 5.73716 0.00003 0.00000 -0.00821 -0.00818 5.72898 Y48 -5.92025 0.00003 0.00000 0.00837 0.00771 -5.91254 Z48 1.94975 -0.00003 0.00000 0.01432 0.01257 1.96232 X49 10.19286 -0.00003 0.00000 -0.00739 -0.00766 10.18519 Y49 -3.42116 -0.00005 0.00000 -0.03158 -0.03160 -3.45276 Z49 -1.90650 0.00003 0.00000 -0.00932 -0.01101 -1.91751 X50 10.45166 -0.00003 0.00000 0.00530 0.00507 10.45672 Y50 0.48823 -0.00004 0.00000 -0.03917 -0.03898 0.44925 Z50 -2.98208 0.00002 0.00000 -0.03258 -0.03348 -3.01556 X51 9.46677 0.00000 0.00000 -0.01840 -0.01867 9.44810 Y51 -7.16969 0.00001 0.00000 -0.02033 -0.02062 -7.19031 Z51 -0.51323 -0.00001 0.00000 0.01387 0.01147 -0.50176 X52 11.84113 -0.00001 0.00000 -0.01225 -0.01265 11.82848 Y52 -3.98355 -0.00001 0.00000 -0.04438 -0.04424 -4.02779 Z52 -2.98464 0.00000 0.00000 -0.00974 -0.01172 -2.99637 X53 0.47267 0.00048 0.00000 0.01839 0.01886 0.49152 Y53 -1.74716 -0.00015 0.00000 0.05297 0.05197 -1.69519 Z53 4.52846 -0.00025 0.00000 0.00261 0.00229 4.53075 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.051971 0.001800 NO RMS Displacement 0.013222 0.001200 NO Predicted change in Energy=-2.973235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787159 1.403348 -1.377332 2 8 0 1.594026 2.275539 -0.597216 3 6 0 -0.460293 1.160546 -0.517303 4 8 0 -0.187415 1.838197 0.680858 5 6 0 -1.982984 -0.406206 0.734530 6 8 0 -2.558507 -1.689125 0.743179 7 6 0 -3.139691 0.497054 0.292613 8 8 0 -3.829187 -0.360131 -0.600640 9 6 0 -2.736434 1.798886 -0.373578 10 8 0 -1.581142 1.693093 -1.194572 11 6 0 0.057177 4.111076 -0.181505 12 6 0 1.560101 3.195333 1.615403 13 6 0 0.756402 2.875015 0.375439 14 6 0 -3.760888 -1.665199 -0.047876 15 6 0 -4.943310 -1.929214 0.874468 16 6 0 -3.660613 -2.665769 -1.179303 17 1 0 1.342140 0.483866 -1.557636 18 1 0 0.496439 1.861896 -2.324944 19 1 0 -1.638341 -0.148522 1.736847 20 1 0 -3.775170 0.737479 1.154258 21 1 0 -3.541069 2.139909 -1.023725 22 1 0 -2.568154 2.551144 0.402194 23 1 0 -0.644996 4.503548 0.556866 24 1 0 -0.491291 3.874334 -1.092658 25 1 0 0.801525 4.878685 -0.400969 26 1 0 0.902782 3.599212 2.386823 27 1 0 2.315262 3.945201 1.374892 28 1 0 2.059794 2.308854 2.004963 29 1 0 -4.827796 -2.902551 1.355275 30 1 0 -5.872574 -1.928249 0.301233 31 1 0 -5.004447 -1.165872 1.652510 32 1 0 -3.580646 -3.676129 -0.773222 33 1 0 -2.775067 -2.440293 -1.771468 34 1 0 -4.553674 -2.611484 -1.805535 35 8 0 -0.864958 -1.032610 -1.373252 36 6 0 1.986647 -0.638345 1.316160 37 1 0 1.856892 0.434471 1.373398 38 6 0 1.033404 -1.412084 1.905464 39 6 0 -0.810183 -0.311084 -0.252016 40 8 0 0.271839 -1.186246 0.010534 41 1 0 1.087458 -2.492608 1.922516 42 6 0 3.153159 -1.094510 0.572090 43 6 0 3.881651 -0.147665 -0.159033 44 6 0 3.564675 -2.433412 0.551079 45 6 0 4.989873 -0.530838 -0.901319 46 1 0 3.553366 0.886939 -0.154914 47 6 0 4.673619 -2.812181 -0.188658 48 1 0 3.025036 -3.180865 1.120650 49 6 0 5.387514 -1.863274 -0.917245 50 1 0 5.542861 0.209074 -1.467840 51 1 0 4.986637 -3.849595 -0.196804 52 1 0 6.254221 -2.164358 -1.494206 53 1 0 0.269627 -0.952689 2.517893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2958000 0.1481625 0.1130542 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 2828.7367857329 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 = 2828.6866343675 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= 1.69D-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 0.001123 0.000079 -0.000850 Ang= 0.16 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= 32413107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3262 353. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3253 1911. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287507 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 0.000003077 -0.000000487 -0.000000059 2 8 0.000008157 0.000013456 -0.000008283 3 6 -0.000001634 -0.000001278 0.000001093 4 8 -0.000002820 0.000003449 0.000015950 5 6 0.000000150 -0.000001362 -0.000002213 6 8 0.000010960 -0.000012645 0.000003400 7 6 0.000003020 0.000006961 -0.000002236 8 8 -0.000014001 0.000006870 -0.000021367 9 6 -0.000001731 -0.000001273 -0.000002965 10 8 -0.000004265 0.000001947 -0.000011275 11 6 -0.000003433 0.000002642 -0.000000772 12 6 0.000001385 -0.000002372 0.000019080 13 6 -0.000002245 -0.000000964 0.000005666 14 6 -0.000003165 -0.000007086 -0.000003776 15 6 0.000022313 -0.000005923 -0.000030514 16 6 0.000001808 -0.000005904 -0.000010408 17 1 0.000005839 -0.000006554 -0.000002065 18 1 -0.000002167 0.000004478 -0.000007800 19 1 -0.000003291 0.000003137 0.000005385 20 1 -0.000005290 0.000004592 0.000004961 21 1 -0.000007215 0.000004645 -0.000006819 22 1 0.000001129 0.000005996 0.000005664 23 1 0.000000037 -0.000000154 0.000003124 24 1 0.000001777 0.000001921 0.000002326 25 1 -0.000000669 -0.000000728 0.000001783 26 1 0.000004835 -0.000004194 0.000002483 27 1 -0.000004728 -0.000004785 0.000008145 28 1 -0.000006733 0.000016305 -0.000002044 29 1 0.000010254 -0.000035158 0.000008878 30 1 -0.000040413 0.000005031 -0.000030026 31 1 -0.000002953 0.000040853 0.000041902 32 1 0.000003028 -0.000006884 0.000000568 33 1 0.000007545 -0.000002485 -0.000008883 34 1 -0.000007107 0.000001689 -0.000008893 35 8 0.000001386 -0.000011130 -0.000025090 36 6 0.000052204 -0.000000989 -0.000002994 37 1 0.000002197 0.000036260 0.000023538 38 6 0.000021851 -0.000031255 -0.000013788 39 6 -0.000007189 0.000015902 0.000007718 40 8 0.000019189 -0.000010125 0.000015148 41 1 -0.000008033 -0.000046385 0.000009493 42 6 -0.000030676 -0.000020649 0.000024063 43 6 -0.000005651 0.000038518 -0.000005298 44 6 -0.000033492 0.000014789 0.000022152 45 6 0.000013389 -0.000002201 -0.000013755 46 1 -0.000002878 0.000011701 -0.000002575 47 6 0.000000599 -0.000031322 0.000003683 48 1 -0.000021959 -0.000023289 0.000018475 49 6 0.000020044 0.000019477 -0.000012539 50 1 0.000023369 0.000022367 -0.000021669 51 1 0.000005553 -0.000016475 0.000002165 52 1 0.000038191 -0.000009589 -0.000024421 53 1 -0.000059547 0.000020657 0.000025685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059547 RMS 0.000016018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 33 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 13 14 15 16 17 18 19 20 21 22 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12359 0.00007 0.00017 0.00043 0.00061 Eigenvalues --- 0.00088 0.00111 0.00149 0.00163 0.00186 Eigenvalues --- 0.00198 0.00251 0.00275 0.00305 0.00385 Eigenvalues --- 0.00460 0.00572 0.00604 0.00658 0.00835 Eigenvalues --- 0.00850 0.00909 0.01202 0.01465 0.01502 Eigenvalues --- 0.01522 0.01894 0.01921 0.02147 0.02591 Eigenvalues --- 0.02647 0.02985 0.03067 0.03278 0.03432 Eigenvalues --- 0.03497 0.03768 0.03965 0.04351 0.04615 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05457 Eigenvalues --- 0.05496 0.05623 0.05812 0.05904 0.05956 Eigenvalues --- 0.06242 0.06509 0.06565 0.06749 0.06974 Eigenvalues --- 0.07289 0.07542 0.07818 0.08161 0.08669 Eigenvalues --- 0.08891 0.09360 0.09635 0.09799 0.10261 Eigenvalues --- 0.10348 0.10515 0.10602 0.10708 0.11142 Eigenvalues --- 0.11481 0.11811 0.11978 0.12438 0.12755 Eigenvalues --- 0.13101 0.13307 0.13762 0.14719 0.14967 Eigenvalues --- 0.15662 0.16478 0.17803 0.18467 0.18513 Eigenvalues --- 0.19416 0.19735 0.20735 0.20760 0.21150 Eigenvalues --- 0.21960 0.22383 0.23101 0.23520 0.24401 Eigenvalues --- 0.24815 0.26218 0.26862 0.30790 0.32634 Eigenvalues --- 0.33172 0.36522 0.37687 0.37955 0.42010 Eigenvalues --- 0.43987 0.45690 0.45930 0.49142 0.49720 Eigenvalues --- 0.50199 0.53128 0.55254 0.56895 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63403 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78571 0.78839 0.79214 0.80692 Eigenvalues --- 0.80972 0.83283 0.83834 0.84696 0.85137 Eigenvalues --- 0.85417 0.85809 0.86851 0.87627 0.88602 Eigenvalues --- 0.89596 0.90115 0.91448 0.93386 0.94071 Eigenvalues --- 1.00756 1.02753 1.04065 1.10782 1.14102 Eigenvalues --- 1.28837 1.30675 1.33349 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71878 0.41021 -0.23376 -0.22909 -0.22164 Z38 Y39 Z35 Y35 Y40 1 -0.21280 -0.14535 -0.13273 0.12848 0.12700 RFO step: Lambda0=9.367569775D-10 Lambda=-5.06608732D-07. Linear search not attempted -- option 19 set. TrRot= 0.000087 0.000042 0.000051 -0.000005 -0.000001 -0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45582 0.00000 0.00000 0.00081 0.00092 1.45675 Y1 2.65317 0.00000 0.00000 0.00108 0.00110 2.65428 Z1 -2.89380 0.00000 0.00000 0.00095 0.00101 -2.89280 X2 2.96776 0.00001 0.00000 0.00004 0.00017 2.96793 Y2 4.33242 0.00001 0.00000 0.00185 0.00186 4.33428 Z2 -1.44160 -0.00001 0.00000 0.00094 0.00099 -1.44061 X3 -0.90166 0.00000 0.00000 0.00054 0.00065 -0.90100 Y3 2.20407 0.00000 0.00000 0.00072 0.00077 2.20484 Z3 -1.26607 0.00000 0.00000 0.00050 0.00055 -1.26552 X4 -0.39800 0.00000 0.00000 -0.00025 -0.00012 -0.39812 Y4 3.52128 0.00000 0.00000 0.00102 0.00107 3.52234 Z4 0.97974 0.00002 0.00000 0.00049 0.00054 0.98028 X5 -3.76532 0.00000 0.00000 0.00034 0.00041 -3.76491 Y5 -0.73881 0.00000 0.00000 0.00048 0.00056 -0.73825 Z5 1.13826 0.00000 0.00000 0.00001 0.00006 1.13832 X6 -4.83809 0.00001 0.00000 0.00094 0.00099 -4.83710 Y6 -3.16930 -0.00001 0.00000 0.00017 0.00026 -3.16904 Z6 1.18874 0.00000 0.00000 -0.00007 -0.00002 1.18872 X7 -5.96003 0.00000 0.00000 0.00022 0.00031 -5.95972 Y7 0.94206 0.00001 0.00000 -0.00007 0.00003 0.94209 Z7 0.27406 0.00000 0.00000 -0.00095 -0.00090 0.27316 X8 -7.24996 -0.00001 0.00000 0.00103 0.00111 -7.24885 Y8 -0.71065 0.00001 0.00000 -0.00061 -0.00050 -0.71114 Z8 -1.39195 -0.00002 0.00000 -0.00114 -0.00109 -1.39305 X9 -5.21073 0.00000 0.00000 0.00014 0.00026 -5.21047 Y9 3.38783 0.00000 0.00000 -0.00007 0.00002 3.38785 Z9 -1.01995 0.00000 0.00000 -0.00103 -0.00098 -1.02093 X10 -3.02351 0.00000 0.00000 0.00068 0.00080 -3.02271 Y10 3.17829 0.00000 0.00000 0.00012 0.00020 3.17849 Z10 -2.56444 -0.00001 0.00000 -0.00029 -0.00024 -2.56468 X11 0.04095 0.00000 0.00000 -0.00114 -0.00097 0.03997 Y11 7.79447 0.00000 0.00000 0.00101 0.00106 7.79553 Z11 -0.71274 0.00000 0.00000 0.00019 0.00024 -0.71250 X12 2.88534 0.00000 0.00000 -0.00144 -0.00129 2.88405 Y12 6.13206 0.00000 0.00000 0.00206 0.00207 6.13414 Z12 2.71323 0.00002 0.00000 0.00099 0.00104 2.71427 X13 1.37461 0.00000 0.00000 -0.00067 -0.00052 1.37408 Y13 5.48270 0.00000 0.00000 0.00146 0.00148 5.48419 Z13 0.37664 0.00001 0.00000 0.00064 0.00069 0.37734 X14 -7.10774 0.00000 0.00000 0.00125 0.00130 -7.10644 Y14 -3.16024 -0.00001 0.00000 -0.00046 -0.00035 -3.16059 Z14 -0.31061 0.00000 0.00000 -0.00067 -0.00063 -0.31124 X15 -9.34231 0.00002 0.00000 0.00086 0.00091 -9.34140 Y15 -3.64692 -0.00001 0.00000 -0.00045 -0.00031 -3.64723 Z15 1.43568 -0.00003 0.00000 -0.00112 -0.00108 1.43460 X16 -6.90276 0.00000 0.00000 0.00218 0.00222 -6.90054 Y16 -5.08139 -0.00001 0.00000 -0.00094 -0.00082 -5.08222 Z16 -2.42003 -0.00001 0.00000 -0.00027 -0.00022 -2.42025 X17 2.51581 0.00001 0.00000 0.00133 0.00143 2.51724 Y17 0.91721 -0.00001 0.00000 0.00128 0.00129 0.91850 Z17 -3.20683 0.00000 0.00000 0.00153 0.00159 -3.20524 X18 0.90445 0.00000 0.00000 0.00096 0.00108 0.90553 Y18 3.48962 0.00000 0.00000 0.00057 0.00061 3.49023 Z18 -4.69817 -0.00001 0.00000 0.00064 0.00069 -4.69748 X19 -3.12051 0.00000 0.00000 -0.00045 -0.00037 -3.12088 Y19 -0.21979 0.00000 0.00000 0.00092 0.00100 -0.21879 Z19 3.02606 0.00001 0.00000 0.00018 0.00022 3.02628 X20 -7.16666 -0.00001 0.00000 -0.00039 -0.00029 -7.16696 Y20 1.41315 0.00000 0.00000 -0.00003 0.00008 1.41323 Z20 1.89330 0.00000 0.00000 -0.00139 -0.00134 1.89196 X21 -6.73291 -0.00001 0.00000 0.00037 0.00050 -6.73241 Y21 4.00460 0.00000 0.00000 -0.00047 -0.00036 4.00424 Z21 -2.26065 -0.00001 0.00000 -0.00160 -0.00156 -2.26220 X22 -4.90412 0.00000 0.00000 -0.00056 -0.00043 -4.90454 Y22 4.83293 0.00001 0.00000 0.00020 0.00029 4.83322 Z22 0.42531 0.00001 0.00000 -0.00108 -0.00103 0.42428 X23 -1.29304 0.00000 0.00000 -0.00134 -0.00116 -1.29420 Y23 8.54862 0.00000 0.00000 0.00095 0.00101 8.54962 Z23 0.66908 0.00000 0.00000 0.00007 0.00012 0.66920 X24 -0.98958 0.00000 0.00000 -0.00100 -0.00083 -0.99042 Y24 7.31521 0.00000 0.00000 0.00053 0.00058 7.31579 Z24 -2.42954 0.00000 0.00000 0.00023 0.00029 -2.42925 X25 1.43943 0.00000 0.00000 -0.00142 -0.00124 1.43819 Y25 9.24733 0.00000 0.00000 0.00124 0.00126 9.24859 Z25 -1.14652 0.00000 0.00000 -0.00004 0.00001 -1.14651 X26 1.63586 0.00000 0.00000 -0.00234 -0.00219 1.63367 Y26 6.90921 0.00000 0.00000 0.00045 0.00047 6.90968 Z26 4.15732 0.00000 0.00000 0.00115 0.00120 4.15853 X27 4.30453 0.00000 0.00000 -0.00261 -0.00245 4.30208 Y27 7.55094 0.00000 0.00000 0.00352 0.00351 7.55445 Z27 2.24021 0.00001 0.00000 0.00160 0.00166 2.24187 X28 3.83849 -0.00001 0.00000 0.00001 0.00014 3.83863 Y28 4.47381 0.00002 0.00000 0.00264 0.00264 4.47646 Z28 3.47586 0.00000 0.00000 0.00064 0.00069 3.47655 X29 -9.11445 0.00001 0.00000 0.00010 0.00013 -9.11432 Y29 -5.47119 -0.00004 0.00000 -0.00141 -0.00128 -5.47247 Z29 2.37189 0.00001 0.00000 -0.00233 -0.00229 2.36960 X30 -11.09634 -0.00004 0.00000 0.00070 0.00075 -11.09559 Y30 -3.67197 0.00001 0.00000 0.00125 0.00141 -3.67057 Z30 0.34944 -0.00003 0.00000 -0.00146 -0.00141 0.34803 X31 -9.46936 0.00000 0.00000 0.00154 0.00160 -9.46776 Y31 -2.18347 0.00004 0.00000 -0.00113 -0.00099 -2.18447 Z31 2.88415 0.00004 0.00000 0.00015 0.00020 2.88435 X32 -6.74139 0.00000 0.00000 0.00258 0.00259 -6.73880 Y32 -6.97813 -0.00001 0.00000 -0.00072 -0.00061 -6.97874 Z32 -1.62409 0.00000 0.00000 0.00025 0.00030 -1.62379 X33 -5.22990 0.00001 0.00000 0.00235 0.00239 -5.22751 Y33 -4.66171 0.00000 0.00000 -0.00084 -0.00074 -4.66245 Z33 -3.54234 -0.00001 0.00000 -0.00005 0.00000 -3.54234 X34 -8.58882 -0.00001 0.00000 0.00237 0.00241 -8.58641 Y34 -5.00676 0.00000 0.00000 -0.00167 -0.00154 -5.00830 Z34 -3.60778 -0.00001 0.00000 -0.00066 -0.00062 -3.60839 X35 -1.63804 0.00000 0.00000 0.00191 0.00198 -1.63606 Y35 -1.96858 -0.00001 0.00000 0.00037 0.00043 -1.96815 Z35 -2.82313 -0.00003 0.00000 0.00094 0.00099 -2.82214 X36 3.73670 0.00005 0.00000 0.00145 0.00152 3.73823 Y36 -1.11505 0.00000 0.00000 -0.00001 -0.00001 -1.11506 Z36 2.25690 0.00000 0.00000 0.00290 0.00295 2.25985 X37 3.47891 0.00000 0.00000 0.00264 0.00273 3.48164 Y37 0.91212 0.00004 0.00000 0.00026 0.00027 0.91238 Z37 2.33449 0.00002 0.00000 0.00490 0.00496 2.33945 X38 1.94226 0.00002 0.00000 0.00029 0.00035 1.94261 Y38 -2.57154 -0.00003 0.00000 -0.00034 -0.00032 -2.57186 Z38 3.38898 -0.00001 0.00000 0.00139 0.00144 3.39042 X39 -1.54676 -0.00001 0.00000 0.00093 0.00101 -1.54575 Y39 -0.57316 0.00002 0.00000 0.00069 0.00075 -0.57241 Z39 -0.72463 0.00001 0.00000 0.00073 0.00078 -0.72384 X40 0.50712 0.00002 0.00000 0.00119 0.00125 0.50837 Y40 -2.20684 -0.00001 0.00000 0.00122 0.00126 -2.20558 Z40 -0.20038 0.00002 0.00000 0.00180 0.00185 -0.19853 X41 2.05683 -0.00001 0.00000 -0.00095 -0.00091 2.05592 Y41 -4.61206 -0.00005 0.00000 -0.00063 -0.00061 -4.61267 Z41 3.45173 0.00001 0.00000 -0.00012 -0.00007 3.45166 X42 5.94890 -0.00003 0.00000 0.00011 0.00017 5.94907 Y42 -1.98432 -0.00002 0.00000 -0.00048 -0.00050 -1.98482 Z42 0.86763 0.00002 0.00000 0.00118 0.00123 0.86887 X43 7.31713 -0.00001 0.00000 -0.00149 -0.00140 7.31572 Y43 -0.20734 0.00004 0.00000 -0.00133 -0.00137 -0.20871 Z43 -0.53802 -0.00001 0.00000 -0.00170 -0.00164 -0.53966 X44 6.74208 -0.00003 0.00000 -0.00015 -0.00011 6.74197 Y44 -4.50996 0.00001 0.00000 -0.00058 -0.00061 -4.51057 Z44 0.86690 0.00002 0.00000 0.00177 0.00183 0.86873 X45 9.41833 0.00001 0.00000 -0.00319 -0.00311 9.41522 Y45 -0.93932 0.00000 0.00000 -0.00238 -0.00244 -0.94175 Z45 -1.92616 -0.00001 0.00000 -0.00386 -0.00380 -1.92996 X46 6.68480 0.00000 0.00000 -0.00140 -0.00129 6.68352 Y46 1.74383 0.00001 0.00000 -0.00125 -0.00128 1.74255 Z46 -0.56038 0.00000 0.00000 -0.00220 -0.00214 -0.56253 X47 8.84458 0.00000 0.00000 -0.00162 -0.00159 8.84299 Y47 -5.23354 -0.00003 0.00000 -0.00156 -0.00161 -5.23515 Z47 -0.51654 0.00000 0.00000 -0.00015 -0.00009 -0.51663 X48 5.72898 -0.00002 0.00000 0.00103 0.00105 5.73004 Y48 -5.91254 -0.00002 0.00000 0.00013 0.00012 -5.91242 Z48 1.96232 0.00002 0.00000 0.00394 0.00400 1.96632 X49 10.18519 0.00002 0.00000 -0.00313 -0.00308 10.18211 Y49 -3.45276 0.00002 0.00000 -0.00248 -0.00255 -3.45531 Z49 -1.91751 -0.00001 0.00000 -0.00298 -0.00292 -1.92043 X50 10.45672 0.00002 0.00000 -0.00446 -0.00436 10.45236 Y50 0.44925 0.00002 0.00000 -0.00314 -0.00320 0.44605 Z50 -3.01556 -0.00002 0.00000 -0.00621 -0.00615 -3.02171 X51 9.44810 0.00001 0.00000 -0.00161 -0.00160 9.44650 Y51 -7.19031 -0.00002 0.00000 -0.00163 -0.00168 -7.19199 Z51 -0.50176 0.00000 0.00000 0.00057 0.00063 -0.50113 X52 11.82848 0.00004 0.00000 -0.00415 -0.00410 11.82438 Y52 -4.02779 -0.00001 0.00000 -0.00323 -0.00331 -4.03110 Z52 -2.99637 -0.00002 0.00000 -0.00440 -0.00434 -3.00071 X53 0.49152 -0.00006 0.00000 0.00019 0.00025 0.49178 Y53 -1.69519 0.00002 0.00000 -0.00052 -0.00048 -1.69567 Z53 4.53075 0.00003 0.00000 0.00178 0.00184 4.53258 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006151 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-2.527399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787324 1.403877 -1.376979 2 8 0 1.593633 2.276695 -0.596949 3 6 0 -0.460236 1.160770 -0.517179 4 8 0 -0.187896 1.838752 0.680915 5 6 0 -1.982783 -0.406234 0.734541 6 8 0 -2.557772 -1.689415 0.743274 7 6 0 -3.139703 0.496503 0.292013 8 8 0 -3.828620 -0.361178 -0.601263 9 6 0 -2.736704 1.798336 -0.374351 10 8 0 -1.581099 1.692748 -1.194931 11 6 0 0.055843 4.111584 -0.181837 12 6 0 1.558756 3.196826 1.615608 13 6 0 0.755527 2.875927 0.375480 14 6 0 -3.759988 -1.666101 -0.048119 15 6 0 -4.942580 -1.930208 0.874009 16 6 0 -3.659044 -2.667028 -1.179233 17 1 0 1.342740 0.484572 -1.556878 18 1 0 0.496611 1.862017 -2.324811 19 1 0 -1.638603 -0.148154 1.736927 20 1 0 -3.775553 0.736933 1.153397 21 1 0 -3.541267 2.138950 -1.024843 22 1 0 -2.568926 2.550844 0.401323 23 1 0 -0.646502 4.503981 0.556424 24 1 0 -0.492502 3.874399 -1.092950 25 1 0 0.799919 4.879416 -0.401493 26 1 0 0.900880 3.599820 2.387054 27 1 0 2.313179 3.947566 1.375363 28 1 0 2.059363 2.310778 2.005077 29 1 0 -4.827309 -2.903977 1.354267 30 1 0 -5.871918 -1.928559 0.300602 31 1 0 -5.003494 -1.167172 1.652640 32 1 0 -3.578701 -3.677226 -0.772773 33 1 0 -2.773444 -2.441413 -1.771299 34 1 0 -4.552015 -2.613342 -1.805690 35 8 0 -0.863803 -1.032733 -1.372675 36 6 0 1.987475 -0.637931 1.317748 37 1 0 1.858168 0.434994 1.375940 38 6 0 1.033744 -1.411929 1.906324 39 6 0 -0.809674 -0.310911 -0.251621 40 8 0 0.272633 -1.185591 0.011595 41 1 0 1.087320 -2.492579 1.922689 42 6 0 3.153354 -1.094208 0.572821 43 6 0 3.880842 -0.147737 -0.159919 44 6 0 3.564961 -2.433096 0.552262 45 6 0 4.988232 -0.531331 -0.903308 46 1 0 3.552433 0.886859 -0.156174 47 6 0 4.673189 -2.812256 -0.188451 48 1 0 3.026072 -3.180225 1.123058 49 6 0 5.386126 -1.863763 -0.918630 50 1 0 5.540422 0.208239 -1.471149 51 1 0 4.986388 -3.849656 -0.196108 52 1 0 6.252345 -2.165140 -1.496312 53 1 0 0.269828 -0.952695 2.518909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2956676 0.1482001 0.1130672 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 2828.6903742849 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 = 2828.6402267826 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= 1.69D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000005 -0.000081 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= 32511792. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3252 1938. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2309 1075. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287522 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000000358 0.000002662 -0.000001460 2 8 -0.000008770 -0.000000538 0.000004383 3 6 -0.000000044 0.000000628 0.000002427 4 8 0.000005253 0.000006794 -0.000002823 5 6 -0.000005469 0.000000364 0.000001263 6 8 -0.000009420 0.000005167 -0.000011888 7 6 -0.000002150 -0.000006566 -0.000002394 8 8 0.000007341 -0.000002512 -0.000001605 9 6 0.000000198 0.000003272 0.000000280 10 8 -0.000003795 0.000004952 -0.000002233 11 6 0.000001307 0.000003792 0.000007482 12 6 0.000016698 -0.000004022 0.000027286 13 6 -0.000002627 -0.000005679 0.000006554 14 6 0.000004473 0.000005637 -0.000007212 15 6 -0.000033596 0.000006459 0.000023185 16 6 -0.000003396 0.000004720 -0.000003234 17 1 0.000002032 -0.000002627 -0.000002025 18 1 0.000001660 -0.000000604 0.000002748 19 1 0.000000976 -0.000002267 0.000001550 20 1 -0.000001980 -0.000001385 -0.000001449 21 1 0.000005443 -0.000001668 0.000002346 22 1 -0.000002350 -0.000005429 -0.000004193 23 1 0.000003802 -0.000000477 -0.000002605 24 1 0.000003323 -0.000000111 0.000004442 25 1 -0.000005109 -0.000003698 0.000005000 26 1 0.000015754 -0.000006004 -0.000012482 27 1 -0.000016763 -0.000018359 0.000015100 28 1 -0.000018698 0.000029827 -0.000016965 29 1 -0.000013673 0.000036026 -0.000016178 30 1 0.000044882 -0.000003856 0.000027575 31 1 0.000001413 -0.000048978 -0.000050832 32 1 -0.000001434 0.000004915 -0.000004222 33 1 -0.000002206 0.000002339 -0.000000845 34 1 0.000006297 -0.000000014 0.000001028 35 8 -0.000006493 -0.000006646 -0.000030944 36 6 -0.000089864 -0.000033990 0.000035918 37 1 -0.000005887 -0.000024019 0.000007008 38 6 0.000036108 0.000046526 -0.000028249 39 6 -0.000001666 0.000012966 0.000007377 40 8 0.000027324 -0.000014556 0.000016404 41 1 0.000004880 0.000022254 -0.000004620 42 6 0.000002467 -0.000007277 0.000001678 43 6 0.000005497 0.000007412 0.000009060 44 6 0.000007803 0.000001301 0.000008762 45 6 0.000008422 -0.000016783 -0.000005824 46 1 0.000004774 -0.000004285 0.000005928 47 6 0.000002185 -0.000007701 -0.000005727 48 1 -0.000002851 0.000001800 0.000001114 49 6 0.000011242 0.000013538 -0.000000904 50 1 0.000005394 0.000000485 0.000000312 51 1 -0.000000098 0.000007870 -0.000000469 52 1 -0.000007708 0.000002688 -0.000000215 53 1 0.000009456 -0.000004346 -0.000004617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089864 RMS 0.000015132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 34 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 13 14 15 16 17 18 19 20 21 22 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12360 0.00003 0.00015 0.00038 0.00059 Eigenvalues --- 0.00088 0.00114 0.00148 0.00164 0.00189 Eigenvalues --- 0.00198 0.00256 0.00277 0.00306 0.00386 Eigenvalues --- 0.00456 0.00573 0.00606 0.00658 0.00838 Eigenvalues --- 0.00850 0.00913 0.01203 0.01465 0.01502 Eigenvalues --- 0.01523 0.01894 0.01921 0.02150 0.02591 Eigenvalues --- 0.02647 0.02986 0.03068 0.03279 0.03434 Eigenvalues --- 0.03497 0.03768 0.03966 0.04351 0.04616 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05457 Eigenvalues --- 0.05496 0.05623 0.05813 0.05904 0.05956 Eigenvalues --- 0.06242 0.06510 0.06565 0.06749 0.06974 Eigenvalues --- 0.07289 0.07544 0.07819 0.08162 0.08669 Eigenvalues --- 0.08891 0.09360 0.09635 0.09800 0.10261 Eigenvalues --- 0.10349 0.10515 0.10602 0.10709 0.11142 Eigenvalues --- 0.11481 0.11811 0.11978 0.12441 0.12757 Eigenvalues --- 0.13101 0.13308 0.13762 0.14719 0.14967 Eigenvalues --- 0.15662 0.16482 0.17803 0.18468 0.18524 Eigenvalues --- 0.19417 0.19735 0.20735 0.20760 0.21151 Eigenvalues --- 0.21960 0.22384 0.23102 0.23520 0.24401 Eigenvalues --- 0.24815 0.26218 0.26861 0.30790 0.32641 Eigenvalues --- 0.33172 0.36522 0.37689 0.37955 0.42010 Eigenvalues --- 0.43988 0.45691 0.45929 0.49142 0.49722 Eigenvalues --- 0.50200 0.53128 0.55254 0.56895 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63405 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78571 0.78840 0.79215 0.80693 Eigenvalues --- 0.80972 0.83282 0.83834 0.84696 0.85137 Eigenvalues --- 0.85417 0.85809 0.86851 0.87627 0.88602 Eigenvalues --- 0.89596 0.90115 0.91448 0.93386 0.94072 Eigenvalues --- 1.00757 1.02753 1.04068 1.10782 1.14103 Eigenvalues --- 1.28839 1.30677 1.33356 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71890 0.41051 -0.23382 -0.22830 -0.22125 Z38 Y39 Z35 Y35 Y40 1 -0.21289 -0.14522 -0.13269 0.12855 0.12732 RFO step: Lambda0=1.967665350D-09 Lambda=-2.09503179D-07. Linear search not attempted -- option 19 set. TrRot= 0.000061 -0.000021 0.000078 -0.991286 0.000049 0.991282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45675 0.00000 0.00000 0.00083 0.00082 1.45757 Y1 2.65428 0.00000 0.00000 0.00174 0.00183 2.65611 Z1 -2.89280 0.00000 0.00000 0.00249 0.00264 -2.89016 X2 2.96793 -0.00001 0.00000 0.00006 0.00010 2.96803 Y2 4.33428 0.00000 0.00000 0.00074 0.00077 4.33505 Z2 -1.44061 0.00000 0.00000 0.00444 0.00462 -1.43599 X3 -0.90100 0.00000 0.00000 -0.00023 -0.00020 -0.90120 Y3 2.20484 0.00000 0.00000 0.00105 0.00109 2.20593 Z3 -1.26552 0.00000 0.00000 0.00088 0.00107 -1.26445 X4 -0.39812 0.00001 0.00000 -0.00236 -0.00226 -0.40037 Y4 3.52234 0.00001 0.00000 0.00155 0.00149 3.52383 Z4 0.98028 0.00000 0.00000 0.00109 0.00132 0.98161 X5 -3.76491 -0.00001 0.00000 0.00006 0.00015 -3.76476 Y5 -0.73825 0.00000 0.00000 0.00053 0.00047 -0.73778 Z5 1.13832 0.00000 0.00000 0.00035 0.00050 1.13882 X6 -4.83710 -0.00001 0.00000 0.00099 0.00107 -4.83603 Y6 -3.16904 0.00001 0.00000 0.00015 0.00009 -3.16894 Z6 1.18872 -0.00001 0.00000 0.00075 0.00083 1.18955 X7 -5.95972 0.00000 0.00000 -0.00027 -0.00020 -5.95992 Y7 0.94209 -0.00001 0.00000 -0.00075 -0.00076 0.94134 Z7 0.27316 0.00000 0.00000 -0.00138 -0.00110 0.27206 X8 -7.24885 0.00001 0.00000 0.00136 0.00138 -7.24747 Y8 -0.71114 0.00000 0.00000 -0.00192 -0.00186 -0.71300 Z8 -1.39305 0.00000 0.00000 -0.00146 -0.00122 -1.39426 X9 -5.21047 0.00000 0.00000 -0.00084 -0.00080 -5.21127 Y9 3.38785 0.00000 0.00000 -0.00083 -0.00079 3.38707 Z9 -1.02093 0.00000 0.00000 -0.00193 -0.00157 -1.02251 X10 -3.02271 0.00000 0.00000 0.00021 0.00021 -3.02250 Y10 3.17849 0.00000 0.00000 -0.00008 0.00002 3.17851 Z10 -2.56468 0.00000 0.00000 -0.00061 -0.00032 -2.56500 X11 0.03997 0.00000 0.00000 -0.00061 -0.00054 0.03943 Y11 7.79553 0.00000 0.00000 0.00102 0.00103 7.79655 Z11 -0.71250 0.00001 0.00000 0.00040 0.00079 -0.71170 X12 2.88405 0.00002 0.00000 -0.00429 -0.00414 2.87991 Y12 6.13414 0.00000 0.00000 0.00199 0.00185 6.13598 Z12 2.71427 0.00003 0.00000 0.00394 0.00420 2.71847 X13 1.37408 0.00000 0.00000 -0.00176 -0.00167 1.37241 Y13 5.48419 -0.00001 0.00000 0.00137 0.00133 5.48551 Z13 0.37734 0.00001 0.00000 0.00247 0.00274 0.38008 X14 -7.10644 0.00000 0.00000 0.00190 0.00194 -7.10450 Y14 -3.16059 0.00001 0.00000 -0.00147 -0.00145 -3.16204 Z14 -0.31124 -0.00001 0.00000 -0.00054 -0.00040 -0.31165 X15 -9.34140 -0.00003 0.00000 0.00112 0.00120 -9.34019 Y15 -3.64723 0.00001 0.00000 -0.00201 -0.00205 -3.64928 Z15 1.43460 0.00002 0.00000 -0.00170 -0.00152 1.43308 X16 -6.90054 0.00000 0.00000 0.00398 0.00395 -6.89659 Y16 -5.08222 0.00000 0.00000 -0.00207 -0.00196 -5.08418 Z16 -2.42025 0.00000 0.00000 0.00023 0.00028 -2.41997 X17 2.51724 0.00000 0.00000 0.00092 0.00089 2.51814 Y17 0.91850 0.00000 0.00000 0.00187 0.00197 0.92047 Z17 -3.20524 0.00000 0.00000 0.00202 0.00206 -3.20318 X18 0.90553 0.00000 0.00000 0.00193 0.00187 0.90741 Y18 3.49023 0.00000 0.00000 0.00283 0.00300 3.49323 Z18 -4.69748 0.00000 0.00000 0.00265 0.00285 -4.69463 X19 -3.12088 0.00000 0.00000 -0.00097 -0.00083 -3.12171 Y19 -0.21879 0.00000 0.00000 0.00135 0.00121 -0.21758 Z19 3.02628 0.00000 0.00000 0.00048 0.00064 3.02692 X20 -7.16696 0.00000 0.00000 -0.00133 -0.00121 -7.16817 Y20 1.41323 0.00000 0.00000 -0.00074 -0.00081 1.41242 Z20 1.89196 0.00000 0.00000 -0.00217 -0.00184 1.89012 X21 -6.73241 0.00001 0.00000 -0.00047 -0.00045 -6.73286 Y21 4.00424 0.00000 0.00000 -0.00223 -0.00213 4.00212 Z21 -2.26220 0.00000 0.00000 -0.00308 -0.00265 -2.26485 X22 -4.90454 0.00000 0.00000 -0.00255 -0.00246 -4.90700 Y22 4.83322 -0.00001 0.00000 -0.00010 -0.00012 4.83310 Z22 0.42428 0.00000 0.00000 -0.00233 -0.00192 0.42236 X23 -1.29420 0.00000 0.00000 -0.00258 -0.00247 -1.29667 Y23 8.54962 0.00000 0.00000 0.00097 0.00092 8.55055 Z23 0.66920 0.00000 0.00000 -0.00156 -0.00109 0.66811 X24 -0.99042 0.00000 0.00000 0.00175 0.00177 -0.98865 Y24 7.31579 0.00000 0.00000 0.00064 0.00072 7.31652 Z24 -2.42925 0.00000 0.00000 -0.00088 -0.00047 -2.42972 X25 1.43819 -0.00001 0.00000 -0.00033 -0.00026 1.43793 Y25 9.24859 0.00000 0.00000 0.00120 0.00123 9.24982 Z25 -1.14651 0.00001 0.00000 0.00210 0.00252 -1.14399 X26 1.63367 0.00002 0.00000 -0.00509 -0.00489 1.62879 Y26 6.90968 -0.00001 0.00000 0.00576 0.00556 6.91524 Z26 4.15853 -0.00001 0.00000 0.00098 0.00130 4.15982 X27 4.30208 -0.00002 0.00000 -0.00140 -0.00125 4.30083 Y27 7.55445 -0.00002 0.00000 -0.00094 -0.00107 7.55338 Z27 2.24187 0.00002 0.00000 0.00457 0.00484 2.24671 X28 3.83863 -0.00002 0.00000 -0.00839 -0.00822 3.83041 Y28 4.47646 0.00003 0.00000 0.00160 0.00142 4.47787 Z28 3.47655 -0.00002 0.00000 0.00739 0.00755 3.48410 X29 -9.11432 -0.00001 0.00000 0.00217 0.00227 -9.11204 Y29 -5.47247 0.00004 0.00000 -0.00046 -0.00055 -5.47302 Z29 2.36960 -0.00002 0.00000 0.00059 0.00069 2.37029 X30 -11.09559 0.00004 0.00000 0.00223 0.00228 -11.09331 Y30 -3.67057 0.00000 0.00000 -0.00527 -0.00526 -3.67583 Z30 0.34803 0.00003 0.00000 -0.00286 -0.00263 0.34540 X31 -9.46776 0.00000 0.00000 -0.00170 -0.00157 -9.46933 Y31 -2.18447 -0.00005 0.00000 -0.00070 -0.00081 -2.18527 Z31 2.88435 -0.00005 0.00000 -0.00378 -0.00354 2.88081 X32 -6.73880 0.00000 0.00000 0.00416 0.00415 -6.73465 Y32 -6.97874 0.00000 0.00000 -0.00174 -0.00167 -6.98041 Z32 -1.62379 0.00000 0.00000 0.00096 0.00093 -1.62286 X33 -5.22751 0.00000 0.00000 0.00450 0.00445 -5.22307 Y33 -4.66245 0.00000 0.00000 -0.00180 -0.00165 -4.66410 Z33 -3.54234 0.00000 0.00000 0.00113 0.00115 -3.54119 X34 -8.58641 0.00001 0.00000 0.00471 0.00465 -8.58176 Y34 -5.00830 0.00000 0.00000 -0.00310 -0.00294 -5.01124 Z34 -3.60839 0.00000 0.00000 -0.00085 -0.00075 -3.60914 X35 -1.63606 -0.00001 0.00000 0.00193 0.00191 -1.63415 Y35 -1.96815 -0.00001 0.00000 0.00017 0.00027 -1.96787 Z35 -2.82214 -0.00003 0.00000 0.00157 0.00161 -2.82053 X36 3.73823 -0.00009 0.00000 0.00227 0.00239 3.74061 Y36 -1.11506 -0.00003 0.00000 0.00425 0.00412 -1.11094 Z36 2.25985 0.00004 0.00000 -0.00103 -0.00110 2.25874 X37 3.48164 -0.00001 0.00000 0.00412 0.00425 3.48589 Y37 0.91238 -0.00002 0.00000 0.00452 0.00439 0.91678 Z37 2.33945 0.00001 0.00000 -0.00457 -0.00455 2.33490 X38 1.94261 0.00004 0.00000 0.00244 0.00258 1.94519 Y38 -2.57186 0.00005 0.00000 0.00812 0.00795 -2.56391 Z38 3.39042 -0.00003 0.00000 0.00325 0.00317 3.39359 X39 -1.54575 0.00000 0.00000 0.00074 0.00078 -1.54497 Y39 -0.57241 0.00001 0.00000 0.00092 0.00093 -0.57148 Z39 -0.72384 0.00001 0.00000 0.00117 0.00126 -0.72258 X40 0.50837 0.00003 0.00000 0.00135 0.00139 0.50976 Y40 -2.20558 -0.00001 0.00000 0.00207 0.00205 -2.20353 Z40 -0.19853 0.00002 0.00000 0.00228 0.00225 -0.19627 X41 2.05592 0.00000 0.00000 0.00103 0.00117 2.05709 Y41 -4.61267 0.00002 0.00000 0.00827 0.00810 -4.60457 Z41 3.45166 0.00000 0.00000 0.00737 0.00720 3.45886 X42 5.94907 0.00000 0.00000 0.00073 0.00081 5.94988 Y42 -1.98482 -0.00001 0.00000 0.00044 0.00036 -1.98446 Z42 0.86887 0.00000 0.00000 -0.00133 -0.00150 0.86737 X43 7.31572 0.00001 0.00000 0.00327 0.00331 7.31903 Y43 -0.20871 0.00001 0.00000 -0.00171 -0.00174 -0.21045 Z43 -0.53966 0.00001 0.00000 -0.00162 -0.00175 -0.54142 X44 6.74197 0.00001 0.00000 -0.00356 -0.00350 6.73847 Y44 -4.51057 0.00000 0.00000 -0.00090 -0.00098 -4.51155 Z44 0.86873 0.00001 0.00000 -0.00209 -0.00238 0.86635 X45 9.41522 0.00001 0.00000 0.00119 0.00119 9.41641 Y45 -0.94175 -0.00002 0.00000 -0.00508 -0.00506 -0.94681 Z45 -1.92996 -0.00001 0.00000 -0.00295 -0.00317 -1.93313 X46 6.68352 0.00000 0.00000 0.00676 0.00682 6.69033 Y46 1.74255 0.00000 0.00000 -0.00062 -0.00065 1.74190 Z46 -0.56253 0.00001 0.00000 -0.00074 -0.00077 -0.56330 X47 8.84299 0.00000 0.00000 -0.00577 -0.00574 8.83725 Y47 -5.23515 -0.00001 0.00000 -0.00430 -0.00433 -5.23948 Z47 -0.51663 -0.00001 0.00000 -0.00356 -0.00394 -0.52057 X48 5.73004 0.00000 0.00000 -0.00566 -0.00556 5.72447 Y48 -5.91242 0.00000 0.00000 0.00060 0.00048 -5.91194 Z48 1.96632 0.00000 0.00000 -0.00208 -0.00240 1.96392 X49 10.18211 0.00001 0.00000 -0.00344 -0.00345 10.17867 Y49 -3.45531 0.00001 0.00000 -0.00639 -0.00637 -3.46168 Z49 -1.92043 0.00000 0.00000 -0.00404 -0.00438 -1.92481 X50 10.45236 0.00001 0.00000 0.00318 0.00316 10.45552 Y50 0.44605 0.00000 0.00000 -0.00669 -0.00662 0.43942 Z50 -3.02171 0.00000 0.00000 -0.00313 -0.00332 -3.02503 X51 9.44650 0.00000 0.00000 -0.00930 -0.00928 9.43722 Y51 -7.19199 0.00001 0.00000 -0.00534 -0.00538 -7.19737 Z51 -0.50113 0.00000 0.00000 -0.00442 -0.00490 -0.50603 X52 11.82438 -0.00001 0.00000 -0.00549 -0.00552 11.81885 Y52 -4.03110 0.00000 0.00000 -0.00912 -0.00907 -4.04017 Z52 -3.00071 0.00000 0.00000 -0.00547 -0.00588 -3.00659 X53 0.49178 0.00001 0.00000 0.00338 0.00356 0.49534 Y53 -1.69567 0.00000 0.00000 0.01162 0.01141 -1.68426 Z53 4.53258 0.00000 0.00000 0.00203 0.00202 4.53460 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011410 0.001800 NO RMS Displacement 0.003240 0.001200 NO Predicted change in Energy=-9.331009D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787563 1.404106 -1.376480 2 8 0 1.593195 2.277043 -0.595883 3 6 0 -0.460589 1.160902 -0.517507 4 8 0 -0.189637 1.839948 0.680314 5 6 0 -1.982757 -0.405946 0.734748 6 8 0 -2.556970 -1.689455 0.744424 7 6 0 -3.140013 0.495604 0.290629 8 8 0 -3.827797 -0.363404 -0.602237 9 6 0 -2.737545 1.797080 -0.376788 10 8 0 -1.581279 1.691627 -1.196490 11 6 0 0.054600 4.112025 -0.184185 12 6 0 1.555604 3.199204 1.615852 13 6 0 0.753898 2.877037 0.375061 14 6 0 -3.758642 -1.667743 -0.047797 15 6 0 -4.941677 -1.931819 0.873766 16 6 0 -3.656268 -2.669671 -1.177885 17 1 0 1.343246 0.484887 -1.556011 18 1 0 0.497423 1.862173 -2.324529 19 1 0 -1.639271 -0.146735 1.737085 20 1 0 -3.776562 0.736436 1.151390 21 1 0 -3.541927 2.136382 -1.028182 22 1 0 -2.570908 2.550496 0.398237 23 1 0 -0.648947 4.504713 0.552737 24 1 0 -0.492360 3.873960 -1.095882 25 1 0 0.798679 4.879971 -0.403340 26 1 0 0.897152 3.604544 2.385448 27 1 0 2.311403 3.948397 1.375524 28 1 0 2.054202 2.313285 2.007738 29 1 0 -4.825672 -2.904471 1.355856 30 1 0 -5.870385 -1.932449 0.299632 31 1 0 -5.004325 -1.167604 1.650831 32 1 0 -3.575641 -3.679432 -0.770405 33 1 0 -2.770383 -2.444087 -1.769528 34 1 0 -4.548808 -2.617108 -1.805038 35 8 0 -0.862446 -1.033692 -1.371336 36 6 0 1.988678 -0.634426 1.317767 37 1 0 1.860105 0.438670 1.373416 38 6 0 1.035167 -1.406261 1.909023 39 6 0 -0.809213 -0.310768 -0.250928 40 8 0 0.273588 -1.184446 0.013527 41 1 0 1.088242 -2.486834 1.928238 42 6 0 3.153901 -1.092913 0.573046 43 6 0 3.882585 -0.147874 -0.160379 44 6 0 3.563532 -2.432412 0.552945 45 6 0 4.989019 -0.533445 -0.904153 46 1 0 3.555801 0.887208 -0.156826 47 6 0 4.670735 -2.813560 -0.188232 48 1 0 3.023652 -3.178509 1.124164 49 6 0 5.384756 -1.866468 -0.919196 50 1 0 5.542148 0.205042 -1.472505 51 1 0 4.982292 -3.851431 -0.195683 52 1 0 6.250006 -2.169439 -1.497390 53 1 0 0.271600 -0.944962 2.520631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2955298 0.1482385 0.1130783 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 2828.7104591257 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 = 2828.6603140787 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= 1.69D-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 0.000288 0.000039 -0.000111 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32452563. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3263. Iteration 1 A*A^-1 deviation from orthogonality is 4.78D-15 for 3255 1911. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3263. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3251 350. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287498 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001359 0.000002305 0.000005285 2 8 0.000001815 -0.000000076 0.000003595 3 6 0.000001833 0.000004476 -0.000000078 4 8 -0.000000462 -0.000002049 0.000005103 5 6 -0.000003443 0.000001239 -0.000000349 6 8 0.000003485 0.000000009 -0.000005116 7 6 0.000000536 -0.000000556 -0.000001534 8 8 0.000000306 -0.000001277 -0.000002558 9 6 0.000002062 0.000001505 -0.000002876 10 8 -0.000000487 0.000001163 0.000002803 11 6 0.000004471 -0.000002384 0.000003850 12 6 -0.000029617 0.000006328 -0.000029882 13 6 0.000002544 0.000007197 0.000002410 14 6 -0.000000301 -0.000006794 -0.000008099 15 6 0.000026969 -0.000010463 -0.000035303 16 6 0.000001246 -0.000000548 -0.000005828 17 1 0.000001037 0.000002141 0.000003307 18 1 0.000001075 0.000000978 0.000003106 19 1 -0.000004937 -0.000000394 -0.000004843 20 1 0.000000258 -0.000000800 -0.000002259 21 1 0.000002881 -0.000000082 0.000001697 22 1 0.000001532 -0.000001575 -0.000002252 23 1 -0.000006750 0.000002865 0.000009793 24 1 -0.000005598 -0.000000726 -0.000006884 25 1 0.000005635 0.000002728 0.000001050 26 1 -0.000027850 0.000008416 0.000029082 27 1 0.000019051 0.000023427 -0.000016168 28 1 0.000032878 -0.000053060 0.000026569 29 1 0.000010312 -0.000031157 0.000006705 30 1 -0.000041823 0.000003475 -0.000029226 31 1 -0.000000658 0.000041241 0.000040784 32 1 -0.000000233 0.000002013 -0.000003801 33 1 0.000000936 0.000000044 -0.000001213 34 1 0.000002112 0.000000404 -0.000001079 35 8 0.000014014 -0.000012460 -0.000000205 36 6 0.000097254 0.000061686 -0.000024460 37 1 0.000000050 0.000011626 -0.000008502 38 6 -0.000130234 -0.000040567 0.000062701 39 6 -0.000000800 0.000010100 0.000012739 40 8 -0.000019673 0.000002224 -0.000028993 41 1 -0.000002080 -0.000017717 0.000006784 42 6 -0.000008121 0.000013124 0.000005749 43 6 -0.000024098 -0.000002271 0.000016512 44 6 -0.000025462 0.000005220 0.000010114 45 6 0.000012830 0.000013176 -0.000001228 46 1 -0.000011078 0.000013843 -0.000000435 47 6 0.000019379 0.000000558 -0.000006612 48 1 0.000003302 0.000000261 -0.000000560 49 6 -0.000013722 -0.000015037 0.000011902 50 1 -0.000002998 -0.000000885 0.000001816 51 1 0.000004687 -0.000008273 -0.000002100 52 1 0.000028674 -0.000010700 -0.000012025 53 1 0.000055898 -0.000023921 -0.000028991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130234 RMS 0.000020589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 35 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 13 14 15 16 17 18 19 20 21 22 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12361 -0.00001 0.00008 0.00036 0.00059 Eigenvalues --- 0.00087 0.00111 0.00151 0.00164 0.00189 Eigenvalues --- 0.00197 0.00254 0.00278 0.00306 0.00384 Eigenvalues --- 0.00457 0.00572 0.00607 0.00658 0.00838 Eigenvalues --- 0.00849 0.00912 0.01203 0.01465 0.01503 Eigenvalues --- 0.01523 0.01894 0.01921 0.02151 0.02591 Eigenvalues --- 0.02648 0.02988 0.03069 0.03279 0.03436 Eigenvalues --- 0.03497 0.03768 0.03966 0.04352 0.04616 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05457 Eigenvalues --- 0.05496 0.05623 0.05814 0.05904 0.05956 Eigenvalues --- 0.06242 0.06510 0.06565 0.06749 0.06975 Eigenvalues --- 0.07289 0.07545 0.07819 0.08162 0.08669 Eigenvalues --- 0.08892 0.09360 0.09635 0.09800 0.10261 Eigenvalues --- 0.10351 0.10515 0.10602 0.10709 0.11142 Eigenvalues --- 0.11481 0.11811 0.11978 0.12443 0.12759 Eigenvalues --- 0.13101 0.13310 0.13762 0.14719 0.14968 Eigenvalues --- 0.15662 0.16486 0.17802 0.18469 0.18534 Eigenvalues --- 0.19419 0.19735 0.20735 0.20760 0.21152 Eigenvalues --- 0.21961 0.22385 0.23103 0.23520 0.24401 Eigenvalues --- 0.24815 0.26218 0.26862 0.30790 0.32647 Eigenvalues --- 0.33172 0.36522 0.37689 0.37955 0.42010 Eigenvalues --- 0.43988 0.45691 0.45930 0.49142 0.49723 Eigenvalues --- 0.50200 0.53128 0.55254 0.56895 0.58007 Eigenvalues --- 0.59940 0.61441 0.62900 0.63406 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75784 Eigenvalues --- 0.76204 0.78571 0.78840 0.79215 0.80694 Eigenvalues --- 0.80972 0.83282 0.83834 0.84697 0.85137 Eigenvalues --- 0.85416 0.85808 0.86851 0.87626 0.88603 Eigenvalues --- 0.89596 0.90115 0.91448 0.93386 0.94074 Eigenvalues --- 1.00758 1.02753 1.04070 1.10782 1.14103 Eigenvalues --- 1.28842 1.30678 1.33362 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71872 0.41044 -0.23393 -0.22819 -0.22137 Z38 Y39 Z35 Y35 Y40 1 -0.21316 -0.14531 -0.13281 0.12849 0.12720 RFO step: Lambda0=2.665483820D-09 Lambda=-9.61091746D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.106 TrRot= 0.000193 0.000456 0.000182 1.887255 -0.000282 -1.887379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45757 0.00000 0.00000 -0.00343 -0.00316 1.45441 Y1 2.65611 0.00000 0.00000 0.02270 0.02375 2.67986 Z1 -2.89016 0.00001 0.00000 0.01041 0.01118 -2.87898 X2 2.96803 0.00000 0.00000 -0.00552 -0.00491 2.96312 Y2 4.33505 0.00000 0.00000 0.01735 0.01782 4.35286 Z2 -1.43599 0.00000 0.00000 0.01871 0.01980 -1.41618 X3 -0.90120 0.00000 0.00000 -0.00425 -0.00389 -0.90509 Y3 2.20593 0.00000 0.00000 0.01399 0.01490 2.22082 Z3 -1.26445 0.00000 0.00000 0.00694 0.00780 -1.25665 X4 -0.40037 0.00000 0.00000 -0.01046 -0.00974 -0.41011 Y4 3.52383 0.00000 0.00000 0.01187 0.01212 3.53595 Z4 0.98161 0.00001 0.00000 0.00987 0.01104 0.99264 X5 -3.76476 0.00000 0.00000 0.00083 0.00103 -3.76373 Y5 -0.73778 0.00000 0.00000 0.00344 0.00406 -0.73372 Z5 1.13882 0.00000 0.00000 0.00045 0.00076 1.13958 X6 -4.83603 0.00000 0.00000 0.00998 0.00989 -4.82614 Y6 -3.16894 0.00000 0.00000 -0.00045 0.00029 -3.16865 Z6 1.18955 -0.00001 0.00000 -0.00138 -0.00163 1.18792 X7 -5.95992 0.00000 0.00000 -0.00327 -0.00294 -5.96285 Y7 0.94134 0.00000 0.00000 -0.00604 -0.00491 0.93642 Z7 0.27206 0.00000 0.00000 -0.00577 -0.00481 0.26725 X8 -7.24747 0.00000 0.00000 0.01018 0.01016 -7.23731 Y8 -0.71300 0.00000 0.00000 -0.01112 -0.00939 -0.72239 Z8 -1.39426 0.00000 0.00000 -0.01094 -0.01032 -1.40458 X9 -5.21127 0.00000 0.00000 -0.00911 -0.00858 -5.21985 Y9 3.38707 0.00000 0.00000 -0.00151 -0.00013 3.38694 Z9 -1.02251 0.00000 0.00000 -0.00044 0.00111 -1.02140 X10 -3.02250 0.00000 0.00000 -0.00463 -0.00427 -3.02676 Y10 3.17851 0.00000 0.00000 0.00960 0.01112 3.18963 Z10 -2.56500 0.00000 0.00000 0.00473 0.00604 -2.55896 X11 0.03943 0.00000 0.00000 -0.01015 -0.00904 0.03038 Y11 7.79655 0.00000 0.00000 0.01468 0.01532 7.81187 Z11 -0.71170 0.00000 0.00000 0.01792 0.02019 -0.69151 X12 2.87991 -0.00003 0.00000 -0.01673 -0.01553 2.86438 Y12 6.13598 0.00001 0.00000 0.01157 0.01094 6.14692 Z12 2.71847 -0.00003 0.00000 0.02195 0.02353 2.74200 X13 1.37241 0.00000 0.00000 -0.01052 -0.00961 1.36280 Y13 5.48551 0.00001 0.00000 0.01397 0.01415 5.49966 Z13 0.38008 0.00000 0.00000 0.01711 0.01865 0.39872 X14 -7.10450 0.00000 0.00000 0.01601 0.01578 -7.08872 Y14 -3.16204 -0.00001 0.00000 -0.01043 -0.00901 -3.17105 Z14 -0.31165 -0.00001 0.00000 -0.01013 -0.01018 -0.32183 X15 -9.34019 0.00003 0.00000 0.01094 0.01080 -9.32940 Y15 -3.64928 -0.00001 0.00000 -0.01927 -0.01803 -3.66731 Z15 1.43308 -0.00004 0.00000 -0.01932 -0.01931 1.41378 X16 -6.89659 0.00000 0.00000 0.03232 0.03167 -6.86492 Y16 -5.08418 0.00000 0.00000 -0.01062 -0.00866 -5.09284 Z16 -2.41997 -0.00001 0.00000 -0.00782 -0.00840 -2.42837 X17 2.51814 0.00000 0.00000 -0.00215 -0.00212 2.51602 Y17 0.92047 0.00000 0.00000 0.02489 0.02589 0.94637 Z17 -3.20318 0.00000 0.00000 0.00300 0.00322 -3.19996 X18 0.90741 0.00000 0.00000 -0.00324 -0.00302 0.90439 Y18 3.49323 0.00000 0.00000 0.03031 0.03191 3.52514 Z18 -4.69463 0.00000 0.00000 0.01390 0.01495 -4.67968 X19 -3.12171 0.00000 0.00000 -0.00600 -0.00556 -3.12727 Y19 -0.21758 0.00000 0.00000 0.00612 0.00615 -0.21143 Z19 3.02692 0.00000 0.00000 0.00182 0.00222 3.02914 X20 -7.16817 0.00000 0.00000 -0.01097 -0.01044 -7.17861 Y20 1.41242 0.00000 0.00000 -0.01257 -0.01173 1.40070 Z20 1.89012 0.00000 0.00000 -0.00978 -0.00859 1.88153 X21 -6.73286 0.00000 0.00000 -0.00813 -0.00764 -6.74050 Y21 4.00212 0.00000 0.00000 -0.00493 -0.00303 3.99908 Z21 -2.26485 0.00000 0.00000 -0.00311 -0.00126 -2.26611 X22 -4.90700 0.00000 0.00000 -0.01786 -0.01703 -4.92403 Y22 4.83310 0.00000 0.00000 -0.00286 -0.00191 4.83120 Z22 0.42236 0.00000 0.00000 0.00265 0.00456 0.42692 X23 -1.29667 -0.00001 0.00000 -0.00863 -0.00732 -1.30399 Y23 8.55055 0.00000 0.00000 0.01545 0.01589 8.56643 Z23 0.66811 0.00001 0.00000 0.01962 0.02222 0.69032 X24 -0.98865 -0.00001 0.00000 -0.01250 -0.01161 -1.00026 Y24 7.31652 0.00000 0.00000 0.01541 0.01664 7.33316 Z24 -2.42972 -0.00001 0.00000 0.01852 0.02076 -2.40896 X25 1.43793 0.00001 0.00000 -0.00932 -0.00807 1.42986 Y25 9.24982 0.00000 0.00000 0.01375 0.01433 9.26414 Z25 -1.14399 0.00000 0.00000 0.01687 0.01941 -1.12458 X26 1.62879 -0.00003 0.00000 -0.02473 -0.02331 1.60548 Y26 6.91524 0.00001 0.00000 -0.00502 -0.00589 6.90935 Z26 4.15982 0.00003 0.00000 0.02568 0.02758 4.18740 X27 4.30083 0.00002 0.00000 -0.02621 -0.02488 4.27595 Y27 7.55338 0.00002 0.00000 0.02484 0.02416 7.57753 Z27 2.24671 -0.00002 0.00000 0.02954 0.03138 2.27809 X28 3.83041 0.00003 0.00000 -0.00430 -0.00325 3.82716 Y28 4.47787 -0.00005 0.00000 0.01321 0.01225 4.49012 Z28 3.48410 0.00003 0.00000 0.01508 0.01613 3.50023 X29 -9.11204 0.00001 0.00000 0.01484 0.01455 -9.09749 Y29 -5.47302 -0.00003 0.00000 -0.01732 -0.01637 -5.48939 Z29 2.37029 0.00001 0.00000 -0.01702 -0.01752 2.35277 X30 -11.09331 -0.00004 0.00000 0.01583 0.01559 -11.07771 Y30 -3.67583 0.00000 0.00000 -0.02804 -0.02630 -3.70213 Z30 0.34540 -0.00003 0.00000 -0.02651 -0.02635 0.31905 X31 -9.46933 0.00000 0.00000 -0.00167 -0.00150 -9.47083 Y31 -2.18527 0.00004 0.00000 -0.01888 -0.01801 -2.20329 Z31 2.88081 0.00004 0.00000 -0.02134 -0.02091 2.85990 X32 -6.73465 0.00000 0.00000 0.03729 0.03647 -6.69818 Y32 -6.98041 0.00000 0.00000 -0.00905 -0.00732 -6.98773 Z32 -1.62286 0.00000 0.00000 -0.00555 -0.00665 -1.62951 X33 -5.22307 0.00000 0.00000 0.03477 0.03407 -5.18900 Y33 -4.66410 0.00000 0.00000 -0.00428 -0.00223 -4.66633 Z33 -3.54119 0.00000 0.00000 -0.00146 -0.00208 -3.54327 X34 -8.58176 0.00000 0.00000 0.03676 0.03601 -8.54576 Y34 -5.01124 0.00000 0.00000 -0.01923 -0.01674 -5.02798 Z34 -3.60914 0.00000 0.00000 -0.01403 -0.01444 -3.62358 X35 -1.63415 0.00001 0.00000 0.01075 0.01045 -1.62371 Y35 -1.96787 -0.00001 0.00000 0.01080 0.01221 -1.95566 Z35 -2.82053 0.00000 0.00000 0.00420 0.00399 -2.81653 X36 3.74061 0.00010 0.00000 0.01673 0.01698 3.75760 Y36 -1.11094 0.00006 0.00000 0.02656 0.02594 -1.08499 Z36 2.25874 -0.00002 0.00000 -0.00588 -0.00631 2.25243 X37 3.48589 0.00000 0.00000 0.02777 0.02828 3.51418 Y37 0.91678 0.00001 0.00000 0.02859 0.02799 0.94477 Z37 2.33490 -0.00001 0.00000 -0.02813 -0.02800 2.30689 X38 1.94519 -0.00013 0.00000 0.00716 0.00734 1.95253 Y38 -2.56391 -0.00004 0.00000 0.04731 0.04661 -2.51729 Z38 3.39359 0.00006 0.00000 0.00879 0.00813 3.40171 X39 -1.54497 0.00000 0.00000 0.00381 0.00387 -1.54110 Y39 -0.57148 0.00001 0.00000 0.01167 0.01251 -0.55897 Z39 -0.72258 0.00001 0.00000 0.00433 0.00450 -0.71808 X40 0.50976 -0.00002 0.00000 0.00861 0.00852 0.51828 Y40 -2.20353 0.00000 0.00000 0.01956 0.02000 -2.18352 Z40 -0.19627 -0.00003 0.00000 0.00716 0.00671 -0.18956 X41 2.05709 0.00000 0.00000 -0.00295 -0.00302 2.05407 Y41 -4.60457 -0.00002 0.00000 0.04735 0.04662 -4.55795 Z41 3.45886 0.00001 0.00000 0.03035 0.02913 3.48799 X42 5.94988 -0.00001 0.00000 0.00659 0.00661 5.95649 Y42 -1.98446 0.00001 0.00000 -0.00041 -0.00093 -1.98539 Z42 0.86737 0.00001 0.00000 -0.00512 -0.00599 0.86138 X43 7.31903 -0.00002 0.00000 -0.00060 -0.00049 7.31854 Y43 -0.21045 0.00000 0.00000 -0.02653 -0.02682 -0.23727 Z43 -0.54142 0.00002 0.00000 -0.04482 -0.04535 -0.58676 X44 6.73847 -0.00003 0.00000 0.00044 0.00015 6.73862 Y44 -4.51155 0.00001 0.00000 -0.00251 -0.00313 -4.51468 Z44 0.86635 0.00001 0.00000 0.02959 0.02797 0.89432 X45 9.41641 0.00001 0.00000 -0.01590 -0.01600 9.40041 Y45 -0.94681 0.00001 0.00000 -0.05528 -0.05545 -1.00226 Z45 -1.93313 0.00000 0.00000 -0.05306 -0.05398 -1.98710 X46 6.69033 -0.00001 0.00000 0.00649 0.00684 6.69717 Y46 1.74190 0.00001 0.00000 -0.02430 -0.02451 1.71739 Z46 -0.56330 0.00000 0.00000 -0.06715 -0.06709 -0.63039 X47 8.83725 0.00002 0.00000 -0.01383 -0.01433 8.82291 Y47 -5.23948 0.00000 0.00000 -0.03085 -0.03135 -5.27083 Z47 -0.52057 -0.00001 0.00000 0.02252 0.02051 -0.50006 X48 5.72447 0.00000 0.00000 0.00752 0.00716 5.73163 Y48 -5.91194 0.00000 0.00000 0.01859 0.01779 -5.89415 Z48 1.96392 0.00000 0.00000 0.06283 0.06093 2.02485 X49 10.17867 -0.00001 0.00000 -0.02332 -0.02374 10.15493 Y49 -3.46168 -0.00002 0.00000 -0.05756 -0.05784 -3.51952 Z49 -1.92481 0.00001 0.00000 -0.01998 -0.02164 -1.94644 X50 10.45552 0.00000 0.00000 -0.02285 -0.02288 10.43264 Y50 0.43942 0.00000 0.00000 -0.07629 -0.07629 0.36313 Z50 -3.02503 0.00000 0.00000 -0.08610 -0.08674 -3.11177 X51 9.43722 0.00000 0.00000 -0.01863 -0.01938 9.41784 Y51 -7.19737 -0.00001 0.00000 -0.03217 -0.03276 -7.23013 Z51 -0.50603 0.00000 0.00000 0.04927 0.04669 -0.45934 X52 11.81885 0.00003 0.00000 -0.03543 -0.03601 11.78284 Y52 -4.04017 -0.00001 0.00000 -0.07985 -0.08005 -4.12022 Z52 -3.00659 -0.00001 0.00000 -0.02669 -0.02865 -3.03524 X53 0.49534 0.00006 0.00000 0.02068 0.02107 0.51641 Y53 -1.68426 -0.00002 0.00000 0.06829 0.06746 -1.61680 Z53 4.53460 -0.00003 0.00000 0.00540 0.00510 4.53970 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.086738 0.001800 NO RMS Displacement 0.023770 0.001200 NO Predicted change in Energy=-2.045907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781013 1.413960 -1.375508 2 8 0 1.582571 2.289251 -0.593359 3 6 0 -0.466797 1.164763 -0.517671 4 8 0 -0.201464 1.847473 0.679490 5 6 0 -1.981072 -0.408669 0.736116 6 8 0 -2.546134 -1.696121 0.748945 7 6 0 -3.143522 0.482566 0.285700 8 8 0 -3.821271 -0.384323 -0.607173 9 6 0 -2.748481 1.785586 -0.383078 10 8 0 -1.589444 1.687204 -1.199600 11 6 0 0.035347 4.118978 -0.188099 12 6 0 1.535851 3.215394 1.617061 13 6 0 0.738571 2.887796 0.374744 14 6 0 -3.744672 -1.686259 -0.048073 15 6 0 -4.929552 -1.955932 0.869397 16 6 0 -3.630249 -2.691635 -1.173688 17 1 0 1.340466 0.497235 -1.555942 18 1 0 0.489491 1.871974 -2.323156 19 1 0 -1.642110 -0.143635 1.738365 20 1 0 -3.784999 0.720627 1.143500 21 1 0 -3.553461 2.118269 -1.037026 22 1 0 -2.589039 2.541348 0.391138 23 1 0 -0.668742 4.512086 0.548427 24 1 0 -0.512016 3.876504 -1.098709 25 1 0 0.777287 4.888214 -0.410284 26 1 0 0.871760 3.612222 2.387203 27 1 0 2.284144 3.973330 1.378424 28 1 0 2.043980 2.333323 2.008200 29 1 0 -4.808231 -2.925609 1.355871 30 1 0 -5.855655 -1.966156 0.291383 31 1 0 -5.001475 -1.189179 1.642922 32 1 0 -3.543614 -3.698979 -0.761723 33 1 0 -2.743795 -2.461683 -1.762636 34 1 0 -4.520605 -2.648632 -1.804375 35 8 0 -0.853313 -1.035621 -1.365867 36 6 0 1.999519 -0.609658 1.316770 37 1 0 1.873164 0.464364 1.357156 38 6 0 1.043558 -1.371860 1.918388 39 6 0 -0.806225 -0.308419 -0.247726 40 8 0 0.282049 -1.173438 0.021134 41 1 0 1.094931 -2.452269 1.952531 42 6 0 3.160910 -1.080904 0.573831 43 6 0 3.882569 -0.149390 -0.183789 44 6 0 3.571812 -2.420377 0.576451 45 6 0 4.982188 -0.548799 -0.930786 46 1 0 3.556047 0.885890 -0.195414 47 6 0 4.672729 -2.815143 -0.167343 48 1 0 3.038220 -3.155461 1.167779 49 6 0 5.378500 -1.881913 -0.923992 50 1 0 5.529123 0.178775 -1.519112 51 1 0 4.985250 -3.852831 -0.157262 52 1 0 6.238346 -2.195595 -1.504840 53 1 0 0.285597 -0.900045 2.526784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2941453 0.1485013 0.1131079 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 2828.4597908668 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 = 2828.4096677963 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= 1.69D-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 0.001492 -0.000007 -0.001642 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= 32670000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3261 352. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2180 248. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286510 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000606 -0.000004431 0.000021019 2 8 -0.000017974 0.000005372 0.000039503 3 6 0.000001178 -0.000012686 -0.000004849 4 8 -0.000020182 -0.000028670 -0.000021637 5 6 0.000055761 -0.000019822 -0.000022154 6 8 0.000058058 -0.000054381 0.000067874 7 6 0.000005305 0.000050754 -0.000017409 8 8 -0.000079595 0.000041690 -0.000082981 9 6 -0.000012351 -0.000018396 0.000015243 10 8 0.000044744 -0.000002971 -0.000003638 11 6 -0.000091974 0.000012718 -0.000013497 12 6 0.000202173 -0.000102239 0.000312532 13 6 -0.000007161 -0.000084749 0.000006719 14 6 -0.000023287 0.000014129 0.000027075 15 6 0.000061182 0.000005044 -0.000038830 16 6 0.000050314 -0.000015062 -0.000047525 17 1 -0.000012929 0.000002784 -0.000000315 18 1 -0.000000100 0.000000962 -0.000007191 19 1 0.000023608 -0.000001648 0.000030099 20 1 -0.000017427 0.000018257 0.000034130 21 1 -0.000039373 0.000014729 -0.000022239 22 1 0.000000066 0.000022539 0.000031882 23 1 0.000083709 -0.000055956 -0.000105427 24 1 0.000093146 0.000023259 0.000131603 25 1 -0.000050428 -0.000009439 -0.000000990 26 1 0.000274268 -0.000108157 -0.000293926 27 1 -0.000171677 -0.000202407 0.000152978 28 1 -0.000316450 0.000477609 -0.000226739 29 1 0.000036561 -0.000101210 0.000045121 30 1 -0.000100471 0.000015865 -0.000078715 31 1 -0.000020647 0.000105769 0.000126058 32 1 0.000014659 -0.000058605 0.000018857 33 1 0.000038293 -0.000005452 -0.000038342 34 1 -0.000085816 0.000016845 -0.000073444 35 8 -0.000091181 0.000119202 0.000012148 36 6 -0.000289829 -0.000433717 -0.000033226 37 1 0.000044723 0.000017971 0.000010861 38 6 0.001274091 -0.000069370 -0.000463065 39 6 -0.000014742 -0.000092628 -0.000136232 40 8 0.000081967 0.000027022 0.000234505 41 1 -0.000058832 0.000076805 -0.000037909 42 6 -0.000060816 -0.000047385 -0.000007813 43 6 0.000065700 -0.000081995 0.000011024 44 6 0.000047459 0.000059432 -0.000031147 45 6 -0.000121105 0.000000481 0.000049803 46 1 0.000014162 -0.000054435 0.000013950 47 6 -0.000078723 0.000104788 -0.000013808 48 1 0.000013946 0.000075226 -0.000067780 49 6 0.000002271 -0.000008257 0.000058015 50 1 -0.000029363 -0.000056137 0.000090145 51 1 -0.000003984 0.000086201 -0.000004300 52 1 -0.000063011 0.000025621 0.000049839 53 1 -0.000707306 0.000309128 0.000304143 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274091 RMS 0.000159225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 36 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 11 12 13 14 15 16 18 19 20 21 22 23 27 28 29 30 31 32 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12362 0.00000 0.00017 0.00032 0.00067 Eigenvalues --- 0.00088 0.00111 0.00162 0.00165 0.00189 Eigenvalues --- 0.00196 0.00253 0.00278 0.00306 0.00382 Eigenvalues --- 0.00456 0.00572 0.00607 0.00658 0.00838 Eigenvalues --- 0.00849 0.00911 0.01203 0.01465 0.01503 Eigenvalues --- 0.01523 0.01894 0.01922 0.02155 0.02590 Eigenvalues --- 0.02648 0.02990 0.03070 0.03280 0.03437 Eigenvalues --- 0.03497 0.03768 0.03966 0.04352 0.04616 Eigenvalues --- 0.04687 0.05090 0.05108 0.05297 0.05458 Eigenvalues --- 0.05496 0.05623 0.05815 0.05904 0.05956 Eigenvalues --- 0.06242 0.06511 0.06565 0.06749 0.06975 Eigenvalues --- 0.07289 0.07547 0.07819 0.08162 0.08670 Eigenvalues --- 0.08892 0.09360 0.09635 0.09800 0.10261 Eigenvalues --- 0.10350 0.10515 0.10602 0.10709 0.11142 Eigenvalues --- 0.11482 0.11811 0.11978 0.12448 0.12764 Eigenvalues --- 0.13101 0.13310 0.13763 0.14719 0.14969 Eigenvalues --- 0.15663 0.16494 0.17802 0.18469 0.18533 Eigenvalues --- 0.19418 0.19737 0.20735 0.20761 0.21153 Eigenvalues --- 0.21963 0.22386 0.23103 0.23520 0.24401 Eigenvalues --- 0.24814 0.26219 0.26863 0.30790 0.32647 Eigenvalues --- 0.33173 0.36522 0.37690 0.37955 0.42010 Eigenvalues --- 0.43988 0.45691 0.45929 0.49142 0.49726 Eigenvalues --- 0.50202 0.53128 0.55253 0.56896 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63406 0.66657 Eigenvalues --- 0.68512 0.69092 0.72261 0.74558 0.75785 Eigenvalues --- 0.76205 0.78575 0.78844 0.79213 0.80697 Eigenvalues --- 0.80972 0.83278 0.83835 0.84696 0.85134 Eigenvalues --- 0.85416 0.85808 0.86852 0.87624 0.88603 Eigenvalues --- 0.89596 0.90117 0.91450 0.93386 0.94074 Eigenvalues --- 1.00755 1.02754 1.04075 1.10784 1.14103 Eigenvalues --- 1.28845 1.30678 1.33365 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71882 0.41056 -0.23392 -0.22794 -0.22121 Z38 Y39 Z35 Y35 Y40 1 -0.21311 -0.14515 -0.13277 0.12864 0.12745 RFO step: Lambda0=7.242297691D-08 Lambda=-1.78973460D-05. Linear search not attempted -- option 19 set. TrRot= 0.000014 -0.000381 0.000249 -0.517769 0.000094 0.517821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45441 0.00000 0.00000 0.00200 0.00165 1.45606 Y1 2.67986 0.00000 0.00000 -0.00456 -0.00473 2.67513 Z1 -2.87898 0.00002 0.00000 0.00455 0.00480 -2.87418 X2 2.96312 -0.00002 0.00000 0.00164 0.00132 2.96444 Y2 4.35286 0.00001 0.00000 -0.00752 -0.00769 4.34518 Z2 -1.41618 0.00004 0.00000 0.00834 0.00855 -1.40764 X3 -0.90509 0.00000 0.00000 -0.00097 -0.00117 -0.90626 Y3 2.22082 -0.00001 0.00000 -0.00295 -0.00332 2.21750 Z3 -1.25665 0.00000 0.00000 0.00097 0.00139 -1.25526 X4 -0.41011 -0.00002 0.00000 -0.00460 -0.00469 -0.41480 Y4 3.53595 -0.00003 0.00000 -0.00107 -0.00152 3.53442 Z4 0.99264 -0.00002 0.00000 0.00060 0.00105 0.99369 X5 -3.76373 0.00006 0.00000 -0.00162 -0.00148 -3.76521 Y5 -0.73372 -0.00002 0.00000 -0.00153 -0.00215 -0.73588 Z5 1.13958 -0.00002 0.00000 0.00137 0.00189 1.14148 X6 -4.82614 0.00006 0.00000 -0.00260 -0.00232 -4.82847 Y6 -3.16865 -0.00005 0.00000 -0.00127 -0.00196 -3.17061 Z6 1.18792 0.00007 0.00000 0.00044 0.00094 1.18886 X7 -5.96285 0.00001 0.00000 -0.00083 -0.00084 -5.96370 Y7 0.93642 0.00005 0.00000 0.00028 -0.00042 0.93601 Z7 0.26725 -0.00002 0.00000 0.00077 0.00155 0.26879 X8 -7.23731 -0.00008 0.00000 -0.00317 -0.00323 -7.24054 Y8 -0.72239 0.00004 0.00000 0.00078 0.00009 -0.72231 Z8 -1.40458 -0.00008 0.00000 0.00186 0.00267 -1.40191 X9 -5.21985 -0.00001 0.00000 0.00001 -0.00024 -5.22009 Y9 3.38694 -0.00002 0.00000 -0.00134 -0.00194 3.38499 Z9 -1.02140 0.00002 0.00000 -0.00214 -0.00131 -1.02271 X10 -3.02676 0.00004 0.00000 0.00036 0.00000 -3.02676 Y10 3.18963 0.00000 0.00000 -0.00415 -0.00457 3.18506 Z10 -2.55896 0.00000 0.00000 -0.00179 -0.00115 -2.56011 X11 0.03038 -0.00009 0.00000 0.00192 0.00147 0.03186 Y11 7.81187 0.00001 0.00000 -0.00478 -0.00513 7.80675 Z11 -0.69151 -0.00001 0.00000 -0.00722 -0.00661 -0.69812 X12 2.86438 0.00020 0.00000 -0.00845 -0.00853 2.85585 Y12 6.14692 -0.00010 0.00000 0.00115 0.00079 6.14771 Z12 2.74200 0.00031 0.00000 0.00395 0.00425 2.74626 X13 1.36280 -0.00001 0.00000 -0.00231 -0.00255 1.36026 Y13 5.49966 -0.00008 0.00000 -0.00287 -0.00320 5.49646 Z13 0.39872 0.00001 0.00000 0.00148 0.00187 0.40060 X14 -7.08872 -0.00002 0.00000 -0.00323 -0.00308 -7.09180 Y14 -3.17105 0.00001 0.00000 0.00027 -0.00046 -3.17151 Z14 -0.32183 0.00003 0.00000 0.00105 0.00173 -0.32010 X15 -9.32940 0.00006 0.00000 -0.00236 -0.00204 -9.33144 Y15 -3.66731 0.00001 0.00000 0.00035 -0.00058 -3.66789 Z15 1.41378 -0.00004 0.00000 0.00234 0.00318 1.41696 X16 -6.86492 0.00005 0.00000 -0.00495 -0.00487 -6.86979 Y16 -5.09284 -0.00002 0.00000 0.00143 0.00081 -5.09203 Z16 -2.42837 -0.00005 0.00000 -0.00091 -0.00034 -2.42871 X17 2.51602 -0.00001 0.00000 0.00061 0.00032 2.51633 Y17 0.94637 0.00000 0.00000 -0.00539 -0.00550 0.94087 Z17 -3.19996 0.00000 0.00000 0.00488 0.00497 -3.19499 X18 0.90439 0.00000 0.00000 0.00571 0.00516 0.90955 Y18 3.52514 0.00000 0.00000 -0.00263 -0.00274 3.52239 Z18 -4.67968 -0.00001 0.00000 0.00429 0.00462 -4.67506 X19 -3.12727 0.00002 0.00000 -0.00198 -0.00170 -3.12898 Y19 -0.21143 0.00000 0.00000 -0.00240 -0.00308 -0.21451 Z19 3.02914 0.00003 0.00000 0.00188 0.00238 3.03151 X20 -7.17861 -0.00002 0.00000 0.00018 0.00027 -7.17834 Y20 1.40070 0.00002 0.00000 0.00252 0.00168 1.40237 Z20 1.88153 0.00003 0.00000 0.00104 0.00194 1.88347 X21 -6.74050 -0.00004 0.00000 0.00003 -0.00035 -6.74085 Y21 3.99908 0.00001 0.00000 -0.00278 -0.00340 3.99568 Z21 -2.26611 -0.00002 0.00000 -0.00319 -0.00221 -2.26832 X22 -4.92403 0.00000 0.00000 0.00022 0.00002 -4.92401 Y22 4.83120 0.00002 0.00000 0.00063 -0.00002 4.83117 Z22 0.42692 0.00003 0.00000 -0.00399 -0.00312 0.42380 X23 -1.30399 0.00008 0.00000 -0.00704 -0.00741 -1.31140 Y23 8.56643 -0.00006 0.00000 -0.00613 -0.00661 8.55982 Z23 0.69032 -0.00011 0.00000 -0.01610 -0.01535 0.67498 X24 -1.00026 0.00009 0.00000 0.01296 0.01240 -0.98786 Y24 7.33316 0.00002 0.00000 -0.00651 -0.00683 7.32633 Z24 -2.40896 0.00013 0.00000 -0.01256 -0.01189 -2.42086 X25 1.42986 -0.00005 0.00000 0.00226 0.00170 1.43156 Y25 9.26414 -0.00001 0.00000 -0.00304 -0.00329 9.26085 Z25 -1.12458 0.00000 0.00000 0.00041 0.00098 -1.12360 X26 1.60548 0.00027 0.00000 -0.00627 -0.00627 1.59920 Y26 6.90935 -0.00011 0.00000 0.02844 0.02795 6.93730 Z26 4.18740 -0.00029 0.00000 -0.01123 -0.01079 4.17661 X27 4.27595 -0.00017 0.00000 0.01027 0.01008 4.28603 Y27 7.57753 -0.00020 0.00000 -0.02018 -0.02045 7.55709 Z27 2.27809 0.00015 0.00000 0.00101 0.00126 2.27935 X28 3.82716 -0.00032 0.00000 -0.03455 -0.03448 3.79268 Y28 4.49012 0.00048 0.00000 -0.00174 -0.00209 4.48803 Z28 3.50023 -0.00023 0.00000 0.02350 0.02365 3.52389 X29 -9.09749 0.00004 0.00000 -0.00332 -0.00283 -9.10031 Y29 -5.48939 -0.00010 0.00000 -0.00201 -0.00297 -5.49236 Z29 2.35277 0.00005 0.00000 -0.00094 -0.00020 2.35258 X30 -11.07771 -0.00010 0.00000 -0.00373 -0.00350 -11.08121 Y30 -3.70213 0.00002 0.00000 0.00470 0.00374 -3.69839 Z30 0.31905 -0.00008 0.00000 0.00348 0.00447 0.32352 X31 -9.47083 -0.00002 0.00000 0.00088 0.00124 -9.46959 Y31 -2.20329 0.00011 0.00000 -0.00162 -0.00262 -2.20591 Z31 2.85990 0.00013 0.00000 0.00560 0.00652 2.86642 X32 -6.69818 0.00001 0.00000 -0.00593 -0.00569 -6.70387 Y32 -6.98773 -0.00006 0.00000 0.00028 -0.00037 -6.98810 Z32 -1.62951 0.00002 0.00000 -0.00278 -0.00231 -1.63182 X33 -5.18900 0.00004 0.00000 -0.00492 -0.00495 -5.19395 Y33 -4.66633 -0.00001 0.00000 0.00114 0.00066 -4.66568 Z33 -3.54327 -0.00004 0.00000 -0.00120 -0.00075 -3.54401 X34 -8.54576 -0.00009 0.00000 -0.00545 -0.00547 -8.55123 Y34 -5.02798 0.00002 0.00000 0.00411 0.00346 -5.02452 Z34 -3.62358 -0.00007 0.00000 -0.00070 0.00001 -3.62357 X35 -1.62371 -0.00009 0.00000 0.00000 -0.00012 -1.62382 Y35 -1.95566 0.00012 0.00000 -0.00443 -0.00476 -1.96042 Z35 -2.81653 0.00001 0.00000 0.00442 0.00471 -2.81182 X36 3.75760 -0.00029 0.00000 0.00419 0.00444 3.76204 Y36 -1.08499 -0.00043 0.00000 0.00560 0.00530 -1.07969 Z36 2.25243 -0.00003 0.00000 -0.00685 -0.00696 2.24547 X37 3.51418 0.00004 0.00000 0.00632 0.00648 3.52065 Y37 0.94477 0.00002 0.00000 0.00596 0.00566 0.95042 Z37 2.30689 0.00001 0.00000 -0.01423 -0.01422 2.29267 X38 1.95253 0.00127 0.00000 0.01055 0.01098 1.96351 Y38 -2.51729 -0.00007 0.00000 0.01161 0.01118 -2.50612 Z38 3.40171 -0.00046 0.00000 0.00638 0.00636 3.40807 X39 -1.54110 -0.00001 0.00000 -0.00084 -0.00086 -1.54196 Y39 -0.55897 -0.00009 0.00000 -0.00245 -0.00287 -0.56184 Z39 -0.71808 -0.00014 0.00000 0.00254 0.00289 -0.71520 X40 0.51828 0.00008 0.00000 0.00007 0.00018 0.51846 Y40 -2.18352 0.00003 0.00000 -0.00084 -0.00119 -2.18471 Z40 -0.18956 0.00023 0.00000 0.00523 0.00534 -0.18422 X41 2.05407 -0.00006 0.00000 0.00894 0.00947 2.06354 Y41 -4.55795 0.00008 0.00000 0.01218 0.01174 -4.54621 Z41 3.48799 -0.00004 0.00000 0.01484 0.01471 3.50270 X42 5.95649 -0.00006 0.00000 0.00149 0.00167 5.95816 Y42 -1.98539 -0.00005 0.00000 0.00189 0.00178 -1.98361 Z42 0.86138 -0.00001 0.00000 -0.00708 -0.00741 0.85396 X43 7.31854 0.00007 0.00000 0.01213 0.01211 7.33065 Y43 -0.23727 -0.00008 0.00000 0.00383 0.00385 -0.23342 Z43 -0.58676 0.00001 0.00000 0.00612 0.00576 -0.58100 X44 6.73862 0.00005 0.00000 -0.00904 -0.00873 6.72989 Y44 -4.51468 0.00006 0.00000 -0.00089 -0.00096 -4.51565 Z44 0.89432 -0.00003 0.00000 -0.01842 -0.01893 0.87539 X45 9.40041 -0.00012 0.00000 0.01455 0.01446 9.41487 Y45 -1.00226 0.00000 0.00000 0.00397 0.00417 -0.99810 Z45 -1.98710 0.00005 0.00000 0.01065 0.01008 -1.97702 X46 6.69717 0.00001 0.00000 0.01852 0.01840 6.71557 Y46 1.71739 -0.00005 0.00000 0.00579 0.00578 1.72317 Z46 -0.63039 0.00001 0.00000 0.01346 0.01324 -0.61715 X47 8.82291 -0.00008 0.00000 -0.00725 -0.00701 8.81591 Y47 -5.27083 0.00010 0.00000 -0.00109 -0.00099 -5.27182 Z47 -0.50006 -0.00001 0.00000 -0.01481 -0.01553 -0.51559 X48 5.73163 0.00001 0.00000 -0.01935 -0.01887 5.71276 Y48 -5.89415 0.00008 0.00000 -0.00313 -0.00331 -5.89746 Z48 2.02485 -0.00007 0.00000 -0.03106 -0.03155 1.99330 X49 10.15493 0.00000 0.00000 0.00550 0.00554 10.16047 Y49 -3.51952 -0.00001 0.00000 0.00144 0.00167 -3.51785 Z49 -1.94644 0.00006 0.00000 0.00076 0.00002 -1.94642 X50 10.43264 -0.00003 0.00000 0.02432 0.02406 10.45670 Y50 0.36313 -0.00006 0.00000 0.00609 0.00639 0.36952 Z50 -3.11177 0.00009 0.00000 0.02293 0.02234 -3.08943 X51 9.41784 0.00000 0.00000 -0.01481 -0.01447 9.40337 Y51 -7.23013 0.00009 0.00000 -0.00327 -0.00315 -7.23328 Z51 -0.45934 0.00000 0.00000 -0.02360 -0.02446 -0.48380 X52 11.78284 -0.00006 0.00000 0.00766 0.00764 11.79048 Y52 -4.12022 0.00003 0.00000 0.00123 0.00160 -4.11862 Z52 -3.03524 0.00005 0.00000 0.00460 0.00370 -3.03154 X53 0.51641 -0.00071 0.00000 0.00622 0.00669 0.52310 Y53 -1.61680 0.00031 0.00000 0.01715 0.01658 -1.60022 Z53 4.53970 0.00030 0.00000 0.00112 0.00125 4.54095 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.034483 0.001800 NO RMS Displacement 0.008537 0.001200 NO Predicted change in Energy=-8.988154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782857 1.410350 -1.374185 2 8 0 1.584314 2.284419 -0.590551 3 6 0 -0.466809 1.163097 -0.518330 4 8 0 -0.203462 1.847675 0.678168 5 6 0 -1.982221 -0.408108 0.736567 6 8 0 -2.548206 -1.695231 0.749793 7 6 0 -3.143861 0.484094 0.284857 8 8 0 -3.822908 -0.383031 -0.606907 9 6 0 -2.747812 1.785612 -0.386410 10 8 0 -1.588431 1.684727 -1.202408 11 6 0 0.037709 4.116486 -0.195328 12 6 0 1.532027 3.216960 1.616852 13 6 0 0.738181 2.886503 0.373272 14 6 0 -3.746885 -1.684811 -0.047186 15 6 0 -4.931605 -1.953350 0.870901 16 6 0 -3.633421 -2.690490 -1.173008 17 1 0 1.341326 0.492863 -1.553586 18 1 0 0.493669 1.868719 -2.322397 19 1 0 -1.643600 -0.142848 1.738952 20 1 0 -3.784929 0.724216 1.142470 21 1 0 -3.552523 2.117274 -1.041375 22 1 0 -2.588202 2.542993 0.386273 23 1 0 -0.671179 4.509742 0.536017 24 1 0 -0.503677 3.872559 -1.108721 25 1 0 0.780129 4.886195 -0.413900 26 1 0 0.869058 3.629122 2.378629 27 1 0 2.290492 3.963170 1.376111 28 1 0 2.025983 2.333441 2.019162 29 1 0 -4.811216 -2.923907 1.356426 30 1 0 -5.858293 -1.961440 0.293302 31 1 0 -5.001754 -1.187022 1.645510 32 1 0 -3.547722 -3.698130 -0.761215 33 1 0 -2.746739 -2.461437 -1.762082 34 1 0 -4.523873 -2.646289 -1.803812 35 8 0 -0.853304 -1.038637 -1.363052 36 6 0 2.001251 -0.606087 1.314008 37 1 0 1.876348 0.468237 1.349606 38 6 0 1.048291 -1.364402 1.923033 39 6 0 -0.806694 -0.309503 -0.246464 40 8 0 0.281727 -1.173817 0.024775 41 1 0 1.098467 -2.444542 1.962522 42 6 0 3.161232 -1.080242 0.571576 43 6 0 3.889007 -0.148617 -0.179620 44 6 0 3.566128 -2.421241 0.569355 45 6 0 4.989966 -0.548914 -0.923644 46 1 0 3.566206 0.887747 -0.188257 47 6 0 4.668049 -2.817071 -0.171960 48 1 0 3.026699 -3.156796 1.154444 49 6 0 5.381055 -1.883424 -0.920935 50 1 0 5.542446 0.179064 -1.505917 51 1 0 4.976229 -3.855948 -0.165637 52 1 0 6.242085 -2.197970 -1.499301 53 1 0 0.288046 -0.888904 2.528120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2944115 0.1484134 0.1130787 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 2828.5288859639 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 = 2828.4787608774 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= 1.69D-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 0.000377 0.000089 0.000137 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= 32610627. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 3255 343. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 3283 371. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287261 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.000000739 -0.000000346 0.000009183 2 8 0.000019062 -0.000022020 -0.000014721 3 6 -0.000001140 0.000007015 0.000006496 4 8 0.000001944 0.000004874 0.000012417 5 6 -0.000011679 0.000004633 0.000013161 6 8 -0.000009033 0.000022497 -0.000018064 7 6 -0.000003870 -0.000016117 0.000000345 8 8 0.000016938 -0.000015508 0.000018098 9 6 0.000002118 0.000012787 -0.000002143 10 8 -0.000011457 0.000006729 0.000003863 11 6 0.000033910 0.000003748 -0.000000262 12 6 -0.000070944 0.000039525 -0.000121476 13 6 0.000002552 0.000022423 0.000004855 14 6 0.000003403 0.000001294 -0.000013676 15 6 -0.000033529 -0.000002785 0.000029195 16 6 -0.000019794 -0.000005449 0.000018949 17 1 -0.000000148 -0.000000582 -0.000001587 18 1 -0.000001026 0.000003882 -0.000003695 19 1 -0.000009164 -0.000004437 -0.000010574 20 1 -0.000000492 -0.000003703 -0.000005057 21 1 0.000021012 -0.000008097 0.000012432 22 1 -0.000002004 -0.000016177 -0.000018741 23 1 -0.000039030 0.000021609 0.000042119 24 1 -0.000032412 -0.000009919 -0.000052684 25 1 0.000015204 0.000000521 0.000001778 26 1 -0.000112875 0.000052722 0.000119382 27 1 0.000060629 0.000063790 -0.000055531 28 1 0.000116936 -0.000188155 0.000096219 29 1 -0.000016554 0.000047837 -0.000022570 30 1 0.000034067 -0.000006970 0.000027674 31 1 0.000002882 -0.000045809 -0.000051118 32 1 -0.000007580 0.000026926 -0.000010478 33 1 0.000006123 0.000003902 -0.000002012 34 1 0.000011666 -0.000003885 0.000010285 35 8 0.000026589 -0.000035927 -0.000018397 36 6 0.000138004 0.000130640 -0.000034395 37 1 -0.000013266 0.000033748 -0.000026746 38 6 -0.000348033 -0.000050187 0.000162001 39 6 -0.000003789 0.000038912 0.000045181 40 8 -0.000018650 -0.000022902 -0.000070776 41 1 0.000011730 -0.000023654 0.000016333 42 6 0.000031221 0.000006767 -0.000017143 43 6 -0.000000050 0.000028810 -0.000004448 44 6 0.000007190 -0.000013359 0.000000256 45 6 0.000020715 -0.000000196 -0.000004154 46 1 0.000006016 0.000002730 0.000007861 47 6 0.000008165 -0.000029183 0.000001001 48 1 -0.000009451 -0.000021048 0.000006279 49 6 0.000019205 0.000011930 -0.000011653 50 1 0.000018813 0.000020724 -0.000009891 51 1 0.000002321 -0.000013645 -0.000003086 52 1 0.000011149 0.000000531 -0.000003353 53 1 0.000125666 -0.000061445 -0.000056930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348033 RMS 0.000048929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 37 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 11 12 13 14 15 16 18 19 20 21 22 23 27 28 29 30 31 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12364 -0.00001 0.00027 0.00046 0.00066 Eigenvalues --- 0.00086 0.00112 0.00163 0.00178 0.00190 Eigenvalues --- 0.00195 0.00256 0.00278 0.00307 0.00380 Eigenvalues --- 0.00456 0.00572 0.00607 0.00659 0.00838 Eigenvalues --- 0.00849 0.00910 0.01203 0.01465 0.01503 Eigenvalues --- 0.01523 0.01895 0.01922 0.02161 0.02591 Eigenvalues --- 0.02648 0.02993 0.03072 0.03281 0.03442 Eigenvalues --- 0.03497 0.03769 0.03967 0.04353 0.04617 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05815 0.05904 0.05956 Eigenvalues --- 0.06242 0.06511 0.06565 0.06749 0.06975 Eigenvalues --- 0.07289 0.07547 0.07819 0.08163 0.08670 Eigenvalues --- 0.08892 0.09360 0.09635 0.09800 0.10261 Eigenvalues --- 0.10352 0.10515 0.10602 0.10709 0.11143 Eigenvalues --- 0.11482 0.11811 0.11978 0.12452 0.12770 Eigenvalues --- 0.13101 0.13312 0.13764 0.14719 0.14971 Eigenvalues --- 0.15663 0.16503 0.17803 0.18469 0.18536 Eigenvalues --- 0.19421 0.19738 0.20735 0.20761 0.21154 Eigenvalues --- 0.21966 0.22388 0.23104 0.23520 0.24403 Eigenvalues --- 0.24814 0.26221 0.26863 0.30791 0.32652 Eigenvalues --- 0.33174 0.36522 0.37691 0.37956 0.42009 Eigenvalues --- 0.43989 0.45691 0.45933 0.49142 0.49730 Eigenvalues --- 0.50204 0.53129 0.55253 0.56896 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63408 0.66657 Eigenvalues --- 0.68512 0.69092 0.72262 0.74558 0.75785 Eigenvalues --- 0.76205 0.78573 0.78841 0.79214 0.80697 Eigenvalues --- 0.80971 0.83280 0.83835 0.84697 0.85136 Eigenvalues --- 0.85416 0.85807 0.86852 0.87625 0.88603 Eigenvalues --- 0.89596 0.90117 0.91451 0.93386 0.94078 Eigenvalues --- 1.00758 1.02754 1.04078 1.10784 1.14103 Eigenvalues --- 1.28851 1.30679 1.33375 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71863 0.41044 -0.23393 -0.22809 -0.22139 Z38 Y39 Z35 Y35 Y40 1 -0.21343 -0.14515 -0.13290 0.12865 0.12742 RFO step: Lambda0=7.818019565D-09 Lambda=-1.49158227D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.068 TrRot= 0.000220 -0.000122 0.000340 -1.045846 0.000411 1.045798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45606 0.00000 0.00000 0.00024 0.00000 1.45606 Y1 2.67513 0.00000 0.00000 0.01676 0.01758 2.69271 Z1 -2.87418 0.00001 0.00000 0.01773 0.01872 -2.85545 X2 2.96444 0.00002 0.00000 -0.00353 -0.00338 2.96106 Y2 4.34518 -0.00002 0.00000 0.00731 0.00753 4.35271 Z2 -1.40764 -0.00001 0.00000 0.03246 0.03374 -1.37390 X3 -0.90626 0.00000 0.00000 -0.00570 -0.00563 -0.91190 Y3 2.21750 0.00001 0.00000 0.00959 0.00996 2.22746 Z3 -1.25526 0.00001 0.00000 0.00760 0.00891 -1.24634 X4 -0.41480 0.00000 0.00000 -0.01853 -0.01793 -0.43273 Y4 3.53442 0.00000 0.00000 0.00970 0.00924 3.54366 Z4 0.99369 0.00001 0.00000 0.01064 0.01233 1.00602 X5 -3.76521 -0.00001 0.00000 -0.00205 -0.00163 -3.76684 Y5 -0.73588 0.00000 0.00000 0.00253 0.00219 -0.73369 Z5 1.14148 0.00001 0.00000 0.00190 0.00276 1.14423 X6 -4.82847 -0.00001 0.00000 0.00510 0.00541 -4.82305 Y6 -3.17061 0.00002 0.00000 -0.00053 -0.00084 -3.17146 Z6 1.18886 -0.00002 0.00000 0.00159 0.00179 1.19065 X7 -5.96370 0.00000 0.00000 -0.00468 -0.00436 -5.96806 Y7 0.93601 -0.00002 0.00000 -0.00551 -0.00543 0.93058 Z7 0.26879 0.00000 0.00000 -0.00711 -0.00521 0.26359 X8 -7.24054 0.00002 0.00000 0.00629 0.00618 -7.23436 Y8 -0.72231 -0.00002 0.00000 -0.01158 -0.01085 -0.73315 Z8 -1.40191 0.00002 0.00000 -0.00940 -0.00783 -1.40974 X9 -5.22009 0.00000 0.00000 -0.00935 -0.00917 -5.22926 Y9 3.38499 0.00001 0.00000 -0.00406 -0.00356 3.38143 Z9 -1.02271 0.00000 0.00000 -0.00739 -0.00477 -1.02747 X10 -3.02676 -0.00001 0.00000 -0.00326 -0.00341 -3.03017 Y10 3.18506 0.00001 0.00000 0.00354 0.00447 3.18953 Z10 -2.56011 0.00000 0.00000 0.00019 0.00229 -2.55782 X11 0.03186 0.00003 0.00000 -0.00832 -0.00786 0.02399 Y11 7.80675 0.00000 0.00000 0.00833 0.00845 7.81520 Z11 -0.69812 0.00000 0.00000 0.01013 0.01325 -0.68487 X12 2.85585 -0.00007 0.00000 -0.03130 -0.03021 2.82564 Y12 6.14771 0.00004 0.00000 0.01157 0.01032 6.15803 Z12 2.74626 -0.00012 0.00000 0.03068 0.03263 2.77889 X13 1.36026 0.00000 0.00000 -0.01521 -0.01464 1.34562 Y13 5.49646 0.00002 0.00000 0.00959 0.00925 5.50571 Z13 0.40060 0.00000 0.00000 0.02106 0.02308 0.42368 X14 -7.09180 0.00000 0.00000 0.01066 0.01066 -7.08114 Y14 -3.17151 0.00000 0.00000 -0.00994 -0.00961 -3.18111 Z14 -0.32010 -0.00001 0.00000 -0.00652 -0.00585 -0.32595 X15 -9.33144 -0.00003 0.00000 0.00591 0.00624 -9.32519 Y15 -3.66789 0.00000 0.00000 -0.01576 -0.01593 -3.68382 Z15 1.41696 0.00003 0.00000 -0.01437 -0.01342 1.40354 X16 -6.86979 -0.00002 0.00000 0.02460 0.02407 -6.84572 Y16 -5.09203 -0.00001 0.00000 -0.01150 -0.01043 -5.10246 Z16 -2.42871 0.00002 0.00000 -0.00351 -0.00358 -2.43229 X17 2.51633 0.00000 0.00000 0.00012 -0.00027 2.51607 Y17 0.94087 0.00000 0.00000 0.01805 0.01893 0.95981 Z17 -3.19499 0.00000 0.00000 0.01116 0.01132 -3.18367 X18 0.90955 0.00000 0.00000 0.00659 0.00602 0.91557 Y18 3.52239 0.00000 0.00000 0.02732 0.02881 3.55121 Z18 -4.67506 0.00000 0.00000 0.02072 0.02213 -4.65293 X19 -3.12898 -0.00001 0.00000 -0.00946 -0.00863 -3.13760 Y19 -0.21451 0.00000 0.00000 0.00598 0.00493 -0.20957 Z19 3.03151 -0.00001 0.00000 0.00325 0.00416 3.03568 X20 -7.17834 0.00000 0.00000 -0.01150 -0.01083 -7.18916 Y20 1.40237 0.00000 0.00000 -0.00789 -0.00833 1.39405 Z20 1.88347 -0.00001 0.00000 -0.01162 -0.00930 1.87417 X21 -6.74085 0.00002 0.00000 -0.00745 -0.00751 -6.74836 Y21 3.99568 -0.00001 0.00000 -0.01143 -0.01042 3.98526 Z21 -2.26832 0.00001 0.00000 -0.01308 -0.00994 -2.27825 X22 -4.92401 0.00000 0.00000 -0.01975 -0.01921 -4.94322 Y22 4.83117 -0.00002 0.00000 -0.00143 -0.00146 4.82971 Z22 0.42380 -0.00002 0.00000 -0.00806 -0.00499 0.41882 X23 -1.31140 -0.00004 0.00000 -0.01726 -0.01649 -1.32788 Y23 8.55982 0.00002 0.00000 0.00921 0.00891 8.56873 Z23 0.67498 0.00004 0.00000 0.00103 0.00469 0.67966 X24 -0.98786 -0.00003 0.00000 0.00213 0.00220 -0.98565 Y24 7.32633 -0.00001 0.00000 0.00685 0.00763 7.33396 Z24 -2.42086 -0.00005 0.00000 0.00416 0.00731 -2.41355 X25 1.43156 0.00002 0.00000 -0.00570 -0.00526 1.42630 Y25 9.26085 0.00000 0.00000 0.00810 0.00830 9.26916 Z25 -1.12360 0.00000 0.00000 0.01774 0.02108 -1.10252 X26 1.59920 -0.00011 0.00000 -0.04007 -0.03865 1.56055 Y26 6.93730 0.00005 0.00000 0.02190 0.02021 6.95751 Z26 4.17661 0.00012 0.00000 0.01797 0.02046 4.19708 X27 4.28603 0.00006 0.00000 -0.02182 -0.02076 4.26527 Y27 7.55709 0.00006 0.00000 0.00441 0.00326 7.56034 Z27 2.27935 -0.00006 0.00000 0.03633 0.03848 2.31784 X28 3.79268 0.00012 0.00000 -0.04463 -0.04345 3.74922 Y28 4.48803 -0.00019 0.00000 0.00991 0.00834 4.49637 Z28 3.52389 0.00010 0.00000 0.04531 0.04648 3.57036 X29 -9.10031 -0.00002 0.00000 0.00922 0.00966 -9.09066 Y29 -5.49236 0.00005 0.00000 -0.01286 -0.01338 -5.50573 Z29 2.35258 -0.00002 0.00000 -0.01013 -0.00987 2.34270 X30 -11.08121 0.00003 0.00000 0.01050 0.01061 -11.07061 Y30 -3.69839 -0.00001 0.00000 -0.02491 -0.02460 -3.72299 Z30 0.32352 0.00003 0.00000 -0.02093 -0.01963 0.30388 X31 -9.46959 0.00000 0.00000 -0.00559 -0.00489 -9.47448 Y31 -2.20591 -0.00005 0.00000 -0.01377 -0.01445 -2.22035 Z31 2.86642 -0.00005 0.00000 -0.01801 -0.01651 2.84991 X32 -6.70387 -0.00001 0.00000 0.02696 0.02650 -6.67736 Y32 -6.98810 0.00003 0.00000 -0.01005 -0.00927 -6.99736 Z32 -1.63182 -0.00001 0.00000 -0.00081 -0.00158 -1.63340 X33 -5.19395 0.00001 0.00000 0.02767 0.02694 -5.16701 Y33 -4.66568 0.00000 0.00000 -0.00771 -0.00632 -4.67200 Z33 -3.54401 0.00000 0.00000 0.00264 0.00238 -3.54163 X34 -8.55123 0.00001 0.00000 0.02907 0.02830 -8.52293 Y34 -5.02452 0.00000 0.00000 -0.01794 -0.01636 -5.04088 Z34 -3.62357 0.00001 0.00000 -0.00999 -0.00969 -3.63326 X35 -1.62382 0.00003 0.00000 0.00830 0.00785 -1.61597 Y35 -1.96042 -0.00004 0.00000 0.00445 0.00540 -1.95502 Z35 -2.81182 -0.00002 0.00000 0.00878 0.00876 -2.80306 X36 3.76204 0.00014 0.00000 0.02325 0.02388 3.78592 Y36 -1.07969 0.00013 0.00000 0.03571 0.03462 -1.04507 Z36 2.24547 -0.00003 0.00000 -0.01899 -0.01980 2.22567 X37 3.52065 -0.00001 0.00000 0.03630 0.03703 3.55768 Y37 0.95042 0.00003 0.00000 0.03826 0.03717 0.98759 Z37 2.29267 -0.00003 0.00000 -0.05441 -0.05445 2.23822 X38 1.96351 -0.00035 0.00000 0.01887 0.01968 1.98318 Y38 -2.50612 -0.00005 0.00000 0.06587 0.06444 -2.44168 Z38 3.40807 0.00016 0.00000 0.01305 0.01211 3.42018 X39 -1.54196 0.00000 0.00000 0.00180 0.00185 -1.54011 Y39 -0.56184 0.00004 0.00000 0.00796 0.00816 -0.55368 Z39 -0.71520 0.00005 0.00000 0.00677 0.00723 -0.70797 X40 0.51846 -0.00002 0.00000 0.00719 0.00727 0.52573 Y40 -2.18471 -0.00002 0.00000 0.01713 0.01704 -2.16767 Z40 -0.18422 -0.00007 0.00000 0.01140 0.01086 -0.17337 X41 2.06354 0.00001 0.00000 0.00818 0.00891 2.07246 Y41 -4.54621 -0.00002 0.00000 0.06688 0.06540 -4.48081 Z41 3.50270 0.00002 0.00000 0.05009 0.04841 3.55111 X42 5.95816 0.00003 0.00000 0.01089 0.01119 5.96935 Y42 -1.98361 0.00001 0.00000 0.00261 0.00190 -1.98171 Z42 0.85396 -0.00002 0.00000 -0.01684 -0.01844 0.83552 X43 7.33065 0.00000 0.00000 0.02231 0.02239 7.35303 Y43 -0.23342 0.00003 0.00000 -0.02059 -0.02085 -0.25427 Z43 -0.58100 0.00000 0.00000 -0.03467 -0.03593 -0.61693 X44 6.72989 0.00001 0.00000 -0.01231 -0.01213 6.71777 Y44 -4.51565 -0.00001 0.00000 -0.00454 -0.00530 -4.52095 Z44 0.87539 0.00000 0.00000 -0.00014 -0.00279 0.87260 X45 9.41487 0.00002 0.00000 0.01146 0.01122 9.42609 Y45 -0.99810 0.00000 0.00000 -0.04975 -0.04961 -1.04771 Z45 -1.97702 0.00000 0.00000 -0.03509 -0.03707 -2.01409 X46 6.71557 0.00001 0.00000 0.04058 0.04075 6.75632 Y46 1.72317 0.00000 0.00000 -0.01490 -0.01512 1.70805 Z46 -0.61715 0.00001 0.00000 -0.04525 -0.04569 -0.66285 X47 8.81591 0.00001 0.00000 -0.02347 -0.02361 8.79230 Y47 -5.27182 -0.00003 0.00000 -0.03383 -0.03419 -5.30602 Z47 -0.51559 0.00000 0.00000 -0.00109 -0.00445 -0.52003 X48 5.71276 -0.00001 0.00000 -0.02244 -0.02209 5.69067 Y48 -5.89746 -0.00002 0.00000 0.01275 0.01164 -5.88582 Z48 1.99330 0.00001 0.00000 0.01231 0.00938 2.00268 X49 10.16047 0.00002 0.00000 -0.01168 -0.01204 10.14843 Y49 -3.51785 0.00001 0.00000 -0.05650 -0.05641 -3.57426 Z49 -1.94642 -0.00001 0.00000 -0.01831 -0.02133 -1.96775 X50 10.45670 0.00002 0.00000 0.02087 0.02046 10.47716 Y50 0.36952 0.00002 0.00000 -0.06751 -0.06703 0.30249 Z50 -3.08943 -0.00001 0.00000 -0.04836 -0.05007 -3.13951 X51 9.40337 0.00000 0.00000 -0.04148 -0.04171 9.36166 Y51 -7.23328 -0.00001 0.00000 -0.03909 -0.03950 -7.27278 Z51 -0.48380 0.00000 0.00000 0.01112 0.00695 -0.47685 X52 11.79048 0.00001 0.00000 -0.02059 -0.02120 11.76927 Y52 -4.11862 0.00000 0.00000 -0.07959 -0.07920 -4.19781 Z52 -3.03154 0.00000 0.00000 -0.01900 -0.02258 -3.05412 X53 0.52310 0.00013 0.00000 0.03059 0.03167 0.55477 Y53 -1.60022 -0.00006 0.00000 0.09610 0.09433 -1.50589 Z53 4.54095 -0.00006 0.00000 0.00338 0.00307 4.54403 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.094331 0.001800 NO RMS Displacement 0.023757 0.001200 NO Predicted change in Energy=-1.745896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779281 1.415170 -1.371128 2 8 0 1.575671 2.290271 -0.583382 3 6 0 -0.473202 1.164282 -0.520133 4 8 0 -0.219348 1.855238 0.674929 5 6 0 -1.982497 -0.409459 0.738243 6 8 0 -2.540755 -1.699857 0.756969 7 6 0 -3.148029 0.472846 0.277046 8 8 0 -3.818156 -0.403680 -0.612263 9 6 0 -2.758100 1.773219 -0.400186 10 8 0 -1.594778 1.676113 -1.211107 11 6 0 0.020711 4.119992 -0.209216 12 6 0 1.504709 3.235102 1.618738 13 6 0 0.721021 2.895445 0.371206 14 6 0 -3.736112 -1.701758 -0.044958 15 6 0 -4.922986 -1.972736 0.869609 16 6 0 -3.611618 -2.713113 -1.164476 17 1 0 1.340587 0.499280 -1.549476 18 1 0 0.492527 1.873842 -2.319987 19 1 0 -1.649121 -0.136705 1.740281 20 1 0 -3.793875 0.713717 1.130830 21 1 0 -3.562490 2.095488 -1.060111 22 1 0 -2.606712 2.536043 0.368716 23 1 0 -0.694485 4.514940 0.515137 24 1 0 -0.513935 3.869418 -1.124909 25 1 0 0.762270 4.890815 -0.426958 26 1 0 0.835440 3.654249 2.371576 27 1 0 2.266021 3.978713 1.377887 28 1 0 1.994119 2.354055 2.033119 29 1 0 -4.798118 -2.939140 1.361931 30 1 0 -5.846922 -1.991164 0.288098 31 1 0 -5.001967 -1.201991 1.638711 32 1 0 -3.521791 -3.717806 -0.746547 33 1 0 -2.723716 -2.482078 -1.750902 34 1 0 -4.499518 -2.677952 -1.799364 35 8 0 -0.845105 -1.045234 -1.354236 36 6 0 2.014641 -0.574921 1.307584 37 1 0 1.893323 0.500614 1.319405 38 6 0 1.061390 -1.317459 1.936679 39 6 0 -0.804739 -0.308939 -0.242066 40 8 0 0.289042 -1.163805 0.036180 41 1 0 1.109214 -2.396813 2.000803 42 6 0 3.169919 -1.066472 0.568980 43 6 0 3.901253 -0.148334 -0.195660 44 6 0 3.566654 -2.410056 0.581994 45 6 0 4.998081 -0.564119 -0.937580 46 1 0 3.584947 0.890028 -0.214847 47 6 0 4.664262 -2.821427 -0.157513 48 1 0 3.023827 -3.135432 1.176854 49 6 0 5.381018 -1.901021 -0.919627 50 1 0 5.553602 0.153484 -1.530018 51 1 0 4.966096 -3.862135 -0.139774 52 1 0 6.238591 -2.227816 -1.496534 53 1 0 0.305574 -0.825478 2.534147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2934237 0.1484961 0.1130276 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 2828.1709744084 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 = 2828.1208672112 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= 1.69D-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= 0.999997 0.002145 0.000183 -0.001525 Ang= 0.30 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= 32769075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3288. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 3276 2861. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3288. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3305 344. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287182 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 -0.000000211 0.000012063 -0.000014255 2 8 -0.000017500 -0.000033892 -0.000004807 3 6 0.000013197 -0.000000438 -0.000000131 4 8 0.000001546 0.000011083 0.000013413 5 6 -0.000005976 -0.000010484 -0.000004491 6 8 0.000017528 -0.000015386 0.000014431 7 6 0.000000519 -0.000000904 -0.000005868 8 8 -0.000010861 0.000012651 -0.000021061 9 6 0.000002578 -0.000003555 0.000001639 10 8 -0.000016076 0.000010445 -0.000018189 11 6 -0.000000841 0.000018545 -0.000003248 12 6 0.000043017 -0.000018629 0.000034116 13 6 -0.000004848 -0.000024761 0.000021543 14 6 0.000001281 0.000002360 0.000001785 15 6 0.000019751 0.000000588 -0.000017514 16 6 0.000006824 0.000003912 -0.000003914 17 1 0.000009376 -0.000000594 0.000003457 18 1 0.000001584 -0.000000735 0.000008611 19 1 0.000017737 -0.000000379 0.000019545 20 1 -0.000007125 0.000003843 0.000010362 21 1 -0.000010783 0.000008538 -0.000012010 22 1 -0.000003808 -0.000002379 0.000004118 23 1 -0.000003426 0.000006955 0.000004239 24 1 0.000003424 0.000002650 0.000002251 25 1 -0.000011110 -0.000006385 0.000002848 26 1 0.000024112 -0.000007835 -0.000021508 27 1 -0.000036974 -0.000034650 0.000026204 28 1 -0.000044114 0.000036593 -0.000035175 29 1 0.000011851 -0.000032017 0.000017209 30 1 -0.000034718 0.000006543 -0.000025899 31 1 -0.000006149 0.000034253 0.000039881 32 1 0.000002052 -0.000008137 0.000008034 33 1 0.000005617 0.000000427 -0.000013330 34 1 -0.000011269 0.000004910 -0.000009645 35 8 -0.000011138 -0.000008191 -0.000035857 36 6 -0.000140688 -0.000058028 0.000066228 37 1 0.000025583 -0.000142731 0.000000608 38 6 0.000161562 0.000060902 -0.000072157 39 6 0.000003914 -0.000002522 -0.000004272 40 8 0.000020233 0.000005358 0.000045668 41 1 0.000010066 0.000172733 -0.000019982 42 6 -0.000004386 -0.000002512 0.000003897 43 6 0.000000578 -0.000058561 0.000015016 44 6 0.000017762 0.000039915 -0.000030149 45 6 -0.000032053 -0.000020829 0.000037666 46 1 0.000045588 -0.000076381 -0.000007121 47 6 -0.000016479 0.000073652 -0.000002849 48 1 0.000029853 0.000053187 -0.000045767 49 6 -0.000056571 0.000016136 0.000040652 50 1 -0.000039463 -0.000048965 0.000049218 51 1 -0.000015714 0.000059133 -0.000004655 52 1 -0.000048133 0.000021445 0.000041596 53 1 0.000093282 -0.000058939 -0.000100380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172733 RMS 0.000036901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 38 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 20 21 22 23 24 26 27 28 29 30 31 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12365 -0.00001 0.00025 0.00045 0.00064 Eigenvalues --- 0.00086 0.00112 0.00163 0.00178 0.00190 Eigenvalues --- 0.00194 0.00256 0.00279 0.00307 0.00381 Eigenvalues --- 0.00455 0.00572 0.00607 0.00658 0.00838 Eigenvalues --- 0.00849 0.00910 0.01203 0.01465 0.01503 Eigenvalues --- 0.01523 0.01894 0.01922 0.02167 0.02590 Eigenvalues --- 0.02648 0.02996 0.03074 0.03282 0.03445 Eigenvalues --- 0.03498 0.03769 0.03967 0.04354 0.04617 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05815 0.05904 0.05956 Eigenvalues --- 0.06242 0.06511 0.06565 0.06749 0.06975 Eigenvalues --- 0.07290 0.07548 0.07819 0.08163 0.08670 Eigenvalues --- 0.08892 0.09360 0.09635 0.09800 0.10261 Eigenvalues --- 0.10352 0.10515 0.10601 0.10710 0.11143 Eigenvalues --- 0.11483 0.11811 0.11978 0.12455 0.12775 Eigenvalues --- 0.13101 0.13313 0.13764 0.14719 0.14972 Eigenvalues --- 0.15663 0.16505 0.17802 0.18470 0.18533 Eigenvalues --- 0.19420 0.19739 0.20736 0.20761 0.21154 Eigenvalues --- 0.21967 0.22389 0.23104 0.23521 0.24404 Eigenvalues --- 0.24814 0.26222 0.26865 0.30791 0.32652 Eigenvalues --- 0.33175 0.36522 0.37691 0.37957 0.42006 Eigenvalues --- 0.43990 0.45691 0.45934 0.49142 0.49732 Eigenvalues --- 0.50206 0.53129 0.55253 0.56896 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63408 0.66657 Eigenvalues --- 0.68512 0.69091 0.72262 0.74558 0.75785 Eigenvalues --- 0.76205 0.78575 0.78841 0.79213 0.80700 Eigenvalues --- 0.80970 0.83277 0.83836 0.84699 0.85135 Eigenvalues --- 0.85416 0.85806 0.86853 0.87624 0.88604 Eigenvalues --- 0.89596 0.90118 0.91452 0.93387 0.94082 Eigenvalues --- 1.00758 1.02755 1.04083 1.10786 1.14103 Eigenvalues --- 1.28856 1.30678 1.33379 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71863 0.41042 -0.23381 -0.22818 -0.22144 Z38 Y39 Z35 Y35 Y40 1 -0.21353 -0.14512 -0.13292 0.12870 0.12750 RFO step: Lambda0=2.081271294D-09 Lambda=-8.53756593D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.190 TrRot= 0.000235 -0.000145 0.000108 -1.057721 0.000386 1.057694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45606 0.00000 0.00000 0.00052 0.00029 1.45635 Y1 2.69271 0.00001 0.00000 0.01748 0.01825 2.71096 Z1 -2.85545 -0.00001 0.00000 0.01663 0.01737 -2.83808 X2 2.96106 -0.00002 0.00000 -0.00407 -0.00397 2.95709 Y2 4.35271 -0.00003 0.00000 0.00716 0.00739 4.36010 Z2 -1.37390 0.00000 0.00000 0.03298 0.03399 -1.33991 X3 -0.91190 0.00001 0.00000 -0.00599 -0.00593 -0.91783 Y3 2.22746 0.00000 0.00000 0.00931 0.00961 2.23706 Z3 -1.24634 0.00000 0.00000 0.00526 0.00630 -1.24004 X4 -0.43273 0.00000 0.00000 -0.02024 -0.01972 -0.45245 Y4 3.54366 0.00001 0.00000 0.00887 0.00839 3.55206 Z4 1.00602 0.00001 0.00000 0.00884 0.01023 1.01625 X5 -3.76684 -0.00001 0.00000 -0.00100 -0.00057 -3.76741 Y5 -0.73369 -0.00001 0.00000 0.00248 0.00204 -0.73164 Z5 1.14423 0.00000 0.00000 0.00033 0.00091 1.14514 X6 -4.82305 0.00002 0.00000 0.00634 0.00671 -4.81634 Y6 -3.17146 -0.00002 0.00000 -0.00064 -0.00106 -3.17251 Z6 1.19065 0.00001 0.00000 0.00064 0.00060 1.19125 X7 -5.96806 0.00000 0.00000 -0.00400 -0.00369 -5.97175 Y7 0.93058 0.00000 0.00000 -0.00533 -0.00540 0.92517 Z7 0.26359 -0.00001 0.00000 -0.00777 -0.00622 0.25737 X8 -7.23436 -0.00001 0.00000 0.00533 0.00528 -7.22908 Y8 -0.73315 0.00001 0.00000 -0.01166 -0.01114 -0.74430 Z8 -1.40974 -0.00002 0.00000 -0.00854 -0.00731 -1.41706 X9 -5.22926 0.00000 0.00000 -0.00944 -0.00931 -5.23857 Y9 3.38143 0.00000 0.00000 -0.00448 -0.00414 3.37729 Z9 -1.02747 0.00000 0.00000 -0.00976 -0.00753 -1.03500 X10 -3.03017 -0.00002 0.00000 -0.00349 -0.00366 -3.03383 Y10 3.18953 0.00001 0.00000 0.00288 0.00368 3.19320 Z10 -2.55782 -0.00002 0.00000 -0.00246 -0.00071 -2.55853 X11 0.02399 0.00000 0.00000 -0.00869 -0.00838 0.01562 Y11 7.81520 0.00002 0.00000 0.00824 0.00832 7.82352 Z11 -0.68487 0.00000 0.00000 0.01090 0.01364 -0.67124 X12 2.82564 0.00004 0.00000 -0.03396 -0.03303 2.79261 Y12 6.15803 -0.00002 0.00000 0.00882 0.00765 6.16569 Z12 2.77889 0.00003 0.00000 0.03210 0.03375 2.81264 X13 1.34562 0.00000 0.00000 -0.01650 -0.01603 1.32959 Y13 5.50571 -0.00002 0.00000 0.00872 0.00839 5.51410 Z13 0.42368 0.00002 0.00000 0.02125 0.02296 0.44664 X14 -7.08114 0.00000 0.00000 0.01021 0.01030 -7.07084 Y14 -3.18111 0.00000 0.00000 -0.00968 -0.00953 -3.19064 Z14 -0.32595 0.00000 0.00000 -0.00501 -0.00463 -0.33058 X15 -9.32519 0.00002 0.00000 0.00726 0.00766 -9.31754 Y15 -3.68382 0.00000 0.00000 -0.01422 -0.01459 -3.69841 Z15 1.40354 -0.00002 0.00000 -0.01000 -0.00937 1.39417 X16 -6.84572 0.00001 0.00000 0.02143 0.02107 -6.82465 Y16 -5.10246 0.00000 0.00000 -0.01174 -0.01089 -5.11336 Z16 -2.43229 0.00000 0.00000 -0.00192 -0.00224 -2.43453 X17 2.51607 0.00001 0.00000 0.00080 0.00046 2.51653 Y17 0.95981 0.00000 0.00000 0.01908 0.01994 0.97974 Z17 -3.18367 0.00000 0.00000 0.00968 0.00964 -3.17403 X18 0.91557 0.00000 0.00000 0.00761 0.00706 0.92263 Y18 3.55121 0.00000 0.00000 0.02903 0.03041 3.58162 Z18 -4.65293 0.00001 0.00000 0.01992 0.02106 -4.63187 X19 -3.13760 0.00002 0.00000 -0.00723 -0.00643 -3.14403 Y19 -0.20957 0.00000 0.00000 0.00601 0.00493 -0.20465 Z19 3.03568 0.00002 0.00000 0.00133 0.00197 3.03764 X20 -7.18916 -0.00001 0.00000 -0.00956 -0.00894 -7.19810 Y20 1.39405 0.00000 0.00000 -0.00683 -0.00741 1.38664 Z20 1.87417 0.00001 0.00000 -0.01155 -0.00961 1.86456 X21 -6.74836 -0.00001 0.00000 -0.00800 -0.00809 -6.75645 Y21 3.98526 0.00001 0.00000 -0.01304 -0.01224 3.97303 Z21 -2.27825 -0.00001 0.00000 -0.01554 -0.01282 -2.29107 X22 -4.94322 0.00000 0.00000 -0.01998 -0.01954 -4.96277 Y22 4.82971 0.00000 0.00000 -0.00093 -0.00108 4.82863 Z22 0.41882 0.00000 0.00000 -0.01138 -0.00871 0.41010 X23 -1.32788 0.00000 0.00000 -0.01860 -0.01801 -1.34590 Y23 8.56873 0.00001 0.00000 0.00825 0.00791 8.57664 Z23 0.67966 0.00000 0.00000 0.00113 0.00437 0.68403 X24 -0.98565 0.00000 0.00000 0.00317 0.00314 -0.98252 Y24 7.33396 0.00000 0.00000 0.00785 0.00854 7.34251 Z24 -2.41355 0.00000 0.00000 0.00395 0.00671 -2.40684 X25 1.42630 -0.00001 0.00000 -0.00594 -0.00567 1.42063 Y25 9.26916 -0.00001 0.00000 0.00836 0.00854 9.27770 Z25 -1.10252 0.00000 0.00000 0.02045 0.02341 -1.07910 X26 1.56055 0.00002 0.00000 -0.04210 -0.04088 1.51967 Y26 6.95751 -0.00001 0.00000 0.02337 0.02177 6.97927 Z26 4.19708 -0.00002 0.00000 0.01684 0.01900 4.21608 X27 4.26527 -0.00004 0.00000 -0.02037 -0.01949 4.24578 Y27 7.56034 -0.00003 0.00000 -0.00269 -0.00374 7.55660 Z27 2.31784 0.00003 0.00000 0.03943 0.04128 2.35911 X28 3.74922 -0.00004 0.00000 -0.05371 -0.05268 3.69655 Y28 4.49637 0.00004 0.00000 0.00551 0.00406 4.50043 Z28 3.57036 -0.00004 0.00000 0.04864 0.04956 3.61992 X29 -9.09066 0.00001 0.00000 0.01012 0.01065 -9.08001 Y29 -5.50573 -0.00003 0.00000 -0.01263 -0.01332 -5.51905 Z29 2.34270 0.00002 0.00000 -0.00758 -0.00761 2.33509 X30 -11.07061 -0.00003 0.00000 0.00991 0.01010 -11.06051 Y30 -3.72299 0.00001 0.00000 -0.02017 -0.02013 -3.74312 Z30 0.30388 -0.00003 0.00000 -0.01427 -0.01332 0.29056 X31 -9.47448 -0.00001 0.00000 -0.00035 0.00037 -9.47411 Y31 -2.22035 0.00003 0.00000 -0.01311 -0.01396 -2.23431 Z31 2.84991 0.00004 0.00000 -0.01171 -0.01056 2.83935 X32 -6.67736 0.00000 0.00000 0.02534 0.02508 -6.65228 Y32 -6.99736 -0.00001 0.00000 -0.01008 -0.00950 -7.00686 Z32 -1.63340 0.00001 0.00000 0.00106 0.00007 -1.63333 X33 -5.16701 0.00001 0.00000 0.02288 0.02233 -5.14469 Y33 -4.67200 0.00000 0.00000 -0.00798 -0.00680 -4.67880 Z33 -3.54163 -0.00001 0.00000 0.00158 0.00109 -3.54055 X34 -8.52293 -0.00001 0.00000 0.02409 0.02350 -8.49943 Y34 -5.04088 0.00000 0.00000 -0.01864 -0.01734 -5.05822 Z34 -3.63326 -0.00001 0.00000 -0.00606 -0.00604 -3.63930 X35 -1.61597 -0.00001 0.00000 0.00861 0.00826 -1.60771 Y35 -1.95502 -0.00001 0.00000 0.00365 0.00449 -1.95053 Z35 -2.80306 -0.00004 0.00000 0.00704 0.00680 -2.79626 X36 3.78592 -0.00014 0.00000 0.02338 0.02401 3.80993 Y36 -1.04507 -0.00006 0.00000 0.03619 0.03521 -1.00987 Z36 2.22567 0.00007 0.00000 -0.02083 -0.02179 2.20389 X37 3.55768 0.00003 0.00000 0.03740 0.03808 3.59576 Y37 0.98759 -0.00014 0.00000 0.03823 0.03726 1.02486 Z37 2.23822 0.00000 0.00000 -0.05551 -0.05574 2.18248 X38 1.98318 0.00016 0.00000 0.02101 0.02183 2.00502 Y38 -2.44168 0.00006 0.00000 0.06672 0.06537 -2.37631 Z38 3.42018 -0.00007 0.00000 0.01164 0.01057 3.43075 X39 -1.54011 0.00000 0.00000 0.00214 0.00222 -1.53789 Y39 -0.55368 0.00000 0.00000 0.00767 0.00781 -0.54587 Z39 -0.70797 0.00000 0.00000 0.00448 0.00470 -0.70327 X40 0.52573 0.00002 0.00000 0.00789 0.00804 0.53377 Y40 -2.16767 0.00001 0.00000 0.01754 0.01744 -2.15023 Z40 -0.17337 0.00005 0.00000 0.00961 0.00889 -0.16447 X41 2.07246 0.00001 0.00000 0.01040 0.01121 2.08366 Y41 -4.48081 0.00017 0.00000 0.06830 0.06689 -4.41392 Z41 3.55111 -0.00002 0.00000 0.04785 0.04608 3.59719 X42 5.96935 0.00000 0.00000 0.01100 0.01134 5.98069 Y42 -1.98171 0.00000 0.00000 0.00306 0.00248 -1.97922 Z42 0.83552 0.00000 0.00000 -0.01765 -0.01934 0.81618 X43 7.35303 0.00000 0.00000 0.02511 0.02522 7.37825 Y43 -0.25427 -0.00006 0.00000 -0.01982 -0.01994 -0.27421 Z43 -0.61693 0.00002 0.00000 -0.03169 -0.03307 -0.65000 X44 6.71777 0.00002 0.00000 -0.01440 -0.01412 6.70364 Y44 -4.52095 0.00004 0.00000 -0.00444 -0.00505 -4.52600 Z44 0.87260 -0.00003 0.00000 -0.00318 -0.00586 0.86674 X45 9.42609 -0.00003 0.00000 0.01499 0.01481 9.44090 Y45 -1.04771 -0.00002 0.00000 -0.04886 -0.04856 -1.09627 Z45 -2.01409 0.00004 0.00000 -0.03047 -0.03252 -2.04661 X46 6.75632 0.00005 0.00000 0.04530 0.04544 6.80176 Y46 1.70805 -0.00008 0.00000 -0.01378 -0.01387 1.69419 Z46 -0.66285 -0.00001 0.00000 -0.04083 -0.04144 -0.70429 X47 8.79230 -0.00002 0.00000 -0.02488 -0.02488 8.76741 Y47 -5.30602 0.00007 0.00000 -0.03371 -0.03391 -5.33993 Z47 -0.52003 0.00000 0.00000 -0.00256 -0.00591 -0.52594 X48 5.69067 0.00003 0.00000 -0.02677 -0.02631 5.66436 Y48 -5.88582 0.00005 0.00000 0.01259 0.01162 -5.87420 Z48 2.00268 -0.00005 0.00000 0.00635 0.00341 2.00609 X49 10.14843 -0.00006 0.00000 -0.01028 -0.01051 10.13792 Y49 -3.57426 0.00002 0.00000 -0.05599 -0.05573 -3.62999 Z49 -1.96775 0.00004 0.00000 -0.01593 -0.01896 -1.98671 X50 10.47716 -0.00004 0.00000 0.02656 0.02620 10.50336 Y50 0.30249 -0.00005 0.00000 -0.06626 -0.06561 0.23688 Z50 -3.13951 0.00005 0.00000 -0.04069 -0.04249 -3.18200 X51 9.36166 -0.00002 0.00000 -0.04450 -0.04454 9.31712 Y51 -7.27278 0.00006 0.00000 -0.03932 -0.03955 -7.31233 Z51 -0.47685 0.00000 0.00000 0.00785 0.00374 -0.47311 X52 11.76927 -0.00005 0.00000 -0.01858 -0.01904 11.75024 Y52 -4.19781 0.00002 0.00000 -0.07905 -0.07847 -4.27628 Z52 -3.05412 0.00004 0.00000 -0.01536 -0.01891 -3.07304 X53 0.55477 0.00009 0.00000 0.03174 0.03280 0.58756 Y53 -1.50589 -0.00006 0.00000 0.09626 0.09457 -1.41131 Z53 4.54403 -0.00010 0.00000 0.00112 0.00064 4.54467 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.094572 0.001800 NO RMS Displacement 0.023762 0.001200 NO Predicted change in Energy=-2.017828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775686 1.420577 -1.368546 2 8 0 1.566524 2.296291 -0.575764 3 6 0 -0.479859 1.165309 -0.523038 4 8 0 -0.236315 1.862247 0.670872 5 6 0 -1.982186 -0.411009 0.739168 6 8 0 -2.532510 -1.704689 0.763681 7 6 0 -3.151822 0.461380 0.269091 8 8 0 -3.813798 -0.424632 -0.616939 9 6 0 -2.768516 1.760304 -0.414937 10 8 0 -1.601355 1.667059 -1.220976 11 6 0 0.003192 4.123371 -0.222400 12 6 0 1.475669 3.251758 1.621517 13 6 0 0.702918 2.903931 0.369427 14 6 0 -3.725387 -1.718783 -0.041803 15 6 0 -4.913416 -1.991717 0.870774 16 6 0 -3.591215 -2.735915 -1.154996 17 1 0 1.340099 0.506496 -1.546111 18 1 0 0.491697 1.880131 -2.317885 19 1 0 -1.653472 -0.130780 1.740641 20 1 0 -3.801789 0.703313 1.119454 21 1 0 -3.572804 2.072502 -1.079778 22 1 0 -2.625495 2.528962 0.349688 23 1 0 -0.718848 4.519361 0.494621 24 1 0 -0.523932 3.866760 -1.140878 25 1 0 0.743890 4.895588 -0.438244 26 1 0 0.800379 3.679920 2.364032 27 1 0 2.241981 3.990586 1.381521 28 1 0 1.957190 2.372367 2.048907 29 1 0 -4.784251 -2.954618 1.368845 30 1 0 -5.835584 -2.018847 0.286645 31 1 0 -4.999226 -1.217146 1.635403 32 1 0 -3.496382 -3.737513 -0.730862 33 1 0 -2.702988 -2.502779 -1.740188 34 1 0 -4.477483 -2.710086 -1.792660 35 8 0 -0.836673 -1.052116 -1.346279 36 6 0 2.028003 -0.543425 1.300007 37 1 0 1.910720 0.532879 1.288506 38 6 0 1.075460 -1.269926 1.949210 39 6 0 -0.802607 -0.308511 -0.238819 40 8 0 0.296741 -1.153426 0.046574 41 1 0 1.121026 -2.348008 2.037449 42 6 0 3.178700 -1.052268 0.565899 43 6 0 3.915044 -0.147417 -0.210002 44 6 0 3.566217 -2.398544 0.592900 45 6 0 5.008243 -0.578523 -0.948841 46 1 0 3.606161 0.893084 -0.238922 47 6 0 4.659994 -2.825348 -0.143861 48 1 0 3.018795 -3.113911 1.195849 49 6 0 5.382011 -1.917942 -0.916899 50 1 0 5.567960 0.128923 -1.549688 51 1 0 4.954713 -3.868020 -0.115710 52 1 0 6.236544 -2.256892 -1.491589 53 1 0 0.323424 -0.761944 2.538491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2924836 0.1485636 0.1129709 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 2827.7932660950 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 = 2827.7431755874 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= 1.70D-04 NBF= 642 NBsUse= 642 1.00D-06 EigRej= -1.00D+00 NBFU= 642 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002124 0.000186 -0.001571 Ang= 0.30 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= 32531547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3286. Iteration 1 A*A^-1 deviation from orthogonality is 4.97D-15 for 3249 341. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3286. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 3257 1921. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12286940 A.U. after 11 cycles NFock= 11 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 0.000004338 0.000027339 -0.000013209 2 8 -0.000106912 0.000064537 -0.000101123 3 6 0.000022732 0.000005655 -0.000001970 4 8 0.000016712 0.000009941 0.000006528 5 6 -0.000013886 -0.000011717 -0.000001491 6 8 -0.000001927 -0.000042834 0.000012317 7 6 0.000012534 -0.000000027 0.000006338 8 8 -0.000007158 0.000029551 -0.000033536 9 6 0.000005694 -0.000005003 0.000001757 10 8 -0.000028092 0.000010232 -0.000021907 11 6 -0.000012820 0.000016921 -0.000001970 12 6 0.000051273 -0.000036198 0.000100781 13 6 -0.000007170 -0.000034730 0.000024446 14 6 0.000002427 0.000007344 0.000013775 15 6 0.000002704 0.000019014 -0.000013721 16 6 0.000009290 0.000030231 -0.000022109 17 1 0.000015980 0.000004148 0.000006048 18 1 0.000007940 -0.000011818 0.000032363 19 1 0.000026962 -0.000008519 0.000021148 20 1 -0.000002055 0.000003425 0.000006241 21 1 -0.000017179 0.000014073 -0.000022805 22 1 -0.000008119 0.000003812 0.000011824 23 1 0.000022756 -0.000006779 -0.000022378 24 1 0.000023933 0.000010610 0.000036589 25 1 -0.000023367 -0.000011599 0.000005372 26 1 0.000088844 -0.000037956 -0.000079398 27 1 -0.000066023 -0.000059436 0.000046819 28 1 -0.000098598 0.000108977 -0.000084064 29 1 0.000004805 -0.000026103 0.000018537 30 1 0.000015541 0.000005177 0.000000574 31 1 -0.000004274 -0.000001461 0.000000754 32 1 0.000004526 -0.000027892 0.000013502 33 1 -0.000028788 -0.000001849 0.000002732 34 1 0.000005211 0.000007165 -0.000003290 35 8 0.000012048 -0.000032632 -0.000035994 36 6 -0.000198966 -0.000121759 0.000133944 37 1 0.000029909 -0.000418079 0.000109059 38 6 0.000255188 0.000096504 -0.000150521 39 6 -0.000007211 0.000018836 0.000025465 40 8 0.000038823 0.000026532 0.000059235 41 1 0.000016949 0.000404239 -0.000042646 42 6 0.000002786 -0.000040838 0.000001219 43 6 0.000031653 -0.000137965 0.000001290 44 6 0.000062702 0.000099859 -0.000076270 45 6 -0.000087713 -0.000077433 0.000086980 46 1 0.000096193 -0.000179071 -0.000026946 47 6 -0.000060940 0.000142855 0.000012968 48 1 0.000067109 0.000109705 -0.000099593 49 6 -0.000100479 0.000063847 0.000064350 50 1 -0.000084647 -0.000105513 0.000094939 51 1 -0.000049910 0.000165092 -0.000002143 52 1 -0.000133244 0.000059159 0.000101051 53 1 0.000191914 -0.000127570 -0.000201862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418079 RMS 0.000079541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 39 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 9 10 11 12 13 21 22 23 24 25 26 27 28 30 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12366 0.00006 0.00028 0.00046 0.00060 Eigenvalues --- 0.00090 0.00116 0.00166 0.00177 0.00191 Eigenvalues --- 0.00194 0.00256 0.00279 0.00307 0.00381 Eigenvalues --- 0.00454 0.00572 0.00608 0.00660 0.00837 Eigenvalues --- 0.00848 0.00909 0.01203 0.01465 0.01503 Eigenvalues --- 0.01523 0.01894 0.01922 0.02169 0.02590 Eigenvalues --- 0.02649 0.02997 0.03075 0.03283 0.03446 Eigenvalues --- 0.03498 0.03769 0.03967 0.04354 0.04617 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05495 0.05623 0.05815 0.05904 0.05956 Eigenvalues --- 0.06241 0.06511 0.06564 0.06749 0.06975 Eigenvalues --- 0.07290 0.07548 0.07819 0.08163 0.08670 Eigenvalues --- 0.08893 0.09360 0.09635 0.09801 0.10261 Eigenvalues --- 0.10352 0.10515 0.10601 0.10711 0.11143 Eigenvalues --- 0.11483 0.11812 0.11978 0.12456 0.12781 Eigenvalues --- 0.13100 0.13311 0.13764 0.14719 0.14973 Eigenvalues --- 0.15664 0.16508 0.17802 0.18470 0.18525 Eigenvalues --- 0.19419 0.19740 0.20736 0.20761 0.21154 Eigenvalues --- 0.21968 0.22389 0.23104 0.23521 0.24406 Eigenvalues --- 0.24814 0.26223 0.26867 0.30791 0.32652 Eigenvalues --- 0.33176 0.36522 0.37691 0.37958 0.42003 Eigenvalues --- 0.43992 0.45691 0.45934 0.49141 0.49731 Eigenvalues --- 0.50208 0.53130 0.55252 0.56897 0.58008 Eigenvalues --- 0.59941 0.61439 0.62899 0.63407 0.66657 Eigenvalues --- 0.68512 0.69091 0.72262 0.74558 0.75786 Eigenvalues --- 0.76205 0.78577 0.78841 0.79211 0.80702 Eigenvalues --- 0.80969 0.83276 0.83836 0.84700 0.85134 Eigenvalues --- 0.85415 0.85805 0.86853 0.87622 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93387 0.94085 Eigenvalues --- 1.00758 1.02756 1.04088 1.10788 1.14102 Eigenvalues --- 1.28860 1.30678 1.33382 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71863 0.41037 -0.23391 -0.22804 -0.22143 Z38 Y39 Z35 Y35 Y40 1 -0.21353 -0.14508 -0.13296 0.12879 0.12749 RFO step: Lambda0=2.762204701D-10 Lambda=-1.05459332D-05. Linear search not attempted -- option 19 set. TrRot= -0.000036 0.000133 -0.000379 -1.064567 -0.000247 1.064599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45635 0.00000 0.00000 -0.00062 -0.00041 1.45594 Y1 2.71096 0.00003 0.00000 -0.00677 -0.00721 2.70375 Z1 -2.83808 -0.00001 0.00000 -0.01112 -0.01191 -2.84999 X2 2.95709 -0.00011 0.00000 -0.00043 -0.00044 2.95665 Y2 4.36010 0.00006 0.00000 0.00073 0.00066 4.36076 Z2 -1.33991 -0.00010 0.00000 -0.02007 -0.02103 -1.36094 X3 -0.91783 0.00002 0.00000 0.00280 0.00284 -0.91499 Y3 2.23706 0.00001 0.00000 -0.00433 -0.00449 2.23257 Z3 -1.24004 0.00000 0.00000 -0.00583 -0.00681 -1.24685 X4 -0.45245 0.00002 0.00000 0.00906 0.00879 -0.44366 Y4 3.55206 0.00001 0.00000 -0.00478 -0.00444 3.54761 Z4 1.01625 0.00001 0.00000 -0.00717 -0.00837 1.00788 X5 -3.76741 -0.00001 0.00000 0.00234 0.00219 -3.76522 Y5 -0.73164 -0.00001 0.00000 -0.00081 -0.00055 -0.73220 Z5 1.14514 0.00000 0.00000 -0.00185 -0.00252 1.14261 X6 -4.81634 0.00000 0.00000 -0.00097 -0.00105 -4.81739 Y6 -3.17251 -0.00004 0.00000 0.00062 0.00086 -3.17165 Z6 1.19125 0.00001 0.00000 -0.00066 -0.00094 1.19032 X7 -5.97175 0.00001 0.00000 0.00305 0.00295 -5.96880 Y7 0.92517 0.00000 0.00000 0.00298 0.00298 0.92815 Z7 0.25737 0.00001 0.00000 0.00340 0.00211 0.25947 X8 -7.22908 -0.00001 0.00000 -0.00337 -0.00321 -7.23229 Y8 -0.74430 0.00003 0.00000 0.00547 0.00507 -0.73923 Z8 -1.41706 -0.00003 0.00000 0.00571 0.00462 -1.41243 X9 -5.23857 0.00001 0.00000 0.00429 0.00427 -5.23431 Y9 3.37729 -0.00001 0.00000 0.00196 0.00170 3.37899 Z9 -1.03500 0.00000 0.00000 0.00226 0.00052 -1.03448 X10 -3.03383 -0.00003 0.00000 0.00103 0.00120 -3.03263 Y10 3.19320 0.00001 0.00000 -0.00165 -0.00217 3.19103 Z10 -2.55853 -0.00002 0.00000 -0.00186 -0.00329 -2.56182 X11 0.01562 -0.00001 0.00000 0.00010 -0.00010 0.01551 Y11 7.82352 0.00002 0.00000 -0.00240 -0.00241 7.82111 Z11 -0.67124 0.00000 0.00000 -0.00394 -0.00601 -0.67724 X12 2.79261 0.00005 0.00000 0.01462 0.01405 2.80665 Y12 6.16569 -0.00004 0.00000 -0.00580 -0.00497 6.16072 Z12 2.81264 0.00010 0.00000 -0.01702 -0.01840 2.79424 X13 1.32959 -0.00001 0.00000 0.00566 0.00539 1.33498 Y13 5.51410 -0.00003 0.00000 -0.00328 -0.00301 5.51110 Z13 0.44664 0.00002 0.00000 -0.01211 -0.01352 0.43312 X14 -7.07084 0.00000 0.00000 -0.00500 -0.00490 -7.07574 Y14 -3.19064 0.00001 0.00000 0.00507 0.00491 -3.18574 Z14 -0.33058 0.00001 0.00000 0.00516 0.00462 -0.32596 X15 -9.31754 0.00000 0.00000 -0.00136 -0.00145 -9.31898 Y15 -3.69841 0.00002 0.00000 0.00887 0.00900 -3.68941 Z15 1.39417 -0.00001 0.00000 0.01104 0.01034 1.40452 X16 -6.82465 0.00001 0.00000 -0.01373 -0.01331 -6.83795 Y16 -5.11336 0.00003 0.00000 0.00504 0.00443 -5.10893 Z16 -2.43453 -0.00002 0.00000 0.00418 0.00408 -2.43045 X17 2.51653 0.00002 0.00000 0.00128 0.00159 2.51812 Y17 0.97974 0.00000 0.00000 -0.00659 -0.00707 0.97268 Z17 -3.17403 0.00001 0.00000 -0.00631 -0.00660 -3.18063 X18 0.92263 0.00001 0.00000 -0.00466 -0.00425 0.91838 Y18 3.58162 -0.00001 0.00000 -0.01408 -0.01493 3.56669 Z18 -4.63187 0.00003 0.00000 -0.01328 -0.01432 -4.64619 X19 -3.14403 0.00003 0.00000 0.00705 0.00666 -3.13737 Y19 -0.20465 -0.00001 0.00000 -0.00214 -0.00145 -0.20610 Z19 3.03764 0.00002 0.00000 -0.00289 -0.00360 3.03404 X20 -7.19810 0.00000 0.00000 0.00733 0.00703 -7.19108 Y20 1.38664 0.00000 0.00000 0.00461 0.00491 1.39155 Z20 1.86456 0.00001 0.00000 0.00625 0.00471 1.86927 X21 -6.75645 -0.00002 0.00000 0.00287 0.00298 -6.75347 Y21 3.97303 0.00001 0.00000 0.00445 0.00388 3.97690 Z21 -2.29107 -0.00002 0.00000 0.00501 0.00296 -2.28811 X22 -4.96277 -0.00001 0.00000 0.00905 0.00881 -4.95396 Y22 4.82863 0.00000 0.00000 0.00147 0.00153 4.83016 Z22 0.41010 0.00001 0.00000 0.00187 -0.00014 0.40996 X23 -1.34590 0.00002 0.00000 0.00462 0.00422 -1.34167 Y23 8.57664 -0.00001 0.00000 -0.00475 -0.00451 8.57213 Z23 0.68403 -0.00002 0.00000 0.00183 -0.00057 0.68347 X24 -0.98252 0.00002 0.00000 -0.00537 -0.00535 -0.98787 Y24 7.34251 0.00001 0.00000 -0.00086 -0.00128 7.34122 Z24 -2.40684 0.00004 0.00000 -0.00107 -0.00315 -2.40999 X25 1.42063 -0.00002 0.00000 -0.00234 -0.00254 1.41809 Y25 9.27770 -0.00001 0.00000 -0.00105 -0.00111 9.27659 Z25 -1.07910 0.00001 0.00000 -0.00710 -0.00931 -1.08842 X26 1.51967 0.00009 0.00000 0.01949 0.01873 1.53839 Y26 6.97927 -0.00004 0.00000 -0.01264 -0.01155 6.96772 Z26 4.21608 -0.00008 0.00000 -0.00918 -0.01088 4.20520 X27 4.24578 -0.00007 0.00000 0.00922 0.00866 4.25445 Y27 7.55660 -0.00006 0.00000 -0.00144 -0.00066 7.55594 Z27 2.35911 0.00005 0.00000 -0.01922 -0.02073 2.33839 X28 3.69655 -0.00010 0.00000 0.02206 0.02144 3.71799 Y28 4.50043 0.00011 0.00000 -0.00566 -0.00463 4.49580 Z28 3.61992 -0.00008 0.00000 -0.02652 -0.02743 3.59249 X29 -9.08001 0.00000 0.00000 -0.00176 -0.00190 -9.08190 Y29 -5.51905 -0.00003 0.00000 0.00851 0.00885 -5.51020 Z29 2.33509 0.00002 0.00000 0.01063 0.01035 2.34544 X30 -11.06051 0.00002 0.00000 -0.00429 -0.00424 -11.06475 Y30 -3.74312 0.00001 0.00000 0.01166 0.01150 -3.73162 Z30 0.29056 0.00000 0.00000 0.01551 0.01461 0.30517 X31 -9.47411 0.00000 0.00000 0.00465 0.00434 -9.46977 Y31 -2.23431 0.00000 0.00000 0.00917 0.00962 -2.22469 Z31 2.83935 0.00000 0.00000 0.01144 0.01041 2.84975 X32 -6.65228 0.00000 0.00000 -0.01435 -0.01396 -6.66625 Y32 -7.00686 -0.00003 0.00000 0.00456 0.00413 -7.00274 Z32 -1.63333 0.00001 0.00000 0.00339 0.00373 -1.62960 X33 -5.14469 -0.00003 0.00000 -0.01611 -0.01558 -5.16026 Y33 -4.67880 0.00000 0.00000 0.00267 0.00187 -4.67693 Z33 -3.54055 0.00000 0.00000 -0.00035 -0.00034 -3.54089 X34 -8.49943 0.00001 0.00000 -0.01687 -0.01631 -8.51574 Y34 -5.05822 0.00001 0.00000 0.00792 0.00700 -5.05122 Z34 -3.63930 0.00000 0.00000 0.00862 0.00832 -3.63098 X35 -1.60771 0.00001 0.00000 -0.00369 -0.00332 -1.61104 Y35 -1.95053 -0.00003 0.00000 -0.00217 -0.00270 -1.95323 Z35 -2.79626 -0.00004 0.00000 -0.00620 -0.00635 -2.80261 X36 3.80993 -0.00020 0.00000 -0.01070 -0.01097 3.79895 Y36 -1.00987 -0.00012 0.00000 -0.02000 -0.01926 -1.02913 Z36 2.20389 0.00013 0.00000 0.01002 0.01032 2.21421 X37 3.59576 0.00003 0.00000 -0.01586 -0.01619 3.57957 Y37 1.02486 -0.00042 0.00000 -0.02175 -0.02102 1.00383 Z37 2.18248 0.00011 0.00000 0.03163 0.03146 2.21394 X38 2.00502 0.00026 0.00000 -0.00998 -0.01035 1.99467 Y38 -2.37631 0.00010 0.00000 -0.03526 -0.03432 -2.41063 Z38 3.43075 -0.00015 0.00000 -0.00971 -0.00933 3.42142 X39 -1.53789 -0.00001 0.00000 -0.00030 -0.00023 -1.53812 Y39 -0.54587 0.00002 0.00000 -0.00363 -0.00370 -0.54957 Z39 -0.70327 0.00003 0.00000 -0.00525 -0.00569 -0.70896 X40 0.53377 0.00004 0.00000 -0.00256 -0.00250 0.53127 Y40 -2.15023 0.00003 0.00000 -0.00796 -0.00785 -2.15808 Z40 -0.16447 0.00006 0.00000 -0.00787 -0.00772 -0.17219 X41 2.08366 0.00002 0.00000 -0.00546 -0.00578 2.07788 Y41 -4.41392 0.00040 0.00000 -0.03521 -0.03424 -4.44816 Z41 3.59719 -0.00004 0.00000 -0.03034 -0.02951 3.56769 X42 5.98069 0.00000 0.00000 -0.00457 -0.00464 5.97605 Y42 -1.97922 -0.00004 0.00000 -0.00274 -0.00224 -1.98146 Z42 0.81618 0.00000 0.00000 0.00931 0.01008 0.82626 X43 7.37825 0.00003 0.00000 -0.00596 -0.00591 7.37234 Y43 -0.27421 -0.00014 0.00000 0.01002 0.01026 -0.26395 Z43 -0.65000 0.00000 0.00000 0.02429 0.02485 -0.62515 X44 6.70364 0.00006 0.00000 0.00288 0.00288 6.70653 Y44 -4.52600 0.00010 0.00000 -0.00005 0.00048 -4.52551 Z44 0.86674 -0.00008 0.00000 -0.00467 -0.00327 0.86347 X45 9.44090 -0.00009 0.00000 0.00006 0.00030 9.44120 Y45 -1.09627 -0.00008 0.00000 0.02509 0.02509 -1.07118 Z45 -2.04661 0.00009 0.00000 0.02573 0.02671 -2.01990 X46 6.80176 0.00010 0.00000 -0.01196 -0.01197 6.78979 Y46 1.69419 -0.00018 0.00000 0.00786 0.00807 1.70226 Z46 -0.70429 -0.00003 0.00000 0.03278 0.03285 -0.67144 X47 8.76741 -0.00006 0.00000 0.00873 0.00893 8.77634 Y47 -5.33993 0.00014 0.00000 0.01497 0.01528 -5.32465 Z47 -0.52594 0.00001 0.00000 -0.00329 -0.00146 -0.52741 X48 5.66436 0.00007 0.00000 0.00409 0.00401 5.66837 Y48 -5.87420 0.00011 0.00000 -0.00993 -0.00918 -5.88338 Z48 2.00609 -0.00010 0.00000 -0.01637 -0.01480 1.99129 X49 10.13792 -0.00010 0.00000 0.00761 0.00793 10.14584 Y49 -3.62999 0.00006 0.00000 0.02767 0.02770 -3.60228 Z49 -1.98671 0.00006 0.00000 0.01201 0.01363 -1.97309 X50 10.50336 -0.00008 0.00000 -0.00104 -0.00070 10.50265 Y50 0.23688 -0.00011 0.00000 0.03500 0.03479 0.27168 Z50 -3.18200 0.00009 0.00000 0.03743 0.03825 -3.14375 X51 9.31712 -0.00005 0.00000 0.01421 0.01446 9.33158 Y51 -7.31233 0.00017 0.00000 0.01683 0.01716 -7.29517 Z51 -0.47311 0.00000 0.00000 -0.01391 -0.01159 -0.48470 X52 11.75024 -0.00013 0.00000 0.01241 0.01288 11.76311 Y52 -4.27628 0.00006 0.00000 0.03954 0.03939 -4.23689 Z52 -3.07304 0.00010 0.00000 0.01325 0.01519 -3.05784 X53 0.58756 0.00019 0.00000 -0.01545 -0.01598 0.57158 Y53 -1.41131 -0.00013 0.00000 -0.05130 -0.05017 -1.46148 Z53 4.54467 -0.00020 0.00000 -0.00516 -0.00516 4.53951 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.050166 0.001800 NO RMS Displacement 0.012904 0.001200 NO Predicted change in Energy=-5.307977D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776895 1.419424 -1.370825 2 8 0 1.569184 2.296065 -0.580756 3 6 0 -0.476961 1.164959 -0.522839 4 8 0 -0.228877 1.858317 0.672063 5 6 0 -1.981281 -0.410720 0.737872 6 8 0 -2.535057 -1.702977 0.759881 7 6 0 -3.149520 0.466398 0.273096 8 8 0 -3.816289 -0.415184 -0.613778 9 6 0 -2.764022 1.766009 -0.408346 10 8 0 -1.598910 1.671359 -1.217105 11 6 0 0.008636 4.122628 -0.213829 12 6 0 1.488121 3.242642 1.620562 13 6 0 0.709849 2.900324 0.370403 14 6 0 -3.730298 -1.711117 -0.042237 15 6 0 -4.916528 -1.982794 0.873072 16 6 0 -3.602368 -2.725627 -1.158558 17 1 0 1.341064 0.505145 -1.548305 18 1 0 0.491142 1.877884 -2.320073 19 1 0 -1.649448 -0.134155 1.739417 20 1 0 -3.796685 0.707895 1.125750 21 1 0 -3.568821 2.082264 -1.070724 22 1 0 -2.617272 2.532284 0.357983 23 1 0 -0.710305 4.516504 0.507428 24 1 0 -0.521957 3.869838 -1.131295 25 1 0 0.749002 4.895126 -0.429578 26 1 0 0.816176 3.666185 2.368476 27 1 0 2.252485 3.983370 1.381081 28 1 0 1.972529 2.361633 2.040571 29 1 0 -4.788712 -2.947314 1.368448 30 1 0 -5.840433 -2.005762 0.291484 31 1 0 -4.997941 -1.209881 1.639893 32 1 0 -3.509075 -3.728675 -0.737403 33 1 0 -2.715247 -2.493433 -1.745788 34 1 0 -4.490433 -2.695501 -1.793566 35 8 0 -0.840339 -1.048768 -1.351791 36 6 0 2.021995 -0.560017 1.303591 37 1 0 1.903403 0.515505 1.306279 38 6 0 1.069064 -1.294956 1.940737 39 6 0 -0.803215 -0.308787 -0.241961 40 8 0 0.293903 -1.158159 0.039614 41 1 0 1.115624 -2.373260 2.015317 42 6 0 3.175056 -1.059372 0.567541 43 6 0 3.911643 -0.146796 -0.198315 44 6 0 3.564742 -2.404773 0.583633 45 6 0 5.007249 -0.569488 -0.937747 46 1 0 3.600949 0.893019 -0.220026 47 6 0 4.660845 -2.823191 -0.153741 48 1 0 3.017188 -3.126154 1.178708 49 6 0 5.383251 -1.908082 -0.916553 50 1 0 5.567151 0.143970 -1.530740 51 1 0 4.957094 -3.865314 -0.133927 52 1 0 6.239715 -2.240413 -1.491653 53 1 0 0.314975 -0.795981 2.533887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2929207 0.1485215 0.1129777 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 2827.9013717237 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 = 2827.8512833292 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= 1.69D-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 -0.001163 -0.000090 0.000650 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= 32828592. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3305 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2210 207. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287310 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002679 -0.000008526 0.000004888 2 8 -0.000005433 0.000007760 0.000065008 3 6 -0.000012086 -0.000004977 0.000001135 4 8 -0.000004789 -0.000001118 -0.000002832 5 6 -0.000003064 0.000006184 0.000005660 6 8 -0.000023826 0.000001191 -0.000014762 7 6 -0.000001111 -0.000004372 0.000003127 8 8 0.000019047 0.000000183 0.000013901 9 6 0.000001252 -0.000001541 0.000000595 10 8 0.000000829 -0.000005949 0.000007074 11 6 0.000000519 -0.000018418 0.000016725 12 6 -0.000014607 -0.000007822 -0.000000019 13 6 -0.000000790 0.000014325 -0.000007870 14 6 -0.000000041 -0.000006591 -0.000000426 15 6 -0.000004290 0.000004212 -0.000012286 16 6 -0.000004798 0.000007754 -0.000003226 17 1 0.000008200 -0.000014918 0.000002332 18 1 -0.000004960 0.000000264 -0.000011145 19 1 -0.000011783 0.000001230 -0.000016326 20 1 0.000007855 -0.000005091 -0.000009679 21 1 0.000000399 0.000000298 0.000000752 22 1 0.000002333 0.000003804 0.000005387 23 1 0.000008151 -0.000009396 -0.000006334 24 1 -0.000001645 -0.000002001 0.000003422 25 1 0.000006532 0.000002360 0.000002556 26 1 -0.000001527 -0.000006162 0.000000468 27 1 0.000023080 0.000017413 -0.000007677 28 1 0.000003724 0.000002408 0.000005620 29 1 -0.000004246 -0.000002940 -0.000001803 30 1 0.000021938 0.000000151 0.000010567 31 1 0.000003055 -0.000011819 -0.000014575 32 1 -0.000002256 0.000000331 -0.000001875 33 1 -0.000011051 0.000001759 0.000005837 34 1 0.000018748 0.000000873 0.000010082 35 8 0.000007411 -0.000004525 0.000015322 36 6 0.000166102 0.000065885 -0.000036404 37 1 -0.000014550 0.000125893 -0.000046019 38 6 -0.000103663 -0.000082611 0.000013953 39 6 -0.000007602 0.000009215 0.000006971 40 8 -0.000017863 -0.000006483 -0.000034152 41 1 -0.000004388 -0.000120102 0.000018448 42 6 -0.000005378 0.000008227 -0.000005409 43 6 -0.000008868 0.000024782 -0.000016015 44 6 -0.000017566 -0.000020946 0.000001856 45 6 0.000012110 0.000035476 -0.000012475 46 1 -0.000004050 0.000033136 -0.000007970 47 6 0.000005863 -0.000023658 0.000007690 48 1 -0.000016812 -0.000032031 0.000017487 49 6 0.000020582 -0.000011463 -0.000015455 50 1 0.000018169 0.000029997 -0.000022439 51 1 0.000011394 -0.000037384 0.000003063 52 1 0.000037276 -0.000007995 -0.000016178 53 1 -0.000088850 0.000053729 0.000073428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166102 RMS 0.000028194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 40 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 9 10 11 12 13 14 20 21 22 23 24 25 26 27 28 29 30 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12368 0.00015 0.00028 0.00049 0.00057 Eigenvalues --- 0.00094 0.00123 0.00166 0.00176 0.00191 Eigenvalues --- 0.00195 0.00258 0.00280 0.00307 0.00381 Eigenvalues --- 0.00458 0.00573 0.00609 0.00662 0.00836 Eigenvalues --- 0.00848 0.00908 0.01204 0.01465 0.01503 Eigenvalues --- 0.01524 0.01895 0.01922 0.02174 0.02591 Eigenvalues --- 0.02650 0.02999 0.03077 0.03284 0.03450 Eigenvalues --- 0.03499 0.03770 0.03968 0.04354 0.04618 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05816 0.05904 0.05956 Eigenvalues --- 0.06241 0.06512 0.06566 0.06749 0.06976 Eigenvalues --- 0.07290 0.07548 0.07820 0.08163 0.08670 Eigenvalues --- 0.08892 0.09360 0.09635 0.09801 0.10261 Eigenvalues --- 0.10352 0.10515 0.10602 0.10711 0.11143 Eigenvalues --- 0.11484 0.11812 0.11978 0.12457 0.12791 Eigenvalues --- 0.13100 0.13312 0.13765 0.14719 0.14974 Eigenvalues --- 0.15664 0.16511 0.17802 0.18470 0.18533 Eigenvalues --- 0.19424 0.19740 0.20736 0.20761 0.21154 Eigenvalues --- 0.21968 0.22389 0.23105 0.23521 0.24405 Eigenvalues --- 0.24815 0.26222 0.26866 0.30792 0.32657 Eigenvalues --- 0.33176 0.36522 0.37692 0.37957 0.42004 Eigenvalues --- 0.43991 0.45691 0.45935 0.49142 0.49736 Eigenvalues --- 0.50207 0.53130 0.55253 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63410 0.66657 Eigenvalues --- 0.68512 0.69091 0.72262 0.74558 0.75786 Eigenvalues --- 0.76205 0.78575 0.78841 0.79213 0.80701 Eigenvalues --- 0.80969 0.83278 0.83835 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87624 0.88605 Eigenvalues --- 0.89596 0.90118 0.91453 0.93387 0.94088 Eigenvalues --- 1.00762 1.02756 1.04090 1.10787 1.14103 Eigenvalues --- 1.28869 1.30678 1.33387 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71895 0.41030 -0.23363 -0.22801 -0.22148 Z38 Y39 Z35 Y35 Y40 1 -0.21339 -0.14519 -0.13271 0.12856 0.12744 RFO step: Lambda0=1.881201049D-09 Lambda=-1.21879949D-06. Linear search not attempted -- option 19 set. TrRot= -0.000059 -0.000060 0.000060 -0.903207 0.000061 0.903211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45594 0.00000 0.00000 -0.00118 -0.00136 1.45458 Y1 2.70375 -0.00001 0.00000 0.00070 0.00078 2.70453 Z1 -2.84999 0.00000 0.00000 0.00211 0.00225 -2.84774 X2 2.95665 -0.00001 0.00000 -0.00100 -0.00113 2.95552 Y2 4.36076 0.00001 0.00000 -0.00070 -0.00068 4.36008 Z2 -1.36094 0.00007 0.00000 0.00364 0.00379 -1.35715 X3 -0.91499 -0.00001 0.00000 -0.00171 -0.00183 -0.91682 Y3 2.23257 0.00000 0.00000 0.00049 0.00048 2.23305 Z3 -1.24685 0.00000 0.00000 0.00134 0.00154 -1.24531 X4 -0.44366 0.00000 0.00000 -0.00231 -0.00234 -0.44600 Y4 3.54761 0.00000 0.00000 0.00025 0.00014 3.54776 Z4 1.00788 0.00000 0.00000 0.00170 0.00195 1.00983 X5 -3.76522 0.00000 0.00000 -0.00142 -0.00144 -3.76665 Y5 -0.73220 0.00001 0.00000 -0.00035 -0.00048 -0.73268 Z5 1.14261 0.00001 0.00000 0.00069 0.00086 1.14347 X6 -4.81739 -0.00002 0.00000 -0.00122 -0.00122 -4.81860 Y6 -3.17165 0.00000 0.00000 -0.00046 -0.00060 -3.17225 Z6 1.19032 -0.00001 0.00000 -0.00002 0.00007 1.19039 X7 -5.96880 0.00000 0.00000 -0.00140 -0.00145 -5.97025 Y7 0.92815 0.00000 0.00000 -0.00057 -0.00066 0.92749 Z7 0.25947 0.00000 0.00000 0.00041 0.00073 0.26021 X8 -7.23229 0.00002 0.00000 -0.00050 -0.00061 -7.23290 Y8 -0.73923 0.00000 0.00000 -0.00040 -0.00042 -0.73965 Z8 -1.41243 0.00001 0.00000 -0.00031 -0.00002 -1.41245 X9 -5.23431 0.00000 0.00000 -0.00159 -0.00170 -5.23600 Y9 3.37899 0.00000 0.00000 -0.00011 -0.00014 3.37885 Z9 -1.03448 0.00000 0.00000 0.00118 0.00160 -1.03289 X10 -3.03263 0.00000 0.00000 -0.00151 -0.00168 -3.03431 Y10 3.19103 -0.00001 0.00000 0.00045 0.00050 3.19153 Z10 -2.56182 0.00001 0.00000 0.00121 0.00154 -2.56028 X11 0.01551 0.00000 0.00000 -0.00079 -0.00090 0.01461 Y11 7.82111 -0.00002 0.00000 -0.00016 -0.00018 7.82092 Z11 -0.67724 0.00002 0.00000 0.00129 0.00172 -0.67552 X12 2.80665 -0.00001 0.00000 -0.00268 -0.00266 2.80399 Y12 6.16072 -0.00001 0.00000 0.00040 0.00021 6.16093 Z12 2.79424 0.00000 0.00000 0.00292 0.00317 2.79741 X13 1.33498 0.00000 0.00000 -0.00172 -0.00179 1.33319 Y13 5.51110 0.00001 0.00000 0.00000 -0.00008 5.51102 Z13 0.43312 -0.00001 0.00000 0.00241 0.00269 0.43581 X14 -7.07574 0.00000 0.00000 -0.00045 -0.00050 -7.07624 Y14 -3.18574 -0.00001 0.00000 -0.00065 -0.00072 -3.18646 Z14 -0.32596 0.00000 0.00000 -0.00093 -0.00075 -0.32672 X15 -9.31898 0.00000 0.00000 -0.00101 -0.00100 -9.31998 Y15 -3.68941 0.00000 0.00000 -0.00171 -0.00187 -3.69128 Z15 1.40452 -0.00001 0.00000 -0.00212 -0.00189 1.40263 X16 -6.83795 0.00000 0.00000 0.00072 0.00059 -6.83736 Y16 -5.10893 0.00001 0.00000 0.00004 0.00007 -5.10885 Z16 -2.43045 0.00000 0.00000 -0.00129 -0.00122 -2.43166 X17 2.51812 0.00001 0.00000 -0.00165 -0.00183 2.51629 Y17 0.97268 -0.00001 0.00000 0.00054 0.00064 0.97332 Z17 -3.18063 0.00000 0.00000 0.00140 0.00142 -3.17921 X18 0.91838 0.00000 0.00000 -0.00046 -0.00071 0.91767 Y18 3.56669 0.00000 0.00000 0.00191 0.00208 3.56877 Z18 -4.64619 -0.00001 0.00000 0.00247 0.00266 -4.64353 X19 -3.13737 -0.00001 0.00000 -0.00213 -0.00208 -3.13945 Y19 -0.20610 0.00000 0.00000 -0.00064 -0.00086 -0.20696 Z19 3.03404 -0.00002 0.00000 0.00090 0.00107 3.03511 X20 -7.19108 0.00001 0.00000 -0.00193 -0.00192 -7.19300 Y20 1.39155 -0.00001 0.00000 -0.00122 -0.00140 1.39015 Z20 1.86927 -0.00001 0.00000 0.00011 0.00051 1.86978 X21 -6.75347 0.00000 0.00000 -0.00159 -0.00175 -6.75522 Y21 3.97690 0.00000 0.00000 0.00016 0.00018 3.97709 Z21 -2.28811 0.00000 0.00000 0.00133 0.00183 -2.28628 X22 -4.95396 0.00000 0.00000 -0.00169 -0.00175 -4.95571 Y22 4.83016 0.00000 0.00000 -0.00052 -0.00062 4.82954 Z22 0.40996 0.00001 0.00000 0.00164 0.00212 0.41208 X23 -1.34167 0.00001 0.00000 -0.00165 -0.00172 -1.34339 Y23 8.57213 -0.00001 0.00000 -0.00007 -0.00017 8.57196 Z23 0.68347 -0.00001 0.00000 0.00030 0.00082 0.68429 X24 -0.98787 0.00000 0.00000 0.00025 0.00007 -0.98779 Y24 7.34122 0.00000 0.00000 -0.00024 -0.00019 7.34103 Z24 -2.40999 0.00000 0.00000 0.00072 0.00117 -2.40883 X25 1.41809 0.00001 0.00000 -0.00043 -0.00057 1.41752 Y25 9.27659 0.00000 0.00000 -0.00024 -0.00024 9.27636 Z25 -1.08842 0.00000 0.00000 0.00213 0.00258 -1.08584 X26 1.53839 0.00000 0.00000 -0.00281 -0.00274 1.53566 Y26 6.96772 -0.00001 0.00000 0.00293 0.00268 6.97040 Z26 4.20520 0.00000 0.00000 0.00135 0.00169 4.20689 X27 4.25445 0.00002 0.00000 -0.00084 -0.00084 4.25361 Y27 7.55594 0.00002 0.00000 -0.00149 -0.00165 7.55430 Z27 2.33839 -0.00001 0.00000 0.00255 0.00281 2.34119 X28 3.71799 0.00000 0.00000 -0.00504 -0.00499 3.71301 Y28 4.49580 0.00000 0.00000 0.00016 -0.00006 4.49574 Z28 3.59249 0.00001 0.00000 0.00515 0.00529 3.59778 X29 -9.08190 0.00000 0.00000 -0.00116 -0.00111 -9.08301 Y29 -5.51020 0.00000 0.00000 -0.00198 -0.00218 -5.51238 Z29 2.34544 0.00000 0.00000 -0.00264 -0.00250 2.34294 X30 -11.06475 0.00002 0.00000 -0.00038 -0.00041 -11.06516 Y30 -3.73162 0.00000 0.00000 -0.00172 -0.00184 -3.73345 Z30 0.30517 0.00001 0.00000 -0.00288 -0.00259 0.30259 X31 -9.46977 0.00000 0.00000 -0.00192 -0.00187 -9.47164 Y31 -2.22469 -0.00001 0.00000 -0.00224 -0.00247 -2.22716 Z31 2.84975 -0.00001 0.00000 -0.00183 -0.00152 2.84824 X32 -6.66625 0.00000 0.00000 0.00062 0.00052 -6.66572 Y32 -7.00274 0.00000 0.00000 -0.00017 -0.00017 -7.00291 Z32 -1.62960 0.00000 0.00000 -0.00182 -0.00184 -1.63144 X33 -5.16026 -0.00001 0.00000 0.00101 0.00084 -5.15943 Y33 -4.67693 0.00000 0.00000 0.00069 0.00078 -4.67615 Z33 -3.54089 0.00001 0.00000 -0.00047 -0.00044 -3.54133 X34 -8.51574 0.00002 0.00000 0.00129 0.00111 -8.51463 Y34 -5.05122 0.00000 0.00000 0.00016 0.00024 -5.05099 Z34 -3.63098 0.00001 0.00000 -0.00190 -0.00176 -3.63274 X35 -1.61104 0.00001 0.00000 -0.00117 -0.00132 -1.61236 Y35 -1.95323 0.00000 0.00000 0.00014 0.00021 -1.95302 Z35 -2.80261 0.00002 0.00000 0.00108 0.00111 -2.80150 X36 3.79895 0.00017 0.00000 0.00376 0.00379 3.80274 Y36 -1.02913 0.00007 0.00000 0.00538 0.00523 -1.02390 Z36 2.21421 -0.00004 0.00000 -0.00496 -0.00509 2.20912 X37 3.57957 -0.00001 0.00000 0.00447 0.00449 3.58406 Y37 1.00383 0.00013 0.00000 0.00580 0.00565 1.00948 Z37 2.21394 -0.00005 0.00000 -0.01162 -0.01164 2.20230 X38 1.99467 -0.00010 0.00000 0.00267 0.00274 1.99741 Y38 -2.41063 -0.00008 0.00000 0.00930 0.00908 -2.40155 Z38 3.42142 0.00001 0.00000 -0.00054 -0.00067 3.42075 X39 -1.53812 -0.00001 0.00000 -0.00120 -0.00128 -1.53940 Y39 -0.54957 0.00001 0.00000 0.00036 0.00032 -0.54925 Z39 -0.70896 0.00001 0.00000 0.00100 0.00109 -0.70788 X40 0.53127 -0.00002 0.00000 -0.00051 -0.00057 0.53070 Y40 -2.15808 -0.00001 0.00000 0.00124 0.00119 -2.15689 Z40 -0.17219 -0.00003 0.00000 0.00040 0.00034 -0.17185 X41 2.07788 0.00000 0.00000 0.00181 0.00190 2.07979 Y41 -4.44816 -0.00012 0.00000 0.00937 0.00914 -4.43901 Z41 3.56769 0.00002 0.00000 0.00584 0.00561 3.57329 X42 5.97605 -0.00001 0.00000 0.00258 0.00256 5.97860 Y42 -1.98146 0.00001 0.00000 0.00099 0.00092 -1.98054 Z42 0.82626 -0.00001 0.00000 -0.00379 -0.00405 0.82221 X43 7.37234 -0.00001 0.00000 0.00457 0.00449 7.37683 Y43 -0.26395 0.00002 0.00000 -0.00207 -0.00207 -0.26602 Z43 -0.62515 -0.00002 0.00000 -0.00582 -0.00605 -0.63120 X44 6.70653 -0.00002 0.00000 0.00020 0.00019 6.70672 Y44 -4.52551 -0.00002 0.00000 0.00020 0.00013 -4.52538 Z44 0.86347 0.00000 0.00000 -0.00033 -0.00073 0.86273 X45 9.44120 0.00001 0.00000 0.00495 0.00482 9.44601 Y45 -1.07118 0.00004 0.00000 -0.00555 -0.00548 -1.07665 Z45 -2.01990 -0.00001 0.00000 -0.00346 -0.00381 -2.02371 X46 6.78979 0.00000 0.00000 0.00641 0.00631 6.79611 Y46 1.70226 0.00003 0.00000 -0.00148 -0.00148 1.70077 Z46 -0.67144 -0.00001 0.00000 -0.00854 -0.00865 -0.68009 X47 8.77634 0.00001 0.00000 0.00063 0.00057 8.77691 Y47 -5.32465 -0.00002 0.00000 -0.00330 -0.00330 -5.32795 Z47 -0.52741 0.00001 0.00000 0.00204 0.00152 -0.52589 X48 5.66837 -0.00002 0.00000 -0.00182 -0.00178 5.66659 Y48 -5.88338 -0.00003 0.00000 0.00238 0.00225 -5.88113 Z48 1.99129 0.00002 0.00000 0.00065 0.00022 1.99151 X49 10.14584 0.00002 0.00000 0.00316 0.00304 10.14889 Y49 -3.60228 -0.00001 0.00000 -0.00617 -0.00610 -3.60839 Z49 -1.97309 -0.00002 0.00000 0.00072 0.00023 -1.97286 X50 10.50265 0.00002 0.00000 0.00672 0.00654 10.50919 Y50 0.27168 0.00003 0.00000 -0.00778 -0.00765 0.26403 Z50 -3.14375 -0.00002 0.00000 -0.00467 -0.00499 -3.14873 X51 9.33158 0.00001 0.00000 -0.00091 -0.00096 9.33062 Y51 -7.29517 -0.00004 0.00000 -0.00380 -0.00380 -7.29897 Z51 -0.48470 0.00000 0.00000 0.00500 0.00437 -0.48034 X52 11.76311 0.00004 0.00000 0.00389 0.00373 11.76684 Y52 -4.23689 -0.00001 0.00000 -0.00887 -0.00874 -4.24563 Z52 -3.05784 -0.00002 0.00000 0.00304 0.00246 -3.05539 X53 0.57158 -0.00009 0.00000 0.00337 0.00349 0.57507 Y53 -1.46148 0.00005 0.00000 0.01368 0.01341 -1.44807 Z53 4.53951 0.00007 0.00000 -0.00256 -0.00259 4.53692 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013406 0.001800 NO RMS Displacement 0.003121 0.001200 NO Predicted change in Energy=-6.186169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775825 1.419312 -1.370529 2 8 0 1.567828 2.295982 -0.580126 3 6 0 -0.478259 1.164742 -0.522870 4 8 0 -0.230822 1.858767 0.671831 5 6 0 -1.981876 -0.411232 0.738334 6 8 0 -2.535041 -1.703749 0.760692 7 6 0 -3.150420 0.465047 0.272835 8 8 0 -3.816322 -0.417222 -0.613941 9 6 0 -2.765491 1.764652 -0.408934 10 8 0 -1.600261 1.670281 -1.217557 11 6 0 0.006660 4.122440 -0.215585 12 6 0 1.485388 3.244387 1.620259 13 6 0 0.707823 2.900827 0.369991 14 6 0 -3.729828 -1.712919 -0.041967 15 6 0 -4.916296 -1.985084 0.872804 16 6 0 -3.600827 -2.727660 -1.157880 17 1 0 1.340110 0.505069 -1.547824 18 1 0 0.490324 1.877751 -2.319871 19 1 0 -1.650579 -0.134109 1.739847 20 1 0 -3.798002 0.706441 1.125158 21 1 0 -3.570380 2.080351 -1.071461 22 1 0 -2.619133 2.531210 0.357201 23 1 0 -0.712930 4.516499 0.504883 24 1 0 -0.523234 3.868867 -1.133232 25 1 0 0.746925 4.895058 -0.431301 26 1 0 0.813169 3.669445 2.367065 27 1 0 2.250455 3.984277 1.380188 28 1 0 1.968868 2.363680 2.041988 29 1 0 -4.788210 -2.949407 1.368476 30 1 0 -5.839830 -2.008756 0.290779 31 1 0 -4.998535 -1.212037 1.639328 32 1 0 -3.507220 -3.730536 -0.736416 33 1 0 -2.713613 -2.495120 -1.744766 34 1 0 -4.488571 -2.698189 -1.793275 35 8 0 -0.840442 -1.049793 -1.350691 36 6 0 2.024160 -0.555591 1.301368 37 1 0 1.905523 0.520112 1.299898 38 6 0 1.070899 -1.288465 1.941233 39 6 0 -0.803680 -0.309036 -0.241334 40 8 0 0.294117 -1.157349 0.040482 41 1 0 1.117423 -2.366680 2.019818 42 6 0 3.176837 -1.057253 0.566281 43 6 0 3.914168 -0.146449 -0.201145 44 6 0 3.565792 -2.402916 0.585011 45 6 0 5.010182 -0.570991 -0.939030 46 1 0 3.604039 0.893547 -0.224913 47 6 0 4.662325 -2.823193 -0.150814 48 1 0 3.017413 -3.123014 1.180996 49 6 0 5.385761 -1.909763 -0.914823 50 1 0 5.570776 0.141163 -1.533047 51 1 0 4.958165 -3.865460 -0.128809 52 1 0 6.242771 -2.243525 -1.488460 53 1 0 0.316953 -0.787117 2.532986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2929157 0.1484641 0.1129380 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 2827.7915879944 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 = 2827.7415005806 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= 1.69D-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 0.000268 0.000013 -0.000197 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 32749248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3296 378. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2644 2292. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287359 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000000443 0.000002690 0.000008151 2 8 -0.000000612 0.000003149 -0.000004920 3 6 0.000002291 -0.000001328 0.000002636 4 8 0.000000022 0.000001058 0.000008624 5 6 0.000005818 -0.000006523 -0.000006655 6 8 0.000017986 -0.000008560 0.000011487 7 6 0.000000988 0.000006014 -0.000002548 8 8 -0.000014163 0.000003544 -0.000015349 9 6 -0.000002517 0.000000827 0.000001897 10 8 -0.000001337 0.000003224 -0.000003625 11 6 0.000000385 0.000003374 0.000002326 12 6 -0.000004779 0.000001083 0.000004253 13 6 0.000001794 -0.000001655 0.000009848 14 6 -0.000001861 0.000002377 -0.000000293 15 6 0.000004241 -0.000004497 -0.000001102 16 6 0.000009265 -0.000006746 -0.000007960 17 1 0.000006946 -0.000006073 0.000000180 18 1 -0.000000949 0.000003431 -0.000005435 19 1 0.000002438 0.000000666 0.000011040 20 1 -0.000005295 0.000003038 0.000008409 21 1 -0.000000746 -0.000000398 -0.000001289 22 1 -0.000001581 -0.000001698 -0.000000811 23 1 -0.000001917 0.000001343 0.000003636 24 1 -0.000000711 0.000000328 -0.000000696 25 1 -0.000000380 -0.000000895 0.000001778 26 1 0.000001492 -0.000000905 0.000000668 27 1 -0.000005570 -0.000003362 0.000004332 28 1 -0.000002971 -0.000001814 0.000000475 29 1 0.000002994 -0.000005726 0.000002302 30 1 -0.000016603 0.000001416 -0.000010517 31 1 -0.000002638 0.000009948 0.000013010 32 1 0.000002728 -0.000005622 0.000001788 33 1 0.000007833 -0.000001581 -0.000006330 34 1 -0.000012842 0.000001335 -0.000010465 35 8 -0.000015462 0.000011666 -0.000011871 36 6 -0.000113108 -0.000045324 0.000047994 37 1 0.000000957 -0.000019313 0.000000467 38 6 0.000056897 0.000064487 -0.000053854 39 6 0.000009522 -0.000016001 -0.000013401 40 8 0.000015157 0.000005764 0.000025763 41 1 0.000002385 0.000013891 -0.000002207 42 6 0.000004384 -0.000004498 0.000001486 43 6 0.000014946 -0.000004193 -0.000007726 44 6 0.000018680 -0.000008100 -0.000009723 45 6 -0.000002994 -0.000010483 0.000004069 46 1 0.000003982 -0.000008235 -0.000000232 47 6 -0.000008335 0.000004627 0.000004755 48 1 0.000004551 0.000002421 -0.000001882 49 6 0.000005992 0.000013430 -0.000006437 50 1 -0.000001575 -0.000002884 0.000000420 51 1 -0.000003550 0.000009867 0.000000192 52 1 -0.000022314 0.000011808 0.000011107 53 1 0.000039690 -0.000010392 -0.000007764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113108 RMS 0.000015353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 41 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 9 10 11 12 13 20 21 22 23 24 25 26 27 28 29 30 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.12370 0.00007 0.00026 0.00044 0.00057 Eigenvalues --- 0.00092 0.00121 0.00166 0.00175 0.00191 Eigenvalues --- 0.00196 0.00258 0.00281 0.00307 0.00381 Eigenvalues --- 0.00458 0.00573 0.00610 0.00662 0.00834 Eigenvalues --- 0.00848 0.00906 0.01204 0.01465 0.01503 Eigenvalues --- 0.01524 0.01895 0.01922 0.02179 0.02591 Eigenvalues --- 0.02650 0.03001 0.03080 0.03285 0.03454 Eigenvalues --- 0.03499 0.03770 0.03968 0.04354 0.04618 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05816 0.05904 0.05956 Eigenvalues --- 0.06241 0.06512 0.06567 0.06749 0.06976 Eigenvalues --- 0.07290 0.07548 0.07820 0.08164 0.08670 Eigenvalues --- 0.08893 0.09360 0.09635 0.09801 0.10261 Eigenvalues --- 0.10352 0.10515 0.10602 0.10711 0.11144 Eigenvalues --- 0.11484 0.11812 0.11978 0.12459 0.12799 Eigenvalues --- 0.13100 0.13312 0.13765 0.14719 0.14976 Eigenvalues --- 0.15664 0.16514 0.17802 0.18470 0.18538 Eigenvalues --- 0.19427 0.19741 0.20736 0.20761 0.21154 Eigenvalues --- 0.21969 0.22389 0.23105 0.23521 0.24406 Eigenvalues --- 0.24815 0.26222 0.26866 0.30792 0.32659 Eigenvalues --- 0.33176 0.36522 0.37692 0.37957 0.42004 Eigenvalues --- 0.43992 0.45691 0.45935 0.49142 0.49740 Eigenvalues --- 0.50207 0.53130 0.55253 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63410 0.66657 Eigenvalues --- 0.68512 0.69091 0.72262 0.74558 0.75786 Eigenvalues --- 0.76205 0.78576 0.78841 0.79213 0.80702 Eigenvalues --- 0.80969 0.83277 0.83836 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90119 0.91453 0.93387 0.94090 Eigenvalues --- 1.00763 1.02756 1.04094 1.10787 1.14104 Eigenvalues --- 1.28875 1.30678 1.33389 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71888 0.41028 -0.23342 -0.22828 -0.22157 Z38 Y39 Z35 Y35 Y40 1 -0.21366 -0.14507 -0.13270 0.12868 0.12766 RFO step: Lambda0=6.723875047D-09 Lambda=-4.74166956D-07. Linear search not attempted -- option 19 set. TrRot= 0.000122 -0.000017 -0.000068 -1.214121 0.000076 1.214112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45458 0.00000 0.00000 0.00102 0.00109 1.45567 Y1 2.70453 0.00000 0.00000 0.00441 0.00458 2.70912 Z1 -2.84774 0.00001 0.00000 0.00360 0.00369 -2.84406 X2 2.95552 0.00000 0.00000 -0.00117 -0.00105 2.95447 Y2 4.36008 0.00000 0.00000 0.00352 0.00358 4.36366 Z2 -1.35715 0.00000 0.00000 0.00678 0.00694 -1.35020 X3 -0.91682 0.00000 0.00000 -0.00055 -0.00045 -0.91727 Y3 2.23305 0.00000 0.00000 0.00203 0.00211 2.23517 Z3 -1.24531 0.00000 0.00000 0.00061 0.00073 -1.24458 X4 -0.44600 0.00000 0.00000 -0.00435 -0.00418 -0.45018 Y4 3.54776 0.00000 0.00000 0.00174 0.00165 3.54941 Z4 1.00983 0.00001 0.00000 0.00156 0.00175 1.01158 X5 -3.76665 0.00001 0.00000 0.00053 0.00067 -3.76598 Y5 -0.73268 -0.00001 0.00000 0.00060 0.00053 -0.73215 Z5 1.14347 -0.00001 0.00000 -0.00065 -0.00067 1.14280 X6 -4.81860 0.00002 0.00000 0.00212 0.00224 -4.81636 Y6 -3.17225 -0.00001 0.00000 -0.00009 -0.00015 -3.17241 Z6 1.19039 0.00001 0.00000 -0.00053 -0.00070 1.18969 X7 -5.97025 0.00000 0.00000 -0.00014 0.00000 -5.97025 Y7 0.92749 0.00001 0.00000 -0.00093 -0.00092 0.92657 Z7 0.26021 0.00000 0.00000 -0.00243 -0.00228 0.25793 X8 -7.23290 -0.00001 0.00000 0.00145 0.00153 -7.23137 Y8 -0.73965 0.00000 0.00000 -0.00240 -0.00225 -0.74190 Z8 -1.41245 -0.00002 0.00000 -0.00229 -0.00222 -1.41467 X9 -5.23600 0.00000 0.00000 -0.00139 -0.00127 -5.23727 Y9 3.37885 0.00000 0.00000 -0.00105 -0.00095 3.37790 Z9 -1.03289 0.00000 0.00000 -0.00349 -0.00318 -1.03606 X10 -3.03431 0.00000 0.00000 0.00015 0.00023 -3.03408 Y10 3.19153 0.00000 0.00000 0.00044 0.00063 3.19217 Z10 -2.56028 0.00000 0.00000 -0.00150 -0.00126 -2.56154 X11 0.01461 0.00000 0.00000 -0.00316 -0.00299 0.01162 Y11 7.82092 0.00000 0.00000 0.00244 0.00247 7.82339 Z11 -0.67552 0.00000 0.00000 0.00351 0.00400 -0.67152 X12 2.80399 0.00000 0.00000 -0.00849 -0.00824 2.79575 Y12 6.16093 0.00000 0.00000 0.00172 0.00148 6.16241 Z12 2.79741 0.00000 0.00000 0.00768 0.00797 2.80538 X13 1.33319 0.00000 0.00000 -0.00425 -0.00407 1.32912 Y13 5.51102 0.00000 0.00000 0.00245 0.00239 5.51341 Z13 0.43581 0.00001 0.00000 0.00490 0.00519 0.44100 X14 -7.07624 0.00000 0.00000 0.00240 0.00248 -7.07376 Y14 -3.18646 0.00000 0.00000 -0.00181 -0.00174 -3.18820 Z14 -0.32672 0.00000 0.00000 -0.00115 -0.00126 -0.32797 X15 -9.31998 0.00000 0.00000 0.00202 0.00215 -9.31783 Y15 -3.69128 0.00000 0.00000 -0.00191 -0.00195 -3.69323 Z15 1.40263 0.00000 0.00000 -0.00147 -0.00156 1.40107 X16 -6.83736 0.00001 0.00000 0.00401 0.00402 -6.83334 Y16 -5.10885 -0.00001 0.00000 -0.00271 -0.00250 -5.11135 Z16 -2.43166 -0.00001 0.00000 -0.00031 -0.00056 -2.43222 X17 2.51629 0.00001 0.00000 0.00203 0.00208 2.51837 Y17 0.97332 -0.00001 0.00000 0.00514 0.00533 0.97865 Z17 -3.17921 0.00000 0.00000 0.00307 0.00300 -3.17621 X18 0.91767 0.00000 0.00000 0.00267 0.00270 0.92037 Y18 3.56877 0.00000 0.00000 0.00595 0.00626 3.57503 Z18 -4.64353 -0.00001 0.00000 0.00383 0.00400 -4.63953 X19 -3.13945 0.00000 0.00000 -0.00071 -0.00051 -3.13996 Y19 -0.20696 0.00000 0.00000 0.00134 0.00114 -0.20582 Z19 3.03511 0.00001 0.00000 -0.00040 -0.00040 3.03472 X20 -7.19300 -0.00001 0.00000 -0.00112 -0.00094 -7.19394 Y20 1.39015 0.00000 0.00000 -0.00087 -0.00096 1.38919 Z20 1.86978 0.00001 0.00000 -0.00313 -0.00291 1.86687 X21 -6.75522 0.00000 0.00000 -0.00095 -0.00085 -6.75607 Y21 3.97709 0.00000 0.00000 -0.00364 -0.00343 3.97365 Z21 -2.28628 0.00000 0.00000 -0.00519 -0.00480 -2.29108 X22 -4.95571 0.00000 0.00000 -0.00418 -0.00400 -4.95971 Y22 4.82954 0.00000 0.00000 0.00024 0.00023 4.82977 Z22 0.41208 0.00000 0.00000 -0.00435 -0.00394 0.40813 X23 -1.34339 0.00000 0.00000 -0.00541 -0.00520 -1.34859 Y23 8.57196 0.00000 0.00000 0.00177 0.00172 8.57368 Z23 0.68429 0.00000 0.00000 0.00164 0.00222 0.68651 X24 -0.98779 0.00000 0.00000 -0.00042 -0.00030 -0.98809 Y24 7.34103 0.00000 0.00000 0.00264 0.00280 7.34383 Z24 -2.40883 0.00000 0.00000 0.00186 0.00234 -2.40648 X25 1.41752 0.00000 0.00000 -0.00289 -0.00271 1.41480 Y25 9.27636 0.00000 0.00000 0.00287 0.00292 9.27928 Z25 -1.08584 0.00000 0.00000 0.00597 0.00653 -1.07931 X26 1.53566 0.00000 0.00000 -0.01061 -0.01032 1.52534 Y26 6.97040 0.00000 0.00000 0.00365 0.00332 6.97372 Z26 4.20689 0.00000 0.00000 0.00463 0.00501 4.21190 X27 4.25361 -0.00001 0.00000 -0.00596 -0.00572 4.24789 Y27 7.55430 0.00000 0.00000 -0.00008 -0.00031 7.55399 Z27 2.34119 0.00000 0.00000 0.01041 0.01076 2.35196 X28 3.71301 0.00000 0.00000 -0.01251 -0.01225 3.70075 Y28 4.49574 0.00000 0.00000 0.00080 0.00050 4.49624 Z28 3.59778 0.00000 0.00000 0.01031 0.01047 3.60825 X29 -9.08301 0.00000 0.00000 0.00221 0.00235 -9.08066 Y29 -5.51238 -0.00001 0.00000 -0.00172 -0.00183 -5.51421 Z29 2.34294 0.00000 0.00000 -0.00106 -0.00128 2.34166 X30 -11.06516 -0.00002 0.00000 0.00209 0.00219 -11.06297 Y30 -3.73345 0.00000 0.00000 -0.00232 -0.00226 -3.73572 Z30 0.30259 -0.00001 0.00000 -0.00190 -0.00194 0.30065 X31 -9.47164 0.00000 0.00000 0.00145 0.00163 -9.47001 Y31 -2.22716 0.00001 0.00000 -0.00161 -0.00175 -2.22891 Z31 2.84824 0.00001 0.00000 -0.00160 -0.00158 2.84665 X32 -6.66572 0.00000 0.00000 0.00486 0.00488 -6.66085 Y32 -7.00291 -0.00001 0.00000 -0.00225 -0.00209 -7.00501 Z32 -1.63144 0.00000 0.00000 0.00066 0.00027 -1.63117 X33 -5.15943 0.00001 0.00000 0.00416 0.00414 -5.15528 Y33 -4.67615 0.00000 0.00000 -0.00239 -0.00211 -4.67827 Z33 -3.54133 -0.00001 0.00000 -0.00011 -0.00038 -3.54171 X34 -8.51463 -0.00001 0.00000 0.00418 0.00416 -8.51047 Y34 -5.05099 0.00000 0.00000 -0.00416 -0.00385 -5.05483 Z34 -3.63274 -0.00001 0.00000 -0.00081 -0.00101 -3.63375 X35 -1.61236 -0.00002 0.00000 0.00299 0.00302 -1.60934 Y35 -1.95302 0.00001 0.00000 0.00075 0.00094 -1.95208 Z35 -2.80150 -0.00001 0.00000 0.00099 0.00083 -2.80067 X36 3.80274 -0.00011 0.00000 0.00466 0.00483 3.80757 Y36 -1.02390 -0.00005 0.00000 0.00663 0.00643 -1.01747 Z36 2.20912 0.00005 0.00000 -0.00357 -0.00381 2.20531 X37 3.58406 0.00000 0.00000 0.00787 0.00806 3.59212 Y37 1.00948 -0.00002 0.00000 0.00688 0.00667 1.01615 Z37 2.20230 0.00000 0.00000 -0.00970 -0.00979 2.19251 X38 1.99741 0.00006 0.00000 0.00514 0.00533 2.00275 Y38 -2.40155 0.00006 0.00000 0.01303 0.01275 -2.38880 Z38 3.42075 -0.00005 0.00000 0.00314 0.00285 3.42360 X39 -1.53940 0.00001 0.00000 0.00131 0.00140 -1.53800 Y39 -0.54925 -0.00002 0.00000 0.00164 0.00168 -0.54757 Z39 -0.70788 -0.00001 0.00000 0.00036 0.00029 -0.70758 X40 0.53070 0.00002 0.00000 0.00248 0.00258 0.53329 Y40 -2.15689 0.00001 0.00000 0.00382 0.00382 -2.15308 Z40 -0.17185 0.00003 0.00000 0.00198 0.00175 -0.17010 X41 2.07979 0.00000 0.00000 0.00274 0.00292 2.08271 Y41 -4.43901 0.00001 0.00000 0.01345 0.01316 -4.42585 Z41 3.57329 0.00000 0.00000 0.00970 0.00927 3.58256 X42 5.97860 0.00000 0.00000 0.00227 0.00240 5.98100 Y42 -1.98054 0.00000 0.00000 0.00002 -0.00011 -1.98065 Z42 0.82221 0.00000 0.00000 -0.00296 -0.00333 0.81888 X43 7.37683 0.00001 0.00000 0.00364 0.00374 7.38057 Y43 -0.26602 0.00000 0.00000 -0.00513 -0.00517 -0.27119 Z43 -0.63120 -0.00001 0.00000 -0.00772 -0.00800 -0.63920 X44 6.70672 0.00002 0.00000 -0.00153 -0.00142 6.70530 Y44 -4.52538 -0.00001 0.00000 -0.00107 -0.00120 -4.52659 Z44 0.86273 -0.00001 0.00000 0.00162 0.00105 0.86379 X45 9.44601 0.00000 0.00000 0.00061 0.00067 9.44668 Y45 -1.07665 -0.00001 0.00000 -0.01121 -0.01116 -1.08781 Z45 -2.02371 0.00000 0.00000 -0.00861 -0.00901 -2.03271 X46 6.79611 0.00000 0.00000 0.00732 0.00744 6.80354 Y46 1.70077 -0.00001 0.00000 -0.00413 -0.00415 1.69662 Z46 -0.68009 0.00000 0.00000 -0.01025 -0.01038 -0.69047 X47 8.77691 -0.00001 0.00000 -0.00453 -0.00447 8.77244 Y47 -5.32795 0.00000 0.00000 -0.00714 -0.00719 -5.33514 Z47 -0.52589 0.00000 0.00000 0.00073 0.00005 -0.52584 X48 5.66659 0.00000 0.00000 -0.00230 -0.00218 5.66441 Y48 -5.88113 0.00000 0.00000 0.00290 0.00269 -5.87844 Z48 1.99151 0.00000 0.00000 0.00567 0.00503 1.99655 X49 10.14889 0.00001 0.00000 -0.00374 -0.00370 10.14519 Y49 -3.60839 0.00001 0.00000 -0.01227 -0.01223 -3.62061 Z49 -1.97286 -0.00001 0.00000 -0.00462 -0.00521 -1.97807 X50 10.50919 0.00000 0.00000 0.00146 0.00150 10.51069 Y50 0.26403 0.00000 0.00000 -0.01520 -0.01508 0.24895 Z50 -3.14873 0.00000 0.00000 -0.01255 -0.01288 -3.16161 X51 9.33062 0.00000 0.00000 -0.00763 -0.00759 9.32303 Y51 -7.29897 0.00001 0.00000 -0.00794 -0.00800 -7.30697 Z51 -0.48034 0.00000 0.00000 0.00398 0.00315 -0.47719 X52 11.76684 -0.00002 0.00000 -0.00653 -0.00652 11.76032 Y52 -4.24563 0.00001 0.00000 -0.01707 -0.01697 -4.26260 Z52 -3.05539 0.00001 0.00000 -0.00571 -0.00640 -3.06178 X53 0.57507 0.00004 0.00000 0.00825 0.00848 0.58355 Y53 -1.44807 -0.00001 0.00000 0.01887 0.01852 -1.42955 Z53 4.53692 -0.00001 0.00000 0.00176 0.00158 4.53850 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.018520 0.001800 NO RMS Displacement 0.005200 0.001200 NO Predicted change in Energy=-2.674216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775248 1.421013 -1.369859 2 8 0 1.565309 2.298585 -0.578520 3 6 0 -0.479522 1.164931 -0.523647 4 8 0 -0.234759 1.860094 0.670936 5 6 0 -1.981364 -0.411875 0.738220 6 8 0 -2.532625 -1.705189 0.761789 7 6 0 -3.150940 0.462202 0.270883 8 8 0 -3.815206 -0.422202 -0.615057 9 6 0 -2.767694 1.761431 -0.412609 10 8 0 -1.601509 1.668069 -1.220003 11 6 0 0.001561 4.123516 -0.217508 12 6 0 1.478051 3.247978 1.621460 13 6 0 0.703106 2.903022 0.369979 14 6 0 -3.727190 -1.716988 -0.041281 15 6 0 -4.913703 -1.989341 0.873477 16 6 0 -3.596413 -2.733125 -1.155808 17 1 0 1.340832 0.507459 -1.546553 18 1 0 0.490312 1.879164 -2.319521 19 1 0 -1.651031 -0.133169 1.739639 20 1 0 -3.799309 0.703879 1.122566 21 1 0 -3.572550 2.074493 -1.076390 22 1 0 -2.623501 2.529491 0.352377 23 1 0 -0.719600 4.517289 0.501552 24 1 0 -0.526604 3.868776 -1.135836 25 1 0 0.741350 4.896774 -0.432576 26 1 0 0.804295 3.674188 2.366210 27 1 0 2.243865 3.987323 1.382210 28 1 0 1.960097 2.367560 2.045431 29 1 0 -4.784761 -2.953002 1.370263 30 1 0 -5.837133 -2.014525 0.291177 31 1 0 -4.996941 -1.215502 1.639214 32 1 0 -3.501566 -3.735289 -0.732902 33 1 0 -2.709268 -2.500222 -1.742735 34 1 0 -4.484040 -2.705732 -1.791563 35 8 0 -0.837939 -1.051335 -1.349257 36 6 0 2.026922 -0.549219 1.300154 37 1 0 1.909096 0.526525 1.294442 38 6 0 1.074455 -1.278906 1.944174 39 6 0 -0.802766 -0.309060 -0.240914 40 8 0 0.296325 -1.155052 0.042626 41 1 0 1.120593 -2.356793 2.027228 42 6 0 3.178816 -1.054112 0.565935 43 6 0 3.916188 -0.146128 -0.204790 44 6 0 3.566868 -2.400021 0.588356 45 6 0 5.011017 -0.573664 -0.942677 46 1 0 3.607152 0.894130 -0.230880 47 6 0 4.662225 -2.823290 -0.147471 48 1 0 3.018619 -3.117927 1.187106 49 6 0 5.385399 -1.912675 -0.915097 50 1 0 5.571529 0.136294 -1.539392 51 1 0 4.957281 -3.865722 -0.122765 52 1 0 6.241260 -2.248807 -1.488944 53 1 0 0.321685 -0.774540 2.534682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926612 0.1484924 0.1129344 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 2827.6976988141 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 = 2827.6476150012 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= 1.69D-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 0.000426 0.000032 -0.000411 Ang= 0.07 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= 32610627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3255 350. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3256 349. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287350 A.U. after 9 cycles NFock= 9 Conv=0.84D-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 -0.000003273 0.000000160 -0.000004741 2 8 -0.000005867 0.000009606 0.000012850 3 6 -0.000000769 -0.000001642 -0.000002400 4 8 0.000005201 0.000006819 0.000002262 5 6 -0.000008410 0.000002167 0.000008171 6 8 -0.000025292 -0.000000245 -0.000016560 7 6 -0.000000245 -0.000009574 0.000005116 8 8 0.000019329 0.000001328 0.000010309 9 6 0.000003124 -0.000008258 0.000001897 10 8 -0.000005191 -0.000001474 -0.000004462 11 6 0.000003092 -0.000006311 0.000010435 12 6 0.000000485 -0.000002637 0.000003593 13 6 -0.000002513 0.000006863 -0.000002213 14 6 0.000003486 -0.000004199 -0.000000159 15 6 -0.000012380 0.000007701 -0.000001726 16 6 -0.000007057 0.000013828 -0.000003115 17 1 0.000004131 -0.000006682 -0.000005280 18 1 -0.000003144 -0.000000714 -0.000001622 19 1 -0.000000651 -0.000002599 -0.000008391 20 1 0.000005568 -0.000003856 -0.000009083 21 1 -0.000012117 0.000006613 -0.000009054 22 1 0.000000160 0.000011142 0.000014650 23 1 0.000000702 -0.000002377 -0.000000394 24 1 -0.000003177 -0.000000604 -0.000001383 25 1 -0.000000773 -0.000000667 0.000003809 26 1 -0.000003208 0.000000427 0.000005356 27 1 0.000008026 0.000005230 -0.000003037 28 1 0.000003070 -0.000001771 0.000001899 29 1 -0.000005568 0.000005826 -0.000004575 30 1 0.000036932 -0.000003421 0.000019349 31 1 0.000003404 -0.000026729 -0.000029807 32 1 -0.000001318 -0.000000465 -0.000002736 33 1 -0.000016327 0.000001442 0.000009406 34 1 0.000021476 -0.000000692 0.000010674 35 8 0.000027440 -0.000020567 0.000008308 36 6 0.000167895 0.000052310 -0.000047237 37 1 -0.000002093 0.000000186 0.000005082 38 6 -0.000077172 -0.000091356 0.000041923 39 6 -0.000011735 0.000025412 0.000026561 40 8 -0.000018561 -0.000006413 -0.000038236 41 1 -0.000000184 0.000004963 0.000002306 42 6 -0.000002595 -0.000013338 -0.000007516 43 6 -0.000007302 -0.000005967 0.000000015 44 6 -0.000016383 0.000028990 -0.000001603 45 6 -0.000005366 -0.000003918 -0.000000590 46 1 -0.000005865 0.000000142 -0.000005139 47 6 -0.000002452 0.000003978 -0.000004205 48 1 -0.000004056 0.000004764 -0.000007894 49 6 -0.000009270 0.000007769 0.000007431 50 1 -0.000000207 -0.000002441 0.000004096 51 1 -0.000002205 0.000014056 -0.000000096 52 1 0.000017741 -0.000004894 -0.000004378 53 1 -0.000048539 0.000012088 0.000012133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167895 RMS 0.000020591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 42 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 9 10 11 12 13 21 22 23 24 25 26 27 28 30 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.12372 0.00007 0.00027 0.00039 0.00055 Eigenvalues --- 0.00090 0.00121 0.00166 0.00174 0.00191 Eigenvalues --- 0.00197 0.00258 0.00281 0.00307 0.00381 Eigenvalues --- 0.00460 0.00573 0.00609 0.00663 0.00833 Eigenvalues --- 0.00848 0.00905 0.01204 0.01465 0.01503 Eigenvalues --- 0.01525 0.01895 0.01922 0.02182 0.02591 Eigenvalues --- 0.02651 0.03003 0.03082 0.03286 0.03457 Eigenvalues --- 0.03499 0.03770 0.03969 0.04355 0.04619 Eigenvalues --- 0.04687 0.05091 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05816 0.05904 0.05957 Eigenvalues --- 0.06241 0.06513 0.06568 0.06749 0.06976 Eigenvalues --- 0.07290 0.07549 0.07821 0.08164 0.08671 Eigenvalues --- 0.08893 0.09360 0.09635 0.09801 0.10261 Eigenvalues --- 0.10353 0.10515 0.10602 0.10711 0.11144 Eigenvalues --- 0.11484 0.11812 0.11978 0.12460 0.12804 Eigenvalues --- 0.13100 0.13313 0.13766 0.14719 0.14976 Eigenvalues --- 0.15664 0.16515 0.17802 0.18470 0.18541 Eigenvalues --- 0.19429 0.19741 0.20736 0.20761 0.21155 Eigenvalues --- 0.21970 0.22390 0.23105 0.23521 0.24406 Eigenvalues --- 0.24815 0.26222 0.26866 0.30792 0.32665 Eigenvalues --- 0.33176 0.36522 0.37692 0.37958 0.42003 Eigenvalues --- 0.43993 0.45691 0.45936 0.49142 0.49742 Eigenvalues --- 0.50208 0.53130 0.55252 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63410 0.66657 Eigenvalues --- 0.68512 0.69091 0.72262 0.74558 0.75786 Eigenvalues --- 0.76205 0.78576 0.78842 0.79212 0.80703 Eigenvalues --- 0.80969 0.83277 0.83836 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87623 0.88606 Eigenvalues --- 0.89596 0.90119 0.91454 0.93388 0.94093 Eigenvalues --- 1.00765 1.02756 1.04098 1.10787 1.14104 Eigenvalues --- 1.28878 1.30678 1.33391 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71884 0.41016 -0.23373 -0.22783 -0.22164 Z38 Y39 Z35 Y35 Y40 1 -0.21375 -0.14512 -0.13274 0.12867 0.12747 RFO step: Lambda0=1.454438868D-08 Lambda=-3.73481639D-07. Linear search not attempted -- option 19 set. TrRot= -0.000037 0.000053 0.000086 -0.000002 0.000007 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45567 0.00000 0.00000 -0.00114 -0.00118 1.45449 Y1 2.70912 0.00000 0.00000 0.00008 0.00013 2.70924 Z1 -2.84406 0.00000 0.00000 -0.00073 -0.00065 -2.84470 X2 2.95447 -0.00001 0.00000 -0.00039 -0.00042 2.95405 Y2 4.36366 0.00001 0.00000 0.00037 0.00041 4.36407 Z2 -1.35020 0.00001 0.00000 -0.00173 -0.00167 -1.35187 X3 -0.91727 0.00000 0.00000 -0.00041 -0.00044 -0.91771 Y3 2.23517 0.00000 0.00000 0.00045 0.00050 2.23567 Z3 -1.24458 0.00000 0.00000 0.00051 0.00060 -1.24398 X4 -0.45018 0.00001 0.00000 0.00090 0.00089 -0.44929 Y4 3.54941 0.00001 0.00000 0.00054 0.00060 3.55001 Z4 1.01158 0.00000 0.00000 0.00023 0.00032 1.01190 X5 -3.76598 -0.00001 0.00000 -0.00013 -0.00016 -3.76614 Y5 -0.73215 0.00000 0.00000 -0.00013 -0.00006 -0.73221 Z5 1.14280 0.00001 0.00000 0.00072 0.00083 1.14363 X6 -4.81636 -0.00003 0.00000 0.00010 0.00006 -4.81630 Y6 -3.17241 0.00000 0.00000 -0.00025 -0.00018 -3.17258 Z6 1.18969 -0.00002 0.00000 0.00025 0.00037 1.19006 X7 -5.97025 0.00000 0.00000 -0.00029 -0.00032 -5.97057 Y7 0.92657 -0.00001 0.00000 -0.00033 -0.00025 0.92631 Z7 0.25793 0.00001 0.00000 0.00112 0.00125 0.25918 X8 -7.23137 0.00002 0.00000 0.00035 0.00030 -7.23107 Y8 -0.74190 0.00000 0.00000 -0.00003 0.00006 -0.74185 Z8 -1.41467 0.00001 0.00000 0.00042 0.00055 -1.41411 X9 -5.23727 0.00000 0.00000 -0.00047 -0.00050 -5.23778 Y9 3.37790 -0.00001 0.00000 0.00028 0.00035 3.37826 Z9 -1.03606 0.00000 0.00000 0.00221 0.00233 -1.03373 X10 -3.03408 -0.00001 0.00000 -0.00097 -0.00101 -3.03509 Y10 3.19217 0.00000 0.00000 0.00063 0.00070 3.19286 Z10 -2.56154 0.00000 0.00000 0.00144 0.00154 -2.56000 X11 0.01162 0.00000 0.00000 -0.00018 -0.00018 0.01144 Y11 7.82339 -0.00001 0.00000 0.00032 0.00037 7.82376 Z11 -0.67152 0.00001 0.00000 -0.00037 -0.00029 -0.67181 X12 2.79575 0.00000 0.00000 0.00216 0.00217 2.79792 Y12 6.16241 0.00000 0.00000 0.00095 0.00099 6.16341 Z12 2.80538 0.00000 0.00000 -0.00200 -0.00193 2.80345 X13 1.32912 0.00000 0.00000 0.00060 0.00059 1.32972 Y13 5.51341 0.00001 0.00000 0.00051 0.00056 5.51396 Z13 0.44100 0.00000 0.00000 -0.00097 -0.00089 0.44011 X14 -7.07376 0.00000 0.00000 0.00070 0.00064 -7.07312 Y14 -3.18820 0.00000 0.00000 -0.00042 -0.00033 -3.18853 Z14 -0.32797 0.00000 0.00000 -0.00042 -0.00029 -0.32826 X15 -9.31783 -0.00001 0.00000 0.00046 0.00041 -9.31742 Y15 -3.69323 0.00001 0.00000 -0.00187 -0.00178 -3.69501 Z15 1.40107 0.00000 0.00000 -0.00134 -0.00120 1.39987 X16 -6.83334 -0.00001 0.00000 0.00173 0.00166 -6.83168 Y16 -5.11135 0.00001 0.00000 0.00046 0.00054 -5.11081 Z16 -2.43222 0.00000 0.00000 -0.00097 -0.00084 -2.43306 X17 2.51837 0.00000 0.00000 -0.00131 -0.00136 2.51701 Y17 0.97865 -0.00001 0.00000 -0.00002 0.00002 0.97867 Z17 -3.17621 -0.00001 0.00000 -0.00092 -0.00085 -3.17706 X18 0.92037 0.00000 0.00000 -0.00203 -0.00208 0.91829 Y18 3.57503 0.00000 0.00000 -0.00029 -0.00024 3.57479 Z18 -4.63953 0.00000 0.00000 -0.00065 -0.00057 -4.64010 X19 -3.13996 0.00000 0.00000 -0.00016 -0.00018 -3.14014 Y19 -0.20582 0.00000 0.00000 -0.00044 -0.00038 -0.20620 Z19 3.03472 -0.00001 0.00000 0.00077 0.00088 3.03560 X20 -7.19394 0.00001 0.00000 -0.00055 -0.00057 -7.19451 Y20 1.38919 0.00000 0.00000 -0.00118 -0.00109 1.38810 Z20 1.86687 -0.00001 0.00000 0.00111 0.00124 1.86811 X21 -6.75607 -0.00001 0.00000 -0.00081 -0.00084 -6.75691 Y21 3.97365 0.00001 0.00000 0.00128 0.00136 3.97502 Z21 -2.29108 -0.00001 0.00000 0.00296 0.00309 -2.28799 X22 -4.95971 0.00000 0.00000 0.00019 0.00018 -4.95954 Y22 4.82977 0.00001 0.00000 -0.00053 -0.00045 4.82932 Z22 0.40813 0.00001 0.00000 0.00302 0.00314 0.41127 X23 -1.34859 0.00000 0.00000 0.00022 0.00023 -1.34836 Y23 8.57368 0.00000 0.00000 0.00000 0.00006 8.57373 Z23 0.68651 0.00000 0.00000 0.00019 0.00029 0.68679 X24 -0.98809 0.00000 0.00000 -0.00081 -0.00083 -0.98892 Y24 7.34383 0.00000 0.00000 0.00022 0.00028 7.34411 Z24 -2.40648 0.00000 0.00000 0.00001 0.00010 -2.40638 X25 1.41480 0.00000 0.00000 -0.00061 -0.00061 1.41420 Y25 9.27928 0.00000 0.00000 0.00059 0.00064 9.27991 Z25 -1.07931 0.00000 0.00000 -0.00084 -0.00076 -1.08008 X26 1.52534 0.00000 0.00000 0.00312 0.00314 1.52848 Y26 6.97372 0.00000 0.00000 0.00105 0.00109 6.97482 Z26 4.21190 0.00001 0.00000 -0.00116 -0.00109 4.21082 X27 4.24789 0.00001 0.00000 0.00175 0.00176 4.24965 Y27 7.55399 0.00001 0.00000 0.00101 0.00104 7.55504 Z27 2.35196 0.00000 0.00000 -0.00331 -0.00325 2.34871 X28 3.70075 0.00000 0.00000 0.00300 0.00300 3.70376 Y28 4.49624 0.00000 0.00000 0.00122 0.00125 4.49749 Z28 3.60825 0.00000 0.00000 -0.00241 -0.00235 3.60590 X29 -9.08066 -0.00001 0.00000 0.00112 0.00107 -9.07959 Y29 -5.51421 0.00001 0.00000 -0.00172 -0.00162 -5.51583 Z29 2.34166 0.00000 0.00000 -0.00133 -0.00118 2.34048 X30 -11.06297 0.00004 0.00000 0.00111 0.00106 -11.06191 Y30 -3.73572 0.00000 0.00000 -0.00301 -0.00291 -3.73863 Z30 0.30065 0.00002 0.00000 -0.00194 -0.00178 0.29887 X31 -9.47001 0.00000 0.00000 -0.00102 -0.00105 -9.47105 Y31 -2.22891 -0.00003 0.00000 -0.00209 -0.00200 -2.23091 Z31 2.84665 -0.00003 0.00000 -0.00156 -0.00142 2.84524 X32 -6.66085 0.00000 0.00000 0.00176 0.00168 -6.65917 Y32 -7.00501 0.00000 0.00000 0.00015 0.00024 -7.00477 Z32 -1.63117 0.00000 0.00000 -0.00168 -0.00155 -1.63272 X33 -5.15528 -0.00002 0.00000 0.00192 0.00183 -5.15345 Y33 -4.67827 0.00000 0.00000 0.00123 0.00131 -4.67696 Z33 -3.54171 0.00001 0.00000 -0.00020 -0.00008 -3.54179 X34 -8.51047 0.00002 0.00000 0.00224 0.00215 -8.50831 Y34 -5.05483 0.00000 0.00000 0.00060 0.00069 -5.05414 Z34 -3.63375 0.00001 0.00000 -0.00148 -0.00134 -3.63509 X35 -1.60934 0.00003 0.00000 -0.00007 -0.00014 -1.60948 Y35 -1.95208 -0.00002 0.00000 0.00050 0.00056 -1.95152 Z35 -2.80067 0.00001 0.00000 0.00052 0.00062 -2.80005 X36 3.80757 0.00017 0.00000 0.00044 0.00041 3.80798 Y36 -1.01747 0.00005 0.00000 0.00023 0.00026 -1.01721 Z36 2.20531 -0.00005 0.00000 0.00102 0.00108 2.20640 X37 3.59212 0.00000 0.00000 0.00080 0.00078 3.59290 Y37 1.01615 0.00000 0.00000 0.00028 0.00032 1.01647 Z37 2.19251 0.00001 0.00000 0.00187 0.00194 2.19444 X38 2.00275 -0.00008 0.00000 -0.00120 -0.00122 2.00152 Y38 -2.38880 -0.00009 0.00000 0.00006 0.00010 -2.38870 Z38 3.42360 0.00004 0.00000 -0.00055 -0.00048 3.42313 X39 -1.53800 -0.00001 0.00000 -0.00023 -0.00027 -1.53827 Y39 -0.54757 0.00003 0.00000 0.00044 0.00049 -0.54707 Z39 -0.70758 0.00003 0.00000 0.00063 0.00073 -0.70685 X40 0.53329 -0.00002 0.00000 -0.00003 -0.00008 0.53321 Y40 -2.15308 -0.00001 0.00000 0.00064 0.00069 -2.15238 Z40 -0.17010 -0.00004 0.00000 0.00030 0.00039 -0.16972 X41 2.08271 0.00000 0.00000 -0.00170 -0.00173 2.08098 Y41 -4.42585 0.00000 0.00000 0.00001 0.00006 -4.42579 Z41 3.58256 0.00000 0.00000 -0.00111 -0.00103 3.58153 X42 5.98100 0.00000 0.00000 -0.00030 -0.00035 5.98066 Y42 -1.98065 -0.00001 0.00000 0.00003 0.00005 -1.98060 Z42 0.81888 -0.00001 0.00000 0.00042 0.00047 0.81935 X43 7.38057 -0.00001 0.00000 -0.00005 -0.00009 7.38048 Y43 -0.27119 -0.00001 0.00000 -0.00019 -0.00017 -0.27136 Z43 -0.63920 0.00000 0.00000 0.00042 0.00045 -0.63875 X44 6.70530 -0.00002 0.00000 -0.00133 -0.00138 6.70392 Y44 -4.52659 0.00003 0.00000 -0.00014 -0.00012 -4.52671 Z44 0.86379 0.00000 0.00000 -0.00014 -0.00010 0.86369 X45 9.44668 -0.00001 0.00000 0.00002 -0.00003 9.44665 Y45 -1.08781 0.00000 0.00000 -0.00057 -0.00056 -1.08837 Z45 -2.03271 0.00000 0.00000 0.00073 0.00076 -2.03196 X46 6.80354 -0.00001 0.00000 0.00003 -0.00001 6.80354 Y46 1.69662 0.00000 0.00000 -0.00013 -0.00011 1.69651 Z46 -0.69047 -0.00001 0.00000 0.00011 0.00015 -0.69031 X47 8.77244 0.00000 0.00000 -0.00129 -0.00135 8.77109 Y47 -5.33514 0.00000 0.00000 -0.00053 -0.00051 -5.33566 Z47 -0.52584 0.00000 0.00000 0.00016 0.00019 -0.52565 X48 5.66441 0.00000 0.00000 -0.00217 -0.00222 5.66219 Y48 -5.87844 0.00000 0.00000 0.00000 0.00003 -5.87841 Z48 1.99655 -0.00001 0.00000 -0.00077 -0.00072 1.99583 X49 10.14519 -0.00001 0.00000 -0.00032 -0.00038 10.14481 Y49 -3.62061 0.00001 0.00000 -0.00069 -0.00069 -3.62130 Z49 -1.97807 0.00001 0.00000 0.00091 0.00093 -1.97715 X50 10.51069 0.00000 0.00000 0.00056 0.00051 10.51120 Y50 0.24895 0.00000 0.00000 -0.00076 -0.00075 0.24819 Z50 -3.16161 0.00000 0.00000 0.00104 0.00106 -3.16055 X51 9.32303 0.00000 0.00000 -0.00187 -0.00194 9.32109 Y51 -7.30697 0.00001 0.00000 -0.00065 -0.00064 -7.30761 Z51 -0.47719 0.00000 0.00000 0.00000 0.00003 -0.47716 X52 11.76032 0.00002 0.00000 0.00017 0.00010 11.76042 Y52 -4.26260 0.00000 0.00000 -0.00096 -0.00096 -4.26356 Z52 -3.06178 0.00000 0.00000 0.00161 0.00162 -3.06017 X53 0.58355 -0.00005 0.00000 -0.00168 -0.00170 0.58186 Y53 -1.42955 0.00001 0.00000 0.00000 0.00005 -1.42951 Z53 4.53850 0.00001 0.00000 -0.00074 -0.00066 4.53784 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003251 0.001800 NO RMS Displacement 0.001123 0.001200 YES Predicted change in Energy=-1.772316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774706 1.421054 -1.370226 2 8 0 1.565210 2.298710 -0.579395 3 6 0 -0.479678 1.165188 -0.523353 4 8 0 -0.234174 1.860344 0.671107 5 6 0 -1.981427 -0.411909 0.738578 6 8 0 -2.532624 -1.705259 0.761853 7 6 0 -3.151055 0.462135 0.271509 8 8 0 -3.815037 -0.422038 -0.614832 9 6 0 -2.767857 1.761698 -0.411360 10 8 0 -1.601951 1.668502 -1.219182 11 6 0 0.001666 4.123670 -0.217565 12 6 0 1.479377 3.248329 1.620487 13 6 0 0.703575 2.903224 0.369547 14 6 0 -3.726887 -1.717055 -0.041556 15 6 0 -4.913524 -1.990164 0.872716 16 6 0 -3.595626 -2.732687 -1.156419 17 1 0 1.340155 0.507427 -1.547067 18 1 0 0.489306 1.879062 -2.319823 19 1 0 -1.651085 -0.133424 1.740034 20 1 0 -3.799539 0.703360 1.123201 21 1 0 -3.572886 2.075355 -1.074717 22 1 0 -2.623266 2.529294 0.354086 23 1 0 -0.719255 4.517279 0.501821 24 1 0 -0.526859 3.868942 -1.135692 25 1 0 0.741260 4.897048 -0.432856 26 1 0 0.806157 3.674590 2.365707 27 1 0 2.245005 3.987679 1.380564 28 1 0 1.961830 2.368011 2.044194 29 1 0 -4.784271 -2.953767 1.369470 30 1 0 -5.836617 -2.015882 0.290113 31 1 0 -4.997496 -1.216472 1.638370 32 1 0 -3.500803 -3.735033 -0.733932 33 1 0 -2.708383 -2.499391 -1.742940 34 1 0 -4.482994 -2.705151 -1.792431 35 8 0 -0.838032 -1.050999 -1.349046 36 6 0 2.027159 -0.549270 1.300613 37 1 0 1.909574 0.526510 1.295398 38 6 0 1.073803 -1.279032 1.943783 39 6 0 -0.802893 -0.308806 -0.240612 40 8 0 0.296267 -1.154749 0.042701 41 1 0 1.119626 -2.356947 2.026495 42 6 0 3.178627 -1.054291 0.566038 43 6 0 3.916168 -0.146422 -0.204662 44 6 0 3.566074 -2.400310 0.588100 45 6 0 5.011003 -0.574181 -0.942416 46 1 0 3.607218 0.893884 -0.230866 47 6 0 4.661426 -2.823801 -0.147601 48 1 0 3.017357 -3.118141 1.186497 49 6 0 5.385145 -1.913276 -0.914804 50 1 0 5.571827 0.135680 -1.538945 51 1 0 4.956128 -3.866313 -0.123028 52 1 0 6.241242 -2.249561 -1.488308 53 1 0 0.320807 -0.774687 2.534222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926373 0.1485091 0.1129357 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 2827.7168006202 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 = 2827.6667182866 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= 1.69D-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 -0.000015 -0.000010 0.000025 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= 32709612. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3291 304. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3271. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2144 634. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287359 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 -0.000001328 0.000002273 0.000004008 2 8 -0.000003833 0.000000484 0.000003189 3 6 -0.000001573 0.000002929 0.000003163 4 8 -0.000001013 -0.000001911 -0.000003207 5 6 0.000003927 -0.000002334 -0.000001566 6 8 0.000016086 -0.000000558 0.000006874 7 6 0.000000330 0.000002267 -0.000002389 8 8 -0.000010895 -0.000002213 -0.000007930 9 6 -0.000001688 0.000004306 0.000001891 10 8 0.000002197 0.000002627 0.000005703 11 6 -0.000000430 0.000001185 0.000004584 12 6 -0.000003737 0.000002162 -0.000001757 13 6 0.000001776 -0.000000798 0.000004411 14 6 -0.000000838 0.000000294 -0.000002997 15 6 0.000012355 -0.000009012 -0.000006016 16 6 0.000004500 -0.000008233 0.000000308 17 1 -0.000002525 0.000002143 0.000001094 18 1 0.000000499 0.000001489 0.000001402 19 1 -0.000001239 -0.000000724 0.000002692 20 1 -0.000004311 0.000001037 0.000005996 21 1 0.000008009 -0.000004305 0.000006539 22 1 -0.000001459 -0.000007526 -0.000007336 23 1 0.000000183 0.000000020 0.000001798 24 1 -0.000000386 -0.000000127 0.000001152 25 1 0.000000505 0.000000517 0.000001270 26 1 0.000000297 -0.000001468 -0.000001238 27 1 -0.000003356 -0.000001164 0.000001984 28 1 0.000000722 -0.000003859 0.000002253 29 1 0.000005941 -0.000009973 0.000003199 30 1 -0.000027128 0.000001158 -0.000017326 31 1 -0.000002907 0.000019939 0.000023462 32 1 0.000001716 0.000002390 -0.000000239 33 1 0.000013105 0.000000415 -0.000010390 34 1 -0.000012303 0.000001502 -0.000008732 35 8 -0.000015590 0.000006818 -0.000017730 36 6 -0.000091727 -0.000030347 0.000026347 37 1 0.000001716 -0.000001256 0.000001101 38 6 0.000038184 0.000046404 -0.000018732 39 6 0.000002122 -0.000004683 -0.000009374 40 8 0.000020978 -0.000001772 0.000022926 41 1 -0.000002098 -0.000000168 -0.000000511 42 6 0.000004404 0.000005562 -0.000001596 43 6 0.000003699 0.000008246 -0.000003389 44 6 0.000013166 -0.000014707 -0.000005636 45 6 0.000001934 -0.000000385 0.000001979 46 1 0.000007504 -0.000012164 0.000003902 47 6 0.000002551 0.000002348 0.000000053 48 1 0.000005380 -0.000000375 0.000001021 49 6 0.000002262 0.000006607 -0.000005713 50 1 -0.000002963 0.000000799 -0.000000212 51 1 0.000000964 -0.000001658 -0.000000875 52 1 -0.000016384 0.000009104 0.000006505 53 1 0.000032696 -0.000013309 -0.000015914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091727 RMS 0.000011937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 43 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 9 10 11 12 13 21 22 23 24 25 26 27 28 30 36 37 38 39 40 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12378 0.00007 0.00026 0.00038 0.00062 Eigenvalues --- 0.00093 0.00120 0.00169 0.00172 0.00191 Eigenvalues --- 0.00199 0.00259 0.00282 0.00307 0.00381 Eigenvalues --- 0.00459 0.00577 0.00611 0.00663 0.00833 Eigenvalues --- 0.00850 0.00912 0.01204 0.01465 0.01504 Eigenvalues --- 0.01527 0.01895 0.01923 0.02190 0.02591 Eigenvalues --- 0.02651 0.03006 0.03086 0.03287 0.03462 Eigenvalues --- 0.03500 0.03770 0.03970 0.04355 0.04620 Eigenvalues --- 0.04689 0.05092 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05817 0.05904 0.05957 Eigenvalues --- 0.06241 0.06513 0.06569 0.06750 0.06976 Eigenvalues --- 0.07290 0.07548 0.07823 0.08164 0.08671 Eigenvalues --- 0.08893 0.09360 0.09635 0.09801 0.10261 Eigenvalues --- 0.10353 0.10515 0.10602 0.10711 0.11144 Eigenvalues --- 0.11484 0.11812 0.11978 0.12461 0.12809 Eigenvalues --- 0.13100 0.13313 0.13767 0.14720 0.14977 Eigenvalues --- 0.15664 0.16522 0.17802 0.18470 0.18540 Eigenvalues --- 0.19430 0.19741 0.20736 0.20761 0.21155 Eigenvalues --- 0.21970 0.22392 0.23106 0.23521 0.24406 Eigenvalues --- 0.24817 0.26222 0.26866 0.30793 0.32669 Eigenvalues --- 0.33176 0.36522 0.37694 0.37958 0.42004 Eigenvalues --- 0.43992 0.45691 0.45936 0.49142 0.49748 Eigenvalues --- 0.50208 0.53130 0.55252 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63411 0.66658 Eigenvalues --- 0.68513 0.69091 0.72262 0.74558 0.75787 Eigenvalues --- 0.76205 0.78576 0.78842 0.79213 0.80704 Eigenvalues --- 0.80969 0.83277 0.83836 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93387 0.94096 Eigenvalues --- 1.00766 1.02756 1.04101 1.10787 1.14104 Eigenvalues --- 1.28883 1.30678 1.33395 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71869 0.41022 -0.23401 -0.22739 -0.22160 Z38 Y39 Z35 Y35 Y40 1 -0.21420 -0.14471 -0.13257 0.12908 0.12807 RFO step: Lambda0=6.212120304D-09 Lambda=-1.14857028D-07. Linear search not attempted -- option 19 set. TrRot= -0.000025 -0.000001 0.000000 0.000000 -0.000011 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45449 0.00000 0.00000 -0.00014 -0.00013 1.45437 Y1 2.70924 0.00000 0.00000 -0.00077 -0.00077 2.70847 Z1 -2.84470 0.00000 0.00000 -0.00072 -0.00070 -2.84541 X2 2.95405 0.00000 0.00000 0.00035 0.00034 2.95439 Y2 4.36407 0.00000 0.00000 -0.00076 -0.00076 4.36330 Z2 -1.35187 0.00000 0.00000 -0.00125 -0.00122 -1.35309 X3 -0.91771 0.00000 0.00000 0.00020 0.00019 -0.91752 Y3 2.23567 0.00000 0.00000 -0.00038 -0.00038 2.23529 Z3 -1.24398 0.00000 0.00000 -0.00014 -0.00015 -1.24413 X4 -0.44929 0.00000 0.00000 0.00088 0.00084 -0.44845 Y4 3.55001 0.00000 0.00000 -0.00035 -0.00035 3.54966 Z4 1.01190 0.00000 0.00000 -0.00033 -0.00034 1.01156 X5 -3.76614 0.00000 0.00000 -0.00006 -0.00010 -3.76624 Y5 -0.73221 0.00000 0.00000 -0.00022 -0.00022 -0.73244 Z5 1.14363 0.00000 0.00000 -0.00007 -0.00011 1.14352 X6 -4.81630 0.00002 0.00000 -0.00036 -0.00039 -4.81670 Y6 -3.17258 0.00000 0.00000 -0.00010 -0.00010 -3.17268 Z6 1.19006 0.00001 0.00000 -0.00033 -0.00038 1.18968 X7 -5.97057 0.00000 0.00000 0.00006 0.00003 -5.97054 Y7 0.92631 0.00000 0.00000 0.00022 0.00022 0.92653 Z7 0.25918 0.00000 0.00000 0.00039 0.00033 0.25951 X8 -7.23107 -0.00001 0.00000 -0.00044 -0.00045 -7.23153 Y8 -0.74185 0.00000 0.00000 0.00065 0.00065 -0.74120 Z8 -1.41411 -0.00001 0.00000 0.00032 0.00024 -1.41387 X9 -5.23778 0.00000 0.00000 0.00036 0.00035 -5.23743 Y9 3.37826 0.00000 0.00000 0.00020 0.00020 3.37845 Z9 -1.03373 0.00000 0.00000 0.00057 0.00051 -1.03322 X10 -3.03509 0.00000 0.00000 0.00010 0.00010 -3.03498 Y10 3.19286 0.00000 0.00000 -0.00008 -0.00009 3.19278 Z10 -2.56000 0.00001 0.00000 0.00025 0.00022 -2.55978 X11 0.01144 0.00000 0.00000 0.00096 0.00094 0.01238 Y11 7.82376 0.00000 0.00000 -0.00041 -0.00041 7.82335 Z11 -0.67181 0.00000 0.00000 -0.00056 -0.00056 -0.67237 X12 2.79792 0.00000 0.00000 0.00169 0.00163 2.79955 Y12 6.16341 0.00000 0.00000 -0.00062 -0.00062 6.16279 Z12 2.80345 0.00000 0.00000 -0.00132 -0.00128 2.80217 X13 1.32972 0.00000 0.00000 0.00097 0.00094 1.33066 Y13 5.51396 0.00000 0.00000 -0.00055 -0.00055 5.51342 Z13 0.44011 0.00000 0.00000 -0.00087 -0.00085 0.43926 X14 -7.07312 0.00000 0.00000 -0.00062 -0.00064 -7.07375 Y14 -3.18853 0.00000 0.00000 0.00047 0.00047 -3.18806 Z14 -0.32826 0.00000 0.00000 -0.00006 -0.00014 -0.32840 X15 -9.31742 0.00001 0.00000 -0.00049 -0.00053 -9.31795 Y15 -3.69501 -0.00001 0.00000 0.00059 0.00059 -3.69442 Z15 1.39987 -0.00001 0.00000 0.00021 0.00011 1.39998 X16 -6.83168 0.00000 0.00000 -0.00113 -0.00113 -6.83281 Y16 -5.11081 -0.00001 0.00000 0.00073 0.00073 -5.11008 Z16 -2.43306 0.00000 0.00000 -0.00041 -0.00049 -2.43355 X17 2.51701 0.00000 0.00000 -0.00041 -0.00040 2.51661 Y17 0.97867 0.00000 0.00000 -0.00092 -0.00092 0.97775 Z17 -3.17706 0.00000 0.00000 -0.00079 -0.00076 -3.17782 X18 0.91829 0.00000 0.00000 -0.00047 -0.00044 0.91785 Y18 3.57479 0.00000 0.00000 -0.00090 -0.00091 3.57389 Z18 -4.64010 0.00000 0.00000 -0.00068 -0.00067 -4.64077 X19 -3.14014 0.00000 0.00000 0.00015 0.00009 -3.14005 Y19 -0.20620 0.00000 0.00000 -0.00054 -0.00054 -0.20674 Z19 3.03560 0.00000 0.00000 -0.00003 -0.00007 3.03553 X20 -7.19451 0.00000 0.00000 0.00033 0.00028 -7.19423 Y20 1.38810 0.00000 0.00000 0.00024 0.00024 1.38834 Z20 1.86811 0.00001 0.00000 0.00063 0.00054 1.86865 X21 -6.75691 0.00001 0.00000 0.00035 0.00035 -6.75657 Y21 3.97502 0.00000 0.00000 0.00058 0.00058 3.97560 Z21 -2.28799 0.00001 0.00000 0.00084 0.00077 -2.28722 X22 -4.95954 0.00000 0.00000 0.00082 0.00079 -4.95875 Y22 4.82932 -0.00001 0.00000 -0.00001 -0.00001 4.82931 Z22 0.41127 -0.00001 0.00000 0.00063 0.00058 0.41185 X23 -1.34836 0.00000 0.00000 0.00173 0.00170 -1.34667 Y23 8.57373 0.00000 0.00000 0.00008 0.00008 8.57381 Z23 0.68679 0.00000 0.00000 -0.00006 -0.00008 0.68672 X24 -0.98892 0.00000 0.00000 0.00011 0.00011 -0.98881 Y24 7.34411 0.00000 0.00000 -0.00041 -0.00041 7.34370 Z24 -2.40638 0.00000 0.00000 -0.00008 -0.00009 -2.40647 X25 1.41420 0.00000 0.00000 0.00112 0.00111 1.41531 Y25 9.27991 0.00000 0.00000 -0.00079 -0.00079 9.27913 Z25 -1.08008 0.00000 0.00000 -0.00136 -0.00134 -1.08142 X26 1.52848 0.00000 0.00000 0.00195 0.00188 1.53036 Y26 6.97482 0.00000 0.00000 -0.00146 -0.00146 6.97336 Z26 4.21082 0.00000 0.00000 -0.00061 -0.00060 4.21022 X27 4.24965 0.00000 0.00000 0.00095 0.00090 4.25055 Y27 7.55504 0.00000 0.00000 0.00006 0.00006 7.55510 Z27 2.34871 0.00000 0.00000 -0.00152 -0.00147 2.34723 X28 3.70376 0.00000 0.00000 0.00271 0.00265 3.70641 Y28 4.49749 0.00000 0.00000 -0.00045 -0.00045 4.49703 Z28 3.60590 0.00000 0.00000 -0.00215 -0.00211 3.60379 X29 -9.07959 0.00001 0.00000 -0.00086 -0.00091 -9.08049 Y29 -5.51583 -0.00001 0.00000 0.00009 0.00009 -5.51574 Z29 2.34048 0.00000 0.00000 -0.00054 -0.00064 2.33984 X30 -11.06191 -0.00003 0.00000 -0.00083 -0.00086 -11.06278 Y30 -3.73863 0.00000 0.00000 0.00167 0.00166 -3.73696 Z30 0.29887 -0.00002 0.00000 0.00048 0.00036 0.29923 X31 -9.47105 0.00000 0.00000 0.00031 0.00025 -9.47081 Y31 -2.23091 0.00002 0.00000 0.00014 0.00013 -2.23077 Z31 2.84524 0.00002 0.00000 0.00094 0.00084 2.84608 X32 -6.65917 0.00000 0.00000 -0.00101 -0.00102 -6.66018 Y32 -7.00477 0.00000 0.00000 0.00065 0.00064 -7.00412 Z32 -1.63272 0.00000 0.00000 -0.00066 -0.00073 -1.63346 X33 -5.15345 0.00001 0.00000 -0.00130 -0.00128 -5.15473 Y33 -4.67696 0.00000 0.00000 0.00076 0.00076 -4.67620 Z33 -3.54179 -0.00001 0.00000 -0.00077 -0.00083 -3.54261 X34 -8.50831 -0.00001 0.00000 -0.00144 -0.00142 -8.50974 Y34 -5.05414 0.00000 0.00000 0.00098 0.00098 -5.05316 Z34 -3.63509 -0.00001 0.00000 -0.00005 -0.00015 -3.63524 X35 -1.60948 -0.00002 0.00000 -0.00037 -0.00036 -1.60984 Y35 -1.95152 0.00001 0.00000 -0.00007 -0.00008 -1.95160 Z35 -2.80005 -0.00002 0.00000 -0.00034 -0.00036 -2.80041 X36 3.80798 -0.00009 0.00000 -0.00145 -0.00150 3.80648 Y36 -1.01721 -0.00003 0.00000 -0.00171 -0.00171 -1.01892 Z36 2.20640 0.00003 0.00000 0.00080 0.00085 2.20724 X37 3.59290 0.00000 0.00000 -0.00228 -0.00233 3.59056 Y37 1.01647 0.00000 0.00000 -0.00180 -0.00180 1.01467 Z37 2.19444 0.00000 0.00000 0.00193 0.00197 2.19641 X38 2.00152 0.00004 0.00000 -0.00051 -0.00057 2.00095 Y38 -2.38870 0.00005 0.00000 -0.00301 -0.00301 -2.39171 Z38 3.42313 -0.00002 0.00000 0.00016 0.00018 3.42331 X39 -1.53827 0.00000 0.00000 -0.00013 -0.00015 -1.53842 Y39 -0.54707 0.00000 0.00000 -0.00034 -0.00034 -0.54741 Z39 -0.70685 -0.00001 0.00000 -0.00017 -0.00019 -0.70704 X40 0.53321 0.00002 0.00000 -0.00038 -0.00041 0.53280 Y40 -2.15238 0.00000 0.00000 -0.00084 -0.00084 -2.15322 Z40 -0.16972 0.00002 0.00000 -0.00035 -0.00034 -0.17006 X41 2.08098 0.00000 0.00000 0.00013 0.00006 2.08104 Y41 -4.42579 0.00000 0.00000 -0.00309 -0.00309 -4.42889 Z41 3.58153 0.00000 0.00000 -0.00125 -0.00123 3.58030 X42 5.98066 0.00000 0.00000 -0.00056 -0.00059 5.98007 Y42 -1.98060 0.00001 0.00000 -0.00017 -0.00017 -1.98076 Z42 0.81935 0.00000 0.00000 0.00090 0.00097 0.82032 X43 7.38048 0.00000 0.00000 -0.00186 -0.00187 7.37861 Y43 -0.27136 0.00001 0.00000 0.00076 0.00076 -0.27060 Z43 -0.63875 0.00000 0.00000 0.00077 0.00086 -0.63789 X44 6.70392 0.00001 0.00000 0.00158 0.00154 6.70546 Y44 -4.52671 -0.00001 0.00000 0.00040 0.00040 -4.52630 Z44 0.86369 -0.00001 0.00000 0.00126 0.00134 0.86502 X45 9.44665 0.00000 0.00000 -0.00157 -0.00157 9.44507 Y45 -1.08837 0.00000 0.00000 0.00217 0.00217 -1.08620 Z45 -2.03196 0.00000 0.00000 0.00042 0.00053 -2.03143 X46 6.80354 0.00001 0.00000 -0.00311 -0.00312 6.80042 Y46 1.69651 -0.00001 0.00000 0.00033 0.00033 1.69684 Z46 -0.69031 0.00000 0.00000 0.00090 0.00098 -0.68934 X47 8.77109 0.00000 0.00000 0.00193 0.00191 8.77300 Y47 -5.33566 0.00000 0.00000 0.00184 0.00184 -5.33382 Z47 -0.52565 0.00000 0.00000 0.00098 0.00108 -0.52457 X48 5.66219 0.00001 0.00000 0.00303 0.00298 5.66518 Y48 -5.87841 0.00000 0.00000 -0.00023 -0.00023 -5.87865 Z48 1.99583 0.00000 0.00000 0.00184 0.00190 1.99773 X49 10.14481 0.00000 0.00000 0.00017 0.00017 10.14498 Y49 -3.62130 0.00001 0.00000 0.00271 0.00271 -3.61859 Z49 -1.97715 -0.00001 0.00000 0.00037 0.00048 -1.97666 X50 10.51120 0.00000 0.00000 -0.00280 -0.00279 10.50841 Y50 0.24819 0.00000 0.00000 0.00287 0.00287 0.25107 Z50 -3.16055 0.00000 0.00000 0.00010 0.00022 -3.16034 X51 9.32109 0.00000 0.00000 0.00351 0.00349 9.32458 Y51 -7.30761 0.00000 0.00000 0.00228 0.00228 -7.30533 Z51 -0.47716 0.00000 0.00000 0.00119 0.00130 -0.47586 X52 11.76042 -0.00002 0.00000 0.00020 0.00021 11.76062 Y52 -4.26356 0.00001 0.00000 0.00383 0.00383 -4.25973 Z52 -3.06017 0.00001 0.00000 -0.00010 0.00003 -3.06014 X53 0.58186 0.00003 0.00000 -0.00080 -0.00088 0.58098 Y53 -1.42951 -0.00001 0.00000 -0.00428 -0.00428 -1.43379 Z53 4.53784 -0.00002 0.00000 0.00070 0.00070 4.53854 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004283 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-5.438008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774794 1.420836 -1.370324 2 8 0 1.565716 2.298208 -0.579615 3 6 0 -0.479413 1.165177 -0.523146 4 8 0 -0.233398 1.860052 0.671354 5 6 0 -1.981479 -0.411896 0.738539 6 8 0 -2.533022 -1.705104 0.761416 7 6 0 -3.150934 0.462658 0.271958 8 8 0 -3.815352 -0.420998 -0.614588 9 6 0 -2.767416 1.762303 -0.410548 10 8 0 -1.601698 1.668963 -1.218608 11 6 0 0.002780 4.123507 -0.216954 12 6 0 1.480826 3.247437 1.620444 13 6 0 0.704540 2.902755 0.369701 14 6 0 -3.727458 -1.716248 -0.041799 15 6 0 -4.914032 -1.989321 0.872607 16 6 0 -3.596666 -2.731516 -1.157080 17 1 0 1.339958 0.507087 -1.547428 18 1 0 0.489246 1.879024 -2.319789 19 1 0 -1.650940 -0.133849 1.740061 20 1 0 -3.799206 0.703799 1.123852 21 1 0 -3.572437 2.076426 -1.073658 22 1 0 -2.622438 2.529601 0.355093 23 1 0 -0.717647 4.517322 0.502815 24 1 0 -0.526272 3.869053 -1.134856 25 1 0 0.742564 4.896624 -0.432527 26 1 0 0.807840 3.673186 2.366158 27 1 0 2.246159 3.987085 1.380543 28 1 0 1.963710 2.367043 2.043495 29 1 0 -4.785090 -2.953315 1.368744 30 1 0 -5.837336 -2.014207 0.290181 31 1 0 -4.997434 -1.216025 1.638820 32 1 0 -3.501910 -3.734014 -0.734946 33 1 0 -2.709504 -2.498206 -1.743775 34 1 0 -4.484223 -2.703580 -1.792857 35 8 0 -0.838432 -1.050616 -1.349418 36 6 0 2.026378 -0.550756 1.300834 37 1 0 1.908510 0.524988 1.296456 38 6 0 1.073443 -1.281208 1.943540 39 6 0 -0.803011 -0.308810 -0.240734 40 8 0 0.295907 -1.155244 0.042254 41 1 0 1.119449 -2.359189 2.025270 42 6 0 3.178211 -1.054968 0.566151 43 6 0 3.915163 -0.146548 -0.204447 44 6 0 3.566588 -2.400743 0.588090 45 6 0 5.010052 -0.573558 -0.942528 46 1 0 3.605704 0.893575 -0.230344 47 6 0 4.662032 -2.823473 -0.147895 48 1 0 3.018564 -3.118960 1.186659 49 6 0 5.384921 -1.912428 -0.915254 50 1 0 5.570303 0.136719 -1.539096 51 1 0 4.957416 -3.865797 -0.123453 52 1 0 6.240955 -2.248118 -1.489118 53 1 0 0.320392 -0.777556 2.534407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2926818 0.1485025 0.1129391 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 2827.7260663394 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 = 2827.6759833586 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= 1.69D-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 -0.000104 -0.000017 0.000074 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= 32709612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.48D-14 for 3283. Iteration 1 A*A^-1 deviation from orthogonality is 4.99D-15 for 3283 293. Iteration 1 A^-1*A deviation from unit magnitude is 1.48D-14 for 3283. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2654 849. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287366 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 0.000000305 0.000001046 0.000001825 2 8 -0.000001320 0.000001846 0.000003500 3 6 0.000000195 0.000000202 0.000000199 4 8 -0.000000791 -0.000001674 0.000004163 5 6 0.000000558 -0.000000923 -0.000000247 6 8 -0.000002196 0.000000017 -0.000003711 7 6 -0.000000134 -0.000002041 0.000000510 8 8 0.000002812 -0.000001722 0.000001799 9 6 0.000000943 -0.000002894 0.000000894 10 8 0.000000154 -0.000000212 0.000001059 11 6 -0.000002631 -0.000000318 0.000002577 12 6 -0.000003412 -0.000001489 0.000000479 13 6 -0.000000930 0.000000222 0.000002220 14 6 0.000000771 0.000000084 -0.000001999 15 6 -0.000004929 -0.000000237 0.000003510 16 6 0.000000622 0.000001494 -0.000003399 17 1 0.000001168 0.000000727 0.000001723 18 1 0.000000284 0.000000649 0.000000971 19 1 0.000001124 -0.000001014 -0.000000949 20 1 0.000001165 -0.000000983 -0.000001659 21 1 -0.000003032 0.000001189 -0.000001463 22 1 0.000001068 0.000002337 0.000003469 23 1 -0.000000425 -0.000000773 0.000001336 24 1 0.000000670 0.000000933 0.000002833 25 1 -0.000000403 0.000000984 0.000001389 26 1 -0.000002558 -0.000000448 0.000003057 27 1 0.000001952 0.000001764 0.000000010 28 1 0.000000793 -0.000003943 0.000003415 29 1 -0.000002339 0.000006381 -0.000004031 30 1 0.000009456 -0.000001703 0.000005324 31 1 0.000001144 -0.000009965 -0.000010835 32 1 -0.000000385 0.000000201 -0.000002498 33 1 -0.000003374 0.000000024 0.000002614 34 1 0.000002648 -0.000000834 0.000000461 35 8 0.000007044 -0.000001736 0.000006007 36 6 0.000041260 0.000017123 -0.000014667 37 1 -0.000001143 0.000004877 -0.000004722 38 6 -0.000031305 -0.000019441 0.000019717 39 6 0.000000277 0.000000402 0.000002712 40 8 -0.000010857 0.000001964 -0.000013640 41 1 0.000000494 -0.000002994 -0.000000098 42 6 -0.000000083 0.000001135 -0.000001294 43 6 -0.000004222 -0.000004190 0.000003954 44 6 -0.000005886 0.000004300 -0.000000171 45 6 0.000000449 0.000006652 -0.000002728 46 1 -0.000004808 0.000009494 -0.000001502 47 6 0.000002483 0.000001624 -0.000004237 48 1 -0.000001067 0.000000011 -0.000001742 49 6 -0.000000206 -0.000003589 0.000001518 50 1 0.000000321 0.000001715 0.000000266 51 1 0.000001749 -0.000000255 -0.000001705 52 1 0.000010270 -0.000002850 -0.000004884 53 1 -0.000003744 -0.000003170 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041260 RMS 0.000005955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 44 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 9 10 11 12 13 20 21 22 23 24 25 26 27 28 30 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.12381 0.00007 0.00026 0.00042 0.00061 Eigenvalues --- 0.00090 0.00119 0.00168 0.00171 0.00191 Eigenvalues --- 0.00199 0.00259 0.00282 0.00307 0.00382 Eigenvalues --- 0.00461 0.00577 0.00611 0.00663 0.00832 Eigenvalues --- 0.00850 0.00912 0.01204 0.01465 0.01504 Eigenvalues --- 0.01528 0.01895 0.01923 0.02192 0.02592 Eigenvalues --- 0.02651 0.03007 0.03087 0.03288 0.03465 Eigenvalues --- 0.03501 0.03770 0.03971 0.04355 0.04620 Eigenvalues --- 0.04689 0.05092 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05623 0.05817 0.05905 0.05957 Eigenvalues --- 0.06241 0.06514 0.06570 0.06750 0.06977 Eigenvalues --- 0.07290 0.07548 0.07824 0.08164 0.08671 Eigenvalues --- 0.08893 0.09361 0.09635 0.09801 0.10261 Eigenvalues --- 0.10353 0.10515 0.10602 0.10711 0.11144 Eigenvalues --- 0.11485 0.11812 0.11978 0.12462 0.12814 Eigenvalues --- 0.13100 0.13313 0.13768 0.14720 0.14978 Eigenvalues --- 0.15664 0.16524 0.17802 0.18471 0.18544 Eigenvalues --- 0.19431 0.19741 0.20736 0.20761 0.21155 Eigenvalues --- 0.21971 0.22393 0.23106 0.23521 0.24406 Eigenvalues --- 0.24817 0.26222 0.26866 0.30793 0.32673 Eigenvalues --- 0.33176 0.36522 0.37695 0.37958 0.42004 Eigenvalues --- 0.43993 0.45691 0.45937 0.49142 0.49752 Eigenvalues --- 0.50209 0.53130 0.55253 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63412 0.66658 Eigenvalues --- 0.68513 0.69091 0.72262 0.74558 0.75787 Eigenvalues --- 0.76205 0.78576 0.78843 0.79213 0.80704 Eigenvalues --- 0.80969 0.83277 0.83836 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93387 0.94099 Eigenvalues --- 1.00768 1.02757 1.04104 1.10787 1.14105 Eigenvalues --- 1.28887 1.30678 1.33397 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71880 0.41025 -0.23391 -0.22738 -0.22151 Z38 Y39 Z35 Y35 Y40 1 -0.21422 -0.14465 -0.13246 0.12906 0.12819 RFO step: Lambda0=1.214889855D-09 Lambda=-4.03011893D-08. Linear search not attempted -- option 19 set. TrRot= 0.000004 -0.000023 -0.000066 0.000002 -0.000003 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45437 0.00000 0.00000 0.00050 0.00050 1.45486 Y1 2.70847 0.00000 0.00000 -0.00071 -0.00072 2.70775 Z1 -2.84541 0.00000 0.00000 -0.00020 -0.00026 -2.84566 X2 2.95439 0.00000 0.00000 0.00022 0.00020 2.95459 Y2 4.36330 0.00000 0.00000 -0.00050 -0.00051 4.36279 Z2 -1.35309 0.00000 0.00000 -0.00012 -0.00018 -1.35326 X3 -0.91752 0.00000 0.00000 0.00026 0.00025 -0.91726 Y3 2.23529 0.00000 0.00000 -0.00060 -0.00063 2.23466 Z3 -1.24413 0.00000 0.00000 -0.00056 -0.00063 -1.24475 X4 -0.44845 0.00000 0.00000 0.00007 0.00006 -0.44839 Y4 3.54966 0.00000 0.00000 -0.00074 -0.00076 3.54890 Z4 1.01156 0.00000 0.00000 -0.00043 -0.00049 1.01107 X5 -3.76624 0.00000 0.00000 0.00004 0.00004 -3.76619 Y5 -0.73244 0.00000 0.00000 0.00016 0.00012 -0.73232 Z5 1.14352 0.00000 0.00000 -0.00030 -0.00037 1.14314 X6 -4.81670 0.00000 0.00000 -0.00041 -0.00040 -4.81709 Y6 -3.17268 0.00000 0.00000 0.00038 0.00033 -3.17234 Z6 1.18968 0.00000 0.00000 0.00033 0.00026 1.18993 X7 -5.97054 0.00000 0.00000 0.00023 0.00023 -5.97031 Y7 0.92653 0.00000 0.00000 0.00041 0.00036 0.92689 Z7 0.25951 0.00000 0.00000 -0.00030 -0.00038 0.25913 X8 -7.23153 0.00000 0.00000 -0.00035 -0.00033 -7.23186 Y8 -0.74120 0.00000 0.00000 0.00029 0.00024 -0.74096 Z8 -1.41387 0.00000 0.00000 0.00026 0.00017 -1.41370 X9 -5.23743 0.00000 0.00000 0.00045 0.00044 -5.23699 Y9 3.37845 0.00000 0.00000 0.00007 0.00003 3.37848 Z9 -1.03322 0.00000 0.00000 -0.00085 -0.00093 -1.03415 X10 -3.03498 0.00000 0.00000 0.00048 0.00048 -3.03451 Y10 3.19278 0.00000 0.00000 -0.00037 -0.00040 3.19237 Z10 -2.55978 0.00000 0.00000 -0.00076 -0.00083 -2.56061 X11 0.01238 0.00000 0.00000 0.00012 0.00009 0.01247 Y11 7.82335 0.00000 0.00000 -0.00059 -0.00061 7.82275 Z11 -0.67237 0.00000 0.00000 -0.00003 -0.00009 -0.67247 X12 2.79955 0.00000 0.00000 -0.00009 -0.00013 2.79943 Y12 6.16279 0.00000 0.00000 -0.00090 -0.00091 6.16188 Z12 2.80217 0.00000 0.00000 0.00002 -0.00004 2.80213 X13 1.33066 0.00000 0.00000 0.00007 0.00005 1.33071 Y13 5.51342 0.00000 0.00000 -0.00067 -0.00069 5.51272 Z13 0.43926 0.00000 0.00000 -0.00014 -0.00021 0.43905 X14 -7.07375 0.00000 0.00000 -0.00074 -0.00072 -7.07447 Y14 -3.18806 0.00000 0.00000 0.00054 0.00049 -3.18757 Z14 -0.32840 0.00000 0.00000 0.00084 0.00076 -0.32764 X15 -9.31795 0.00000 0.00000 -0.00048 -0.00046 -9.31841 Y15 -3.69442 0.00000 0.00000 0.00153 0.00146 -3.69296 Z15 1.39998 0.00000 0.00000 0.00145 0.00136 1.40134 X16 -6.83281 0.00000 0.00000 -0.00162 -0.00158 -6.83439 Y16 -5.11008 0.00000 0.00000 -0.00004 -0.00010 -5.11018 Z16 -2.43355 0.00000 0.00000 0.00131 0.00122 -2.43233 X17 2.51661 0.00000 0.00000 0.00061 0.00062 2.51723 Y17 0.97775 0.00000 0.00000 -0.00072 -0.00073 0.97702 Z17 -3.17782 0.00000 0.00000 0.00021 0.00015 -3.17766 X18 0.91785 0.00000 0.00000 0.00082 0.00082 0.91867 Y18 3.57389 0.00000 0.00000 -0.00091 -0.00093 3.57295 Z18 -4.64077 0.00000 0.00000 -0.00038 -0.00045 -4.64122 X19 -3.14005 0.00000 0.00000 0.00042 0.00042 -3.13962 Y19 -0.20674 0.00000 0.00000 0.00044 0.00040 -0.20634 Z19 3.03553 0.00000 0.00000 -0.00051 -0.00058 3.03495 X20 -7.19423 0.00000 0.00000 0.00056 0.00056 -7.19367 Y20 1.38834 0.00000 0.00000 0.00096 0.00090 1.38923 Z20 1.86865 0.00000 0.00000 -0.00021 -0.00030 1.86836 X21 -6.75657 0.00000 0.00000 0.00049 0.00049 -6.75608 Y21 3.97560 0.00000 0.00000 -0.00008 -0.00014 3.97546 Z21 -2.28722 0.00000 0.00000 -0.00101 -0.00109 -2.28832 X22 -4.95875 0.00000 0.00000 0.00054 0.00052 -4.95823 Y22 4.82931 0.00000 0.00000 0.00037 0.00033 4.82964 Z22 0.41185 0.00000 0.00000 -0.00115 -0.00123 0.41063 X23 -1.34667 0.00000 0.00000 -0.00012 -0.00016 -1.34682 Y23 8.57381 0.00000 0.00000 -0.00085 -0.00088 8.57293 Z23 0.68672 0.00000 0.00000 -0.00013 -0.00020 0.68652 X24 -0.98881 0.00000 0.00000 0.00043 0.00041 -0.98840 Y24 7.34370 0.00000 0.00000 -0.00040 -0.00043 7.34327 Z24 -2.40647 0.00000 0.00000 -0.00024 -0.00031 -2.40677 X25 1.41531 0.00000 0.00000 0.00009 0.00005 1.41536 Y25 9.27913 0.00000 0.00000 -0.00043 -0.00045 9.27868 Z25 -1.08142 0.00000 0.00000 0.00037 0.00031 -1.08111 X26 1.53036 0.00000 0.00000 -0.00019 -0.00023 1.53013 Y26 6.97336 0.00000 0.00000 -0.00097 -0.00099 6.97237 Z26 4.21022 0.00000 0.00000 -0.00001 -0.00007 4.21015 X27 4.25055 0.00000 0.00000 0.00000 -0.00004 4.25051 Y27 7.55510 0.00000 0.00000 -0.00091 -0.00091 7.55419 Z27 2.34723 0.00000 0.00000 0.00022 0.00016 2.34740 X28 3.70641 0.00000 0.00000 -0.00021 -0.00023 3.70617 Y28 4.49703 0.00000 0.00000 -0.00100 -0.00101 4.49602 Z28 3.60379 0.00000 0.00000 -0.00003 -0.00009 3.60370 X29 -9.08049 0.00000 0.00000 -0.00049 -0.00047 -9.08096 Y29 -5.51574 0.00001 0.00000 0.00202 0.00196 -5.51378 Z29 2.33984 0.00000 0.00000 0.00230 0.00221 2.34205 X30 -11.06278 0.00001 0.00000 -0.00062 -0.00060 -11.06338 Y30 -3.73696 0.00000 0.00000 0.00108 0.00101 -3.73596 Z30 0.29923 0.00001 0.00000 0.00181 0.00172 0.30094 X31 -9.47081 0.00000 0.00000 -0.00015 -0.00014 -9.47094 Y31 -2.23077 -0.00001 0.00000 0.00219 0.00212 -2.22865 Z31 2.84608 -0.00001 0.00000 0.00069 0.00060 2.84667 X32 -6.66018 0.00000 0.00000 -0.00211 -0.00207 -6.66225 Y32 -7.00412 0.00000 0.00000 0.00010 0.00004 -7.00408 Z32 -1.63346 0.00000 0.00000 0.00171 0.00163 -1.63183 X33 -5.15473 0.00000 0.00000 -0.00163 -0.00159 -5.15632 Y33 -4.67620 0.00000 0.00000 -0.00079 -0.00084 -4.67703 Z33 -3.54261 0.00000 0.00000 0.00104 0.00096 -3.54166 X34 -8.50974 0.00000 0.00000 -0.00173 -0.00169 -8.51142 Y34 -5.05316 0.00000 0.00000 0.00017 0.00011 -5.05306 Z34 -3.63524 0.00000 0.00000 0.00149 0.00140 -3.63384 X35 -1.60984 0.00001 0.00000 -0.00082 -0.00080 -1.61064 Y35 -1.95160 0.00000 0.00000 -0.00041 -0.00044 -1.95204 Z35 -2.80041 0.00001 0.00000 -0.00070 -0.00077 -2.80119 X36 3.80648 0.00004 0.00000 -0.00059 -0.00058 3.80590 Y36 -1.01892 0.00002 0.00000 -0.00101 -0.00101 -1.01993 Z36 2.20724 -0.00001 0.00000 -0.00047 -0.00053 2.20671 X37 3.59056 0.00000 0.00000 -0.00127 -0.00128 3.58929 Y37 1.01467 0.00000 0.00000 -0.00105 -0.00106 1.01361 Z37 2.19641 0.00000 0.00000 -0.00003 -0.00008 2.19633 X38 2.00095 -0.00003 0.00000 -0.00079 -0.00078 2.00017 Y38 -2.39171 -0.00002 0.00000 -0.00201 -0.00202 -2.39373 Z38 3.42331 0.00002 0.00000 -0.00145 -0.00151 3.42179 X39 -1.53842 0.00000 0.00000 -0.00021 -0.00020 -1.53862 Y39 -0.54741 0.00000 0.00000 -0.00052 -0.00055 -0.54795 Z39 -0.70704 0.00000 0.00000 -0.00064 -0.00071 -0.70775 X40 0.53280 -0.00001 0.00000 -0.00056 -0.00054 0.53226 Y40 -2.15322 0.00000 0.00000 -0.00104 -0.00106 -2.15428 Z40 -0.17006 -0.00001 0.00000 -0.00101 -0.00108 -0.17113 X41 2.08104 0.00000 0.00000 -0.00015 -0.00013 2.08091 Y41 -4.42889 0.00000 0.00000 -0.00204 -0.00205 -4.43094 Z41 3.58030 0.00000 0.00000 -0.00207 -0.00213 3.57817 X42 5.98007 0.00000 0.00000 -0.00005 -0.00004 5.98003 Y42 -1.98076 0.00000 0.00000 0.00003 0.00003 -1.98073 Z42 0.82032 0.00000 0.00000 -0.00026 -0.00031 0.82001 X43 7.37861 0.00000 0.00000 0.00025 0.00025 7.37886 Y43 -0.27060 0.00000 0.00000 0.00097 0.00098 -0.26961 Z43 -0.63789 0.00000 0.00000 0.00113 0.00109 -0.63680 X44 6.70546 -0.00001 0.00000 0.00031 0.00033 6.70579 Y44 -4.52630 0.00000 0.00000 0.00012 0.00013 -4.52617 Z44 0.86502 0.00000 0.00000 -0.00127 -0.00131 0.86371 X45 9.44507 0.00000 0.00000 0.00118 0.00119 9.44626 Y45 -1.08620 0.00001 0.00000 0.00203 0.00205 -1.08415 Z45 -2.03143 0.00000 0.00000 0.00184 0.00180 -2.02963 X46 6.80042 0.00000 0.00000 -0.00025 -0.00025 6.80017 Y46 1.69684 0.00001 0.00000 0.00089 0.00090 1.69774 Z46 -0.68934 0.00000 0.00000 0.00162 0.00157 -0.68777 X47 8.77300 0.00000 0.00000 0.00122 0.00125 8.77425 Y47 -5.33382 0.00000 0.00000 0.00118 0.00119 -5.33262 Z47 -0.52457 0.00000 0.00000 -0.00057 -0.00061 -0.52518 X48 5.66518 0.00000 0.00000 -0.00010 -0.00007 5.66510 Y48 -5.87865 0.00000 0.00000 -0.00064 -0.00064 -5.87928 Z48 1.99773 0.00000 0.00000 -0.00256 -0.00261 1.99512 X49 10.14498 0.00000 0.00000 0.00178 0.00180 10.14678 Y49 -3.61859 0.00000 0.00000 0.00213 0.00216 -3.61643 Z49 -1.97666 0.00000 0.00000 0.00109 0.00105 -1.97561 X50 10.50841 0.00000 0.00000 0.00147 0.00148 10.50989 Y50 0.25107 0.00000 0.00000 0.00279 0.00282 0.25388 Z50 -3.16034 0.00000 0.00000 0.00302 0.00298 -3.15735 X51 9.32458 0.00000 0.00000 0.00156 0.00160 9.32618 Y51 -7.30533 0.00000 0.00000 0.00124 0.00127 -7.30406 Z51 -0.47586 0.00000 0.00000 -0.00127 -0.00131 -0.47717 X52 11.76062 0.00001 0.00000 0.00267 0.00271 11.76333 Y52 -4.25973 0.00000 0.00000 0.00296 0.00299 -4.25673 Z52 -3.06014 0.00000 0.00000 0.00180 0.00177 -3.05837 X53 0.58098 0.00000 0.00000 -0.00133 -0.00133 0.57964 Y53 -1.43379 0.00000 0.00000 -0.00293 -0.00295 -1.43674 Z53 4.53854 0.00000 0.00000 -0.00142 -0.00148 4.53706 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002995 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-2.116301D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775197 1.420561 -1.370236 2 8 0 1.566019 2.297896 -0.579378 3 6 0 -0.479176 1.164964 -0.523304 4 8 0 -0.233231 1.859623 0.671345 5 6 0 -1.981504 -0.411727 0.738323 6 8 0 -2.533385 -1.704779 0.761388 7 6 0 -3.150784 0.463099 0.271808 8 8 0 -3.815552 -0.420478 -0.614549 9 6 0 -2.767036 1.762608 -0.410847 10 8 0 -1.601289 1.669032 -1.218842 11 6 0 0.003164 4.123232 -0.216511 12 6 0 1.480990 3.246693 1.620851 13 6 0 0.704792 2.902319 0.369969 14 6 0 -3.727976 -1.715664 -0.041585 15 6 0 -4.914457 -1.988223 0.873089 16 6 0 -3.597702 -2.731135 -1.156725 17 1 0 1.340355 0.506781 -1.547207 18 1 0 0.489874 1.878759 -2.319759 19 1 0 -1.650762 -0.133659 1.739770 20 1 0 -3.798879 0.704488 1.123759 21 1 0 -3.571994 2.076779 -1.074026 22 1 0 -2.621970 2.529973 0.354721 23 1 0 -0.717376 4.516886 0.503231 24 1 0 -0.525726 3.869011 -1.134562 25 1 0 0.742992 4.896395 -0.431776 26 1 0 0.807971 3.672375 2.366579 27 1 0 2.246434 3.986301 1.381149 28 1 0 1.963739 2.366162 2.043795 29 1 0 -4.785604 -2.952015 1.369577 30 1 0 -5.837824 -2.013213 0.290832 31 1 0 -4.997641 -1.214646 1.638980 32 1 0 -3.503293 -3.733615 -0.734477 33 1 0 -2.710515 -2.498228 -1.743519 34 1 0 -4.485301 -2.702956 -1.792419 35 8 0 -0.838913 -1.050619 -1.349891 36 6 0 2.026001 -0.551567 1.300596 37 1 0 1.907853 0.524161 1.296564 38 6 0 1.072892 -1.282543 1.942685 39 6 0 -0.803138 -0.308985 -0.241095 40 8 0 0.295527 -1.155807 0.041630 41 1 0 1.119153 -2.360550 2.023976 42 6 0 3.178096 -1.055240 0.566000 43 6 0 3.915287 -0.146296 -0.203751 44 6 0 3.566558 -2.400995 0.587273 45 6 0 5.010648 -0.572751 -0.941480 46 1 0 3.605647 0.893809 -0.229290 47 6 0 4.662468 -2.823173 -0.148363 48 1 0 3.018252 -3.119637 1.185067 49 6 0 5.385733 -1.911596 -0.914734 50 1 0 5.571122 0.137947 -1.537336 51 1 0 4.957951 -3.865485 -0.124394 52 1 0 6.242228 -2.246852 -1.488235 53 1 0 0.319581 -0.779387 2.533608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2927455 0.1484853 0.1129346 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 2827.7357338515 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 = 2827.6856488240 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= 1.69D-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 -0.000051 0.000012 0.000036 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= 32788908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 4.50D-15 for 3298 378. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3146 603. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287368 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0036 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=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 0.000000078 0.000001402 0.000001249 2 8 0.000000194 0.000001271 0.000001719 3 6 -0.000000956 -0.000000731 0.000001498 4 8 -0.000000861 -0.000000171 0.000001143 5 6 -0.000000518 -0.000001259 -0.000001767 6 8 0.000001595 -0.000004771 -0.000000191 7 6 0.000000152 0.000000243 0.000000008 8 8 -0.000001466 0.000001824 -0.000002530 9 6 -0.000001637 0.000001643 0.000001533 10 8 -0.000001351 0.000001318 0.000001870 11 6 0.000001376 -0.000000200 0.000005189 12 6 0.000000034 -0.000000483 0.000004116 13 6 -0.000000548 0.000000602 0.000003028 14 6 -0.000000515 -0.000002656 -0.000001015 15 6 0.000007002 -0.000003095 -0.000010530 16 6 0.000000575 -0.000000739 -0.000002190 17 1 0.000000458 -0.000000035 -0.000000598 18 1 -0.000000523 0.000001139 -0.000000258 19 1 -0.000002093 -0.000000078 0.000000003 20 1 -0.000000485 -0.000000909 0.000001029 21 1 0.000001302 -0.000000583 0.000001478 22 1 -0.000001599 -0.000001922 -0.000000701 23 1 -0.000001233 0.000000224 0.000002336 24 1 -0.000002351 -0.000000631 -0.000001461 25 1 0.000000277 -0.000000604 0.000002144 26 1 0.000000080 -0.000000578 0.000000862 27 1 -0.000001380 -0.000000868 0.000002228 28 1 -0.000000814 0.000001119 0.000000253 29 1 0.000003131 -0.000010942 0.000002608 30 1 -0.000009057 0.000000437 -0.000007710 31 1 -0.000001066 0.000009616 0.000010870 32 1 0.000001013 -0.000001403 -0.000000107 33 1 0.000003252 0.000000490 -0.000003872 34 1 -0.000001042 0.000001083 -0.000002186 35 8 -0.000008101 0.000007587 -0.000004076 36 6 -0.000051568 -0.000023526 0.000017496 37 1 0.000000735 -0.000004814 0.000004504 38 6 0.000048150 0.000020334 -0.000031678 39 6 0.000000849 -0.000004508 -0.000007075 40 8 0.000011843 0.000000389 0.000014073 41 1 -0.000000167 -0.000000177 -0.000002387 42 6 -0.000000397 -0.000000620 -0.000000859 43 6 0.000007791 0.000005890 -0.000006295 44 6 0.000011062 -0.000005791 -0.000005487 45 6 -0.000001041 -0.000002763 0.000002618 46 1 0.000004139 -0.000007313 0.000001414 47 6 -0.000003447 0.000000228 0.000001871 48 1 0.000001502 -0.000001798 0.000000436 49 6 0.000004479 0.000009468 -0.000006019 50 1 0.000000818 0.000001777 -0.000000640 51 1 -0.000001019 0.000001536 -0.000000108 52 1 -0.000012931 0.000006998 0.000005418 53 1 -0.000003717 0.000007350 0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051568 RMS 0.000007804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 45 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 9 10 11 12 13 20 21 22 23 24 25 26 27 28 30 36 37 38 39 40 41 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.12384 0.00002 0.00026 0.00039 0.00061 Eigenvalues --- 0.00089 0.00119 0.00168 0.00170 0.00191 Eigenvalues --- 0.00198 0.00259 0.00282 0.00306 0.00383 Eigenvalues --- 0.00461 0.00577 0.00612 0.00663 0.00831 Eigenvalues --- 0.00850 0.00912 0.01204 0.01465 0.01504 Eigenvalues --- 0.01529 0.01895 0.01923 0.02195 0.02592 Eigenvalues --- 0.02651 0.03008 0.03089 0.03288 0.03468 Eigenvalues --- 0.03501 0.03771 0.03971 0.04356 0.04620 Eigenvalues --- 0.04689 0.05092 0.05108 0.05298 0.05458 Eigenvalues --- 0.05496 0.05624 0.05818 0.05905 0.05957 Eigenvalues --- 0.06241 0.06514 0.06571 0.06750 0.06977 Eigenvalues --- 0.07290 0.07548 0.07824 0.08165 0.08671 Eigenvalues --- 0.08893 0.09361 0.09635 0.09802 0.10261 Eigenvalues --- 0.10354 0.10515 0.10602 0.10711 0.11144 Eigenvalues --- 0.11485 0.11812 0.11978 0.12463 0.12820 Eigenvalues --- 0.13100 0.13314 0.13769 0.14720 0.14978 Eigenvalues --- 0.15664 0.16527 0.17802 0.18471 0.18545 Eigenvalues --- 0.19432 0.19741 0.20736 0.20761 0.21156 Eigenvalues --- 0.21971 0.22394 0.23106 0.23521 0.24407 Eigenvalues --- 0.24817 0.26222 0.26866 0.30794 0.32677 Eigenvalues --- 0.33176 0.36522 0.37696 0.37958 0.42004 Eigenvalues --- 0.43993 0.45691 0.45937 0.49142 0.49755 Eigenvalues --- 0.50209 0.53130 0.55253 0.56897 0.58008 Eigenvalues --- 0.59941 0.61440 0.62899 0.63412 0.66658 Eigenvalues --- 0.68513 0.69091 0.72262 0.74558 0.75787 Eigenvalues --- 0.76205 0.78576 0.78843 0.79213 0.80705 Eigenvalues --- 0.80970 0.83277 0.83836 0.84699 0.85134 Eigenvalues --- 0.85415 0.85806 0.86853 0.87623 0.88605 Eigenvalues --- 0.89596 0.90119 0.91454 0.93388 0.94101 Eigenvalues --- 1.00770 1.02757 1.04107 1.10787 1.14106 Eigenvalues --- 1.28893 1.30678 1.33400 Eigenvectors required to have negative eigenvalues: Z40 X40 X38 Z36 X35 1 0.71837 0.40992 -0.23432 -0.22724 -0.22192 Z38 Y39 Z35 Y35 Y40 1 -0.21486 -0.14485 -0.13271 0.12895 0.12771 RFO step: Lambda0=1.625957806D-09 Lambda=-3.07599551D-08. Linear search not attempted -- option 19 set. TrRot= -0.000016 -0.000001 0.000034 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45486 0.00000 0.00000 -0.00023 -0.00024 1.45462 Y1 2.70775 0.00000 0.00000 -0.00050 -0.00050 2.70725 Z1 -2.84566 0.00000 0.00000 -0.00027 -0.00023 -2.84590 X2 2.95459 0.00000 0.00000 0.00014 0.00012 2.95472 Y2 4.36279 0.00000 0.00000 -0.00048 -0.00048 4.36231 Z2 -1.35326 0.00000 0.00000 -0.00068 -0.00063 -1.35390 X3 -0.91726 0.00000 0.00000 -0.00001 -0.00002 -0.91728 Y3 2.23466 0.00000 0.00000 -0.00017 -0.00018 2.23449 Z3 -1.24475 0.00000 0.00000 0.00017 0.00020 -1.24455 X4 -0.44839 0.00000 0.00000 0.00048 0.00046 -0.44793 Y4 3.54890 0.00000 0.00000 -0.00006 -0.00006 3.54884 Z4 1.01107 0.00000 0.00000 -0.00001 0.00003 1.01110 X5 -3.76619 0.00000 0.00000 -0.00022 -0.00024 -3.76643 Y5 -0.73232 0.00000 0.00000 -0.00020 -0.00021 -0.73252 Z5 1.14314 0.00000 0.00000 0.00018 0.00020 1.14335 X6 -4.81709 0.00000 0.00000 -0.00034 -0.00036 -4.81745 Y6 -3.17234 0.00000 0.00000 -0.00017 -0.00018 -3.17252 Z6 1.18993 0.00000 0.00000 -0.00016 -0.00014 1.18980 X7 -5.97031 0.00000 0.00000 -0.00012 -0.00014 -5.97045 Y7 0.92689 0.00000 0.00000 0.00001 0.00000 0.92690 Z7 0.25913 0.00000 0.00000 0.00033 0.00035 0.25948 X8 -7.23186 0.00000 0.00000 -0.00016 -0.00017 -7.23203 Y8 -0.74096 0.00000 0.00000 0.00030 0.00030 -0.74067 Z8 -1.41370 0.00000 0.00000 0.00008 0.00009 -1.41361 X9 -5.23699 0.00000 0.00000 0.00006 0.00004 -5.23695 Y9 3.37848 0.00000 0.00000 0.00010 0.00009 3.37857 Z9 -1.03415 0.00000 0.00000 0.00063 0.00065 -1.03350 X10 -3.03451 0.00000 0.00000 -0.00011 -0.00012 -3.03463 Y10 3.19237 0.00000 0.00000 -0.00004 -0.00005 3.19233 Z10 -2.56061 0.00000 0.00000 0.00042 0.00044 -2.56016 X11 0.01247 0.00000 0.00000 0.00052 0.00050 0.01298 Y11 7.82275 0.00000 0.00000 -0.00023 -0.00023 7.82252 Z11 -0.67247 0.00001 0.00000 -0.00047 -0.00043 -0.67290 X12 2.79943 0.00000 0.00000 0.00101 0.00099 2.80042 Y12 6.16188 0.00000 0.00000 -0.00007 -0.00007 6.16181 Z12 2.80213 0.00000 0.00000 -0.00082 -0.00078 2.80135 X13 1.33071 0.00000 0.00000 0.00054 0.00052 1.33122 Y13 5.51272 0.00000 0.00000 -0.00022 -0.00022 5.51250 Z13 0.43905 0.00000 0.00000 -0.00049 -0.00045 0.43860 X14 -7.07447 0.00000 0.00000 -0.00028 -0.00029 -7.07476 Y14 -3.18757 0.00000 0.00000 0.00013 0.00012 -3.18745 Z14 -0.32764 0.00000 0.00000 -0.00027 -0.00026 -0.32790 X15 -9.31841 0.00001 0.00000 -0.00039 -0.00040 -9.31882 Y15 -3.69296 0.00000 0.00000 -0.00004 -0.00005 -3.69301 Z15 1.40134 -0.00001 0.00000 -0.00046 -0.00045 1.40089 X16 -6.83439 0.00000 0.00000 -0.00026 -0.00027 -6.83466 Y16 -5.11018 0.00000 0.00000 0.00042 0.00041 -5.10976 Z16 -2.43233 0.00000 0.00000 -0.00055 -0.00054 -2.43287 X17 2.51723 0.00000 0.00000 -0.00042 -0.00043 2.51680 Y17 0.97702 0.00000 0.00000 -0.00061 -0.00061 0.97641 Z17 -3.17766 0.00000 0.00000 -0.00031 -0.00027 -3.17794 X18 0.91867 0.00000 0.00000 -0.00048 -0.00049 0.91818 Y18 3.57295 0.00000 0.00000 -0.00062 -0.00062 3.57233 Z18 -4.64122 0.00000 0.00000 -0.00026 -0.00022 -4.64144 X19 -3.13962 0.00000 0.00000 -0.00028 -0.00030 -3.13993 Y19 -0.20634 0.00000 0.00000 -0.00046 -0.00046 -0.20680 Z19 3.03495 0.00000 0.00000 0.00027 0.00030 3.03525 X20 -7.19367 0.00000 0.00000 -0.00013 -0.00015 -7.19382 Y20 1.38923 0.00000 0.00000 -0.00014 -0.00014 1.38909 Z20 1.86836 0.00000 0.00000 0.00037 0.00039 1.86874 X21 -6.75608 0.00000 0.00000 0.00004 0.00003 -6.75605 Y21 3.97546 0.00000 0.00000 0.00046 0.00045 3.97591 Z21 -2.28832 0.00000 0.00000 0.00084 0.00086 -2.28746 X22 -4.95823 0.00000 0.00000 0.00036 0.00034 -4.95790 Y22 4.82964 0.00000 0.00000 -0.00014 -0.00014 4.82950 Z22 0.41063 0.00000 0.00000 0.00080 0.00082 0.41144 X23 -1.34682 0.00000 0.00000 0.00095 0.00093 -1.34589 Y23 8.57293 0.00000 0.00000 0.00014 0.00014 8.57307 Z23 0.68652 0.00000 0.00000 -0.00023 -0.00020 0.68632 X24 -0.98840 0.00000 0.00000 0.00003 0.00001 -0.98839 Y24 7.34327 0.00000 0.00000 -0.00034 -0.00034 7.34292 Z24 -2.40677 0.00000 0.00000 -0.00017 -0.00014 -2.40691 X25 1.41536 0.00000 0.00000 0.00063 0.00061 1.41597 Y25 9.27868 0.00000 0.00000 -0.00048 -0.00048 9.27820 Z25 -1.08111 0.00000 0.00000 -0.00100 -0.00097 -1.08207 X26 1.53013 0.00000 0.00000 0.00125 0.00121 1.53134 Y26 6.97237 0.00000 0.00000 -0.00024 -0.00024 6.97213 Z26 4.21015 0.00000 0.00000 -0.00052 -0.00048 4.20967 X27 4.25051 0.00000 0.00000 0.00072 0.00070 4.25121 Y27 7.55419 0.00000 0.00000 0.00012 0.00012 7.55430 Z27 2.34740 0.00000 0.00000 -0.00114 -0.00109 2.34631 X28 3.70617 0.00000 0.00000 0.00145 0.00142 3.70759 Y28 4.49602 0.00000 0.00000 0.00006 0.00006 4.49609 Z28 3.60370 0.00000 0.00000 -0.00106 -0.00101 3.60269 X29 -9.08096 0.00000 0.00000 -0.00070 -0.00072 -9.08168 Y29 -5.51378 -0.00001 0.00000 -0.00048 -0.00048 -5.51426 Z29 2.34205 0.00000 0.00000 -0.00110 -0.00109 2.34095 X30 -11.06338 -0.00001 0.00000 -0.00042 -0.00043 -11.06381 Y30 -3.73596 0.00000 0.00000 0.00069 0.00069 -3.73527 Z30 0.30094 -0.00001 0.00000 -0.00055 -0.00054 0.30040 X31 -9.47094 0.00000 0.00000 -0.00013 -0.00015 -9.47109 Y31 -2.22865 0.00001 0.00000 -0.00048 -0.00049 -2.22914 Z31 2.84667 0.00001 0.00000 0.00012 0.00013 2.84680 X32 -6.66225 0.00000 0.00000 -0.00027 -0.00028 -6.66254 Y32 -7.00408 0.00000 0.00000 0.00031 0.00030 -7.00378 Z32 -1.63183 0.00000 0.00000 -0.00079 -0.00078 -1.63260 X33 -5.15632 0.00000 0.00000 -0.00025 -0.00026 -5.15658 Y33 -4.67703 0.00000 0.00000 0.00054 0.00054 -4.67650 Z33 -3.54166 0.00000 0.00000 -0.00051 -0.00049 -3.54215 X34 -8.51142 0.00000 0.00000 -0.00027 -0.00027 -8.51170 Y34 -5.05306 0.00000 0.00000 0.00061 0.00060 -5.05246 Z34 -3.63384 0.00000 0.00000 -0.00055 -0.00053 -3.63437 X35 -1.61064 -0.00001 0.00000 -0.00006 -0.00007 -1.61071 Y35 -1.95204 0.00001 0.00000 -0.00011 -0.00012 -1.95215 Z35 -2.80119 0.00000 0.00000 0.00029 0.00032 -2.80087 X36 3.80590 -0.00005 0.00000 -0.00040 -0.00042 3.80548 Y36 -1.01993 -0.00002 0.00000 -0.00052 -0.00052 -1.02045 Z36 2.20671 0.00002 0.00000 0.00055 0.00059 2.20730 X37 3.58929 0.00000 0.00000 -0.00060 -0.00062 3.58867 Y37 1.01361 0.00000 0.00000 -0.00057 -0.00057 1.01304 Z37 2.19633 0.00000 0.00000 0.00107 0.00112 2.19745 X38 2.00017 0.00005 0.00000 0.00012 0.00010 2.00027 Y38 -2.39373 0.00002 0.00000 -0.00087 -0.00087 -2.39461 Z38 3.42179 -0.00003 0.00000 0.00052 0.00056 3.42235 X39 -1.53862 0.00000 0.00000 -0.00012 -0.00014 -1.53876 Y39 -0.54795 0.00000 0.00000 -0.00014 -0.00014 -0.54809 Z39 -0.70775 -0.00001 0.00000 0.00028 0.00031 -0.70744 X40 0.53226 0.00001 0.00000 -0.00013 -0.00014 0.53212 Y40 -2.15428 0.00000 0.00000 -0.00021 -0.00021 -2.15449 Z40 -0.17113 0.00001 0.00000 0.00035 0.00038 -0.17075 X41 2.08091 0.00000 0.00000 0.00020 0.00018 2.08109 Y41 -4.43094 0.00000 0.00000 -0.00091 -0.00091 -4.43184 Z41 3.57817 0.00000 0.00000 -0.00002 0.00002 3.57818 X42 5.98003 0.00000 0.00000 -0.00018 -0.00020 5.97984 Y42 -1.98073 0.00000 0.00000 0.00001 0.00002 -1.98072 Z42 0.82001 0.00000 0.00000 0.00043 0.00048 0.82049 X43 7.37886 0.00001 0.00000 -0.00070 -0.00071 7.37815 Y43 -0.26961 0.00001 0.00000 0.00035 0.00036 -0.26925 Z43 -0.63680 -0.00001 0.00000 0.00033 0.00038 -0.63642 X44 6.70579 0.00001 0.00000 0.00059 0.00057 6.70636 Y44 -4.52617 -0.00001 0.00000 0.00022 0.00022 -4.52595 Z44 0.86371 -0.00001 0.00000 0.00052 0.00057 0.86428 X45 9.44626 0.00000 0.00000 -0.00071 -0.00072 9.44554 Y45 -1.08415 0.00000 0.00000 0.00086 0.00087 -1.08328 Z45 -2.02963 0.00000 0.00000 0.00006 0.00012 -2.02951 X46 6.80017 0.00000 0.00000 -0.00112 -0.00114 6.79903 Y46 1.69774 -0.00001 0.00000 0.00019 0.00019 1.69793 Z46 -0.68777 0.00000 0.00000 0.00044 0.00050 -0.68727 X47 8.77425 0.00000 0.00000 0.00057 0.00056 8.77481 Y47 -5.33262 0.00000 0.00000 0.00074 0.00074 -5.33189 Z47 -0.52518 0.00000 0.00000 0.00025 0.00030 -0.52487 X48 5.66510 0.00000 0.00000 0.00120 0.00119 5.66629 Y48 -5.87928 0.00000 0.00000 -0.00001 -0.00001 -5.87930 Z48 1.99512 0.00000 0.00000 0.00082 0.00087 1.99598 X49 10.14678 0.00000 0.00000 -0.00017 -0.00018 10.14661 Y49 -3.61643 0.00001 0.00000 0.00106 0.00106 -3.61537 Z49 -1.97561 -0.00001 0.00000 -0.00007 -0.00001 -1.97562 X50 10.50989 0.00000 0.00000 -0.00117 -0.00118 10.50871 Y50 0.25388 0.00000 0.00000 0.00111 0.00112 0.25500 Z50 -3.15735 0.00000 0.00000 -0.00008 -0.00002 -3.15737 X51 9.32618 0.00000 0.00000 0.00111 0.00109 9.32727 Y51 -7.30406 0.00000 0.00000 0.00089 0.00090 -7.30316 Z51 -0.47717 0.00000 0.00000 0.00027 0.00033 -0.47685 X52 11.76333 -0.00001 0.00000 -0.00032 -0.00033 11.76300 Y52 -4.25673 0.00001 0.00000 0.00146 0.00146 -4.25527 Z52 -3.05837 0.00001 0.00000 -0.00041 -0.00035 -3.05872 X53 0.57964 0.00000 0.00000 0.00004 0.00001 0.57965 Y53 -1.43674 0.00001 0.00000 -0.00119 -0.00119 -1.43794 Z53 4.53706 0.00001 0.00000 0.00076 0.00080 4.53786 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.477571D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775197 1.420561 -1.370236 2 8 0 1.566019 2.297896 -0.579378 3 6 0 -0.479176 1.164964 -0.523304 4 8 0 -0.233231 1.859623 0.671345 5 6 0 -1.981504 -0.411727 0.738323 6 8 0 -2.533385 -1.704779 0.761388 7 6 0 -3.150784 0.463099 0.271808 8 8 0 -3.815552 -0.420478 -0.614549 9 6 0 -2.767036 1.762608 -0.410847 10 8 0 -1.601289 1.669032 -1.218842 11 6 0 0.003164 4.123232 -0.216511 12 6 0 1.480990 3.246693 1.620851 13 6 0 0.704792 2.902319 0.369969 14 6 0 -3.727976 -1.715664 -0.041585 15 6 0 -4.914457 -1.988223 0.873089 16 6 0 -3.597702 -2.731135 -1.156725 17 1 0 1.340355 0.506781 -1.547207 18 1 0 0.489874 1.878759 -2.319759 19 1 0 -1.650762 -0.133659 1.739770 20 1 0 -3.798879 0.704488 1.123759 21 1 0 -3.571994 2.076779 -1.074026 22 1 0 -2.621970 2.529973 0.354721 23 1 0 -0.717376 4.516886 0.503231 24 1 0 -0.525726 3.869011 -1.134562 25 1 0 0.742992 4.896395 -0.431776 26 1 0 0.807971 3.672375 2.366579 27 1 0 2.246434 3.986301 1.381149 28 1 0 1.963739 2.366162 2.043795 29 1 0 -4.785604 -2.952015 1.369577 30 1 0 -5.837824 -2.013213 0.290832 31 1 0 -4.997641 -1.214646 1.638980 32 1 0 -3.503293 -3.733615 -0.734477 33 1 0 -2.710515 -2.498228 -1.743519 34 1 0 -4.485301 -2.702956 -1.792419 35 8 0 -0.838913 -1.050619 -1.349891 36 6 0 2.026001 -0.551567 1.300596 37 1 0 1.907853 0.524161 1.296564 38 6 0 1.072892 -1.282543 1.942685 39 6 0 -0.803138 -0.308985 -0.241095 40 8 0 0.295527 -1.155807 0.041630 41 1 0 1.119153 -2.360550 2.023976 42 6 0 3.178096 -1.055240 0.566000 43 6 0 3.915287 -0.146296 -0.203751 44 6 0 3.566558 -2.400995 0.587273 45 6 0 5.010648 -0.572751 -0.941480 46 1 0 3.605647 0.893809 -0.229290 47 6 0 4.662468 -2.823173 -0.148363 48 1 0 3.018252 -3.119637 1.185067 49 6 0 5.385733 -1.911596 -0.914734 50 1 0 5.571122 0.137947 -1.537336 51 1 0 4.957951 -3.865485 -0.124394 52 1 0 6.242228 -2.246852 -1.488235 53 1 0 0.319581 -0.779387 2.533608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2927455 0.1484853 0.1129346 ********************************************************************** 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 -- -19.32324 -19.27539 -19.26758 -19.26625 -19.26011 Alpha occ. eigenvalues -- -19.25639 -19.25385 -10.40221 -10.40108 -10.39419 Alpha occ. eigenvalues -- -10.39229 -10.34819 -10.34671 -10.33982 -10.33815 Alpha occ. eigenvalues -- -10.33238 -10.32187 -10.31196 -10.30263 -10.30079 Alpha occ. eigenvalues -- -10.30034 -10.29813 -10.29728 -10.28003 -10.27404 Alpha occ. eigenvalues -- -10.27163 -10.26685 -1.23345 -1.21331 -1.19901 Alpha occ. eigenvalues -- -1.16190 -1.11181 -1.10649 -1.02495 -0.98049 Alpha occ. eigenvalues -- -0.92302 -0.91668 -0.91442 -0.86202 -0.85439 Alpha occ. eigenvalues -- -0.84607 -0.83992 -0.80826 -0.79966 -0.79456 Alpha occ. eigenvalues -- -0.74514 -0.74034 -0.73192 -0.71363 -0.69227 Alpha occ. eigenvalues -- -0.68068 -0.67304 -0.66619 -0.62914 -0.62237 Alpha occ. eigenvalues -- -0.62009 -0.61572 -0.59234 -0.58927 -0.58246 Alpha occ. eigenvalues -- -0.56920 -0.56014 -0.55780 -0.55296 -0.54964 Alpha occ. eigenvalues -- -0.54384 -0.53863 -0.53755 -0.52140 -0.51941 Alpha occ. eigenvalues -- -0.51377 -0.50457 -0.50250 -0.48993 -0.48604 Alpha occ. eigenvalues -- -0.48131 -0.48108 -0.47818 -0.47752 -0.47220 Alpha occ. eigenvalues -- -0.46542 -0.46103 -0.45938 -0.45155 -0.45021 Alpha occ. eigenvalues -- -0.44506 -0.44092 -0.44035 -0.43221 -0.43010 Alpha occ. eigenvalues -- -0.42039 -0.41691 -0.39154 -0.37503 -0.37263 Alpha occ. eigenvalues -- -0.37109 -0.35897 -0.34814 -0.34577 -0.33339 Alpha occ. eigenvalues -- -0.30763 Alpha virt. eigenvalues -- -0.05197 0.02209 0.04884 0.10716 0.10995 Alpha virt. eigenvalues -- 0.12453 0.12868 0.14060 0.14389 0.14881 Alpha virt. eigenvalues -- 0.15373 0.15976 0.16643 0.16773 0.16881 Alpha virt. eigenvalues -- 0.17454 0.17623 0.18398 0.18783 0.19265 Alpha virt. eigenvalues -- 0.19428 0.20106 0.20204 0.20883 0.21677 Alpha virt. eigenvalues -- 0.21974 0.22364 0.22682 0.23153 0.23530 Alpha virt. eigenvalues -- 0.23642 0.23907 0.24265 0.25087 0.25362 Alpha virt. eigenvalues -- 0.25651 0.26837 0.27836 0.28396 0.29053 Alpha virt. eigenvalues -- 0.29494 0.30572 0.31049 0.31440 0.31660 Alpha virt. eigenvalues -- 0.32076 0.32354 0.33651 0.34373 0.34584 Alpha virt. eigenvalues -- 0.35048 0.35895 0.36357 0.36811 0.36990 Alpha virt. eigenvalues -- 0.38136 0.38679 0.38971 0.39398 0.40023 Alpha virt. eigenvalues -- 0.41071 0.41344 0.41803 0.42631 0.43265 Alpha virt. eigenvalues -- 0.44427 0.45729 0.46619 0.46850 0.47569 Alpha virt. eigenvalues -- 0.47740 0.48501 0.49099 0.49203 0.49692 Alpha virt. eigenvalues -- 0.50335 0.50809 0.51124 0.51514 0.51995 Alpha virt. eigenvalues -- 0.52211 0.52781 0.52969 0.53512 0.53719 Alpha virt. eigenvalues -- 0.54464 0.54645 0.55759 0.56295 0.57059 Alpha virt. eigenvalues -- 0.57393 0.57850 0.58170 0.59153 0.59527 Alpha virt. eigenvalues -- 0.60675 0.60759 0.61565 0.61952 0.62204 Alpha virt. eigenvalues -- 0.62989 0.63786 0.64015 0.64351 0.64899 Alpha virt. eigenvalues -- 0.65454 0.65663 0.66407 0.66639 0.67099 Alpha virt. eigenvalues -- 0.67481 0.67811 0.67901 0.68328 0.68541 Alpha virt. eigenvalues -- 0.69048 0.69396 0.69689 0.69958 0.70346 Alpha virt. eigenvalues -- 0.70709 0.70957 0.71751 0.72175 0.72603 Alpha virt. eigenvalues -- 0.73143 0.73927 0.74100 0.74765 0.75991 Alpha virt. eigenvalues -- 0.76548 0.77161 0.77549 0.79272 0.79500 Alpha virt. eigenvalues -- 0.80567 0.80905 0.81736 0.82626 0.83658 Alpha virt. eigenvalues -- 0.83865 0.84467 0.86889 0.87424 0.88097 Alpha virt. eigenvalues -- 0.88969 0.89982 0.90561 0.92307 0.92763 Alpha virt. eigenvalues -- 0.93204 0.93514 0.95405 0.95520 0.96816 Alpha virt. eigenvalues -- 0.97065 0.97476 0.98650 0.99645 0.99775 Alpha virt. eigenvalues -- 1.00966 1.01355 1.02223 1.03129 1.03819 Alpha virt. eigenvalues -- 1.04807 1.06502 1.06619 1.08504 1.10086 Alpha virt. eigenvalues -- 1.10452 1.11222 1.11877 1.12984 1.14187 Alpha virt. eigenvalues -- 1.14590 1.15187 1.15260 1.16584 1.17111 Alpha virt. eigenvalues -- 1.17991 1.19374 1.19695 1.20072 1.21224 Alpha virt. eigenvalues -- 1.22101 1.23674 1.24396 1.25184 1.25533 Alpha virt. eigenvalues -- 1.27339 1.28238 1.30098 1.30682 1.32163 Alpha virt. eigenvalues -- 1.32976 1.33540 1.34770 1.35968 1.36581 Alpha virt. eigenvalues -- 1.38717 1.39202 1.41507 1.42652 1.44159 Alpha virt. eigenvalues -- 1.45041 1.46268 1.46756 1.47451 1.47993 Alpha virt. eigenvalues -- 1.48596 1.48986 1.50862 1.51080 1.51696 Alpha virt. eigenvalues -- 1.52888 1.53324 1.53668 1.54543 1.54690 Alpha virt. eigenvalues -- 1.54788 1.55817 1.55975 1.56618 1.57549 Alpha virt. eigenvalues -- 1.58185 1.58413 1.59287 1.59690 1.60072 Alpha virt. eigenvalues -- 1.60833 1.61627 1.62282 1.62675 1.62984 Alpha virt. eigenvalues -- 1.63392 1.63782 1.64387 1.64661 1.65683 Alpha virt. eigenvalues -- 1.66320 1.66510 1.66669 1.67485 1.67829 Alpha virt. eigenvalues -- 1.68965 1.69279 1.69631 1.70363 1.71130 Alpha virt. eigenvalues -- 1.71816 1.72426 1.73058 1.73550 1.74520 Alpha virt. eigenvalues -- 1.75066 1.75678 1.76011 1.77013 1.77333 Alpha virt. eigenvalues -- 1.77677 1.77957 1.78769 1.80511 1.81123 Alpha virt. eigenvalues -- 1.82096 1.82356 1.82966 1.84174 1.84272 Alpha virt. eigenvalues -- 1.84704 1.85410 1.85848 1.86732 1.86971 Alpha virt. eigenvalues -- 1.87954 1.88605 1.89926 1.90461 1.91330 Alpha virt. eigenvalues -- 1.91639 1.92199 1.93931 1.95099 1.95787 Alpha virt. eigenvalues -- 1.96579 1.96938 1.97335 1.98499 1.98655 Alpha virt. eigenvalues -- 1.98827 1.99349 1.99826 1.99987 2.00507 Alpha virt. eigenvalues -- 2.00609 2.01175 2.02259 2.02485 2.02926 Alpha virt. eigenvalues -- 2.03839 2.05178 2.06231 2.06388 2.07594 Alpha virt. eigenvalues -- 2.08613 2.09839 2.11386 2.11762 2.14765 Alpha virt. eigenvalues -- 2.16035 2.16552 2.17922 2.19046 2.20097 Alpha virt. eigenvalues -- 2.20943 2.22702 2.23336 2.24940 2.25751 Alpha virt. eigenvalues -- 2.26098 2.27411 2.27679 2.28748 2.29152 Alpha virt. eigenvalues -- 2.31174 2.32723 2.32899 2.34236 2.35453 Alpha virt. eigenvalues -- 2.36107 2.37471 2.38172 2.39062 2.40524 Alpha virt. eigenvalues -- 2.41225 2.41952 2.42401 2.42817 2.44861 Alpha virt. eigenvalues -- 2.45495 2.45953 2.46494 2.48671 2.49256 Alpha virt. eigenvalues -- 2.50732 2.51334 2.51899 2.53043 2.54071 Alpha virt. eigenvalues -- 2.54635 2.56097 2.57374 2.58221 2.59929 Alpha virt. eigenvalues -- 2.60773 2.61310 2.61421 2.62274 2.63171 Alpha virt. eigenvalues -- 2.63740 2.64177 2.64514 2.64954 2.65293 Alpha virt. eigenvalues -- 2.65916 2.67158 2.67415 2.67725 2.69002 Alpha virt. eigenvalues -- 2.69572 2.70274 2.70502 2.71417 2.71706 Alpha virt. eigenvalues -- 2.72589 2.72878 2.73504 2.74458 2.75202 Alpha virt. eigenvalues -- 2.75812 2.77183 2.78233 2.80033 2.80729 Alpha virt. eigenvalues -- 2.81632 2.83228 2.84740 2.85940 2.86462 Alpha virt. eigenvalues -- 2.87350 2.88754 2.89278 2.89977 2.91011 Alpha virt. eigenvalues -- 2.92090 2.93261 2.94234 2.94734 2.95271 Alpha virt. eigenvalues -- 2.95769 2.96964 2.98341 2.98877 2.99406 Alpha virt. eigenvalues -- 3.00571 3.01418 3.02562 3.03938 3.04369 Alpha virt. eigenvalues -- 3.05822 3.06057 3.07380 3.08080 3.08424 Alpha virt. eigenvalues -- 3.10684 3.12005 3.13144 3.13653 3.15964 Alpha virt. eigenvalues -- 3.16640 3.18489 3.19537 3.20482 3.20677 Alpha virt. eigenvalues -- 3.21330 3.22988 3.24655 3.26633 3.27316 Alpha virt. eigenvalues -- 3.28359 3.28866 3.29403 3.31256 3.32833 Alpha virt. eigenvalues -- 3.33411 3.34479 3.35975 3.36311 3.38449 Alpha virt. eigenvalues -- 3.39731 3.40343 3.43610 3.44795 3.45326 Alpha virt. eigenvalues -- 3.46724 3.48952 3.50715 3.52364 3.53263 Alpha virt. eigenvalues -- 3.55869 3.56797 3.58753 3.61609 3.63603 Alpha virt. eigenvalues -- 3.68943 3.75429 3.75846 3.85302 3.87389 Alpha virt. eigenvalues -- 3.87676 3.87880 3.88766 3.90662 3.91353 Alpha virt. eigenvalues -- 3.92712 3.92769 3.94397 3.95434 3.98654 Alpha virt. eigenvalues -- 3.99958 4.05464 4.07101 4.09802 4.10635 Alpha virt. eigenvalues -- 4.11177 4.13408 4.16197 4.19402 4.22170 Alpha virt. eigenvalues -- 4.22850 4.22864 4.24920 4.26249 4.27623 Alpha virt. eigenvalues -- 4.30363 4.34277 4.37785 4.38574 4.43521 Alpha virt. eigenvalues -- 4.44501 4.55769 4.93139 5.02572 5.11811 Alpha virt. eigenvalues -- 5.14495 5.16336 5.16700 5.18342 5.21908 Alpha virt. eigenvalues -- 5.24528 5.27433 5.33602 5.41135 5.42741 Alpha virt. eigenvalues -- 5.44470 5.49338 5.52897 5.65145 5.69135 Alpha virt. eigenvalues -- 5.78710 5.86220 5.93749 5.96862 23.65311 Alpha virt. eigenvalues -- 23.74487 23.79921 23.80964 23.85236 23.95278 Alpha virt. eigenvalues -- 23.96433 23.97807 23.99838 24.03199 24.04475 Alpha virt. eigenvalues -- 24.05183 24.05679 24.06323 24.08368 24.08713 Alpha virt. eigenvalues -- 24.19123 24.23530 24.26098 24.32322 49.97629 Alpha virt. eigenvalues -- 50.05985 50.07333 50.07968 50.11422 50.12855 Alpha virt. eigenvalues -- 50.14774 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.038608 2 O -0.380091 3 C 0.069589 4 O -0.368046 5 C 0.001989 6 O -0.386355 7 C -0.044944 8 O -0.379250 9 C 0.022114 10 O -0.373938 11 C -0.246298 12 C -0.264606 13 C 0.103812 14 C 0.145786 15 C -0.241460 16 C -0.266426 17 H 0.154804 18 H 0.151682 19 H 0.165999 20 H 0.153749 21 H 0.145835 22 H 0.148240 23 H 0.136651 24 H 0.133211 25 H 0.134067 26 H 0.140409 27 H 0.141084 28 H 0.132770 29 H 0.128270 30 H 0.125876 31 H 0.119907 32 H 0.122576 33 H 0.129764 34 H 0.123907 35 O -0.389345 36 C -0.110844 37 H 0.164111 38 C -0.175109 39 C 0.446708 40 O -0.292799 41 H 0.161080 42 C -0.038009 43 C -0.113465 44 C -0.077224 45 C -0.128201 46 H 0.146131 47 C -0.125303 48 H 0.132933 49 C -0.103201 50 H 0.134279 51 H 0.135120 52 H 0.136980 53 H 0.176876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.345094 2 O -0.380091 3 C 0.069589 4 O -0.368046 5 C 0.167989 6 O -0.386355 7 C 0.108805 8 O -0.379250 9 C 0.316188 10 O -0.373938 11 C 0.157630 12 C 0.149656 13 C 0.103812 14 C 0.145786 15 C 0.132593 16 C 0.109821 35 O -0.389345 36 C 0.053267 38 C 0.162847 39 C 0.446708 40 O -0.292799 42 C -0.038009 43 C 0.032666 44 C 0.055708 45 C 0.006078 47 C 0.009817 49 C 0.033778 Electronic spatial extent (au): = 9855.8952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3134 Y= 2.9184 Z= 5.1802 Tot= 6.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.4840 YY= -143.0742 ZZ= -158.2777 XY= -8.2960 XZ= -9.4586 YZ= -0.3284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4612 YY= 3.8711 ZZ= -11.3324 XY= -8.2960 XZ= -9.4586 YZ= -0.3284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7059 YYY= 21.4223 ZZZ= 8.1663 XYY= 10.7363 XXY= -34.4696 XXZ= -22.2177 XZZ= -1.7818 YZZ= 9.4527 YYZ= 18.3588 XYZ= 0.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7677.8405 YYYY= -3584.1365 ZZZZ= -1041.0743 XXXY= -107.2491 XXXZ= -323.7179 YYYX= -57.8304 YYYZ= 12.4252 ZZZX= -21.8783 ZZZY= -15.4751 XXYY= -1778.6637 XXZZ= -1542.5289 YYZZ= -810.0826 XXYZ= 63.9990 YYXZ= 24.4577 ZZXY= 10.9795 N-N= 2.827685648824D+03 E-N=-8.706344140118D+03 KE= 1.299474269533D+03 1\1\GINC-CX1-1-12-3\FTS\RwB97XD\6-311G(d,p)\C20H26O7\RZEPA\14-Oct-2013 \0\\# opt=(calcfc,ts,noeigentest,cartesian) freq wb97xd/6-311g(d,p) sc rf=(cpcm,solvent=water) integral=grid=ultrafine output=wfn\\Title Card Required\\0,1\C,0.7698806093,1.4328790784,-1.5058603937\O,1.563503074 5,2.3086882971,-0.7161168493\C,-0.4853941814,1.1825332396,-0.658695512 1\O,-0.2372778455,1.877995774,0.5350356018\C,-1.9929826156,-0.38752605 26,0.6049248536\O,-2.5490954029,-1.6787326506,0.6296860933\C,-3.159353 052,0.4904916935,0.1371240815\O,-3.8269348768,-0.392100971,-0.74809855 95\C,-2.7712954966,1.7878147706,-0.5472503299\O,-1.6057923311,1.689332 027,-1.3550140637\C,0.0066008695,4.1396185092,-0.3558543157\C,1.481394 2125,3.2607282278,1.4828216378\C,0.7041787714,2.9172079937,0.232336043 8\C,-3.7436477331,-1.6867908578,-0.1733784016\C,-4.9310921505,-1.95422 94908,0.7415573841\C,-3.6166044349,-2.7041886447,-1.2871346837\H,1.332 0594511,0.5170157451,-1.6815468033\H,0.4861395046,1.8907260578,-2.4560 261898\H,-1.6614176471,-0.109190032,1.606025123\H,-3.8067269417,0.7351 513502,0.9886911976\H,-3.5751638889,2.1037233857,-1.2109243868\H,-2.62 37832421,2.5557340726,0.2172942554\H,-0.7127071899,4.5365999511,0.3632 909514\H,-0.5230401845,3.885889991,-1.273608503\H,0.7489737906,4.91006 43325,-0.5720968742\H,0.8097088068,3.6896181638,2.2279141333\H,2.24927 51464,3.9975028376,1.2421894933\H,1.9612215092,2.3791934792,1.90699708 97\H,-4.8054369025,-2.9177670609,1.2393577414\H,-5.854486669,-1.976983 5647,0.1592517257\H,-5.0118079673,-1.1793508017,1.5063954022\H,-3.5255 133484,-3.7064007208,-0.8635248654\H,-2.7286095405,-2.4749792813,-1.87 41636974\H,-4.5040518316,-2.673962259,-1.9229453116\O,-0.8523117248,-1 .0329744944,-1.4823233517\C,2.0139947893,-0.5397242073,1.1677432355\H, 1.8993699739,0.5363785369,1.1622485979\C,1.0584435798,-1.2667091296,1. 8107341373\C,-0.814203838,-0.2899650579,-0.3745264413\O,0.2816596436,- 1.13999627,-0.0905598131\H,1.1011690356,-2.3447508488,1.8934847175\C,3 .164497155,-1.048157692,0.4339309565\C,3.9047250111,-0.1426717749,-0.3 36981054\C,3.5485503622,-2.395146704,0.4570555517\C,4.9987472106,-0.57 37056606,-1.0740357373\H,3.598493872,0.8984056287,-0.3639510773\C,4.64 3134924,-2.8219034503,-0.2779121063\H,2.9978441037,-3.1111824866,1.055 7702679\C,5.3694452832,-1.9137343583,-1.0454479608\H,5.5615950311,0.13 43487379,-1.6707998603\H,4.9352019842,-3.8651429045,-0.25250951\H,6.22 48870157,-2.2525657675,-1.6184200483\H,0.3067342656,-0.7602920563,2.40 09094278\\Version=ES64L-G09RevD.01\State=1-A\HF=-1304.1228737\RMSD=6.1 44e-09\RMSF=7.804e-06\Dipole=0.9137547,1.1479516,2.0365615\Quadrupole= 5.5080371,2.9178812,-8.4259183,-6.1859471,-7.0234876,-0.2369998\PG=C01 [X(C20H26O7)]\\@ Writing a WFN file to "a.wfn" THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 3 days 16 hours 57 minutes 58.7 seconds. File lengths (MBytes): RWF= 2225 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 23:46:57 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in file; cartesian coordinates used. C 0.769880609275 1.432879078368 -1.505860393687 O 1.563503074538 2.308688297135 -0.716116849349 C -0.485394181354 1.182533239559 -0.658695512137 O -0.237277845460 1.877995774030 0.535035601824 C -1.992982615591 -0.387526052646 0.604924853563 O -2.549095402916 -1.678732650572 0.629686093332 C -3.159353052033 0.490491693460 0.137124081505 O -3.826934876768 -0.392100971007 -0.748098559529 C -2.771295496575 1.787814770555 -0.547250329895 O -1.605792331062 1.689332026981 -1.355014063715 C 0.006600869492 4.139618509158 -0.355854315717 C 1.481394212472 3.260728227753 1.482821637794 C 0.704178771402 2.917207993708 0.232336043758 C -3.743647733099 -1.686790857819 -0.173378401592 C -4.931092150503 -1.954229490804 0.741557384102 C -3.616604434868 -2.704188644652 -1.287134683662 H 1.332059451110 0.517015745066 -1.681546803251 H 0.486139504553 1.890726057829 -2.456026189814 H -1.661417647137 -0.109190031959 1.606025123047 H -3.806726941663 0.735151350175 0.988691197627 H -3.575163888857 2.103723385721 -1.210924386801 H -2.623783242132 2.555734072630 0.217294255388 H -0.712707189867 4.536599951124 0.363290951396 H -0.523040184460 3.885889991046 -1.273608503023 H 0.748973790609 4.910064332475 -0.572096874198 H 0.809708806829 3.689618163785 2.227914133333 H 2.249275146434 3.997502837579 1.242189493340 H 1.961221509151 2.379193479208 1.906997089702 H -4.805436902532 -2.917767060904 1.239357741393 H -5.854486669005 -1.976983564667 0.159251725750 H -5.011807967262 -1.179350801696 1.506395402236 H -3.525513348403 -3.706400720816 -0.863524865353 H -2.728609540521 -2.474979281313 -1.874163697449 H -4.504051831590 -2.673962258970 -1.922945311601 O -0.852311724786 -1.032974494363 -1.482323351737 C 2.013994789274 -0.539724207322 1.167743235505 H 1.899369973884 0.536378536904 1.162248597879 C 1.058443579778 -1.266709129639 1.810734137257 C -0.814203837999 -0.289965057935 -0.374526441283 O 0.281659643554 -1.139996269956 -0.090559813107 H 1.101169035557 -2.344750848820 1.893484717457 C 3.164497154981 -1.048157691984 0.433930956546 C 3.904725011148 -0.142671774875 -0.336981054025 C 3.548550362225 -2.395146704049 0.457055551673 C 4.998747210637 -0.573705660600 -1.074035737339 H 3.598493872021 0.898405628669 -0.363951077309 C 4.643134923990 -2.821903450291 -0.277912106326 H 2.997844103733 -3.111182486580 1.055770267915 C 5.369445283199 -1.913734358316 -1.045447960770 H 5.561595031124 0.134348737903 -1.670799860263 H 4.935201984159 -3.865142904465 -0.252509510041 H 6.224887015713 -2.252565767498 -1.618420048278 H 0.306734265583 -0.760292056344 2.400909427842 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H26O7 Framework group C1[X(C20H26O7)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775197 1.420561 -1.370236 2 8 0 1.566019 2.297896 -0.579378 3 6 0 -0.479176 1.164964 -0.523304 4 8 0 -0.233231 1.859623 0.671345 5 6 0 -1.981504 -0.411727 0.738323 6 8 0 -2.533385 -1.704779 0.761388 7 6 0 -3.150784 0.463099 0.271808 8 8 0 -3.815552 -0.420478 -0.614549 9 6 0 -2.767036 1.762608 -0.410847 10 8 0 -1.601289 1.669032 -1.218842 11 6 0 0.003164 4.123232 -0.216511 12 6 0 1.480990 3.246693 1.620851 13 6 0 0.704792 2.902319 0.369969 14 6 0 -3.727976 -1.715664 -0.041585 15 6 0 -4.914457 -1.988223 0.873089 16 6 0 -3.597702 -2.731135 -1.156725 17 1 0 1.340355 0.506781 -1.547207 18 1 0 0.489874 1.878759 -2.319759 19 1 0 -1.650762 -0.133659 1.739770 20 1 0 -3.798879 0.704488 1.123759 21 1 0 -3.571994 2.076779 -1.074026 22 1 0 -2.621970 2.529973 0.354721 23 1 0 -0.717376 4.516886 0.503231 24 1 0 -0.525726 3.869011 -1.134562 25 1 0 0.742992 4.896395 -0.431776 26 1 0 0.807971 3.672375 2.366579 27 1 0 2.246434 3.986301 1.381149 28 1 0 1.963739 2.366162 2.043795 29 1 0 -4.785604 -2.952015 1.369577 30 1 0 -5.837824 -2.013213 0.290832 31 1 0 -4.997641 -1.214646 1.638980 32 1 0 -3.503293 -3.733615 -0.734477 33 1 0 -2.710515 -2.498228 -1.743519 34 1 0 -4.485301 -2.702956 -1.792419 35 8 0 -0.838913 -1.050619 -1.349891 36 6 0 2.026001 -0.551567 1.300596 37 1 0 1.907853 0.524161 1.296564 38 6 0 1.072892 -1.282543 1.942685 39 6 0 -0.803138 -0.308985 -0.241095 40 8 0 0.295527 -1.155807 0.041630 41 1 0 1.119153 -2.360550 2.023976 42 6 0 3.178096 -1.055240 0.566000 43 6 0 3.915287 -0.146296 -0.203751 44 6 0 3.566558 -2.400995 0.587273 45 6 0 5.010648 -0.572751 -0.941480 46 1 0 3.605647 0.893809 -0.229290 47 6 0 4.662468 -2.823173 -0.148363 48 1 0 3.018252 -3.119637 1.185067 49 6 0 5.385733 -1.911596 -0.914734 50 1 0 5.571122 0.137947 -1.537336 51 1 0 4.957951 -3.865485 -0.124394 52 1 0 6.242228 -2.246852 -1.488235 53 1 0 0.319581 -0.779387 2.533608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2927455 0.1484853 0.1129346 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 2827.7357338515 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 = 2827.6856488240 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= 1.69D-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= 32788908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 4.67D-15 for 3298 378. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3265 1760. Error on total polarization charges = 0.01407 SCF Done: E(RwB97XD) = -1304.12287368 A.U. after 1 cycles NFock= 1 Conv=0.29D-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 0.16338010D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 5.46D-14 1.00D-09 XBig12= 1.67D+02 8.93D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 5.46D-14 1.00D-09 XBig12= 1.89D+01 7.60D-01. 159 vectors produced by pass 2 Test12= 5.46D-14 1.00D-09 XBig12= 6.04D-01 1.00D-01. 159 vectors produced by pass 3 Test12= 5.46D-14 1.00D-09 XBig12= 7.18D-03 7.59D-03. 159 vectors produced by pass 4 Test12= 5.46D-14 1.00D-09 XBig12= 5.64D-05 7.44D-04. 159 vectors produced by pass 5 Test12= 5.46D-14 1.00D-09 XBig12= 3.68D-07 4.25D-05. 152 vectors produced by pass 6 Test12= 5.46D-14 1.00D-09 XBig12= 2.32D-09 3.15D-06. 49 vectors produced by pass 7 Test12= 5.46D-14 1.00D-09 XBig12= 1.36D-11 2.40D-07. 3 vectors produced by pass 8 Test12= 5.46D-14 1.00D-09 XBig12= 7.45D-14 1.87D-08. 3 vectors produced by pass 9 Test12= 5.46D-14 1.00D-09 XBig12= 4.53D-16 1.44D-09. 1 vectors produced by pass 10 Test12= 5.46D-14 1.00D-09 XBig12= 5.12D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 1162 with 162 vectors. Isotropic polarizability for W= 0.000000 349.73 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 -- -19.32324 -19.27539 -19.26758 -19.26625 -19.26011 Alpha occ. eigenvalues -- -19.25639 -19.25385 -10.40221 -10.40108 -10.39419 Alpha occ. eigenvalues -- -10.39229 -10.34819 -10.34671 -10.33982 -10.33815 Alpha occ. eigenvalues -- -10.33238 -10.32187 -10.31196 -10.30263 -10.30079 Alpha occ. eigenvalues -- -10.30034 -10.29813 -10.29728 -10.28003 -10.27404 Alpha occ. eigenvalues -- -10.27163 -10.26685 -1.23345 -1.21331 -1.19901 Alpha occ. eigenvalues -- -1.16190 -1.11181 -1.10649 -1.02495 -0.98049 Alpha occ. eigenvalues -- -0.92302 -0.91668 -0.91442 -0.86202 -0.85439 Alpha occ. eigenvalues -- -0.84607 -0.83992 -0.80826 -0.79966 -0.79456 Alpha occ. eigenvalues -- -0.74514 -0.74034 -0.73192 -0.71363 -0.69227 Alpha occ. eigenvalues -- -0.68068 -0.67304 -0.66619 -0.62914 -0.62237 Alpha occ. eigenvalues -- -0.62009 -0.61572 -0.59234 -0.58927 -0.58246 Alpha occ. eigenvalues -- -0.56920 -0.56014 -0.55780 -0.55296 -0.54964 Alpha occ. eigenvalues -- -0.54384 -0.53863 -0.53755 -0.52140 -0.51941 Alpha occ. eigenvalues -- -0.51377 -0.50457 -0.50250 -0.48993 -0.48604 Alpha occ. eigenvalues -- -0.48131 -0.48108 -0.47818 -0.47752 -0.47220 Alpha occ. eigenvalues -- -0.46542 -0.46103 -0.45938 -0.45155 -0.45021 Alpha occ. eigenvalues -- -0.44506 -0.44092 -0.44035 -0.43221 -0.43010 Alpha occ. eigenvalues -- -0.42039 -0.41691 -0.39154 -0.37503 -0.37263 Alpha occ. eigenvalues -- -0.37109 -0.35897 -0.34814 -0.34577 -0.33339 Alpha occ. eigenvalues -- -0.30763 Alpha virt. eigenvalues -- -0.05197 0.02209 0.04884 0.10716 0.10995 Alpha virt. eigenvalues -- 0.12453 0.12868 0.14060 0.14389 0.14881 Alpha virt. eigenvalues -- 0.15373 0.15976 0.16643 0.16773 0.16881 Alpha virt. eigenvalues -- 0.17454 0.17623 0.18398 0.18783 0.19265 Alpha virt. eigenvalues -- 0.19428 0.20106 0.20204 0.20883 0.21677 Alpha virt. eigenvalues -- 0.21974 0.22364 0.22682 0.23153 0.23530 Alpha virt. eigenvalues -- 0.23642 0.23907 0.24265 0.25087 0.25362 Alpha virt. eigenvalues -- 0.25651 0.26837 0.27836 0.28396 0.29053 Alpha virt. eigenvalues -- 0.29494 0.30572 0.31049 0.31440 0.31660 Alpha virt. eigenvalues -- 0.32076 0.32354 0.33651 0.34373 0.34584 Alpha virt. eigenvalues -- 0.35048 0.35895 0.36357 0.36811 0.36990 Alpha virt. eigenvalues -- 0.38136 0.38679 0.38971 0.39398 0.40023 Alpha virt. eigenvalues -- 0.41071 0.41344 0.41803 0.42631 0.43265 Alpha virt. eigenvalues -- 0.44427 0.45729 0.46619 0.46850 0.47569 Alpha virt. eigenvalues -- 0.47740 0.48501 0.49099 0.49203 0.49692 Alpha virt. eigenvalues -- 0.50336 0.50809 0.51124 0.51514 0.51995 Alpha virt. eigenvalues -- 0.52211 0.52781 0.52969 0.53512 0.53719 Alpha virt. eigenvalues -- 0.54464 0.54645 0.55759 0.56295 0.57059 Alpha virt. eigenvalues -- 0.57393 0.57850 0.58170 0.59153 0.59527 Alpha virt. eigenvalues -- 0.60675 0.60759 0.61565 0.61952 0.62204 Alpha virt. eigenvalues -- 0.62989 0.63786 0.64015 0.64351 0.64899 Alpha virt. eigenvalues -- 0.65454 0.65663 0.66407 0.66639 0.67099 Alpha virt. eigenvalues -- 0.67481 0.67811 0.67901 0.68328 0.68541 Alpha virt. eigenvalues -- 0.69048 0.69396 0.69689 0.69958 0.70346 Alpha virt. eigenvalues -- 0.70709 0.70957 0.71751 0.72175 0.72603 Alpha virt. eigenvalues -- 0.73143 0.73927 0.74100 0.74765 0.75991 Alpha virt. eigenvalues -- 0.76548 0.77161 0.77549 0.79272 0.79500 Alpha virt. eigenvalues -- 0.80567 0.80905 0.81736 0.82626 0.83658 Alpha virt. eigenvalues -- 0.83865 0.84467 0.86889 0.87424 0.88097 Alpha virt. eigenvalues -- 0.88969 0.89982 0.90561 0.92307 0.92763 Alpha virt. eigenvalues -- 0.93204 0.93514 0.95405 0.95520 0.96816 Alpha virt. eigenvalues -- 0.97065 0.97476 0.98650 0.99645 0.99775 Alpha virt. eigenvalues -- 1.00966 1.01355 1.02223 1.03129 1.03819 Alpha virt. eigenvalues -- 1.04807 1.06502 1.06619 1.08504 1.10086 Alpha virt. eigenvalues -- 1.10453 1.11222 1.11877 1.12984 1.14187 Alpha virt. eigenvalues -- 1.14590 1.15187 1.15260 1.16584 1.17111 Alpha virt. eigenvalues -- 1.17991 1.19374 1.19695 1.20072 1.21224 Alpha virt. eigenvalues -- 1.22101 1.23674 1.24396 1.25184 1.25533 Alpha virt. eigenvalues -- 1.27339 1.28238 1.30098 1.30682 1.32163 Alpha virt. eigenvalues -- 1.32976 1.33540 1.34770 1.35968 1.36581 Alpha virt. eigenvalues -- 1.38717 1.39202 1.41507 1.42652 1.44159 Alpha virt. eigenvalues -- 1.45041 1.46268 1.46756 1.47451 1.47993 Alpha virt. eigenvalues -- 1.48596 1.48986 1.50862 1.51080 1.51696 Alpha virt. eigenvalues -- 1.52888 1.53324 1.53668 1.54543 1.54690 Alpha virt. eigenvalues -- 1.54788 1.55817 1.55975 1.56618 1.57549 Alpha virt. eigenvalues -- 1.58185 1.58413 1.59287 1.59690 1.60072 Alpha virt. eigenvalues -- 1.60833 1.61627 1.62282 1.62675 1.62984 Alpha virt. eigenvalues -- 1.63392 1.63782 1.64387 1.64661 1.65683 Alpha virt. eigenvalues -- 1.66320 1.66510 1.66669 1.67485 1.67829 Alpha virt. eigenvalues -- 1.68965 1.69279 1.69631 1.70363 1.71130 Alpha virt. eigenvalues -- 1.71816 1.72426 1.73058 1.73550 1.74520 Alpha virt. eigenvalues -- 1.75066 1.75678 1.76011 1.77013 1.77333 Alpha virt. eigenvalues -- 1.77677 1.77957 1.78769 1.80511 1.81123 Alpha virt. eigenvalues -- 1.82096 1.82356 1.82966 1.84174 1.84272 Alpha virt. eigenvalues -- 1.84704 1.85410 1.85848 1.86732 1.86971 Alpha virt. eigenvalues -- 1.87954 1.88605 1.89926 1.90461 1.91330 Alpha virt. eigenvalues -- 1.91639 1.92199 1.93931 1.95099 1.95787 Alpha virt. eigenvalues -- 1.96579 1.96938 1.97335 1.98499 1.98655 Alpha virt. eigenvalues -- 1.98827 1.99349 1.99826 1.99987 2.00507 Alpha virt. eigenvalues -- 2.00609 2.01175 2.02259 2.02485 2.02926 Alpha virt. eigenvalues -- 2.03839 2.05178 2.06231 2.06388 2.07594 Alpha virt. eigenvalues -- 2.08613 2.09839 2.11386 2.11762 2.14765 Alpha virt. eigenvalues -- 2.16035 2.16552 2.17922 2.19046 2.20097 Alpha virt. eigenvalues -- 2.20943 2.22702 2.23336 2.24940 2.25751 Alpha virt. eigenvalues -- 2.26098 2.27411 2.27679 2.28748 2.29152 Alpha virt. eigenvalues -- 2.31174 2.32723 2.32899 2.34236 2.35453 Alpha virt. eigenvalues -- 2.36107 2.37471 2.38172 2.39062 2.40524 Alpha virt. eigenvalues -- 2.41225 2.41952 2.42401 2.42817 2.44861 Alpha virt. eigenvalues -- 2.45495 2.45953 2.46494 2.48671 2.49256 Alpha virt. eigenvalues -- 2.50732 2.51334 2.51899 2.53043 2.54071 Alpha virt. eigenvalues -- 2.54635 2.56097 2.57374 2.58221 2.59929 Alpha virt. eigenvalues -- 2.60773 2.61310 2.61421 2.62274 2.63171 Alpha virt. eigenvalues -- 2.63740 2.64177 2.64514 2.64954 2.65293 Alpha virt. eigenvalues -- 2.65916 2.67158 2.67415 2.67725 2.69002 Alpha virt. eigenvalues -- 2.69572 2.70274 2.70502 2.71417 2.71706 Alpha virt. eigenvalues -- 2.72589 2.72878 2.73504 2.74458 2.75202 Alpha virt. eigenvalues -- 2.75812 2.77183 2.78233 2.80033 2.80729 Alpha virt. eigenvalues -- 2.81632 2.83228 2.84740 2.85940 2.86462 Alpha virt. eigenvalues -- 2.87350 2.88754 2.89278 2.89977 2.91011 Alpha virt. eigenvalues -- 2.92090 2.93261 2.94234 2.94734 2.95271 Alpha virt. eigenvalues -- 2.95769 2.96964 2.98341 2.98877 2.99406 Alpha virt. eigenvalues -- 3.00571 3.01418 3.02562 3.03938 3.04369 Alpha virt. eigenvalues -- 3.05822 3.06057 3.07380 3.08080 3.08424 Alpha virt. eigenvalues -- 3.10684 3.12005 3.13144 3.13653 3.15964 Alpha virt. eigenvalues -- 3.16640 3.18489 3.19537 3.20482 3.20677 Alpha virt. eigenvalues -- 3.21330 3.22988 3.24655 3.26633 3.27316 Alpha virt. eigenvalues -- 3.28359 3.28866 3.29403 3.31256 3.32833 Alpha virt. eigenvalues -- 3.33411 3.34479 3.35975 3.36311 3.38449 Alpha virt. eigenvalues -- 3.39731 3.40343 3.43610 3.44795 3.45326 Alpha virt. eigenvalues -- 3.46724 3.48952 3.50715 3.52364 3.53263 Alpha virt. eigenvalues -- 3.55869 3.56797 3.58753 3.61609 3.63603 Alpha virt. eigenvalues -- 3.68943 3.75429 3.75846 3.85302 3.87389 Alpha virt. eigenvalues -- 3.87676 3.87880 3.88766 3.90662 3.91353 Alpha virt. eigenvalues -- 3.92712 3.92769 3.94397 3.95434 3.98654 Alpha virt. eigenvalues -- 3.99958 4.05464 4.07101 4.09802 4.10635 Alpha virt. eigenvalues -- 4.11177 4.13408 4.16197 4.19402 4.22170 Alpha virt. eigenvalues -- 4.22850 4.22864 4.24920 4.26249 4.27623 Alpha virt. eigenvalues -- 4.30363 4.34277 4.37785 4.38574 4.43521 Alpha virt. eigenvalues -- 4.44501 4.55769 4.93139 5.02572 5.11811 Alpha virt. eigenvalues -- 5.14495 5.16336 5.16700 5.18342 5.21908 Alpha virt. eigenvalues -- 5.24528 5.27432 5.33602 5.41135 5.42741 Alpha virt. eigenvalues -- 5.44470 5.49338 5.52897 5.65145 5.69135 Alpha virt. eigenvalues -- 5.78710 5.86220 5.93749 5.96862 23.65311 Alpha virt. eigenvalues -- 23.74487 23.79921 23.80964 23.85236 23.95278 Alpha virt. eigenvalues -- 23.96433 23.97807 23.99838 24.03199 24.04475 Alpha virt. eigenvalues -- 24.05183 24.05679 24.06323 24.08368 24.08713 Alpha virt. eigenvalues -- 24.19123 24.23530 24.26098 24.32322 49.97629 Alpha virt. eigenvalues -- 50.05985 50.07333 50.07968 50.11422 50.12855 Alpha virt. eigenvalues -- 50.14774 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.038608 2 O -0.380091 3 C 0.069589 4 O -0.368045 5 C 0.001990 6 O -0.386356 7 C -0.044944 8 O -0.379251 9 C 0.022114 10 O -0.373938 11 C -0.246299 12 C -0.264606 13 C 0.103812 14 C 0.145786 15 C -0.241460 16 C -0.266426 17 H 0.154804 18 H 0.151682 19 H 0.165999 20 H 0.153749 21 H 0.145835 22 H 0.148240 23 H 0.136651 24 H 0.133211 25 H 0.134067 26 H 0.140409 27 H 0.141084 28 H 0.132770 29 H 0.128270 30 H 0.125876 31 H 0.119907 32 H 0.122576 33 H 0.129764 34 H 0.123907 35 O -0.389346 36 C -0.110843 37 H 0.164111 38 C -0.175109 39 C 0.446709 40 O -0.292800 41 H 0.161080 42 C -0.038008 43 C -0.113464 44 C -0.077224 45 C -0.128201 46 H 0.146131 47 C -0.125303 48 H 0.132933 49 C -0.103201 50 H 0.134279 51 H 0.135120 52 H 0.136980 53 H 0.176876 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.345094 2 O -0.380091 3 C 0.069589 4 O -0.368045 5 C 0.167989 6 O -0.386356 7 C 0.108805 8 O -0.379251 9 C 0.316188 10 O -0.373938 11 C 0.157630 12 C 0.149656 13 C 0.103812 14 C 0.145786 15 C 0.132592 16 C 0.109820 35 O -0.389346 36 C 0.053268 38 C 0.162847 39 C 0.446709 40 O -0.292800 42 C -0.038008 43 C 0.032667 44 C 0.055708 45 C 0.006078 47 C 0.009817 49 C 0.033778 APT charges: 1 1 C 0.432386 2 O -0.977675 3 C 0.914029 4 O -1.070518 5 C 0.491218 6 O -1.061404 7 C 0.545243 8 O -1.059535 9 C 0.630021 10 O -1.059525 11 C -0.109043 12 C -0.043047 13 C 1.228645 14 C 1.269251 15 C -0.071206 16 C -0.077109 17 H 0.020641 18 H -0.024256 19 H -0.016327 20 H -0.094649 21 H -0.010648 22 H -0.027290 23 H 0.003897 24 H 0.040729 25 H 0.002170 26 H 0.011186 27 H 0.012240 28 H 0.002848 29 H -0.000931 30 H -0.012846 31 H -0.004803 32 H -0.004361 33 H 0.066984 34 H -0.010616 35 O -1.490612 36 C 0.459761 37 H 0.086025 38 C -0.633515 39 C 0.834726 40 O 0.750941 41 H 0.098418 42 C -0.218289 43 C -0.028182 44 C 0.008016 45 C -0.096076 46 H 0.112479 47 C -0.119730 48 H 0.066347 49 C -0.008385 50 H 0.044174 51 H 0.043670 52 H 0.045934 53 H 0.108603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.428770 2 O -0.977675 3 C 0.914029 4 O -1.070518 5 C 0.474891 6 O -1.061404 7 C 0.450594 8 O -1.059535 9 C 0.592083 10 O -1.059525 11 C -0.062248 12 C -0.016772 13 C 1.228645 14 C 1.269251 15 C -0.089786 16 C -0.025103 35 O -1.490612 36 C 0.545786 38 C -0.426494 39 C 0.834726 40 O 0.750941 42 C -0.218289 43 C 0.084296 44 C 0.074364 45 C -0.051903 47 C -0.076060 49 C 0.037548 Electronic spatial extent (au): = 9855.8952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3134 Y= 2.9184 Z= 5.1802 Tot= 6.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.4840 YY= -143.0742 ZZ= -158.2777 XY= -8.2960 XZ= -9.4586 YZ= -0.3284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4613 YY= 3.8711 ZZ= -11.3324 XY= -8.2960 XZ= -9.4586 YZ= -0.3284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7060 YYY= 21.4223 ZZZ= 8.1663 XYY= 10.7362 XXY= -34.4696 XXZ= -22.2177 XZZ= -1.7817 YZZ= 9.4527 YYZ= 18.3588 XYZ= 0.6031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7677.8410 YYYY= -3584.1368 ZZZZ= -1041.0742 XXXY= -107.2489 XXXZ= -323.7178 YYYX= -57.8303 YYYZ= 12.4252 ZZZX= -21.8783 ZZZY= -15.4751 XXYY= -1778.6638 XXZZ= -1542.5289 YYZZ= -810.0826 XXYZ= 63.9990 YYXZ= 24.4577 ZZXY= 10.9794 N-N= 2.827685648824D+03 E-N=-8.706344148557D+03 KE= 1.299474276088D+03 Exact polarizability: 437.754 -14.650 318.428 3.474 -6.555 293.007 Approx polarizability: 321.918 -2.451 264.144 15.431 -2.661 279.382 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 --- -510.8176 -4.5179 -0.0005 0.0003 0.0006 5.3508 Low frequencies --- 9.4607 21.0104 37.6218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 336.8154309 69.9741860 116.3059816 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 -- -510.8174 20.7015 37.5711 Red. masses -- 13.8767 4.6317 4.1709 Frc consts -- 2.1334 0.0012 0.0035 IR Inten -- 2273.2432 0.1287 0.