Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-63734.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 63735. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Oct-2024 ****************************************** %chk=NMR-C-2-2_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. ----------------------------------------------- #p wb97xd/cc-pvdz geom=connectivity pop=NBORead ----------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,25=1,30=1,74=-58/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7; 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 20:05:31 2024, MaxMem= 0 cpu: 0.6 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) --------- NMR C-2-2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26851 2.98118 1.01147 C -0.39832 2.62218 -1.19628 C 0.97963 2.36866 -0.59664 C -0.3246 1.82906 1.35085 O 0.97085 2.04638 0.71198 O 2.01592 2.4477 -1.20374 O -1.19211 3.40877 -0.26686 O -2.01332 3.49738 1.79654 C -0.08163 1.68744 2.83761 H 0.3796 2.58991 3.24205 H -1.0342 1.53125 3.34365 H 0.5708 0.83396 3.02911 C -0.35259 3.37849 -2.50658 H 0.12294 4.35161 -2.37431 H 0.21963 2.81011 -3.24008 H -1.36806 3.52393 -2.87715 H -0.75656 0.91203 0.9413 H -0.89019 1.65231 -1.32308 C 1.81222 -1.20798 -0.87647 C 3.08845 -0.62559 -1.45721 C 3.21785 -2.86346 0.21716 C 4.09937 -0.07125 -0.40769 C 3.95644 -2.03997 1.27331 C 3.8552 -0.52464 1.03847 H 2.77507 0.17542 -2.12263 H 5.1161 -0.33582 -0.71632 H 3.80575 -2.94964 -0.69965 H 5.00517 -2.35939 1.26418 H 3.55755 -1.39951 -2.07338 H 3.01271 -3.8728 0.57349 H 4.02528 1.01628 -0.43507 H 3.56299 -2.27724 2.2663 H 4.56711 -0.01611 1.69491 H 2.86575 -0.17374 1.34778 O 1.9174 -2.31728 -0.09288 O 0.71026 -0.76161 -1.08221 C -3.00501 -0.64352 -0.15233 C -3.96808 -1.63669 -0.78239 C -2.47646 -2.37063 1.47455 C -3.30449 -2.93912 -1.32834 C -1.66929 -3.36191 0.63767 C -1.85428 -3.16625 -0.87556 H -4.46653 -1.0928 -1.58294 H -3.92397 -3.79898 -1.053 H -3.53238 -2.65072 1.51903 H -1.97742 -4.37035 0.93946 H -4.7341 -1.87998 -0.03976 H -2.10566 -2.32059 2.49797 H -3.31413 -2.8921 -2.41983 H -0.6065 -3.26016 0.87073 H -1.45223 -4.04096 -1.39527 H -1.23779 -2.31994 -1.19139 O -2.3581 -1.01856 0.98128 O -2.80368 0.46198 -0.58858 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 20:05:31 2024, MaxMem= 104857600 cpu: 2.2 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Stoichiometry C18H28O8 Framework group C1[X(C18H28O8)] Deg. of freedom 156 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268506 2.981185 1.011469 2 6 0 -0.398318 2.622182 -1.196280 3 6 0 0.979631 2.368654 -0.596636 4 6 0 -0.324598 1.829056 1.350848 5 8 0 0.970850 2.046383 0.711984 6 8 0 2.015922 2.447700 -1.203737 7 8 0 -1.192107 3.408770 -0.266856 8 8 0 -2.013314 3.497377 1.796542 9 6 0 -0.081625 1.687440 2.837610 10 1 0 0.379596 2.589911 3.242052 11 1 0 -1.034195 1.531245 3.343653 12 1 0 0.570799 0.833955 3.029108 13 6 0 -0.352588 3.378488 -2.506583 14 1 0 0.122946 4.351612 -2.374305 15 1 0 0.219633 2.810110 -3.240078 16 1 0 -1.368061 3.523930 -2.877148 17 1 0 -0.756564 0.912031 0.941296 18 1 0 -0.890186 1.652305 -1.323078 19 6 0 1.812215 -1.207982 -0.876469 20 6 0 3.088450 -0.625594 -1.457205 21 6 0 3.217851 -2.863466 0.217158 22 6 0 4.099371 -0.071254 -0.407691 23 6 0 3.956436 -2.039968 1.273306 24 6 0 3.855203 -0.524646 1.038469 25 1 0 2.775067 0.175413 -2.122629 26 1 0 5.116099 -0.335821 -0.716320 27 1 0 3.805752 -2.949639 -0.699653 28 1 0 5.005170 -2.359390 1.264177 29 1 0 3.557546 -1.399516 -2.073381 30 1 0 3.012705 -3.872805 0.573494 31 1 0 4.025278 1.016282 -0.435071 32 1 0 3.562986 -2.277240 2.266302 33 1 0 4.567111 -0.016113 1.694913 34 1 0 2.865754 -0.173740 1.347775 35 8 0 1.917396 -2.317279 -0.092875 36 8 0 0.710261 -0.761612 -1.082211 37 6 0 -3.005012 -0.643520 -0.152330 38 6 0 -3.968085 -1.636688 -0.782391 39 6 0 -2.476459 -2.370633 1.474551 40 6 0 -3.304491 -2.939113 -1.328343 41 6 0 -1.669290 -3.361906 0.637666 42 6 0 -1.854279 -3.166245 -0.875562 43 1 0 -4.466534 -1.092798 -1.582938 44 1 0 -3.923973 -3.798977 -1.053004 45 1 0 -3.532376 -2.650721 1.519034 46 1 0 -1.977426 -4.370352 0.939462 47 1 0 -4.734104 -1.879981 -0.039755 48 1 0 -2.105661 -2.320594 2.497967 49 1 0 -3.314133 -2.892095 -2.419826 50 1 0 -0.606498 -3.260163 0.870734 51 1 0 -1.452227 -4.040963 -1.395268 52 1 0 -1.237795 -2.319936 -1.191385 53 8 0 -2.358101 -1.018558 0.981280 54 8 0 -2.803675 0.461983 -0.588583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1990873 0.1833774 0.1230219 Leave Link 202 at Wed Oct 23 20:05:31 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 52 primitive shells out of 712 were deleted. There are 530 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 1054 primitive gaussians, 530 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2649.8007632587 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 54 NActive= 54 NUniq= 54 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. R6Disp: Grimme-D2 Dispersion energy= -0.0458878583 Hartrees. Nuclear repulsion after empirical dispersion term = 2649.7548754003 Hartrees. Leave Link 301 at Wed Oct 23 20:05:32 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 504 RedAO= T EigKep= 2.20D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 528 528 528 528 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:05:33 2024, MaxMem= 104857600 cpu: 17.0 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:05:33 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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. Harris En= -1250.18401757457 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Oct 23 20:05:37 2024, MaxMem= 104857600 cpu: 69.6 elap: 4.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104280314 LenY= 103998884 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1303.95056304531 DIIS: error= 2.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1303.95056304531 IErMin= 1 ErrMin= 2.04D-02 ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-01 BMatP= 6.44D-01 IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.474 Goal= None Shift= 0.000 GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.06D-03 MaxDP=1.10D-01 OVMax= 1.22D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.05D-03 CP: 9.86D-01 E= -1303.98872363627 Delta-E= -0.038160590959 Rises=F Damp=F DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1303.98872363627 IErMin= 1 ErrMin= 2.04D-02 ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-01 BMatP= 6.44D-01 IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 Coeff-Com: 0.439D+00 0.561D+00 Coeff-En: 0.468D+00 0.532D+00 Coeff: 0.446D+00 0.554D+00 Gap= 0.461 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=8.10D-02 DE=-3.82D-02 OVMax= 9.30D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.08D-04 CP: 9.90D-01 5.71D-01 E= -1304.27758218227 Delta-E= -0.288858546003 Rises=F Damp=F DIIS: error= 9.16D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.27758218227 IErMin= 3 ErrMin= 9.16D-03 ErrMax= 9.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-02 BMatP= 4.29D-01 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.670D-01 0.249D+00 0.684D+00 Coeff-En: 0.000D+00 0.343D-02 0.997D+00 Coeff: 0.608D-01 0.226D+00 0.713D+00 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=3.82D-04 MaxDP=3.04D-02 DE=-2.89D-01 OVMax= 4.83D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.45D-04 CP: 9.89D-01 6.65D-01 6.35D-01 E= -1304.30416608483 Delta-E= -0.026583902563 Rises=F Damp=F DIIS: error= 3.28D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30416608483 IErMin= 4 ErrMin= 3.28D-03 ErrMax= 3.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 4.43D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.28D-02 Coeff-Com: -0.459D-02 0.617D-01 0.375D+00 0.568D+00 Coeff-En: 0.000D+00 0.000D+00 0.130D+00 0.870D+00 Coeff: -0.444D-02 0.597D-01 0.367D+00 0.578D+00 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=1.23D-02 DE=-2.66D-02 OVMax= 1.34D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 6.11D-05 CP: 9.88D-01 6.72D-01 7.99D-01 6.64D-01 E= -1304.31006329248 Delta-E= -0.005897207644 Rises=F Damp=F DIIS: error= 5.10D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.31006329248 IErMin= 5 ErrMin= 5.10D-04 ErrMax= 5.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 8.32D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.10D-03 Coeff-Com: -0.485D-02 0.143D-01 0.140D+00 0.272D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.483D-02 0.142D-01 0.139D+00 0.270D+00 0.581D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.71D-05 MaxDP=2.14D-03 DE=-5.90D-03 OVMax= 2.73D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 2.11D-05 CP: 9.88D-01 6.75D-01 8.05D-01 7.05D-01 8.16D-01 E= -1304.31028054594 Delta-E= -0.000217253458 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.31028054594 IErMin= 6 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: -0.489D-03-0.759D-02-0.207D-01-0.206D-01 0.160D+00 0.889D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.488D-03-0.758D-02-0.207D-01-0.206D-01 0.160D+00 0.889D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=4.83D-04 DE=-2.17D-04 OVMax= 1.30D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 7.10D-06 CP: 9.88D-01 6.76D-01 8.18D-01 7.23D-01 9.35D-01 CP: 1.07D+00 E= -1304.31030356688 Delta-E= -0.000023020942 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.31030356688 IErMin= 7 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-06 BMatP= 1.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03-0.452D-02-0.190D-01-0.310D-01 0.236D-01 0.374D+00 Coeff-Com: 0.656D+00 Coeff: 0.219D-03-0.452D-02-0.190D-01-0.310D-01 0.236D-01 0.374D+00 Coeff: 0.656D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.08D-04 DE=-2.30D-05 OVMax= 3.80D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -1304.31032356170 Delta-E= -0.000019994825 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.31032356170 IErMin= 1 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-06 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=2.08D-04 DE=-2.00D-05 OVMax= 3.55D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 1.00D+00 E= -1304.31032540377 Delta-E= -0.000001842062 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.31032540377 IErMin= 2 ErrMin= 3.85D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D+00 0.662D+00 Coeff: 0.338D+00 0.662D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=1.66D-04 DE=-1.84D-06 OVMax= 2.39D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-06 CP: 1.00D+00 1.03D+00 E= -1304.31032582413 Delta-E= -0.000000420364 Rises=F Damp=F DIIS: error= 2.16D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.31032582413 IErMin= 3 ErrMin= 2.16D-05 ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.410D+00 0.629D+00 Coeff: -0.385D-01 0.410D+00 0.629D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=7.31D-05 DE=-4.20D-07 OVMax= 1.14D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.96D-07 CP: 1.00D+00 1.06D+00 6.67D-01 E= -1304.31032618162 Delta-E= -0.000000357489 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.31032618162 IErMin= 4 ErrMin= 1.82D-06 ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-01 0.112D+00 0.183D+00 0.722D+00 Coeff: -0.163D-01 0.112D+00 0.183D+00 0.722D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=8.61D-06 DE=-3.57D-07 OVMax= 1.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 1.00D+00 1.06D+00 6.82D-01 1.16D+00 E= -1304.31032618600 Delta-E= -0.000000004385 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.31032618600 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-02-0.740D-01-0.110D+00 0.332D+00 0.847D+00 Coeff: 0.407D-02-0.740D-01-0.110D+00 0.332D+00 0.847D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=4.94D-06 DE=-4.38D-09 OVMax= 1.46D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.94D-08 CP: 1.00D+00 1.06D+00 6.89D-01 1.39D+00 1.05D+00 E= -1304.31032618797 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 3.73D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.31032618797 IErMin= 6 ErrMin= 3.73D-07 ErrMax= 3.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.289D-02-0.362D-01-0.550D-01 0.622D-01 0.312D+00 0.714D+00 Coeff: 0.289D-02-0.362D-01-0.550D-01 0.622D-01 0.312D+00 0.714D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.92D-06 DE=-1.97D-09 OVMax= 3.98D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 1.00D+00 1.06D+00 6.91D-01 1.42D+00 1.12D+00 CP: 1.00D+00 E= -1304.31032618814 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.31032618814 IErMin= 7 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 9.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.751D-03-0.650D-02-0.103D-01-0.226D-01 0.132D-01 0.302D+00 Coeff-Com: 0.724D+00 Coeff: 0.751D-03-0.650D-02-0.103D-01-0.226D-01 0.132D-01 0.302D+00 Coeff: 0.724D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=6.83D-07 DE=-1.61D-10 OVMax= 1.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.23D-09 CP: 1.00D+00 1.06D+00 6.91D-01 1.44D+00 1.15D+00 CP: 1.13D+00 1.01D+00 E= -1304.31032618808 Delta-E= 0.000000000056 Rises=F Damp=F DIIS: error= 7.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1304.31032618814 IErMin= 8 ErrMin= 7.58D-08 ErrMax= 7.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-12 BMatP= 1.89D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-03 0.291D-02 0.419D-02-0.183D-01-0.402D-01 0.408D-01 Coeff-Com: 0.358D+00 0.653D+00 Coeff: -0.120D-03 0.291D-02 0.419D-02-0.183D-01-0.402D-01 0.408D-01 Coeff: 0.358D+00 0.653D+00 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=2.19D-07 DE= 5.64D-11 OVMax= 5.09D-07 SCF Done: E(RwB97XD) = -1304.31032619 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0065 KE= 1.295921018617D+03 PE=-8.347984632547D+03 EE= 3.097998412342D+03 Leave Link 502 at Wed Oct 23 20:09:04 2024, MaxMem= 104857600 cpu: 3297.4 elap: 206.5 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30923 -19.30823 -19.30722 -19.29997 -19.25164 Alpha occ. eigenvalues -- -19.24998 -19.24973 -19.23967 -10.43049 -10.42970 Alpha occ. eigenvalues -- -10.42551 -10.41739 -10.36567 -10.36270 -10.36171 Alpha occ. eigenvalues -- -10.36129 -10.31688 -10.31192 -10.31026 -10.31003 Alpha occ. eigenvalues -- -10.30368 -10.30250 -10.30146 -10.29783 -10.29159 Alpha occ. eigenvalues -- -10.28895 -1.21770 -1.20478 -1.20422 -1.18652 Alpha occ. eigenvalues -- -1.12293 -1.12253 -1.12173 -1.11647 -0.91965 Alpha occ. eigenvalues -- -0.91879 -0.88874 -0.87790 -0.87738 -0.87217 Alpha occ. eigenvalues -- -0.80982 -0.80933 -0.76129 -0.75991 -0.75594 Alpha occ. eigenvalues -- -0.75546 -0.70440 -0.68054 -0.67967 -0.65213 Alpha occ. eigenvalues -- -0.65029 -0.64665 -0.62167 -0.60071 -0.60019 Alpha occ. eigenvalues -- -0.59945 -0.59004 -0.58735 -0.56589 -0.56146 Alpha occ. eigenvalues -- -0.55835 -0.53561 -0.53242 -0.52868 -0.52445 Alpha occ. eigenvalues -- -0.52293 -0.51421 -0.51009 -0.50943 -0.50756 Alpha occ. eigenvalues -- -0.49982 -0.49788 -0.49516 -0.49356 -0.49174 Alpha occ. eigenvalues -- -0.48704 -0.47968 -0.47138 -0.46620 -0.46398 Alpha occ. eigenvalues -- -0.46310 -0.44857 -0.44110 -0.43556 -0.43435 Alpha occ. eigenvalues -- -0.42133 -0.41915 -0.41695 -0.41231 -0.41083 Alpha occ. eigenvalues -- -0.40877 -0.40717 -0.39095 -0.38405 -0.37941 Alpha occ. eigenvalues -- -0.37648 -0.35453 -0.35057 -0.34238 -0.33632 Alpha virt. eigenvalues -- 0.07591 0.08027 0.08839 0.09124 0.11752 Alpha virt. eigenvalues -- 0.12391 0.13643 0.15018 0.15665 0.16349 Alpha virt. eigenvalues -- 0.16841 0.17500 0.17784 0.18402 0.18708 Alpha virt. eigenvalues -- 0.19495 0.19696 0.20082 0.20630 0.20855 Alpha virt. eigenvalues -- 0.21193 0.21708 0.21851 0.22061 0.22127 Alpha virt. eigenvalues -- 0.22420 0.22765 0.23599 0.23620 0.24125 Alpha virt. eigenvalues -- 0.24577 0.24780 0.25534 0.26830 0.27266 Alpha virt. eigenvalues -- 0.27777 0.28707 0.29079 0.30074 0.30826 Alpha virt. eigenvalues -- 0.30984 0.31109 0.31480 0.31741 0.32029 Alpha virt. eigenvalues -- 0.32199 0.32580 0.35477 0.36212 0.36806 Alpha virt. eigenvalues -- 0.38921 0.40043 0.41609 0.43357 0.43843 Alpha virt. eigenvalues -- 0.44392 0.44850 0.45023 0.47293 0.48012 Alpha virt. eigenvalues -- 0.49570 0.50699 0.51090 0.51460 0.52196 Alpha virt. eigenvalues -- 0.52591 0.53333 0.53746 0.54034 0.54675 Alpha virt. eigenvalues -- 0.54749 0.55377 0.56010 0.56708 0.57271 Alpha virt. eigenvalues -- 0.57626 0.58236 0.59052 0.59781 0.60412 Alpha virt. eigenvalues -- 0.61299 0.63182 0.63542 0.63982 0.64171 Alpha virt. eigenvalues -- 0.65627 0.65943 0.66019 0.66577 0.67207 Alpha virt. eigenvalues -- 0.67723 0.68195 0.68271 0.69057 0.69155 Alpha virt. eigenvalues -- 0.69391 0.70313 0.70411 0.70741 0.70975 Alpha virt. eigenvalues -- 0.71834 0.72051 0.72118 0.72230 0.72905 Alpha virt. eigenvalues -- 0.73209 0.73591 0.74078 0.74430 0.74575 Alpha virt. eigenvalues -- 0.74608 0.74808 0.75274 0.75344 0.75569 Alpha virt. eigenvalues -- 0.75965 0.76120 0.76494 0.76842 0.76950 Alpha virt. eigenvalues -- 0.77034 0.77503 0.78545 0.79008 0.79244 Alpha virt. eigenvalues -- 0.79826 0.80148 0.81055 0.81833 0.83062 Alpha virt. eigenvalues -- 0.83541 0.83966 0.84423 0.86229 0.86595 Alpha virt. eigenvalues -- 0.87675 0.89109 0.89412 0.89967 0.90745 Alpha virt. eigenvalues -- 0.92559 0.93581 0.95203 0.96211 0.96997 Alpha virt. eigenvalues -- 0.97777 0.99316 1.00588 1.01366 1.03285 Alpha virt. eigenvalues -- 1.05483 1.06220 1.09084 1.09694 1.10174 Alpha virt. eigenvalues -- 1.10869 1.11899 1.12818 1.14060 1.14706 Alpha virt. eigenvalues -- 1.16083 1.16594 1.16845 1.17910 1.18714 Alpha virt. eigenvalues -- 1.20086 1.20748 1.21856 1.22805 1.23144 Alpha virt. eigenvalues -- 1.24429 1.24998 1.25798 1.26600 1.26751 Alpha virt. eigenvalues -- 1.27745 1.28771 1.29483 1.29671 1.30947 Alpha virt. eigenvalues -- 1.31393 1.31551 1.32640 1.33844 1.33958 Alpha virt. eigenvalues -- 1.35552 1.35752 1.36181 1.37463 1.38477 Alpha virt. eigenvalues -- 1.40109 1.40848 1.42294 1.42858 1.43229 Alpha virt. eigenvalues -- 1.43851 1.44285 1.45127 1.46206 1.47389 Alpha virt. eigenvalues -- 1.47768 1.49347 1.50152 1.50586 1.51247 Alpha virt. eigenvalues -- 1.52103 1.53885 1.54579 1.54746 1.55671 Alpha virt. eigenvalues -- 1.56141 1.58009 1.58616 1.58946 1.59851 Alpha virt. eigenvalues -- 1.60257 1.62010 1.62361 1.63896 1.64005 Alpha virt. eigenvalues -- 1.65008 1.65590 1.66076 1.66662 1.67960 Alpha virt. eigenvalues -- 1.68122 1.68815 1.68966 1.69749 1.69862 Alpha virt. eigenvalues -- 1.70459 1.70591 1.71668 1.71903 1.72757 Alpha virt. eigenvalues -- 1.72980 1.73312 1.73481 1.73896 1.74395 Alpha virt. eigenvalues -- 1.74580 1.74942 1.75330 1.76087 1.76556 Alpha virt. eigenvalues -- 1.76664 1.76898 1.77791 1.77995 1.78367 Alpha virt. eigenvalues -- 1.79023 1.79162 1.79994 1.80630 1.81713 Alpha virt. eigenvalues -- 1.81903 1.82373 1.82836 1.83133 1.83304 Alpha virt. eigenvalues -- 1.84114 1.84765 1.85173 1.85687 1.86823 Alpha virt. eigenvalues -- 1.87726 1.88084 1.88230 1.89014 1.89281 Alpha virt. eigenvalues -- 1.90211 1.91126 1.91385 1.92096 1.92666 Alpha virt. eigenvalues -- 1.93384 1.93805 1.94980 1.95545 1.96132 Alpha virt. eigenvalues -- 1.96773 1.98591 1.99138 2.00690 2.02420 Alpha virt. eigenvalues -- 2.02832 2.02902 2.03824 2.04149 2.05667 Alpha virt. eigenvalues -- 2.06164 2.06396 2.07553 2.08069 2.09951 Alpha virt. eigenvalues -- 2.10690 2.10728 2.11078 2.12838 2.14827 Alpha virt. eigenvalues -- 2.15671 2.17044 2.17370 2.18288 2.18473 Alpha virt. eigenvalues -- 2.19619 2.22468 2.22845 2.23327 2.24074 Alpha virt. eigenvalues -- 2.24252 2.25768 2.26233 2.26734 2.29072 Alpha virt. eigenvalues -- 2.30126 2.30341 2.30984 2.32637 2.33079 Alpha virt. eigenvalues -- 2.33952 2.34367 2.36305 2.37064 2.38166 Alpha virt. eigenvalues -- 2.38397 2.38537 2.40061 2.40624 2.41375 Alpha virt. eigenvalues -- 2.43302 2.43671 2.46850 2.48391 2.50839 Alpha virt. eigenvalues -- 2.51987 2.52301 2.53483 2.53818 2.54492 Alpha virt. eigenvalues -- 2.54757 2.55414 2.56885 2.56966 2.58198 Alpha virt. eigenvalues -- 2.59327 2.59716 2.60041 2.61074 2.61403 Alpha virt. eigenvalues -- 2.61673 2.63108 2.65439 2.65783 2.68606 Alpha virt. eigenvalues -- 2.70189 2.70563 2.71446 2.72395 2.72734 Alpha virt. eigenvalues -- 2.73349 2.75422 2.76214 2.76534 2.76777 Alpha virt. eigenvalues -- 2.78541 2.79365 2.80496 2.80583 2.82369 Alpha virt. eigenvalues -- 2.86301 2.86898 2.92961 2.93403 2.94216 Alpha virt. eigenvalues -- 2.95706 3.02357 3.08275 3.10368 3.10941 Alpha virt. eigenvalues -- 3.12573 3.12660 3.13032 3.13771 3.18389 Alpha virt. eigenvalues -- 3.19335 3.20184 3.22682 3.23066 3.24466 Alpha virt. eigenvalues -- 3.25012 3.32311 3.44373 3.45525 3.46176 Alpha virt. eigenvalues -- 3.51356 3.57349 3.58969 3.59893 3.60581 Alpha virt. eigenvalues -- 3.64486 3.65049 3.66113 3.67432 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.263031 2 C -0.037446 3 C 0.271470 4 C -0.055118 5 O -0.267645 6 O -0.248856 7 O -0.260625 8 O -0.228679 9 C 0.002194 10 H 0.053746 11 H 0.062246 12 H 0.044742 13 C 0.005467 14 H 0.052803 15 H 0.055441 16 H 0.055811 17 H 0.089080 18 H 0.094768 19 C 0.203789 20 C -0.059433 21 C 0.120429 22 C -0.040175 23 C -0.055728 24 C -0.085356 25 H 0.064651 26 H 0.025371 27 H 0.040683 28 H 0.035610 29 H 0.052326 30 H 0.052333 31 H 0.064678 32 H 0.039866 33 H 0.035008 34 H 0.057460 35 O -0.277469 36 O -0.249807 37 C 0.208016 38 C -0.048168 39 C 0.117267 40 C -0.046162 41 C -0.053622 42 C -0.087303 43 H 0.057007 44 H 0.029748 45 H 0.037037 46 H 0.029112 47 H 0.058824 48 H 0.053890 49 H 0.047071 50 H 0.049488 51 H 0.027681 52 H 0.070013 53 O -0.276409 54 O -0.250155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263031 2 C 0.057321 3 C 0.271470 4 C 0.033962 5 O -0.267645 6 O -0.248856 7 O -0.260625 8 O -0.228679 9 C 0.162928 13 C 0.169522 19 C 0.203789 20 C 0.057544 21 C 0.213445 22 C 0.049874 23 C 0.019748 24 C 0.007112 35 O -0.277469 36 O -0.249807 37 C 0.208016 38 C 0.067664 39 C 0.208194 40 C 0.030657 41 C 0.024978 42 C 0.010391 53 O -0.276409 54 O -0.250155 Electronic spatial extent (au): = 9677.8212 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9912 Y= -8.1058 Z= -0.0050 Tot= 8.3468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0398 YY= -156.6742 ZZ= -148.5483 XY= 7.5124 XZ= 4.4452 YZ= -6.9568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3810 YY= -8.2534 ZZ= -0.1275 XY= 7.5124 XZ= 4.4452 YZ= -6.9568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8387 YYY= -69.3766 ZZZ= -2.6499 XYY= 23.1146 XXY= -97.4121 XXZ= -5.1353 XZZ= -0.1900 YZZ= -6.4870 YYZ= -19.5225 XYZ= 26.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5439.4647 YYYY= -5121.4182 ZZZZ= -1717.9577 XXXY= 1.9243 XXXZ= 3.4936 YYYX= 91.8831 YYYZ= -114.6932 ZZZX= -3.3362 ZZZY= -26.3533 XXYY= -1801.0115 XXZZ= -1243.8665 YYZZ= -1132.1202 XXYZ= -18.3182 YYXZ= 67.2628 ZZXY= 15.4024 N-N= 2.649754875400D+03 E-N=-8.347984668956D+03 KE= 1.295921018617D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:09:04 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:09:04 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-MN277\SP\RwB97XD\CC-pVDZ\C18H28O8\JOAQBF\23-Oct-2024\0\\#p wb 97xd/cc-pvdz geom=connectivity pop=NBORead\\NMR C-2-2\\0,1\C,0,-1.2685 08,2.981184,1.011469\C,0,-0.398319,2.622182,-1.19628\C,0,0.97963,2.368 655,-0.596636\C,0,-0.324599,1.829056,1.350848\O,0,0.970849,2.046384,0. 711984\O,0,2.015921,2.447701,-1.203737\O,0,-1.192109,3.408769,-0.26685 6\O,0,-2.013316,3.497376,1.796542\C,0,-0.081626,1.68744,2.83761\H,0,0. 379595,2.589911,3.242052\H,0,-1.034196,1.531245,3.343653\H,0,0.570799, 0.833955,3.029108\C,0,-0.35259,3.378488,-2.506583\H,0,0.122944,4.35161 2,-2.374305\H,0,0.219631,2.81011,-3.240078\H,0,-1.368063,3.523929,-2.8 77148\H,0,-0.756564,0.912031,0.941296\H,0,-0.890187,1.652305,-1.323078 \C,0,1.812216,-1.207981,-0.876469\C,0,3.08845,-0.625592,-1.457205\C,0, 3.217853,-2.863464,0.217158\C,0,4.099371,-0.071252,-0.407691\C,0,3.956 437,-2.039966,1.273306\C,0,3.855203,-0.524644,1.038469\H,0,2.775067,0. 175415,-2.122629\H,0,5.116099,-0.335818,-0.71632\H,0,3.805754,-2.94963 7,-0.699653\H,0,5.005171,-2.359387,1.264177\H,0,3.557547,-1.399514,-2. 073381\H,0,3.012707,-3.872803,0.573494\H,0,4.025277,1.016284,-0.435071 \H,0,3.562987,-2.277238,2.266302\H,0,4.567111,-0.01611,1.694913\H,0,2. 865754,-0.173738,1.347775\O,0,1.917397,-2.317278,-0.092875\O,0,0.71026 1,-0.761612,-1.082211\C,0,-3.005012,-0.643522,-0.15233\C,0,-3.968084,- 1.63669,-0.782391\C,0,-2.476458,-2.370634,1.474551\C,0,-3.304489,-2.93 9115,-1.328343\C,0,-1.669288,-3.361907,0.637666\C,0,-1.854277,-3.16624 6,-0.875562\H,0,-4.466533,-1.0928,-1.582938\H,0,-3.923971,-3.798979,-1 .053004\H,0,-3.532375,-2.650723,1.519034\H,0,-1.977424,-4.370353,0.939 462\H,0,-4.734103,-1.879984,-0.039755\H,0,-2.10566,-2.320595,2.497967\ H,0,-3.314131,-2.892097,-2.419826\H,0,-0.606496,-3.260163,0.870734\H,0 ,-1.452225,-4.040964,-1.395268\H,0,-1.237794,-2.319937,-1.191385\O,0,- 2.3581,-1.018559,0.98128\O,0,-2.803675,0.461982,-0.588583\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-1304.3103262\RMSD=3.973e-09\Dipole=0.78339 22,-3.1890801,-0.0019478\Quadrupole=6.2310277,-6.1362067,-0.094821,5.5 853279,3.3048904,-5.172196\PG=C01 [X(C18H28O8)]\\@ The archive entry for this job was punched. I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 56 minutes 37.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 33.0 seconds. File lengths (MBytes): RWF= 139 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:09:04 2024. Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-63734.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 64231. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Oct-2024 ****************************************** %chk=NMR-C-2-2_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------- #p wb97xd/cc-pvdz geom=check guess=read pop=NBODel -------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2); 5/5=2,7=1,13=1,38=1,48=100000/2; 6/7=2,8=2,9=2,10=2,28=1,40=4/7; 6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2); 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 20:09:04 2024, MaxMem= 0 cpu: 0.5 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "NMR-C-2-2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-1.268508,2.981184,1.011469 C,0,-0.398319,2.622182,-1.19628 C,0,0.97963,2.368655,-0.596636 C,0,-0.324599,1.829056,1.350848 O,0,0.970849,2.046384,0.711984 O,0,2.015921,2.447701,-1.203737 O,0,-1.192109,3.408769,-0.266856 O,0,-2.013316,3.497376,1.796542 C,0,-0.081626,1.68744,2.83761 H,0,0.379595,2.589911,3.242052 H,0,-1.034196,1.531245,3.343653 H,0,0.570799,0.833955,3.029108 C,0,-0.35259,3.378488,-2.506583 H,0,0.122944,4.351612,-2.374305 H,0,0.219631,2.81011,-3.240078 H,0,-1.368063,3.523929,-2.877148 H,0,-0.756564,0.912031,0.941296 H,0,-0.890187,1.652305,-1.323078 C,0,1.812216,-1.207981,-0.876469 C,0,3.08845,-0.625592,-1.457205 C,0,3.217853,-2.863464,0.217158 C,0,4.099371,-0.071252,-0.407691 C,0,3.956437,-2.039966,1.273306 C,0,3.855203,-0.524644,1.038469 H,0,2.775067,0.175415,-2.122629 H,0,5.116099,-0.335818,-0.71632 H,0,3.805754,-2.949637,-0.699653 H,0,5.005171,-2.359387,1.264177 H,0,3.557547,-1.399514,-2.073381 H,0,3.012707,-3.872803,0.573494 H,0,4.025277,1.016284,-0.435071 H,0,3.562987,-2.277238,2.266302 H,0,4.567111,-0.01611,1.694913 H,0,2.865754,-0.173738,1.347775 O,0,1.917397,-2.317278,-0.092875 O,0,0.710261,-0.761612,-1.082211 C,0,-3.005012,-0.643522,-0.15233 C,0,-3.968084,-1.63669,-0.782391 C,0,-2.476458,-2.370634,1.474551 C,0,-3.304489,-2.939115,-1.328343 C,0,-1.669288,-3.361907,0.637666 C,0,-1.854277,-3.166246,-0.875562 H,0,-4.466533,-1.0928,-1.582938 H,0,-3.923971,-3.798979,-1.053004 H,0,-3.532375,-2.650723,1.519034 H,0,-1.977424,-4.370353,0.939462 H,0,-4.734103,-1.879984,-0.039755 H,0,-2.10566,-2.320595,2.497967 H,0,-3.314131,-2.892097,-2.419826 H,0,-0.606496,-3.260163,0.870734 H,0,-1.452225,-4.040964,-1.395268 H,0,-1.237794,-2.319937,-1.191385 O,0,-2.3581,-1.018559,0.98128 O,0,-2.803675,0.461982,-0.588583 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= 1.0000000 1.0000000 5.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 20:09:05 2024, MaxMem= 104857600 cpu: 1.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l202.exe) Stoichiometry C18H28O8 Framework group C1[X(C18H28O8)] Deg. of freedom 156 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.26D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268506 2.981185 1.011469 2 6 0 -0.398318 2.622182 -1.196280 3 6 0 0.979631 2.368654 -0.596636 4 6 0 -0.324598 1.829056 1.350848 5 8 0 0.970850 2.046383 0.711984 6 8 0 2.015922 2.447700 -1.203737 7 8 0 -1.192107 3.408770 -0.266856 8 8 0 -2.013314 3.497377 1.796542 9 6 0 -0.081625 1.687440 2.837610 10 1 0 0.379596 2.589911 3.242052 11 1 0 -1.034195 1.531245 3.343653 12 1 0 0.570799 0.833955 3.029108 13 6 0 -0.352588 3.378488 -2.506583 14 1 0 0.122946 4.351612 -2.374305 15 1 0 0.219633 2.810110 -3.240078 16 1 0 -1.368061 3.523930 -2.877148 17 1 0 -0.756564 0.912031 0.941296 18 1 0 -0.890186 1.652305 -1.323078 19 6 0 1.812215 -1.207982 -0.876469 20 6 0 3.088450 -0.625594 -1.457205 21 6 0 3.217851 -2.863466 0.217158 22 6 0 4.099371 -0.071254 -0.407691 23 6 0 3.956436 -2.039968 1.273306 24 6 0 3.855203 -0.524646 1.038469 25 1 0 2.775067 0.175413 -2.122629 26 1 0 5.116099 -0.335821 -0.716320 27 1 0 3.805752 -2.949639 -0.699653 28 1 0 5.005170 -2.359390 1.264177 29 1 0 3.557546 -1.399516 -2.073381 30 1 0 3.012705 -3.872805 0.573494 31 1 0 4.025278 1.016282 -0.435071 32 1 0 3.562986 -2.277240 2.266302 33 1 0 4.567111 -0.016113 1.694913 34 1 0 2.865754 -0.173740 1.347775 35 8 0 1.917396 -2.317279 -0.092875 36 8 0 0.710261 -0.761612 -1.082211 37 6 0 -3.005012 -0.643520 -0.152330 38 6 0 -3.968085 -1.636688 -0.782391 39 6 0 -2.476459 -2.370633 1.474551 40 6 0 -3.304491 -2.939113 -1.328343 41 6 0 -1.669290 -3.361906 0.637666 42 6 0 -1.854279 -3.166245 -0.875562 43 1 0 -4.466534 -1.092798 -1.582938 44 1 0 -3.923973 -3.798977 -1.053004 45 1 0 -3.532376 -2.650721 1.519034 46 1 0 -1.977426 -4.370352 0.939462 47 1 0 -4.734104 -1.879981 -0.039755 48 1 0 -2.105661 -2.320594 2.497967 49 1 0 -3.314133 -2.892095 -2.419826 50 1 0 -0.606498 -3.260163 0.870734 51 1 0 -1.452227 -4.040963 -1.395268 52 1 0 -1.237795 -2.319936 -1.191385 53 8 0 -2.358101 -1.018558 0.981280 54 8 0 -2.803675 0.461983 -0.588583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1990873 0.1833774 0.1230219 Leave Link 202 at Wed Oct 23 20:09:05 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 52 primitive shells out of 712 were deleted. There are 530 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 1054 primitive gaussians, 530 cartesian basis functions 100 alpha electrons 100 beta electrons nuclear repulsion energy 2649.8007632587 Hartrees. IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 NAtoms= 54 NActive= 54 NUniq= 54 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. R6Disp: Grimme-D2 Dispersion energy= -0.0458878583 Hartrees. Nuclear repulsion after empirical dispersion term = 2649.7548754003 Hartrees. Leave Link 301 at Wed Oct 23 20:09:05 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 504 RedAO= T EigKep= 2.20D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 528 528 528 528 528 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 20:09:06 2024, MaxMem= 104857600 cpu: 17.0 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 20:09:06 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-2-2_NBO.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 23 20:09:07 2024, MaxMem= 104857600 cpu: 11.8 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104280314 LenY= 103998884 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. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.31032618803 DIIS: error= 1.35D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.31032618803 IErMin= 1 ErrMin= 1.35D-08 ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-13 BMatP= 2.08D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.82D-09 MaxDP=9.07D-08 OVMax= 2.24D-07 SCF Done: E(RwB97XD) = -1304.31032619 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 KE= 1.295921013828D+03 PE=-8.347984664166D+03 EE= 3.097998448750D+03 Leave Link 502 at Wed Oct 23 20:09:31 2024, MaxMem= 104857600 cpu: 387.8 elap: 24.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.30923 -19.30823 -19.30722 -19.29997 -19.25164 Alpha occ. eigenvalues -- -19.24998 -19.24973 -19.23967 -10.43049 -10.42970 Alpha occ. eigenvalues -- -10.42551 -10.41739 -10.36567 -10.36270 -10.36171 Alpha occ. eigenvalues -- -10.36129 -10.31688 -10.31192 -10.31026 -10.31003 Alpha occ. eigenvalues -- -10.30368 -10.30250 -10.30146 -10.29783 -10.29159 Alpha occ. eigenvalues -- -10.28895 -1.21770 -1.20478 -1.20421 -1.18652 Alpha occ. eigenvalues -- -1.12293 -1.12253 -1.12173 -1.11647 -0.91965 Alpha occ. eigenvalues -- -0.91879 -0.88874 -0.87790 -0.87738 -0.87217 Alpha occ. eigenvalues -- -0.80982 -0.80933 -0.76129 -0.75991 -0.75594 Alpha occ. eigenvalues -- -0.75546 -0.70440 -0.68054 -0.67967 -0.65213 Alpha occ. eigenvalues -- -0.65029 -0.64665 -0.62167 -0.60071 -0.60019 Alpha occ. eigenvalues -- -0.59945 -0.59004 -0.58735 -0.56589 -0.56146 Alpha occ. eigenvalues -- -0.55835 -0.53561 -0.53242 -0.52868 -0.52445 Alpha occ. eigenvalues -- -0.52293 -0.51421 -0.51009 -0.50943 -0.50756 Alpha occ. eigenvalues -- -0.49982 -0.49788 -0.49516 -0.49356 -0.49174 Alpha occ. eigenvalues -- -0.48704 -0.47968 -0.47138 -0.46620 -0.46398 Alpha occ. eigenvalues -- -0.46310 -0.44857 -0.44110 -0.43556 -0.43435 Alpha occ. eigenvalues -- -0.42133 -0.41915 -0.41695 -0.41231 -0.41083 Alpha occ. eigenvalues -- -0.40877 -0.40717 -0.39095 -0.38405 -0.37941 Alpha occ. eigenvalues -- -0.37648 -0.35453 -0.35057 -0.34238 -0.33632 Alpha virt. eigenvalues -- 0.07591 0.08027 0.08839 0.09124 0.11752 Alpha virt. eigenvalues -- 0.12391 0.13643 0.15018 0.15665 0.16349 Alpha virt. eigenvalues -- 0.16841 0.17500 0.17784 0.18402 0.18708 Alpha virt. eigenvalues -- 0.19495 0.19696 0.20082 0.20630 0.20855 Alpha virt. eigenvalues -- 0.21193 0.21708 0.21851 0.22061 0.22127 Alpha virt. eigenvalues -- 0.22420 0.22765 0.23599 0.23620 0.24125 Alpha virt. eigenvalues -- 0.24577 0.24780 0.25534 0.26830 0.27266 Alpha virt. eigenvalues -- 0.27777 0.28707 0.29079 0.30074 0.30826 Alpha virt. eigenvalues -- 0.30984 0.31109 0.31480 0.31741 0.32029 Alpha virt. eigenvalues -- 0.32199 0.32580 0.35478 0.36212 0.36806 Alpha virt. eigenvalues -- 0.38921 0.40043 0.41609 0.43357 0.43843 Alpha virt. eigenvalues -- 0.44392 0.44850 0.45023 0.47293 0.48012 Alpha virt. eigenvalues -- 0.49570 0.50699 0.51090 0.51460 0.52196 Alpha virt. eigenvalues -- 0.52591 0.53333 0.53746 0.54034 0.54675 Alpha virt. eigenvalues -- 0.54749 0.55377 0.56010 0.56708 0.57271 Alpha virt. eigenvalues -- 0.57626 0.58236 0.59052 0.59781 0.60412 Alpha virt. eigenvalues -- 0.61299 0.63182 0.63542 0.63982 0.64171 Alpha virt. eigenvalues -- 0.65627 0.65943 0.66019 0.66577 0.67207 Alpha virt. eigenvalues -- 0.67723 0.68195 0.68271 0.69057 0.69155 Alpha virt. eigenvalues -- 0.69391 0.70313 0.70411 0.70741 0.70975 Alpha virt. eigenvalues -- 0.71834 0.72051 0.72118 0.72230 0.72905 Alpha virt. eigenvalues -- 0.73209 0.73591 0.74078 0.74430 0.74575 Alpha virt. eigenvalues -- 0.74608 0.74808 0.75274 0.75344 0.75569 Alpha virt. eigenvalues -- 0.75965 0.76120 0.76494 0.76842 0.76950 Alpha virt. eigenvalues -- 0.77034 0.77503 0.78545 0.79008 0.79244 Alpha virt. eigenvalues -- 0.79826 0.80148 0.81055 0.81833 0.83062 Alpha virt. eigenvalues -- 0.83541 0.83966 0.84423 0.86229 0.86595 Alpha virt. eigenvalues -- 0.87675 0.89109 0.89412 0.89967 0.90745 Alpha virt. eigenvalues -- 0.92559 0.93581 0.95203 0.96211 0.96997 Alpha virt. eigenvalues -- 0.97777 0.99316 1.00588 1.01366 1.03285 Alpha virt. eigenvalues -- 1.05483 1.06220 1.09084 1.09694 1.10174 Alpha virt. eigenvalues -- 1.10869 1.11899 1.12818 1.14060 1.14706 Alpha virt. eigenvalues -- 1.16083 1.16594 1.16845 1.17910 1.18714 Alpha virt. eigenvalues -- 1.20086 1.20748 1.21856 1.22805 1.23144 Alpha virt. eigenvalues -- 1.24429 1.24998 1.25798 1.26600 1.26751 Alpha virt. eigenvalues -- 1.27745 1.28771 1.29483 1.29671 1.30947 Alpha virt. eigenvalues -- 1.31393 1.31551 1.32640 1.33844 1.33958 Alpha virt. eigenvalues -- 1.35552 1.35752 1.36181 1.37463 1.38477 Alpha virt. eigenvalues -- 1.40109 1.40848 1.42294 1.42858 1.43229 Alpha virt. eigenvalues -- 1.43851 1.44285 1.45127 1.46206 1.47389 Alpha virt. eigenvalues -- 1.47768 1.49348 1.50152 1.50586 1.51247 Alpha virt. eigenvalues -- 1.52103 1.53885 1.54579 1.54746 1.55671 Alpha virt. eigenvalues -- 1.56141 1.58009 1.58616 1.58946 1.59851 Alpha virt. eigenvalues -- 1.60257 1.62010 1.62361 1.63896 1.64005 Alpha virt. eigenvalues -- 1.65009 1.65590 1.66076 1.66662 1.67960 Alpha virt. eigenvalues -- 1.68122 1.68815 1.68966 1.69749 1.69862 Alpha virt. eigenvalues -- 1.70459 1.70591 1.71668 1.71903 1.72757 Alpha virt. eigenvalues -- 1.72980 1.73312 1.73481 1.73896 1.74395 Alpha virt. eigenvalues -- 1.74580 1.74942 1.75330 1.76087 1.76556 Alpha virt. eigenvalues -- 1.76664 1.76898 1.77791 1.77995 1.78367 Alpha virt. eigenvalues -- 1.79023 1.79162 1.79994 1.80630 1.81713 Alpha virt. eigenvalues -- 1.81903 1.82373 1.82836 1.83133 1.83304 Alpha virt. eigenvalues -- 1.84114 1.84765 1.85173 1.85687 1.86823 Alpha virt. eigenvalues -- 1.87726 1.88084 1.88231 1.89014 1.89281 Alpha virt. eigenvalues -- 1.90211 1.91126 1.91385 1.92096 1.92666 Alpha virt. eigenvalues -- 1.93384 1.93805 1.94980 1.95545 1.96132 Alpha virt. eigenvalues -- 1.96773 1.98591 1.99138 2.00690 2.02420 Alpha virt. eigenvalues -- 2.02832 2.02902 2.03824 2.04149 2.05667 Alpha virt. eigenvalues -- 2.06164 2.06396 2.07553 2.08069 2.09951 Alpha virt. eigenvalues -- 2.10690 2.10728 2.11078 2.12838 2.14827 Alpha virt. eigenvalues -- 2.15671 2.17044 2.17370 2.18288 2.18473 Alpha virt. eigenvalues -- 2.19619 2.22468 2.22845 2.23327 2.24074 Alpha virt. eigenvalues -- 2.24252 2.25768 2.26233 2.26734 2.29072 Alpha virt. eigenvalues -- 2.30126 2.30341 2.30984 2.32637 2.33079 Alpha virt. eigenvalues -- 2.33952 2.34367 2.36305 2.37064 2.38166 Alpha virt. eigenvalues -- 2.38397 2.38537 2.40061 2.40624 2.41375 Alpha virt. eigenvalues -- 2.43302 2.43671 2.46850 2.48391 2.50839 Alpha virt. eigenvalues -- 2.51987 2.52301 2.53483 2.53818 2.54492 Alpha virt. eigenvalues -- 2.54757 2.55414 2.56885 2.56966 2.58198 Alpha virt. eigenvalues -- 2.59327 2.59716 2.60041 2.61074 2.61403 Alpha virt. eigenvalues -- 2.61673 2.63108 2.65439 2.65783 2.68606 Alpha virt. eigenvalues -- 2.70189 2.70563 2.71446 2.72395 2.72734 Alpha virt. eigenvalues -- 2.73349 2.75422 2.76214 2.76534 2.76777 Alpha virt. eigenvalues -- 2.78541 2.79365 2.80496 2.80583 2.82369 Alpha virt. eigenvalues -- 2.86301 2.86898 2.92961 2.93403 2.94216 Alpha virt. eigenvalues -- 2.95706 3.02357 3.08275 3.10368 3.10941 Alpha virt. eigenvalues -- 3.12573 3.12660 3.13032 3.13771 3.18389 Alpha virt. eigenvalues -- 3.19335 3.20184 3.22682 3.23066 3.24466 Alpha virt. eigenvalues -- 3.25012 3.32311 3.44373 3.45525 3.46176 Alpha virt. eigenvalues -- 3.51356 3.57349 3.58969 3.59893 3.60581 Alpha virt. eigenvalues -- 3.64486 3.65049 3.66113 3.67432 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.263031 2 C -0.037446 3 C 0.271470 4 C -0.055118 5 O -0.267645 6 O -0.248857 7 O -0.260624 8 O -0.228679 9 C 0.002194 10 H 0.053746 11 H 0.062246 12 H 0.044742 13 C 0.005467 14 H 0.052803 15 H 0.055441 16 H 0.055811 17 H 0.089080 18 H 0.094768 19 C 0.203790 20 C -0.059433 21 C 0.120429 22 C -0.040175 23 C -0.055728 24 C -0.085356 25 H 0.064651 26 H 0.025371 27 H 0.040683 28 H 0.035610 29 H 0.052326 30 H 0.052333 31 H 0.064678 32 H 0.039866 33 H 0.035008 34 H 0.057460 35 O -0.277469 36 O -0.249807 37 C 0.208017 38 C -0.048168 39 C 0.117267 40 C -0.046162 41 C -0.053621 42 C -0.087303 43 H 0.057007 44 H 0.029748 45 H 0.037037 46 H 0.029112 47 H 0.058824 48 H 0.053890 49 H 0.047071 50 H 0.049488 51 H 0.027681 52 H 0.070013 53 O -0.276409 54 O -0.250155 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263031 2 C 0.057321 3 C 0.271470 4 C 0.033962 5 O -0.267645 6 O -0.248857 7 O -0.260624 8 O -0.228679 9 C 0.162928 13 C 0.169522 19 C 0.203790 20 C 0.057544 21 C 0.213445 22 C 0.049874 23 C 0.019748 24 C 0.007112 35 O -0.277469 36 O -0.249807 37 C 0.208017 38 C 0.067663 39 C 0.208194 40 C 0.030657 41 C 0.024978 42 C 0.010391 53 O -0.276409 54 O -0.250155 Electronic spatial extent (au): = 9677.8213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9912 Y= -8.1058 Z= -0.0049 Tot= 8.3468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.0399 YY= -156.6742 ZZ= -148.5483 XY= 7.5124 XZ= 4.4452 YZ= -6.9568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3809 YY= -8.2534 ZZ= -0.1275 XY= 7.5124 XZ= 4.4452 YZ= -6.9568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8386 YYY= -69.3765 ZZZ= -2.6499 XYY= 23.1146 XXY= -97.4121 XXZ= -5.1353 XZZ= -0.1900 YZZ= -6.4870 YYZ= -19.5225 XYZ= 26.3206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5439.4656 YYYY= -5121.4187 ZZZZ= -1717.9579 XXXY= 1.9243 XXXZ= 3.4935 YYYX= 91.8831 YYYZ= -114.6932 ZZZX= -3.3362 ZZZY= -26.3533 XXYY= -1801.0118 XXZZ= -1243.8667 YYZZ= -1132.1204 XXYZ= -18.3182 YYXZ= 67.2628 ZZXY= 15.4024 N-N= 2.649754875400D+03 E-N=-8.347984649700D+03 KE= 1.295921013828D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 20:09:31 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: title Storage needed: 771354 in NPA, 1020506 in NBO ( 104842480 available) GSVD: LWork= 160712 too small for GESVD, short by 23970 words or 23970 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.30419 2 C 1 S Val( 2S) 0.76390 -0.11472 3 C 1 S Ryd( 3S) 0.00911 0.89339 4 C 1 px Val( 2p) 0.80246 -0.03876 5 C 1 px Ryd( 3p) 0.01172 0.65939 6 C 1 py Val( 2p) 0.82838 -0.04393 7 C 1 py Ryd( 3p) 0.00967 0.65896 8 C 1 pz Val( 2p) 0.68254 