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.07 -0.04 -0.07 0.03 -0.04 2 8 -0.01 0.00 0.00 0.02 -0.06 -0.07 -0.04 0.02 -0.06 3 6 -0.01 0.05 0.00 0.02 -0.04 -0.02 -0.04 0.02 0.00 4 8 -0.01 0.01 -0.01 0.05 -0.04 -0.02 0.02 -0.01 0.01 5 6 -0.04 0.02 0.03 -0.01 -0.01 0.00 -0.01 -0.03 0.00 6 8 0.02 0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.03 -0.05 7 6 -0.03 0.01 0.01 0.01 0.03 0.02 -0.02 -0.01 0.06 8 8 0.02 0.00 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 9 6 -0.01 0.01 0.00 0.03 0.02 0.02 -0.03 0.02 0.11 10 8 -0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.06 0.04 0.06 11 6 0.00 0.00 0.00 0.05 -0.04 -0.03 -0.02 0.01 0.05 12 6 0.00 0.00 0.00 0.09 -0.06 -0.07 0.06 -0.03 -0.04 13 6 0.01 0.01 0.00 0.05 -0.05 -0.05 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 -0.06 0.04 0.03 -0.03 0.01 -0.03 15 6 0.00 0.00 0.00 -0.04 0.07 0.06 -0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 -0.11 0.04 0.03 -0.05 0.06 -0.08 17 1 0.01 0.01 0.02 0.00 -0.08 -0.02 -0.08 0.03 -0.08 18 1 0.00 -0.01 0.00 0.00 -0.08 -0.04 -0.11 0.05 -0.02 19 1 -0.01 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.07 0.00 20 1 -0.04 0.01 -0.01 0.03 0.04 0.03 0.00 -0.04 0.09 21 1 -0.01 0.01 0.00 0.03 0.04 0.03 -0.05 0.06 0.15 22 1 0.00 0.01 -0.01 0.06 0.01 0.01 0.01 -0.02 0.14 23 1 0.00 0.00 0.00 0.07 -0.04 -0.01 0.01 -0.01 0.09 24 1 0.00 0.01 0.00 0.02 -0.04 -0.01 -0.06 0.03 0.07 25 1 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.03 0.02 0.03 26 1 0.00 0.00 0.00 0.10 -0.08 -0.04 0.09 -0.05 0.00 27 1 0.00 0.00 0.00 0.06 -0.03 -0.08 0.04 -0.01 -0.06 28 1 -0.01 -0.01 -0.01 0.12 -0.05 -0.10 0.09 -0.03 -0.08 29 1 0.01 0.00 0.00 -0.06 0.07 0.05 0.00 -0.06 -0.06 30 1 0.01 0.00 0.00 -0.06 0.10 0.08 -0.02 -0.01 0.00 31 1 0.00 0.00 0.00 -0.01 0.08 0.06 0.01 -0.07 0.02 32 1 0.00 0.00 0.00 -0.13 0.04 0.03 -0.04 0.04 -0.13 33 1 -0.02 -0.03 -0.04 -0.11 0.02 0.01 -0.06 0.09 -0.09 34 1 -0.01 0.00 0.01 -0.12 0.06 0.05 -0.06 0.09 -0.06 35 8 0.21 -0.12 0.13 -0.05 -0.02 -0.03 -0.04 0.03 -0.04 36 6 0.04 -0.02 0.21 -0.07 -0.11 0.02 0.01 0.00 -0.06 37 1 0.03 -0.02 0.12 -0.12 -0.11 0.10 0.00 -0.01 -0.10 38 6 0.29 0.04 0.34 -0.05 -0.20 -0.06 0.01 0.00 -0.06 39 6 -0.05 0.15 0.14 -0.02 -0.03 -0.02 -0.02 0.01 -0.02 40 8 -0.39 -0.07 -0.64 -0.04 -0.07 -0.05 -0.01 0.01 -0.06 41 1 0.11 0.01 0.11 -0.01 -0.20 -0.15 0.01 0.00 -0.05 42 6 0.00 -0.01 0.01 -0.02 0.00 0.02 0.04 -0.02 -0.02 43 6 -0.01 -0.02 0.01 -0.04 0.08 0.10 -0.03 -0.06 -0.13 44 6 0.01 0.01 -0.01 0.05 0.02 -0.04 0.14 0.02 0.17 45 6 0.00 -0.01 0.00 0.01 0.18 0.12 0.00 -0.08 -0.08 46 1 0.00 -0.02 0.02 -0.10 0.07 0.15 -0.10 -0.08 -0.26 47 6 0.01 0.00 -0.02 0.11 0.12 -0.02 0.17 0.00 0.22 48 1 0.02 0.01 0.01 0.07 -0.05 -0.10 0.20 0.06 0.27 49 6 0.02 0.00 -0.01 0.09 0.20 0.06 0.10 -0.05 0.10 50 1 -0.01 0.00 0.00 0.00 0.25 0.19 -0.06 -0.11 -0.18 51 1 0.01 0.00 -0.01 0.16 0.14 -0.07 0.26 0.03 0.37 52 1 0.02 0.00 -0.01 0.13 0.28 0.08 0.13 -0.06 0.14 53 1 0.06 -0.01 0.09 -0.09 -0.28 -0.03 0.00 0.01 -0.07 4 5 6 A A A Frequencies -- 47.8171 58.1268 64.7216 Red. masses -- 4.6429 3.9358 5.1983 Frc consts -- 0.0063 0.0078 0.0128 IR Inten -- 1.3062 0.2987 2.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 0.07 0.01 0.04 -0.04 0.10 -0.06 2 8 0.02 -0.01 -0.07 0.03 0.00 0.10 -0.01 0.06 -0.04 3 6 0.03 -0.01 0.04 0.03 0.00 -0.02 -0.02 0.08 -0.03 4 8 0.08 0.01 0.02 -0.04 -0.01 -0.01 0.00 0.07 -0.03 5 6 0.00 -0.02 0.03 0.01 0.04 -0.03 0.05 0.05 -0.01 6 8 0.00 -0.03 -0.01 0.01 0.05 0.03 0.11 0.03 0.05 7 6 0.01 -0.02 0.03 0.02 0.03 -0.08 0.00 -0.02 -0.01 8 8 0.04 0.01 -0.02 0.02 -0.02 -0.04 0.03 -0.07 0.02 9 6 0.03 0.00 0.08 0.02 0.00 -0.14 -0.05 0.00 -0.01 10 8 0.01 0.00 0.06 0.06 -0.01 -0.08 -0.04 0.08 0.00 11 6 0.04 0.00 -0.04 0.02 0.00 0.05 0.03 0.08 0.03 12 6 0.12 0.04 -0.09 -0.09 -0.04 0.12 0.06 0.01 -0.03 13 6 0.07 0.01 -0.05 -0.02 -0.01 0.07 0.02 0.05 -0.02 14 6 0.04 -0.01 -0.07 0.00 0.02 0.04 0.11 -0.06 0.06 15 6 0.00 -0.07 -0.13 0.00 0.09 0.06 0.14 -0.10 0.08 16 6 0.09 0.03 -0.10 -0.01 -0.06 0.10 0.16 -0.08 0.09 17 1 -0.01 -0.05 0.01 0.08 0.02 0.05 -0.05 0.10 -0.10 18 1 -0.03 -0.08 -0.02 0.12 0.03 0.04 -0.06 0.14 -0.03 19 1 -0.01 -0.05 0.04 0.01 0.09 -0.04 0.07 0.10 -0.03 20 1 -0.01 -0.05 0.02 0.01 0.07 -0.10 0.00 -0.04 0.00 21 1 0.03 0.05 0.10 0.04 -0.06 -0.19 -0.06 -0.03 -0.01 22 1 0.06 -0.04 0.11 -0.03 0.04 -0.17 -0.09 0.00 0.00 23 1 0.07 0.01 -0.02 -0.01 -0.01 0.02 0.07 0.09 0.06 24 1 0.00 -0.03 -0.02 0.06 0.02 0.02 -0.01 0.10 0.05 25 1 0.03 -0.01 -0.09 0.04 0.00 0.10 0.04 0.07 0.01 26 1 0.15 0.02 -0.06 -0.13 -0.05 0.09 0.08 -0.04 0.02 27 1 0.08 0.07 -0.14 -0.07 -0.05 0.18 0.04 0.03 -0.01 28 1 0.18 0.06 -0.12 -0.12 -0.06 0.13 0.09 -0.01 -0.09 29 1 0.00 -0.08 -0.15 -0.01 0.12 0.12 0.20 -0.08 0.10 30 1 0.03 -0.06 -0.16 0.00 0.07 0.06 0.13 -0.17 0.09 31 1 -0.04 -0.09 -0.10 0.02 0.14 0.01 0.10 -0.08 0.06 32 1 0.09 0.02 -0.13 -0.02 -0.03 0.17 0.23 -0.06 0.12 33 1 0.11 0.06 -0.06 -0.01 -0.10 0.09 0.13 -0.05 0.06 34 1 0.12 0.04 -0.13 -0.01 -0.09 0.10 0.14 -0.17 0.10 35 8 0.05 -0.01 0.05 0.01 0.00 -0.02 -0.03 0.12 -0.09 36 6 -0.05 -0.01 0.12 -0.02 -0.04 0.02 -0.11 -0.10 0.00 37 1 -0.07 -0.02 0.16 -0.03 -0.05 0.06 -0.10 -0.10 0.08 38 6 -0.03 -0.05 0.11 -0.02 -0.08 -0.03 -0.12 -0.15 -0.08 39 6 0.02 -0.01 0.05 0.01 0.00 -0.03 0.00 0.08 -0.06 40 8 0.02 0.00 0.08 0.00 -0.02 -0.02 -0.01 0.05 -0.12 41 1 -0.02 -0.06 0.06 -0.01 -0.09 -0.08 -0.14 -0.15 -0.17 42 6 -0.07 0.02 0.07 -0.01 -0.01 0.01 -0.08 -0.07 0.02 43 6 -0.16 0.02 -0.01 -0.12 -0.01 -0.10 -0.07 -0.05 0.06 44 6 -0.01 0.03 0.09 0.10 0.02 0.10 -0.07 -0.07 0.00 45 6 -0.22 0.04 -0.10 -0.15 0.01 -0.16 -0.04 -0.03 0.09 46 1 -0.20 0.01 -0.01 -0.19 -0.04 -0.15 -0.07 -0.06 0.07 47 6 -0.06 0.05 0.00 0.08 0.05 0.06 -0.05 -0.05 0.03 48 1 0.07 0.03 0.16 0.20 0.04 0.21 -0.09 -0.09 -0.02 49 6 -0.17 0.05 -0.10 -0.05 0.04 -0.07 -0.03 -0.03 0.07 50 1 -0.30 0.04 -0.18 -0.25 0.00 -0.26 -0.02 -0.02 0.12 51 1 -0.02 0.06 0.00 0.17 0.07 0.14 -0.04 -0.05 0.02 52 1 -0.21 0.07 -0.17 -0.06 0.05 -0.11 -0.01 -0.01 0.10 53 1 -0.04 -0.09 0.13 -0.04 -0.12 -0.01 -0.15 -0.20 -0.06 7 8 9 A A A Frequencies -- 85.0070 102.2723 106.8365 Red. masses -- 4.2195 4.2235 3.4791 Frc consts -- 0.0180 0.0260 0.0234 IR Inten -- 3.3700 2.8676 1.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.04 2 8 0.03 -0.14 0.05 0.06 -0.12 0.03 -0.04 0.09 -0.11 3 6 -0.06 0.03 0.03 -0.01 0.01 -0.03 0.02 -0.03 -0.01 4 8 -0.04 0.05 0.01 0.00 0.00 -0.02 0.07 -0.08 0.01 5 6 -0.08 0.05 0.06 0.01 -0.04 -0.06 -0.01 0.01 0.00 6 8 -0.07 0.05 0.12 0.05 -0.06 -0.10 -0.02 0.02 0.05 7 6 -0.08 0.01 -0.03 -0.01 -0.04 -0.01 0.01 -0.01 -0.05 8 8 0.02 -0.04 -0.06 -0.05 -0.04 0.01 0.07 -0.03 -0.08 9 6 -0.07 0.01 -0.01 -0.03 -0.03 -0.01 0.02 0.00 -0.01 10 8 -0.04 0.04 0.02 -0.02 0.02 -0.01 0.03 0.02 0.01 11 6 0.18 0.00 -0.05 0.20 -0.01 0.03 -0.09 0.00 0.21 12 6 0.06 -0.07 0.02 0.08 -0.15 0.05 0.13 -0.11 -0.02 13 6 0.06 -0.04 0.01 0.09 -0.07 0.03 0.01 -0.03 0.02 14 6 0.01 -0.02 -0.01 -0.02 -0.04 0.01 0.01 0.00 0.00 15 6 -0.08 -0.04 -0.14 0.07 -0.04 0.12 -0.05 0.10 -0.04 16 6 0.17 -0.06 0.04 -0.12 -0.03 -0.01 0.04 -0.09 0.08 17 1 -0.12 -0.07 -0.02 -0.08 0.00 -0.13 0.04 0.02 0.00 18 1 -0.03 0.02 0.05 -0.01 0.12 0.02 -0.05 -0.07 -0.06 19 1 -0.10 0.11 0.05 0.01 -0.06 -0.05 -0.01 0.05 -0.01 20 1 -0.14 0.00 -0.08 0.02 -0.04 0.01 -0.04 -0.02 -0.08 21 1 -0.05 0.01 -0.04 -0.03 -0.04 0.00 0.03 0.03 -0.02 22 1 -0.10 0.01 0.00 -0.04 -0.04 0.00 0.01 -0.02 0.01 23 1 0.21 0.10 -0.07 0.24 0.06 0.03 -0.04 -0.11 0.32 24 1 0.17 0.02 -0.04 0.17 0.04 0.03 -0.16 0.07 0.23 25 1 0.26 -0.08 -0.07 0.27 -0.08 0.03 -0.15 0.06 0.23 26 1 0.09 0.07 -0.03 0.10 -0.06 0.02 0.17 -0.25 0.10 27 1 0.17 -0.19 0.00 0.17 -0.23 0.07 0.03 -0.01 -0.03 28 1 -0.08 -0.11 0.09 -0.03 -0.18 0.10 0.26 -0.10 -0.18 29 1 -0.09 -0.02 -0.08 0.11 -0.05 0.09 -0.10 0.13 0.03 30 1 -0.01 -0.11 -0.24 0.01 -0.02 0.21 -0.01 0.08 -0.10 31 1 -0.20 -0.02 -0.18 0.15 -0.05 0.14 -0.07 0.15 -0.10 32 1 0.18 -0.04 0.10 -0.09 -0.04 -0.03 -0.01 -0.06 0.17 33 1 0.22 -0.05 0.11 -0.17 -0.03 -0.08 0.07 -0.16 0.11 34 1 0.23 -0.13 -0.04 -0.17 -0.02 0.06 0.07 -0.12 0.04 35 8 -0.11 0.03 0.06 0.03 0.00 -0.05 -0.01 -0.05 0.01 36 6 0.02 0.01 -0.05 -0.04 0.12 -0.02 -0.04 0.05 -0.06 37 1 0.03 0.01 -0.06 -0.05 0.12 -0.08 -0.06 0.04 -0.13 38 6 0.02 0.02 -0.03 -0.03 0.16 0.03 0.00 0.09 0.04 39 6 -0.08 0.03 0.06 0.01 0.01 -0.05 0.00 -0.02 -0.01 40 8 -0.08 0.02 0.03 0.02 0.04 -0.03 -0.02 -0.03 0.01 41 1 0.02 0.02 -0.02 -0.03 0.16 0.11 0.02 0.09 0.12 42 6 0.02 0.01 -0.06 -0.04 0.09 0.00 -0.04 0.03 -0.04 43 6 0.02 0.01 -0.05 -0.02 0.07 -0.01 -0.02 0.02 -0.03 44 6 0.04 0.01 -0.04 -0.08 0.09 0.03 -0.05 0.03 -0.02 45 6 0.04 0.02 -0.02 -0.03 0.03 0.01 0.01 0.01 0.01 46 1 0.00 0.00 -0.07 -0.01 0.07 -0.02 -0.01 0.02 -0.05 47 6 0.07 0.03 -0.01 -0.08 0.05 0.04 -0.03 0.02 0.02 48 1 0.04 0.01 -0.04 -0.10 0.11 0.03 -0.08 0.04 -0.03 49 6 0.07 0.03 0.00 -0.06 0.02 0.03 0.00 0.01 0.04 50 1 0.04 0.03 -0.02 -0.01 0.01 0.00 0.03 0.00 0.02 51 1 0.09 0.03 0.01 -0.11 0.05 0.05 -0.04 0.01 0.03 52 1 0.09 0.04 0.03 -0.07 0.00 0.03 0.02 0.00 0.07 53 1 0.04 0.04 -0.02 -0.04 0.20 -0.01 0.00 0.12 0.01 10 11 12 A A A Frequencies -- 128.5243 141.1251 156.4603 Red. masses -- 4.2814 4.6962 4.7598 Frc consts -- 0.0417 0.0551 0.0687 IR Inten -- 3.9655 4.4748 0.9689 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.03 0.07 -0.02 0.09 -0.01 0.03 0.00 2 8 0.01 -0.02 0.01 0.06 -0.01 0.08 -0.03 0.07 -0.04 3 6 0.03 -0.05 -0.06 0.05 -0.01 0.08 -0.01 0.03 0.00 4 8 -0.01 -0.07 -0.05 0.05 0.01 0.07 -0.04 0.10 -0.03 5 6 0.05 0.05 0.01 0.02 -0.05 0.03 -0.04 0.02 -0.01 6 8 0.00 0.08 0.10 0.03 -0.06 -0.03 0.00 0.00 -0.07 7 6 0.05 0.08 0.07 0.03 -0.04 0.01 -0.04 0.01 -0.05 8 8 -0.06 0.09 0.15 0.08 -0.03 -0.04 -0.08 -0.01 0.00 9 6 0.05 0.03 -0.04 0.06 -0.02 0.08 -0.04 -0.03 -0.12 10 8 0.03 -0.06 -0.07 0.06 0.00 0.08 0.00 -0.04 -0.06 11 6 -0.03 -0.05 0.03 0.00 -0.03 -0.12 0.05 0.12 0.06 12 6 -0.07 -0.09 0.05 -0.04 0.17 0.01 0.05 -0.03 -0.01 13 6 -0.02 -0.05 0.01 0.01 0.04 0.01 0.01 0.06 -0.01 14 6 0.04 0.05 0.04 0.02 -0.02 -0.02 -0.03 -0.01 -0.01 15 6 0.04 -0.15 -0.02 0.01 0.07 0.00 0.03 -0.06 0.05 16 6 0.16 0.17 -0.06 -0.03 -0.06 0.01 -0.07 0.02 -0.05 17 1 0.06 -0.01 -0.02 0.07 -0.03 0.11 0.00 0.03 0.02 18 1 0.07 -0.02 -0.03 0.08 -0.04 0.08 -0.03 -0.01 -0.01 19 1 0.11 0.07 -0.01 0.00 -0.07 0.04 -0.08 0.00 0.01 20 1 0.13 0.14 0.11 0.00 -0.07 -0.01 -0.03 0.05 -0.05 21 1 0.04 -0.01 -0.04 0.07 0.03 0.09 -0.02 -0.10 -0.18 22 1 0.09 0.09 -0.10 0.06 -0.06 0.12 -0.10 0.03 -0.17 23 1 -0.05 -0.09 0.02 -0.08 -0.02 -0.21 0.15 0.18 0.13 24 1 0.01 -0.03 0.00 0.08 -0.11 -0.15 -0.05 0.15 0.11 25 1 -0.04 -0.03 0.07 -0.02 -0.02 -0.12 0.09 0.06 -0.02 26 1 -0.12 -0.15 0.04 -0.07 0.23 -0.06 0.09 -0.09 0.05 27 1 -0.09 -0.05 0.12 -0.03 0.15 -0.03 0.05 -0.02 0.02 28 1 -0.06 -0.09 0.03 -0.05 0.20 0.10 0.06 -0.07 -0.10 29 1 0.13 -0.17 -0.09 -0.05 0.06 0.00 0.09 -0.07 0.02 30 1 0.06 -0.20 -0.05 0.01 0.12 0.00 -0.01 -0.08 0.11 31 1 -0.05 -0.20 0.03 0.06 0.08 -0.01 0.06 -0.08 0.07 32 1 0.24 0.13 -0.17 -0.08 -0.05 0.04 -0.04 0.00 -0.09 33 1 0.15 0.31 -0.02 -0.03 -0.11 0.00 -0.10 0.05 -0.08 34 1 0.17 0.16 -0.08 -0.04 -0.03 0.02 -0.10 0.03 0.00 35 8 -0.01 -0.07 -0.01 -0.03 0.05 -0.01 0.10 -0.02 0.10 36 6 -0.08 0.03 -0.08 -0.13 0.01 -0.15 -0.02 -0.09 -0.02 37 1 -0.10 0.03 -0.14 -0.16 0.01 -0.20 -0.02 -0.09 -0.06 38 6 -0.02 0.05 0.03 -0.02 0.02 0.02 0.08 -0.04 0.20 39 6 0.01 -0.03 -0.03 0.02 -0.01 0.03 0.02 0.03 0.06 40 8 -0.01 -0.05 -0.02 -0.03 -0.07 -0.04 0.03 0.04 0.17 41 1 0.01 0.06 0.10 0.03 0.03 0.11 0.08 -0.04 0.25 42 6 -0.08 0.02 -0.07 -0.14 0.00 -0.16 -0.07 -0.11 -0.10 43 6 -0.06 0.01 -0.06 -0.11 -0.01 -0.15 -0.09 -0.07 -0.08 44 6 -0.07 0.03 -0.03 -0.12 0.01 -0.10 -0.01 -0.09 -0.11 45 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 46 1 -0.07 0.01 -0.09 -0.14 -0.02 -0.20 -0.15 -0.09 -0.08 47 6 -0.03 0.02 0.04 -0.01 0.02 0.06 0.09 -0.01 -0.02 48 1 -0.09 0.03 -0.04 -0.16 0.01 -0.13 -0.01 -0.14 -0.17 49 6 0.01 0.02 0.06 0.06 0.03 0.12 0.11 0.05 0.06 50 1 0.01 0.01 0.02 0.03 0.00 0.03 -0.01 0.06 0.06 51 1 -0.01 0.03 0.07 0.03 0.04 0.13 0.15 0.01 -0.01 52 1 0.05 0.02 0.12 0.16 0.04 0.27 0.20 0.11 0.16 53 1 -0.02 0.07 0.01 -0.01 0.03 0.02 0.14 0.01 0.23 13 14 15 A A A Frequencies -- 170.0214 178.8955 212.4822 Red. masses -- 4.1695 1.0575 1.1162 Frc consts -- 0.0710 0.0199 0.0297 IR Inten -- 7.1452 0.0860 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.10 0.00 0.00 0.00 0.00 -0.01 0.00 2 8 -0.04 -0.06 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 3 6 -0.07 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.08 -0.01 -0.07 0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.01 0.02 0.00 6 8 0.04 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.03 7 6 0.06 -0.01 0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 8 8 0.14 0.03 -0.03 0.00 0.00 0.00 0.00 0.01 -0.02 9 6 -0.01 0.03 0.14 0.00 0.00 -0.01 0.00 0.02 0.00 10 8 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 6 0.03 -0.01 -0.05 -0.03 0.00 0.03 -0.02 -0.02 0.00 12 6 -0.12 -0.10 0.04 0.03 0.00 -0.02 -0.01 -0.01 0.00 13 6 -0.05 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.05 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.01 0.17 -0.05 0.01 0.00 0.00 0.02 0.02 0.00 16 6 0.03 0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 -0.13 0.08 -0.25 0.01 0.00 0.01 -0.01 -0.01 0.00 18 1 -0.13 0.22 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 19 1 0.11 -0.04 0.01 0.01 0.00 0.00 -0.02 0.01 0.00 20 1 0.03 -0.10 0.07 0.01 0.00 0.00 -0.02 0.01 -0.02 21 1 -0.08 0.10 0.26 0.00 0.00 -0.01 0.00 0.03 0.01 22 1 0.12 -0.02 0.18 0.00 0.00 -0.01 0.00 0.01 0.01 23 1 0.02 0.03 -0.08 -0.18 -0.15 -0.04 -0.04 -0.05 -0.02 24 1 0.04 0.01 -0.07 0.13 0.05 -0.08 0.01 -0.03 -0.02 25 1 0.08 -0.05 -0.03 -0.08 0.10 0.23 -0.03 0.00 0.02 26 1 -0.17 -0.09 -0.01 0.17 0.49 -0.18 -0.02 -0.03 0.00 27 1 -0.07 -0.13 0.12 0.36 -0.40 -0.18 -0.02 0.01 0.00 28 1 -0.21 -0.13 0.06 -0.38 -0.09 0.25 0.01 0.00 -0.01 29 1 -0.14 0.17 -0.03 0.01 0.00 0.00 -0.14 -0.12 -0.23 30 1 0.02 0.26 -0.10 0.00 0.00 0.01 -0.02 0.34 0.06 31 1 0.03 0.19 -0.07 0.01 0.00 0.00 0.23 -0.14 0.19 32 1 -0.09 0.01 0.06 0.01 0.00 0.00 0.50 0.06 0.06 33 1 0.09 -0.09 0.08 0.00 0.01 0.00 -0.22 0.24 -0.26 34 1 0.07 0.07 -0.03 0.00 0.00 0.00 -0.17 -0.38 0.26 35 8 0.10 -0.07 0.01 0.01 0.00 0.00 -0.02 -0.01 0.02 36 6 -0.02 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 37 1 0.00 -0.03 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 38 6 0.03 -0.03 0.09 0.00 0.00 0.01 0.00 0.01 0.01 39 6 0.03 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.00 40 8 0.11 0.08 0.02 0.00 0.00 0.00 -0.02 0.01 0.02 41 1 0.02 -0.03 0.07 -0.01 0.00 0.01 -0.01 0.01 0.02 42 6 -0.03 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 43 6 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 44 6 -0.02 -0.03 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.00 45 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.08 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 47 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 48 1 -0.02 -0.05 -0.05 0.00 -0.01 0.00 0.01 -0.01 0.00 49 6 0.02 0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.00 50 1 -0.02 0.03 0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 51 1 0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 52 1 0.05 0.05 0.06 0.00 0.01 0.00 0.01 0.01 -0.01 53 1 0.04 -0.03 0.10 0.00 0.00 0.01 0.01 0.02 0.01 16 17 18 A A A Frequencies -- 218.8931 228.3547 248.5483 Red. masses -- 2.7107 4.4335 2.8272 Frc consts -- 0.0765 0.1362 0.1029 IR Inten -- 1.3135 1.2683 9.9014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.01 -0.10 0.02 0.05 0.00 -0.01 2 8 -0.03 0.08 -0.03 -0.04 -0.01 -0.04 0.02 0.08 -0.05 3 6 0.01 -0.01 0.01 -0.02 -0.02 0.00 0.03 0.00 -0.02 4 8 -0.06 0.09 -0.04 -0.04 0.01 -0.02 0.03 0.03 -0.04 5 6 0.03 -0.06 0.05 -0.01 0.05 0.08 0.00 -0.03 0.00 6 8 -0.01 -0.05 0.03 0.13 0.00 -0.09 -0.02 -0.02 0.01 7 6 0.05 -0.03 0.05 0.00 0.03 -0.01 0.01 -0.02 0.02 8 8 0.05 0.00 0.04 0.13 0.01 -0.08 -0.01 -0.01 0.02 9 6 0.04 -0.05 -0.01 0.01 0.03 0.00 0.05 0.00 0.08 10 8 0.01 -0.10 -0.04 -0.01 0.00 -0.02 0.02 0.01 0.01 11 6 0.08 0.15 0.04 -0.01 0.01 0.01 0.07 0.09 -0.02 12 6 0.00 -0.03 0.01 -0.04 -0.07 0.00 -0.08 -0.02 0.05 13 6 -0.02 0.07 -0.01 -0.03 -0.01 -0.02 0.01 0.05 -0.03 14 6 0.00 -0.01 0.01 0.12 0.02 -0.06 -0.02 -0.02 0.01 15 6 -0.06 0.03 -0.05 0.22 0.05 0.07 -0.04 -0.04 -0.02 16 6 -0.01 0.01 -0.01 -0.02 0.05 -0.11 -0.01 -0.04 0.02 17 1 0.06 0.00 0.10 0.00 -0.12 0.15 0.08 0.01 0.05 18 1 0.01 -0.10 -0.01 0.04 -0.20 -0.04 0.05 -0.07 -0.05 19 1 0.02 -0.08 0.06 -0.08 0.02 0.11 0.00 -0.03 -0.01 20 1 0.05 -0.01 0.05 -0.09 0.02 -0.07 0.01 -0.03 0.03 21 1 0.01 -0.10 0.00 0.01 0.04 0.01 0.04 0.11 0.14 22 1 0.06 -0.01 -0.06 0.04 0.02 0.00 0.13 -0.07 0.14 23 1 0.26 0.32 0.12 -0.01 0.00 0.02 -0.09 -0.02 -0.12 24 1 -0.10 0.17 0.13 -0.01 0.03 0.00 0.27 0.17 -0.16 25 1 0.18 0.00 -0.13 0.00 0.00 0.03 0.09 0.13 0.21 26 1 0.04 0.08 -0.01 -0.05 -0.10 0.01 -0.16 -0.11 0.02 27 1 0.12 -0.15 0.02 -0.03 -0.07 0.06 -0.07 0.02 0.19 28 1 -0.15 -0.10 0.04 -0.06 -0.10 -0.03 -0.10 -0.05 0.02 29 1 -0.29 -0.11 -0.26 0.36 0.11 0.16 -0.03 -0.02 0.00 30 1 -0.05 0.37 -0.08 0.15 -0.07 0.20 -0.02 -0.08 -0.05 31 1 0.10 -0.12 0.12 0.28 0.11 0.02 -0.09 -0.02 -0.04 32 1 0.04 0.01 -0.03 -0.28 -0.01 -0.18 0.00 -0.02 0.05 33 1 -0.04 0.05 -0.04 0.06 -0.10 -0.05 -0.02 -0.04 0.01 34 1 -0.04 0.00 0.02 0.02 0.31 -0.14 -0.02 -0.07 0.03 35 8 -0.04 -0.01 0.01 -0.21 -0.02 0.12 -0.05 0.01 -0.03 36 6 -0.02 0.02 -0.03 0.00 0.00 -0.01 -0.01 -0.02 -0.04 37 1 -0.08 0.01 -0.02 0.00 0.00 -0.03 0.05 -0.01 -0.20 38 6 0.01 -0.06 -0.07 -0.03 0.02 -0.03 -0.09 0.16 0.04 39 6 0.02 -0.04 0.04 -0.06 0.03 0.08 0.00 -0.02 -0.02 40 8 0.00 -0.07 -0.04 -0.12 -0.04 0.06 -0.04 -0.05 -0.01 41 1 0.07 -0.06 -0.09 -0.03 0.02 0.00 -0.17 0.17 0.24 42 6 0.01 0.05 0.00 0.01 0.00 0.02 0.01 -0.10 0.05 43 6 0.03 0.03 0.00 0.02 0.00 0.02 -0.02 -0.05 0.07 44 6 -0.02 0.05 0.03 0.02 0.00 0.02 0.07 -0.09 0.02 45 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.04 0.03 0.02 46 1 0.06 0.04 -0.02 0.02 0.00 0.03 -0.06 -0.06 0.12 47 6 -0.04 0.00 0.02 0.01 0.00 -0.01 0.07 -0.01 -0.04 48 1 -0.03 0.07 0.04 0.03 0.00 0.02 0.10 -0.13 0.00 49 6 -0.03 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.04 -0.05 50 1 0.04 -0.04 -0.01 0.00 0.01 0.00 -0.09 0.08 0.02 51 1 -0.07 -0.01 0.04 0.01 0.00 -0.01 0.12 0.01 -0.09 52 1 -0.05 -0.06 -0.01 -0.02 0.00 -0.05 -0.02 0.09 -0.11 53 1 -0.03 -0.13 -0.06 -0.02 0.04 -0.03 -0.06 0.35 -0.07 19 20 21 A A A Frequencies -- 251.9091 253.8639 282.1729 Red. masses -- 1.5644 1.0924 2.2904 Frc consts -- 0.0585 0.0415 0.1074 IR Inten -- 1.2055 1.4281 4.9304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.11 -0.07 2 8 -0.01 -0.03 0.04 0.01 -0.01 0.00 0.04 0.05 -0.01 3 6 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.04 0.00 -0.04 4 8 -0.02 -0.02 0.03 0.01 0.00 0.00 0.08 -0.05 -0.02 5 6 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 -0.03 6 8 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 0.04 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 8 8 0.01 0.00 0.01 0.00 -0.02 0.01 -0.04 -0.01 -0.03 9 6 -0.01 -0.01 -0.04 -0.02 -0.01 -0.04 0.03 0.04 0.05 10 8 0.00 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.05 0.02 11 6 -0.04 -0.04 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 12 6 0.04 0.03 -0.03 0.01 0.00 0.00 -0.06 0.03 0.04 13 6 -0.02 -0.02 0.02 0.01 0.00 0.00 0.02 0.00 0.00 14 6 0.02 0.00 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 15 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.02 -0.07 0.02 16 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 -0.05 0.02 17 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.15 -0.20 18 1 -0.01 0.02 0.03 0.00 0.01 0.00 -0.04 0.22 -0.01 19 1 0.02 0.01 -0.01 0.00 0.01 0.01 -0.04 0.07 -0.04 20 1 0.02 0.01 0.01 0.00 0.01 -0.01 -0.06 0.00 -0.05 21 1 -0.01 -0.07 -0.06 -0.02 -0.07 -0.07 0.05 0.20 0.10 22 1 -0.05 0.03 -0.07 -0.07 0.02 -0.06 0.10 -0.06 0.14 23 1 0.25 0.21 0.17 -0.21 -0.20 -0.10 0.20 0.17 0.07 24 1 -0.38 -0.15 0.23 0.22 0.04 -0.14 -0.19 -0.06 0.12 25 1 0.00 -0.19 -0.40 -0.06 0.11 0.25 0.06 -0.12 -0.25 26 1 0.11 0.16 -0.03 -0.02 -0.11 0.03 -0.10 0.16 -0.07 27 1 0.09 -0.06 -0.14 -0.06 0.08 0.03 0.04 -0.07 0.06 28 1 -0.02 0.03 0.03 0.11 0.02 -0.06 -0.20 0.01 0.18 29 1 -0.11 -0.06 -0.13 -0.22 -0.19 -0.29 -0.03 -0.18 -0.19 30 1 -0.01 0.22 0.02 -0.03 0.38 0.02 -0.02 0.13 0.07 31 1 0.13 -0.07 0.11 0.21 -0.21 0.22 0.15 -0.22 0.18 32 1 -0.12 -0.01 -0.04 -0.29 -0.04 -0.06 -0.21 -0.05 0.05 33 1 0.09 -0.04 0.08 0.13 -0.14 0.15 0.09 -0.18 0.12 34 1 0.08 0.14 -0.08 0.11 0.23 -0.15 0.07 0.07 -0.08 35 8 0.00 0.02 -0.03 -0.01 0.02 0.00 -0.04 -0.08 0.03 36 6 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 37 1 0.06 0.00 -0.07 0.01 0.00 0.02 -0.07 -0.01 -0.03 38 6 -0.06 0.10 0.01 0.00 0.00 0.00 0.04 -0.06 0.02 39 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.03 40 8 0.00 0.01 -0.03 0.00 0.02 0.00 -0.05 -0.06 0.06 41 1 -0.13 0.10 0.10 -0.01 0.00 -0.01 0.11 -0.05 0.03 42 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.02 0.00 43 6 -0.02 -0.03 0.03 0.00 0.00 0.00 0.02 0.02 0.00 44 6 0.03 -0.05 0.00 0.00 0.00 0.00 0.01 0.02 0.01 45 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 46 1 -0.05 -0.04 0.05 -0.01 0.00 -0.01 0.04 0.02 -0.01 47 6 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 48 1 0.04 -0.08 -0.02 0.00 0.00 -0.01 0.01 0.03 0.03 49 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 50 1 -0.06 0.05 0.01 0.00 0.00 0.00 0.03 -0.02 0.00 51 1 0.07 0.01 -0.05 0.00 0.00 0.00 -0.03 0.00 0.01 52 1 0.01 0.06 -0.03 0.01 0.00 0.01 -0.03 -0.03 -0.03 53 1 -0.04 0.20 -0.04 0.01 0.00 0.01 0.02 -0.10 0.04 22 23 24 A A A Frequencies -- 286.2858 302.3827 325.8043 Red. masses -- 2.4665 3.1406 3.3041 Frc consts -- 0.1191 0.1692 0.2066 IR Inten -- 24.1747 14.4416 16.2124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 -0.07 0.02 0.06 -0.04 0.01 0.00 -0.04 2 8 0.04 -0.03 0.07 0.03 0.02 0.00 0.02 0.04 -0.07 3 6 0.01 0.00 0.00 0.02 0.00 -0.03 0.01 0.03 -0.01 4 8 0.00 0.02 0.01 0.04 -0.02 -0.02 0.09 -0.05 0.00 5 6 0.02 -0.01 0.03 0.00 0.00 0.04 0.03 -0.02 0.07 6 8 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.04 0.06 7 6 0.02 -0.01 0.02 0.01 -0.01 0.01 0.06 -0.01 0.02 8 8 0.03 0.00 0.01 0.02 -0.01 0.01 0.08 -0.04 0.04 9 6 -0.03 -0.05 -0.06 0.03 -0.02 0.00 -0.04 -0.03 -0.10 10 8 -0.02 -0.08 -0.03 0.01 -0.02 -0.03 0.06 0.14 0.02 11 6 0.00 -0.01 0.01 0.02 0.01 0.04 -0.02 -0.05 -0.04 12 6 0.07 0.08 -0.02 0.00 0.05 0.02 -0.08 -0.05 0.04 13 6 0.03 0.01 0.03 0.03 0.00 0.01 0.02 -0.02 -0.02 14 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.03 0.03 15 6 -0.01 0.03 -0.03 -0.02 -0.04 -0.03 -0.06 -0.05 -0.07 16 6 -0.02 0.03 -0.03 -0.06 -0.01 -0.01 -0.12 0.01 -0.03 17 1 -0.07 0.24 -0.39 0.03 0.07 -0.10 0.01 0.00 -0.02 18 1 -0.17 0.45 0.09 0.00 0.12 0.00 0.00 -0.02 -0.05 19 1 0.00 -0.02 0.04 -0.03 -0.01 0.05 0.02 -0.04 0.08 20 1 0.01 0.00 0.01 -0.01 0.01 -0.01 0.04 0.02 0.00 21 1 -0.03 -0.16 -0.11 0.02 0.00 0.02 -0.04 -0.29 -0.22 22 1 -0.08 0.04 -0.14 0.05 -0.02 0.00 -0.27 0.11 -0.19 23 1 -0.13 -0.14 -0.04 0.05 0.01 0.07 0.07 0.04 0.00 24 1 0.12 0.01 -0.06 -0.02 0.03 0.05 -0.12 -0.12 0.04 25 1 -0.06 0.09 0.15 0.02 0.01 0.02 -0.01 -0.10 -0.19 26 1 0.10 0.03 0.03 -0.03 0.07 -0.02 -0.15 0.00 -0.05 27 1 -0.01 0.14 -0.09 -0.01 0.05 0.00 0.01 -0.11 0.15 28 1 0.18 0.12 -0.05 0.00 0.08 0.08 -0.21 -0.09 0.12 29 1 0.02 0.09 0.08 0.00 -0.03 -0.02 -0.07 -0.02 -0.02 30 1 0.02 -0.07 -0.06 0.00 -0.08 -0.06 0.02 -0.13 -0.18 31 1 -0.08 0.11 -0.11 -0.08 -0.03 -0.04 -0.21 -0.02 -0.11 32 1 0.07 0.03 -0.06 -0.03 -0.01 -0.03 -0.03 -0.01 -0.10 33 1 -0.09 0.09 -0.11 -0.10 -0.01 -0.08 -0.23 0.05 -0.19 34 1 -0.08 -0.01 0.05 -0.11 0.00 0.06 -0.24 0.04 0.14 35 8 -0.08 -0.06 0.05 -0.04 -0.12 0.10 -0.12 0.06 0.03 36 6 -0.05 -0.01 -0.07 0.13 0.04 0.17 -0.02 -0.01 -0.02 37 1 -0.10 -0.02 -0.17 0.35 0.06 0.42 -0.06 -0.01 -0.06 38 6 -0.01 0.01 0.01 -0.10 0.06 -0.15 0.07 -0.03 0.09 39 6 0.02 -0.02 0.02 0.00 0.00 0.03 -0.01 0.04 0.03 40 8 -0.01 -0.08 0.00 0.01 0.06 -0.03 0.07 0.10 -0.04 41 1 0.04 0.02 0.12 -0.31 0.04 -0.39 0.11 -0.02 0.10 42 6 0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.00 43 6 0.02 0.00 0.04 -0.07 -0.02 -0.06 0.00 0.00 0.02 44 6 0.03 -0.01 0.03 -0.07 -0.03 -0.08 0.01 0.00 0.02 45 6 0.01 0.01 0.02 -0.04 0.00 -0.03 0.00 0.00 0.02 46 1 0.02 0.00 0.05 -0.10 -0.03 -0.07 -0.01 0.00 0.02 47 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 48 1 0.05 -0.01 0.04 -0.09 -0.04 -0.12 0.01 0.00 0.02 49 6 -0.02 0.00 -0.04 0.06 0.03 0.09 -0.02 0.00 -0.01 50 1 0.00 0.01 0.02 -0.06 0.00 -0.04 0.00 0.01 0.02 51 1 0.01 0.00 -0.03 0.03 0.01 0.01 -0.01 0.00 0.00 52 1 -0.06 -0.01 -0.09 0.16 0.07 0.21 -0.03 0.00 -0.03 53 1 -0.03 0.04 -0.04 -0.04 0.07 -0.08 0.06 -0.04 0.08 25 26 27 A A A Frequencies -- 343.0985 345.3932 367.4302 Red. masses -- 5.0206 3.0102 4.0726 Frc consts -- 0.3482 0.2116 0.3239 IR Inten -- 50.3976 1.0092 120.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.05 0.06 -0.04 0.04 -0.01 0.04 0.01 2 8 -0.07 0.00 0.00 0.01 -0.06 0.10 0.01 0.06 -0.04 3 6 -0.06 0.00 0.01 -0.02 0.02 -0.07 0.03 0.00 0.08 4 8 -0.02 -0.03 0.05 -0.09 0.04 -0.05 0.03 0.03 0.04 5 6 0.02 -0.02 -0.04 0.01 0.02 0.02 -0.06 0.05 0.06 6 8 -0.05 0.02 0.11 -0.01 0.02 0.02 -0.06 0.06 0.07 7 6 0.03 -0.01 -0.05 0.03 0.03 -0.01 -0.07 0.00 -0.05 8 8 0.07 -0.03 -0.05 0.04 0.01 -0.02 0.03 -0.03 -0.09 9 6 -0.08 0.04 -0.03 0.10 0.07 0.07 0.02 -0.01 0.01 10 8 0.02 0.22 0.09 0.00 0.02 -0.09 0.00 -0.13 0.03 11 6 0.10 0.10 0.01 -0.05 0.01 0.04 -0.06 -0.08 -0.10 12 6 -0.01 0.10 -0.03 0.07 0.03 -0.05 0.01 -0.14 0.05 13 6 -0.04 0.01 0.02 -0.03 0.00 0.01 0.02 0.02 0.00 14 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.02 0.01 0.00 15 6 0.04 -0.02 0.05 -0.01 -0.13 -0.05 0.02 -0.04 0.04 16 6 -0.02 0.07 -0.05 -0.11 -0.07 0.04 -0.05 0.03 -0.02 17 1 -0.04 -0.09 0.17 0.04 -0.06 0.11 0.01 0.07 -0.05 18 1 0.01 -0.16 -0.01 0.18 -0.04 0.00 -0.10 0.04 0.04 19 1 0.06 0.06 -0.07 0.01 0.02 0.02 -0.16 0.11 0.08 20 1 0.02 -0.05 -0.05 0.01 0.03 -0.03 -0.14 -0.02 -0.10 21 1 -0.06 -0.11 -0.13 0.05 0.28 0.23 0.06 0.13 0.02 22 1 -0.30 0.09 -0.04 0.31 -0.07 0.16 0.10 -0.07 0.06 23 1 0.10 0.18 -0.03 -0.04 -0.05 0.09 -0.11 -0.06 -0.17 24 1 0.15 0.23 -0.05 -0.08 0.02 0.06 -0.01 -0.26 -0.08 25 1 0.23 0.00 0.13 -0.09 0.05 0.05 -0.13 -0.04 -0.21 26 1 0.00 0.10 -0.02 0.16 0.02 0.04 0.02 -0.18 0.07 27 1 -0.08 0.15 -0.11 0.01 0.05 -0.18 0.11 -0.19 0.18 28 1 0.08 0.16 0.00 0.17 0.05 -0.12 -0.11 -0.25 -0.05 29 1 0.10 -0.02 0.02 0.06 -0.19 -0.17 0.11 -0.07 -0.03 30 1 0.00 -0.02 0.12 0.02 -0.16 -0.09 -0.03 -0.05 0.11 31 1 0.09 -0.04 0.08 -0.11 -0.24 0.04 0.06 -0.10 0.11 32 1 0.04 0.03 -0.17 -0.18 -0.04 0.12 -0.02 0.01 -0.08 33 1 -0.08 0.16 -0.11 -0.15 -0.21 -0.06 -0.09 0.07 -0.07 34 1 -0.08 0.12 0.02 -0.17 -0.05 0.13 -0.09 0.07 0.03 35 8 0.12 -0.27 0.05 -0.05 -0.04 0.04 0.16 0.02 0.11 36 6 -0.07 -0.01 -0.09 -0.05 -0.01 -0.06 -0.08 -0.01 -0.09 37 1 -0.10 -0.01 -0.15 -0.09 -0.02 -0.10 -0.10 -0.01 -0.16 38 6 -0.06 0.00 -0.07 0.02 -0.02 0.04 -0.11 0.01 -0.12 39 6 -0.01 -0.08 -0.05 -0.01 0.02 -0.01 0.05 0.04 0.12 40 8 0.05 -0.03 -0.04 0.07 0.10 -0.04 0.08 0.06 -0.07 41 1 -0.04 0.01 -0.02 0.06 -0.01 0.06 -0.12 0.01 -0.09 42 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 43 6 0.01 -0.01 0.02 0.01 0.00 0.02 0.01 0.00 0.02 44 6 0.03 0.00 0.02 0.02 0.00 0.02 0.02 0.01 0.02 45 6 0.01 0.00 0.02 0.01 0.00 0.02 0.02 0.00 0.02 46 1 0.02 -0.01 0.03 0.02 0.00 0.04 0.02 0.00 0.02 47 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 48 1 0.04 -0.01 0.04 0.04 0.00 0.03 0.04 0.01 0.05 49 6 -0.01 -0.01 -0.04 -0.02 0.00 -0.03 -0.02 -0.01 -0.04 50 1 0.01 0.01 0.03 0.01 0.01 0.03 0.03 0.01 0.04 51 1 0.02 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 52 1 -0.04 -0.01 -0.08 -0.04 -0.01 -0.07 -0.05 -0.02 -0.08 53 1 -0.11 0.01 -0.14 0.00 -0.03 0.02 -0.17 0.03 -0.21 28 29 30 A A A Frequencies -- 372.2456 385.3379 401.3706 Red. masses -- 4.6693 3.1150 3.0583 Frc consts -- 0.3812 0.2725 0.2903 IR Inten -- 48.3469 5.1784 31.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.02 0.03 -0.04 -0.03 -0.05 -0.09 -0.04 2 8 -0.03 -0.02 0.01 0.05 -0.04 -0.01 0.02 -0.10 -0.07 3 6 0.00 -0.02 0.01 0.00 -0.02 -0.04 -0.01 -0.02 0.02 4 8 -0.03 0.01 0.00 0.05 -0.02 -0.05 0.06 -0.02 -0.01 5 6 0.01 0.03 -0.02 -0.06 -0.03 0.02 0.01 0.06 0.02 6 8 -0.08 0.05 0.23 -0.07 -0.03 0.06 0.04 0.05 -0.02 7 6 0.02 -0.02 -0.07 -0.06 -0.06 -0.06 -0.02 0.04 0.05 8 8 0.16 -0.07 -0.11 -0.03 -0.07 -0.05 0.04 0.04 0.01 9 6 0.04 0.00 0.03 0.03 -0.05 0.03 -0.05 0.01 -0.02 10 8 0.00 -0.04 0.00 -0.02 -0.06 -0.04 -0.04 -0.09 0.01 11 6 0.01 0.02 0.00 0.02 0.02 0.11 0.04 0.02 0.14 12 6 0.00 0.00 -0.02 -0.05 0.11 0.01 -0.10 0.12 0.02 13 6 -0.02 0.00 0.00 0.05 -0.02 -0.02 0.06 -0.04 -0.04 14 6 0.02 -0.01 0.04 -0.05 -0.04 0.01 0.04 0.04 -0.01 15 6 0.03 -0.07 0.04 0.00 0.08 0.11 0.02 -0.04 -0.07 16 6 -0.13 0.09 -0.06 0.09 0.08 -0.08 -0.08 -0.03 0.05 17 1 -0.04 0.05 -0.12 0.02 -0.05 -0.02 -0.10 -0.11 -0.05 18 1 -0.10 0.10 0.03 0.06 -0.03 -0.03 -0.07 -0.08 -0.03 19 1 0.08 0.13 -0.08 -0.10 0.01 0.03 0.01 0.04 0.02 20 1 -0.07 -0.08 -0.12 -0.09 -0.04 -0.09 -0.04 0.01 0.04 21 1 0.04 0.14 0.09 0.03 0.14 0.13 -0.04 -0.08 -0.08 22 1 0.12 -0.09 0.10 0.17 -0.17 0.13 -0.08 0.10 -0.10 23 1 0.00 0.01 -0.01 0.09 -0.06 0.22 0.12 -0.10 0.29 24 1 0.03 0.05 -0.02 -0.07 0.13 0.13 -0.06 0.18 0.15 25 1 0.03 0.01 0.05 0.00 0.05 0.14 0.02 0.06 0.20 26 1 0.02 -0.01 0.00 -0.15 0.15 -0.11 -0.29 0.17 -0.18 27 1 -0.01 0.00 -0.04 -0.08 0.14 0.00 -0.14 0.18 0.07 28 1 0.03 0.00 -0.03 -0.03 0.19 0.16 -0.10 0.23 0.25 29 1 0.13 -0.11 -0.05 -0.02 0.11 0.19 0.05 -0.07 -0.13 30 1 0.00 -0.10 0.09 -0.08 0.11 0.22 0.06 -0.07 -0.13 31 1 0.03 -0.15 0.12 0.16 0.15 0.05 -0.08 -0.10 -0.02 32 1 -0.04 0.02 -0.26 0.18 0.02 -0.24 -0.13 0.00 0.13 33 1 -0.28 0.21 -0.25 0.10 0.29 0.02 -0.10 -0.17 -0.05 34 1 -0.28 0.21 0.15 0.13 0.09 -0.15 -0.13 -0.03 0.12 35 8 0.02 0.14 -0.17 -0.07 0.03 0.01 0.11 0.07 0.00 36 6 0.08 0.01 0.10 -0.03 0.00 -0.03 -0.04 -0.01 -0.03 37 1 0.10 0.01 0.14 -0.04 0.00 -0.04 -0.05 0.00 -0.04 38 6 0.05 0.01 0.06 0.04 -0.02 0.05 -0.05 0.00 -0.04 39 6 0.00 -0.04 -0.05 -0.03 0.01 0.02 0.02 0.03 0.03 40 8 -0.08 -0.11 0.06 0.09 0.12 -0.07 -0.03 -0.02 0.02 41 1 0.05 0.01 0.06 0.07 -0.02 0.04 -0.06 0.00 -0.02 42 6 0.03 0.02 0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 43 6 -0.01 0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.01 -0.01 44 6 -0.03 0.00 -0.03 0.01 -0.01 0.02 0.03 0.01 0.02 45 6 -0.01 0.00 -0.03 0.00 0.00 0.02 0.03 0.00 0.02 46 1 -0.02 0.00 -0.04 -0.01 -0.01 0.02 0.01 -0.01 -0.02 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 -0.06 0.00 -0.06 0.03 -0.01 0.03 0.06 0.02 0.06 49 6 0.02 0.01 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.03 50 1 -0.02 -0.02 -0.06 0.00 0.01 0.03 0.05 0.01 0.05 51 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 52 1 0.06 0.01 0.09 -0.03 0.00 -0.03 -0.02 -0.02 -0.06 53 1 0.10 0.02 0.11 0.02 -0.04 0.03 -0.05 0.01 -0.04 31 32 33 A A A Frequencies -- 403.2268 417.9197 435.9081 Red. masses -- 3.9372 2.8895 4.3354 Frc consts -- 0.3772 0.2973 0.4854 IR Inten -- 13.5964 0.4146 22.9225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.01 -0.02 0.00 -0.01 0.00 -0.07 0.01 -0.07 2 8 -0.12 -0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.17 0.02 3 6 0.01 -0.08 0.10 0.00 0.00 0.00 0.02 0.02 0.03 4 8 -0.01 -0.05 0.09 0.01 0.00 0.00 -0.05 0.09 -0.03 5 6 0.01 -0.02 0.02 0.00 0.01 0.00 -0.01 -0.09 0.04 6 8 -0.07 0.03 -0.05 0.00 0.01 0.00 -0.03 -0.09 -0.02 7 6 0.04 0.06 -0.05 -0.01 0.00 0.00 0.09 0.00 -0.04 8 8 -0.02 0.09 -0.05 0.00 0.01 -0.01 0.00 -0.01 0.02 9 6 0.08 0.04 -0.05 -0.02 0.00 0.00 0.15 0.03 -0.03 10 8 0.09 -0.05 0.04 -0.01 -0.01 0.01 0.16 0.18 0.00 11 6 0.07 0.05 -0.01 0.00 0.00 0.01 -0.10 0.05 0.04 12 6 -0.04 0.02 -0.02 -0.01 0.01 0.00 -0.08 -0.06 -0.07 13 6 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.10 14 6 -0.04 0.07 -0.06 0.00 0.01 -0.01 -0.05 -0.03 0.02 15 6 0.05 -0.06 0.02 0.01 0.00 0.00 -0.05 -0.01 0.05 16 6 0.02 -0.05 0.05 -0.01 0.00 0.00 0.04 0.01 0.00 17 1 -0.10 0.07 -0.21 0.00 -0.01 0.00 -0.12 0.03 -0.33 18 1 -0.34 0.09 0.08 -0.01 -0.01 0.00 -0.20 0.22 0.07 19 1 -0.07 -0.05 0.05 -0.01 0.01 0.01 -0.07 -0.12 0.08 20 1 0.05 0.08 -0.05 -0.01 -0.01 0.00 0.09 0.11 -0.07 21 1 0.12 0.04 -0.10 -0.01 -0.01 -0.01 0.15 0.06 -0.01 22 1 0.06 0.07 -0.07 -0.03 0.01 -0.01 0.11 -0.03 0.03 23 1 0.04 0.13 -0.09 0.01 -0.01 0.02 0.01 -0.10 0.23 24 1 0.17 0.16 -0.09 -0.01 0.01 0.01 -0.27 0.15 0.11 25 1 0.21 -0.05 0.11 0.00 0.01 0.01 -0.19 0.13 0.03 26 1 -0.04 0.02 -0.03 -0.03 0.01 -0.02 -0.13 -0.09 -0.10 27 1 -0.07 0.04 -0.05 -0.01 0.01 0.01 -0.03 -0.07 0.05 28 1 0.00 0.05 0.00 -0.01 0.02 0.02 -0.16 -0.11 -0.09 29 1 0.23 -0.10 -0.11 0.02 -0.01 -0.02 -0.04 0.00 0.08 30 1 -0.03 -0.10 0.16 0.00 -0.01 0.00 -0.07 -0.02 0.09 31 1 0.11 -0.16 0.12 0.00 -0.01 0.00 -0.01 0.01 0.03 32 1 -0.03 0.02 0.24 -0.01 0.00 0.02 0.10 0.00 -0.03 33 1 0.09 -0.18 0.11 -0.01 -0.02 0.00 0.08 0.10 0.08 34 1 0.08 -0.16 -0.04 -0.01 -0.01 0.01 0.10 -0.04 -0.08 35 8 -0.10 0.04 0.00 0.01 0.00 0.01 0.08 0.06 0.05 36 6 0.05 0.02 0.01 -0.02 0.00 -0.02 -0.03 -0.02 0.02 37 1 0.05 0.02 -0.02 -0.04 -0.01 -0.04 -0.03 -0.02 0.02 38 6 0.08 0.01 0.02 0.01 -0.01 0.01 -0.09 0.01 -0.03 39 6 0.04 -0.07 0.06 0.01 0.00 0.01 0.00 0.02 0.09 40 8 0.15 0.01 -0.11 0.02 0.00 -0.01 -0.07 -0.05 0.04 41 1 0.12 0.01 0.05 0.04 -0.01 0.05 -0.14 0.01 -0.02 42 6 0.02 -0.02 0.03 0.00 0.01 0.00 -0.01 0.02 -0.01 43 6 -0.04 -0.01 0.00 0.13 0.04 0.17 0.03 0.01 0.00 44 6 -0.02 -0.03 0.00 -0.12 -0.03 -0.15 0.01 0.03 -0.02 45 6 -0.04 0.01 0.01 -0.11 -0.04 -0.15 0.02 -0.02 -0.02 46 1 -0.09 -0.02 -0.01 0.27 0.09 0.34 0.06 0.02 -0.01 47 6 -0.03 -0.01 -0.01 0.12 0.04 0.16 0.02 0.01 0.00 48 1 -0.04 -0.04 -0.02 -0.29 -0.09 -0.38 0.00 0.03 -0.02 49 6 -0.01 0.02 0.05 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 50 1 -0.05 0.01 -0.01 -0.26 -0.09 -0.35 0.02 -0.02 -0.02 51 1 -0.03 -0.01 -0.05 0.24 0.08 0.33 0.01 0.01 0.03 52 1 0.02 0.04 0.07 -0.03 -0.02 -0.04 0.01 -0.03 -0.03 53 1 0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.08 0.05 -0.04 34 35 36 A A A Frequencies -- 453.1281 467.0584 479.1807 Red. masses -- 3.7828 3.3155 3.4271 Frc consts -- 0.4576 0.4261 0.4636 IR Inten -- 8.8868 12.8234 4.4427 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.03 0.01 2 8 0.09 -0.07 0.02 -0.08 0.00 -0.01 0.00 -0.06 0.02 3 6 0.00 0.04 0.01 0.01 -0.02 0.00 0.02 -0.01 0.03 4 8 0.00 0.12 -0.05 -0.01 -0.07 0.04 0.00 0.03 0.01 5 6 0.01 0.00 -0.01 -0.01 0.06 -0.01 0.03 0.09 -0.04 6 8 -0.03 0.02 0.00 0.13 0.00 -0.01 0.11 0.06 0.00 7 6 -0.01 0.00 0.01 -0.04 0.00 -0.07 -0.06 -0.01 -0.08 8 8 0.00 0.02 -0.03 -0.07 -0.08 0.06 -0.10 -0.05 0.02 9 6 -0.08 0.01 0.02 0.09 0.01 -0.01 -0.03 0.01 0.02 10 8 -0.04 0.03 0.05 0.06 0.00 -0.03 0.01 -0.01 0.07 11 6 -0.09 0.01 0.02 0.04 0.00 0.00 -0.03 0.04 0.00 12 6 -0.01 -0.03 0.01 -0.01 0.01 -0.03 -0.03 -0.02 -0.03 13 6 0.07 0.05 -0.07 -0.07 -0.04 0.03 0.00 0.02 -0.04 14 6 -0.02 0.03 -0.02 0.07 -0.07 0.09 0.07 -0.03 0.05 15 6 0.02 -0.01 0.01 -0.05 0.03 -0.04 -0.02 0.03 -0.05 16 6 0.00 0.00 0.01 -0.02 0.03 -0.01 -0.03 0.03 -0.01 17 1 -0.03 -0.07 0.03 -0.02 0.02 -0.06 -0.02 -0.04 0.00 18 1 0.09 -0.02 0.00 -0.10 0.02 0.01 -0.02 -0.02 0.02 19 1 0.01 0.00 -0.01 -0.04 0.13 -0.01 -0.05 0.21 -0.05 20 1 -0.01 -0.07 0.02 -0.02 0.08 -0.07 -0.01 -0.04 -0.03 21 1 -0.07 -0.09 -0.04 0.11 0.25 0.08 0.04 0.15 0.01 22 1 -0.17 0.05 -0.01 0.22 -0.13 0.12 0.00 -0.08 0.11 23 1 -0.04 -0.17 0.17 0.03 0.11 -0.07 0.00 -0.01 0.07 24 1 -0.22 -0.03 0.11 0.11 0.07 -0.06 -0.08 0.09 0.02 25 1 -0.27 0.16 -0.05 0.17 -0.10 0.06 -0.05 0.07 0.02 26 1 -0.09 -0.08 -0.03 0.03 0.03 0.00 -0.04 -0.04 -0.03 27 1 0.04 -0.04 0.17 -0.06 0.03 -0.13 0.01 -0.04 0.03 28 1 -0.11 -0.09 0.00 0.06 0.05 -0.03 -0.07 -0.06 -0.06 29 1 0.08 -0.02 -0.03 -0.29 0.05 0.06 -0.20 0.03 0.01 30 1 -0.02 -0.02 0.06 0.08 0.10 -0.25 0.09 0.09 -0.22 31 1 0.04 -0.04 0.04 -0.16 0.11 -0.13 -0.10 0.08 -0.11 32 1 0.00 0.01 0.05 -0.02 -0.04 -0.19 -0.05 -0.03 -0.13 33 1 0.01 -0.03 0.02 -0.08 0.10 -0.08 -0.08 0.04 -0.08 34 1 0.01 -0.03 -0.01 -0.08 0.17 0.08 -0.09 0.16 0.09 35 8 0.00 -0.03 0.01 0.06 0.03 0.03 -0.06 -0.02 0.02 36 6 0.12 0.07 -0.10 0.06 0.04 -0.09 -0.06 -0.01 0.05 37 1 0.08 0.06 -0.26 0.09 0.04 -0.14 -0.21 -0.03 -0.11 38 6 0.18 0.02 -0.13 0.11 0.01 -0.11 -0.07 -0.02 0.06 39 6 0.04 -0.03 0.00 0.00 0.05 0.03 0.07 -0.01 0.00 40 8 0.03 -0.09 -0.01 -0.05 0.02 0.03 0.10 -0.05 -0.06 41 1 0.37 0.03 -0.06 0.19 0.01 -0.16 0.02 0.00 0.27 42 6 0.06 -0.06 0.05 0.00 -0.06 -0.04 0.09 0.07 0.15 43 6 -0.08 -0.01 0.03 -0.03 0.00 0.05 0.01 -0.01 -0.04 44 6 -0.05 -0.10 0.04 -0.03 -0.07 0.03 0.01 0.04 -0.03 45 6 -0.10 0.06 0.03 -0.05 0.04 0.04 -0.01 -0.05 -0.08 46 1 -0.20 -0.05 0.06 -0.07 -0.01 0.12 -0.04 -0.03 -0.19 47 6 -0.06 -0.03 0.01 -0.01 -0.01 0.04 -0.03 0.00 -0.08 48 1 -0.08 -0.11 0.00 -0.01 -0.06 0.05 -0.08 -0.01 -0.17 49 6 -0.07 0.07 0.10 -0.09 0.04 0.02 0.12 -0.01 0.06 50 1 -0.13 0.05 -0.01 -0.03 0.05 0.06 -0.11 -0.07 -0.20 51 1 -0.02 -0.02 -0.11 0.07 0.01 0.03 -0.18 -0.05 -0.20 52 1 -0.04 0.11 0.14 -0.10 0.05 -0.01 0.18 0.00 0.14 53 1 0.09 -0.09 -0.16 0.09 -0.07 -0.07 -0.21 0.01 -0.14 37 38 39 A A A Frequencies -- 499.1925 515.0858 521.9197 Red. masses -- 3.1162 3.5799 3.5701 Frc consts -- 0.4575 0.5596 0.5730 IR Inten -- 35.3186 36.4916 18.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.14 -0.04 0.02 -0.06 -0.01 0.00 2 8 -0.03 0.06 -0.04 -0.04 0.02 -0.12 -0.01 0.00 -0.05 3 6 -0.04 0.03 -0.05 -0.05 0.05 0.05 -0.02 0.01 0.02 4 8 -0.01 -0.04 -0.01 -0.06 0.14 0.04 -0.02 0.06 0.02 5 6 -0.03 -0.05 0.05 0.06 -0.01 -0.07 -0.02 -0.02 0.00 6 8 -0.03 -0.06 -0.02 0.06 -0.01 -0.04 -0.08 0.01 0.16 7 6 0.04 0.01 0.03 0.06 -0.01 -0.10 0.01 0.03 0.03 8 8 0.07 0.01 0.00 0.00 -0.02 -0.02 -0.13 0.02 0.11 9 6 0.03 0.02 -0.02 0.04 0.04 -0.02 0.06 0.03 -0.02 10 8 -0.02 0.04 -0.10 -0.02 0.01 -0.06 0.03 0.02 -0.04 11 6 0.05 -0.09 0.01 0.01 -0.13 0.01 0.00 -0.04 0.00 12 6 0.03 0.06 0.05 0.06 0.06 0.16 0.02 0.02 0.06 13 6 0.01 -0.04 0.07 0.13 0.02 0.05 0.05 0.01 0.01 14 6 -0.04 0.00 0.00 -0.01 0.01 0.06 0.08 -0.08 -0.10 15 6 -0.03 -0.02 0.03 -0.06 -0.03 0.02 0.15 0.09 -0.08 16 6 0.02 0.00 0.01 0.01 0.06 0.05 -0.03 -0.18 -0.14 17 1 -0.01 0.00 0.06 -0.18 -0.08 0.08 -0.07 -0.01 -0.02 18 1 0.03 -0.05 -0.06 -0.18 -0.14 -0.01 -0.11 -0.01 0.01 19 1 -0.03 -0.11 0.07 0.04 0.03 -0.08 0.04 0.01 -0.02 20 1 0.00 0.06 -0.01 0.10 -0.02 -0.06 0.10 0.14 0.07 21 1 -0.03 0.02 0.06 0.01 0.19 0.09 0.04 0.08 0.02 22 1 0.10 0.02 -0.03 0.16 -0.07 0.07 0.12 0.01 -0.01 23 1 0.00 -0.01 -0.08 -0.07 -0.20 -0.02 -0.03 -0.08 -0.01 24 1 0.12 -0.15 -0.01 0.02 -0.37 0.07 0.00 -0.13 0.03 25 1 0.08 -0.12 -0.01 -0.17 0.01 -0.13 -0.08 0.01 -0.06 26 1 0.03 0.10 0.02 -0.10 0.06 0.02 -0.04 0.02 0.01 27 1 -0.03 0.08 -0.04 0.05 0.11 0.28 0.03 0.04 0.11 28 1 0.10 0.13 0.13 0.02 0.11 0.30 0.00 0.03 0.11 29 1 0.04 -0.03 0.01 -0.09 -0.05 -0.02 0.03 0.16 0.10 30 1 -0.06 -0.06 0.08 0.00 -0.04 -0.07 0.09 0.19 0.02 31 1 -0.02 -0.04 0.06 -0.16 -0.06 0.04 0.39 0.25 -0.22 32 1 0.05 0.02 0.03 0.04 0.04 -0.03 -0.12 -0.16 -0.08 33 1 0.05 0.04 0.07 0.02 0.14 0.09 -0.09 -0.35 -0.31 34 1 0.06 -0.05 -0.05 0.03 0.09 0.02 -0.13 -0.13 -0.01 35 8 0.07 0.04 0.03 -0.06 -0.06 0.00 0.03 -0.02 -0.03 36 6 -0.05 0.03 -0.06 0.01 -0.01 0.03 -0.01 0.01 0.00 37 1 -0.24 0.01 -0.31 0.07 0.00 0.12 -0.02 0.01 -0.02 38 6 0.00 -0.02 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 39 6 -0.04 0.04 0.03 0.03 -0.04 -0.02 -0.03 -0.02 -0.01 40 8 -0.06 0.01 0.04 0.03 -0.05 -0.01 -0.01 0.01 0.00 41 1 0.21 0.00 0.14 -0.06 0.00 -0.01 0.02 0.00 0.00 42 6 0.11 0.03 0.17 -0.03 -0.01 -0.04 0.00 0.00 0.01 43 6 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 45 6 -0.06 -0.03 -0.07 0.02 0.00 0.02 0.00 0.00 0.00 46 1 -0.11 -0.05 -0.13 0.03 0.01 0.03 -0.01 -0.01 -0.01 47 6 -0.04 -0.02 -0.08 0.02 0.00 0.02 0.00 0.00 -0.01 48 1 -0.10 -0.08 -0.18 0.03 0.02 0.04 0.00 -0.01 -0.02 49 6 0.09 0.02 0.09 -0.02 -0.01 -0.03 0.01 0.00 0.00 50 1 -0.19 -0.05 -0.22 0.05 0.01 0.06 -0.02 0.00 -0.01 51 1 -0.17 -0.06 -0.25 0.05 0.02 0.07 -0.01 0.00 -0.02 52 1 0.14 0.04 0.15 -0.03 -0.02 -0.05 0.01 0.00 0.00 53 1 -0.17 -0.09 -0.21 0.04 0.03 0.07 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 567.6970 578.5180 620.0091 Red. masses -- 3.8337 4.7043 5.2451 Frc consts -- 0.7279 0.9276 1.1879 IR Inten -- 13.5121 7.9192 31.5389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.07 0.01 -0.06 -0.05 -0.01 0.06 2 8 0.01 -0.03 0.01 -0.01 0.04 -0.02 0.02 -0.03 0.06 3 6 0.01 -0.02 0.06 0.01 0.02 -0.07 -0.06 0.00 0.01 4 8 0.05 0.02 0.05 -0.10 0.00 -0.08 0.17 -0.10 0.03 5 6 -0.02 -0.01 -0.06 0.04 0.01 0.05 -0.04 -0.01 0.06 6 8 0.02 -0.01 -0.01 -0.02 0.04 0.01 0.01 -0.09 -0.03 7 6 0.00 0.00 0.02 0.01 -0.03 -0.03 -0.04 0.17 0.00 8 8 0.04 0.01 0.00 -0.06 0.00 -0.01 0.08 -0.03 0.05 9 6 0.05 -0.03 -0.01 -0.06 0.00 0.03 -0.07 0.29 -0.08 10 8 0.05 -0.07 0.03 -0.03 0.09 0.01 -0.14 -0.01 -0.14 11 6 -0.04 0.07 -0.03 0.05 -0.10 0.04 -0.05 0.12 -0.05 12 6 0.01 -0.03 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.03 13 6 0.03 0.06 -0.03 -0.05 -0.08 0.04 0.03 0.08 -0.02 14 6 0.01 0.01 0.02 -0.02 0.00 -0.03 0.00 -0.10 0.04 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.07 -0.02 0.06 16 6 0.00 0.03 0.03 -0.01 -0.02 -0.02 0.02 -0.07 -0.07 17 1 -0.05 0.01 -0.06 0.09 0.00 0.04 -0.09 -0.04 0.10 18 1 -0.13 0.04 0.08 0.16 -0.04 -0.11 0.03 0.00 0.04 19 1 0.10 -0.01 -0.10 -0.10 0.04 0.09 -0.07 -0.11 0.10 20 1 0.00 0.01 0.01 0.04 -0.07 0.00 -0.09 0.19 -0.05 21 1 0.07 -0.05 -0.05 -0.07 -0.01 0.03 -0.10 0.42 0.02 22 1 0.04 0.01 -0.04 -0.11 -0.03 0.07 0.13 0.26 -0.08 23 1 -0.03 0.01 0.01 0.04 -0.03 -0.01 -0.05 0.12 -0.04 24 1 -0.06 0.06 -0.01 0.08 -0.09 0.02 -0.06 0.13 -0.05 25 1 -0.09 0.12 -0.04 0.11 -0.16 0.05 -0.07 0.14 -0.05 26 1 -0.02 -0.08 0.01 0.04 0.07 -0.02 0.04 -0.06 0.07 27 1 0.07 -0.05 0.14 -0.08 0.03 -0.20 0.10 -0.05 0.15 28 1 -0.08 -0.09 -0.03 0.11 0.11 0.06 -0.06 -0.10 -0.07 29 1 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.17 0.00 0.14 30 1 0.02 -0.02 -0.03 -0.02 0.02 0.03 -0.06 0.02 0.05 31 1 -0.04 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.05 -0.01 32 1 0.00 0.03 0.03 -0.01 -0.02 -0.02 0.05 -0.11 -0.17 33 1 0.00 0.03 0.03 -0.01 -0.03 -0.03 0.02 0.02 -0.03 34 1 0.00 0.03 0.03 -0.01 -0.03 -0.02 0.03 -0.05 -0.09 35 8 -0.02 -0.08 -0.06 -0.01 0.11 0.06 0.01 0.03 -0.02 36 6 -0.10 0.22 0.02 -0.05 0.21 0.09 0.02 0.03 0.05 37 1 -0.09 0.22 -0.01 0.01 0.21 0.11 0.01 0.03 0.03 38 6 0.05 0.01 -0.02 0.02 0.03 -0.03 0.00 0.01 0.00 39 6 -0.10 0.00 -0.09 0.14 -0.01 0.11 0.01 -0.07 0.03 40 8 -0.08 0.13 0.03 0.09 -0.18 -0.01 0.10 -0.11 -0.03 41 1 0.41 0.00 -0.30 0.33 0.04 -0.18 0.08 0.02 0.06 42 6 -0.10 -0.01 0.09 -0.15 -0.02 0.01 -0.04 0.00 -0.01 43 6 -0.03 -0.14 0.06 -0.04 -0.13 0.03 -0.01 -0.03 -0.01 44 6 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.01 45 6 -0.01 -0.07 0.02 0.02 -0.06 0.05 0.02 -0.01 0.02 46 1 0.02 -0.12 0.01 0.07 -0.10 0.05 0.02 -0.02 0.01 47 6 0.05 0.05 -0.05 0.07 0.06 -0.01 0.01 0.02 0.01 48 1 0.13 -0.14 -0.07 0.16 -0.10 0.00 0.03 -0.01 0.01 49 6 0.11 -0.02 -0.08 0.07 -0.03 -0.12 0.00 -0.01 -0.04 50 1 -0.11 0.04 0.06 0.00 0.07 0.19 0.04 0.03 0.08 51 1 0.02 0.04 -0.02 0.10 0.07 0.12 0.05 0.03 0.08 52 1 0.12 0.00 -0.09 0.07 -0.02 -0.13 0.00 -0.02 -0.03 53 1 -0.09 -0.40 0.14 -0.15 -0.29 0.02 -0.05 -0.02 -0.04 43 44 45 A A A Frequencies -- 632.9248 635.7384 652.7153 Red. masses -- 5.2842 6.4053 4.4426 Frc consts -- 1.2472 1.5253 1.1152 IR Inten -- 13.5542 0.3819 9.9893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 2 8 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.06 0.09 -0.04 0.00 0.00 0.00 0.03 0.04 0.02 4 8 0.20 -0.11 0.06 0.00 0.00 0.00 -0.01 0.01 0.04 5 6 0.14 -0.04 -0.07 0.00 0.00 0.00 0.13 0.13 -0.11 6 8 -0.04 0.06 0.05 0.00 0.00 0.00 -0.03 0.17 -0.05 7 6 0.19 -0.15 -0.10 0.00 0.00 0.00 0.13 0.02 0.05 8 8 -0.11 0.03 -0.02 0.00 0.00 0.00 0.10 -0.04 0.04 9 6 0.00 -0.17 0.01 0.00 0.00 0.00 0.01 0.02 0.03 10 8 -0.10 0.03 -0.15 0.00 0.00 0.00 0.00 -0.07 0.05 11 6 -0.06 0.12 -0.05 0.00 0.00 0.00 0.01 -0.02 0.02 12 6 0.02 0.00 0.04 0.00 0.00 0.00 -0.03 -0.01 -0.04 13 6 -0.01 0.06 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 14 6 -0.03 0.07 -0.05 0.00 0.00 0.00 -0.09 -0.09 -0.03 15 6 0.05 0.02 -0.04 0.00 0.00 0.00 -0.18 -0.04 0.14 16 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.02 -0.17 -0.19 17 1 -0.18 -0.12 0.17 0.00 -0.01 0.00 -0.04 -0.04 0.05 18 1 0.07 -0.08 -0.04 0.01 0.00 0.00 0.01 -0.05 -0.03 19 1 0.05 0.08 -0.07 0.00 0.00 0.00 0.18 0.08 -0.11 20 1 0.33 -0.18 0.02 0.00 0.00 0.00 0.20 -0.08 0.13 21 1 -0.16 -0.09 0.25 0.00 0.00 0.00 0.01 -0.09 -0.02 22 1 0.13 -0.30 0.11 0.00 0.01 0.00 -0.03 0.10 -0.04 23 1 -0.06 0.17 -0.08 0.00 0.01 0.00 0.02 -0.01 0.02 24 1 -0.03 0.14 -0.07 0.00 0.00 0.00 0.02 0.02 0.00 25 1 -0.03 0.10 -0.04 0.00 0.00 0.00 0.05 -0.05 0.04 26 1 0.05 -0.05 0.10 0.01 0.00 0.01 -0.04 -0.01 -0.05 27 1 0.09 -0.04 0.13 0.00 0.00 0.00 -0.04 -0.01 -0.05 28 1 -0.05 -0.09 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.03 29 1 0.13 0.00 -0.10 0.00 0.00 0.00 -0.24 0.00 0.23 30 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.26 0.01 0.26 31 1 0.06 -0.02 0.00 0.00 0.00 0.00 -0.02 0.04 0.08 32 1 -0.04 0.07 0.12 0.00 0.00 0.00 0.08 -0.21 -0.28 33 1 -0.01 -0.04 0.01 0.00 0.00 0.00 0.05 -0.05 -0.10 34 1 -0.02 -0.01 0.03 0.00 0.00 0.00 0.08 -0.21 -0.29 35 8 -0.02 0.06 0.10 0.00 0.00 0.00 -0.04 -0.01 0.06 36 6 0.00 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 -0.02 37 1 -0.03 0.00 -0.05 -0.03 0.04 -0.01 0.00 -0.01 0.00 38 6 -0.01 0.00 -0.02 0.02 0.03 -0.02 0.00 0.00 0.00 39 6 0.07 0.08 0.05 0.00 0.00 0.00 0.07 0.10 -0.03 40 8 -0.05 -0.03 0.03 0.00 -0.01 0.00 -0.05 0.03 0.02 41 1 0.00 0.00 -0.02 0.09 0.03 -0.02 -0.04 -0.01 -0.06 42 6 0.00 0.00 0.00 0.01 0.13 -0.04 0.01 0.00 0.00 43 6 0.00 0.00 0.00 -0.17 0.25 0.06 0.01 0.00 0.01 44 6 0.00 0.00 0.00 0.22 0.12 -0.20 0.01 0.00 0.01 45 6 0.00 0.00 0.00 -0.24 -0.15 0.22 -0.01 0.00 -0.01 46 1 0.00 0.00 0.00 -0.05 0.28 -0.03 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.18 -0.30 -0.06 -0.01 0.00 -0.01 48 1 0.00 0.00 0.00 0.13 0.23 -0.14 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 -0.02 -0.13 0.04 0.01 0.00 0.01 50 1 0.00 0.00 0.01 -0.14 -0.26 0.19 -0.03 -0.01 -0.04 51 1 0.00 0.01 0.01 0.06 -0.33 0.05 -0.02 -0.01 -0.03 52 1 0.00 0.00 -0.01 0.05 0.27 -0.10 0.01 0.00 0.01 53 1 -0.04 -0.01 -0.05 -0.01 -0.01 -0.02 0.03 0.00 0.04 46 47 48 A A A Frequencies -- 672.2651 705.6338 737.2499 Red. masses -- 4.5289 2.1882 1.3075 Frc consts -- 1.2059 0.6420 0.4187 IR Inten -- 2.9937 45.3602 40.8201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.18 0.00 0.01 0.01 0.02 -0.01 -0.02 2 8 -0.14 -0.12 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.06 -0.07 -0.12 0.00 0.01 0.00 0.01 -0.01 0.00 4 8 0.02 -0.01 -0.12 0.00 0.00 0.01 0.00 0.00 -0.02 5 6 -0.04 0.07 0.06 -0.01 0.01 -0.01 0.03 -0.02 -0.01 6 8 0.00 0.05 -0.04 0.00 0.01 0.00 0.00 -0.03 0.02 7 6 -0.07 0.00 0.07 0.00 0.00 0.02 0.02 0.01 -0.03 8 8 0.03 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 9 6 0.02 -0.06 0.03 0.01 -0.02 0.00 -0.02 0.06 0.00 10 8 0.08 0.02 0.07 0.01 0.00 0.00 -0.01 -0.01 0.02 11 6 -0.09 0.13 -0.06 0.01 -0.01 0.00 -0.01 0.01 0.00 12 6 0.14 0.07 0.25 -0.01 0.00 -0.01 0.01 0.00 0.01 13 6 -0.04 0.07 0.10 0.00 0.00 0.00 -0.01 0.00 0.01 14 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.07 -0.07 -0.18 -0.02 0.00 0.01 0.03 0.00 -0.03 18 1 0.03 -0.07 -0.17 0.00 0.00 0.01 0.01 0.00 -0.01 19 1 -0.04 0.04 0.07 0.00 0.02 -0.02 0.02 -0.03 -0.01 20 1 -0.14 0.02 0.01 0.00 0.00 0.01 0.04 -0.03 -0.01 21 1 0.08 -0.16 -0.09 0.01 -0.03 0.01 0.00 0.05 -0.03 22 1 -0.10 0.01 -0.02 0.01 -0.02 0.00 -0.04 0.06 -0.01 23 1 -0.19 0.22 -0.21 0.01 -0.02 0.01 -0.01 0.02 -0.02 24 1 0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 -0.14 0.15 -0.18 0.01 -0.01 0.01 0.00 0.00 -0.01 26 1 0.23 0.09 0.33 -0.02 0.00 -0.02 0.03 0.01 0.03 27 1 0.16 0.06 0.22 -0.01 0.00 -0.01 0.00 0.00 -0.01 28 1 0.16 0.06 0.21 -0.02 -0.01 -0.02 0.02 0.01 0.01 29 1 -0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.04 0.00 0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 31 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.01 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 34 1 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.00 0.01 0.01 35 8 0.02 0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 36 6 0.01 0.00 0.01 0.04 -0.01 0.06 -0.04 0.00 -0.07 37 1 -0.01 0.00 -0.01 -0.11 -0.02 -0.14 0.14 0.02 0.20 38 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 0.02 0.01 39 6 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 0.03 40 8 0.02 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.00 0.00 41 1 0.00 0.00 0.04 0.15 0.01 0.27 -0.18 -0.01 -0.31 42 6 0.00 0.00 0.00 0.07 0.02 0.08 0.01 0.00 0.01 43 6 0.00 0.00 -0.01 -0.07 -0.01 -0.11 0.01 0.00 0.02 44 6 -0.01 0.00 -0.01 -0.06 -0.02 -0.08 0.02 0.01 0.02 45 6 0.01 0.01 0.00 0.10 0.03 0.12 0.02 0.00 0.04 46 1 -0.02 -0.01 -0.02 -0.24 -0.07 -0.31 -0.18 -0.06 -0.22 47 6 0.00 0.00 0.01 0.09 0.03 0.12 0.03 0.01 0.03 48 1 -0.01 -0.01 -0.01 -0.27 -0.09 -0.36 -0.18 -0.06 -0.23 49 6 -0.01 0.00 -0.01 -0.07 -0.02 -0.08 0.03 0.01 0.03 50 1 0.02 0.00 0.01 0.05 0.00 0.04 -0.23 -0.06 -0.28 51 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.22 -0.07 -0.29 52 1 -0.02 -0.01 -0.02 -0.30 -0.10 -0.38 -0.23 -0.07 -0.32 53 1 -0.02 0.01 -0.03 -0.21 -0.01 -0.30 0.24 0.00 0.33 49 50 51 A A A Frequencies -- 753.2216 801.6419 809.8523 Red. masses -- 3.8665 3.8127 5.0292 Frc consts -- 1.2924 1.4436 1.9434 IR Inten -- 22.7322 2.9877 36.2799 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.08 -0.01 0.00 0.04 0.07 0.01 -0.17 2 8 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.10 -0.09 -0.01 3 6 0.02 -0.04 0.00 -0.01 -0.03 0.01 0.07 0.19 -0.04 4 8 -0.02 0.00 -0.07 -0.01 -0.02 -0.03 0.06 0.10 0.19 5 6 0.07 -0.11 -0.15 0.01 0.01 0.04 -0.05 -0.04 -0.13 6 8 0.01 -0.13 0.09 0.02 0.02 0.00 -0.14 -0.06 -0.02 7 6 0.12 0.03 -0.11 0.02 -0.01 -0.01 -0.11 0.03 0.07 8 8 -0.05 0.03 -0.04 -0.01 0.01 0.00 0.07 -0.07 0.05 9 6 -0.05 0.21 0.00 0.00 -0.01 0.00 0.00 0.04 -0.01 10 8 -0.03 -0.10 0.13 -0.01 0.02 0.00 0.03 -0.05 -0.02 11 6 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 12 6 0.02 0.01 0.05 0.01 -0.01 0.00 -0.04 -0.01 -0.05 13 6 -0.03 -0.01 0.02 0.01 0.00 -0.01 -0.07 -0.01 0.05 14 6 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 -0.04 0.03 15 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.09 0.01 -0.06 16 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.06 0.08 17 1 0.13 0.02 -0.11 0.00 0.02 -0.02 -0.04 -0.13 0.14 18 1 0.05 0.01 -0.06 -0.06 0.03 0.06 0.36 -0.14 -0.34 19 1 0.05 -0.02 -0.17 -0.02 0.05 0.04 0.02 -0.22 -0.11 20 1 0.25 -0.13 0.03 0.02 0.00 -0.02 -0.13 0.02 0.07 21 1 0.03 0.06 -0.16 -0.02 -0.01 0.03 0.08 0.12 -0.07 22 1 -0.18 0.31 -0.07 -0.01 -0.03 0.02 0.09 0.06 -0.05 23 1 -0.03 0.06 -0.04 0.00 -0.01 0.01 -0.02 0.06 -0.04 24 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.06 -0.01 -0.01 25 1 0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.09 -0.11 0.05 26 1 0.08 0.05 0.08 0.01 0.00 0.00 -0.06 -0.05 -0.04 27 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 28 1 0.07 0.03 0.04 0.02 0.01 0.02 -0.09 -0.05 -0.07 29 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.07 0.03 -0.02 30 1 0.03 0.01 -0.03 -0.02 -0.01 0.01 0.08 0.03 -0.05 31 1 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.14 0.04 -0.09 32 1 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.05 0.06 33 1 -0.01 0.02 0.01 0.00 -0.02 -0.02 0.00 0.10 0.10 34 1 -0.01 0.03 0.03 0.00 -0.02 -0.02 0.00 0.08 0.08 35 8 -0.03 0.04 0.07 0.01 0.00 -0.02 -0.04 -0.02 0.05 36 6 0.01 -0.01 0.03 -0.13 0.15 0.06 -0.02 0.04 0.04 37 1 -0.14 -0.03 -0.20 -0.10 0.16 0.09 -0.01 0.05 0.04 38 6 -0.01 -0.01 -0.02 -0.09 0.02 0.07 -0.02 0.01 0.02 39 6 0.00 0.03 0.05 0.00 -0.03 0.03 0.09 0.12 -0.09 40 8 -0.08 0.09 0.02 -0.01 0.00 -0.01 0.04 -0.06 0.00 41 1 0.11 0.00 0.17 0.20 0.00 -0.24 0.09 0.01 -0.01 42 6 0.02 0.00 0.01 0.05 -0.01 -0.01 -0.03 -0.01 -0.05 43 6 -0.01 0.01 -0.03 0.07 0.11 -0.09 0.03 0.03 0.00 44 6 -0.02 -0.02 -0.02 0.03 -0.19 0.01 0.02 -0.04 0.02 45 6 0.00 0.01 -0.02 0.11 0.14 -0.11 0.03 0.04 -0.03 46 1 0.08 0.04 0.10 0.00 0.09 -0.02 0.00 0.02 0.00 47 6 -0.01 -0.02 0.00 0.06 -0.22 0.01 0.01 -0.05 0.00 48 1 0.07 0.02 0.10 -0.01 -0.15 0.04 0.00 -0.04 0.01 49 6 -0.04 0.00 -0.02 -0.13 0.05 0.08 -0.01 0.02 0.04 50 1 0.17 0.04 0.17 0.28 -0.03 -0.17 -0.01 -0.03 -0.15 51 1 0.16 0.04 0.18 0.29 -0.16 -0.14 -0.01 -0.07 -0.14 52 1 0.12 0.04 0.18 -0.11 0.07 0.09 -0.10 -0.01 -0.07 53 1 -0.21 -0.03 -0.27 -0.26 -0.41 0.23 -0.12 -0.11 -0.01 52 53 54 A A A Frequencies -- 814.3118 816.2643 828.9078 Red. masses -- 4.7428 2.0741 7.0754 Frc consts -- 1.8530 0.8142 2.8643 IR Inten -- 6.3407 69.9857 2.7771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.06 -0.01 0.00 0.01 0.17 -0.05 -0.15 2 8 -0.06 -0.04 0.01 0.00 0.00 0.00 0.26 -0.03 -0.20 3 6 0.02 0.10 -0.04 0.00 0.00 0.00 0.01 -0.03 0.06 4 8 0.05 0.06 0.09 0.00 0.00 0.00 -0.26 -0.11 0.32 5 6 0.04 0.01 0.11 0.00 0.01 0.01 0.03 0.00 0.02 6 8 0.22 -0.14 0.17 0.07 -0.03 0.05 0.03 0.01 0.02 7 6 -0.10 0.00 0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 8 8 -0.09 0.13 -0.13 -0.02 0.05 -0.03 -0.01 0.01 0.00 9 6 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.07 0.00 0.00 10 8 0.03 -0.02 -0.02 0.01 0.00 0.00 -0.04 0.03 -0.09 11 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.12 0.17 -0.09 12 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.06 0.01 0.09 13 6 -0.02 0.00 0.02 0.01 0.00 0.00 -0.02 -0.06 0.02 14 6 -0.06 0.06 -0.07 -0.02 0.02 -0.02 -0.02 0.02 -0.02 15 6 -0.11 0.00 0.06 -0.04 0.00 0.02 -0.02 0.01 0.01 16 6 -0.01 -0.05 -0.09 0.00 -0.02 -0.03 0.00 -0.01 -0.02 17 1 -0.06 -0.07 0.13 -0.01 0.00 0.02 0.10 -0.06 -0.40 18 1 0.18 -0.08 -0.16 0.00 0.00 0.01 -0.04 0.06 -0.04 19 1 0.10 0.18 0.04 0.00 0.11 -0.02 0.03 0.04 0.01 20 1 -0.20 -0.01 -0.04 -0.02 -0.01 0.00 0.01 -0.06 0.03 21 1 0.05 -0.05 -0.05 0.01 -0.06 -0.01 -0.13 0.10 0.13 22 1 0.02 0.06 -0.07 -0.01 0.02 -0.02 0.06 -0.09 0.06 23 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 0.24 -0.07 24 1 0.03 -0.03 0.00 0.00 0.00 0.00 -0.13 0.35 -0.13 25 1 0.03 -0.05 0.02 0.00 0.00 0.00 -0.03 0.12 0.00 26 1 -0.05 -0.04 -0.05 -0.01 0.00 -0.01 0.03 0.02 0.06 27 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.04 0.04 0.11 28 1 -0.07 -0.04 -0.05 -0.01 0.00 -0.01 0.08 0.06 0.18 29 1 0.07 -0.02 -0.04 0.01 -0.01 -0.01 0.03 0.00 -0.02 30 1 -0.18 -0.10 0.16 -0.05 -0.03 0.05 -0.04 -0.02 0.03 31 1 -0.16 -0.10 0.16 -0.06 -0.03 0.05 -0.02 -0.02 0.03 32 1 0.01 0.02 0.06 0.00 0.00 0.01 0.00 0.02 0.03 33 1 0.04 -0.12 -0.05 0.01 -0.05 -0.03 0.01 -0.03 -0.01 34 1 0.04 -0.20 -0.17 0.01 -0.06 -0.05 0.01 -0.05 -0.04 35 8 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 36 6 -0.03 0.00 -0.05 0.06 0.01 0.10 0.00 0.00 0.00 37 1 0.04 0.01 0.08 -0.07 0.00 -0.13 0.01 0.00 0.01 38 6 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 39 6 0.04 0.05 -0.07 -0.02 0.00 -0.01 -0.01 0.00 0.00 40 8 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.00 41 1 -0.11 -0.01 -0.17 0.23 0.02 0.32 0.01 0.00 0.02 42 6 0.06 0.02 0.09 -0.12 -0.04 -0.16 0.00 0.00 0.00 43 6 -0.02 -0.01 -0.02 0.04 0.02 0.04 0.00 0.00 0.00 44 6 -0.03 -0.01 -0.03 0.05 0.01 0.06 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 -0.03 -0.01 -0.03 0.05 0.02 0.06 -0.01 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 49 6 -0.03 -0.01 -0.04 0.05 0.02 0.08 0.00 0.00 0.00 50 1 0.12 0.04 0.16 -0.21 -0.07 -0.30 -0.01 0.00 0.00 51 1 0.14 0.05 0.19 -0.26 -0.08 -0.34 0.00 0.00 0.00 52 1 0.13 0.04 0.16 -0.23 -0.07 -0.29 0.00 0.00 0.00 53 1 0.17 0.01 0.22 -0.29 -0.04 -0.36 -0.01 0.01 -0.02 55 56 57 A A A Frequencies -- 874.8009 879.5150 880.1322 Red. masses -- 2.0639 1.5150 2.7376 Frc consts -- 0.9306 0.6905 1.2494 IR Inten -- 71.4245 20.2412 65.5512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.06 -0.05 0.00 0.04 -0.01 -0.03 0.06 2 8 0.14 0.00 -0.06 0.07 0.00 -0.03 -0.02 0.01 0.00 3 6 -0.03 0.06 -0.02 -0.01 0.03 -0.01 0.05 -0.04 0.04 4 8 0.03 0.02 -0.06 0.01 0.00 -0.04 -0.02 -0.03 -0.07 5 6 -0.02 0.00 -0.04 -0.01 0.00 -0.03 0.03 0.02 -0.12 6 8 0.00 -0.02 0.01 0.00 -0.02 0.01 0.06 -0.05 0.07 7 6 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.10 -0.01 0.02 8 8 0.00 0.02 -0.01 0.01 0.01 0.00 0.08 -0.09 0.13 9 6 0.05 -0.02 0.00 0.02 -0.01 0.00 -0.07 0.01 -0.05 10 8 0.02 -0.02 0.03 0.02 -0.01 0.01 0.03 0.02 -0.02 11 6 -0.05 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 -0.01 12 6 -0.04 -0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 13 6 -0.08 -0.04 0.07 -0.04 -0.03 0.03 0.01 0.00 -0.01 14 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.11 0.07 -0.08 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.06 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.03 17 1 -0.32 -0.15 0.08 -0.17 -0.07 0.05 0.06 0.06 -0.12 18 1 -0.07 -0.03 0.04 -0.06 -0.01 0.04 -0.22 0.05 0.16 19 1 0.00 -0.01 -0.04 0.02 0.00 -0.04 0.09 0.15 -0.18 20 1 -0.03 0.04 0.00 -0.03 0.01 0.01 -0.03 -0.05 0.09 21 1 0.07 -0.07 -0.05 0.05 -0.03 -0.03 0.01 0.33 0.01 22 1 0.01 0.04 -0.05 0.01 0.02 -0.03 0.08 -0.18 0.12 23 1 -0.05 0.17 -0.08 -0.03 0.09 -0.04 0.00 -0.02 0.01 24 1 0.02 0.07 -0.05 0.00 0.04 -0.03 -0.01 -0.01 0.01 25 1 0.07 -0.09 0.02 0.03 -0.04 0.01 -0.02 0.02 -0.01 26 1 0.21 0.11 0.19 0.10 0.06 0.09 0.01 0.02 0.00 27 1 -0.10 -0.06 -0.31 -0.06 -0.03 -0.16 -0.01 0.01 -0.01 28 1 0.15 0.05 -0.03 0.09 0.04 0.00 0.03 0.02 0.04 29 1 -0.02 0.00 0.02 0.00 0.00 0.00 0.31 0.04 -0.17 30 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.12 -0.09 0.14 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.05 0.04 32 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.05 0.18 0.29 33 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.09 -0.02 0.16 34 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.09 -0.32 -0.25 35 8 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 0.03 0.06 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 37 1 0.02 0.00 0.02 0.02 0.01 0.03 0.03 0.00 0.04 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.03 -0.02 0.01 0.02 -0.02 0.01 0.04 -0.02 40 8 0.02 -0.02 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 41 1 0.01 0.00 0.01 -0.02 0.00 -0.03 -0.02 0.00 -0.04 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 43 6 0.03 0.01 0.04 -0.03 -0.01 -0.04 0.00 0.00 0.01 44 6 -0.04 -0.01 -0.05 0.05 0.02 0.06 -0.01 0.00 -0.01 45 6 0.03 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.00 0.01 46 1 -0.20 -0.06 -0.25 0.23 0.08 0.30 -0.04 -0.01 -0.04 47 6 -0.03 -0.01 -0.03 0.03 0.01 0.04 0.00 0.00 -0.01 48 1 0.22 0.07 0.29 -0.30 -0.10 -0.40 0.03 0.02 0.05 49 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 50 1 -0.21 -0.07 -0.28 0.30 0.09 0.39 -0.04 -0.01 -0.05 51 1 0.18 0.06 0.24 -0.23 -0.07 -0.31 0.04 0.01 0.05 52 1 -0.03 -0.01 -0.04 0.06 0.02 0.08 0.00 0.00 0.00 53 1 -0.01 0.00 -0.01 0.02 -0.01 0.04 -0.02 0.00 -0.02 58 59 60 A A A Frequencies -- 884.6791 899.3241 919.4864 Red. masses -- 3.7509 2.7849 3.6696 Frc consts -- 1.7297 1.3271 1.8279 IR Inten -- 11.3434 100.5155 41.8519 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.09 -0.07 0.10 0.00 0.04 0.01 -0.06 2 8 0.05 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.00 0.02 3 6 -0.03 0.00 0.00 -0.08 0.08 -0.07 -0.04 -0.01 0.01 4 8 0.10 0.13 0.03 -0.10 -0.12 -0.01 0.00 0.01 0.01 5 6 0.04 0.02 0.17 0.01 0.02 0.07 -0.14 0.01 -0.16 6 8 0.02 0.03 -0.03 -0.01 -0.03 0.00 0.00 -0.07 0.01 7 6 0.08 0.01 -0.15 0.02 0.03 -0.07 0.01 0.04 -0.13 8 8 0.02 -0.06 0.12 0.01 -0.04 0.05 0.11 0.18 0.09 9 6 -0.06 -0.01 -0.08 0.08 -0.02 -0.04 0.00 -0.16 -0.04 10 8 -0.06 -0.02 0.08 0.00 -0.06 0.15 -0.06 0.01 0.06 11 6 -0.01 -0.04 0.04 0.00 0.06 -0.05 0.01 0.00 0.00 12 6 -0.06 0.00 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 13 6 -0.11 0.00 0.07 0.09 -0.02 -0.05 0.00 0.01 -0.01 14 6 -0.05 0.06 -0.04 -0.04 0.01 -0.01 0.11 0.01 0.03 15 6 0.00 0.02 -0.03 0.01 0.01 -0.03 -0.07 -0.04 0.07 16 6 -0.02 0.01 -0.03 -0.02 0.02 0.00 0.06 0.00 -0.06 17 1 -0.03 -0.07 -0.04 -0.22 -0.09 0.47 0.09 0.02 0.01 18 1 0.11 -0.02 -0.12 0.37 -0.12 -0.23 0.14 0.00 -0.09 19 1 -0.09 0.04 0.21 -0.06 -0.02 0.11 -0.20 0.18 -0.19 20 1 0.08 0.19 -0.19 -0.03 0.21 -0.16 0.11 0.28 -0.11 21 1 -0.02 0.35 0.05 0.19 0.06 -0.13 -0.05 0.03 0.10 22 1 0.07 -0.28 0.18 0.00 -0.05 0.02 0.03 -0.36 0.16 23 1 -0.04 0.12 -0.07 0.02 -0.07 0.05 0.01 -0.02 0.01 24 1 0.08 -0.05 -0.01 -0.10 0.09 -0.01 0.00 -0.01 0.01 25 1 0.12 -0.16 0.05 -0.12 0.17 -0.06 0.00 0.00 0.00 26 1 0.16 0.04 0.18 -0.14 -0.02 -0.17 -0.02 -0.02 -0.01 27 1 -0.06 -0.08 -0.21 0.02 0.07 0.13 0.02 0.00 0.04 28 1 0.02 -0.04 -0.16 0.02 0.06 0.18 -0.02 -0.01 0.00 29 1 0.13 0.01 -0.07 0.08 0.02 -0.03 -0.17 -0.02 0.14 30 1 -0.06 -0.04 0.07 -0.03 -0.01 0.04 -0.06 0.01 0.05 31 1 0.04 -0.01 0.01 0.08 0.01 -0.03 -0.07 0.00 0.04 32 1 0.01 0.09 0.15 0.02 0.05 0.08 -0.11 0.07 0.16 33 1 0.05 -0.05 0.04 0.03 0.03 0.08 0.00 -0.36 -0.28 34 1 0.04 -0.17 -0.13 0.03 -0.08 -0.07 -0.08 -0.03 0.13 35 8 0.01 -0.07 -0.12 0.00 -0.01 -0.02 0.01 0.04 0.05 36 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 37 1 -0.07 -0.02 -0.12 -0.01 0.00 0.00 0.07 0.01 0.10 38 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 39 6 0.00 -0.09 0.05 0.06 0.05 -0.03 -0.09 -0.03 0.02 40 8 -0.05 0.06 0.01 -0.01 -0.01 0.01 0.05 -0.04 -0.02 41 1 0.04 0.00 0.07 0.00 0.00 0.00 -0.06 0.00 -0.09 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.04 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 -0.01 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 -0.01 -0.05 0.01 0.00 0.02 -0.02 0.00 -0.02 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.03 0.01 0.05 -0.01 0.00 -0.02 0.01 0.00 0.01 51 1 -0.05 -0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.02 53 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 939.2807 942.4648 958.7062 Red. masses -- 1.5833 1.4651 2.3169 Frc consts -- 0.8230 0.7667 1.2547 IR Inten -- 6.1482 10.6032 38.8978 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 2 8 0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 3 6 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 4 8 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.02 -0.02 -0.03 5 6 -0.06 0.02 -0.03 0.01 0.00 0.00 0.11 -0.07 0.02 6 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 -0.01 7 6 0.04 0.01 -0.02 -0.01 0.00 0.01 -0.11 0.00 0.00 8 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.01 0.08 -0.01 9 6 0.03 -0.02 0.02 0.01 0.00 0.00 -0.10 -0.04 -0.08 10 8 -0.02 0.00 0.01 0.00 0.00 0.01 0.05 0.01 0.01 11 6 0.00 -0.02 0.00 0.01 -0.11 -0.03 0.00 -0.01 -0.02 12 6 0.00 0.02 0.01 0.01 0.11 0.05 0.01 0.01 0.02 13 6 -0.01 0.01 -0.01 -0.05 0.06 -0.06 0.00 -0.01 -0.02 14 6 -0.05 0.01 0.08 0.00 -0.01 -0.02 0.07 0.04 0.06 15 6 0.08 0.08 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.07 16 6 -0.07 -0.09 -0.03 0.01 0.02 0.01 0.03 -0.06 -0.04 17 1 0.01 -0.01 0.01 -0.05 -0.03 0.02 -0.02 0.00 0.01 18 1 0.06 0.00 -0.04 0.00 -0.02 -0.02 -0.06 -0.01 0.04 19 1 -0.07 0.11 -0.05 0.01 -0.01 0.00 0.17 -0.34 0.07 20 1 0.05 0.05 -0.01 -0.01 0.00 0.00 -0.10 -0.03 0.03 21 1 -0.01 -0.13 0.02 0.03 -0.01 -0.02 0.04 0.43 -0.02 22 1 -0.03 0.03 -0.02 0.00 0.02 -0.01 0.13 -0.30 0.14 23 1 0.04 -0.03 0.04 0.23 -0.17 0.23 0.04 -0.04 0.04 24 1 -0.01 0.05 -0.01 -0.12 0.32 -0.07 -0.04 0.07 -0.01 25 1 0.04 -0.04 0.05 0.17 -0.18 0.26 0.01 0.00 0.03 26 1 0.04 -0.02 0.07 0.21 -0.09 0.34 0.02 0.01 0.03 27 1 0.06 -0.02 0.06 0.26 -0.08 0.28 0.01 0.00 0.01 28 1 -0.05 -0.05 -0.08 -0.19 -0.20 -0.36 0.02 0.01 0.01 29 1 0.18 -0.06 -0.29 -0.02 0.02 0.06 -0.02 -0.07 -0.12 30 1 0.27 -0.08 -0.29 -0.06 0.02 0.07 0.19 -0.05 -0.21 31 1 -0.31 -0.13 0.16 0.08 0.03 -0.04 -0.36 -0.11 0.19 32 1 0.19 -0.18 -0.29 -0.03 0.04 0.07 0.01 -0.12 -0.16 33 1 0.02 0.29 0.25 0.00 -0.04 -0.03 -0.02 -0.06 -0.11 34 1 0.14 -0.13 -0.31 -0.02 0.02 0.05 0.00 0.03 0.00 35 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 37 1 0.03 0.01 0.04 -0.03 0.00 -0.05 -0.10 -0.02 -0.14 38 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 -0.05 -0.02 0.01 0.01 0.01 -0.01 0.11 0.03 0.00 40 8 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.05 0.04 0.01 41 1 -0.01 0.00 -0.03 -0.02 0.00 -0.05 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.06 0.02 0.07 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 0.06 0.02 0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 52 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.02 -0.07 53 1 0.01 0.00 0.01 0.01 -0.01 0.03 0.01 0.00 0.01 64 65 66 A A A Frequencies -- 968.9045 991.9489 996.8184 Red. masses -- 1.3795 2.0367 2.0037 Frc consts -- 0.7630 1.1807 1.1730 IR Inten -- 0.8012 13.9378 83.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 0.03 0.05 0.02 0.08 2 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.01 -0.02 3 6 0.00 0.00 0.00 0.05 0.00 -0.01 0.05 0.03 0.03 4 8 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.05 -0.02 5 6 0.02 -0.01 0.01 -0.04 0.07 -0.02 -0.01 0.05 0.03 6 8 -0.01 0.00 0.00 -0.02 -0.06 0.01 -0.01 -0.04 0.00 7 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.03 8 8 0.00 0.00 0.00 0.03 0.06 0.01 0.01 0.05 0.00 9 6 -0.01 0.00 -0.01 -0.01 -0.02 0.04 -0.02 -0.02 0.01 10 8 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.03 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.08 -0.03 -0.07 12 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.07 -0.03 0.05 13 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.03 -0.11 -0.05 14 6 0.01 0.01 0.00 -0.01 -0.05 0.02 -0.02 -0.05 0.02 15 6 0.00 0.00 0.01 0.01 -0.02 -0.03 0.01 -0.02 -0.03 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.01 0.03 17 1 0.00 0.00 0.00 -0.05 -0.02 -0.02 0.10 0.07 -0.07 18 1 0.00 0.00 0.00 -0.10 -0.03 0.05 -0.11 0.07 0.16 19 1 0.03 -0.05 0.01 -0.30 0.15 0.04 -0.09 0.04 0.06 20 1 -0.01 -0.01 0.00 0.00 0.04 0.00 0.01 0.12 -0.07 21 1 0.01 0.06 -0.01 -0.07 -0.12 0.06 -0.08 -0.04 0.07 22 1 0.01 -0.03 0.02 -0.05 0.02 0.00 -0.03 -0.05 0.04 23 1 0.01 -0.02 0.01 -0.03 0.01 -0.03 0.13 0.05 0.10 24 1 -0.01 0.02 0.00 0.04 -0.10 0.03 -0.15 0.46 -0.16 25 1 0.00 0.00 0.01 -0.03 0.03 -0.04 0.18 -0.18 0.22 26 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.02 -0.10 27 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.03 0.07 0.06 28 1 -0.01 0.00 0.00 -0.03 -0.03 -0.06 0.13 0.13 0.32 29 1 0.00 -0.01 -0.01 0.00 0.02 0.04 0.01 0.02 0.05 30 1 0.02 0.00 -0.02 -0.02 0.02 0.03 -0.04 0.02 0.05 31 1 -0.04 -0.01 0.02 0.12 0.04 -0.07 0.16 0.05 -0.08 32 1 0.00 -0.01 -0.01 0.04 -0.03 -0.05 0.04 -0.06 -0.10 33 1 0.00 -0.01 -0.02 0.01 0.11 0.11 -0.01 0.14 0.11 34 1 0.00 0.01 0.01 0.03 0.00 -0.04 0.02 0.04 -0.02 35 8 0.00 0.00 0.00 -0.03 -0.04 -0.07 0.00 -0.03 -0.02 36 6 0.00 0.00 0.01 0.02 -0.01 0.00 -0.02 0.00 -0.02 37 1 0.09 0.01 0.12 -0.12 -0.03 -0.29 0.13 0.02 0.23 38 6 -0.01 0.00 -0.01 0.05 0.02 0.08 -0.01 -0.01 -0.02 39 6 0.00 0.01 0.00 0.18 -0.01 0.05 0.05 0.04 -0.03 40 8 -0.01 0.00 0.00 -0.03 0.04 0.03 -0.01 0.01 0.00 41 1 0.11 0.01 0.16 -0.31 -0.04 -0.51 0.13 0.01 0.23 42 6 -0.04 -0.01 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.01 43 6 0.05 0.02 0.07 0.01 0.01 0.01 0.00 -0.01 -0.01 44 6 0.06 0.02 0.08 0.01 0.01 0.01 0.00 0.00 0.00 45 6 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 46 1 -0.32 -0.10 -0.39 -0.04 -0.01 -0.07 0.03 0.01 0.03 47 6 -0.02 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 48 1 -0.31 -0.12 -0.43 -0.06 -0.01 -0.08 0.02 0.00 0.02 49 6 -0.05 -0.02 -0.07 -0.01 -0.01 -0.02 0.00 0.00 0.01 50 1 -0.05 -0.02 -0.08 -0.03 -0.01 -0.02 0.00 0.00 0.00 51 1 0.13 0.04 0.17 -0.01 0.02 0.02 0.01 0.00 0.01 52 1 0.31 0.09 0.41 0.06 0.01 0.08 -0.03 0.00 -0.03 53 1 -0.02 0.00 -0.04 -0.32 -0.10 -0.29 0.03 0.04 -0.02 67 68 69 A A A Frequencies -- 1001.3443 1008.7963 1014.8568 Red. masses -- 1.9289 1.3501 1.3825 Frc consts -- 1.1395 0.8095 0.8389 IR Inten -- 101.1183 35.1586 10.2206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.02 2 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 3 6 -0.06 -0.01 -0.03 -0.03 -0.01 -0.01 0.01 0.01 -0.01 4 8 0.04 0.06 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.03 5 6 -0.03 -0.05 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 6 8 0.01 0.04 0.00 0.02 0.00 -0.01 -0.01 0.00 0.00 7 6 -0.01 -0.04 0.03 0.00 -0.01 0.01 0.00 0.00 -0.01 8 8 -0.01 -0.07 0.01 -0.01 0.00 0.02 0.00 -0.01 0.01 9 6 0.01 0.05 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 10 8 0.04 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 11 6 -0.05 -0.01 -0.05 0.00 0.00 -0.01 -0.09 -0.02 0.09 12 6 0.05 -0.03 0.03 0.00 -0.01 0.01 0.07 0.03 -0.07 13 6 -0.02 -0.08 -0.02 0.00 -0.01 0.00 0.00 0.02 0.01 14 6 0.03 0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.02 0.06 -0.07 0.07 -0.07 -0.01 0.02 0.00 16 6 0.02 0.03 -0.06 0.06 -0.06 0.05 0.01 0.00 -0.01 17 1 -0.02 0.02 0.14 0.00 0.00 0.04 -0.05 -0.03 -0.04 18 1 0.17 0.02 -0.06 0.06 0.00 -0.03 -0.05 0.02 0.05 19 1 -0.09 0.06 -0.04 0.03 0.02 -0.03 0.00 -0.02 0.01 20 1 0.02 -0.20 0.09 0.04 -0.02 0.05 -0.01 0.02 -0.02 21 1 0.05 -0.05 -0.06 0.02 0.07 -0.01 0.02 -0.02 -0.01 22 1 0.00 0.14 -0.07 0.04 -0.03 0.00 -0.02 0.01 0.00 23 1 0.08 0.03 0.07 0.02 -0.02 0.02 -0.16 0.45 -0.25 24 1 -0.11 0.31 -0.10 -0.03 0.04 -0.01 0.24 -0.07 -0.08 25 1 0.09 -0.09 0.13 -0.01 0.01 0.01 0.27 -0.37 0.04 26 1 -0.08 0.01 -0.10 0.00 0.01 0.00 -0.25 -0.16 -0.24 27 1 -0.03 0.06 0.05 -0.01 0.00 -0.02 0.14 0.10 0.38 28 1 0.08 0.08 0.23 0.02 0.02 0.03 -0.20 -0.07 0.02 29 1 -0.06 -0.04 -0.05 0.45 0.06 -0.20 0.05 0.00 -0.04 30 1 0.11 -0.01 -0.12 -0.29 -0.19 0.31 -0.01 -0.03 0.01 31 1 -0.24 -0.06 0.11 0.10 -0.12 0.14 -0.04 -0.03 0.04 32 1 -0.06 0.13 0.20 -0.05 -0.23 -0.34 -0.02 0.00 0.00 33 1 0.03 -0.23 -0.14 -0.10 0.08 -0.14 -0.01 -0.04 -0.05 34 1 -0.02 -0.12 -0.01 -0.07 0.35 0.25 -0.01 0.02 0.03 35 8 0.00 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 36 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 -0.01 -0.09 -0.02 0.00 -0.03 0.00 0.00 -0.03 38 6 0.04 0.01 0.05 0.01 0.00 0.02 -0.01 0.00 0.00 39 6 -0.02 -0.07 0.07 -0.03 -0.02 0.01 0.00 0.01 -0.01 40 8 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 -0.23 -0.03 -0.30 -0.09 -0.01 -0.12 0.02 0.00 -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 0.00 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 0.00 45 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 51 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 52 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.01 0.00 0.00 53 1 -0.21 -0.03 -0.24 -0.07 -0.01 -0.08 0.01 -0.02 0.03 70 71 72 A A A Frequencies -- 1018.4536 1020.7652 1021.7046 Red. masses -- 1.4299 2.8575 1.8475 Frc consts -- 0.8739 1.7542 1.1363 IR Inten -- 44.0208 28.2952 211.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 0.02 -0.01 -0.02 0.00 0.01 2 8 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 3 6 0.04 0.02 0.02 -0.05 -0.03 -0.04 0.05 0.02 0.00 4 8 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 5 6 -0.01 -0.01 0.03 0.00 0.02 -0.05 -0.07 0.03 -0.02 6 8 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.03 -0.04 0.00 7 6 0.02 -0.01 -0.02 -0.03 -0.01 0.02 0.01 -0.03 -0.03 8 8 -0.01 -0.03 0.01 0.02 0.04 0.00 0.00 -0.05 0.05 9 6 0.01 0.02 0.01 -0.02 -0.01 0.00 0.02 0.04 0.06 10 8 -0.02 0.00 0.00 0.04 0.01 -0.01 -0.01 0.00 -0.04 11 6 0.01 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 12 6 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 13 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 14 6 0.02 0.03 0.00 -0.02 -0.03 0.00 0.05 0.05 0.01 15 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 -0.03 0.06 0.02 16 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.04 0.01 -0.04 17 1 -0.01 -0.01 -0.04 -0.04 -0.01 0.08 -0.04 -0.02 0.02 18 1 -0.07 -0.01 0.03 0.11 0.00 -0.05 -0.06 -0.03 0.01 19 1 -0.08 -0.02 0.06 -0.01 0.08 -0.07 -0.30 0.10 0.03 20 1 -0.02 0.01 -0.05 0.04 -0.07 0.10 0.00 -0.07 -0.02 21 1 -0.01 -0.04 0.00 0.02 0.04 -0.01 -0.03 -0.22 0.01 22 1 -0.04 0.04 0.00 0.04 -0.02 0.00 -0.12 0.17 -0.05 23 1 -0.01 -0.02 0.00 0.00 0.04 -0.01 0.01 -0.05 0.02 24 1 0.02 -0.06 0.02 0.00 0.04 -0.02 -0.01 -0.04 0.02 25 1 -0.02 0.02 -0.02 0.03 -0.03 0.02 -0.04 0.06 -0.02 26 1 0.04 -0.01 0.05 -0.07 -0.02 -0.08 0.05 0.01 0.05 27 1 0.02 -0.03 -0.01 0.01 0.03 0.07 0.00 -0.02 -0.04 28 1 -0.02 -0.02 -0.07 -0.02 0.01 0.06 0.00 -0.01 -0.05 29 1 0.05 -0.01 -0.06 -0.02 0.02 0.05 0.19 -0.01 -0.17 30 1 0.02 -0.04 -0.02 -0.03 0.02 0.04 -0.03 -0.11 0.03 31 1 -0.10 -0.05 0.08 0.11 0.04 -0.06 -0.19 -0.13 0.19 32 1 -0.03 0.02 0.03 0.03 -0.02 -0.03 -0.07 0.04 0.07 33 1 0.00 -0.09 -0.09 0.00 0.09 0.09 0.00 -0.20 -0.19 34 1 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.05 0.01 0.10 35 8 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.04 36 6 -0.04 0.01 -0.05 0.03 0.00 0.04 -0.01 0.00 0.00 37 1 0.23 0.04 0.42 -0.20 -0.03 -0.21 0.05 0.00 0.11 38 6 0.04 -0.01 0.02 -0.03 -0.01 -0.05 -0.03 -0.01 -0.05 39 6 0.02 0.04 -0.04 0.03 -0.06 0.08 0.11 0.01 0.03 40 8 0.00 0.00 0.01 -0.02 0.03 -0.02 -0.03 0.03 -0.01 41 1 -0.02 -0.01 0.10 0.10 0.01 0.14 0.23 0.02 0.31 42 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 43 6 0.03 0.03 0.05 -0.02 0.21 0.03 -0.03 0.03 -0.03 44 6 -0.05 -0.03 -0.03 -0.12 -0.15 0.07 0.00 -0.02 0.04 45 6 -0.03 -0.01 -0.05 -0.03 -0.03 -0.02 0.01 0.00 0.02 46 1 -0.23 -0.06 -0.26 -0.21 0.16 -0.25 0.13 0.09 0.15 47 6 0.04 0.00 0.05 0.03 0.04 0.04 -0.03 0.00 -0.04 48 1 0.16 0.05 0.26 0.08 -0.16 0.25 -0.08 -0.09 -0.10 49 6 0.01 -0.01 -0.02 0.13 -0.06 -0.12 0.04 -0.01 0.00 50 1 0.19 0.07 0.25 0.12 -0.01 0.14 -0.05 -0.03 -0.07 51 1 -0.22 -0.08 -0.30 -0.19 -0.04 -0.26 0.16 0.05 0.20 52 1 0.06 0.02 0.03 0.23 -0.04 0.00 -0.06 -0.04 -0.14 53 1 -0.20 0.05 -0.34 0.27 0.03 0.31 0.21 0.04 0.23 73 74 75 A A A Frequencies -- 1023.5028 1030.5778 1039.6759 Red. masses -- 2.2032 1.8154 1.3701 Frc consts -- 1.3598 1.1360 0.8726 IR Inten -- 19.6090 82.3595 1.4549 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.03 -0.03 0.01 0.00 0.00 2 8 -0.01 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 3 6 0.02 0.02 0.03 -0.06 -0.04 -0.05 0.00 0.00 0.01 4 8 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.03 -0.02 0.05 0.01 0.01 -0.04 0.00 0.00 0.01 6 8 0.00 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.01 -0.04 -0.03 0.03 0.00 0.00 0.00 8 8 -0.01 -0.01 -0.01 0.02 0.05 -0.01 0.00 0.00 0.00 9 6 0.01 -0.01 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 10 8 -0.03 -0.01 0.02 0.06 0.00 -0.01 -0.01 0.00 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 12 6 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 0.01 -0.03 -0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 17 1 0.04 0.01 -0.07 -0.08 -0.03 0.13 0.01 0.01 -0.02 18 1 -0.06 0.02 0.04 0.14 -0.04 -0.11 -0.01 0.01 0.02 19 1 0.12 -0.10 0.04 -0.05 0.09 -0.04 0.02 -0.01 0.00 20 1 -0.03 0.09 -0.07 0.06 -0.16 0.15 -0.01 0.02 -0.02 21 1 0.00 0.04 0.01 0.04 0.13 -0.04 0.00 0.00 0.00 22 1 0.01 -0.05 0.02 0.07 -0.04 0.01 0.00 0.00 0.00 23 1 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.01 -0.01 0.01 24 1 0.02 -0.02 0.00 0.04 -0.05 0.01 -0.01 0.02 0.00 25 1 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 26 1 0.02 0.00 0.03 -0.02 -0.05 0.00 -0.01 0.01 -0.01 27 1 0.00 -0.01 -0.01 0.06 -0.01 0.09 -0.01 0.01 -0.01 28 1 0.00 0.00 -0.02 -0.07 -0.04 -0.05 0.01 0.01 0.02 29 1 -0.05 -0.01 0.02 -0.06 0.01 0.08 0.00 0.00 0.00 30 1 0.03 0.02 -0.03 -0.02 0.04 0.02 0.00 0.00 0.00 31 1 -0.01 0.02 -0.02 0.11 0.05 -0.08 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.04 -0.03 -0.05 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.11 0.10 0.00 -0.01 -0.01 34 1 0.00 0.00 -0.01 0.02 0.00 -0.04 0.00 0.00 0.00 35 8 0.00 0.01 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 36 6 -0.02 0.02 -0.03 -0.05 0.02 -0.05 0.02 -0.03 0.01 37 1 0.04 0.03 0.22 0.19 0.05 0.53 0.05 -0.02 -0.19 38 6 0.07 0.00 0.05 0.04 -0.03 -0.01 -0.03 0.03 0.02 39 6 -0.06 0.04 -0.07 0.03 -0.08 0.10 -0.01 0.01 -0.01 40 8 0.02 -0.03 0.02 -0.03 0.03 0.00 0.01 -0.01 0.00 41 1 -0.26 -0.03 -0.17 0.00 -0.01 0.30 0.12 0.02 -0.14 42 6 0.01 0.01 0.00 -0.01 0.02 0.02 0.02 -0.02 -0.01 43 6 -0.07 0.13 -0.05 0.00 -0.04 0.00 0.04 0.03 0.04 44 6 -0.04 -0.10 0.12 0.02 0.01 0.01 0.02 0.01 0.00 45 6 0.01 -0.01 0.04 -0.01 0.01 -0.03 -0.06 -0.04 -0.06 46 1 0.16 0.21 0.22 0.01 -0.03 0.05 -0.23 -0.06 -0.31 47 6 -0.04 0.00 -0.06 -0.02 -0.05 -0.03 -0.04 0.04 -0.05 48 1 -0.22 -0.19 -0.14 -0.06 0.01 -0.07 -0.03 -0.05 -0.12 49 6 0.13 -0.03 -0.05 0.02 0.02 0.05 0.04 0.01 0.08 50 1 -0.10 -0.05 -0.12 0.08 0.07 0.12 0.35 0.03 0.42 51 1 0.26 0.09 0.29 0.17 0.01 0.19 0.19 0.11 0.26 52 1 0.00 -0.06 -0.23 -0.17 -0.01 -0.22 -0.32 -0.14 -0.37 53 1 -0.23 0.06 -0.39 -0.02 0.17 -0.26 -0.08 -0.17 0.12 76 77 78 A A A Frequencies -- 1048.5016 1067.5630 1073.4036 Red. masses -- 1.7018 1.7712 3.7465 Frc consts -- 1.1023 1.1893 2.5433 IR Inten -- 14.4376 12.5153 112.9454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.04 -0.08 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.09 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.01 0.00 0.00 0.00 0.01 0.02 0.01 -0.09 -0.12 6 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.06 0.05 0.04 7 6 -0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.05 0.18 0.10 8 8 0.01 0.02 0.00 0.01 0.02 0.01 -0.03 -0.10 -0.06 9 6 -0.02 0.01 -0.01 -0.03 0.02 0.00 0.15 -0.10 -0.06 10 8 0.02 0.00 0.00 0.03 -0.01 0.00 -0.15 0.07 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.04 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 1 -0.02 -0.01 0.05 -0.02 -0.01 0.02 0.11 0.02 -0.02 18 1 0.04 -0.02 -0.04 0.01 0.00 -0.01 0.03 -0.06 -0.09 19 1 -0.03 0.04 0.00 -0.05 0.06 0.02 0.24 -0.29 -0.14 20 1 0.03 -0.08 0.06 0.04 -0.10 0.04 -0.21 0.51 -0.13 21 1 0.01 0.07 -0.02 0.01 0.05 -0.02 -0.04 -0.18 0.13 22 1 0.03 -0.02 0.01 0.00 0.00 0.01 0.09 -0.04 -0.09 23 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.05 0.00 24 1 0.01 -0.02 0.01 0.00 -0.01 0.01 0.01 0.06 -0.04 25 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.06 -0.07 0.03 26 1 0.01 -0.01 0.02 0.00 -0.01 0.00 0.02 0.04 0.00 27 1 0.01 0.00 0.01 0.00 0.01 0.01 -0.04 -0.01 -0.08 28 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.07 0.04 0.05 29 1 -0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 30 1 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 31 1 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.00 32 1 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.03 33 1 0.00 0.03 0.02 0.00 0.00 0.01 -0.02 0.02 -0.02 34 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 36 6 -0.01 -0.06 -0.05 0.02 -0.06 -0.02 -0.01 -0.03 -0.03 37 1 0.47 0.00 0.15 0.30 -0.03 -0.06 0.20 0.00 0.08 38 6 -0.06 0.05 0.04 -0.04 0.05 0.02 -0.02 0.01 0.00 39 6 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.14 -0.07 0.12 40 8 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.05 0.00 41 1 0.40 0.06 -0.04 0.29 0.05 -0.10 0.18 0.02 0.06 42 6 0.06 -0.04 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 43 6 -0.01 0.05 -0.05 -0.06 0.01 0.03 -0.02 0.00 0.01 44 6 0.02 -0.02 -0.02 -0.01 0.07 0.00 0.00 0.02 -0.01 45 6 -0.01 -0.08 0.07 0.03 0.12 -0.04 0.01 0.03 -0.01 46 1 0.20 0.12 0.09 -0.23 -0.04 0.27 -0.06 -0.01 0.08 47 6 -0.01 0.14 -0.01 -0.03 -0.09 0.04 -0.01 -0.02 0.01 48 1 0.18 -0.13 -0.02 -0.16 0.23 0.06 -0.01 0.05 0.02 49 6 -0.05 -0.01 0.01 0.10 -0.06 -0.06 0.02 -0.02 -0.01 50 1 -0.02 -0.28 -0.17 -0.16 0.32 0.00 -0.04 0.08 0.00 51 1 -0.02 0.14 -0.15 -0.32 -0.17 0.30 -0.11 -0.04 0.09 52 1 0.02 -0.06 0.18 0.10 -0.15 -0.03 0.02 -0.06 0.00 53 1 -0.31 -0.33 0.04 -0.19 -0.28 0.10 -0.13 -0.11 -0.04 79 80 81 A A A Frequencies -- 1086.6528 1100.4978 1124.8561 Red. masses -- 3.1255 5.9661 1.5496 Frc consts -- 2.1745 4.2571 1.1552 IR Inten -- 71.5421 159.5184 7.0456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.16 0.18 0.32 0.20 0.00 0.01 0.00 2 8 0.01 0.01 0.08 -0.09 -0.26 -0.26 0.00 0.00 0.00 3 6 0.16 0.07 0.26 0.08 0.01 0.10 0.01 0.00 0.00 4 8 -0.04 -0.05 -0.08 -0.02 -0.06 -0.07 0.00 0.00 0.00 5 6 -0.05 0.01 0.02 -0.05 -0.07 -0.04 0.00 0.00 0.00 6 8 0.01 0.01 0.00 0.05 0.05 0.02 0.00 0.00 0.00 7 6 0.04 -0.06 0.03 0.02 0.04 0.04 0.00 0.00 0.00 8 8 0.00 0.03 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 9 6 -0.04 0.03 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 0.01 10 8 0.01 0.01 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 11 6 -0.05 -0.02 0.01 0.03 0.03 0.05 0.00 0.00 0.00 12 6 -0.02 -0.03 0.03 -0.02 0.07 0.02 0.00 0.00 0.00 13 6 0.07 0.03 -0.06 -0.07 0.04 0.03 0.00 0.00 0.00 14 6 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 -0.08 -0.06 0.36 -0.11 0.08 0.42 -0.01 0.00 0.02 18 1 0.12 -0.29 -0.37 0.31 0.02 0.00 0.01 -0.01 -0.01 19 1 -0.13 0.12 0.02 0.00 -0.05 -0.05 0.01 -0.01 0.00 20 1 0.12 -0.24 0.15 0.04 0.05 0.05 0.00 0.01 -0.01 21 1 -0.13 0.13 0.11 -0.10 0.06 0.11 -0.01 -0.01 0.01 22 1 0.03 -0.05 0.03 0.03 -0.07 0.03 -0.01 0.00 0.01 23 1 0.02 0.16 -0.03 -0.11 0.03 -0.09 0.00 0.00 0.00 24 1 0.06 0.10 -0.09 0.10 -0.27 0.09 0.00 0.00 0.00 25 1 0.17 -0.21 0.09 -0.05 0.05 -0.10 0.00 0.00 0.00 26 1 0.08 0.11 0.04 0.10 -0.03 0.18 0.00 0.00 0.00 27 1 -0.09 -0.03 -0.19 0.09 -0.03 0.09 0.00 0.00 0.00 28 1 0.16 0.08 0.05 -0.11 -0.08 -0.18 0.00 0.00 0.01 29 1 -0.06 -0.01 0.03 -0.06 -0.01 0.03 0.00 0.00 0.00 30 1 0.03 0.03 -0.03 0.01 0.03 -0.01 0.00 0.00 0.00 31 1 -0.01 0.02 -0.02 0.00 0.03 -0.04 0.00 0.00 0.00 32 1 0.00 -0.02 -0.04 0.00 -0.04 -0.07 0.00 0.00 0.00 33 1 -0.01 0.03 0.01 -0.03 0.05 0.00 0.00 0.00 0.00 34 1 0.00 0.03 0.01 0.00 0.06 0.02 0.00 0.00 0.00 35 8 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 36 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 37 1 -0.08 0.00 -0.07 -0.02 0.00 -0.02 -0.09 0.00 0.02 38 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.02 39 6 -0.06 -0.01 -0.01 -0.03 -0.07 0.06 0.00 0.00 0.00 40 8 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 41 1 -0.05 -0.01 -0.02 0.00 0.00 0.01 -0.09 -0.01 -0.02 42 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.02 0.04 43 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.06 0.04 44 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.07 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.06 46 1 0.00 -0.01 -0.04 0.03 0.00 -0.03 -0.32 0.01 0.26 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.05 0.00 48 1 -0.01 0.00 0.00 -0.02 0.01 0.01 0.36 -0.31 -0.19 49 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.07 0.03 50 1 0.00 0.00 0.02 -0.01 0.01 0.01 0.24 -0.17 -0.16 51 1 0.02 0.00 -0.01 0.02 0.00 -0.01 -0.15 0.02 0.11 52 1 0.00 0.03 -0.01 0.01 0.03 -0.01 -0.09 -0.51 0.19 53 1 0.05 0.03 0.03 0.02 0.01 0.01 0.11 0.17 -0.08 82 83 84 A A A Frequencies -- 1142.7552 1149.6764 1150.7620 Red. masses -- 2.3849 3.8928 3.1020 Frc consts -- 1.8350 3.0315 2.4202 IR Inten -- 79.2623 244.1727 34.9094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.02 0.01 0.07 -0.01 -0.04 0.00 0.01 2 8 0.03 0.00 0.02 0.00 -0.04 -0.02 0.03 0.02 0.01 3 6 0.11 -0.08 -0.03 -0.02 -0.07 0.05 0.06 -0.07 -0.07 4 8 0.00 0.02 0.01 0.01 0.01 0.00 0.00 0.02 0.01 5 6 0.02 -0.05 -0.01 0.18 0.27 0.02 -0.07 0.11 -0.01 6 8 0.02 0.02 0.01 -0.14 -0.16 -0.06 -0.02 -0.10 0.01 7 6 0.01 0.11 -0.10 -0.04 0.03 0.03 0.16 0.12 0.15 8 8 -0.01 -0.02 0.02 -0.05 -0.03 -0.06 -0.05 -0.10 -0.08 9 6 -0.12 -0.02 0.15 0.06 -0.03 -0.01 -0.11 -0.04 -0.08 10 8 0.09 -0.02 -0.07 -0.03 0.03 -0.01 0.04 0.00 0.04 11 6 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 12 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 -0.02 13 6 -0.02 -0.01 0.02 0.03 0.02 -0.03 -0.05 -0.02 0.04 14 6 0.00 0.01 0.03 0.10 -0.07 0.10 -0.06 0.04 -0.08 15 6 -0.01 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.00 0.05 16 6 -0.01 0.00 -0.01 -0.02 0.06 -0.05 0.06 0.00 0.03 17 1 -0.15 -0.04 0.29 0.10 0.09 0.17 -0.12 -0.06 0.08 18 1 -0.01 -0.20 -0.16 0.13 -0.07 -0.11 -0.07 -0.08 -0.02 19 1 0.28 -0.28 -0.03 0.52 0.17 -0.08 -0.12 0.22 -0.02 20 1 -0.18 0.35 -0.31 0.01 -0.02 0.07 0.26 0.13 0.20 21 1 -0.25 -0.27 0.18 -0.01 -0.12 0.04 -0.24 0.26 0.23 22 1 -0.24 0.00 0.14 0.05 0.03 -0.06 0.24 -0.24 0.05 23 1 0.02 -0.04 0.03 -0.02 0.09 -0.04 0.02 -0.09 0.04 24 1 -0.05 0.03 0.01 0.06 -0.01 -0.03 -0.07 0.01 0.03 25 1 -0.01 0.03 0.03 0.06 -0.08 0.01 -0.05 0.08 0.01 26 1 -0.04 -0.03 -0.05 0.07 0.05 0.06 -0.08 -0.06 -0.08 27 1 0.01 0.02 0.04 -0.03 -0.03 -0.08 0.02 0.04 0.10 28 1 -0.03 0.00 0.03 0.06 0.02 -0.02 -0.07 -0.02 0.04 29 1 0.06 0.02 0.00 0.20 0.03 -0.10 -0.13 -0.06 -0.04 30 1 -0.05 -0.01 0.05 -0.07 -0.12 0.07 0.17 0.04 -0.17 31 1 0.07 0.01 -0.02 0.01 -0.10 0.13 -0.21 0.02 0.01 32 1 0.02 0.00 0.00 0.03 0.18 0.24 -0.10 -0.04 -0.05 33 1 0.01 -0.01 0.01 0.09 -0.16 0.04 -0.06 -0.03 -0.16 34 1 0.01 -0.05 -0.05 0.00 -0.21 -0.08 -0.06 0.18 0.19 35 8 0.00 0.03 0.03 0.01 0.03 0.03 0.00 0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 0.03 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 39 6 -0.03 -0.03 -0.01 -0.05 -0.09 0.02 0.01 0.01 -0.03 40 8 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.01 41 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.02 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 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 1 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.05 -0.02 -0.03 -0.07 -0.02 -0.07 0.02 0.01 0.02 85 86 87 A A A Frequencies -- 1182.2812 1186.3600 1197.4898 Red. masses -- 3.0777 1.1272 2.2394 Frc consts -- 2.5347 0.9348 1.8920 IR Inten -- 72.0495 1.3942 50.7136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.01 2 8 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.20 -0.07 -0.02 0.01 0.00 0.00 -0.01 0.07 0.04 4 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 5 6 0.02 0.00 0.02 0.00 0.00 0.00 -0.08 -0.02 -0.02 6 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.05 0.01 7 6 -0.06 -0.09 -0.01 0.00 0.00 0.00 0.06 0.04 0.05 8 8 0.02 0.04 0.02 0.00 0.00 0.00 -0.04 -0.01 -0.07 9 6 0.12 0.03 -0.08 0.00 0.00 0.00 -0.05 -0.02 -0.03 10 8 -0.15 0.05 0.01 0.00 0.00 0.00 0.03 -0.01 0.02 11 6 0.06 0.01 -0.06 0.00 0.00 0.00 0.03 0.01 -0.02 12 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.03 0.01 -0.02 13 6 -0.15 -0.02 0.13 0.00 0.00 0.00 -0.06 -0.01 0.04 14 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.15 -0.09 0.08 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.04 17 1 -0.24 -0.13 0.16 -0.01 0.00 0.01 -0.16 -0.13 -0.12 18 1 -0.24 -0.26 -0.09 -0.01 -0.01 0.00 0.02 0.09 0.05 19 1 0.09 0.02 -0.01 0.00 0.00 0.00 -0.16 -0.38 0.10 20 1 -0.01 -0.23 0.07 0.00 -0.01 0.00 0.20 0.00 0.16 21 1 0.16 0.05 -0.13 0.01 0.00 0.00 -0.13 0.09 0.12 22 1 -0.05 0.05 -0.05 0.00 0.00 0.00 0.14 -0.06 -0.02 23 1 0.09 -0.27 0.13 0.00 -0.01 0.00 0.02 -0.11 0.04 24 1 -0.20 0.02 0.09 -0.01 0.00 0.00 -0.07 -0.03 0.05 25 1 -0.12 0.21 0.05 0.00 0.01 0.00 -0.06 0.09 0.00 26 1 -0.21 -0.14 -0.22 -0.01 0.00 -0.01 -0.07 -0.06 -0.07 27 1 0.02 0.14 0.23 0.00 0.00 0.01 0.02 0.05 0.11 28 1 -0.18 -0.03 0.16 -0.01 0.00 0.00 -0.07 -0.01 0.06 29 1 0.00 0.01 0.01 0.00 0.00 0.00 0.21 0.06 -0.04 30 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.20 -0.14 0.19 31 1 0.02 0.00 0.00 0.00 0.00 0.00 0.10 -0.12 0.13 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.16 0.20 33 1 0.00 0.01 0.02 0.00 0.00 0.00 0.12 -0.04 0.21 34 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.25 -0.21 35 8 0.01 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.02 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 -0.02 38 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.04 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 40 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 41 1 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 0.04 0.02 0.00 0.00 0.00 46 1 0.00 0.00 0.02 0.13 0.04 -0.12 0.00 0.00 0.01 47 6 0.00 0.00 0.00 0.04 0.01 -0.03 0.00 0.00 0.00 48 1 0.01 -0.01 0.00 -0.10 0.11 0.04 -0.01 0.01 0.00 49 6 0.00 0.01 0.00 -0.01 -0.07 0.02 0.00 0.00 0.00 50 1 0.03 -0.04 -0.02 -0.31 0.37 0.15 0.00 0.00 0.00 51 1 -0.02 -0.01 0.02 0.36 0.10 -0.29 0.02 0.00 -0.01 52 1 0.01 0.06 -0.02 -0.10 -0.62 0.22 0.00 0.00 0.00 53 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1212.4290 1214.2343 1238.2952 Red. masses -- 1.3730 1.7734 2.4814 Frc consts -- 1.1891 1.5405 2.2418 IR Inten -- 96.1356 55.3128 67.2101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.04 -0.02 0.00 -0.01 0.02 2 8 0.01 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.01 3 6 0.02 -0.07 -0.05 -0.03 0.11 0.09 0.02 -0.03 -0.04 4 8 0.00 0.02 0.03 0.00 -0.04 -0.05 -0.01 -0.02 0.03 5 6 -0.03 -0.02 0.00 0.05 0.03 0.00 -0.01 0.00 0.00 6 8 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 8 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.00 0.00 10 8 -0.02 0.01 0.01 0.04 -0.02 -0.02 0.00 0.00 0.00 11 6 -0.02 0.00 0.01 0.03 0.01 -0.02 0.01 -0.05 0.01 12 6 -0.02 0.00 0.01 0.04 0.01 -0.02 0.02 -0.08 0.02 13 6 0.05 -0.02 -0.01 -0.07 0.00 0.03 -0.06 0.19 -0.06 14 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.01 0.01 -0.01 15 6 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 16 6 -0.02 0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 17 1 0.16 0.13 0.12 -0.27 -0.21 -0.19 -0.18 -0.11 -0.06 18 1 -0.11 -0.14 -0.04 0.17 0.23 0.07 0.11 0.11 0.04 19 1 -0.10 -0.12 0.05 0.15 0.18 -0.07 -0.01 -0.03 0.01 20 1 0.04 -0.03 0.04 -0.07 0.05 -0.07 0.02 -0.02 0.02 21 1 0.01 0.05 -0.01 -0.02 -0.07 0.03 0.03 0.02 -0.03 22 1 0.04 -0.01 -0.01 -0.06 0.02 0.02 -0.02 -0.02 0.02 23 1 -0.02 0.08 -0.03 0.02 -0.12 0.04 0.08 -0.08 0.09 24 1 0.03 0.03 -0.03 -0.06 -0.04 0.05 0.05 -0.07 0.00 25 1 0.02 -0.04 -0.01 -0.06 0.09 0.00 0.11 -0.13 0.10 26 1 0.04 0.02 0.05 -0.07 -0.05 -0.07 0.00 0.16 -0.12 27 1 0.00 -0.04 -0.06 0.02 0.06 0.11 -0.15 0.09 -0.05 28 1 0.02 -0.01 -0.07 -0.07 -0.01 0.07 0.18 0.12 0.24 29 1 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.01 0.00 0.01 30 1 -0.04 -0.03 0.03 0.05 0.04 -0.05 -0.01 0.00 0.01 31 1 0.01 -0.02 0.03 -0.01 0.03 -0.04 -0.01 0.00 0.00 32 1 0.03 0.02 0.03 -0.04 -0.04 -0.05 0.02 0.00 0.00 33 1 0.02 0.01 0.05 -0.03 -0.01 -0.07 0.00 0.02 0.02 34 1 0.01 -0.04 -0.04 -0.02 0.06 0.06 0.01 0.01 -0.01 35 8 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 36 6 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.09 0.01 37 1 0.05 -0.01 -0.02 0.08 0.00 -0.05 -0.33 0.07 0.22 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.02 39 6 0.01 0.02 -0.03 -0.03 -0.04 0.05 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 41 1 0.02 0.00 -0.04 -0.01 0.00 -0.02 -0.13 -0.03 0.12 42 6 -0.03 0.01 0.02 -0.03 0.01 0.02 0.18 -0.01 -0.13 43 6 0.04 0.01 -0.03 0.03 0.01 -0.03 0.02 -0.02 -0.01 44 6 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.05 -0.06 -0.03 45 6 -0.02 0.03 0.01 -0.01 0.03 0.00 -0.04 -0.03 0.04 46 1 0.36 0.10 -0.33 0.31 0.09 -0.25 -0.18 -0.09 0.18 47 6 -0.03 -0.02 0.02 -0.02 -0.02 0.02 -0.05 0.05 0.03 48 1 0.31 -0.35 -0.14 0.24 -0.28 -0.11 0.08 -0.07 -0.03 49 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 50 1 -0.22 0.28 0.11 -0.17 0.22 0.08 -0.26 0.22 0.14 51 1 -0.31 -0.09 0.26 -0.23 -0.07 0.19 -0.26 0.00 0.20 52 1 -0.01 0.04 0.00 0.00 0.03 0.00 -0.01 -0.08 0.03 53 1 0.01 0.04 -0.02 0.00 0.04 -0.03 -0.03 -0.05 0.07 91 92 93 A A A Frequencies -- 1244.0953 1248.3155 1252.9602 Red. masses -- 2.4730 1.7721 2.9220 Frc consts -- 2.2552 1.6270 2.7027 IR Inten -- 69.4210 167.2338 218.6493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.04 -0.03 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 0.06 -0.05 0.00 0.00 0.00 0.00 3 6 0.03 -0.04 -0.07 -0.14 0.02 0.06 -0.01 0.01 0.01 4 8 -0.01 -0.02 0.04 0.02 -0.02 -0.03 0.00 0.00 -0.01 5 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.02 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.01 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.05 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 10 8 -0.01 0.00 0.01 0.04 -0.01 -0.01 0.01 0.00 -0.01 11 6 0.00 -0.06 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 12 6 0.01 -0.09 0.03 0.05 -0.03 -0.01 0.00 0.01 -0.01 13 6 -0.04 0.22 -0.07 -0.12 0.08 0.00 0.00 -0.02 0.02 14 6 0.02 0.01 -0.01 -0.01 0.00 0.00 0.26 0.14 -0.21 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.04 16 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.10 -0.06 0.08 17 1 -0.24 -0.14 -0.08 0.50 0.32 0.12 0.04 0.03 0.01 18 1 0.18 0.16 0.06 -0.44 -0.44 -0.15 -0.04 -0.04 -0.01 19 1 -0.02 -0.04 0.01 -0.08 0.08 0.01 -0.04 0.13 -0.02 20 1 0.02 -0.03 0.02 -0.05 0.07 -0.05 -0.09 -0.05 -0.06 21 1 0.04 0.03 -0.04 -0.03 -0.04 0.03 0.01 -0.03 -0.01 22 1 -0.03 -0.03 0.03 0.07 0.04 -0.04 -0.06 -0.01 0.03 23 1 0.10 -0.06 0.10 0.03 -0.13 0.06 0.00 0.00 -0.01 24 1 0.07 -0.06 -0.02 -0.02 -0.10 0.06 -0.02 0.02 0.00 25 1 0.14 -0.17 0.12 0.01 0.01 0.03 -0.02 0.02 -0.01 26 1 0.01 0.21 -0.14 -0.04 0.02 -0.10 -0.01 -0.03 0.01 27 1 -0.21 0.11 -0.11 -0.06 0.11 0.09 0.02 -0.01 0.01 28 1 0.21 0.13 0.25 0.00 0.05 0.20 -0.03 -0.02 -0.03 29 1 -0.02 0.00 0.02 0.00 0.00 0.00 -0.27 0.00 0.19 30 1 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.17 0.02 0.21 31 1 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.21 -0.06 0.06 32 1 0.03 0.00 -0.01 -0.01 0.00 0.00 0.31 -0.10 -0.14 33 1 0.00 0.03 0.03 0.00 -0.01 -0.01 -0.05 0.42 0.33 34 1 0.01 0.01 -0.03 -0.01 0.00 0.02 0.16 0.21 -0.25 35 8 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 36 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 37 1 0.32 -0.05 -0.16 0.05 0.00 -0.02 -0.01 0.00 0.00 38 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 -0.01 0.03 0.04 -0.01 -0.02 -0.01 0.00 40 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 0.12 0.02 -0.09 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 -0.14 0.00 0.11 -0.01 0.00 0.01 0.00 0.00 0.00 43 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.04 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.21 0.09 -0.17 0.02 0.01 -0.03 -0.01 0.00 0.01 47 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.03 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.18 -0.15 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.18 -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.08 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.02 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1278.6460 1284.6081 1307.4490 Red. masses -- 2.7396 2.3713 1.5940 Frc consts -- 2.6390 2.3056 1.6054 IR Inten -- 196.4577 83.9284 13.8044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 -0.01 0.00 2 8 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 -0.02 3 6 0.02 0.03 -0.03 0.05 0.14 -0.09 -0.02 -0.02 -0.01 4 8 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 -0.01 -0.01 -0.02 5 6 0.02 -0.04 -0.01 0.01 0.01 0.00 0.00 -0.04 0.00 6 8 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 7 6 0.00 0.04 0.02 -0.01 0.07 -0.02 0.02 -0.07 0.02 8 8 -0.01 -0.05 -0.04 0.00 -0.01 -0.01 0.00 0.02 0.01 9 6 0.00 -0.02 0.00 -0.02 -0.03 0.04 -0.01 0.04 -0.05 10 8 0.00 0.00 0.01 0.00 -0.02 -0.01 0.02 0.00 0.04 11 6 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 -0.02 -0.03 -0.05 12 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.02 13 6 0.03 0.02 0.04 0.12 0.09 0.15 0.07 0.06 0.13 14 6 0.02 0.26 0.22 -0.01 -0.06 -0.04 0.01 -0.02 0.01 15 6 -0.01 -0.09 -0.08 0.00 0.02 0.02 0.00 0.01 0.00 16 6 -0.01 -0.04 -0.03 0.01 0.01 0.00 -0.01 0.00 0.00 17 1 0.04 0.02 -0.01 0.17 0.10 -0.04 0.00 -0.01 -0.04 18 1 -0.12 -0.06 0.01 -0.40 -0.22 0.03 0.07 0.04 0.00 19 1 -0.20 0.19 0.00 0.12 -0.05 -0.02 0.10 0.28 -0.11 20 1 0.05 -0.16 0.11 0.25 0.03 0.19 -0.35 0.08 -0.29 21 1 0.05 0.05 -0.03 0.28 0.10 -0.25 -0.38 -0.10 0.32 22 1 0.03 -0.01 -0.02 -0.23 -0.10 0.15 0.36 0.12 -0.21 23 1 0.04 0.03 0.02 0.15 0.08 0.08 0.13 0.07 0.07 24 1 -0.02 0.07 -0.03 -0.08 0.23 -0.10 -0.07 0.15 -0.06 25 1 0.00 0.00 0.04 0.02 -0.01 0.17 -0.01 0.02 0.16 26 1 -0.03 0.00 -0.03 -0.11 0.01 -0.13 -0.12 -0.01 -0.13 27 1 -0.02 -0.01 -0.06 -0.09 -0.02 -0.20 -0.07 0.00 -0.15 28 1 -0.01 -0.02 -0.04 -0.03 -0.07 -0.14 -0.06 -0.07 -0.11 29 1 0.08 0.12 0.28 -0.01 -0.03 -0.07 0.01 0.00 -0.01 30 1 -0.12 0.26 0.09 0.03 -0.06 -0.02 -0.01 -0.02 0.00 31 1 0.34 0.10 -0.22 -0.07 -0.02 0.04 0.01 -0.02 0.02 32 1 0.06 -0.16 -0.29 -0.03 0.04 0.07 0.01 0.02 0.03 33 1 -0.05 -0.21 -0.18 0.02 0.04 0.04 0.02 0.00 0.03 34 1 0.13 -0.21 -0.25 -0.04 0.04 0.07 -0.01 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 0.01 36 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 37 1 -0.02 -0.01 0.02 -0.02 -0.01 0.04 -0.04 -0.01 0.04 38 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 39 6 -0.02 -0.02 0.00 -0.07 -0.06 0.10 0.03 -0.01 -0.02 40 8 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 41 1 0.02 0.00 -0.01 0.02 0.01 -0.02 0.03 0.01 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 51 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1319.0632 1324.4804 1331.5398 Red. masses -- 1.6570 1.6577 2.0049 Frc consts -- 1.6986 1.7134 2.0943 IR Inten -- 11.5053 17.7139 29.6980 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 0.04 0.01 0.02 2 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.03 3 6 -0.01 -0.01 0.00 0.04 0.01 -0.02 0.07 0.13 -0.11 4 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 0.03 5 6 -0.05 0.06 -0.01 0.09 -0.13 0.03 -0.07 0.00 0.00 6 8 0.01 -0.01 0.01 -0.03 0.03 -0.03 0.00 0.00 -0.01 7 6 0.02 -0.03 -0.01 -0.04 0.06 0.02 0.05 -0.06 0.02 8 8 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 9 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.02 0.03 -0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 11 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.04 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 13 6 0.02 0.01 0.03 0.00 -0.01 -0.04 -0.02 -0.04 -0.13 14 6 -0.01 0.03 0.00 0.03 -0.06 0.01 0.02 0.01 0.02 15 6 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 16 6 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 17 1 0.06 0.04 -0.01 -0.06 -0.04 0.02 -0.09 -0.07 0.01 18 1 0.07 0.03 