0.05318 9 C 1 pz Ryd( 3p) 0.01048 0.74612 10 C 1 dxy Ryd( 3d) 0.00214 1.91512 11 C 1 dxz Ryd( 3d) 0.00370 1.83819 12 C 1 dyz Ryd( 3d) 0.00375 1.88299 13 C 1 dx2y2 Ryd( 3d) 0.00246 1.64505 14 C 1 dz2 Ryd( 3d) 0.00592 1.93585 15 C 2 S Cor( 1S) 1.99895 -10.24225 16 C 2 S Val( 2S) 0.99142 -0.24060 17 C 2 S Ryd( 3S) 0.00226 1.46577 18 C 2 px Val( 2p) 0.99056 -0.09229 19 C 2 px Ryd( 3p) 0.00353 0.67984 20 C 2 py Val( 2p) 1.07799 -0.09225 21 C 2 py Ryd( 3p) 0.00314 0.84919 22 C 2 pz Val( 2p) 0.92685 -0.08012 23 C 2 pz Ryd( 3p) 0.00336 0.84837 24 C 2 dxy Ryd( 3d) 0.00109 1.92374 25 C 2 dxz Ryd( 3d) 0.00181 1.86659 26 C 2 dyz Ryd( 3d) 0.00158 1.90040 27 C 2 dx2y2 Ryd( 3d) 0.00137 1.85040 28 C 2 dz2 Ryd( 3d) 0.00170 1.87787 29 C 3 S Cor( 1S) 1.99924 -10.31169 30 C 3 S Val( 2S) 0.76847 -0.12333 31 C 3 S Ryd( 3S) 0.00928 0.89969 32 C 3 px Val( 2p) 0.85572 0.00512 33 C 3 px Ryd( 3p) 0.01979 0.70666 34 C 3 py Val( 2p) 0.74402 -0.09081 35 C 3 py Ryd( 3p) 0.00469 0.69039 36 C 3 pz Val( 2p) 0.70067 0.03353 37 C 3 pz Ryd( 3p) 0.00957 0.73679 38 C 3 dxy Ryd( 3d) 0.00336 1.66116 39 C 3 dxz Ryd( 3d) 0.00357 2.03353 40 C 3 dyz Ryd( 3d) 0.00387 1.65307 41 C 3 dx2y2 Ryd( 3d) 0.00194 1.94245 42 C 3 dz2 Ryd( 3d) 0.00502 1.95998 43 C 4 S Cor( 1S) 1.99895 -10.24321 44 C 4 S Val( 2S) 0.99548 -0.24316 45 C 4 S Ryd( 3S) 0.00227 1.46842 46 C 4 px Val( 2p) 0.78347 -0.05603 47 C 4 px Ryd( 3p) 0.00485 0.71024 48 C 4 py Val( 2p) 1.18103 -0.11313 49 C 4 py Ryd( 3p) 0.00154 0.75637 50 C 4 pz Val( 2p) 1.02890 -0.09696 51 C 4 pz Ryd( 3p) 0.00387 0.90235 52 C 4 dxy Ryd( 3d) 0.00162 1.90366 53 C 4 dxz Ryd( 3d) 0.00207 1.86350 54 C 4 dyz Ryd( 3d) 0.00123 1.86371 55 C 4 dx2y2 Ryd( 3d) 0.00117 1.85202 56 C 4 dz2 Ryd( 3d) 0.00127 1.93233 57 O 5 S Cor( 1S) 1.99972 -19.09996 58 O 5 S Val( 2S) 1.62105 -0.95454 59 O 5 S Ryd( 3S) 0.00136 2.19919 60 O 5 px Val( 2p) 1.63164 -0.38209 61 O 5 px Ryd( 3p) 0.00231 1.43830 62 O 5 py Val( 2p) 1.77884 -0.38882 63 O 5 py Ryd( 3p) 0.00187 1.27847 64 O 5 pz Val( 2p) 1.54109 -0.38587 65 O 5 pz Ryd( 3p) 0.00170 1.43795 66 O 5 dxy Ryd( 3d) 0.00071 2.82414 67 O 5 dxz Ryd( 3d) 0.00096 3.03524 68 O 5 dyz Ryd( 3d) 0.00074 2.89986 69 O 5 dx2y2 Ryd( 3d) 0.00100 2.91312 70 O 5 dz2 Ryd( 3d) 0.00125 3.17421 71 O 6 S Cor( 1S) 1.99976 -18.99138 72 O 6 S Val( 2S) 1.69322 -0.95502 73 O 6 S Ryd( 3S) 0.00100 2.17170 74 O 6 px Val( 2p) 1.67811 -0.36364 75 O 6 px Ryd( 3p) 0.00100 1.23540 76 O 6 py Val( 2p) 1.47895 -0.28622 77 O 6 py Ryd( 3p) 0.00076 1.24393 78 O 6 pz Val( 2p) 1.75608 -0.33744 79 O 6 pz Ryd( 3p) 0.00172 1.23629 80 O 6 dxy Ryd( 3d) 0.00162 2.93326 81 O 6 dxz Ryd( 3d) 0.00139 3.23838 82 O 6 dyz Ryd( 3d) 0.00052 2.81168 83 O 6 dx2y2 Ryd( 3d) 0.00095 3.11322 84 O 6 dz2 Ryd( 3d) 0.00103 2.95550 85 O 7 S Cor( 1S) 1.99972 -19.09234 86 O 7 S Val( 2S) 1.62140 -0.94565 87 O 7 S Ryd( 3S) 0.00142 2.19673 88 O 7 px Val( 2p) 1.73717 -0.37841 89 O 7 px Ryd( 3p) 0.00258 1.34002 90 O 7 py Val( 2p) 1.74015 -0.38829 91 O 7 py Ryd( 3p) 0.00220 1.29902 92 O 7 pz Val( 2p) 1.46721 -0.36393 93 O 7 pz Ryd( 3p) 0.00116 1.49359 94 O 7 dxy Ryd( 3d) 0.00114 2.87567 95 O 7 dxz Ryd( 3d) 0.00069 2.98043 96 O 7 dyz Ryd( 3d) 0.00116 3.07050 97 O 7 dx2y2 Ryd( 3d) 0.00095 2.82200 98 O 7 dz2 Ryd( 3d) 0.00084 3.13263 99 O 8 S Cor( 1S) 1.99977 -18.97835 100 O 8 S Val( 2S) 1.69479 -0.94523 101 O 8 S Ryd( 3S) 0.00104 2.14324 102 O 8 px Val( 2p) 1.55113 -0.31116 103 O 8 px Ryd( 3p) 0.00074 1.18211 104 O 8 py Val( 2p) 1.61364 -0.30280 105 O 8 py Ryd( 3p) 0.00117 1.22341 106 O 8 pz Val( 2p) 1.71909 -0.33478 107 O 8 pz Ryd( 3p) 0.00152 1.19909 108 O 8 dxy Ryd( 3d) 0.00088 3.00756 109 O 8 dxz Ryd( 3d) 0.00111 3.15030 110 O 8 dyz Ryd( 3d) 0.00104 3.00250 111 O 8 dx2y2 Ryd( 3d) 0.00130 2.90028 112 O 8 dz2 Ryd( 3d) 0.00137 3.02657 113 C 9 S Cor( 1S) 1.99934 -10.16530 114 C 9 S Val( 2S) 1.10426 -0.25817 115 C 9 S Ryd( 3S) 0.00072 1.32045 116 C 9 px Val( 2p) 1.23569 -0.08931 117 C 9 px Ryd( 3p) 0.00323 0.69937 118 C 9 py Val( 2p) 1.23473 -0.08970 119 C 9 py Ryd( 3p) 0.00395 0.71656 120 C 9 pz Val( 2p) 1.06850 -0.07579 121 C 9 pz Ryd( 3p) 0.00163 0.57230 122 C 9 dxy Ryd( 3d) 0.00045 2.01537 123 C 9 dxz Ryd( 3d) 0.00029 1.87448 124 C 9 dyz Ryd( 3d) 0.00037 1.85441 125 C 9 dx2y2 Ryd( 3d) 0.00027 1.91203 126 C 9 dz2 Ryd( 3d) 0.00065 1.90072 127 H 10 S Val( 1S) 0.76522 0.10879 128 H 10 S Ryd( 2S) 0.00231 0.46894 129 H 10 px Ryd( 2p) 0.00031 1.90117 130 H 10 py Ryd( 2p) 0.00061 2.14121 131 H 10 pz Ryd( 2p) 0.00021 1.85512 132 H 11 S Val( 1S) 0.75048 0.11547 133 H 11 S Ryd( 2S) 0.00164 0.47972 134 H 11 px Ryd( 2p) 0.00068 2.17989 135 H 11 py Ryd( 2p) 0.00023 1.82132 136 H 11 pz Ryd( 2p) 0.00030 1.86456 137 H 12 S Val( 1S) 0.76974 0.10448 138 H 12 S Ryd( 2S) 0.00152 0.51428 139 H 12 px Ryd( 2p) 0.00043 1.98345 140 H 12 py Ryd( 2p) 0.00054 2.11477 141 H 12 pz Ryd( 2p) 0.00016 1.78679 142 C 13 S Cor( 1S) 1.99935 -10.16287 143 C 13 S Val( 2S) 1.10494 -0.25583 144 C 13 S Ryd( 3S) 0.00073 1.31617 145 C 13 px Val( 2p) 1.23956 -0.08698 146 C 13 px Ryd( 3p) 0.00412 0.72614 147 C 13 py Val( 2p) 1.19443 -0.08300 148 C 13 py Ryd( 3p) 0.00207 0.65806 149 C 13 pz Val( 2p) 1.10434 -0.07670 150 C 13 pz Ryd( 3p) 0.00239 0.60579 151 C 13 dxy Ryd( 3d) 0.00037 1.92106 152 C 13 dxz Ryd( 3d) 0.00034 1.90447 153 C 13 dyz Ryd( 3d) 0.00055 1.89604 154 C 13 dx2y2 Ryd( 3d) 0.00040 1.95671 155 C 13 dz2 Ryd( 3d) 0.00036 1.88239 156 H 14 S Val( 1S) 0.76576 0.11099 157 H 14 S Ryd( 2S) 0.00233 0.47189 158 H 14 px Ryd( 2p) 0.00031 1.90572 159 H 14 py Ryd( 2p) 0.00068 2.20747 160 H 14 pz Ryd( 2p) 0.00014 1.78784 161 H 15 S Val( 1S) 0.75642 0.11279 162 H 15 S Ryd( 2S) 0.00153 0.48120 163 H 15 px Ryd( 2p) 0.00042 1.94878 164 H 15 py Ryd( 2p) 0.00033 1.90448 165 H 15 pz Ryd( 2p) 0.00045 2.01270 166 H 16 S Val( 1S) 0.76034 0.11454 167 H 16 S Ryd( 2S) 0.00157 0.46653 168 H 16 px Ryd( 2p) 0.00073 2.23342 169 H 16 py Ryd( 2p) 0.00020 1.79317 170 H 16 pz Ryd( 2p) 0.00022 1.85561 171 H 17 S Val( 1S) 0.73366 0.13511 172 H 17 S Ryd( 2S) 0.00787 0.67357 173 H 17 px Ryd( 2p) 0.00029 1.94062 174 H 17 py Ryd( 2p) 0.00081 2.25781 175 H 17 pz Ryd( 2p) 0.00022 2.04887 176 H 18 S Val( 1S) 0.73005 0.13132 177 H 18 S Ryd( 2S) 0.00437 0.61868 178 H 18 px Ryd( 2p) 0.00046 1.93084 179 H 18 py Ryd( 2p) 0.00076 2.26346 180 H 18 pz Ryd( 2p) 0.00010 2.00145 181 C 19 S Cor( 1S) 1.99926 -10.31737 182 C 19 S Val( 2S) 0.77802 -0.13204 183 C 19 S Ryd( 3S) 0.00853 0.97056 184 C 19 px Val( 2p) 0.82817 0.01415 185 C 19 px Ryd( 3p) 0.02068 0.74431 186 C 19 py Val( 2p) 0.70935 -0.01323 187 C 19 py Ryd( 3p) 0.00698 0.68768 188 C 19 pz Val( 2p) 0.73817 -0.05910 189 C 19 pz Ryd( 3p) 0.00524 0.68762 190 C 19 dxy Ryd( 3d) 0.00400 1.93147 191 C 19 dxz Ryd( 3d) 0.00439 1.75774 192 C 19 dyz Ryd( 3d) 0.00226 1.90451 193 C 19 dx2y2 Ryd( 3d) 0.00458 1.96574 194 C 19 dz2 Ryd( 3d) 0.00245 1.68852 195 C 20 S Cor( 1S) 1.99918 -10.18130 196 C 20 S Val( 2S) 1.06525 -0.25822 197 C 20 S Ryd( 3S) 0.00078 1.49966 198 C 20 px Val( 2p) 1.10411 -0.10358 199 C 20 px Ryd( 3p) 0.00274 0.69424 200 C 20 py Val( 2p) 1.21625 -0.10833 201 C 20 py Ryd( 3p) 0.00320 0.86021 202 C 20 pz Val( 2p) 1.16856 -0.10149 203 C 20 pz Ryd( 3p) 0.00243 0.70974 204 C 20 dxy Ryd( 3d) 0.00069 1.91145 205 C 20 dxz Ryd( 3d) 0.00060 1.90383 206 C 20 dyz Ryd( 3d) 0.00061 2.10175 207 C 20 dx2y2 Ryd( 3d) 0.00063 1.89408 208 C 20 dz2 Ryd( 3d) 0.00049 1.73351 209 C 21 S Cor( 1S) 1.99916 -10.25103 210 C 21 S Val( 2S) 1.02710 -0.26028 211 C 21 S Ryd( 3S) 0.00175 1.33543 212 C 21 px Val( 2p) 0.78640 -0.05401 213 C 21 px Ryd( 3p) 0.00463 0.63583 214 C 21 py Val( 2p) 1.10513 -0.10162 215 C 21 py Ryd( 3p) 0.00430 0.81421 216 C 21 pz Val( 2p) 1.13180 -0.10573 217 C 21 pz Ryd( 3p) 0.00266 0.69969 218 C 21 dxy Ryd( 3d) 0.00142 1.80901 219 C 21 dxz Ryd( 3d) 0.00157 1.90080 220 C 21 dyz Ryd( 3d) 0.00065 1.83080 221 C 21 dx2y2 Ryd( 3d) 0.00178 1.91470 222 C 21 dz2 Ryd( 3d) 0.00116 1.86806 223 C 22 S Cor( 1S) 1.99928 -10.17391 224 C 22 S Val( 2S) 1.03503 -0.23520 225 C 22 S Ryd( 3S) 0.00072 1.44451 226 C 22 px Val( 2p) 1.14336 -0.08207 227 C 22 px Ryd( 3p) 0.00315 0.74632 228 C 22 py Val( 2p) 1.22173 -0.09212 229 C 22 py Ryd( 3p) 0.00501 0.81273 230 C 22 pz Val( 2p) 1.03079 -0.06864 231 C 22 pz Ryd( 3p) 0.00221 0.65206 232 C 22 dxy Ryd( 3d) 0.00036 1.79252 233 C 22 dxz Ryd( 3d) 0.00085 1.90388 234 C 22 dyz Ryd( 3d) 0.00061 1.81783 235 C 22 dx2y2 Ryd( 3d) 0.00071 2.09015 236 C 22 dz2 Ryd( 3d) 0.00075 1.94990 237 C 23 S Cor( 1S) 1.99926 -10.18027 238 C 23 S Val( 2S) 1.04226 -0.25028 239 C 23 S Ryd( 3S) 0.00088 1.42616 240 C 23 px Val( 2p) 1.18762 -0.10046 241 C 23 px Ryd( 3p) 0.00321 0.76825 242 C 23 py Val( 2p) 1.06561 -0.08656 243 C 23 py Ryd( 3p) 0.00165 0.61897 244 C 23 pz Val( 2p) 1.16103 -0.09723 245 C 23 pz Ryd( 3p) 0.00366 0.71410 246 C 23 dxy Ryd( 3d) 0.00081 1.86299 247 C 23 dxz Ryd( 3d) 0.00037 1.84439 248 C 23 dyz Ryd( 3d) 0.00069 1.83290 249 C 23 dx2y2 Ryd( 3d) 0.00062 1.95700 250 C 23 dz2 Ryd( 3d) 0.00074 2.00586 251 C 24 S Cor( 1S) 1.99926 -10.17077 252 C 24 S Val( 2S) 1.03109 -0.23342 253 C 24 S Ryd( 3S) 0.00076 1.46566 254 C 24 px Val( 2p) 1.23542 -0.09406 255 C 24 px Ryd( 3p) 0.00395 0.84228 256 C 24 py Val( 2p) 1.06725 -0.07468 257 C 24 py Ryd( 3p) 0.00242 0.68138 258 C 24 pz Val( 2p) 1.10581 -0.08063 259 C 24 pz Ryd( 3p) 0.00302 0.68983 260 C 24 dxy Ryd( 3d) 0.00053 1.92099 261 C 24 dxz Ryd( 3d) 0.00060 1.96209 262 C 24 dyz Ryd( 3d) 0.00074 1.88043 263 C 24 dx2y2 Ryd( 3d) 0.00078 1.92893 264 C 24 dz2 Ryd( 3d) 0.00067 1.88860 265 H 25 S Val( 1S) 0.72297 0.13856 266 H 25 S Ryd( 2S) 0.00298 0.52085 267 H 25 px Ryd( 2p) 0.00025 1.84887 268 H 25 py Ryd( 2p) 0.00061 2.10772 269 H 25 pz Ryd( 2p) 0.00031 2.02659 270 H 26 S Val( 1S) 0.77666 0.09990 271 H 26 S Ryd( 2S) 0.00224 0.46855 272 H 26 px Ryd( 2p) 0.00073 2.23160 273 H 26 py Ryd( 2p) 0.00020 1.89229 274 H 26 pz Ryd( 2p) 0.00021 1.83245 275 H 27 S Val( 1S) 0.80119 0.06439 276 H 27 S Ryd( 2S) 0.00264 0.49276 277 H 27 px Ryd( 2p) 0.00032 1.90250 278 H 27 py Ryd( 2p) 0.00022 1.84162 279 H 27 pz Ryd( 2p) 0.00069 2.12093 280 H 28 S Val( 1S) 0.76766 0.08917 281 H 28 S Ryd( 2S) 0.00222 0.45959 282 H 28 px Ryd( 2p) 0.00079 2.24115 283 H 28 py Ryd( 2p) 0.00018 1.83062 284 H 28 pz Ryd( 2p) 0.00018 1.85016 285 H 29 S Val( 1S) 0.75731 0.08581 286 H 29 S Ryd( 2S) 0.00157 0.49565 287 H 29 px Ryd( 2p) 0.00033 1.91534 288 H 29 py Ryd( 2p) 0.00047 2.05353 289 H 29 pz Ryd( 2p) 0.00042 1.99452 290 H 30 S Val( 1S) 0.77381 0.09290 291 H 30 S Ryd( 2S) 0.00142 0.41866 292 H 30 px Ryd( 2p) 0.00015 1.77978 293 H 30 py Ryd( 2p) 0.00075 2.21902 294 H 30 pz Ryd( 2p) 0.00026 1.82933 295 H 31 S Val( 1S) 0.73570 0.14413 296 H 31 S Ryd( 2S) 0.00359 0.53610 297 H 31 px Ryd( 2p) 0.00021 1.86051 298 H 31 py Ryd( 2p) 0.00087 2.34122 299 H 31 pz Ryd( 2p) 0.00014 1.81792 300 H 32 S Val( 1S) 0.76681 0.10006 301 H 32 S Ryd( 2S) 0.00242 0.45710 302 H 32 px Ryd( 2p) 0.00028 1.89915 303 H 32 py Ryd( 2p) 0.00015 1.80619 304 H 32 pz Ryd( 2p) 0.00069 2.21014 305 H 33 S Val( 1S) 0.75674 0.11521 306 H 33 S Ryd( 2S) 0.00180 0.46321 307 H 33 px Ryd( 2p) 0.00045 2.03925 308 H 33 py Ryd( 2p) 0.00031 1.93105 309 H 33 pz Ryd( 2p) 0.00038 1.99236 310 H 34 S Val( 1S) 0.76424 0.11726 311 H 34 S Ryd( 2S) 0.00361 0.62335 312 H 34 px Ryd( 2p) 0.00068 2.27975 313 H 34 py Ryd( 2p) 0.00024 1.86597 314 H 34 pz Ryd( 2p) 0.00020 1.85972 315 O 35 S Cor( 1S) 1.99972 -19.10595 316 O 35 S Val( 2S) 1.61764 -0.95497 317 O 35 S Ryd( 3S) 0.00135 2.13204 318 O 35 px Val( 2p) 1.62823 -0.38325 319 O 35 px Ryd( 3p) 0.00190 1.47549 320 O 35 py Val( 2p) 1.61528 -0.38837 321 O 35 py Ryd( 3p) 0.00115 1.36406 322 O 35 pz Val( 2p) 1.72491 -0.39294 323 O 35 pz Ryd( 3p) 0.00177 1.27483 324 O 35 dxy Ryd( 3d) 0.00083 2.96418 325 O 35 dxz Ryd( 3d) 0.00072 2.86534 326 O 35 dyz Ryd( 3d) 0.00080 3.04002 327 O 35 dx2y2 Ryd( 3d) 0.00127 3.05391 328 O 35 dz2 Ryd( 3d) 0.00082 2.85707 329 O 36 S Cor( 1S) 1.99974 -18.99342 330 O 36 S Val( 2S) 1.69129 -0.95839 331 O 36 S Ryd( 3S) 0.00091 2.14226 332 O 36 px Val( 2p) 1.66287 -0.37295 333 O 36 px Ryd( 3p) 0.00089 1.29344 334 O 36 py Val( 2p) 1.68051 -0.32282 335 O 36 py Ryd( 3p) 0.00165 1.30501 336 O 36 pz Val( 2p) 1.57947 -0.30247 337 O 36 pz Ryd( 3p) 0.00110 1.23500 338 O 36 dxy Ryd( 3d) 0.00154 3.15653 339 O 36 dxz Ryd( 3d) 0.00167 3.00334 340 O 36 dyz Ryd( 3d) 0.00029 2.80061 341 O 36 dx2y2 Ryd( 3d) 0.00139 3.17917 342 O 36 dz2 Ryd( 3d) 0.00046 2.91070 343 C 37 S Cor( 1S) 1.99927 -10.31655 344 C 37 S Val( 2S) 0.77309 -0.12779 345 C 37 S Ryd( 3S) 0.00818 0.97805 346 C 37 px Val( 2p) 0.78711 -0.05866 347 C 37 px Ryd( 3p) 0.00642 0.72396 348 C 37 py Val( 2p) 0.77929 0.01427 349 C 37 py Ryd( 3p) 0.01851 0.74402 350 C 37 pz Val( 2p) 0.71453 -0.00947 351 C 37 pz Ryd( 3p) 0.00733 0.67038 352 C 37 dxy Ryd( 3d) 0.00474 1.83659 353 C 37 dxz Ryd( 3d) 0.00243 1.90277 354 C 37 dyz Ryd( 3d) 0.00405 1.94104 355 C 37 dx2y2 Ryd( 3d) 0.00226 1.82381 356 C 37 dz2 Ryd( 3d) 0.00429 1.73924 357 C 38 S Cor( 1S) 1.99919 -10.18854 358 C 38 S Val( 2S) 1.06642 -0.26506 359 C 38 S Ryd( 3S) 0.00080 1.49433 360 C 38 px Val( 2p) 1.16431 -0.11047 361 C 38 px Ryd( 3p) 0.00269 0.66695 362 C 38 py Val( 2p) 1.10935 -0.10473 363 C 38 py Ryd( 3p) 0.00239 0.70435 364 C 38 pz Val( 2p) 1.21010 -0.11409 365 C 38 pz Ryd( 3p) 0.00290 0.83302 366 C 38 dxy Ryd( 3d) 0.00071 1.89337 367 C 38 dxz Ryd( 3d) 0.00059 2.05279 368 C 38 dyz Ryd( 3d) 0.00073 1.91456 369 C 38 dx2y2 Ryd( 3d) 0.00043 1.80826 370 C 38 dz2 Ryd( 3d) 0.00050 1.79402 371 C 39 S Cor( 1S) 1.99916 -10.24797 372 C 39 S Val( 2S) 1.02741 -0.25689 373 C 39 S Ryd( 3S) 0.00172 1.33539 374 C 39 px Val( 2p) 1.17148 -0.10543 375 C 39 px Ryd( 3p) 0.00255 0.72865 376 C 39 py Val( 2p) 0.72946 -0.04494 377 C 39 py Ryd( 3p) 0.00456 0.60606 378 C 39 pz Val( 2p) 1.12140 -0.10077 379 C 39 pz Ryd( 3p) 0.00447 0.82217 380 C 39 dxy Ryd( 3d) 0.00133 1.79348 381 C 39 dxz Ryd( 3d) 0.00051 1.82863 382 C 39 dyz Ryd( 3d) 0.00148 1.79134 383 C 39 dx2y2 Ryd( 3d) 0.00193 1.96108 384 C 39 dz2 Ryd( 3d) 0.00134 1.97732 385 C 40 S Cor( 1S) 1.99929 -10.18382 386 C 40 S Val( 2S) 1.03562 -0.24431 387 C 40 S Ryd( 3S) 0.00068 1.43335 388 C 40 px Val( 2p) 1.08866 -0.08343 389 C 40 px Ryd( 3p) 0.00248 0.66475 390 C 40 py Val( 2p) 1.10088 -0.08659 391 C 40 py Ryd( 3p) 0.00223 0.69532 392 C 40 pz Val( 2p) 1.20414 -0.09850 393 C 40 pz Ryd( 3p) 0.00485 0.80652 394 C 40 dxy Ryd( 3d) 0.00101 1.97926 395 C 40 dxz Ryd( 3d) 0.00050 1.79459 396 C 40 dyz Ryd( 3d) 0.00041 1.78169 397 C 40 dx2y2 Ryd( 3d) 0.00061 1.84496 398 C 40 dz2 Ryd( 3d) 0.00078 2.07834 399 C 41 S Cor( 1S) 1.99925 -10.17376 400 C 41 S Val( 2S) 1.04209 -0.24394 401 C 41 S Ryd( 3S) 0.00089 1.43918 402 C 41 px Val( 2p) 1.20406 -0.09354 403 C 41 px Ryd( 3p) 0.00427 0.78127 404 C 41 py Val( 2p) 1.15222 -0.09202 405 C 41 py Ryd( 3p) 0.00290 0.71938 406 C 41 pz Val( 2p) 1.05931 -0.07975 407 C 41 pz Ryd( 3p) 0.00172 0.62675 408 C 41 dxy Ryd( 3d) 0.00042 1.84184 409 C 41 dxz Ryd( 3d) 0.00063 1.82021 410 C 41 dyz Ryd( 3d) 0.00084 1.88232 411 C 41 dx2y2 Ryd( 3d) 0.00058 2.04335 412 C 41 dz2 Ryd( 3d) 0.00075 1.96065 413 C 42 S Cor( 1S) 1.99926 -10.16691 414 C 42 S Val( 2S) 1.03178 -0.23122 415 C 42 S Ryd( 3S) 0.00078 1.47249 416 C 42 px Val( 2p) 1.09451 -0.07458 417 C 42 px Ryd( 3p) 0.00277 0.67312 418 C 42 py Val( 2p) 1.24715 -0.09469 419 C 42 py Ryd( 3p) 0.00486 0.87214 420 C 42 pz Val( 2p) 1.07274 -0.07381 421 C 42 pz Ryd( 3p) 0.00223 0.68631 422 C 42 dxy Ryd( 3d) 0.00061 2.00323 423 C 42 dxz Ryd( 3d) 0.00070 1.84801 424 C 42 dyz Ryd( 3d) 0.00057 1.93976 425 C 42 dx2y2 Ryd( 3d) 0.00058 1.88700 426 C 42 dz2 Ryd( 3d) 0.00083 1.92182 427 H 43 S Val( 1S) 0.73603 0.11869 428 H 43 S Ryd( 2S) 0.00229 0.45402 429 H 43 px Ryd( 2p) 0.00026 1.92420 430 H 43 py Ryd( 2p) 0.00036 1.90892 431 H 43 pz Ryd( 2p) 0.00050 2.07823 432 H 44 S Val( 1S) 0.77432 0.09513 433 H 44 S Ryd( 2S) 0.00233 0.46162 434 H 44 px Ryd( 2p) 0.00035 1.95221 435 H 44 py Ryd( 2p) 0.00056 2.09779 436 H 44 pz Ryd( 2p) 0.00021 1.88303 437 H 45 S Val( 1S) 0.80350 0.06493 438 H 45 S Ryd( 2S) 0.00271 0.49494 439 H 45 px Ryd( 2p) 0.00084 2.25040 440 H 45 py Ryd( 2p) 0.00016 1.78127 441 H 45 pz Ryd( 2p) 0.00022 1.84097 442 H 46 S Val( 1S) 0.77212 0.09011 443 H 46 S Ryd( 2S) 0.00219 0.46404 444 H 46 px Ryd( 2p) 0.00022 1.90072 445 H 46 py Ryd( 2p) 0.00074 2.21169 446 H 46 pz Ryd( 2p) 0.00018 1.83030 447 H 47 S Val( 1S) 0.75348 0.08465 448 H 47 S Ryd( 2S) 0.00158 0.48796 449 H 47 px Ryd( 2p) 0.00054 2.05404 450 H 47 py Ryd( 2p) 0.00023 1.85202 451 H 47 pz Ryd( 2p) 0.00046 2.02749 452 H 48 S Val( 1S) 0.77219 0.09785 453 H 48 S Ryd( 2S) 0.00143 0.42233 454 H 48 px Ryd( 2p) 0.00029 1.86052 455 H 48 py Ryd( 2p) 0.00010 1.74730 456 H 48 pz Ryd( 2p) 0.00077 2.23461 457 H 49 S Val( 1S) 0.75888 0.11018 458 H 49 S Ryd( 2S) 0.00189 0.46064 459 H 49 px Ryd( 2p) 0.00016 1.80789 460 H 49 py Ryd( 2p) 0.00018 1.82474 461 H 49 pz Ryd( 2p) 0.00080 2.29838 462 H 50 S Val( 1S) 0.75254 0.12320 463 H 50 S Ryd( 2S) 0.00398 0.54169 464 H 50 px Ryd( 2p) 0.00082 2.31274 465 H 50 py Ryd( 2p) 0.00018 1.85829 466 H 50 pz Ryd( 2p) 0.00013 1.81653 467 H 51 S Val( 1S) 0.76015 0.11305 468 H 51 S Ryd( 2S) 0.00180 0.46432 469 H 51 px Ryd( 2p) 0.00026 1.89020 470 H 51 py Ryd( 2p) 0.00057 2.14218 471 H 51 pz Ryd( 2p) 0.00030 1.93542 472 H 52 S Val( 1S) 0.74651 0.13794 473 H 52 S Ryd( 2S) 0.00450 0.65017 474 H 52 px Ryd( 2p) 0.00048 1.99329 475 H 52 py Ryd( 2p) 0.00057 2.16963 476 H 52 pz Ryd( 2p) 0.00017 1.86443 477 O 53 S Cor( 1S) 1.99972 -19.10375 478 O 53 S Val( 2S) 1.61533 -0.95177 479 O 53 S Ryd( 3S) 0.00135 2.12859 480 O 53 px Val( 2p) 1.78094 -0.39733 481 O 53 px Ryd( 3p) 0.00199 1.28633 482 O 53 py Val( 2p) 1.57041 -0.37339 483 O 53 py Ryd( 3p) 0.00161 1.50415 484 O 53 pz Val( 2p) 1.61615 -0.38849 485 O 53 pz Ryd( 3p) 0.00119 1.35521 486 O 53 dxy Ryd( 3d) 0.00070 2.86554 487 O 53 dxz Ryd( 3d) 0.00091 2.99069 488 O 53 dyz Ryd( 3d) 0.00072 3.00315 489 O 53 dx2y2 Ryd( 3d) 0.00106 2.95848 490 O 53 dz2 Ryd( 3d) 0.00106 2.98460 491 O 54 S Cor( 1S) 1.99975 -18.99050 492 O 54 S Val( 2S) 1.69156 -0.95705 493 O 54 S Ryd( 3S) 0.00095 2.12504 494 O 54 px Val( 2p) 1.61710 -0.30434 495 O 54 px Ryd( 3p) 0.00131 1.30641 496 O 54 py Val( 2p) 1.60928 -0.36599 497 O 54 py Ryd( 3p) 0.00085 1.22900 498 O 54 pz Val( 2p) 1.69108 -0.32181 499 O 54 pz Ryd( 3p) 0.00170 1.23790 500 O 54 dxy Ryd( 3d) 0.00156 3.02595 501 O 54 dxz Ryd( 3d) 0.00035 2.79421 502 O 54 dyz Ryd( 3d) 0.00150 3.15011 503 O 54 dx2y2 Ryd( 3d) 0.00120 3.16640 504 O 54 dz2 Ryd( 3d) 0.00078 2.91441 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.86452 1.99925 3.07728 0.05895 5.13548 C 2 -0.00562 1.99895 3.98682 0.01984 6.00562 C 3 0.87078 1.99924 3.06888 0.06110 5.12922 C 4 -0.00770 1.99895 3.98888 0.01987 6.00770 O 5 -0.58425 1.99972 6.57262 0.01191 8.58425 O 6 -0.61610 1.99976 6.60636 0.00998 8.61610 O 7 -0.57780 1.99972 6.56594 0.01215 8.57780 O 8 -0.58861 1.99977 6.57865 0.01019 8.58861 C 9 -0.65409 1.99934 4.64318 0.01156 6.65409 H 10 0.23133 0.00000 0.76522 0.00344 0.76867 H 11 0.24668 0.00000 0.75048 0.00284 0.75332 H 12 0.22761 0.00000 0.76974 0.00266 0.77239 C 13 -0.65393 1.99935 4.64327 0.01132 6.65393 H 14 0.23077 0.00000 0.76576 0.00347 0.76923 H 15 0.24084 0.00000 0.75642 0.00274 0.75916 H 16 0.23695 0.00000 0.76034 0.00272 0.76305 H 17 0.25716 0.00000 0.73366 0.00918 0.74284 H 18 0.26426 0.00000 0.73005 0.00569 0.73574 C 19 0.88790 1.99926 3.05372 0.05912 5.11210 C 20 -0.56553 1.99918 4.55417 0.01218 6.56553 C 21 -0.06951 1.99916 4.05043 0.01992 6.06951 C 22 -0.44456 1.99928 4.43092 0.01436 6.44456 C 23 -0.46841 1.99926 4.45652 0.01263 6.46841 C 24 -0.45231 1.99926 4.43957 0.01347 6.45231 H 25 0.27288 0.00000 0.72297 0.00415 0.72712 H 26 0.21997 0.00000 0.77666 0.00337 0.78003 H 27 0.19495 0.00000 0.80119 0.00386 0.80505 H 28 0.22897 0.00000 0.76766 0.00337 0.77103 H 29 0.23989 0.00000 0.75731 0.00280 0.76011 H 30 0.22361 0.00000 0.77381 0.00258 0.77639 H 31 0.25950 0.00000 0.73570 0.00480 0.74050 H 32 0.22965 0.00000 0.76681 0.00354 0.77035 H 33 0.24033 0.00000 0.75674 0.00293 0.75967 H 34 0.23104 0.00000 0.76424 0.00472 0.76896 O 35 -0.59639 1.99972 6.58606 0.01061 8.59639 O 36 -0.62377 1.99974 6.61413 0.00990 8.62377 C 37 0.88851 1.99927 3.05401 0.05821 5.11149 C 38 -0.56112 1.99919 4.55019 0.01174 6.56112 C 39 -0.06881 1.99916 4.04975 0.01989 6.06881 C 40 -0.44213 1.99929 4.42930 0.01354 6.44213 C 41 -0.46995 1.99925 4.45768 0.01301 6.46995 C 42 -0.45938 1.99926 4.44618 0.01394 6.45938 H 43 0.26056 0.00000 0.73603 0.00341 0.73944 H 44 0.22222 0.00000 0.77432 0.00346 0.77778 H 45 0.19257 0.00000 0.80350 0.00393 0.80743 H 46 0.22455 0.00000 0.77212 0.00333 0.77545 H 47 0.24371 0.00000 0.75348 0.00281 0.75629 H 48 0.22523 0.00000 0.77219 0.00258 0.77477 H 49 0.23809 0.00000 0.75888 0.00303 0.76191 H 50 0.24235 0.00000 0.75254 0.00512 0.75765 H 51 0.23692 0.00000 0.76015 0.00293 0.76308 H 52 0.24777 0.00000 0.74651 0.00572 0.75223 O 53 -0.59314 1.99972 6.58283 0.01060 8.59314 O 54 -0.61895 1.99975 6.60902 0.01019 8.61895 ======================================================================= * Total * -0.00000 51.98380 147.38081 0.63538 200.00000 Natural Population -------------------------------------------------------- Core 51.98380 ( 99.9689% of 52) Valence 147.38081 ( 99.5816% of 148) Natural Minimal Basis 199.36462 ( 99.6823% of 200) Natural Rydberg Basis 0.63538 ( 0.3177% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 1.00)2p( 2.99)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.69)2p( 4.91)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.94)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.88)3d( 0.01) C 9 [core]2S( 1.10)2p( 3.54)3p( 0.01) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.77) C 13 [core]2S( 1.10)2p( 3.54)3p( 0.01) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.73)2S( 0.01) H 18 1S( 0.73) C 19 [core]2S( 0.78)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.07)2p( 3.49)3p( 0.01) C 21 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.04)2p( 3.40)3p( 0.01) C 23 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 24 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 25 1S( 0.72) H 26 1S( 0.78) H 27 1S( 0.80) H 28 1S( 0.77) H 29 1S( 0.76) H 30 1S( 0.77) H 31 1S( 0.74) H 32 1S( 0.77) H 33 1S( 0.76) H 34 1S( 0.76) O 35 [core]2S( 1.62)2p( 4.97) O 36 [core]2S( 1.69)2p( 4.92)3d( 0.01) C 37 [core]2S( 0.77)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02) C 38 [core]2S( 1.07)2p( 3.48)3p( 0.01) C 39 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) C 40 [core]2S( 1.04)2p( 3.39)3p( 0.01) C 41 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 42 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 43 1S( 0.74) H 44 1S( 0.77) H 45 1S( 0.80) H 46 1S( 0.77) H 47 1S( 0.75) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.75) H 51 1S( 0.76) H 52 1S( 0.75) O 53 [core]2S( 1.62)2p( 4.97) O 54 [core]2S( 1.69)2p( 4.92)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 196.07312 3.92688 26 61 0 13 12 7 0.74 2(2) 1.90 196.20300 3.79700 26 62 0 12 14 8 0.15 3(3) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01 4(4) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15 5(5) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01 6(6) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15 7(7) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01 8(8) 1.90 195.93468 4.06532 26 62 0 12 13 8 0.15 9(9) 1.90 195.32777 4.67223 26 63 0 11 12 8 1.01 10(1) 1.80 197.27370 2.72630 26 58 0 16 1 6 0.15 11(2) 1.80 197.27370 2.72630 26 58 0 16 1 6 0.15 12(1) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15 13(2) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15 14(1) 1.60 197.27408 2.72592 26 58 0 16 0 6 0.15 15(2) 1.60 197.27408 2.72592 26 58 0 16 0 6 0.15 16(1) 1.50 197.27408 2.72592 26 58 0 16 0 6 0.15 17(2) 1.50 197.27408 2.72592 26 58 0 16 0 6 0.15 18(1) 1.70 197.27408 2.72592 26 58 0 16 0 6 0.15 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 -------------------------------------------------------- Core 51.98381 ( 99.969% of 52) Valence Lewis 145.29027 ( 98.169% of 148) ================== ============================ Total Lewis 197.27408 ( 98.637% of 200) ----------------------------------------------------- Valence non-Lewis 2.25891 ( 1.129% of 200) Rydberg non-Lewis 0.46702 ( 0.234% of 200) ================== ============================ Total non-Lewis 2.72592 ( 1.363% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98379) BD ( 1) C 1 - C 4 ( 47.65%) 0.6903* C 1 s( 38.74%)p 1.58( 61.19%)d 0.00( 0.07%) 0.0001 0.6213 -0.0374 0.4818 -0.0182 -0.5832 0.0131 0.1974 0.0112 -0.0201 0.0044 -0.0028 -0.0019 -0.0147 ( 52.35%) 0.7235* C 4 s( 26.62%)p 2.75( 73.31%)d 0.00( 0.07%) 0.0001 0.5159 -0.0067 -0.4997 -0.0124 0.6663 -0.0031 -0.1977 0.0149 -0.0188 0.0079 -0.0102 -0.0065 -0.0102 2. (1.99190) BD ( 1) C 1 - O 7 ( 29.94%) 0.5472* C 1 s( 27.39%)p 2.64( 72.28%)d 0.01( 0.33%) -0.0001 0.5232 0.0108 0.0048 -0.0240 0.2905 0.0405 -0.7973 -0.0230 0.0077 -0.0077 -0.0257 -0.0023 0.0498 ( 70.06%) 0.8370* O 7 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.07%) -0.0001 0.5747 0.0036 -0.0535 -0.0076 -0.2574 0.0074 0.7744 0.0086 -0.0019 0.0039 -0.0200 -0.0056 0.0172 3. (1.99462) BD ( 1) C 1 - O 8 ( 33.14%) 0.5757* C 1 s( 33.22%)p 2.00( 66.60%)d 0.01( 0.18%) -0.0003 0.5740 0.0524 -0.4328 -0.0452 0.4344 0.0339 0.5351 0.0202 -0.0188 -0.0263 0.0271 0.0013 0.0039 ( 66.86%) 0.8177* O 8 s( 43.57%)p 1.29( 56.34%)d 0.00( 0.09%) 0.0000 0.6598 0.0178 0.5347 0.0123 -0.2429 -0.0066 -0.4670 -0.0139 -0.0116 -0.0225 0.0132 0.0086 0.0027 4. (1.98933) BD ( 2) C 1 - O 8 ( 31.31%) 0.5596* C 1 s( 0.46%)p99.99( 98.99%)d 1.20( 0.55%) 0.0000 -0.0671 -0.0082 0.7577 -0.0143 0.6171 -0.0226 0.1847 -0.0144 -0.0063 0.0295 0.0381 -0.0527 0.0190 ( 68.69%) 0.8288* O 8 s( 0.51%)p99.99( 99.33%)d 0.31( 0.16%) -0.0000 -0.0713 -0.0010 0.6501 0.0043 0.7022 0.0053 0.2784 0.0037 0.0058 -0.0098 -0.0226 0.0288 -0.0105 5. (1.98332) BD ( 1) C 2 - C 3 ( 51.77%) 0.7195* C 2 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.07%) 0.0001 0.5156 -0.0062 0.7711 0.0092 -0.1149 -0.0044 0.3539 -0.0169 -0.0057 0.0190 -0.0028 0.0160 -0.0048 ( 48.23%) 0.6944* C 3 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%) 0.0001 0.6263 -0.0363 -0.6913 0.0239 0.1437 -0.0018 -0.3265 -0.0090 -0.0067 0.0125 -0.0003 0.0172 -0.0114 6. (1.98031) BD ( 1) C 2 - O 7 ( 30.78%) 0.5548* C 2 s( 18.19%)p 4.48( 81.51%)d 0.02( 0.30%) -0.0002 0.4260 0.0216 -0.4879 -0.0270 0.4677 0.0298 0.5972 -0.0076 -0.0229 -0.0324 0.0341 0.0008 0.0160 ( 69.22%) 0.8320* O 7 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%) -0.0001 0.5361 -0.0001 0.4562 -0.0066 -0.4777 0.0070 -0.5248 -0.0082 -0.0206 -0.0101 0.0101 -0.0041 -0.0077 7. (1.97999) BD ( 1) C 2 - C 13 ( 51.74%) 0.7193* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.04%) -0.0001 0.5504 0.0178 0.0242 -0.0176 0.4333 -0.0049 -0.7125 0.0106 0.0016 -0.0013 -0.0165 -0.0038 0.0091 ( 48.26%) 0.6947* C 13 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.05%) 0.0005 0.5335 0.0165 -0.0192 -0.0128 -0.4184 -0.0056 0.7341 0.0076 0.0004 -0.0009 -0.0163 -0.0045 0.0132 8. (1.96037) BD ( 1) C 2 - H 18 ( 63.66%) 0.7979* C 2 s( 24.93%)p 3.01( 75.04%)d 0.00( 0.03%) 0.0002 -0.4989 0.0184 0.4051 0.0078 0.7600 -0.0114 0.0912 0.0158 -0.0100 -0.0006 0.0025 0.0118 0.0101 ( 36.34%) 0.6029* H 18 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0074 -0.0187 -0.0304 -0.0045 9. (1.99219) BD ( 1) C 3 - O 5 ( 29.88%) 0.5466* C 3 s( 27.18%)p 2.67( 72.50%)d 0.01( 0.32%) -0.0001 0.5212 0.0119 0.0385 0.0397 -0.2181 -0.0082 0.8204 0.0357 0.0011 -0.0054 -0.0213 -0.0078 0.0518 ( 70.12%) 0.8374* O 5 s( 33.45%)p 1.99( 66.47%)d 0.00( 0.07%) -0.0001 0.5784 0.0035 0.0124 0.0112 0.1911 0.0018 -0.7924 -0.0059 -0.0022 0.0099 -0.0101 -0.0004 0.0231 10. (1.99435) BD ( 1) C 3 - O 6 ( 32.98%) 0.5742* C 3 s( 33.17%)p 2.01( 66.65%)d 0.01( 0.18%) -0.0003 0.5735 0.0527 0.7163 0.0593 0.0958 -0.0023 -0.3749 -0.0135 0.0080 -0.0311 -0.0013 0.0265 -0.0106 ( 67.02%) 0.8187* O 6 s( 44.20%)p 1.26( 55.71%)d 0.00( 0.09%) 0.0000 0.6646 0.0169 -0.6315 -0.0153 -0.0039 -0.0020 0.3974 0.0116 0.0020 -0.0237 -0.0000 0.0173 -0.0035 11. (1.98892) BD ( 2) C 3 - O 6 ( 30.24%) 0.5499* C 3 s( 0.11%)p99.99( 99.33%)d 5.33( 0.57%) 0.0000 -0.0326 -0.0007 0.0405 0.0026 0.9570 -0.0319 0.2733 -0.0048 0.0614 0.0162 -0.0358 -0.0022 -0.0188 ( 69.76%) 0.8352* O 6 s( 0.10%)p99.99( 99.74%)d 1.47( 0.15%) -0.0000 -0.0321 -0.0011 0.1174 0.0039 0.9598 0.0058 0.2499 -0.0006 -0.0327 -0.0062 0.0179 -0.0012 0.0093 12. (1.98083) BD ( 1) C 4 - O 5 ( 30.27%) 0.5502* C 4 s( 17.97%)p 4.55( 81.73%)d 0.02( 0.30%) -0.0002 0.4233 0.0226 0.7869 0.0379 0.1390 -0.0080 -0.4209 0.0130 0.0149 -0.0413 -0.0109 0.0310 -0.0062 ( 69.73%) 0.8350* O 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) -0.0002 0.5372 -0.0005 -0.7561 0.0080 -0.1342 -0.0054 0.3476 0.0087 0.0028 -0.0046 -0.0007 0.0230 -0.0111 13. (1.98028) BD ( 1) C 4 - C 9 ( 51.61%) 0.7184* C 4 s( 30.16%)p 2.31( 69.81%)d 0.00( 0.04%) -0.0000 0.5488 0.0182 0.1538 0.0097 -0.0660 -0.0084 0.8184 -0.0122 -0.0017 0.0074 -0.0003 0.0002 0.0180 ( 48.39%) 0.6956* C 9 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0005 0.5342 0.0162 -0.1301 0.0060 0.0851 -0.0091 -0.8304 -0.0114 -0.0008 0.0056 -0.0033 0.0004 0.0204 14. (1.96255) BD ( 1) C 4 - H 17 ( 63.55%) 0.7972* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.03%) -0.0002 0.5026 -0.0185 -0.3204 0.0084 -0.7290 -0.0037 -0.3351 0.0167 0.0096 0.0084 0.0121 -0.0053 -0.0023 ( 36.45%) 0.6038* H 17 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0092 0.0139 0.0305 0.0119 15. (1.98758) BD ( 1) C 9 - H 10 ( 61.70%) 0.7855* C 9 s( 23.82%)p 3.20( 76.15%)d 0.00( 0.03%) 0.0000 0.4880 -0.0055 0.3736 0.0006 0.7167 -0.0111 0.3285 0.0166 0.0102 0.0033 0.0078 -0.0075 -0.0057 ( 38.30%) 0.6189* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0128 -0.0253 -0.0121 16. (1.97872) BD ( 1) C 9 - H 11 ( 62.17%) 0.7885* C 9 s( 23.79%)p 3.20( 76.19%)d 0.00( 0.03%) 0.0000 0.4877 -0.0048 -0.7547 0.0098 -0.1306 0.0000 0.4182 0.0149 0.0041 -0.0093 -0.0019 0.0116 -0.0053 ( 37.83%) 0.6150* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0005 0.0274 0.0026 -0.0154 17. (1.98554) BD ( 1) C 9 - H 12 ( 61.39%) 0.7835* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) 0.0000 0.4882 -0.0026 0.5229 -0.0037 -0.6793 0.0085 0.1619 0.0149 -0.0136 0.0006 -0.0027 -0.0041 -0.0085 ( 38.61%) 0.6213* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0011 -0.0186 0.0231 -0.0059 18. (1.98767) BD ( 1) C 13 - H 14 ( 61.67%) 0.7853* C 13 s( 23.85%)p 3.19( 76.12%)d 0.00( 0.03%) 0.0000 0.4884 -0.0056 0.3763 -0.0061 0.7805 0.0023 0.1001 -0.0193 0.0111 0.0018 0.0047 -0.0078 -0.0073 ( 38.33%) 0.6191* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0132 -0.0277 -0.0030 19. (1.97978) BD ( 1) C 13 - H 15 ( 61.89%) 0.7867* C 13 s( 23.76%)p 3.21( 76.21%)d 0.00( 0.03%) 0.0000 0.4874 -0.0045 0.4533 -0.0034 -0.4473 0.0139 -0.5968 -0.0119 -0.0094 -0.0086 0.0104 -0.0013 0.0004 ( 38.11%) 0.6173* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0003 -0.0175 0.0147 0.0213 20. (1.98480) BD ( 1) C 13 - H 16 ( 61.84%) 0.7864* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) -0.0000 -0.4888 0.0030 0.8075 -0.0118 -0.1227 -0.0078 0.3058 0.0092 0.0023 -0.0074 -0.0003 -0.0133 0.0059 ( 38.16%) 0.6178* H 16 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0011 -0.0286 0.0052 -0.0104 21. (1.98608) BD ( 1) C 19 - C 20 ( 48.38%) 0.6956* C 19 s( 41.09%)p 1.43( 58.86%)d 0.00( 0.05%) 0.0001 0.6398 -0.0384 0.6418 -0.0299 0.3026 0.0089 -0.2892 -0.0200 0.0128 -0.0120 -0.0006 0.0141 -0.0062 ( 51.62%) 0.7184* C 20 s( 25.40%)p 2.94( 74.54%)d 0.00( 0.06%) 0.0002 0.5039 0.0047 -0.7077 -0.0162 -0.3381 -0.0011 0.3602 -0.0152 0.0155 -0.0137 -0.0055 0.0094 -0.0050 22. (1.99280) BD ( 1) C 19 - O 35 ( 29.65%) 0.5445* C 19 s( 26.35%)p 2.78( 73.32%)d 0.01( 0.33%) -0.0001 0.5132 0.0130 0.0411 -0.0326 -0.6950 -0.0345 0.4956 0.0250 -0.0097 0.0091 -0.0429 -0.0357 0.0034 ( 70.35%) 0.8388* O 35 s( 33.77%)p 1.96( 66.16%)d 0.00( 0.07%) -0.0001 0.5811 0.0018 -0.0481 -0.0092 0.6633 0.0042 -0.4682 -0.0027 0.0062 -0.0043 -0.0208 -0.0142 -0.0001 23. (1.99445) BD ( 1) C 19 - O 36 ( 32.65%) 0.5714* C 19 s( 32.40%)p 2.08( 67.40%)d 0.01( 0.20%) -0.0002 0.5665 0.0551 -0.7537 -0.0608 0.3025 0.0114 -0.1030 -0.0007 -0.0260 0.0096 0.0010 0.0293 -0.0203 ( 67.35%) 0.8207* O 36 s( 44.79%)p 1.23( 55.12%)d 0.00( 0.09%) 0.0000 0.6690 0.0170 0.6744 0.0147 -0.2667 -0.0073 0.1582 0.0042 -0.0177 0.0098 -0.0019 0.0173 -0.0123 24. (1.98934) BD ( 2) C 19 - O 36 ( 30.14%) 0.5490* C 19 s( 0.03%)p99.99( 99.38%)d20.90( 0.59%) 0.0000 -0.0147 -0.0083 0.1078 -0.0054 0.5721 -0.0220 0.8084 -0.0291 -0.0372 -0.0587 0.0142 -0.0238 -0.0184 ( 69.86%) 0.8358* O 36 s( 0.04%)p99.99( 99.81%)d 3.81( 0.15%) 0.0000 -0.0197 -0.0003 0.0632 0.0000 0.5881 0.0021 0.8051 0.0069 0.0198 0.0287 -0.0076 0.0106 0.0095 25. (1.97311) BD ( 1) C 20 - C 22 ( 51.50%) 0.7176* C 20 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) 0.0001 0.5308 0.0060 0.5436 0.0130 0.2782 0.0165 0.5866 -0.0183 0.0047 0.0129 0.0056 0.0066 0.0096 ( 48.50%) 0.6964* C 22 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.05%) 0.0003 0.5114 0.0085 -0.5598 0.0078 -0.3328 0.0116 -0.5594 -0.0244 0.0124 0.0156 0.0099 0.0056 0.0028 26. (1.97408) BD ( 1) C 20 - H 25 ( 63.69%) 0.7980* C 20 s( 24.05%)p 3.16( 75.93%)d 0.00( 0.02%) -0.0002 0.4904 -0.0005 -0.2326 0.0085 0.6470 -0.0138 -0.5350 -0.0044 -0.0076 0.0055 -0.0114 -0.0038 0.0021 ( 36.31%) 0.6026* H 25 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0032 0.0102 -0.0258 0.0181 27. (1.96436) BD ( 1) C 20 - H 29 ( 61.80%) 0.7861* C 20 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) 0.0002 -0.4720 0.0065 -0.3851 0.0006 0.6234 -0.0166 0.4891 0.0216 0.0069 0.0043 -0.0125 0.0094 0.0048 ( 38.20%) 0.6180* H 29 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0018 0.0144 -0.0194 -0.0205 28. (1.98756) BD ( 1) C 21 - C 23 ( 50.06%) 0.7075* C 21 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%) 0.0002 0.5568 0.0020 0.3756 0.0110 0.4679 -0.0240 0.5732 0.0152 0.0091 0.0102 0.0142 -0.0028 0.0037 ( 49.94%) 0.7067* C 23 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%) 0.0002 0.5160 0.0115 -0.4240 -0.0031 -0.4538 -0.0220 -0.5890 0.0050 0.0097 0.0139 0.0141 -0.0015 0.0051 29. (1.98595) BD ( 1) C 21 - H 27 ( 60.27%) 0.7763* C 21 s( 25.13%)p 2.98( 74.84%)d 0.00( 0.04%) 0.0000 -0.5009 0.0179 -0.4457 0.0009 0.0500 0.0324 0.7390 -0.0049 -0.0003 0.0147 -0.0008 -0.0021 -0.0123 ( 39.73%) 0.6303* H 27 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0044 0.0172 -0.0041 -0.0263 30. (1.98264) BD ( 1) C 21 - H 30 ( 61.32%) 0.7830* C 21 s( 24.74%)p 3.04( 75.23%)d 0.00( 0.04%) 0.0001 -0.4974 -0.0032 0.1742 0.0086 0.7999 -0.0134 -0.2853 0.0213 -0.0080 0.0042 0.0079 0.0142 0.0052 ( 38.68%) 0.6220* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0059 -0.0296 0.0100 31. (1.98868) BD ( 1) C 21 - O 35 ( 30.40%) 0.5513* C 21 s( 19.09%)p 4.22( 80.60%)d 0.02( 0.31%) 0.0000 0.4361 0.0265 -0.7903 -0.0466 0.3692 -0.0174 -0.2065 0.0020 -0.0351 0.0206 -0.0112 0.0280 -0.0228 ( 69.60%) 0.8343* O 35 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%) -0.0002 0.5496 0.0017 0.7577 -0.0071 -0.3090 -0.0134 0.1658 0.0069 -0.0055 0.0013 -0.0015 0.0210 -0.0130 32. (1.98482) BD ( 1) C 22 - C 24 ( 49.95%) 0.7068* C 22 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0002 0.5285 0.0062 -0.1411 0.0142 -0.2771 0.0203 0.7892 0.0128 0.0036 -0.0054 -0.0118 -0.0014 0.0151 ( 50.05%) 0.7074* C 24 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0002 0.5259 0.0059 0.1411 0.0127 0.2268 0.0281 -0.8066 0.0059 0.0014 -0.0052 -0.0073 -0.0017 0.0185 33. (1.98107) BD ( 1) C 22 - H 26 ( 61.19%) 0.7822* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) -0.0001 0.4749 -0.0073 0.8143 0.0020 -0.2196 0.0196 -0.2498 -0.0017 -0.0085 -0.0084 0.0015 0.0115 -0.0063 ( 38.81%) 0.6230* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0031 -0.0293 0.0053 0.0088 34. (1.97693) BD ( 1) C 22 - H 31 ( 63.15%) 0.7947* C 22 s( 23.27%)p 3.30( 76.71%)d 0.00( 0.03%) -0.0001 0.4823 -0.0046 -0.0533 0.0151 0.8736 -0.0093 -0.0256 -0.0027 -0.0029 -0.0007 -0.0002 -0.0142 -0.0088 ( 36.85%) 0.6071* H 31 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0044 0.0038 -0.0329 0.0023 35. (1.98249) BD ( 1) C 23 - C 24 ( 50.71%) 0.7121* C 23 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0003 0.5322 0.0056 -0.0518 0.0079 0.8330 0.0039 -0.1383 0.0246 -0.0024 0.0026 -0.0078 -0.0158 -0.0080 ( 49.29%) 0.7021* C 24 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%) 0.0003 0.5217 0.0081 0.0587 0.0092 -0.8426 -0.0037 0.1137 0.0304 -0.0022 0.0004 -0.0036 -0.0191 -0.0093 36. (1.97265) BD ( 1) C 23 - H 28 ( 61.46%) 0.7840* C 23 s( 22.24%)p 3.49( 77.72%)d 0.00( 0.03%) -0.0001 0.4716 -0.0083 0.8453 -0.0042 -0.2496 -0.0025 -0.0032 0.0193 -0.0107 -0.0023 0.0012 0.0115 -0.0088 ( 38.54%) 0.6208* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 -0.0304 0.0077 -0.0014 37. (1.97947) BD ( 1) C 23 - H 32 ( 61.63%) 0.7851* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%) -0.0001 0.4768 -0.0054 -0.3196 0.0173 -0.1923 -0.0013 0.7955 -0.0036 0.0028 -0.0101 -0.0067 0.0023 0.0120 ( 38.37%) 0.6194* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 0.0105 0.0065 -0.0286 38. (1.97623) BD ( 1) C 24 - H 33 ( 62.01%) 0.7875* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) -0.0001 0.4754 -0.0008 0.5781 -0.0189 0.4050 0.0024 0.5245 -0.0017 0.0087 0.0118 0.0083 0.0038 0.0009 ( 37.99%) 0.6163* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0192 -0.0156 -0.0188 39. (1.97641) BD ( 1) C 24 - H 34 ( 61.81%) 0.7862* C 24 s( 22.41%)p 3.46( 77.55%)d 0.00( 0.04%) 0.0001 -0.4733 0.0108 0.8008 -0.0136 -0.2707 -0.0158 -0.2452 -0.0173 0.0080 0.0068 -0.0030 -0.0132 0.0078 ( 38.19%) 0.6180* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0046 -0.0269 0.0122 0.0098 40. (1.98545) BD ( 1) C 37 - C 38 ( 48.06%) 0.6932* C 37 s( 40.56%)p 1.46( 59.38%)d 0.00( 0.06%) 0.0000 0.6358 -0.0369 -0.4851 -0.0052 -0.5011 0.0377 -0.3255 -0.0080 0.0171 0.0060 0.0131 -0.0017 -0.0087 ( 51.94%) 0.7207* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.05%) 0.0002 0.5069 0.0048 0.5668 -0.0102 0.5364 0.0204 0.3646 -0.0005 0.0154 0.0107 0.0130 0.0017 -0.0049 41. (1.99273) BD ( 1) C 37 - O 53 ( 29.77%) 0.5456* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%) -0.0001 0.5165 0.0108 0.4235 0.0308 -0.2160 0.0198 0.7078 0.0382 -0.0196 0.0348 -0.0253 0.0083 0.0312 ( 70.23%) 0.8380* O 53 s( 33.75%)p 1.96( 66.18%)d 0.00( 0.07%) -0.0001 0.5809 0.0022 -0.3904 0.0001 0.2080 0.0096 -0.6827 -0.0046 -0.0013 0.0209 -0.0014 0.0066 0.0146 42. (1.99425) BD ( 1) C 37 - O 54 ( 32.68%) 0.5716* C 37 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%) -0.0002 0.5662 0.0525 0.2174 0.0174 0.7197 0.0570 -0.3250 -0.0127 0.0171 -0.0113 -0.0245 -0.0285 -0.0141 ( 67.32%) 0.8205* O 54 s( 44.36%)p 1.25( 55.56%)d 0.00( 0.09%) 0.0000 0.6658 0.0175 -0.0474 0.0002 -0.7076 -0.0160 0.2287 0.0068 0.0040 -0.0035 -0.0161 -0.0219 -0.0099 43. (1.98957) BD ( 2) C 37 - O 54 ( 30.41%) 0.5515* C 37 s( 0.24%)p99.99( 99.17%)d 2.40( 0.59%) 0.0000 -0.0479 -0.0124 0.7296 -0.0276 -0.4212 0.0088 -0.5300 0.0172 0.0469 -0.0262 -0.0272 0.0373 0.0294 ( 69.59%) 0.8342* O 54 s( 0.36%)p99.99( 99.49%)d 0.41( 0.15%) 0.0000 -0.0602 -0.0018 0.7550 0.0047 -0.2949 -0.0052 -0.5813 -0.0041 -0.0248 0.0143 0.0163 -0.0153 -0.0129 44. (1.97453) BD ( 1) C 38 - C 40 ( 51.32%) 0.7164* C 38 s( 28.30%)p 2.53( 71.67%)d 0.00( 0.03%) 0.0001 0.5319 0.0067 0.3730 -0.0207 -0.7049 -0.0060 -0.2826 -0.0181 -0.0131 -0.0038 0.0069 -0.0045 -0.0099 ( 48.68%) 0.6977* C 40 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0003 0.5138 0.0085 -0.3497 -0.0246 0.7151 0.0017 0.3177 -0.0132 -0.0129 -0.0052 0.0137 -0.0102 -0.0068 45. (1.97558) BD ( 1) C 38 - H 43 ( 63.00%) 0.7937* C 38 s( 23.52%)p 3.25( 76.45%)d 0.00( 0.02%) 0.0002 -0.4850 0.0007 0.4043 0.0070 -0.4145 0.0053 0.6550 -0.0133 0.0066 -0.0079 0.0114 0.0013 -0.0030 ( 37.00%) 0.6083* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0143 0.0171 -0.0230 46. (1.96630) BD ( 1) C 38 - H 47 ( 62.01%) 0.7875* C 38 s( 22.38%)p 3.47( 77.59%)d 0.00( 0.03%) 0.0002 -0.4731 0.0066 0.6127 0.0189 0.2062 -0.0090 -0.5977 0.0166 -0.0031 0.0141 0.0026 -0.0040 -0.0087 ( 37.99%) 0.6164* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0017 -0.0246 -0.0067 0.0191 47. (1.98749) BD ( 1) C 39 - C 41 ( 50.20%) 0.7085* C 39 s( 31.12%)p 2.21( 68.84%)d 0.00( 0.04%) 0.0002 0.5579 0.0014 0.4444 0.0106 -0.5148 -0.0155 -0.4743 0.0244 -0.0108 -0.0112 0.0126 -0.0015 0.0011 ( 49.80%) 0.7057* C 41 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0003 0.5148 0.0116 -0.4496 0.0041 0.5645 0.0010 0.4615 0.0226 -0.0147 -0.0111 0.0130 -0.0027 -0.0010 48. (1.98599) BD ( 1) C 39 - H 45 ( 60.15%) 0.7756* C 39 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) 0.0000 -0.5001 0.0177 0.8417 -0.0037 0.1985 0.0016 -0.0167 -0.0328 -0.0063 -0.0006 -0.0007 -0.0166 0.0081 ( 39.85%) 0.6312* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0044 -0.0303 -0.0084 0.0031 49. (1.98248) BD ( 1) C 39 - H 48 ( 61.39%) 0.7835* C 39 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.04%) -0.0001 0.4980 0.0034 0.2997 -0.0169 0.0491 0.0150 0.8116 -0.0135 0.0014 0.0092 0.0042 0.0043 0.0157 ( 38.61%) 0.6213* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0106 -0.0014 -0.0300 50. (1.98853) BD ( 1) C 39 - O 53 ( 30.25%) 0.5500* C 39 s( 18.99%)p 4.25( 80.70%)d 0.02( 0.31%) 0.0000 0.4350 0.0268 0.0557 0.0151 0.8292 0.0437 -0.3373 0.0191 0.0040 -0.0004 -0.0344 -0.0408 -0.0149 ( 69.75%) 0.8352* O 53 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0002 0.5507 0.0013 -0.0804 0.0093 -0.7832 0.0049 0.2755 0.0140 0.0116 0.0003 -0.0035 -0.0188 -0.0117 51. (1.98516) BD ( 1) C 40 - C 42 ( 50.65%) 0.7117* C 40 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.04%) 0.0002 0.5329 0.0047 0.7924 0.0049 -0.1159 -0.0165 0.2711 -0.0222 -0.0040 0.0113 -0.0003 0.0142 -0.0064 ( 49.35%) 0.7025* C 42 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%) 0.0002 0.5221 0.0077 -0.8109 -0.0019 0.1219 -0.0141 -0.2312 -0.0288 -0.0058 0.0080 -0.0008 0.0171 -0.0079 52. (1.98198) BD ( 1) C 40 - H 44 ( 61.32%) 0.7831* C 40 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%) 0.0001 -0.4751 0.0068 0.4988 0.0018 0.6872 0.0024 -0.2292 0.0193 -0.0140 0.0039 0.0068 0.0036 0.0068 ( 38.68%) 0.6219* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0175 -0.0250 0.0063 53. (1.97879) BD ( 1) C 40 - H 49 ( 61.95%) 0.7871* C 40 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%) 0.0001 -0.4747 0.0039 0.0120 0.0064 -0.0436 0.0138 0.8787 -0.0079 -0.0006 0.0000 0.0023 0.0000 -0.0175 ( 38.05%) 0.6169* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0008 0.0005 -0.0312 54. (1.98191) BD ( 1) C 41 - C 42 ( 50.46%) 0.7103* C 41 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) 0.0003 0.5297 0.0058 -0.1192 0.0203 0.1028 -0.0151 -0.8328 -0.0045 -0.0030 0.0073 -0.0050 -0.0007 0.0176 ( 49.54%) 0.7039* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) 0.0003 0.5206 0.0072 0.0785 0.0256 -0.1111 -0.0186 0.8420 0.0023 -0.0013 0.0015 -0.0040 0.0009 0.0210 55. (1.97267) BD ( 1) C 41 - H 46 ( 61.23%) 0.7825* C 41 s( 22.18%)p 3.51( 77.78%)d 0.00( 0.03%) 0.0001 -0.4709 0.0082 0.2434 -0.0195 0.8145 0.0016 -0.2341 -0.0027 -0.0097 0.0044 0.0094 0.0099 0.0059 ( 38.77%) 0.6226* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0070 -0.0295 0.0072 56. (1.97826) BD ( 1) C 41 - H 50 ( 62.37%) 0.7897* C 41 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.03%) -0.0001 0.4816 -0.0056 0.8505 -0.0094 0.0798 -0.0144 0.1943 -0.0002 0.0035 0.0071 0.0010 0.0129 -0.0081 ( 37.63%) 0.6134* H 50 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0047 -0.0316 -0.0034 -0.0051 57. (1.97616) BD ( 1) C 42 - H 51 ( 61.84%) 0.7864* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) -0.0001 0.4738 -0.0006 0.3166 0.0051 -0.7085 0.0181 -0.4155 -0.0007 -0.0083 -0.0048 0.0113 -0.0080 -0.0033 ( 38.16%) 0.6178* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0125 0.0238 0.0154 58. (1.97538) BD ( 1) C 42 - H 52 ( 62.78%) 0.7923* C 42 s( 23.08%)p 3.33( 76.88%)d 0.00( 0.03%) -0.0001 0.4803 -0.0114 0.4847 0.0141 0.6852 -0.0204 -0.2523 -0.0127 0.0126 -0.0050 -0.0063 -0.0068 -0.0081 ( 37.22%) 0.6101* H 52 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0060 -0.0220 -0.0237 0.0086 59. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 60. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 61. (1.99924) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 62. (1.99896) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 63. (1.99972) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 64. (1.99976) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 65. (1.99972) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 66. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 67. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 68. (1.99935) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 69. (1.99926) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 70. (1.99918) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 71. (1.99916) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 72. (1.99928) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0003 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 73. (1.99926) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 74. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 75. (1.99972) CR ( 1) O 35 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 76. (1.99974) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 -0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 77. (1.99927) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 78. (1.99919) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 79. (1.99916) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 80. (1.99929) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 81. (1.99925) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 82. (1.99926) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 83. (1.99972) CR ( 1) O 53 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 84. (1.99975) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 85. (1.95707) LP ( 1) O 5 s( 37.57%)p 1.66( 62.39%)d 0.00( 0.04%) -0.0002 0.6129 0.0018 0.6528 -0.0021 -0.1095 0.0015 0.4310 -0.0019 0.0041 -0.0171 0.0016 -0.0102 0.0013 86. (1.79954) LP ( 2) O 5 s( 0.09%)p99.99( 99.84%)d 0.76( 0.07%) 0.0000 0.0296 -0.0032 -0.0335 0.0038 0.9658 0.0004 0.2540 -0.0005 -0.0169 -0.0044 -0.0169 -0.0033 -0.0085 87. (1.97198) LP ( 1) O 6 s( 55.69%)p 0.80( 44.29%)d 0.00( 0.02%) -0.0005 0.7462 -0.0099 0.5745 -0.0009 0.0415 0.0002 -0.3333 0.0019 -0.0012 0.0091 0.0016 -0.0087 0.0005 88. (1.84835) LP ( 2) O 6 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0093 0.0003 -0.5060 0.0065 0.2749 -0.0033 -0.8169 0.0078 -0.0060 0.0138 0.0059 0.0143 -0.0217 89. (1.95798) LP ( 1) O 7 s( 38.05%)p 1.63( 61.90%)d 0.00( 0.04%) -0.0002 0.6169 0.0017 -0.3958 0.0005 0.6202 -0.0021 -0.2788 0.0023 0.0129 -0.0075 0.0106 0.0066 0.0079 90. (1.80325) LP ( 2) O 7 s( 0.15%)p99.99( 99.79%)d 0.47( 0.07%) 0.0000 0.0380 -0.0036 0.7947 -0.0021 0.5658 0.0018 0.2147 0.0018 -0.0100 0.0129 0.0041 0.0196 0.0050 91. (1.97567) LP ( 1) O 8 s( 55.89%)p 0.79( 44.09%)d 0.00( 0.02%) -0.0005 0.7475 -0.0104 -0.4190 0.0014 0.2970 -0.0002 0.4208 -0.0037 0.0073 0.0090 -0.0055 -0.0021 -0.0022 92. (1.84281) LP ( 2) O 8 s( 0.04%)p99.99( 99.86%)d 2.75( 0.10%) -0.0001 0.0190 0.0002 0.3381 -0.0031 -0.5985 0.0063 0.7253 -0.0083 -0.0171 0.0074 0.0021 -0.0016 -0.0254 93. (1.95758) LP ( 1) O 35 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%) -0.0002 0.5999 0.0017 -0.6464 0.0027 -0.3483 0.0022 0.3173 -0.0012 -0.0132 0.0110 0.0047 -0.0070 0.0050 94. (1.80589) LP ( 2) O 35 s( 0.01%)p99.99( 99.92%)d 4.42( 0.06%) -0.0000 0.0115 0.0033 -0.0703 0.0019 -0.5851 -0.0013 -0.8074 0.0006 -0.0112 -0.0128 -0.0049 0.0072 0.0163 95. (1.96810) LP ( 1) O 36 s( 55.18%)p 0.81( 44.81%)d 0.00( 0.02%) -0.0004 0.7427 -0.0102 -0.6109 0.0005 0.2482 -0.0017 -0.1152 0.0016 0.0070 -0.0031 0.0029 -0.0072 0.0059 96. (1.85195) LP ( 2) O 36 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0081 0.0010 0.4082 -0.0050 0.7212 -0.0089 -0.5586 0.0033 0.0150 -0.0132 0.0097 0.0193 -0.0053 97. (1.95537) LP ( 1) O 53 s( 35.80%)p 1.79( 64.16%)d 0.00( 0.04%) -0.0002 0.5983 0.0015 0.4943 -0.0022 0.5032 -0.0030 0.3796 -0.0015 -0.0126 -0.0093 -0.0120 -0.0004 0.0022 98. (1.80492) LP ( 2) O 53 s( 0.10%)p99.99( 99.83%)d 0.62( 0.06%) 0.0000 0.0318 0.0030 -0.7721 0.0004 0.2984 -0.0009 0.5595 0.0020 0.0044 0.0037 -0.0119 0.0154 -0.0149 99. (1.96830) LP ( 1) O 54 s( 55.29%)p 0.81( 44.70%)d 0.00( 0.02%) -0.0005 0.7435 -0.0105 0.0979 -0.0006 0.6087 -0.0013 -0.2586 0.0020 -0.0027 -0.0003 0.0080 0.0088 0.0029 100. (1.85233) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0066 -0.0016 0.6457 -0.0078 0.2008 -0.0043 0.7360 -0.0064 -0.0186 0.0038 -0.0181 0.0027 0.0143 101. (0.02048) RY*( 1) C 1 s( 21.12%)p 3.72( 78.62%)d 0.01( 0.26%) -0.0000 -0.0601 0.4557 0.0397 -0.5922 -0.0284 0.4405 -0.0179 0.4886 0.0219 0.0185 -0.0313 -0.0051 -0.0270 102. (0.01212) RY*( 2) C 1 s( 0.12%)p99.99( 52.69%)d99.99( 47.19%) 0.0000 0.0335 -0.0070 -0.0075 0.1896 0.0364 -0.3979 -0.0485 0.5735 -0.3013 0.1694 -0.0130 -0.0224 -0.5931 103. (0.00674) RY*( 3) C 1 s( 0.46%)p 5.46( 2.53%)d99.99( 97.00%) 0.0000 0.0015 0.0681 -0.0488 -0.0918 -0.0444 -0.0412 -0.0244 -0.1012 -0.2752 0.5921 0.5973 -0.3783 0.2096 104. (0.00404) RY*( 4) C 1 s( 0.50%)p95.94( 47.54%)d99.99( 51.96%) -0.0000 0.0153 0.0687 0.0052 0.4572 -0.0006 -0.0180 0.0245 0.5152 0.2046 0.2442 -0.1600 0.0878 0.6204 105. (0.00334) RY*( 5) C 1 s( 26.51%)p 1.91( 50.52%)d 0.87( 22.97%) -0.0000 -0.0003 0.5149 0.0425 0.5493 -0.0024 0.4139 -0.0072 -0.1740 -0.1957 -0.0409 0.2401 0.2998 -0.2053 106. (0.00272) RY*( 6) C 1 s( 22.89%)p 1.64( 37.60%)d 1.73( 39.51%) -0.0000 0.0097 0.4784 0.0202 -0.0929 -0.0352 -0.6036 -0.0219 0.0300 0.1004 -0.4605 0.3571 0.0537 0.2062 107. (0.00096) RY*( 7) C 1 s( 28.11%)p 0.62( 17.38%)d 1.94( 54.51%) -0.0000 0.0141 0.5300 0.0014 -0.0069 -0.0147 -0.2508 0.0224 -0.3318 0.0015 0.3405 -0.6082 -0.2395 -0.0441 108. (0.00034) RY*( 8) C 1 s( 0.18%)p76.16( 13.77%)d99.99( 86.05%) -0.0000 0.0021 0.0425 -0.0112 0.2860 -0.0171 0.2056 -0.0048 0.1149 0.1701 -0.3639 0.0171 -0.8305 -0.0957 109. (0.00005) RY*( 9) C 1 s( 0.29%)p 0.94( 0.28%)d99.99( 99.43%) 110. (0.00409) RY*( 1) C 2 s( 8.35%)p 9.10( 76.04%)d 1.87( 15.61%) -0.0000 -0.0112 0.2888 0.0262 -0.6624 -0.0315 0.2157 0.0082 0.5228 0.1637 0.0266 -0.0030 -0.0736 0.3509 111. (0.00289) RY*( 2) C 2 s( 3.26%)p28.64( 93.47%)d 1.00( 3.26%) 0.0000 0.0217 0.1793 -0.0192 0.3037 -0.0102 -0.7368 0.0229 0.5465 -0.0030 -0.1214 -0.0745 0.0666 0.0888 112. (0.00192) RY*( 3) C 2 s( 15.27%)p 1.36( 20.72%)d 4.19( 64.01%) -0.0000 -0.0128 0.3906 0.0044 -0.0736 -0.0253 -0.0978 -0.0161 -0.4374 -0.0412 -0.3399 -0.0271 0.5899 0.4173 113. (0.00166) RY*( 4) C 2 s( 8.26%)p 7.08( 58.53%)d 4.02( 33.21%) -0.0000 0.0057 0.2874 0.0055 0.4460 -0.0045 0.5461 0.0031 0.2968 0.2258 -0.3480 -0.3004 0.1371 -0.2258 114. (0.00130) RY*( 5) C 2 s( 2.23%)p 5.60( 12.48%)d38.25( 85.29%) 0.0000 -0.0043 0.1493 -0.0170 -0.3381 0.0007 -0.0875 0.0108 0.0493 -0.4063 0.2275 -0.4762 0.3438 -0.5395 115. (0.00081) RY*( 6) C 2 s( 23.24%)p 0.50( 11.69%)d 2.80( 65.07%) 0.0000 0.0038 0.4821 -0.0246 0.3097 0.0034 0.0585 0.0117 -0.1297 0.0756 0.7502 -0.1339 -0.0996 0.2330 116. (0.00056) RY*( 7) C 2 s( 25.83%)p 0.05( 1.16%)d 2.83( 73.00%) -0.0000 -0.0080 0.5082 0.0236 0.0429 -0.0289 0.0824 -0.0272 0.0294 -0.5214 -0.1505 0.5739 -0.2353 -0.2255 117. (0.00018) RY*( 8) C 2 s( 3.58%)p 2.85( 10.20%)d24.06( 86.21%) -0.0000 -0.0059 0.1892 0.0118 -0.0869 -0.0029 -0.1324 0.0155 -0.2767 -0.1096 -0.3293 -0.5430 -0.6601 0.1054 118. (0.00017) RY*( 9) C 2 s( 9.94%)p 1.63( 16.16%)d 7.44( 73.90%) 0.0000 0.0001 0.3152 0.0005 -0.2093 0.0098 -0.2577 0.0090 -0.2262 0.6820 -0.0288 0.1820 -0.0615 -0.4859 119. (0.02120) RY*( 1) C 3 s( 21.15%)p 3.71( 78.57%)d 0.01( 0.27%) -0.0000 -0.0632 0.4556 -0.0532 0.8318 -0.0063 -0.0367 0.0040 -0.2994 0.0167 -0.0033 -0.0059 -0.0344 0.0350 120. (0.01251) RY*( 2) C 3 s( 0.23%)p99.99( 59.35%)d99.99( 40.41%) 0.0000 0.0275 0.0397 0.0148 -0.2240 -0.0087 0.2461 0.0581 -0.6922 -0.1588 0.3432 0.1522 0.2341 -0.4280 121. (0.00684) RY*( 3) C 3 s( 0.13%)p26.20( 3.52%)d99.99( 96.35%) -0.0000 0.0028 0.0365 -0.0048 -0.0196 -0.0718 -0.1707 -0.0123 0.0181 0.5106 0.1613 -0.6856 -0.0602 -0.4507 122. (0.00437) RY*( 4) C 3 s( 0.97%)p56.99( 55.06%)d45.51( 43.97%) -0.0000 0.0087 0.0979 -0.0036 -0.1169 0.0226 0.7110 -0.0178 -0.1747 -0.0312 -0.0878 -0.4215 -0.3562 0.3557 123. (0.00359) RY*( 5) C 3 s( 25.02%)p 1.74( 43.54%)d 1.26( 31.43%) -0.0000 -0.0044 0.5002 -0.0321 -0.0404 0.0195 0.4046 0.0177 0.5181 -0.1592 -0.1571 0.0661 0.2202 -0.4598 124. (0.00281) RY*( 6) C 3 s( 27.56%)p 1.38( 37.98%)d 1.25( 34.46%) -0.0000 0.0133 0.5248 -0.0421 -0.4261 -0.0079 -0.3118 0.0044 -0.3150 0.1748 -0.5456 0.0298 0.0224 0.1226 125. (0.00114) RY*( 7) C 3 s( 23.53%)p 0.61( 14.35%)d 2.64( 62.12%) -0.0000 0.0128 0.4849 -0.0009 -0.2279 0.0078 -0.2549 -0.0288 0.1602 -0.2441 0.6744 -0.1043 -0.1090 0.2899 126. (0.00048) RY*( 8) C 3 s( 1.19%)p 6.99( 8.29%)d76.27( 90.52%) -0.0000 0.0031 0.1089 -0.0076 -0.0352 -0.0205 0.2752 -0.0097 0.0732 0.7640 0.2619 0.3985 0.1910 0.2402 127. (0.00006) RY*( 9) C 3 s( 0.40%)p 0.70( 0.28%)d99.99( 99.32%) 128. (0.00423) RY*( 1) C 4 s( 7.24%)p11.16( 80.78%)d 1.66( 11.98%) -0.0000 -0.0127 0.2688 -0.0409 0.7928 0.0066 -0.1279 -0.0099 -0.4013 0.1475 -0.0670 -0.1488 -0.1498 0.2213 129. (0.00316) RY*( 2) C 4 s( 3.90%)p23.73( 92.49%)d 0.93( 3.62%) 0.0000 0.0210 0.1963 0.0055 -0.5124 -0.0069 0.0844 -0.0280 -0.8089 -0.0285 -0.0894 -0.0062 -0.0046 0.1652 130. (0.00188) RY*( 3) C 4 s( 13.16%)p 2.04( 26.85%)d 4.56( 59.99%) -0.0000 -0.0127 0.3626 -0.0265 -0.1447 -0.0174 -0.4155 0.0041 0.2718 -0.3581 -0.5970 -0.1967 0.0345 0.2746 131. (0.00164) RY*( 4) C 4 s( 10.15%)p 5.43( 55.10%)d 3.42( 34.75%) -0.0000 0.0022 0.3185 -0.0117 0.1215 0.0027 0.7170 -0.0015 0.1482 -0.1812 -0.2050 0.4672 0.0018 0.2332 132. (0.00122) RY*( 5) C 4 s( 3.69%)p 2.29( 8.42%)d23.85( 87.89%) 0.0000 -0.0027 0.1920 0.0126 0.1465 -0.0085 -0.2109 -0.0131 -0.1338 -0.7228 0.4612 0.2102 0.2564 -0.1839 133. (0.00079) RY*( 6) C 4 s( 17.79%)p 0.63( 11.15%)d 4.00( 71.06%) 0.0000 0.0035 0.4217 0.0247 -0.1683 -0.0095 0.1949 -0.0170 0.2102 -0.0573 0.4740 -0.4798 -0.4886 0.1171 134. (0.00056) RY*( 7) C 4 s( 29.13%)p 0.06( 1.83%)d 2.37( 69.04%) -0.0000 -0.0073 0.5396 -0.0382 -0.0070 -0.0105 0.1235 0.0137 0.0357 0.3119 -0.0638 -0.2164 0.5195 -0.5218 135. (0.00023) RY*( 8) C 4 s( 13.78%)p 1.32( 18.18%)d 4.94( 68.05%) 0.0000 -0.0001 0.3712 0.0054 -0.1176 0.0114 -0.4046 -0.0056 0.0638 0.3087 0.0653 0.6211 -0.4004 -0.1865 136. (0.00017) RY*( 9) C 4 s( 1.14%)p 4.99( 5.69%)d81.72( 93.17%) -0.0000 -0.0049 0.1067 -0.0076 -0.0882 0.0108 -0.1680 -0.0127 0.1434 0.3120 0.3762 0.1157 0.4905 0.6625 137. (0.00270) RY*( 1) O 5 s( 5.38%)p16.56( 89.12%)d 1.02( 5.50%) -0.0000 -0.0108 0.2317 0.0071 0.7694 -0.0013 -0.2496 0.0009 0.4867 0.0533 -0.1901 -0.0414 -0.0331 0.1150 138. (0.00250) RY*( 2) O 5 s( 16.55%)p 4.91( 81.23%)d 0.13( 2.22%) 0.0000 0.0006 0.4068 -0.0026 -0.2217 0.0009 0.7204 -0.0015 0.4942 -0.1067 -0.0765 0.0001 0.0250 0.0659 139. (0.00116) RY*( 3) O 5 s( 64.41%)p 0.49( 31.24%)d 0.07( 4.35%) -0.0000 -0.0002 0.8025 -0.0006 -0.3149 0.0062 -0.4423 -0.0043 -0.1325 0.1314 -0.0962 -0.0036 0.0694 -0.1104 140. (0.00069) RY*( 4) O 5 s( 6.43%)p12.35( 79.40%)d 2.20( 14.17%) -0.0000 -0.0041 0.2535 0.0015 0.4737 -0.0026 0.4267 -0.0014 -0.6225 -0.0402 -0.1575 0.0958 0.1686 -0.2787 141. (0.00015) RY*( 5) O 5 s( 0.24%)p10.03( 2.39%)d99.99( 97.38%) 0.0000 0.0010 0.0488 0.0004 -0.0105 0.0003 -0.1497 0.0036 -0.0363 -0.7087 -0.0485 0.5904 0.1605 0.3080 142. (0.00006) RY*( 6) O 5 s( 2.88%)p 4.36( 12.57%)d29.31( 84.55%) 143. (0.00004) RY*( 7) O 5 s( 3.98%)p 0.69( 2.73%)d23.42( 93.29%) 144. (0.00001) RY*( 8) O 5 s( 0.04%)p12.19( 0.49%)d99.99( 99.47%) 145. (0.00002) RY*( 9) O 5 s( 0.12%)p 8.83( 1.06%)d99.99( 98.83%) 146. (0.00194) RY*( 1) O 6 s( 0.67%)p99.99( 98.20%)d 1.70( 1.13%) 0.0000 0.0027 0.0816 -0.0040 -0.4880 0.0021 0.2344 -0.0056 -0.8300 -0.0293 0.0691 0.0112 0.0400 -0.0628 147. (0.00070) RY*( 2) O 6 s( 0.04%)p99.99( 98.46%)d41.19( 1.51%) 0.0000 0.0013 0.0191 0.0007 0.0017 0.0078 -0.9550 0.0030 -0.2693 0.0184 0.0099 -0.1091 -0.0382 -0.0356 148. (0.00046) RY*( 3) O 6 s( 94.19%)p 0.05( 5.09%)d 0.01( 0.72%) 0.0000 -0.0063 0.9705 0.0168 -0.1438 0.0020 -0.0265 -0.0103 0.1707 -0.0165 0.0443 -0.0306 -0.0268 0.0578 149. (0.00017) RY*( 4) O 6 s( 3.78%)p24.30( 91.87%)d 1.15( 4.35%) -0.0000 0.0146 0.1939 -0.0111 0.8473 -0.0078 0.1264 0.0089 -0.4296 -0.1033 0.1656 0.0206 -0.0702 0.0073 150. (0.00004) RY*( 5) O 6 s( 1.21%)p 2.27( 2.76%)d79.22( 96.03%) 151. (0.00000) RY*( 6) O 6 s( 0.06%)p12.96( 0.79%)d99.99( 99.15%) 152. (0.00001) RY*( 7) O 6 s( 0.02%)p81.97( 1.43%)d99.99( 98.56%) 153. (0.00001) RY*( 8) O 6 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 154. (0.00001) RY*( 9) O 6 s( 0.03%)p36.99( 1.21%)d99.99( 98.76%) 155. (0.00275) RY*( 1) O 7 s( 12.17%)p 6.71( 81.74%)d 0.50( 6.08%) -0.0000 -0.0101 0.3488 -0.0033 -0.2655 0.0049 0.7630 0.0001 -0.4059 0.0506 -0.1318 0.0386 0.0760 0.1834 156. (0.00256) RY*( 2) O 7 s( 10.54%)p 8.34( 87.85%)d 0.15( 1.61%) 0.0000 0.0048 0.3246 0.0027 0.9202 -0.0026 0.1778 0.0008 0.0131 -0.0480 -0.0189 -0.0676 0.0922 -0.0198 157. (0.00118) RY*( 3) O 7 s( 64.97%)p 0.47( 30.79%)d 0.07( 4.23%) -0.0000 -0.0004 0.8061 0.0040 -0.1681 0.0006 -0.5090 0.0068 -0.1432 -0.0330 -0.0684 0.1782 -0.0642 -0.0263 158. (0.00068) RY*( 4) O 7 s( 5.38%)p14.84( 79.92%)d 2.73( 14.70%) -0.0000 -0.0049 0.2320 -0.0034 -0.1566 -0.0008 0.2962 0.0005 0.8288 -0.1413 -0.1202 0.2470 0.0962 -0.2056 159. (0.00015) RY*( 5) O 7 s( 0.18%)p12.03( 2.12%)d99.99( 97.71%) 0.0000 0.0012 0.0419 -0.0004 -0.1108 0.0012 -0.0873 -0.0018 -0.0356 0.0150 -0.4449 -0.6056 0.5247 -0.3699 160. (0.00004) RY*( 6) O 7 s( 6.10%)p 0.81( 4.96%)d14.59( 88.95%) 161. (0.00005) RY*( 7) O 7 s( 0.49%)p22.69( 11.23%)d99.99( 88.28%) 162. (0.00001) RY*( 8) O 7 s( 0.15%)p 8.02( 1.20%)d99.99( 98.65%) 163. (0.00002) RY*( 9) O 7 s( 0.04%)p10.48( 0.43%)d99.99( 99.53%) 164. (0.00195) RY*( 1) O 8 s( 0.66%)p99.99( 98.33%)d 1.54( 1.01%) 0.0000 0.0034 0.0809 0.0020 0.2864 -0.0046 -0.6236 0.0057 0.7158 -0.0489 0.0421 -0.0114 -0.0081 -0.0759 165. (0.00063) RY*( 2) O 8 s( 1.24%)p78.35( 96.91%)d 1.50( 1.85%) -0.0000 -0.0004 0.1112 0.0068 -0.7041 0.0075 -0.6297 0.0037 -0.2769 -0.0157 0.0952 0.0529 -0.0080 0.0796 166. (0.00043) RY*( 3) O 8 s( 95.74%)p 0.04( 3.52%)d 0.01( 0.75%) 0.0000 -0.0056 0.9784 -0.0141 0.1380 0.0068 0.0657 0.0122 -0.1067 0.0137 0.0193 -0.0762 -0.0111 0.0313 167. (0.00014) RY*( 4) O 8 s( 1.21%)p77.28( 93.54%)d 4.33( 5.25%) -0.0000 0.0168 0.1087 0.0097 -0.6081 -0.0061 0.4465 -0.0118 0.6050 0.0157 0.1830 -0.1300 -0.0337 -0.0261 168. (0.00004) RY*( 5) O 8 s( 1.02%)p 4.45( 4.53%)d92.89( 94.46%) 169. (0.00001) RY*( 6) O 8 s( 0.01%)p41.97( 0.47%)d99.99( 99.52%) 170. (0.00000) RY*( 7) O 8 s( 0.03%)p52.30( 1.56%)d99.99( 98.41%) 171. (0.00000) RY*( 8) O 8 s( 0.01%)p 1.00( 0.14%)d99.99( 99.85%) 172. (0.00001) RY*( 9) O 8 s( 0.09%)p15.33( 1.37%)d99.99( 98.54%) 173. (0.00449) RY*( 1) C 9 s( 2.85%)p32.59( 92.76%)d 1.54( 4.40%) -0.0000 0.0088 0.1685 -0.0055 -0.4636 0.0158 0.8419 -0.0007 -0.0606 -0.0663 0.0323 -0.1883 0.0037 -0.0551 174. (0.00293) RY*( 2) C 9 s( 1.17%)p81.22( 94.82%)d 3.44( 4.02%) 0.0000 0.0011 0.1080 0.0105 0.8479 0.0057 0.4010 0.0066 -0.2613 -0.0347 -0.1510 -0.1272 -0.0017 0.0007 175. (0.00067) RY*( 3) C 9 s( 25.61%)p 2.74( 70.11%)d 0.17( 4.28%) 0.0000 0.0118 0.5059 0.0038 -0.1871 -0.0064 -0.2120 0.0277 -0.7876 0.1168 -0.0480 0.1593 0.0156 0.0347 176. (0.00014) RY*( 4) C 9 s( 47.82%)p 0.48( 23.15%)d 0.61( 29.03%) -0.0000 -0.0097 0.6915 0.0040 0.0342 0.0030 -0.0993 -0.0085 0.4694 -0.0047 -0.3722 -0.0235 0.2122 -0.3258 177. (0.00013) RY*( 5) C 9 s( 0.31%)p31.99( 10.06%)d99.99( 89.63%) 0.0000 -0.0025 0.0560 0.0035 0.0389 -0.0109 0.2444 -0.0011 0.1980 0.5373 -0.1088 0.6552 0.0074 0.4079 178. (0.00007) RY*( 6) C 9 s( 15.54%)p 0.32( 5.02%)d 5.11( 79.43%) 179. (0.00001) RY*( 7) C 9 s( 1.51%)p 0.76( 1.14%)d64.39( 97.34%) 180. (0.00001) RY*( 8) C 9 s( 2.25%)p 0.39( 0.88%)d43.02( 96.87%) 181. (0.00002) RY*( 9) C 9 s( 2.94%)p 0.74( 2.18%)d32.31( 94.88%) 182. (0.00234) RY*( 1) H 10 s( 99.10%)p 0.01( 0.90%) 0.0048 0.9955 0.0172 0.0585 0.0726 183. (0.00021) RY*( 2) H 10 s( 0.03%)p99.99( 99.97%) 0.0020 0.0163 0.9329 -0.2928 -0.2092 184. (0.00013) RY*( 3) H 10 s( 0.02%)p99.99( 99.98%) 0.0106 0.0073 0.0688 0.7160 -0.6946 185. (0.00004) RY*( 4) H 10 s( 0.95%)p99.99( 99.05%) 186. (0.00167) RY*( 1) H 11 s( 98.23%)p 0.02( 1.77%) 0.0042 0.9911 -0.1110 0.0509 0.0528 187. (0.00022) RY*( 2) H 11 s( 0.36%)p99.99( 99.64%) 0.0002 0.0603 0.0466 -0.9942 -0.0756 188. (0.00015) RY*( 3) H 11 s( 0.08%)p99.99( 99.92%) -0.0043 0.0273 0.6070 -0.0302 0.7936 189. (0.00005) RY*( 4) H 11 s( 1.43%)p69.02( 98.57%) 190. (0.00155) RY*( 1) H 12 s( 97.82%)p 0.02( 2.18%) 0.0053 0.9890 0.0695 -0.1103 0.0693 191. (0.00021) RY*( 2) H 12 s( 0.01%)p99.99( 99.99%) 0.0017 0.0108 0.8203 0.5669 -0.0751 192. (0.00015) RY*( 3) H 12 s( 0.01%)p 1.00( 99.99%) 0.0071 0.0064 0.1871 -0.3904 -0.9014 193. (0.00003) RY*( 4) H 12 s( 2.25%)p43.45( 97.75%) 194. (0.00422) RY*( 1) C 13 s( 2.92%)p31.67( 92.58%)d 1.54( 4.50%) -0.0000 0.0092 0.1707 0.0160 0.9123 0.0037 0.0458 0.0055 0.3017 -0.1162 0.1544 0.0342 0.0559 0.0578 195. (0.00295) RY*( 2) C 13 s( 1.44%)p65.66( 94.48%)d 2.84( 4.08%) 0.0000 0.0014 0.1199 -0.0003 -0.2803 0.0132 0.7114 -0.0012 0.6000 -0.0492 -0.0067 0.1025 0.1070 0.1282 196. (0.00063) RY*( 3) C 13 s( 26.57%)p 2.55( 67.88%)d 0.21( 5.54%) 0.0000 0.0113 0.5154 -0.0011 -0.1930 0.0115 -0.5895 -0.0263 0.5416 0.1060 -0.1760 0.0062 -0.0966 -0.0620 197. (0.00014) RY*( 4) C 13 s( 46.05%)p 0.61( 28.22%)d 0.56( 25.73%) -0.0000 -0.0104 0.6785 -0.0058 0.0566 0.0001 0.2502 0.0087 -0.4650 -0.0485 -0.3485 0.3607 0.0109 -0.0574 198. (0.00012) RY*( 5) C 13 s( 1.57%)p 5.47( 8.60%)d57.16( 89.83%) -0.0000 0.0001 0.1254 0.0084 -0.1959 0.0036 -0.2111 0.0049 -0.0540 -0.5165 0.5309 0.3068 0.5039 0.0420 199. (0.00006) RY*( 6) C 13 s( 16.53%)p 0.31( 5.08%)d 4.74( 78.39%) 200. (0.00001) RY*( 7) C 13 s( 1.17%)p 0.34( 0.40%)d84.45( 98.44%) 201. (0.00002) RY*( 8) C 13 s( 0.08%)p 6.67( 0.56%)d99.99( 99.36%) 202. (0.00002) RY*( 9) C 13 s( 3.67%)p 0.64( 2.33%)d25.64( 94.00%) 203. (0.00236) RY*( 1) H 14 s( 99.13%)p 0.01( 0.87%) 0.0048 0.9956 0.0557 0.0676 -0.0324 204. (0.00021) RY*( 2) H 14 s( 0.07%)p99.99( 99.93%) 0.0021 0.0262 -0.8476 0.4482 0.2828 205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0104 0.0029 0.3626 0.1011 0.9264 206. (0.00004) RY*( 4) H 14 s( 0.89%)p99.99( 99.11%) 207. (0.00156) RY*( 1) H 15 s( 97.98%)p 0.02( 2.02%) 0.0044 0.9898 0.1196 -0.0422 -0.0644 208. (0.00023) RY*( 2) H 15 s( 0.30%)p99.99( 99.70%) 0.0002 0.0547 -0.8011 -0.5069 -0.3135 209. (0.00016) RY*( 3) H 15 s( 0.08%)p99.99( 99.92%) -0.0038 0.0278 -0.2645 0.7753 -0.5728 210. (0.00004) RY*( 4) H 15 s( 1.74%)p56.43( 98.26%) 211. (0.00160) RY*( 1) H 16 s( 98.10%)p 0.02( 1.90%) 0.0048 0.9904 -0.0904 0.0210 -0.1019 212. (0.00020) RY*( 2) H 16 s( 0.05%)p99.99( 99.95%) 0.0023 0.0217 -0.0931 0.8754 0.4739 213. (0.00015) RY*( 3) H 16 s( 0.05%)p99.99( 99.95%) 0.0087 0.0207 -0.6175 -0.4245 0.6618 214. (0.00004) RY*( 4) H 16 s( 1.90%)p51.71( 98.10%) 215. (0.00795) RY*( 1) H 17 s( 99.82%)p 0.00( 0.18%) 0.0099 0.9990 -0.0292 0.0021 -0.0313 216. (0.00018) RY*( 2) H 17 s( 0.13%)p99.99( 99.87%) -0.0010 0.0357 0.8130 -0.4643 0.3495 217. (0.00011) RY*( 3) H 17 s( 0.16%)p99.99( 99.84%) 0.0331 -0.0230 -0.1804 -0.7738 -0.6059 218. (0.00009) RY*( 4) H 17 s( 0.02%)p99.99( 99.98%) 219. (0.00443) RY*( 1) H 18 s( 99.64%)p 0.00( 0.36%) 0.0080 0.9982 0.0028 -0.0273 0.0536 220. (0.00020) RY*( 2) H 18 s( 0.04%)p99.99( 99.96%) 0.0161 0.0097 -0.9918 0.0963 -0.0818 221. (0.00012) RY*( 3) H 18 s( 0.36%)p99.99( 99.64%) -0.0208 0.0560 0.1262 0.7213 -0.6784 222. (0.00004) RY*( 4) H 18 s( 0.10%)p99.99( 99.90%) 223. (0.02053) RY*( 1) C 19 s( 20.27%)p 3.90( 79.04%)d 0.03( 0.69%) -0.0000 -0.0683 0.4450 0.0537 -0.8795 -0.0007 0.1121 -0.0060 0.0361 -0.0472 0.0254 -0.0270 -0.0559 0.0147 224. (0.01257) RY*( 2) C 19 s( 0.01%)p 1.00( 59.44%)d 0.68( 40.55%) 0.0000 0.0096 0.0026 -0.0098 0.0003 -0.0530 0.6168 0.0411 -0.4576 0.3711 -0.2837 0.2233 0.3647 -0.0666 225. (0.00641) RY*( 3) C 19 s( 0.25%)p12.49( 3.13%)d99.99( 96.62%) 0.0000 0.0014 0.0500 0.0114 0.0374 0.0460 0.1057 0.0590 0.1140 0.2976 0.5836 -0.2995 0.3970 0.5382 226. (0.00361) RY*( 4) C 19 s( 3.31%)p10.25( 33.90%)d18.98( 62.79%) -0.0000 -0.0017 0.1819 0.0218 -0.0054 -0.0118 -0.3809 0.0150 0.4394 0.1604 -0.1742 0.3762 0.6280 -0.1895 227. (0.00306) RY*( 5) C 19 s( 20.65%)p 2.76( 56.94%)d 1.09( 22.41%) -0.0000 0.0170 0.4541 0.0405 0.3309 0.0169 0.5273 0.0202 0.4238 -0.1097 0.2707 0.1028 -0.1618 -0.3194 228. (0.00230) RY*( 6) C 19 s( 13.51%)p 2.11( 28.54%)d 4.29( 57.95%) -0.0000 0.0001 0.3676 0.0361 0.1690 -0.0291 -0.1248 -0.0084 -0.4889 -0.6485 0.1714 0.1307 0.3225 0.0922 229. (0.00105) RY*( 7) C 19 s( 37.11%)p 0.30( 11.21%)d 1.39( 51.68%) -0.0000 0.0124 0.6090 0.0099 0.2810 0.0161 -0.1714 -0.0265 -0.0520 0.2568 -0.4843 -0.3439 -0.1522 0.2738 230. (0.00034) RY*( 8) C 19 s( 3.60%)p 7.49( 26.95%)d19.31( 69.45%) -0.0000 -0.0073 0.1895 0.0060 0.0255 0.0113 -0.3372 0.0071 -0.3936 0.4454 0.4257 -0.0745 -0.1001 -0.5471 231. (0.00005) RY*( 9) C 19 s( 1.43%)p 1.32( 1.89%)d67.54( 96.68%) 232. (0.00341) RY*( 1) C 20 s( 0.36%)p99.99( 93.63%)d16.90( 6.02%) 0.0000 -0.0063 0.0593 -0.0057 -0.6169 0.0239 0.7446 -0.0081 -0.0272 0.0860 -0.0735 0.1778 -0.1251 -0.0091 233. (0.00238) RY*( 2) C 20 s( 8.71%)p 9.49( 82.69%)d 0.99( 8.60%) -0.0000 0.0230 0.2943 0.0182 -0.5333 -0.0099 -0.4005 0.0028 0.6177 -0.1549 0.0696 -0.0584 0.0000 0.2318 234. (0.00098) RY*( 3) C 20 s( 17.72%)p 2.76( 48.93%)d 1.88( 33.34%) 0.0000 -0.0140 0.4208 0.0126 -0.3525 0.0062 -0.2850 -0.0097 -0.5325 0.1283 0.1514 0.0029 0.3899 -0.3768 235. (0.00057) RY*( 4) C 20 s( 50.69%)p 0.70( 35.46%)d 0.27( 13.85%) -0.0000 0.0041 0.7120 -0.0104 0.4331 -0.0066 0.2539 -0.0072 0.3199 0.1711 0.1674 0.1672 -0.0841 -0.2149 236. (0.00034) RY*( 5) C 20 s( 0.33%)p41.94( 13.68%)d99.99( 86.00%) -0.0000 0.0009 0.0571 -0.0039 0.1139 -0.0046 0.3297 -0.0025 0.1225 -0.5727 -0.0755 -0.2638 0.6758 0.0064 237. (0.00013) RY*( 6) C 20 s( 0.70%)p 3.23( 2.26%)d99.99( 97.04%) -0.0000 0.0049 0.0836 0.0082 -0.0246 0.0128 -0.1443 0.0139 0.0271 -0.3923 -0.6813 0.1895 -0.2671 -0.4950 238. (0.00009) RY*( 7) C 20 s( 0.23%)p11.81( 2.69%)d99.99( 97.08%) 239. (0.00004) RY*( 8) C 20 s( 0.10%)p16.79( 1.74%)d99.99( 98.16%) 240. (0.00003) RY*( 9) C 20 s( 21.25%)p 0.89( 18.98%)d 2.81( 59.77%) 241. (0.00391) RY*( 1) C 21 s( 5.78%)p14.19( 81.99%)d 2.12( 12.23%) 0.0000 0.0208 0.2395 0.0197 -0.0091 0.0374 0.6742 -0.0186 -0.6027 -0.0186 -0.0187 -0.0687 -0.3176 -0.1265 242. (0.00359) RY*( 2) C 21 s( 0.77%)p99.99( 85.12%)d18.38( 14.11%) 0.0000 -0.0223 0.0847 0.0380 -0.9067 -0.0067 -0.1654 0.0167 -0.0104 -0.2527 -0.0878 -0.0040 -0.2521 0.0773 243. (0.00194) RY*( 3) C 21 s( 26.28%)p 0.12( 3.26%)d 2.68( 70.47%) 0.0000 -0.0107 0.5125 0.0301 -0.1087 -0.0170 -0.0988 -0.0061 -0.0988 0.1869 0.6966 -0.2408 0.2791 0.2204 244. (0.00108) RY*( 4) C 21 s( 4.66%)p14.47( 67.40%)d 6.00( 27.95%) 0.0000 0.0164 0.2152 -0.0174 -0.0465 0.0033 0.4832 -0.0159 0.6617 0.2540 -0.0189 0.1721 -0.2542 0.3469 245. (0.00096) RY*( 5) C 21 s( 9.98%)p 0.87( 8.69%)d 8.15( 81.33%) 0.0000 -0.0034 0.3159 0.0267 -0.2464 -0.0088 0.1479 0.0006 0.0596 0.2667 -0.2865 0.3032 0.5758 -0.4864 246. (0.00027) RY*( 6) C 21 s( 12.57%)p 1.18( 14.81%)d 5.78( 72.62%) 0.0000 -0.0006 0.3545 0.0347 0.1691 -0.0164 0.1340 0.0080 0.3163 -0.7354 -0.0996 -0.3547 0.1409 -0.1725 247. (0.00026) RY*( 7) C 21 s( 9.03%)p 1.26( 11.34%)d 8.82( 79.63%) -0.0000 0.0010 0.3005 -0.0158 0.1251 0.0024 -0.1156 0.0077 -0.2899 -0.1415 -0.4479 0.2402 0.2389 0.6789 248. (0.00003) RY*( 8) C 21 s( 30.31%)p 0.87( 26.43%)d 1.43( 43.27%) 249. (0.00003) RY*( 9) C 21 s( 0.67%)p 2.01( 1.35%)d99.99( 97.98%) 250. (0.00536) RY*( 1) C 22 s( 1.07%)p88.21( 94.61%)d 4.03( 4.32%) -0.0000 0.0057 0.1034 0.0131 0.5484 -0.0233 -0.7995 0.0018 -0.0731 0.0294 0.0396 0.0177 -0.2006 -0.0156 251. (0.00252) RY*( 2) C 22 s( 1.63%)p51.50( 83.89%)d 8.89( 14.49%) -0.0000 0.0258 0.1250 -0.0081 -0.5970 -0.0090 -0.4572 -0.0056 0.5228 0.1202 -0.1546 -0.0791 0.0696 -0.3089 252. (0.00119) RY*( 3) C 22 s( 3.89%)p19.37( 75.26%)d 5.37( 20.85%) 0.0000 -0.0064 0.1970 0.0020 0.3500 0.0050 0.2096 -0.0178 0.7654 -0.0117 0.4185 0.0948 0.0209 0.1544 253. (0.00069) RY*( 4) C 22 s( 37.19%)p 0.34( 12.76%)d 1.35( 50.05%) 0.0000 0.0017 0.6098 0.0131 -0.2131 0.0085 -0.0674 0.0041 -0.2782 -0.1490 0.4786 -0.4645 0.1225 0.1360 254. (0.00041) RY*( 5) C 22 s( 28.09%)p 0.10( 2.74%)d 2.46( 69.16%) 0.0000 0.0015 0.5300 0.0080 -0.1410 0.0098 -0.0419 0.0037 -0.0750 0.0646 -0.2812 0.6444 0.0583 0.4355 255. (0.00014) RY*( 6) C 22 s( 2.95%)p 3.45( 10.16%)d29.46( 86.89%) -0.0000 -0.0044 0.1717 -0.0142 0.2374 0.0022 0.0656 -0.0241 0.2005 -0.3067 -0.6703 -0.4950 0.1626 0.2326 256. (0.00007) RY*( 7) C 22 s( 0.03%)p99.99( 5.75%)d99.99( 94.22%) 257. (0.00003) RY*( 8) C 22 s( 12.00%)p 0.83( 9.97%)d 6.50( 78.03%) 258. (0.00001) RY*( 9) C 22 s( 13.23%)p 0.37( 4.94%)d 6.19( 81.83%) 259. (0.00435) RY*( 1) C 23 s( 0.73%)p99.99( 91.69%)d10.34( 7.58%) -0.0000 0.0101 0.0850 0.0194 0.6829 0.0050 0.0884 -0.0195 -0.6648 0.0962 -0.0522 -0.0935 -0.0252 0.2334 260. (0.00199) RY*( 2) C 23 s( 2.42%)p33.98( 82.27%)d 6.32( 15.30%) -0.0000 0.0224 0.1540 -0.0020 -0.6320 0.0056 0.3099 -0.0022 -0.5720 -0.1420 0.0584 -0.3122 0.1785 0.0109 261. (0.00121) RY*( 3) C 23 s( 18.07%)p 3.35( 60.52%)d 1.18( 21.41%) -0.0000 -0.0033 0.4251 0.0138 -0.1309 0.0081 -0.7329 0.0164 -0.2244 0.2954 0.0100 -0.0809 -0.1679 -0.3033 262. (0.00085) RY*( 4) C 23 s( 24.83%)p 1.38( 34.14%)d 1.65( 41.03%) 0.0000 0.0004 0.4983 0.0068 0.0257 -0.0112 0.5617 0.0080 0.1581 0.5704 0.1081 0.1379 -0.1361 -0.1891 263. (0.00031) RY*( 5) C 23 s( 34.24%)p 0.00( 0.06%)d 1.92( 65.70%) 0.0000 -0.0017 0.5852 0.0019 0.0161 0.0016 0.0045 0.0101 -0.0137 -0.6089 -0.0206 0.5069 -0.0983 0.1386 264. (0.00011) RY*( 6) C 23 s( 0.20%)p27.39( 5.35%)d99.99( 94.46%) 0.0000 -0.0022 0.0441 -0.0060 0.1134 -0.0254 0.1737 -0.0085 0.0983 -0.3295 -0.2830 -0.4942 -0.6360 -0.3273 265. (0.00008) RY*( 7) C 23 s( 10.78%)p 1.36( 14.71%)d 6.91( 74.51%) 266. (0.00002) RY*( 8) C 23 s( 8.37%)p 1.24( 10.40%)d 9.71( 81.23%) 267. (0.00001) RY*( 9) C 23 s( 0.41%)p 2.37( 0.97%)d99.99( 98.63%) 268. (0.00445) RY*( 1) C 24 s( 3.59%)p25.22( 90.55%)d 1.63( 5.86%) -0.0000 0.0240 0.1879 -0.0294 -0.7989 -0.0100 -0.2868 -0.0165 -0.4288 0.1550 0.1152 0.1024 -0.0853 0.0592 269. (0.00185) RY*( 2) C 24 s( 3.69%)p17.22( 63.49%)d 8.90( 32.82%) 0.0000 -0.0211 0.1909 -0.0042 -0.3988 0.0089 0.4211 0.0076 0.5462 0.1433 0.0921 -0.5060 -0.2018 0.0487 270. (0.00115) RY*( 3) C 24 s( 0.60%)p99.99( 83.96%)d25.77( 15.44%) 0.0000 -0.0007 0.0774 -0.0012 0.0680 -0.0151 0.7049 0.0115 -0.5812 -0.2031 0.2275 -0.0380 -0.1544 -0.1901 271. (0.00055) RY*( 4) C 24 s( 49.15%)p 0.31( 15.25%)d 0.72( 35.61%) 0.0000 0.0056 0.7010 -0.0015 0.2676 0.0140 -0.1950 0.0109 -0.2061 0.1191 -0.4272 -0.3326 -0.1466 -0.1653 272. (0.00034) RY*( 5) C 24 s( 6.09%)p 2.50( 15.21%)d12.92( 78.70%) -0.0000 0.0029 0.2467 -0.0024 0.0764 0.0171 -0.3612 -0.0069 0.1244 -0.6332 0.5766 -0.1459 -0.1697 -0.0599 273. (0.00016) RY*( 6) C 24 s( 5.59%)p 0.58( 3.24%)d16.30( 91.16%) 0.0000 0.0001 0.2365 -0.0006 -0.0023 -0.0196 0.1342 0.0169 -0.1172 -0.2292 -0.0420 -0.1431 0.5449 0.7348 274. (0.00005) RY*( 7) C 24 s( 0.04%)p99.99( 14.65%)d99.99( 85.32%) 275. (0.00002) RY*( 8) C 24 s( 1.77%)p 0.23( 0.41%)d55.20( 97.81%) 276. (0.00002) RY*( 9) C 24 s( 29.59%)p 0.45( 13.29%)d 1.93( 57.12%) 277. (0.00300) RY*( 1) H 25 s( 99.66%)p 0.00( 0.34%) 0.0050 0.9983 -0.0277 0.0488 -0.0145 278. (0.00019) RY*( 2) H 25 s( 0.11%)p99.99( 99.89%) -0.0095 0.0325 0.9033 -0.2546 -0.3436 279. (0.00013) RY*( 3) H 25 s( 0.08%)p99.99( 99.92%) -0.0115 0.0260 -0.3782 -0.8525 -0.3598 280. (0.00004) RY*( 4) H 25 s( 0.25%)p99.99( 99.75%) 281. (0.00226) RY*( 1) H 26 s( 99.25%)p 0.01( 0.75%) 0.0056 0.9962 0.0759 -0.0423 -0.0006 282. (0.00017) RY*( 2) H 26 s( 0.20%)p99.99( 99.80%) -0.0054 0.0441 -0.0237 0.9975 -0.0495 283. (0.00015) RY*( 3) H 26 s( 0.03%)p99.99( 99.97%) 0.0010 0.0172 -0.2639 -0.0548 -0.9628 284. (0.00004) RY*( 4) H 26 s( 0.62%)p99.99( 99.38%) 285. (0.00267) RY*( 1) H 27 s( 99.11%)p 0.01( 0.89%) 0.0057 0.9955 0.0594 0.0697 -0.0239 286. (0.00022) RY*( 2) H 27 s( 0.77%)p99.99( 99.23%) -0.0060 0.0878 -0.3055 -0.9299 0.1849 287. (0.00015) RY*( 3) H 27 s( 0.03%)p99.99( 99.97%) 0.0133 0.0105 -0.5266 0.0049 -0.8499 288. (0.00002) RY*( 4) H 27 s( 0.19%)p99.99( 99.81%) 289. (0.00224) RY*( 1) H 28 s( 99.29%)p 0.01( 0.71%) 0.0054 0.9964 0.0752 -0.0374 0.0034 290. (0.00019) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%) -0.0055 0.0118 -0.2579 -0.1190 0.9587 291. (0.00015) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) 0.0034 0.0085 0.3362 0.9193 0.2045 292. (0.00004) RY*( 4) H 28 s( 0.78%)p99.99( 99.22%) 293. (0.00160) RY*( 1) H 29 s( 98.47%)p 0.02( 1.53%) 0.0043 0.9923 0.0313 -0.1194 0.0108 294. (0.00021) RY*( 2) H 29 s( 1.09%)p90.96( 98.91%) -0.0039 0.1042 0.0324 0.8239 -0.5561 295. (0.00019) RY*( 3) H 29 s( 0.01%)p99.99( 99.99%) -0.0033 0.0112 -0.9308 -0.1796 -0.3180 296. (0.00004) RY*( 4) H 29 s( 0.53%)p99.99( 99.47%) 297. (0.00144) RY*( 1) H 30 s( 99.04%)p 0.01( 0.96%) 0.0041 0.9952 -0.0631 -0.0628 -0.0411 298. (0.00020) RY*( 2) H 30 s( 0.04%)p99.99( 99.96%) 0.0079 0.0172 -0.4335 0.1239 0.8924 299. (0.00010) RY*( 3) H 30 s( 0.90%)p99.99( 99.10%) -0.0141 0.0940 0.8296 0.4316 0.3413 300. (0.00003) RY*( 4) H 30 s( 0.12%)p99.99( 99.88%) 301. (0.00363) RY*( 1) H 31 s( 99.46%)p 0.01( 0.54%) 0.0065 0.9973 -0.0407 0.0605 0.0063 302. (0.00020) RY*( 2) H 31 s( 0.30%)p99.99( 99.70%) -0.0110 0.0535 0.9722 -0.2276 0.0110 303. (0.00013) RY*( 3) H 31 s( 0.01%)p 1.00( 99.99%) 0.0012 0.0086 0.0025 -0.0354 -0.9993 304. (0.00005) RY*( 4) H 31 s( 0.34%)p99.99( 99.66%) 305. (0.00244) RY*( 1) H 32 s( 99.40%)p 0.01( 0.60%) 0.0053 0.9970 0.0070 -0.0071 0.0766 306. (0.00020) RY*( 2) H 32 s( 0.04%)p99.99( 99.96%) 0.0062 0.0178 -0.9896 0.0358 -0.1379 307. (0.00012) RY*( 3) H 32 s( 0.01%)p 1.00( 99.99%) 0.0002 0.0097 -0.0048 -0.9761 -0.2170 308. (0.00004) RY*( 4) H 32 s( 0.65%)p99.99( 99.35%) 309. (0.00181) RY*( 1) H 33 s( 99.45%)p 0.01( 0.55%) 0.0045 0.9973 0.0489 0.0190 0.0520 310. (0.00019) RY*( 2) H 33 s( 0.04%)p99.99( 99.96%) -0.0045 0.0201 -0.8528 0.4585 0.2494 311. (0.00014) RY*( 3) H 33 s( 0.02%)p99.99( 99.98%) 0.0016 0.0134 0.1796 0.7061 -0.6849 312. (0.00004) RY*( 4) H 33 s( 0.58%)p99.99( 99.42%) 313. (0.00364) RY*( 1) H 34 s( 99.66%)p 0.00( 0.34%) 0.0058 0.9983 -0.0546 -0.0019 -0.0213 314. (0.00019) RY*( 2) H 34 s( 0.21%)p99.99( 99.79%) -0.0037 0.0454 0.6052 0.5956 0.5262 315. (0.00012) RY*( 3) H 34 s( 0.02%)p99.99( 99.98%) -0.0012 0.0154 0.0152 -0.6712 0.7409 316. (0.00005) RY*( 4) H 34 s( 0.21%)p99.99( 99.79%) 317. (0.00226) RY*( 1) O 35 s( 9.14%)p 9.64( 88.17%)d 0.29( 2.69%) 0.0000 0.0070 0.3023 0.0065 0.6865 0.0030 0.5291 -0.0012 0.3610 0.1128 0.0165 0.0436 0.1078 0.0190 318. (0.00200) RY*( 2) O 35 s( 5.04%)p17.62( 88.73%)d 1.24( 6.24%) 0.0000 -0.0081 0.2243 -0.0053 -0.5122 0.0000 0.0312 -0.0013 0.7899 -0.1033 0.2072 -0.0721 -0.0592 0.0058 319. (0.00131) RY*( 3) O 35 s( 78.78%)p 0.18( 14.23%)d 0.09( 6.99%) 0.0000 -0.0055 0.8876 -0.0021 -0.0399 0.0062 -0.2102 0.0002 -0.3107 -0.2265 0.0687 0.0006 0.0790 -0.0872 320. (0.00035) RY*( 4) O 35 s( 0.01%)p99.99( 66.83%)d99.99( 33.16%) -0.0000 -0.0025 0.0118 0.0040 0.4429 -0.0039 -0.6460 0.0036 0.2340 0.0655 0.0739 -0.3416 -0.4322 0.1354 321. (0.00016) RY*( 5) O 35 s( 0.01%)p 1.00( 2.75%)d35.36( 97.24%) -0.0000 -0.0011 0.0083 0.0056 0.0135 -0.0062 0.1518 0.0026 0.0647 -0.3749 -0.5423 0.0982 -0.5528 -0.4718 322. (0.00009) RY*( 6) O 35 s( 0.86%)p39.81( 34.35%)d75.08( 64.78%) 323. (0.00003) RY*( 7) O 35 s( 6.10%)p 0.66( 4.02%)d14.73( 89.88%) 324. (0.00001) RY*( 8) O 35 s( 0.02%)p20.42( 0.34%)d99.99( 99.64%) 325. (0.00001) RY*( 9) O 35 s( 0.06%)p12.57( 0.79%)d99.99( 99.15%) 326. (0.00216) RY*( 1) O 36 s( 0.19%)p99.99( 98.74%)d 5.53( 1.07%) 0.0000 0.0026 0.0439 0.0028 0.4051 0.0066 0.7401 -0.0023 -0.5248 0.0620 -0.0545 0.0275 0.0543 -0.0122 327. (0.00068) RY*( 2) O 36 s( 1.29%)p75.11( 96.84%)d 1.45( 1.87%) 0.0000 -0.0009 0.1135 -0.0028 0.0042 0.0054 -0.5755 0.0096 -0.7982 -0.0189 -0.0559 0.0450 -0.0715 -0.0898 328. (0.00035) RY*( 3) O 36 s( 85.62%)p 0.16( 13.30%)d 0.01( 1.09%) 0.0000 -0.0071 0.9253 -0.0185 0.2999 0.0063 -0.0839 -0.0054 0.1886 0.0410 -0.0182 -0.0799 -0.0348 0.0358 329. (0.00024) RY*( 4) O 36 s( 10.94%)p 7.90( 86.37%)d 0.25( 2.69%) 0.0000 0.0117 0.3305 0.0067 -0.8566 -0.0047 0.3129 0.0034 -0.1786 0.1356 -0.0582 -0.0260 -0.0665 0.0071 330. (0.00004) RY*( 5) O 36 s( 1.72%)p 0.85( 1.45%)d56.32( 96.83%) 331. (0.00000) RY*( 6) O 36 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 332. (0.00000) RY*( 7) O 36 s( 0.21%)p 2.66( 0.56%)d99.99( 99.23%) 333. (0.00001) RY*( 8) O 36 s( 0.01%)p 1.00( 1.35%)d72.99( 98.64%) 334. (0.00001) RY*( 9) O 36 s( 0.01%)p77.57( 1.14%)d99.99( 98.85%) 335. (0.01990) RY*( 1) C 37 s( 20.49%)p 3.86( 79.01%)d 0.02( 0.51%) -0.0000 -0.0666 0.4477 -0.0161 0.3020 -0.0469 0.8192 0.0047 -0.1589 -0.0396 0.0092 -0.0374 0.0159 0.0419 336. (0.01275) RY*( 2) C 37 s( 0.05%)p99.99( 58.88%)d99.99( 41.08%) -0.0000 -0.0141 0.0169 -0.0383 0.4397 0.0039 -0.1057 -0.0561 0.6161 -0.3579 0.0555 -0.4497 -0.0082 0.2779 337. (0.00648) RY*( 3) C 37 s( 0.22%)p12.60( 2.78%)d99.99( 97.00%) 0.0000 0.0016 0.0469 0.0526 0.0934 -0.0295 -0.0717 -0.0437 -0.0916 -0.6181 0.4296 0.1700 -0.1703 -0.5878 338. (0.00358) RY*( 4) C 37 s( 5.33%)p 5.52( 29.39%)d12.25( 65.28%) -0.0000 -0.0045 0.2308 0.0053 0.3163 -0.0277 -0.0956 0.0144 0.4286 0.4270 -0.2985 0.2374 -0.2527 -0.5110 339. (0.00300) RY*( 5) C 37 s( 17.00%)p 3.52( 59.88%)d 1.36( 23.12%) -0.0000 0.0181 0.4119 0.0072 0.3448 -0.0448 -0.4624 -0.0136 -0.5136 -0.0718 -0.1839 -0.0413 -0.3514 0.2590 340. (0.00214) RY*( 6) C 37 s( 12.13%)p 2.51( 30.46%)d 4.73( 57.41%) -0.0000 0.0018 0.3483 -0.0219 -0.5493 -0.0298 0.0036 0.0238 0.0302 -0.1172 -0.2945 -0.6062 -0.1434 -0.2926 341. (0.00107) RY*( 7) C 37 s( 39.97%)p 0.29( 11.53%)d 1.21( 48.50%) 0.0000 0.0139 0.6321 -0.0278 -0.1379 -0.0010 -0.2702 -0.0184 0.1488 0.1537 0.4103 0.1138 0.5263 0.0559 342. (0.00025) RY*( 8) C 37 s( 3.49%)p 7.63( 26.60%)d20.06( 69.92%) -0.0000 -0.0084 0.1865 0.0048 -0.3936 -0.0082 0.1066 -0.0137 0.3153 -0.0628 0.2003 0.3546 -0.6170 0.3856 343. (0.00005) RY*( 9) C 37 s( 1.49%)p 1.67( 2.49%)d64.24( 96.01%) 344. (0.00314) RY*( 1) C 38 s( 0.28%)p99.99( 93.11%)d23.59( 6.61%) 0.0000 -0.0080 0.0523 -0.0054 0.1993 0.0068 0.6469 -0.0240 -0.6872 0.0372 -0.1486 0.1443 0.0939 0.1142 345. (0.00244) RY*( 2) C 38 s( 7.60%)p11.02( 83.69%)d 1.15( 8.72%) -0.0000 0.0235 0.2746 -0.0016 0.7489 -0.0177 0.2758 0.0098 0.4467 -0.1747 -0.0026 -0.1745 0.1096 -0.1190 346. (0.00097) RY*( 3) C 38 s( 30.33%)p 1.05( 31.95%)d 1.24( 37.72%) 0.0000 -0.0129 0.5506 -0.0131 -0.3486 -0.0060 0.3818 -0.0037 0.2280 0.1984 0.0330 0.1116 -0.5500 -0.1473 347. (0.00052) RY*( 4) C 38 s( 38.49%)p 0.89( 34.36%)d 0.71( 27.15%) -0.0000 0.0056 0.6204 -0.0015 0.1945 0.0129 -0.5051 0.0058 -0.2244 -0.1331 -0.1711 0.2988 -0.0417 0.3654 348. (0.00030) RY*( 5) C 38 s( 3.24%)p 7.35( 23.77%)d22.56( 73.00%) -0.0000 0.0031 0.1798 0.0021 0.1401 0.0087 -0.2745 0.0028 -0.3776 0.3174 -0.1559 -0.5967 -0.1441 -0.4776 349. (0.00011) RY*( 6) C 38 s( 1.10%)p 2.89( 3.17%)d87.30( 95.74%) 0.0000 0.0039 0.1047 0.0043 0.0135 -0.0193 0.0470 -0.0116 0.1695 0.7725 0.0807 -0.1612 0.3233 0.4729 350. (0.00007) RY*( 7) C 38 s( 0.80%)p 7.85( 6.24%)d99.99( 92.96%) 351. (0.00004) RY*( 8) C 38 s( 5.04%)p 1.32( 6.64%)d17.54( 88.33%) 352. (0.00002) RY*( 9) C 38 s( 13.22%)p 1.30( 17.15%)d 5.27( 69.63%) 353. (0.00393) RY*( 1) C 39 s( 5.28%)p16.06( 84.84%)d 1.87( 9.88%) 0.0000 0.0238 0.2286 -0.0228 -0.5898 -0.0064 0.0791 -0.0386 -0.7016 -0.0184 0.0633 -0.0277 0.0100 0.3059 354. (0.00353) RY*( 2) C 39 s( 1.58%)p52.20( 82.37%)d10.17( 16.05%) 0.0000 -0.0194 0.1241 0.0005 0.1660 -0.0431 0.8858 -0.0004 0.0982 -0.0194 -0.0746 -0.2642 0.2039 0.2077 355. (0.00194) RY*( 3) C 39 s( 24.52%)p 0.18( 4.51%)d 2.89( 70.97%) 0.0000 -0.0118 0.4950 -0.0145 -0.0828 -0.0287 0.1433 0.0160 0.1282 -0.5976 0.2727 0.1154 -0.3857 -0.3407 356. (0.00104) RY*( 4) C 39 s( 2.87%)p19.34( 55.47%)d14.53( 41.66%) -0.0000 0.0162 0.1686 -0.0083 0.5955 0.0259 -0.1803 -0.0045 -0.4084 -0.4148 -0.0385 0.1692 0.4488 0.1141 357. (0.00096) RY*( 5) C 39 s( 13.33%)p 1.32( 17.54%)d 5.19( 69.13%) 0.0000 0.0012 0.3651 -0.0100 0.2820 -0.0198 0.1727 0.0061 -0.2559 0.5629 -0.1978 0.4485 -0.2794 -0.2368 358. (0.00030) RY*( 6) C 39 s( 1.42%)p15.94( 22.61%)d53.54( 75.97%) 0.0000 -0.0008 0.1191 -0.0101 0.3987 -0.0376 -0.1807 0.0133 -0.1811 0.1296 0.2251 -0.6307 -0.4909 0.2311 359. (0.00027) RY*( 7) C 39 s( 16.88%)p 0.26( 4.34%)d 4.67( 78.78%) -0.0000 0.0011 0.4108 0.0089 -0.1282 -0.0104 -0.1635 0.0071 -0.0039 0.1892 -0.1287 -0.5009 0.4376 -0.5413 360. (0.00003) RY*( 8) C 39 s( 0.62%)p 2.21( 1.36%)d99.99( 98.02%) 361. (0.00003) RY*( 9) C 39 s( 33.55%)p 0.81( 27.33%)d 1.17( 39.12%) 362. (0.00494) RY*( 1) C 40 s( 1.49%)p62.86( 93.37%)d 3.47( 5.15%) -0.0000 0.0093 0.1215 -0.0016 -0.2295 -0.0109 -0.4565 0.0239 0.8197 -0.0872 0.0000 0.0415 0.0537 0.1982 363. (0.00241) RY*( 2) C 40 s( 1.26%)p65.13( 82.09%)d13.21( 16.65%) -0.0000 0.0261 0.1092 -0.0008 0.7107 0.0105 0.3785 0.0083 0.4152 0.3217 0.1343 0.0898 -0.1751 0.0793 364. (0.00106) RY*( 3) C 40 s( 9.08%)p 6.72( 61.05%)d 3.29( 29.87%) 0.0000 -0.0062 0.3013 -0.0148 0.5563 -0.0001 -0.5138 -0.0045 -0.1918 -0.5042 -0.0795 -0.0201 -0.1649 -0.1028 365. (0.00063) RY*( 4) C 40 s( 26.42%)p 0.78( 20.69%)d 2.00( 52.89%) 0.0000 0.0025 0.5140 0.0027 -0.2679 -0.0133 0.3569 -0.0070 0.0867 -0.3205 0.4543 -0.3439 -0.2779 -0.1557 366. (0.00042) RY*( 5) C 40 s( 33.22%)p 0.17( 5.65%)d 1.84( 61.13%) 0.0000 0.0024 0.5763 0.0028 -0.0644 -0.0094 0.2181 -0.0115 0.0677 0.0461 -0.5381 0.2510 0.3766 -0.3389 367. (0.00014) RY*( 6) C 40 s( 4.48%)p 2.67( 11.98%)d18.65( 83.54%) -0.0000 -0.0051 0.2116 -0.0198 0.1359 0.0203 -0.2982 -0.0005 -0.1076 0.4068 0.3979 -0.4019 0.5818 -0.1078 368. (0.00002) RY*( 7) C 40 s( 3.14%)p 1.05( 3.29%)d29.82( 93.57%) 369. (0.00003) RY*( 8) C 40 s( 5.46%)p 2.96( 16.14%)d14.36( 78.40%) 370. (0.00001) RY*( 9) C 40 s( 15.55%)p 0.37( 5.82%)d 5.06( 78.64%) 371. (0.00457) RY*( 1) C 41 s( 0.49%)p99.99( 92.48%)d14.47( 7.03%) -0.0000 0.0068 0.0694 -0.0232 -0.8053 -0.0139 -0.5199 -0.0044 -0.0726 -0.0781 0.1126 0.0901 0.1930 -0.0785 372. (0.00211) RY*( 2) C 41 s( 3.17%)p26.23( 83.05%)d 4.35( 13.78%) 0.0000 0.0220 0.1766 -0.0044 -0.4266 0.0006 0.7476 -0.0064 -0.2992 -0.0147 0.2482 -0.2087 -0.0651 -0.1679 373. (0.00127) RY*( 3) C 41 s( 15.66%)p 4.19( 65.57%)d 1.20( 18.78%) 0.0000 -0.0035 0.3957 0.0129 -0.1829 -0.0170 0.1776 -0.0091 0.7682 0.0900 0.1397 0.2101 -0.1585 0.3015 374. (0.00084) RY*( 4) C 41 s( 27.60%)p 1.04( 28.75%)d 1.58( 43.65%) 0.0000 0.0001 0.5253 0.0060 0.1425 -0.0097 -0.0508 0.0110 -0.5142 -0.0381 0.0332 0.5958 -0.1377 0.2449 375. (0.00031) RY*( 5) C 41 s( 31.92%)p 0.01( 0.19%)d 2.13( 67.89%) 0.0000 -0.0018 0.5650 0.0084 -0.0230 -0.0048 -0.0320 -0.0012 -0.0146 -0.0533 -0.6626 -0.4438 0.1969 0.0358 376. (0.00011) RY*( 6) C 41 s( 0.25%)p14.97( 3.77%)d99.99( 95.97%) 0.0000 0.0004 0.0502 0.0064 -0.0236 -0.0055 0.0659 -0.0247 0.1793 -0.1603 -0.3297 0.3944 -0.2456 -0.7807 377. (0.00009) RY*( 7) C 41 s( 11.80%)p 1.28( 15.15%)d 6.19( 73.05%) 378. (0.00004) RY*( 8) C 41 s( 9.13%)p 1.12( 