0.00 -0.07 -0.02 0.01 -0.48 -0.20 0.07 19 1 0.15 -0.30 0.01 -0.30 0.72 -0.06 0.49 0.13 -0.22 20 1 -0.07 -0.12 -0.06 0.13 0.29 0.10 -0.26 -0.02 -0.23 21 1 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.12 0.03 0.08 22 1 0.00 -0.02 0.02 0.02 0.05 -0.06 0.15 0.02 -0.06 23 1 0.03 0.02 0.01 -0.03 0.00 -0.02 -0.11 -0.04 -0.05 24 1 -0.01 0.04 -0.02 0.03 -0.03 0.00 0.09 -0.09 0.02 25 1 0.00 0.01 0.04 0.01 -0.02 -0.03 0.02 -0.05 -0.16 26 1 -0.01 -0.02 -0.01 0.04 0.00 0.04 0.13 0.05 0.12 27 1 -0.02 0.00 -0.05 0.02 -0.01 0.02 0.06 -0.03 0.12 28 1 -0.03 -0.02 -0.02 0.02 0.02 0.02 0.11 0.09 0.08 29 1 -0.01 0.00 0.03 0.03 -0.01 -0.05 0.01 0.02 0.03 30 1 0.00 0.04 0.00 0.00 -0.08 -0.01 -0.02 0.01 0.01 31 1 0.00 0.01 -0.02 0.01 -0.03 0.05 0.01 -0.01 0.01 32 1 -0.01 -0.03 -0.04 0.02 0.05 0.08 0.02 0.00 0.00 33 1 -0.02 -0.01 -0.03 0.05 0.01 0.07 0.01 -0.01 0.01 34 1 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 -0.02 -0.02 35 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 36 6 0.00 0.13 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 37 1 0.52 0.19 -0.36 0.22 0.09 -0.17 -0.03 0.00 0.01 38 6 -0.02 -0.11 0.02 -0.01 -0.05 0.01 0.00 0.01 0.00 39 6 0.01 0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.06 0.09 40 8 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 41 1 -0.38 -0.12 0.26 -0.17 -0.06 0.12 0.00 0.01 0.00 42 6 0.01 -0.10 0.01 0.01 -0.05 0.01 0.00 -0.02 0.00 43 6 0.02 0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 44 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 45 6 -0.03 0.04 0.02 -0.02 0.02 0.01 -0.01 0.01 0.00 46 1 0.07 0.04 -0.06 0.03 0.02 -0.03 0.01 0.00 -0.02 47 6 0.03 0.03 -0.03 0.01 0.01 -0.01 0.01 0.01 -0.01 48 1 -0.10 0.13 0.04 -0.05 0.07 0.02 -0.02 0.03 0.01 49 6 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 50 1 0.08 -0.10 -0.04 0.05 -0.05 -0.02 0.02 -0.02 -0.01 51 1 -0.17 -0.02 0.13 -0.09 -0.01 0.07 -0.03 0.00 0.02 52 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 0.02 -0.03 0.02 0.04 0.00 0.04 -0.02 -0.01 -0.02 100 101 102 A A A Frequencies -- 1346.9304 1352.9861 1371.0960 Red. masses -- 3.2723 1.4773 1.3538 Frc consts -- 3.4978 1.5933 1.4995 IR Inten -- 27.5646 23.6658 8.1948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 0.02 0.02 -0.04 -0.01 -0.01 0.01 4 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 0.08 0.03 -0.02 0.00 0.00 0.00 6 8 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.02 -0.01 0.02 -0.09 0.04 -0.08 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.01 14 6 0.01 0.00 0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.03 0.02 0.00 -0.11 -0.08 0.02 -0.01 -0.01 0.00 18 1 -0.01 -0.01 0.00 -0.19 -0.07 0.02 0.01 0.01 0.00 19 1 0.09 0.09 -0.06 -0.27 -0.31 0.18 0.00 0.01 0.00 20 1 -0.06 0.04 -0.06 0.21 -0.17 0.20 -0.01 0.01 -0.01 21 1 0.07 0.06 -0.06 -0.34 -0.25 0.31 0.02 0.01 -0.01 22 1 -0.07 -0.03 0.06 0.40 0.18 -0.30 -0.02 -0.01 0.02 23 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 24 1 0.01 0.00 0.00 0.03 0.00 -0.01 -0.01 0.00 0.00 25 1 0.01 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.01 0.01 26 1 0.02 0.00 0.02 0.02 0.02 0.02 -0.02 0.00 -0.02 27 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 29 1 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 31 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.00 0.00 0.00 32 1 0.00 0.01 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 33 1 0.01 -0.01 0.01 -0.02 0.05 -0.02 0.00 -0.01 0.00 34 1 0.00 -0.01 0.00 -0.01 0.05 0.03 0.00 0.00 -0.01 35 8 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 36 6 0.05 0.02 -0.03 0.00 0.00 0.00 -0.03 -0.01 0.02 37 1 0.55 0.08 -0.36 0.06 0.01 -0.04 -0.22 -0.03 0.15 38 6 -0.04 -0.06 0.03 0.00 -0.01 0.00 0.02 0.03 -0.02 39 6 0.01 -0.01 0.00 -0.06 0.01 0.03 0.01 0.00 0.00 40 8 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 41 1 -0.21 -0.07 0.15 -0.02 -0.01 0.00 0.08 0.04 -0.05 42 6 -0.01 0.22 -0.04 0.00 0.01 0.00 0.01 -0.07 0.01 43 6 -0.14 -0.03 0.11 -0.02 0.00 0.01 -0.06 0.00 0.05 44 6 0.09 -0.10 -0.04 0.01 -0.01 -0.01 0.07 -0.06 -0.04 45 6 0.11 -0.12 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 46 1 0.07 0.03 -0.06 0.03 0.01 -0.03 0.39 0.12 -0.34 47 6 -0.13 -0.06 0.11 -0.01 0.00 0.01 -0.01 0.02 0.00 48 1 0.02 -0.02 -0.01 -0.02 0.02 0.01 -0.34 0.41 0.15 49 6 0.03 0.15 -0.06 0.00 0.02 -0.01 0.01 0.08 -0.03 50 1 -0.10 0.13 0.05 0.00 0.00 0.00 0.16 -0.19 -0.08 51 1 0.26 0.04 -0.21 0.01 0.00 -0.01 -0.26 -0.05 0.21 52 1 -0.03 -0.21 0.07 0.00 -0.03 0.01 -0.05 -0.30 0.11 53 1 -0.07 -0.13 0.07 0.00 -0.01 0.01 0.03 0.02 -0.02 103 104 105 A A A Frequencies -- 1387.2896 1396.0651 1404.3709 Red. masses -- 1.3818 1.6627 1.4849 Frc consts -- 1.5669 1.9093 1.7255 IR Inten -- 19.4863 4.2096 53.6300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.02 -0.13 -0.06 0.04 -0.02 -0.01 0.01 2 8 0.01 -0.01 -0.01 0.03 -0.01 -0.03 0.00 0.00 0.00 3 6 0.02 0.01 0.00 0.09 0.09 -0.03 0.02 0.03 -0.01 4 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 5 6 -0.09 -0.03 0.06 0.04 0.00 -0.02 0.03 0.03 -0.02 6 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 -0.06 -0.01 -0.06 0.02 0.04 0.01 -0.01 -0.06 0.02 8 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.00 10 8 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 12 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 13 6 -0.02 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 0.03 0.00 -0.01 -0.01 0.01 0.02 -0.02 -0.06 15 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.07 -0.01 0.07 16 6 -0.01 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 0.10 17 1 0.23 0.16 -0.02 0.51 0.37 -0.06 0.09 0.06 -0.02 18 1 0.23 0.10 -0.01 0.42 0.18 0.00 0.05 0.02 0.00 19 1 0.54 0.14 -0.18 -0.21 -0.02 0.06 -0.14 -0.09 0.06 20 1 0.52 0.13 0.35 -0.26 -0.22 -0.14 0.04 0.31 -0.04 21 1 -0.14 -0.09 0.12 -0.04 0.02 0.04 -0.01 0.03 0.01 22 1 0.07 0.07 -0.07 0.06 0.01 -0.05 0.00 0.04 -0.02 23 1 0.00 -0.02 0.00 -0.03 -0.08 0.01 0.00 -0.03 0.02 24 1 -0.01 -0.02 0.01 -0.02 -0.06 0.03 0.00 -0.03 0.00 25 1 0.01 0.00 0.01 0.04 -0.02 -0.01 0.03 -0.02 0.01 26 1 0.03 0.00 0.01 0.13 0.02 0.08 0.04 0.01 0.03 27 1 -0.01 0.02 0.04 0.01 0.04 0.17 0.01 0.01 0.05 28 1 -0.01 0.01 0.04 0.01 0.07 0.13 0.01 0.03 0.03 29 1 0.04 -0.01 -0.01 -0.07 0.02 0.04 0.25 -0.09 -0.19 30 1 0.01 0.04 -0.03 -0.03 -0.03 0.06 0.15 0.02 -0.28 31 1 0.02 0.04 -0.04 -0.05 -0.06 0.04 0.21 0.18 -0.10 32 1 0.03 0.00 0.00 -0.03 0.02 0.07 0.06 -0.12 -0.38 33 1 0.00 0.01 0.01 0.03 0.06 0.04 -0.13 -0.30 -0.23 34 1 0.01 0.03 -0.02 -0.05 0.03 0.06 0.22 -0.24 -0.25 35 8 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 38 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.04 0.04 0.01 -0.05 -0.06 0.01 -0.02 -0.04 0.00 40 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.01 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 53 1 -0.02 -0.01 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 106 107 108 A A A Frequencies -- 1413.9757 1415.1359 1425.0331 Red. masses -- 1.3575 1.2834 1.4502 Frc consts -- 1.5991 1.5143 1.7351 IR Inten -- 50.7319 67.2159 19.6922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.04 -0.02 6 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 7 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.12 0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.04 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.07 -0.12 0.06 0.00 0.00 0.00 0.01 -0.02 0.00 12 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.03 -0.02 -0.05 13 6 -0.04 0.02 -0.04 0.00 0.00 0.00 0.01 0.01 0.02 14 6 0.00 -0.01 0.00 0.02 0.03 0.00 -0.01 0.04 0.02 15 6 0.00 0.00 0.00 -0.09 -0.04 0.06 0.03 -0.01 -0.02 16 6 0.00 0.01 0.01 0.00 -0.07 -0.06 0.01 -0.04 -0.03 17 1 0.06 0.04 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 1 0.04 0.04 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 19 1 -0.01 0.02 0.00 -0.04 -0.04 0.01 -0.09 -0.17 0.06 20 1 -0.02 -0.04 0.00 -0.07 -0.02 -0.05 0.19 0.61 -0.03 21 1 -0.02 -0.01 0.02 0.03 0.03 -0.03 0.16 0.20 -0.11 22 1 -0.03 -0.02 0.03 0.01 0.01 -0.01 0.14 0.24 -0.24 23 1 -0.07 0.42 -0.37 0.00 0.01 -0.01 0.04 0.13 -0.05 24 1 -0.12 0.48 -0.01 -0.01 0.02 0.00 -0.03 0.06 -0.01 25 1 -0.46 0.34 -0.15 -0.02 0.01 0.00 -0.10 0.09 0.06 26 1 -0.07 0.03 -0.07 0.00 0.00 0.00 0.19 0.08 0.10 27 1 -0.07 0.06 -0.09 0.00 0.00 0.00 0.02 0.03 0.24 28 1 -0.04 -0.07 -0.04 0.00 0.00 0.00 0.06 0.11 0.11 29 1 0.00 0.00 -0.01 0.47 -0.03 -0.09 -0.12 0.00 0.04 30 1 0.01 -0.01 -0.01 0.19 0.22 -0.39 -0.08 0.01 0.15 31 1 0.01 0.00 0.00 0.30 0.19 -0.13 -0.12 -0.02 -0.02 32 1 0.00 -0.01 -0.04 0.06 0.11 0.33 0.00 0.03 0.13 33 1 -0.01 -0.03 -0.02 0.08 0.25 0.18 0.02 0.11 0.05 34 1 0.02 -0.03 -0.02 -0.13 0.30 0.14 -0.05 0.13 0.06 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.06 -0.03 40 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1426.3397 1427.2360 1434.2428 Red. masses -- 1.5995 1.4439 4.4904 Frc consts -- 1.9173 1.7329 5.4423 IR Inten -- 38.2049 30.2449 130.3853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.03 0.02 -0.01 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 3 6 -0.01 -0.01 -0.03 -0.03 -0.03 0.02 0.05 -0.13 0.00 4 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 5 6 0.05 0.01 -0.03 -0.02 -0.02 0.02 0.06 -0.01 -0.06 6 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 7 6 -0.04 -0.07 0.05 0.01 0.07 -0.02 0.05 -0.03 0.02 8 8 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 6 0.06 0.11 -0.08 0.01 -0.02 0.00 -0.05 -0.06 0.05 10 8 0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 0.03 -0.01 11 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 12 6 -0.02 -0.01 -0.03 -0.07 -0.04 -0.12 -0.01 0.00 -0.01 13 6 0.01 0.00 0.01 0.04 0.01 0.06 0.00 0.00 0.01 14 6 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 0.00 0.01 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 16 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 0.02 0.01 17 1 0.01 0.01 0.02 -0.09 -0.07 0.01 -0.02 0.01 0.14 18 1 -0.01 0.01 0.01 -0.06 -0.02 0.00 0.17 0.13 0.00 19 1 -0.14 -0.03 0.04 0.09 0.08 -0.04 0.08 0.08 -0.09 20 1 0.07 0.30 0.05 -0.08 -0.35 0.02 -0.19 0.22 -0.24 21 1 -0.33 -0.27 0.22 0.01 -0.04 -0.01 0.29 0.27 -0.21 22 1 -0.41 -0.35 0.48 0.01 -0.05 0.03 0.24 0.25 -0.31 23 1 0.00 0.01 -0.01 0.09 0.18 -0.03 0.01 0.05 -0.02 24 1 -0.01 0.04 -0.01 -0.03 0.06 -0.02 -0.02 -0.02 0.02 25 1 -0.01 0.00 -0.02 -0.12 0.12 0.10 -0.02 0.03 0.05 26 1 0.12 0.05 0.07 0.43 0.15 0.24 0.05 0.01 0.03 27 1 0.01 0.02 0.15 0.05 0.05 0.52 0.00 0.01 0.06 28 1 0.04 0.07 0.07 0.14 0.24 0.24 0.00 0.02 0.03 29 1 -0.05 0.01 0.03 0.06 0.00 -0.02 -0.04 0.02 0.04 30 1 -0.03 0.01 0.06 0.04 -0.01 -0.07 -0.02 -0.03 0.04 31 1 -0.04 -0.02 0.00 0.06 0.01 0.01 -0.01 -0.04 0.04 32 1 -0.01 0.02 0.06 0.00 -0.02 -0.06 -0.02 -0.04 -0.11 33 1 0.03 0.05 0.04 -0.01 -0.05 -0.02 0.00 -0.07 -0.01 34 1 -0.04 0.04 0.05 0.03 -0.06 -0.03 0.01 -0.11 -0.02 35 8 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.11 -0.17 36 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 37 1 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 39 6 -0.04 0.05 0.05 0.02 0.02 -0.02 -0.14 0.33 0.26 40 8 0.02 -0.01 0.00 0.00 0.00 0.00 0.09 -0.07 0.03 41 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.01 -0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 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 -0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.01 112 113 114 A A A Frequencies -- 1455.7942 1471.6111 1471.7896 Red. masses -- 1.3679 1.0499 1.0497 Frc consts -- 1.7081 1.3396 1.3397 IR Inten -- 51.0904 0.3994 1.1744 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 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -0.03 0.00 0.03 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 17 1 -0.01 -0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 1 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 23 1 0.01 -0.01 0.02 -0.09 0.13 -0.19 -0.01 0.02 -0.02 24 1 0.03 0.01 -0.02 -0.32 -0.19 0.23 -0.04 -0.02 0.03 25 1 0.00 -0.01 -0.03 0.07 0.06 0.37 0.01 0.01 0.04 26 1 0.05 -0.01 0.04 -0.22 0.11 -0.23 -0.03 0.01 -0.02 27 1 -0.04 0.04 -0.01 0.30 -0.29 0.13 0.04 -0.04 0.01 28 1 -0.06 -0.01 0.03 0.44 0.13 -0.23 0.05 0.02 -0.02 29 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.24 -0.07 -0.14 30 1 0.00 0.00 0.00 0.02 -0.05 -0.02 -0.12 0.41 0.20 31 1 0.00 0.00 0.00 0.04 -0.02 0.03 -0.38 0.18 -0.24 32 1 0.02 0.01 0.01 0.01 0.01 0.03 -0.12 -0.09 -0.25 33 1 0.00 0.00 -0.01 -0.03 0.01 -0.04 0.23 -0.05 0.30 34 1 0.01 0.02 -0.01 0.03 0.04 -0.03 -0.21 -0.30 0.27 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.11 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.25 0.04 -0.20 0.04 0.01 -0.03 0.01 0.00 -0.01 38 6 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.42 -0.03 -0.34 0.03 0.00 -0.02 0.01 0.00 -0.01 42 6 0.04 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 43 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 46 1 -0.07 0.02 0.05 0.00 0.01 0.00 0.00 0.00 0.00 47 6 -0.04 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 48 1 -0.09 0.13 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 49 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.13 0.15 0.07 -0.02 0.02 0.01 0.00 0.00 0.00 51 1 0.03 0.05 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 52 1 0.01 0.14 -0.04 0.00 0.03 -0.01 0.00 0.00 0.00 53 1 0.24 0.58 -0.23 0.02 0.04 -0.02 0.01 0.02 -0.01 115 116 117 A A A Frequencies -- 1477.1689 1478.7715 1486.2984 Red. masses -- 1.0542 1.0542 1.0865 Frc consts -- 1.3553 1.3583 1.4141 IR Inten -- 2.7175 2.9260 11.8252 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 -0.01 -0.01 0.01 0.01 0.00 0.01 4 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.06 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 -0.01 0.00 14 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 0.00 0.03 18 1 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.03 0.01 19 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 20 1 -0.04 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.06 0.00 21 1 0.00 -0.02 -0.02 -0.01 0.09 0.06 0.13 -0.49 -0.44 22 1 0.02 -0.02 0.02 -0.08 0.06 -0.06 0.57 -0.30 0.23 23 1 -0.01 -0.01 0.00 -0.26 -0.27 -0.10 -0.03 0.00 -0.03 24 1 0.00 0.00 0.00 -0.14 0.23 0.03 -0.05 -0.02 0.03 25 1 0.00 0.00 0.00 0.14 -0.18 -0.24 0.02 -0.01 0.04 26 1 0.00 0.01 0.00 0.09 0.51 -0.21 0.05 0.11 -0.02 27 1 0.00 0.01 0.01 -0.17 0.23 0.28 -0.10 0.11 0.03 28 1 0.00 0.00 -0.01 0.06 -0.17 -0.36 -0.07 -0.08 -0.06 29 1 -0.10 -0.19 -0.34 0.01 0.00 0.01 -0.02 -0.01 -0.01 30 1 -0.10 -0.07 0.21 0.00 0.01 0.00 0.00 -0.03 0.00 31 1 -0.10 0.26 -0.26 0.00 0.00 0.00 0.02 0.00 0.00 32 1 0.55 0.08 0.06 -0.01 0.00 0.00 -0.04 -0.01 -0.01 33 1 0.06 -0.38 -0.02 0.00 0.01 0.00 0.01 0.03 0.02 34 1 0.03 0.40 -0.06 0.00 -0.01 0.00 -0.01 -0.04 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.00 0.01 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 -0.01 0.00 0.01 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 -0.01 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 -0.01 0.00 0.01 -0.01 0.00 51 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1490.4322 1494.5245 1496.1302 Red. masses -- 1.0828 1.5949 1.2858 Frc consts -- 1.4171 2.0989 1.6957 IR Inten -- 10.1137 12.4813 8.0205 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 0.01 -0.01 0.00 0.01 -0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 12 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.03 -0.01 0.02 13 6 0.00 0.00 0.00 0.01 -0.03 -0.04 0.01 -0.04 -0.04 14 6 -0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 18 1 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.04 0.02 0.02 19 1 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 21 1 0.01 -0.03 -0.03 -0.03 0.07 0.08 -0.03 0.06 0.08 22 1 0.03 -0.02 0.02 -0.10 0.04 -0.02 -0.10 0.03 -0.02 23 1 0.01 0.02 0.00 0.09 0.21 -0.03 0.11 0.24 -0.04 24 1 -0.01 -0.02 0.01 -0.08 -0.28 0.11 -0.10 -0.33 0.13 25 1 0.00 0.01 0.03 0.00 0.11 0.35 0.00 0.12 0.41 26 1 0.01 0.01 0.00 0.11 0.13 0.02 0.15 0.18 0.03 27 1 -0.02 0.02 0.00 -0.20 0.21 -0.01 -0.29 0.31 -0.02 28 1 -0.02 -0.02 0.00 -0.18 -0.15 -0.06 -0.28 -0.22 -0.08 29 1 0.34 0.21 0.32 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 30 1 -0.02 0.52 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 31 1 -0.36 -0.22 0.14 0.02 0.00 0.00 0.02 0.01 0.00 32 1 0.20 0.07 0.13 0.01 0.00 -0.01 0.00 0.00 -0.01 33 1 -0.14 -0.12 -0.22 0.01 -0.01 0.01 0.01 0.00 0.02 34 1 0.16 0.23 -0.20 -0.01 0.00 0.01 -0.01 -0.01 0.02 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 37 1 0.00 0.00 0.00 0.12 0.01 -0.08 -0.08 -0.01 0.07 38 6 0.00 0.00 0.00 -0.03 -0.02 0.02 0.02 0.02 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 0.00 0.01 0.18 -0.02 -0.14 -0.13 0.02 0.10 42 6 0.00 0.00 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.03 43 6 0.00 0.00 0.00 0.03 -0.06 -0.01 -0.02 0.04 0.01 44 6 0.00 0.00 0.00 -0.06 0.00 0.05 0.04 0.00 -0.03 45 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.05 -0.02 -0.03 46 1 0.00 0.00 0.00 -0.05 -0.10 0.06 0.02 0.06 -0.04 47 6 0.00 0.00 0.00 0.06 -0.04 -0.04 -0.04 0.03 0.02 48 1 0.00 0.00 0.00 0.06 -0.16 -0.01 -0.04 0.10 0.01 49 6 0.00 0.00 0.00 0.02 0.08 -0.03 -0.01 -0.05 0.02 50 1 0.00 0.00 0.00 0.16 -0.26 -0.06 -0.10 0.16 0.04 51 1 0.00 0.00 0.00 -0.13 -0.11 0.13 0.08 0.07 -0.08 52 1 0.00 0.00 0.00 -0.05 -0.38 0.12 0.03 0.24 -0.08 53 1 0.00 -0.01 0.01 0.05 0.20 -0.07 -0.03 -0.14 0.05 121 122 123 A A A Frequencies -- 1499.6413 1501.4062 1518.1297 Red. masses -- 1.0540 1.0708 1.0852 Frc consts -- 1.3966 1.4222 1.4736 IR Inten -- 11.8525 12.3181 6.1475 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.03 -0.07 2 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 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 0.01 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 -0.04 -0.01 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.02 0.00 0.01 14 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.02 -0.01 0.05 -0.19 0.16 -0.06 0.66 18 1 -0.01 0.02 0.01 0.09 -0.15 -0.09 -0.24 0.54 0.30 19 1 0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.03 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 22 1 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.00 0.00 23 1 -0.03 -0.01 -0.03 0.38 0.14 0.32 0.13 0.03 0.12 24 1 -0.04 0.00 0.02 0.45 -0.11 -0.24 0.16 -0.05 -0.08 25 1 0.02 -0.01 0.02 -0.23 0.17 -0.09 -0.06 0.04 -0.03 26 1 0.01 -0.02 0.02 -0.09 0.27 -0.21 -0.05 0.03 -0.06 27 1 -0.01 0.01 -0.02 0.06 -0.01 0.18 0.04 -0.03 0.03 28 1 -0.02 0.00 0.02 0.20 -0.04 -0.28 0.07 0.01 -0.05 29 1 0.04 -0.16 -0.29 0.00 -0.01 -0.03 0.00 0.00 0.00 30 1 -0.12 0.07 0.21 -0.01 0.01 0.02 0.00 0.00 0.00 31 1 -0.17 0.24 -0.25 -0.02 0.02 -0.02 0.00 0.00 0.00 32 1 -0.36 0.05 0.26 -0.03 0.00 0.02 0.00 0.00 0.00 33 1 -0.30 0.38 -0.31 -0.03 0.03 -0.03 0.00 0.00 0.00 34 1 0.23 -0.06 -0.28 0.02 -0.01 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -0.01 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 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 -0.01 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 0.01 0.00 0.00 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 1541.8110 1634.1361 1659.1796 Red. masses -- 2.2477 3.7564 5.0819 Frc consts -- 3.1481 5.9102 8.2426 IR Inten -- 9.8942 190.7168 73.2240 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 0.01 0.01 0.01 0.00 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.02 0.00 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 28 1 0.01 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 34 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 36 6 0.00 -0.04 0.00 0.23 0.08 -0.16 -0.18 -0.10 0.13 37 1 0.10 -0.04 -0.06 -0.24 0.05 0.19 0.34 -0.06 -0.25 38 6 0.03 0.03 -0.02 -0.18 -0.12 0.14 0.12 0.09 -0.10 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 40 8 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 0.02 41 1 -0.08 0.03 0.07 0.41 -0.15 -0.30 -0.22 0.12 0.17 42 6 -0.11 0.08 0.06 -0.05 0.10 0.01 0.07 0.25 -0.11 43 6 0.08 0.05 -0.08 -0.08 -0.04 0.07 -0.06 -0.13 0.08 44 6 0.02 -0.11 0.01 0.02 -0.09 0.01 0.05 -0.18 0.00 45 6 0.05 -0.13 -0.01 0.04 0.06 -0.05 -0.05 0.19 -0.01 46 1 -0.39 -0.06 0.32 0.12 0.02 -0.10 0.16 -0.09 -0.11 47 6 0.12 0.05 -0.10 0.07 0.09 -0.08 0.04 0.13 -0.06 48 1 -0.28 0.21 0.15 -0.19 0.15 0.09 -0.16 0.05 0.11 49 6 -0.08 0.06 0.04 -0.05 -0.16 0.08 -0.02 -0.26 0.08 50 1 -0.28 0.25 0.15 0.03 0.09 -0.05 0.19 -0.07 -0.12 51 1 -0.38 -0.08 0.31 -0.13 0.05 0.09 -0.12 0.11 0.07 52 1 -0.11 -0.06 0.10 0.01 0.27 -0.07 0.07 0.31 -0.13 53 1 -0.03 -0.13 0.03 -0.04 0.39 -0.07 0.02 -0.26 0.03 127 128 129 A A A Frequencies -- 1674.9944 3032.4403 3056.9683 Red. masses -- 5.6626 1.0831 1.0357 Frc consts -- 9.3604 5.8680 5.7024 IR Inten -- 44.0998 49.9593 17.8796 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 0.05 -0.02 -0.06 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 -0.01 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.59 0.20 0.76 0.05 -0.01 -0.06 21 1 0.00 0.00 0.00 0.04 -0.01 0.03 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 -0.02 -0.10 -0.10 0.00 0.02 0.02 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 -0.01 0.04 -0.02 -0.07 0.46 -0.23 30 1 0.00 0.00 0.00 0.03 0.00 0.02 0.45 0.01 0.29 31 1 0.00 0.00 0.00 0.01 -0.05 -0.05 0.03 -0.37 -0.36 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.22 0.10 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.04 -0.10 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.01 -0.15 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.06 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.07 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.18 0.06 0.12 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.25 -0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.22 -0.17 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.20 0.14 0.12 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.28 -0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.23 0.02 0.17 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.21 0.35 0.07 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 0.13 -0.27 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.20 0.15 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.12 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3062.0744 3064.7521 3073.9308 Red. masses -- 1.0360 1.0364 1.0368 Frc consts -- 5.7234 5.7352 5.7719 IR Inten -- 35.1499 16.4100 13.3062 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 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 0.04 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 0.00 18 1 0.00 0.00 0.00 0.01 -0.02 0.04 -0.01 0.02 -0.03 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.02 22 1 0.00 0.02 0.02 0.00 0.01 0.01 0.01 0.05 0.05 23 1 0.00 0.00 0.00 -0.40 0.21 0.41 0.09 -0.05 -0.09 24 1 0.00 0.00 0.00 -0.22 -0.12 -0.39 0.05 0.02 0.09 25 1 0.00 0.00 0.00 0.41 0.42 -0.12 -0.09 -0.09 0.02 26 1 0.00 0.00 0.00 0.08 -0.05 -0.09 0.37 -0.23 -0.40 27 1 0.00 0.00 0.00 -0.09 -0.09 0.03 -0.41 -0.40 0.14 28 1 0.00 0.00 0.00 -0.04 0.09 -0.04 -0.22 0.41 -0.19 29 1 -0.03 0.20 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.20 0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.02 -0.17 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.05 0.50 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.10 0.23 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.47 -0.02 0.34 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3074.7314 3083.9119 3122.1061 Red. masses -- 1.0654 1.0631 1.0861 Frc consts -- 5.9344 5.9569 6.2375 IR Inten -- 77.7852 41.5935 24.1479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.08 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.22 0.36 0.05 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.23 -0.39 0.77 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.30 0.24 0.92 20 1 -0.09 0.03 0.12 0.00 0.00 0.00 -0.04 0.01 0.04 21 1 -0.28 0.10 -0.24 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 0.14 0.63 0.63 0.00 0.01 0.01 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 24 1 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.03 -0.03 0.01 0.00 0.00 0.00 26 1 -0.03 0.02 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 27 1 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 28 1 0.02 -0.04 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 30 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 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 0.03 -0.02 -0.03 136 137 138 A A A Frequencies -- 3139.1876 3142.5497 3144.5862 Red. masses -- 1.1031 1.1034 1.1034 Frc consts -- 6.4045 6.4200 6.4282 IR Inten -- 1.8418 40.7832 15.1119 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 -0.07 -0.02 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.04 -0.03 -0.02 -0.08 -0.05 0.00 0.00 0.00 16 6 0.04 -0.04 0.04 0.01 -0.01 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 -0.25 -0.46 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.47 -0.12 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.08 0.13 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.13 0.04 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.05 -0.41 0.21 -0.06 0.37 -0.21 0.00 0.00 0.00 30 1 0.31 0.01 0.19 0.32 -0.01 0.20 0.00 0.00 0.00 31 1 0.00 -0.05 -0.06 -0.06 0.57 0.56 0.00 0.00 0.00 32 1 -0.04 0.53 -0.22 -0.01 0.10 -0.04 0.00 0.00 0.00 33 1 -0.01 -0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 34 1 -0.45 0.01 -0.32 -0.09 0.00 -0.06 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3145.5512 3149.1791 3156.1304 Red. masses -- 1.1029 1.1016 1.1028 Frc consts -- 6.4295 6.4370 6.4722 IR Inten -- 55.2282 23.8238 29.3755 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 -0.06 0.00 -0.07 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 0.00 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.00 -0.01 0.67 -0.27 0.57 -0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.05 0.27 0.25 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.13 -0.07 -0.13 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 25 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.12 0.13 -0.03 26 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.41 -0.27 -0.46 27 1 0.00 0.00 0.00 0.01 0.01 0.00 0.47 0.46 -0.14 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 29 1 0.06 -0.47 0.23 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.52 0.02 0.33 0.01 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.08 0.07 0.00 0.01 0.01 0.00 0.00 0.00 32 1 0.03 -0.38 0.16 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.32 -0.01 0.23 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 3161.2736 3165.4154 3166.3711 Red. masses -- 1.1046 1.1027 1.1028 Frc consts -- 6.5037 6.5099 6.5145 IR Inten -- 13.3548 17.6843 31.9054 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.06 -0.02 -0.02 -0.04 12 6 0.00 0.00 0.00 -0.02 0.05 -0.01 0.02 -0.07 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.47 0.75 0.14 0.07 -0.11 -0.02 0.03 -0.05 -0.01 18 1 -0.09 0.17 -0.35 0.02 -0.03 0.06 0.01 -0.01 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.01 0.03 -0.16 0.08 0.15 -0.10 0.05 0.09 24 1 0.07 0.03 0.12 0.35 0.17 0.62 0.22 0.11 0.39 25 1 0.05 0.05 -0.02 0.21 0.22 -0.07 0.14 0.14 -0.05 26 1 0.02 -0.01 -0.02 0.12 -0.07 -0.14 -0.19 0.11 0.21 27 1 0.01 0.01 0.00 -0.13 -0.12 0.04 0.23 0.21 -0.07 28 1 0.01 -0.01 0.01 0.20 -0.37 0.17 -0.32 0.59 -0.28 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.03 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 -0.01 0.00 0.01 0.01 -0.01 -0.01 145 146 147 A A A Frequencies -- 3170.1529 3184.5925 3190.3752 Red. masses -- 1.1037 1.0589 1.0883 Frc consts -- 6.5354 6.3273 6.5267 IR Inten -- 8.8928 12.8163 1.1111 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 -0.08 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 0.31 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.71 0.19 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.26 -0.02 0.19 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 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 38 6 0.00 0.00 0.00 -0.04 -0.04 0.04 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.04 0.72 -0.05 0.00 -0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 44 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 46 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.21 0.74 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 48 1 0.00 0.00 0.00 -0.05 -0.07 0.06 -0.05 -0.07 0.06 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.31 0.26 51 1 0.00 0.00 0.00 -0.01 0.04 0.00 -0.06 0.21 0.00 52 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.27 -0.11 -0.18 53 1 0.00 0.00 0.00 0.47 -0.32 -0.36 -0.01 0.01 0.01 148 149 150 A A A Frequencies -- 3196.4719 3204.3598 3212.9192 Red. masses -- 1.0884 1.0911 1.0955 Frc consts -- 6.5521 6.6005 6.6631 IR Inten -- 0.6571 5.9416 32.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.02 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.04 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 44 6 0.01 0.02 -0.02 -0.03 -0.04 0.03 -0.03 -0.03 0.03 45 6 0.01 0.00 0.00 0.02 0.02 -0.02 -0.03 -0.04 0.03 46 1 0.14 -0.47 0.01 0.08 -0.27 0.01 -0.07 0.22 0.00 47 6 0.01 -0.05 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 48 1 -0.18 -0.23 0.19 0.30 0.39 -0.33 0.29 0.38 -0.32 49 6 -0.04 0.02 0.02 -0.03 0.01 0.02 -0.02 0.01 0.01 50 1 -0.04 -0.04 0.04 -0.22 -0.28 0.24 0.33 0.42 -0.35 51 1 -0.16 0.56 -0.01 0.10 -0.36 0.01 -0.10 0.35 -0.01 52 1 0.42 -0.17 -0.28 0.38 -0.15 -0.25 0.22 -0.09 -0.14 53 1 -0.04 0.03 0.03 0.04 -0.03 -0.03 0.03 -0.02 -0.02 151 152 153 A A A Frequencies -- 3220.7816 3246.7751 3283.2260 Red. masses -- 1.0993 1.0892 1.1168 Frc consts -- 6.7189 6.7647 7.0929 IR Inten -- 29.9530 7.0573 1.9467 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 0.01 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.08 0.00 0.00 -0.02 0.00 37 1 0.00 -0.02 0.00 -0.11 0.97 0.00 -0.02 0.21 0.00 38 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.08 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 0.00 0.01 -0.16 0.01 -0.02 0.66 -0.05 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.04 0.13 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 47 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.21 -0.27 0.23 -0.01 -0.01 0.01 0.01 0.02 -0.01 49 6 -0.04 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.22 0.28 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.16 -0.55 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 0.42 -0.16 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.01 0.02 0.09 -0.06 -0.07 -0.50 0.33 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 378.16785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6164.88180******************** X 0.99990 0.01390 -0.00349 Y -0.01387 0.99988 0.00725 Z 0.00359 -0.00720 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01405 0.00713 0.00542 Rotational constants (GHZ): 0.29275 0.14849 0.11293 1 imaginary frequencies ignored. Zero-point vibrational energy 1154571.1 (Joules/Mol) 275.94911 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.78 54.06 68.80 83.63 93.12 (Kelvin) 122.31 147.15 153.71 184.92 203.05 225.11 244.62 257.39 305.71 314.94 328.55 357.61 362.44 365.25 405.98 411.90 435.06 468.76 493.64 496.94 528.65 535.58 554.41 577.48 580.15 601.29 627.17 651.95 671.99 689.43 718.23 741.09 750.93 816.79 832.36 892.05 910.64 914.68 939.11 967.24 1015.25 1060.74 1083.72 1153.38 1165.20 1171.61 1174.42 1192.61 1258.64 1265.42 1266.31 1272.85 1293.93 1322.93 1351.41 1355.99 1379.36 1394.04 1427.19 1434.20 1440.71 1451.43 1460.15 1465.33 1468.65 1470.00 1472.59 1482.77 1495.86 1508.56 1535.98 1544.39 1563.45 1583.37 1618.42 1644.17 1654.13 1655.69 1701.04 1706.91 1722.92 1744.41 1747.01 1781.63 1789.97 1796.05 1802.73 1839.68 1848.26 1881.13 1897.84 1905.63 1915.79 1937.93 1946.64 1972.70 1996.00 2008.62 2020.57 2034.39 2036.06 2050.30 2052.18 2053.47 2063.55 2094.56 2117.32 2117.57 2125.31 2127.62 2138.45 2144.40 2150.28 2152.59 2157.65 2160.19 2184.25 2218.32 2351.15 2387.19 2409.94 4363.00 4398.29 4405.64 4409.49 4422.70 4423.85 4437.06 4492.01 4516.59 4521.42 4524.35 4525.74 4530.96 4540.96 4548.36 4554.32 4555.70 4561.14 4581.91 4590.23 4599.00 4610.35 4622.67 4633.98 4671.38 4723.82 Zero-point correction= 0.439753 (Hartree/Particle) Thermal correction to Energy= 0.464452 Thermal correction to Enthalpy= 0.465396 Thermal correction to Gibbs Free Energy= 0.386060 Sum of electronic and zero-point Energies= -1303.683121 Sum of electronic and thermal Energies= -1303.658421 Sum of electronic and thermal Enthalpies= -1303.657477 Sum of electronic and thermal Free Energies= -1303.736813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 291.448 98.381 166.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.683 Rotational 0.889 2.981 35.436 Vibrational 289.671 92.419 87.858 Vibration 1 0.593 1.986 6.566 Vibration 2 0.594 1.982 5.383 Vibration 3 0.595 1.978 4.906 Vibration 4 0.596 1.974 4.520 Vibration 5 0.597 1.971 4.308 Vibration 6 0.601 1.960 3.772 Vibration 7 0.604 1.947 3.411 Vibration 8 0.606 1.944 3.326 Vibration 9 0.611 1.925 2.968 Vibration 10 0.615 1.912 2.789 Vibration 11 0.620 1.895 2.592 Vibration 12 0.625 1.879 2.435 Vibration 13 0.629 1.868 2.340 Vibration 14 0.644 1.822 2.022 Vibration 15 0.647 1.812 1.968 Vibration 16 0.651 1.798 1.892 Vibration 17 0.662 1.765 1.741 Vibration 18 0.664 1.760 1.717 Vibration 19 0.665 1.756 1.704 Vibration 20 0.681 1.707 1.520 Vibration 21 0.684 1.699 1.496 Vibration 22 0.694 1.669 1.404 Vibration 23 0.710 1.624 1.281 Vibration 24 0.722 1.589 1.198 Vibration 25 0.724 1.585 1.187 Vibration 26 0.740 1.539 1.091 Vibration 27 0.744 1.529 1.071 Vibration 28 0.754 1.501 1.018 Vibration 29 0.767 1.467 0.958 Vibration 30 0.769 1.463 0.951 Vibration 31 0.781 1.431 0.899 Vibration 32 0.796 1.392 0.840 Vibration 33 0.812 1.354 0.786 Vibration 34 0.824 1.323 0.746 Vibration 35 0.836 1.296 0.712 Vibration 36 0.855 1.252 0.660 Vibration 37 0.870 1.217 0.621 Vibration 38 0.877 1.201 0.606 Vibration 39 0.924 1.101 0.509 Vibration 40 0.935 1.078 0.488 Vibration 41 0.980 0.990 0.416 Q Log10(Q) Ln(Q) Total Bot 0.266049-177 -177.575039 -408.881637 Total V=0 0.497534D+25 24.696823 56.866536 Vib (Bot) 0.743037-193 -193.128989 -444.695932 Vib (Bot) 1 0.100060D+02 1.000260 2.303184 Vib (Bot) 2 0.550799D+01 0.740993 1.706199 Vib (Bot) 3 0.432410D+01 0.635895 1.464203 Vib (Bot) 4 0.355339D+01 0.550642 1.267901 Vib (Bot) 5 0.318881D+01 0.503629 1.159649 Vib (Bot) 6 0.242073D+01 0.383946 0.884069 Vib (Bot) 7 0.200579D+01 0.302285 0.696037 Vib (Bot) 8 0.191833D+01 0.282923 0.651454 Vib (Bot) 9 0.158679D+01 0.200518 0.461710 Vib (Bot) 10 0.144038D+01 0.158477 0.364907 Vib (Bot) 11 0.129351D+01 0.111771 0.257362 Vib (Bot) 12 0.118529D+01 0.073824 0.169987 Vib (Bot) 13 0.112315D+01 0.050439 0.116141 Vib (Bot) 14 0.933809D+00 -0.029742 -0.068484 Vib (Bot) 15 0.904073D+00 -0.043797 -0.100845 Vib (Bot) 16 0.863130D+00 -0.063924 -0.147190 Vib (Bot) 17 0.785786D+00 -0.104696 -0.241071 Vib (Bot) 18 0.774068D+00 -0.111221 -0.256096 Vib (Bot) 19 0.767388D+00 -0.114985 -0.264762 Vib (Bot) 20 0.680578D+00 -0.167122 -0.384812 Vib (Bot) 21 0.669326D+00 -0.174362 -0.401483 Vib (Bot) 22 0.628082D+00 -0.201984 -0.465085 Vib (Bot) 23 0.574965D+00 -0.240358 -0.553446 Vib (Bot) 24 0.540137D+00 -0.267496 -0.615932 Vib (Bot) 25 0.535762D+00 -0.271028 -0.624065 Vib (Bot) 26 0.496360D+00 -0.304203 -0.700454 Vib (Bot) 27 0.488332D+00 -0.311285 -0.716759 Vib (Bot) 28 0.467454D+00 -0.330261 -0.760454 Vib (Bot) 29 0.443623D+00 -0.352986 -0.812779 Vib (Bot) 30 0.440979D+00 -0.355582 -0.818759 Vib (Bot) 31 0.420818D+00 -0.375906 -0.865555 Vib (Bot) 32 0.397865D+00 -0.400264 -0.921641 Vib (Bot) 33 0.377490D+00 -0.423095 -0.974212 Vib (Bot) 34 0.362035D+00 -0.441249 -1.016014 Vib (Bot) 35 0.349271D+00 -0.456837 -1.051906 Vib (Bot) 36 0.329474D+00 -0.482179 -1.110258 Vib (Bot) 37 0.314782D+00 -0.501989 -1.155874 Vib (Bot) 38 0.308725D+00 -0.510428 -1.175305 Vib (Bot) 39 0.271721D+00 -0.565876 -1.302978 Vib (Bot) 40 0.263792D+00 -0.578739 -1.332595 Vib (Bot) 41 0.235867D+00 -0.627334 -1.444489 Vib (V=0) 0.138954D+10 9.142872 21.052241 Vib (V=0) 1 0.105185D+02 1.021953 2.353133 Vib (V=0) 2 0.603064D+01 0.780363 1.796852 Vib (V=0) 3 0.485291D+01 0.686002 1.579578 Vib (V=0) 4 0.408839D+01 0.611552 1.408152 Vib (V=0) 5 0.372777D+01 0.571450 1.315811 Vib (V=0) 6 0.297183D+01 0.473024 1.089177 Vib (V=0) 7 0.256717D+01 0.409454 0.942804 Vib (V=0) 8 0.248242D+01 0.394875 0.909233 Vib (V=0) 9 0.216370D+01 0.335196 0.771818 Vib (V=0) 10 0.202470D+01 0.306360 0.705419 Vib (V=0) 11 0.188679D+01 0.275723 0.634875 Vib (V=0) 12 0.178643D+01 0.251987 0.580221 Vib (V=0) 13 0.172942D+01 0.237901 0.547786 Vib (V=0) 14 0.155924D+01 0.192914 0.444201 Vib (V=0) 15 0.153313D+01 0.185578 0.427308 Vib (V=0) 16 0.149749D+01 0.175365 0.403793 Vib (V=0) 17 0.143137D+01 0.155753 0.358635 Vib (V=0) 18 0.142151D+01 0.152750 0.351720 Vib (V=0) 19 0.141591D+01 0.151035 0.347770 Vib (V=0) 20 0.134450D+01 0.128562 0.296025 Vib (V=0) 21 0.133546D+01 0.125632 0.289278 Vib (V=0) 22 0.130280D+01 0.114877 0.264515 Vib (V=0) 23 0.126196D+01 0.101046 0.232667 Vib (V=0) 24 0.123604D+01 0.092031 0.211909 Vib (V=0) 25 0.123283D+01 0.090904 0.209313 Vib (V=0) 26 0.120454D+01 0.080820 0.186096 Vib (V=0) 27 0.119891D+01 0.078785 0.181409 Vib (V=0) 28 0.118448D+01 0.073528 0.169304 Vib (V=0) 29 0.116843D+01 0.067604 0.155663 Vib (V=0) 30 0.116668D+01 0.066952 0.154162 Vib (V=0) 31 0.115352D+01 0.062025 0.142818 Vib (V=0) 32 0.113898D+01 0.056517 0.130134 Vib (V=0) 33 0.112650D+01 0.051730 0.119113 Vib (V=0) 34 0.111731D+01 0.048173 0.110922 Vib (V=0) 35 0.110991D+01 0.045288 0.104279 Vib (V=0) 36 0.109879D+01 0.040916 0.094212 Vib (V=0) 37 0.109084D+01 0.037760 0.086945 Vib (V=0) 38 0.108763D+01 0.036482 0.084003 Vib (V=0) 39 0.106906D+01 0.029003 0.066782 Vib (V=0) 40 0.106532D+01 0.027480 0.063275 Vib (V=0) 41 0.105284D+01 0.022363 0.051492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.289056D+09 8.460982 19.482131 Rotational 0.123871D+08 7.092968 16.332163 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000056 0.000001427 0.000001257 2 8 0.000000206 0.000001270 0.000001707 3 6 -0.000000967 -0.000000749 0.000001480 4 8 -0.000000829 -0.000000154 0.000001122 5 6 -0.000000454 -0.000001127 -0.000001835 6 8 0.000001556 -0.000004822 -0.000000194 7 6 0.000000277 0.000000325 0.000000083 8 8 -0.000001497 0.000001810 -0.000002552 9 6 -0.000001651 0.000001650 0.000001533 10 8 -0.000001353 0.000001305 0.000001904 11 6 0.000001378 -0.000000192 0.000005178 12 6 0.000000051 -0.000000464 0.000004126 13 6 -0.000000603 0.000000509 0.000003012 14 6 -0.000000594 -0.000002800 -0.000001017 15 6 0.000007041 -0.000003104 -0.000010572 16 6 0.000000577 -0.000000703 -0.000002166 17 1 0.000000465 -0.000000034 -0.000000605 18 1 -0.000000518 0.000001130 -0.000000244 19 1 -0.000002101 -0.000000091 0.000000000 20 1 -0.000000504 -0.000000928 0.000001013 21 1 0.000001308 -0.000000580 0.000001483 22 1 -0.000001608 -0.000001943 -0.000000717 23 1 -0.000001239 0.000000229 0.000002343 24 1 -0.000002347 -0.000000634 -0.000001450 25 1 0.000000285 -0.000000595 0.000002140 26 1 0.000000078 -0.000000577 0.000000863 27 1 -0.000001382 -0.000000872 0.000002230 28 1 -0.000000812 0.000001117 0.000000254 29 1 0.000003129 -0.000010941 0.000002602 30 1 -0.000009061 0.000000438 -0.000007712 31 1 -0.000001072 0.000009640 0.000010900 32 1 0.000001015 -0.000001411 -0.000000105 33 1 0.000003261 0.000000490 -0.000003885 34 1 -0.000001045 0.000001081 -0.000002189 35 8 -0.000008194 0.000007625 -0.000004251 36 6 -0.000051557 -0.000023527 0.000017402 37 1 0.000000736 -0.000004890 0.000004505 38 6 0.000048108 0.000020352 -0.000031772 39 6 0.000000759 -0.000004359 -0.000007031 40 8 0.000012071 0.000000256 0.000014403 41 1 -0.000000174 -0.000000142 -0.000002381 42 6 -0.000000404 -0.000000572 -0.000000833 43 6 0.000007792 0.000005857 -0.000006292 44 6 0.000011049 -0.000005745 -0.000005484 45 6 -0.000001125 -0.000002716 0.000002645 46 1 0.000004162 -0.000007352 0.000001416 47 6 -0.000003476 0.000000224 0.000001888 48 1 0.000001513 -0.000001792 0.000000416 49 6 0.000004490 0.000009458 -0.000006023 50 1 0.000000829 0.000001776 -0.000000643 51 1 -0.000001014 0.000001528 -0.000000113 52 1 -0.000012921 0.000006995 0.000005422 53 1 -0.000003692 0.000007326 0.000006737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051557 RMS 0.000007811 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 --- -0.14569 0.00007 0.00022 0.00042 0.00051 Eigenvalues --- 0.00081 0.00100 0.00128 0.00164 0.00175 Eigenvalues --- 0.00189 0.00244 0.00270 0.00295 0.00359 Eigenvalues --- 0.00417 0.00527 0.00662 0.00710 0.00825 Eigenvalues --- 0.00882 0.00914 0.01214 0.01474 0.01513 Eigenvalues --- 0.01598 0.01897 0.01936 0.02040 0.02626 Eigenvalues --- 0.02702 0.02957 0.03074 0.03267 0.03397 Eigenvalues --- 0.03496 0.03848 0.03960 0.04456 0.04671 Eigenvalues --- 0.04775 0.05089 0.05159 0.05305 0.05475 Eigenvalues --- 0.05525 0.05637 0.05884 0.05908 0.05969 Eigenvalues --- 0.06261 0.06525 0.06624 0.06762 0.06985 Eigenvalues --- 0.07304 0.07564 0.07754 0.08254 0.08650 Eigenvalues --- 0.08930 0.09369 0.09634 0.09824 0.10288 Eigenvalues --- 0.10296 0.10506 0.10617 0.10740 0.11153 Eigenvalues --- 0.11484 0.11838 0.12022 0.12696 0.12777 Eigenvalues --- 0.13107 0.13350 0.13850 0.14730 0.15091 Eigenvalues --- 0.15701 0.16458 0.17775 0.18432 0.18573 Eigenvalues --- 0.19536 0.19768 0.20767 0.20793 0.21197 Eigenvalues --- 0.21973 0.22388 0.23217 0.23532 0.24465 Eigenvalues --- 0.24826 0.26291 0.26875 0.30871 0.32631 Eigenvalues --- 0.33341 0.36677 0.37710 0.38064 0.41998 Eigenvalues --- 0.43984 0.45960 0.46720 0.49346 0.49410 Eigenvalues --- 0.50596 0.53219 0.55521 0.56954 0.58116 Eigenvalues --- 0.59848 0.61432 0.62911 0.63456 0.66674 Eigenvalues --- 0.68489 0.69129 0.72168 0.74432 0.75811 Eigenvalues --- 0.76251 0.78616 0.78990 0.79386 0.80892 Eigenvalues --- 0.81265 0.83348 0.83828 0.84650 0.85135 Eigenvalues --- 0.85472 0.85793 0.86867 0.87729 0.88189 Eigenvalues --- 0.89330 0.90126 0.91386 0.93341 0.93583 Eigenvalues --- 1.00008 1.01822 1.03457 1.10701 1.14071 Eigenvalues --- 1.28949 1.30528 1.34157 Eigenvectors required to have negative eigenvalues: Z40 X40 Z38 X38 X35 1 0.70810 0.41893 -0.28390 -0.25313 -0.22012 Z36 Y39 Z39 Y35 Z35 1 -0.18534 -0.14886 -0.13262 0.13200 -0.11975 Angle between quadratic step and forces= 88.54 degrees. Linear search not attempted -- option 19 set. TrRot= 0.000006 0.000009 0.000035 -0.000001 0.000004 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.45486 0.00000 0.00000 -0.00018 -0.00018 1.45469 Y1 2.70775 0.00000 0.00000 0.00061 0.00061 2.70836 Z1 -2.84566 0.00000 0.00000 0.00042 0.00045 -2.84522 X2 2.95459 0.00000 0.00000 -0.00020 -0.00018 2.95441 Y2 4.36279 0.00000 0.00000 0.00047 0.00047 4.36326 Z2 -1.35326 0.00000 0.00000 0.00059 0.00061 -1.35266 X3 -0.91726 0.00000 0.00000 -0.00018 -0.00017 -0.91744 Y3 2.23466 0.00000 0.00000 0.00042 0.00044 2.23510 Z3 -1.24475 0.00000 0.00000 0.00039 0.00043 -1.24433 X4 -0.44839 0.00000 0.00000 -0.00034 -0.00032 -0.44871 Y4 3.54890 0.00000 0.00000 0.00049 0.00050 3.54939 Z4 1.01107 0.00000 0.00000 0.00038 0.00042 1.01149 X5 -3.76619 0.00000 0.00000 -0.00004 -0.00003 -3.76622 Y5 -0.73232 0.00000 0.00000 -0.00005 -0.00003 -0.73234 Z5 1.14314 0.00000 0.00000 0.00015 0.00020 1.14335 X6 -4.81709 0.00000 0.00000 0.00028 0.00028 -4.81681 Y6 -3.17234 0.00000 0.00000 -0.00020 -0.00018 -3.17252 Z6 1.18993 0.00000 0.00000 -0.00017 -0.00012 1.18982 X7 -5.97031 0.00000 0.00000 -0.00015 -0.00014 -5.97045 Y7 0.92689 0.00000 0.00000 -0.00028 -0.00025 0.92664 Z7 0.25913 0.00000 0.00000 -0.00001 0.00005 0.25917 X8 -7.23186 0.00000 0.00000 0.00030 0.00030 -7.23156 Y8 -0.74096 0.00000 0.00000 -0.00031 -0.00028 -0.74124 Z8 -1.41370 0.00000 0.00000 -0.00033 -0.00026 -1.41396 X9 -5.23699 0.00000 0.00000 -0.00032 -0.00031 -5.23730 Y9 3.37848 0.00000 0.00000 -0.00010 -0.00008 3.37840 Z9 -1.03415 0.00000 0.00000 0.00023 0.00029 -1.03386 X10 -3.03451 0.00000 0.00000 -0.00023 -0.00023 -3.03474 Y10 3.19237 0.00000 0.00000 0.00021 0.00022 3.19260 Z10 -2.56061 0.00000 0.00000 0.00033 0.00038 -2.56023 X11 0.01247 0.00000 0.00000 -0.00029 -0.00027 0.01221 Y11 7.82275 0.00000 0.00000 0.00043 0.00044 7.82319 Z11 -0.67247 0.00001 0.00000 0.00026 0.00029 -0.67217 X12 2.79943 0.00000 0.00000 -0.00055 -0.00051 2.79892 Y12 6.16188 0.00000 0.00000 0.00061 0.00061 6.16250 Z12 2.80213 0.00000 0.00000 0.00055 0.00057 2.80270 X13 1.33071 0.00000 0.00000 -0.00034 -0.00032 1.33039 Y13 5.51272 0.00000 0.00000 0.00050 0.00051 5.51323 Z13 0.43905 0.00000 0.00000 0.00045 0.00048 0.43953 X14 -7.07447 0.00000 0.00000 0.00052 0.00051 -7.07395 Y14 -3.18757 0.00000 0.00000 -0.00040 -0.00037 -3.18794 Z14 -0.32764 0.00000 0.00000 -0.00054 -0.00047 -0.32811 X15 -9.31841 0.00001 0.00000 0.00031 0.00031 -9.31810 Y15 -3.69296 0.00000 0.00000 -0.00091 -0.00087 -3.69383 Z15 1.40134 -0.00001 0.00000 -0.00096 -0.00088 1.40046 X16 -6.83439 0.00000 0.00000 0.00113 0.00111 -6.83328 Y16 -5.11018 0.00000 0.00000 -0.00017 -0.00014 -5.11031 Z16 -2.43233 0.00000 0.00000 -0.00070 -0.00063 -2.43297 X17 2.51723 0.00000 0.00000 -0.00016 -0.00017 2.51706 Y17 0.97702 0.00000 0.00000 0.00066 0.00066 0.97768 Z17 -3.17766 0.00000 0.00000 0.00022 0.00024 -3.17742 X18 0.91867 0.00000 0.00000 -0.00021 -0.00021 0.91846 Y18 3.57295 0.00000 0.00000 0.00079 0.00079 3.57375 Z18 -4.64122 0.00000 0.00000 0.00051 0.00054 -4.64068 X19 -3.13962 0.00000 0.00000 -0.00036 -0.00034 -3.13996 Y19 -0.20634 0.00000 0.00000 -0.00014 -0.00012 -0.20646 Z19 3.03495 0.00000 0.00000 0.00028 0.00033 3.03528 X20 -7.19367 0.00000 0.00000 -0.00043 -0.00041 -7.19408 Y20 1.38923 0.00000 0.00000 -0.00057 -0.00054 1.38870 Z20 1.86836 0.00000 0.00000 -0.00014 -0.00007 1.86829 X21 -6.75608 0.00000 0.00000 -0.00031 -0.00030 -6.75638 Y21 3.97546 0.00000 0.00000 -0.00016 -0.00013 3.97533 Z21 -2.28832 0.00000 0.00000 0.00020 0.00026 -2.28805 X22 -4.95823 0.00000 0.00000 -0.00055 -0.00053 -4.95876 Y22 4.82964 0.00000 0.00000 -0.00018 -0.00016 4.82948 Z22 0.41063 0.00000 0.00000 0.00035 0.00041 0.41103 X23 -1.34682 0.00000 0.00000 -0.00037 -0.00034 -1.34716 Y23 8.57293 0.00000 0.00000 0.00050 0.00051 8.57344 Z23 0.68652 0.00000 0.00000 0.00015 0.00019 0.68671 X24 -0.98840 0.00000 0.00000 -0.00021 -0.00019 -0.98859 Y24 7.34327 0.00000 0.00000 0.00034 0.00036 7.34362 Z24 -2.40677 0.00000 0.00000 0.00022 0.00026 -2.40651 X25 1.41536 0.00000 0.00000 -0.00026 -0.00023 1.41512 Y25 9.27868 0.00000 0.00000 0.00040 0.00041 9.27909 Z25 -1.08111 0.00000 0.00000 0.00027 0.00030 -1.08081 X26 1.53013 0.00000 0.00000 -0.00063 -0.00059 1.52954 Y26 6.97237 0.00000 0.00000 0.00091 0.00091 6.97328 Z26 4.21015 0.00000 0.00000 0.00030 0.00033 4.21048 X27 4.25051 0.00000 0.00000 -0.00035 -0.00031 4.25020 Y27 7.55419 0.00000 0.00000 0.00041 0.00041 7.55459 Z27 2.34740 0.00000 0.00000 0.00057 0.00059 2.34799 X28 3.70617 0.00000 0.00000 -0.00085 -0.00081 3.70536 Y28 4.49602 0.00000 0.00000 0.00060 0.00060 4.49662 Z28 3.60370 0.00000 0.00000 0.00086 0.00087 3.60458 X29 -9.08096 0.00000 0.00000 0.00031 0.00031 -9.08065 Y29 -5.51378 -0.00001 0.00000 -0.00112 -0.00109 -5.51487 Z29 2.34205 0.00000 0.00000 -0.00131 -0.00123 2.34081 X30 -11.06338 -0.00001 0.00000 0.00045 0.00045 -11.06293 Y30 -3.73596 0.00000 0.00000 -0.00077 -0.00073 -3.73668 Z30 0.30094 -0.00001 0.00000 -0.00124 -0.00116 0.29979 X31 -9.47094 0.00000 0.00000 0.00001 0.00003 -9.47092 Y31 -2.22865 0.00001 0.00000 -0.00120 -0.00116 -2.22981 Z31 2.84667 0.00001 0.00000 -0.00063 -0.00055 2.84612 X32 -6.66225 0.00000 0.00000 0.00134 0.00132 -6.66093 Y32 -7.00408 0.00000 0.00000 -0.00021 -0.00018 -7.00426 Z32 -1.63183 0.00000 0.00000 -0.00084 -0.00077 -1.63260 X33 -5.15632 0.00000 0.00000 0.00120 0.00118 -5.15515 Y33 -4.67703 0.00000 0.00000 0.00020 0.00022 -4.67681 Z33 -3.54166 0.00000 0.00000 -0.00046 -0.00040 -3.54206 X34 -8.51142 0.00000 0.00000 0.00126 0.00124 -8.51018 Y34 -5.05306 0.00000 0.00000 -0.00033 -0.00029 -5.05335 Z34 -3.63384 0.00000 0.00000 -0.00091 -0.00083 -3.63467 X35 -1.61064 -0.00001 0.00000 0.00061 0.00060 -1.61004 Y35 -1.95204 0.00001 0.00000 0.00023 0.00025 -1.95179 Z35 -2.80119 0.00000 0.00000 0.00052 0.00056 -2.80063 X36 3.80590 -0.00005 0.00000 0.00072 0.00073 3.80663 Y36 -1.01993 -0.00002 0.00000 0.00104 0.00104 -1.01889 Z36 2.20671 0.00002 0.00000 -0.00003 -0.00002 2.20670 X37 3.58929 0.00000 0.00000 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.00000083,-0.00000178,0.00000064,0.00000101,-0.00000153,0.00000011,0.0 0001292,-0.00000700,-0.00000542,0.00000369,-0.00000733,-0.00000674\\\@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 1 days 2 hours 23 minutes 49.8 seconds. File lengths (MBytes): RWF= 2229 Int= 0 D2E= 0 Chk= 51 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 01:59:23 2013.