10.24%)d 8.83( 80.63%) 379. (0.00001) RY*( 9) C 41 s( 0.04%)p24.93( 0.91%)d99.99( 99.05%) 380. (0.00439) RY*( 1) C 42 s( 3.20%)p28.41( 90.90%)d 1.84( 5.90%) -0.0000 0.0257 0.1770 -0.0053 -0.1972 0.0334 0.8865 0.0118 0.2879 -0.1450 -0.0568 0.1791 0.0078 0.0512 381. (0.00208) RY*( 2) C 42 s( 1.95%)p39.46( 77.11%)d10.71( 20.93%) 0.0000 -0.0186 0.1385 0.0001 0.8307 0.0039 0.2161 -0.0121 -0.1847 -0.1141 0.4269 0.0238 0.0814 0.0828 382. (0.00129) RY*( 3) C 42 s( 3.48%)p21.67( 75.42%)d 6.06( 21.10%) -0.0000 -0.0053 0.1865 0.0200 -0.3977 -0.0010 0.1313 0.0085 -0.7605 -0.1583 0.2555 -0.1694 -0.1255 0.2761 383. (0.00056) RY*( 4) C 42 s( 40.58%)p 0.32( 13.17%)d 1.14( 46.24%) 0.0000 0.0038 0.6370 0.0130 -0.1963 -0.0015 -0.1961 -0.0111 0.2333 0.4128 0.3919 0.1578 0.3093 0.1338 384. (0.00031) RY*( 5) C 42 s( 18.66%)p 0.66( 12.29%)d 3.70( 69.05%) 0.0000 0.0022 0.4320 -0.0056 0.0799 0.0022 -0.0988 -0.0165 0.3262 -0.3040 -0.1177 -0.6853 -0.3062 0.1447 385. (0.00016) RY*( 6) C 42 s( 1.60%)p 1.56( 2.51%)d59.84( 95.89%) -0.0000 0.0013 0.1266 0.0173 -0.1259 -0.0044 0.0353 0.0196 -0.0853 -0.2560 0.1967 -0.2195 0.3145 -0.8412 386. (0.00007) RY*( 7) C 42 s( 11.05%)p 1.76( 19.50%)d 6.28( 69.44%) 387. (0.00004) RY*( 8) C 42 s( 18.18%)p 0.37( 6.76%)d 4.13( 75.06%) 388. (0.00002) RY*( 9) C 42 s( 1.38%)p 1.73( 2.40%)d69.56( 96.22%) 389. (0.00230) RY*( 1) H 43 s( 99.59%)p 0.00( 0.41%) 0.0041 0.9979 -0.0404 0.0332 -0.0374 390. (0.00019) RY*( 2) H 43 s( 0.00%)p 1.00(100.00%) 0.0056 -0.0027 0.6202 0.7830 -0.0466 391. (0.00011) RY*( 3) H 43 s( 0.01%)p 1.00( 99.99%) 0.0075 -0.0033 0.3977 -0.3652 -0.8417 392. (0.00004) RY*( 4) H 43 s( 0.51%)p99.99( 99.49%) 393. (0.00235) RY*( 1) H 44 s( 99.38%)p 0.01( 0.62%) 0.0056 0.9969 -0.0225 -0.0655 0.0379 394. (0.00018) RY*( 2) H 44 s( 0.12%)p99.99( 99.88%) -0.0055 0.0337 0.0920 -0.0931 -0.9908 395. (0.00014) RY*( 3) H 44 s( 0.05%)p99.99( 99.95%) -0.0000 0.0223 -0.8254 0.5495 -0.1275 396. (0.00004) RY*( 4) H 44 s( 0.55%)p99.99( 99.45%) 397. (0.00275) RY*( 1) H 45 s( 99.09%)p 0.01( 0.91%) 0.0058 0.9954 -0.0377 -0.0486 -0.0726 398. (0.00022) RY*( 2) H 45 s( 0.77%)p99.99( 99.23%) -0.0053 0.0878 0.2281 0.2028 0.9482 399. (0.00014) RY*( 3) H 45 s( 0.03%)p99.99( 99.97%) 0.0133 0.0120 -0.6483 0.7611 -0.0078 400. (0.00002) RY*( 4) H 45 s( 0.20%)p99.99( 99.80%) 401. (0.00221) RY*( 1) H 46 s( 99.19%)p 0.01( 0.81%) 0.0055 0.9959 -0.0211 -0.0761 0.0430 402. (0.00018) RY*( 2) H 46 s( 0.03%)p99.99( 99.97%) -0.0049 0.0163 0.9968 -0.0751 -0.0216 403. (0.00015) RY*( 3) H 46 s( 0.02%)p99.99( 99.98%) 0.0041 0.0121 -0.0472 -0.3556 -0.9334 404. (0.00004) RY*( 4) H 46 s( 0.86%)p99.99( 99.14%) 405. (0.00160) RY*( 1) H 47 s( 98.71%)p 0.01( 1.29%) 0.0042 0.9935 -0.0065 -0.0423 0.1052 406. (0.00019) RY*( 2) H 47 s( 0.13%)p99.99( 99.87%) -0.0038 0.0365 -0.0785 0.9950 0.0500 407. (0.00020) RY*( 3) H 47 s( 0.77%)p99.99( 99.23%) -0.0040 0.0879 -0.5011 0.0005 -0.8609 408. (0.00004) RY*( 4) H 47 s( 0.48%)p99.99( 99.52%) 409. (0.00145) RY*( 1) H 48 s( 99.16%)p 0.01( 0.84%) 0.0041 0.9958 -0.0176 0.0666 0.0603 410. (0.00020) RY*( 2) H 48 s( 0.03%)p99.99( 99.97%) 0.0076 0.0141 0.9849 0.1399 -0.1009 411. (0.00010) RY*( 3) H 48 s( 0.81%)p99.99( 99.19%) -0.0148 0.0887 0.0725 -0.8674 -0.4840 412. (0.00003) RY*( 4) H 48 s( 0.11%)p99.99( 99.89%) 413. (0.00191) RY*( 1) H 49 s( 99.07%)p 0.01( 0.93%) 0.0050 0.9953 0.0334 -0.0207 -0.0881 414. (0.00020) RY*( 2) H 49 s( 0.03%)p99.99( 99.97%) -0.0040 0.0153 -0.5948 -0.7926 0.1334 415. (0.00013) RY*( 3) H 49 s( 0.13%)p99.99( 99.87%) 0.0024 0.0354 -0.8017 0.5950 -0.0435 416. (0.00004) RY*( 4) H 49 s( 0.88%)p99.99( 99.12%) 417. (0.00401) RY*( 1) H 50 s( 99.69%)p 0.00( 0.31%) 0.0063 0.9984 0.0536 -0.0126 -0.0078 418. (0.00018) RY*( 2) H 50 s( 0.01%)p 1.00( 99.99%) 0.0093 0.0009 0.2006 0.9771 -0.0706 419. (0.00012) RY*( 3) H 50 s( 0.04%)p99.99( 99.96%) -0.0017 0.0211 -0.2257 0.1162 0.9670 420. (0.00004) RY*( 4) H 50 s( 0.36%)p99.99( 99.64%) 421. (0.00181) RY*( 1) H 51 s( 99.45%)p 0.01( 0.55%) 0.0044 0.9972 0.0206 -0.0628 -0.0334 422. (0.00019) RY*( 2) H 51 s( 0.05%)p99.99( 99.95%) -0.0045 0.0222 0.7368 0.6631 -0.1299 423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%) -0.0005 0.0018 -0.4417 0.3271 -0.8354 424. (0.00004) RY*( 4) H 51 s( 0.59%)p99.99( 99.41%) 425. (0.00455) RY*( 1) H 52 s( 99.60%)p 0.00( 0.40%) 0.0078 0.9980 0.0242 0.0576 0.0113 426. (0.00018) RY*( 2) H 52 s( 0.21%)p99.99( 99.79%) -0.0075 0.0452 0.2298 -0.7608 -0.6052 427. (0.00013) RY*( 3) H 52 s( 0.09%)p99.99( 99.91%) -0.0158 0.0247 -0.9179 0.0378 -0.3940 428. (0.00007) RY*( 4) H 52 s( 0.22%)p99.99( 99.78%) 429. (0.00218) RY*( 1) O 53 s( 10.23%)p 8.56( 87.59%)d 0.21( 2.18%) 0.0000 0.0040 0.3198 -0.0031 0.4710 -0.0033 -0.6181 -0.0020 -0.5216 -0.0614 0.0057 0.0910 -0.0583 -0.0794 430. (0.00196) RY*( 2) O 53 s( 0.01%)p99.99( 93.73%)d99.99( 6.25%) 0.0000 0.0096 -0.0064 -0.0023 -0.8242 -0.0076 -0.4787 -0.0014 -0.1697 0.1718 -0.0314 0.1427 0.0613 -0.0890 431. (0.00136) RY*( 3) O 53 s( 82.41%)p 0.12( 9.87%)d 0.09( 7.72%) -0.0000 -0.0066 0.9078 0.0012 -0.1742 0.0023 0.1297 -0.0059 0.2268 -0.0063 -0.0632 -0.2283 -0.1409 -0.0354 432. (0.00034) RY*( 4) O 53 s( 0.02%)p99.99( 67.01%)d99.99( 32.96%) 0.0000 0.0025 0.0152 -0.0018 -0.0731 0.0050 0.5149 -0.0031 -0.6322 0.2915 -0.3494 0.0404 -0.2070 -0.2794 433. (0.00016) RY*( 5) O 53 s( 0.07%)p33.57( 2.49%)d99.99( 97.43%) -0.0000 -0.0011 0.0272 0.0007 0.0474 -0.0087 -0.0458 0.0084 -0.1430 0.4817 -0.1905 -0.3321 0.2637 0.7254 434. (0.00010) RY*( 6) O 53 s( 0.74%)p45.98( 33.87%)d88.80( 65.40%) 435. (0.00003) RY*( 7) O 53 s( 6.40%)p 0.66( 4.21%)d13.96( 89.39%) 436. (0.00001) RY*( 8) O 53 s( 0.02%)p27.12( 0.50%)d99.99( 99.48%) 437. (0.00001) RY*( 9) O 53 s( 0.12%)p 7.74( 0.94%)d99.99( 98.93%) 438. (0.00225) RY*( 1) O 54 s( 0.10%)p99.99( 98.95%)d 9.33( 0.95%) 0.0000 0.0021 0.0318 -0.0062 -0.5907 -0.0020 -0.2169 -0.0044 -0.7704 0.0566 0.0055 0.0696 0.0084 -0.0366 439. (0.00067) RY*( 2) O 54 s( 1.74%)p55.42( 96.56%)d 0.98( 1.70%) -0.0000 -0.0008 0.1320 0.0076 -0.7796 -0.0032 0.2985 -0.0077 0.5183 0.0615 -0.0522 -0.0008 0.0003 0.1024 440. (0.00035) RY*( 3) O 54 s( 7.52%)p12.05( 90.64%)d 0.24( 1.83%) -0.0000 -0.0134 0.2739 -0.0064 -0.0909 0.0174 -0.8918 -0.0057 0.3203 -0.1040 0.0505 -0.0321 -0.0589 0.0213 441. (0.00033) RY*( 4) O 54 s( 89.48%)p 0.10( 9.07%)d 0.02( 1.45%) -0.0000 0.0007 0.9459 0.0052 0.1531 0.0127 0.2207 -0.0039 -0.1354 0.0295 0.0719 0.0199 0.0897 0.0072 442. (0.00005) RY*( 5) O 54 s( 0.87%)p 0.25( 0.22%)d99.99( 98.92%) 443. (0.00001) RY*( 6) O 54 s( 0.06%)p37.01( 2.12%)d99.99( 97.83%) 444. (0.00000) RY*( 7) O 54 s( 0.19%)p 3.30( 0.64%)d99.99( 99.17%) 445. (0.00001) RY*( 8) O 54 s( 0.02%)p26.64( 0.56%)d99.99( 99.42%) 446. (0.00001) RY*( 9) O 54 s( 0.01%)p 1.00( 1.59%)d61.73( 98.40%) 447. (0.08353) BD*( 1) C 1 - C 4 ( 52.35%) 0.7235* C 1 s( 38.74%)p 1.58( 61.19%)d 0.00( 0.07%) 0.0001 0.6213 -0.0374 0.4818 -0.0182 -0.5832 0.0131 0.1974 0.0112 -0.0201 0.0044 -0.0028 -0.0019 -0.0147 ( 47.65%) -0.6903* C 4 s( 26.62%)p 2.75( 73.31%)d 0.00( 0.07%) 0.0001 0.5159 -0.0067 -0.4997 -0.0124 0.6663 -0.0031 -0.1977 0.0149 -0.0188 0.0079 -0.0102 -0.0065 -0.0102 448. (0.09982) BD*( 1) C 1 - O 7 ( 70.06%) 0.8370* C 1 s( 27.39%)p 2.64( 72.28%)d 0.01( 0.33%) -0.0001 0.5232 0.0108 0.0048 -0.0240 0.2905 0.0405 -0.7973 -0.0230 0.0077 -0.0077 -0.0257 -0.0023 0.0498 ( 29.94%) -0.5472* O 7 s( 33.03%)p 2.03( 66.89%)d 0.00( 0.07%) -0.0001 0.5747 0.0036 -0.0535 -0.0076 -0.2574 0.0074 0.7744 0.0086 -0.0019 0.0039 -0.0200 -0.0056 0.0172 449. (0.01849) BD*( 1) C 1 - O 8 ( 66.86%) 0.8177* C 1 s( 33.22%)p 2.00( 66.60%)d 0.01( 0.18%) -0.0003 0.5740 0.0524 -0.4328 -0.0452 0.4344 0.0339 0.5351 0.0202 -0.0188 -0.0263 0.0271 0.0013 0.0039 ( 33.14%) -0.5757* O 8 s( 43.57%)p 1.29( 56.34%)d 0.00( 0.09%) 0.0000 0.6598 0.0178 0.5347 0.0123 -0.2429 -0.0066 -0.4670 -0.0139 -0.0116 -0.0225 0.0132 0.0086 0.0027 450. (0.19489) BD*( 2) C 1 - O 8 ( 68.69%) 0.8288* C 1 s( 0.46%)p99.99( 98.99%)d 1.20( 0.55%) 0.0000 -0.0671 -0.0082 0.7577 -0.0143 0.6171 -0.0226 0.1847 -0.0144 -0.0063 0.0295 0.0381 -0.0527 0.0190 ( 31.31%) -0.5596* O 8 s( 0.51%)p99.99( 99.33%)d 0.31( 0.16%) -0.0000 -0.0713 -0.0010 0.6501 0.0043 0.7022 0.0053 0.2784 0.0037 0.0058 -0.0098 -0.0226 0.0288 -0.0105 451. (0.08057) BD*( 1) C 2 - C 3 ( 48.23%) 0.6944* C 2 s( 26.59%)p 2.76( 73.35%)d 0.00( 0.07%) -0.0001 -0.5156 0.0062 -0.7711 -0.0092 0.1149 0.0044 -0.3539 0.0169 0.0057 -0.0190 0.0028 -0.0160 0.0048 ( 51.77%) -0.7195* C 3 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%) -0.0001 -0.6263 0.0363 0.6913 -0.0239 -0.1437 0.0018 0.3265 0.0090 0.0067 -0.0125 0.0003 -0.0172 0.0114 452. (0.04274) BD*( 1) C 2 - O 7 ( 69.22%) 0.8320* C 2 s( 18.19%)p 4.48( 81.51%)d 0.02( 0.30%) -0.0002 0.4260 0.0216 -0.4879 -0.0270 0.4677 0.0298 0.5972 -0.0076 -0.0229 -0.0324 0.0341 0.0008 0.0160 ( 30.78%) -0.5548* O 7 s( 28.74%)p 2.48( 71.19%)d 0.00( 0.07%) -0.0001 0.5361 -0.0001 0.4562 -0.0066 -0.4777 0.0070 -0.5248 -0.0082 -0.0206 -0.0101 0.0101 -0.0041 -0.0077 453. (0.01107) BD*( 1) C 2 - C 13 ( 48.26%) 0.6947* C 2 s( 30.32%)p 2.30( 69.64%)d 0.00( 0.04%) 0.0001 -0.5504 -0.0178 -0.0242 0.0176 -0.4333 0.0049 0.7125 -0.0106 -0.0016 0.0013 0.0165 0.0038 -0.0091 ( 51.74%) -0.7193* C 13 s( 28.49%)p 2.51( 71.46%)d 0.00( 0.05%) -0.0005 -0.5335 -0.0165 0.0192 0.0128 0.4184 0.0056 -0.7341 -0.0076 -0.0004 0.0009 0.0163 0.0045 -0.0132 454. (0.02906) BD*( 1) C 2 - H 18 ( 36.34%) 0.6029* C 2 s( 24.93%)p 3.01( 75.04%)d 0.00( 0.03%) -0.0002 0.4989 -0.0184 -0.4051 -0.0078 -0.7600 0.0114 -0.0912 -0.0158 0.0100 0.0006 -0.0025 -0.0118 -0.0101 ( 63.66%) -0.7979* H 18 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0074 0.0187 0.0304 0.0045 455. (0.09701) BD*( 1) C 3 - O 5 ( 70.12%) 0.8374* C 3 s( 27.18%)p 2.67( 72.50%)d 0.01( 0.32%) -0.0001 0.5212 0.0119 0.0385 0.0397 -0.2181 -0.0082 0.8204 0.0357 0.0011 -0.0054 -0.0213 -0.0078 0.0518 ( 29.88%) -0.5466* O 5 s( 33.45%)p 1.99( 66.47%)d 0.00( 0.07%) -0.0001 0.5784 0.0035 0.0124 0.0112 0.1911 0.0018 -0.7924 -0.0059 -0.0022 0.0099 -0.0101 -0.0004 0.0231 456. (0.01852) BD*( 1) C 3 - O 6 ( 67.02%) 0.8187* C 3 s( 33.17%)p 2.01( 66.65%)d 0.01( 0.18%) -0.0003 0.5735 0.0527 0.7163 0.0593 0.0958 -0.0023 -0.3749 -0.0135 0.0080 -0.0311 -0.0013 0.0265 -0.0106 ( 32.98%) -0.5742* O 6 s( 44.20%)p 1.26( 55.71%)d 0.00( 0.09%) 0.0000 0.6646 0.0169 -0.6315 -0.0153 -0.0039 -0.0020 0.3974 0.0116 0.0020 -0.0237 -0.0000 0.0173 -0.0035 457. (0.20637) BD*( 2) C 3 - O 6 ( 69.76%) 0.8352* C 3 s( 0.11%)p99.99( 99.33%)d 5.33( 0.57%) 0.0000 -0.0326 -0.0007 0.0405 0.0026 0.9570 -0.0319 0.2733 -0.0048 0.0614 0.0162 -0.0358 -0.0022 -0.0188 ( 30.24%) -0.5499* O 6 s( 0.10%)p99.99( 99.74%)d 1.47( 0.15%) -0.0000 -0.0321 -0.0011 0.1174 0.0039 0.9598 0.0058 0.2499 -0.0006 -0.0327 -0.0062 0.0179 -0.0012 0.0093 458. (0.04489) BD*( 1) C 4 - O 5 ( 69.73%) 0.8350* C 4 s( 17.97%)p 4.55( 81.73%)d 0.02( 0.30%) -0.0002 0.4233 0.0226 0.7869 0.0379 0.1390 -0.0080 -0.4209 0.0130 0.0149 -0.0413 -0.0109 0.0310 -0.0062 ( 30.27%) -0.5502* O 5 s( 28.86%)p 2.46( 71.07%)d 0.00( 0.07%) -0.0002 0.5372 -0.0005 -0.7561 0.0080 -0.1342 -0.0054 0.3476 0.0087 0.0028 -0.0046 -0.0007 0.0230 -0.0111 459. (0.01094) BD*( 1) C 4 - C 9 ( 48.39%) 0.6956* C 4 s( 30.16%)p 2.31( 69.81%)d 0.00( 0.04%) 0.0000 -0.5488 -0.0182 -0.1538 -0.0097 0.0660 0.0084 -0.8184 0.0122 0.0017 -0.0074 0.0003 -0.0002 -0.0180 ( 51.61%) -0.7184* C 9 s( 28.56%)p 2.50( 71.39%)d 0.00( 0.05%) -0.0005 -0.5342 -0.0162 0.1301 -0.0060 -0.0851 0.0091 0.8304 0.0114 0.0008 -0.0056 0.0033 -0.0004 -0.0204 460. (0.03010) BD*( 1) C 4 - H 17 ( 36.45%) 0.6038* C 4 s( 25.29%)p 2.95( 74.67%)d 0.00( 0.03%) 0.0002 -0.5026 0.0185 0.3204 -0.0084 0.7290 0.0037 0.3351 -0.0167 -0.0096 -0.0084 -0.0121 0.0053 0.0023 ( 63.55%) -0.7972* H 17 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0092 -0.0139 -0.0305 -0.0119 461. (0.00752) BD*( 1) C 9 - H 10 ( 38.30%) 0.6189* C 9 s( 23.82%)p 3.20( 76.15%)d 0.00( 0.03%) -0.0000 -0.4880 0.0055 -0.3736 -0.0006 -0.7167 0.0111 -0.3285 -0.0166 -0.0102 -0.0033 -0.0078 0.0075 0.0057 ( 61.70%) -0.7855* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0128 0.0253 0.0121 462. (0.00441) BD*( 1) C 9 - H 11 ( 37.83%) 0.6150* C 9 s( 23.79%)p 3.20( 76.19%)d 0.00( 0.03%) -0.0000 -0.4877 0.0048 0.7547 -0.0098 0.1306 -0.0000 -0.4182 -0.0149 -0.0041 0.0093 0.0019 -0.0116 0.0053 ( 62.17%) -0.7885* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0005 -0.0274 -0.0026 0.0154 463. (0.00633) BD*( 1) C 9 - H 12 ( 38.61%) 0.6213* C 9 s( 23.83%)p 3.19( 76.14%)d 0.00( 0.03%) -0.0000 -0.4882 0.0026 -0.5229 0.0037 0.6793 -0.0085 -0.1619 -0.0149 0.0136 -0.0006 0.0027 0.0041 0.0085 ( 61.39%) -0.7835* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0011 0.0186 -0.0231 0.0059 464. (0.00752) BD*( 1) C 13 - H 14 ( 38.33%) 0.6191* C 13 s( 23.85%)p 3.19( 76.12%)d 0.00( 0.03%) -0.0000 -0.4884 0.0056 -0.3763 0.0061 -0.7805 -0.0023 -0.1001 0.0193 -0.0111 -0.0018 -0.0047 0.0078 0.0073 ( 61.67%) -0.7853* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0132 0.0277 0.0030 465. (0.00428) BD*( 1) C 13 - H 15 ( 38.11%) 0.6173* C 13 s( 23.76%)p 3.21( 76.21%)d 0.00( 0.03%) -0.0000 -0.4874 0.0045 -0.4533 0.0034 0.4473 -0.0139 0.5968 0.0119 0.0094 0.0086 -0.0104 0.0013 -0.0004 ( 61.89%) -0.7867* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0003 0.0175 -0.0147 -0.0213 466. (0.00585) BD*( 1) C 13 - H 16 ( 38.16%) 0.6178* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) 0.0000 0.4888 -0.0030 -0.8075 0.0118 0.1227 0.0078 -0.3058 -0.0092 -0.0023 0.0074 0.0003 0.0133 -0.0059 ( 61.84%) -0.7864* H 16 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0011 0.0286 -0.0052 0.0104 467. (0.06049) BD*( 1) C 19 - C 20 ( 51.62%) 0.7184* C 19 s( 41.09%)p 1.43( 58.86%)d 0.00( 0.05%) 0.0001 0.6398 -0.0384 0.6418 -0.0299 0.3026 0.0089 -0.2892 -0.0200 0.0128 -0.0120 -0.0006 0.0141 -0.0062 ( 48.38%) -0.6956* C 20 s( 25.40%)p 2.94( 74.54%)d 0.00( 0.06%) 0.0002 0.5039 0.0047 -0.7077 -0.0162 -0.3381 -0.0011 0.3602 -0.0152 0.0155 -0.0137 -0.0055 0.0094 -0.0050 468. (0.10582) BD*( 1) C 19 - O 35 ( 70.35%) 0.8388* C 19 s( 26.35%)p 2.78( 73.32%)d 0.01( 0.33%) -0.0001 0.5132 0.0130 0.0411 -0.0326 -0.6950 -0.0345 0.4956 0.0250 -0.0097 0.0091 -0.0429 -0.0357 0.0034 ( 29.65%) -0.5445* O 35 s( 33.77%)p 1.96( 66.16%)d 0.00( 0.07%) -0.0001 0.5811 0.0018 -0.0481 -0.0092 0.6633 0.0042 -0.4682 -0.0027 0.0062 -0.0043 -0.0208 -0.0142 -0.0001 469. (0.02019) BD*( 1) C 19 - O 36 ( 67.35%) 0.8207* C 19 s( 32.40%)p 2.08( 67.40%)d 0.01( 0.20%) -0.0002 0.5665 0.0551 -0.7537 -0.0608 0.3025 0.0114 -0.1030 -0.0007 -0.0260 0.0096 0.0010 0.0293 -0.0203 ( 32.65%) -0.5714* O 36 s( 44.79%)p 1.23( 55.12%)d 0.00( 0.09%) 0.0000 0.6690 0.0170 0.6744 0.0147 -0.2667 -0.0073 0.1582 0.0042 -0.0177 0.0098 -0.0019 0.0173 -0.0123 470. (0.20200) BD*( 2) C 19 - O 36 ( 69.86%) 0.8358* C 19 s( 0.03%)p99.99( 99.38%)d20.90( 0.59%) 0.0000 -0.0147 -0.0083 0.1078 -0.0054 0.5721 -0.0220 0.8084 -0.0291 -0.0372 -0.0587 0.0142 -0.0238 -0.0184 ( 30.14%) -0.5490* O 36 s( 0.04%)p99.99( 99.81%)d 3.81( 0.15%) 0.0000 -0.0197 -0.0003 0.0632 0.0000 0.5881 0.0021 0.8051 0.0069 0.0198 0.0287 -0.0076 0.0106 0.0095 471. (0.01631) BD*( 1) C 20 - C 22 ( 48.50%) 0.6964* C 20 s( 28.18%)p 2.55( 71.78%)d 0.00( 0.04%) -0.0001 -0.5308 -0.0060 -0.5436 -0.0130 -0.2782 -0.0165 -0.5866 0.0183 -0.0047 -0.0129 -0.0056 -0.0066 -0.0096 ( 51.50%) -0.7176* C 22 s( 26.16%)p 2.82( 73.78%)d 0.00( 0.05%) -0.0003 -0.5114 -0.0085 0.5598 -0.0078 0.3328 -0.0116 0.5594 0.0244 -0.0124 -0.0156 -0.0099 -0.0056 -0.0028 472. (0.01081) BD*( 1) C 20 - H 25 ( 36.31%) 0.6026* C 20 s( 24.05%)p 3.16( 75.93%)d 0.00( 0.02%) 0.0002 -0.4904 0.0005 0.2326 -0.0085 -0.6470 0.0138 0.5350 0.0044 0.0076 -0.0055 0.0114 0.0038 -0.0021 ( 63.69%) -0.7980* H 25 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0032 -0.0102 0.0258 -0.0181 473. (0.01249) BD*( 1) C 20 - H 29 ( 38.20%) 0.6180* C 20 s( 22.28%)p 3.49( 77.69%)d 0.00( 0.03%) -0.0002 0.4720 -0.0065 0.3851 -0.0006 -0.6234 0.0166 -0.4891 -0.0216 -0.0069 -0.0043 0.0125 -0.0094 -0.0048 ( 61.80%) -0.7861* H 29 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0018 -0.0144 0.0194 0.0205 474. (0.02286) BD*( 1) C 21 - C 23 ( 49.94%) 0.7067* C 21 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%) -0.0002 -0.5568 -0.0020 -0.3756 -0.0110 -0.4679 0.0240 -0.5732 -0.0152 -0.0091 -0.0102 -0.0142 0.0028 -0.0037 ( 50.06%) -0.7075* C 23 s( 26.64%)p 2.75( 73.31%)d 0.00( 0.05%) -0.0002 -0.5160 -0.0115 0.4240 0.0031 0.4538 0.0220 0.5890 -0.0050 -0.0097 -0.0139 -0.0141 0.0015 -0.0051 475. (0.02141) BD*( 1) C 21 - H 27 ( 39.73%) 0.6303* C 21 s( 25.13%)p 2.98( 74.84%)d 0.00( 0.04%) -0.0000 0.5009 -0.0179 0.4457 -0.0009 -0.0500 -0.0324 -0.7390 0.0049 0.0003 -0.0147 0.0008 0.0021 0.0123 ( 60.27%) -0.7763* H 27 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0044 -0.0172 0.0041 0.0263 476. (0.01245) BD*( 1) C 21 - H 30 ( 38.68%) 0.6220* C 21 s( 24.74%)p 3.04( 75.23%)d 0.00( 0.04%) -0.0001 0.4974 0.0032 -0.1742 -0.0086 -0.7999 0.0134 0.2853 -0.0213 0.0080 -0.0042 -0.0079 -0.0142 -0.0052 ( 61.32%) -0.7830* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0059 0.0296 -0.0100 477. (0.03100) BD*( 1) C 21 - O 35 ( 69.60%) 0.8343* C 21 s( 19.09%)p 4.22( 80.60%)d 0.02( 0.31%) 0.0000 0.4361 0.0265 -0.7903 -0.0466 0.3692 -0.0174 -0.2065 0.0020 -0.0351 0.0206 -0.0112 0.0280 -0.0228 ( 30.40%) -0.5513* O 35 s( 30.21%)p 2.31( 69.73%)d 0.00( 0.06%) -0.0002 0.5496 0.0017 0.7577 -0.0071 -0.3090 -0.0134 0.1658 0.0069 -0.0055 0.0013 -0.0015 0.0210 -0.0130 478. (0.01498) BD*( 1) C 22 - C 24 ( 50.05%) 0.7074* C 22 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0002 0.5285 0.0062 -0.1411 0.0142 -0.2771 0.0203 0.7892 0.0128 0.0036 -0.0054 -0.0118 -0.0014 0.0151 ( 49.95%) -0.7068* C 24 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0002 0.5259 0.0059 0.1411 0.0127 0.2268 0.0281 -0.8066 0.0059 0.0014 -0.0052 -0.0073 -0.0017 0.0185 479. (0.01384) BD*( 1) C 22 - H 26 ( 38.81%) 0.6230* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) 0.0001 -0.4749 0.0073 -0.8143 -0.0020 0.2196 -0.0196 0.2498 0.0017 0.0085 0.0084 -0.0015 -0.0115 0.0063 ( 61.19%) -0.7822* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0031 0.0293 -0.0053 -0.0088 480. (0.01262) BD*( 1) C 22 - H 31 ( 36.85%) 0.6071* C 22 s( 23.27%)p 3.30( 76.71%)d 0.00( 0.03%) 0.0001 -0.4823 0.0046 0.0533 -0.0151 -0.8736 0.0093 0.0256 0.0027 0.0029 0.0007 0.0002 0.0142 0.0088 ( 63.15%) -0.7947* H 31 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0044 -0.0038 0.0329 -0.0023 481. (0.01699) BD*( 1) C 23 - C 24 ( 49.29%) 0.7021* C 23 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0003 -0.5322 -0.0056 0.0518 -0.0079 -0.8330 -0.0039 0.1383 -0.0246 0.0024 -0.0026 0.0078 0.0158 0.0080 ( 50.71%) -0.7121* C 24 s( 27.22%)p 2.67( 72.73%)d 0.00( 0.05%) -0.0003 -0.5217 -0.0081 -0.0587 -0.0092 0.8426 0.0037 -0.1137 -0.0304 0.0022 -0.0004 0.0036 0.0191 0.0093 482. (0.01324) BD*( 1) C 23 - H 28 ( 38.54%) 0.6208* C 23 s( 22.24%)p 3.49( 77.72%)d 0.00( 0.03%) 0.0001 -0.4716 0.0083 -0.8453 0.0042 0.2496 0.0025 0.0032 -0.0193 0.0107 0.0023 -0.0012 -0.0115 0.0088 ( 61.46%) -0.7840* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 0.0304 -0.0077 0.0014 483. (0.01316) BD*( 1) C 23 - H 32 ( 38.37%) 0.6194* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%) 0.0001 -0.4768 0.0054 0.3196 -0.0173 0.1923 0.0013 -0.7955 0.0036 -0.0028 0.0101 0.0067 -0.0023 -0.0120 ( 61.63%) -0.7851* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 -0.0105 -0.0065 0.0286 484. (0.01099) BD*( 1) C 24 - H 33 ( 37.99%) 0.6163* C 24 s( 22.60%)p 3.42( 77.37%)d 0.00( 0.03%) 0.0001 -0.4754 0.0008 -0.5781 0.0189 -0.4050 -0.0024 -0.5245 0.0017 -0.0087 -0.0118 -0.0083 -0.0038 -0.0009 ( 62.01%) -0.7875* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0192 0.0156 0.0188 485. (0.01658) BD*( 1) C 24 - H 34 ( 38.19%) 0.6180* C 24 s( 22.41%)p 3.46( 77.55%)d 0.00( 0.04%) -0.0001 0.4733 -0.0108 -0.8008 0.0136 0.2707 0.0158 0.2452 0.0173 -0.0080 -0.0068 0.0030 0.0132 -0.0078 ( 61.81%) -0.7862* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0046 0.0269 -0.0122 -0.0098 486. (0.06248) BD*( 1) C 37 - C 38 ( 51.94%) 0.7207* C 37 s( 40.56%)p 1.46( 59.38%)d 0.00( 0.06%) 0.0000 0.6358 -0.0369 -0.4851 -0.0052 -0.5011 0.0377 -0.3255 -0.0080 0.0171 0.0060 0.0131 -0.0017 -0.0087 ( 48.06%) -0.6932* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.05%) 0.0002 0.5069 0.0048 0.5668 -0.0102 0.5364 0.0204 0.3646 -0.0005 0.0154 0.0107 0.0130 0.0017 -0.0049 487. (0.10389) BD*( 1) C 37 - O 53 ( 70.23%) 0.8380* C 37 s( 26.69%)p 2.73( 72.98%)d 0.01( 0.33%) -0.0001 0.5165 0.0108 0.4235 0.0308 -0.2160 0.0198 0.7078 0.0382 -0.0196 0.0348 -0.0253 0.0083 0.0312 ( 29.77%) -0.5456* O 53 s( 33.75%)p 1.96( 66.18%)d 0.00( 0.07%) -0.0001 0.5809 0.0022 -0.3904 0.0001 0.2080 0.0096 -0.6827 -0.0046 -0.0013 0.0209 -0.0014 0.0066 0.0146 488. (0.02161) BD*( 1) C 37 - O 54 ( 67.32%) 0.8205* C 37 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%) -0.0002 0.5662 0.0525 0.2174 0.0174 0.7197 0.0570 -0.3250 -0.0127 0.0171 -0.0113 -0.0245 -0.0285 -0.0141 ( 32.68%) -0.5716* O 54 s( 44.36%)p 1.25( 55.56%)d 0.00( 0.09%) 0.0000 0.6658 0.0175 -0.0474 0.0002 -0.7076 -0.0160 0.2287 0.0068 0.0040 -0.0035 -0.0161 -0.0219 -0.0099 489. (0.19967) BD*( 2) C 37 - O 54 ( 69.59%) 0.8342* C 37 s( 0.24%)p99.99( 99.17%)d 2.40( 0.59%) 0.0000 -0.0479 -0.0124 0.7296 -0.0276 -0.4212 0.0088 -0.5300 0.0172 0.0469 -0.0262 -0.0272 0.0373 0.0294 ( 30.41%) -0.5515* O 54 s( 0.36%)p99.99( 99.49%)d 0.41( 0.15%) 0.0000 -0.0602 -0.0018 0.7550 0.0047 -0.2949 -0.0052 -0.5813 -0.0041 -0.0248 0.0143 0.0163 -0.0153 -0.0129 490. (0.01643) BD*( 1) C 38 - C 40 ( 48.68%) 0.6977* C 38 s( 28.30%)p 2.53( 71.67%)d 0.00( 0.03%) -0.0001 -0.5319 -0.0067 -0.3730 0.0207 0.7049 0.0060 0.2826 0.0181 0.0131 0.0038 -0.0069 0.0045 0.0099 ( 51.32%) -0.7164* C 40 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) -0.0003 -0.5138 -0.0085 0.3497 0.0246 -0.7151 -0.0017 -0.3177 0.0132 0.0129 0.0052 -0.0137 0.0102 0.0068 491. (0.00918) BD*( 1) C 38 - H 43 ( 37.00%) 0.6083* C 38 s( 23.52%)p 3.25( 76.45%)d 0.00( 0.02%) -0.0002 0.4850 -0.0007 -0.4043 -0.0070 0.4145 -0.0053 -0.6550 0.0133 -0.0066 0.0079 -0.0114 -0.0013 0.0030 ( 63.00%) -0.7937* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0143 -0.0171 0.0230 492. (0.01173) BD*( 1) C 38 - H 47 ( 37.99%) 0.6164* C 38 s( 22.38%)p 3.47( 77.59%)d 0.00( 0.03%) -0.0002 0.4731 -0.0066 -0.6127 -0.0189 -0.2062 0.0090 0.5977 -0.0166 0.0031 -0.0141 -0.0026 0.0040 0.0087 ( 62.01%) -0.7875* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0017 0.0246 0.0067 -0.0191 493. (0.02218) BD*( 1) C 39 - C 41 ( 49.80%) 0.7057* C 39 s( 31.12%)p 2.21( 68.84%)d 0.00( 0.04%) -0.0002 -0.5579 -0.0014 -0.4444 -0.0106 0.5148 0.0155 0.4743 -0.0244 0.0108 0.0112 -0.0126 0.0015 -0.0011 ( 50.20%) -0.7085* C 41 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) -0.0003 -0.5148 -0.0116 0.4496 -0.0041 -0.5645 -0.0010 -0.4615 -0.0226 0.0147 0.0111 -0.0130 0.0027 0.0010 494. (0.02154) BD*( 1) C 39 - H 45 ( 39.85%) 0.6312* C 39 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) -0.0000 0.5001 -0.0177 -0.8417 0.0037 -0.1985 -0.0016 0.0167 0.0328 0.0063 0.0006 0.0007 0.0166 -0.0081 ( 60.15%) -0.7756* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0044 0.0303 0.0084 -0.0031 495. (0.01246) BD*( 1) C 39 - H 48 ( 38.61%) 0.6213* C 39 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.04%) 0.0001 -0.4980 -0.0034 -0.2997 0.0169 -0.0491 -0.0150 -0.8116 0.0135 -0.0014 -0.0092 -0.0042 -0.0043 -0.0157 ( 61.39%) -0.7835* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0106 0.0014 0.0300 496. (0.03161) BD*( 1) C 39 - O 53 ( 69.75%) 0.8352* C 39 s( 18.99%)p 4.25( 80.70%)d 0.02( 0.31%) 0.0000 0.4350 0.0268 0.0557 0.0151 0.8292 0.0437 -0.3373 0.0191 0.0040 -0.0004 -0.0344 -0.0408 -0.0149 ( 30.25%) -0.5500* O 53 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0002 0.5507 0.0013 -0.0804 0.0093 -0.7832 0.0049 0.2755 0.0140 0.0116 0.0003 -0.0035 -0.0188 -0.0117 497. (0.01524) BD*( 1) C 40 - C 42 ( 49.35%) 0.7025* C 40 s( 28.40%)p 2.52( 71.56%)d 0.00( 0.04%) -0.0002 -0.5329 -0.0047 -0.7924 -0.0049 0.1159 0.0165 -0.2711 0.0222 0.0040 -0.0113 0.0003 -0.0142 0.0064 ( 50.65%) -0.7117* C 42 s( 27.27%)p 2.67( 72.69%)d 0.00( 0.05%) -0.0002 -0.5221 -0.0077 0.8109 0.0019 -0.1219 0.0141 0.2312 0.0288 0.0058 -0.0080 0.0008 -0.0171 0.0079 498. (0.01383) BD*( 1) C 40 - H 44 ( 38.68%) 0.6219* C 40 s( 22.57%)p 3.43( 77.40%)d 0.00( 0.03%) -0.0001 0.4751 -0.0068 -0.4988 -0.0018 -0.6872 -0.0024 0.2292 -0.0193 0.0140 -0.0039 -0.0068 -0.0036 -0.0068 ( 61.32%) -0.7831* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0175 0.0250 -0.0063 499. (0.01065) BD*( 1) C 40 - H 49 ( 38.05%) 0.6169* C 40 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%) -0.0001 0.4747 -0.0039 -0.0120 -0.0064 0.0436 -0.0138 -0.8787 0.0079 0.0006 -0.0000 -0.0023 -0.0000 0.0175 ( 61.95%) -0.7871* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0008 -0.0005 0.0312 500. (0.01671) BD*( 1) C 41 - C 42 ( 49.54%) 0.7039* C 41 s( 28.06%)p 2.56( 71.90%)d 0.00( 0.04%) -0.0003 -0.5297 -0.0058 0.1192 -0.0203 -0.1028 0.0151 0.8328 0.0045 0.0030 -0.0073 0.0050 0.0007 -0.0176 ( 50.46%) -0.7103* C 42 s( 27.10%)p 2.69( 72.85%)d 0.00( 0.05%) -0.0003 -0.5206 -0.0072 -0.0785 -0.0256 0.1111 0.0186 -0.8420 -0.0023 0.0013 -0.0015 0.0040 -0.0009 -0.0210 501. (0.01329) BD*( 1) C 41 - H 46 ( 38.77%) 0.6226* C 41 s( 22.18%)p 3.51( 77.78%)d 0.00( 0.03%) -0.0001 0.4709 -0.0082 -0.2434 0.0195 -0.8145 -0.0016 0.2341 0.0027 0.0097 -0.0044 -0.0094 -0.0099 -0.0059 ( 61.23%) -0.7825* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0070 0.0295 -0.0072 502. (0.01419) BD*( 1) C 41 - H 50 ( 37.63%) 0.6134* C 41 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.03%) 0.0001 -0.4816 0.0056 -0.8505 0.0094 -0.0798 0.0144 -0.1943 0.0002 -0.0035 -0.0071 -0.0010 -0.0129 0.0081 ( 62.37%) -0.7897* H 50 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0047 0.0316 0.0034 0.0051 503. (0.01088) BD*( 1) C 42 - H 51 ( 38.16%) 0.6178* C 42 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) 0.0001 -0.4738 0.0006 -0.3166 -0.0051 0.7085 -0.0181 0.4155 0.0007 0.0083 0.0048 -0.0113 0.0080 0.0033 ( 61.84%) -0.7864* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0125 -0.0238 -0.0154 504. (0.01917) BD*( 1) C 42 - H 52 ( 37.22%) 0.6101* C 42 s( 23.08%)p 3.33( 76.88%)d 0.00( 0.03%) 0.0001 -0.4803 0.0114 -0.4847 -0.0141 -0.6852 0.0204 0.2523 0.0127 -0.0126 0.0050 0.0063 0.0068 0.0081 ( 62.78%) -0.7923* H 52 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0060 0.0220 0.0237 -0.0086 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 4 77.2 309.3 74.1 309.1 3.0 102.3 127.7 1.7 2. BD ( 1) C 1 - O 7 161.2 79.9 158.0 93.3 5.7 18.2 256.3 1.3 3. BD ( 1) C 1 - O 8 49.1 145.3 50.3 135.6 7.5 128.7 335.5 8.2 4. BD ( 2) C 1 - O 8 49.1 145.3 100.1 218.6 84.4 106.3 227.2 85.3 5. BD ( 1) C 2 - C 3 66.8 349.6 66.9 351.3 1.6 116.2 168.0 3.3 6. BD ( 1) C 2 - O 7 50.2 135.3 -- -- -- 129.3 313.7 1.3 7. BD ( 1) C 2 - C 13 150.0 86.5 148.6 89.1 1.9 -- -- -- 8. BD ( 1) C 2 - H 18 96.7 243.1 97.1 241.1 2.0 -- -- -- 9. BD ( 1) C 3 - O 5 13.8 268.4 15.6 289.1 5.5 166.3 83.0 1.3 10. BD ( 1) C 3 - O 6 120.3 4.4 116.4 6.9 4.4 57.7 180.5 3.8 11. BD ( 2) C 3 - O 6 120.3 4.4 106.2 267.3 87.8 104.4 262.8 87.6 12. BD ( 1) C 4 - O 5 115.9 9.5 -- -- -- 64.9 190.6 1.3 13. BD ( 1) C 4 - C 9 10.7 329.8 12.6 335.5 2.2 -- -- -- 14. BD ( 1) C 4 - H 17 112.0 244.8 111.8 246.9 2.0 -- -- -- 15. BD ( 1) C 9 - H 10 68.2 62.9 66.6 62.1 1.8 -- -- -- 16. BD ( 1) C 9 - H 11 62.3 189.3 60.2 189.9 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 79.9 307.4 78.2 307.7 1.7 -- -- -- 18. BD ( 1) C 13 - H 14 83.0 64.0 84.7 64.7 1.8 -- -- -- 19. BD ( 1) C 13 - H 15 132.3 315.2 134.3 316.1 2.1 -- -- -- 20. BD ( 1) C 13 - H 16 109.9 171.8 111.3 170.7 1.8 -- -- -- 21. BD ( 1) C 19 - C 20 112.5 24.5 114.2 27.0 2.9 66.7 205.1 1.0 22. BD ( 1) C 19 - O 35 54.9 275.4 54.5 270.7 3.9 -- -- -- 23. BD ( 1) C 19 - O 36 99.8 157.9 96.8 158.9 3.2 77.6 338.3 2.6 24. BD ( 2) C 19 - O 36 99.8 157.9 144.3 259.5 88.6 143.8 263.9 88.7 25. BD ( 1) C 20 - C 22 47.7 28.7 -- -- -- 132.4 210.2 1.1 26. BD ( 1) C 20 - H 25 127.7 111.4 128.8 109.5 1.8 -- -- -- 27. BD ( 1) C 20 - H 29 124.2 301.2 125.4 302.4 1.5 -- -- -- 28. BD ( 1) C 21 - C 23 46.3 48.1 45.0 48.9 1.4 132.4 228.1 1.3 29. BD ( 1) C 21 - H 27 147.1 351.7 148.4 349.5 1.7 -- -- -- 30. BD ( 1) C 21 - H 30 70.9 258.5 71.9 256.9 1.8 -- -- -- 32. BD ( 1) C 22 - C 24 19.6 241.7 -- -- -- 159.6 58.9 1.2 34. BD ( 1) C 22 - H 31 91.4 93.9 91.9 92.5 1.4 -- -- -- 35. BD ( 1) C 23 - C 24 98.8 93.8 97.7 93.0 1.3 80.4 274.6 1.1 36. BD ( 1) C 23 - H 28 90.5 343.1 89.0 343.3 1.5 -- -- -- 39. BD ( 1) C 24 - H 34 73.6 160.5 72.6 160.0 1.1 -- -- -- 40. BD ( 1) C 37 - C 38 114.5 225.9 116.3 223.4 2.9 -- -- -- 41. BD ( 1) C 37 - O 53 33.4 329.9 33.6 336.6 3.7 -- -- -- 42. BD ( 1) C 37 - O 54 111.2 79.7 112.6 73.2 6.2 72.0 266.3 7.0 43. BD ( 2) C 37 - O 54 111.2 79.7 57.8 149.6 85.5 54.4 158.4 86.4 45. BD ( 1) C 38 - H 43 137.3 132.5 137.9 135.1 1.9 -- -- -- 46. BD ( 1) C 38 - H 47 47.3 197.6 48.7 197.3 1.5 -- -- -- 47. BD ( 1) C 39 - C 41 123.2 309.2 122.8 310.6 1.3 56.1 128.2 1.0 48. BD ( 1) C 39 - H 45 87.7 194.9 86.7 193.4 1.7 -- -- -- 49. BD ( 1) C 39 - H 48 20.1 7.7 20.0 12.8 1.7 -- -- -- 51. BD ( 1) C 40 - C 42 72.9 351.1 -- -- -- 107.6 172.4 1.4 54. BD ( 1) C 41 - C 42 169.9 133.4 171.0 138.5 1.4 11.1 308.8 1.4 55. BD ( 1) C 41 - H 46 74.0 253.0 74.4 254.7 1.6 -- -- -- 56. BD ( 1) C 41 - H 50 77.7 5.5 77.0 4.4 1.2 -- -- -- 58. BD ( 1) C 42 - H 52 106.8 53.9 107.7 53.1 1.2 -- -- -- 85. LP ( 1) O 5 -- -- 57.0 350.6 -- -- -- -- 86. LP ( 2) O 5 -- -- 75.3 91.8 -- -- -- -- 87. LP ( 1) O 6 -- -- 119.9 4.2 -- -- -- -- 88. LP ( 2) O 6 -- -- 144.9 151.5 -- -- -- -- 89. LP ( 1) O 7 -- -- 110.6 122.6 -- -- -- -- 90. LP ( 2) O 7 -- -- 77.5 35.6 -- -- -- -- 91. LP ( 1) O 8 -- -- 50.9 144.6 -- -- -- -- 92. LP ( 2) O 8 -- -- 43.5 299.5 -- -- -- -- 93. LP ( 1) O 35 -- -- 66.6 208.3 -- -- -- -- 94. LP ( 2) O 35 -- -- 143.8 263.3 -- -- -- -- 95. LP ( 1) O 36 -- -- 99.8 158.0 -- -- -- -- 96. LP ( 2) O 36 -- -- 124.2 60.5 -- -- -- -- 97. LP ( 1) O 53 -- -- 61.7 45.5 -- -- -- -- 98. LP ( 2) O 53 -- -- 55.8 158.9 -- -- -- -- 99. LP ( 1) O 54 -- -- 112.6 80.9 -- -- -- -- 100. LP ( 2) O 54 -- -- 42.5 17.1 -- -- -- -- 450. BD*( 2) C 1 - O 8 49.1 145.3 100.1 218.6 84.4 106.3 227.2 85.3 457. BD*( 2) C 3 - O 6 120.3 4.4 106.2 267.3 87.8 104.4 262.8 87.6 468. BD*( 1) C 19 - O 35 54.9 275.4 54.5 270.7 3.9 -- -- -- 470. BD*( 2) C 19 - O 36 99.8 157.9 144.3 259.5 88.6 143.8 263.9 88.7 487. BD*( 1) C 37 - O 53 33.4 329.9 33.6 336.6 3.7 -- -- -- 489. BD*( 2) C 37 - O 54 111.2 79.7 57.8 149.6 85.5 54.4 158.4 86.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 /111. RY*( 2) C 2 0.68 1.68 0.030 1. BD ( 1) C 1 - C 4 /138. RY*( 2) O 5 0.53 2.22 0.031 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.35 2.04 0.047 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.26 1.54 0.039 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.08 1.46 0.035 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.60 1.08 0.023 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.90 1.24 0.030 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.34 1.30 0.049 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.36 1.95 0.046 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.57 1.74 0.028 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.13 1.50 0.037 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.17 1.50 0.037 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.66 1.82 0.049 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.05 1.64 0.038 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.14 1.52 0.051 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.54 0.79 0.040 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.41 1.05 0.035 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.80 1.72 0.033 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.69 2.09 0.034 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.21 2.07 0.045 5. BD ( 1) C 2 - C 3 /156. RY*( 2) O 7 0.76 2.19 0.037 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.27 1.54 0.040 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.89 1.25 0.030 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.16 1.46 0.037 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.58 1.07 0.022 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.18 1.31 0.048 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 0.99 2.29 0.042 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.31 2.20 0.048 6. BD ( 1) C 2 - O 7 /195. RY*( 2) C 13 0.51 1.63 0.026 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 4.11 1.62 0.073 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.72 1.60 0.047 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.32 0.98 0.034 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.66 1.46 0.044 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.41 1.38 0.039 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 1.34 2.09 0.047 7. BD ( 1) C 2 - C 13 /219. RY*( 1) H 18 0.52 1.33 0.024 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.74 1.18 0.052 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.18 1.18 0.034 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 1.10 1.29 0.034 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.55 1.17 0.059 8. BD ( 1) C 2 - H 18 /119. RY*( 1) C 3 0.52 1.26 0.023 8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 0.74 1.83 0.033 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.64 1.33 0.026 8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.62 1.09 0.023 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.77 1.30 0.043 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 7.02 0.68 0.065 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.71 1.15 0.059 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.19 1.99 0.043 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.55 1.75 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.19 1.52 0.038 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.04 1.51 0.035 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.69 1.86 0.050 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.07 1.66 0.038 10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.51 1.53 0.025 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.16 1.52 0.052 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.31 0.80 0.039 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.52 1.04 0.036 11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.52 0.56 0.016 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 1.14 2.21 0.045 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.34 2.17 0.048 12. BD ( 1) C 4 - O 5 /174. RY*( 2) C 9 0.51 1.63 0.026 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.48 1.62 0.044 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 1.31 1.00 0.034 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 4.16 1.60 0.073 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.64 1.46 0.044 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.51 1.36 0.041 13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 0.86 2.06 0.038 13. BD ( 1) C 4 - C 9 /138. RY*( 2) O 5 0.53 2.19 0.031 13. BD ( 1) C 4 - C 9 /215. RY*( 1) H 17 0.62 1.39 0.026 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.15 1.18 0.033 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.33 1.18 0.057 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.69 1.17 0.051 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.17 1.30 0.035 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.56 1.91 0.030 14. BD ( 1) C 4 - H 17 /173. RY*( 1) C 9 0.51 1.39 0.024 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.60 1.33 0.025 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.89 1.32 0.045 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 5.98 0.70 0.060 14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.53 0.92 0.020 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.66 1.09 0.024 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.70 1.15 0.059 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.79 0.90 0.024 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 3.82 1.16 0.060 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.23 0.90 0.072 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.64 1.04 0.063 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.71 0.91 0.023 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.71 0.91 0.023 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 3.93 1.15 0.060 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 6.93 0.91 0.071 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.86 1.04 0.065 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.84 0.91 0.025 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.44 10.64 0.112 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.81 11.56 0.087 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.13 11.11 0.100 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.70 10.87 0.078 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 0.99 10.71 0.094 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.16 10.58 0.100 60. CR ( 1) C 2 /456. BD*( 1) C 3 - O 6 0.55 10.95 0.070 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.59 11.25 0.072 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.44 10.64 0.112 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.81 11.64 0.087 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.14 11.09 0.100 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.82 10.92 0.085 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 0.98 10.70 0.094 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.27 10.57 0.104 63. CR ( 1) O 5 /120. RY*( 2) C 3 2.19 20.42 0.189 63. CR ( 1) O 5 /123. RY*( 5) C 3 0.60 20.21 0.099 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.43 19.98 0.151 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.72 19.66 0.326 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.67 19.46 0.104 65. CR ( 1) O 7 /102. RY*( 2) C 1 1.91 20.49 0.177 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.30 20.04 0.144 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.75 19.63 0.327 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.68 19.44 0.105 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.83 11.14 0.086 67. CR ( 1) C 9 /186. RY*( 1) H 11 0.50 10.71 0.065 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.74 11.10 0.081 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.72 1.95 0.066 85. LP ( 1) O 5 /123. RY*( 5) C 3 1.34 1.75 0.044 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.76 1.52 0.058 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 2.26 1.10 0.045 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.04 1.11 0.080 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.46 1.35 0.052 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.20 1.14 0.033 85. LP ( 1) O 5 /460. BD*( 1) C 4 - H 17 0.58 1.22 0.024 85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.74 1.20 0.027 86. LP ( 2) O 5 /121. RY*( 3) C 3 3.35 1.96 0.076 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.61 1.93 0.032 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 4.26 0.86 0.056 86. LP ( 2) O 5 /450. BD*( 2) C 1 - O 8 0.53 0.50 0.015 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 64.23 0.48 0.157 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 5.51 0.98 0.068 87. LP ( 1) O 6 /119. RY*( 1) C 3 17.63 1.43 0.142 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.80 1.23 0.053 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.30 1.22 0.036 88. LP ( 2) O 6 /120. RY*( 2) C 3 3.57 1.64 0.071 88. LP ( 2) O 6 /122. RY*( 4) C 3 1.71 1.57 0.048 88. LP ( 2) O 6 /123. RY*( 5) C 3 0.81 1.44 0.032 88. LP ( 2) O 6 /124. RY*( 6) C 3 0.75 1.61 0.032 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 23.53 0.80 0.124 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.62 0.67 0.019 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 40.49 0.79 0.162 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.66 0.66 0.019 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.34 2.03 0.062 89. LP ( 1) O 7 /104. RY*( 4) C 1 0.51 1.95 0.028 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.17 1.62 0.039 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.68 1.58 0.059 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.05 1.10 0.079 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.35 1.36 0.051 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 2.27 1.10 0.045 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.26 1.13 0.034 89. LP ( 1) O 7 /454. BD*( 1) C 2 - H 18 0.67 1.21 0.025 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.76 1.20 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.30 1.96 0.075 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.59 1.87 0.031 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 61.18 0.49 0.155 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 4.59 0.85 0.057 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 5.72 0.96 0.069 90. LP ( 2) O 7 /457. BD*( 2) C 3 - O 6 0.64 0.48 0.016 91. LP ( 1) O 8 /101. RY*( 1) C 1 18.51 1.39 0.144 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 3.08 1.21 0.055 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.15 1.21 0.034 92. LP ( 2) O 8 /102. RY*( 2) C 1 3.98 1.71 0.077 92. LP ( 2) O 8 /104. RY*( 4) C 1 1.81 1.64 0.051 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 24.81 0.78 0.127 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 42.06 0.78 0.164 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.66 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 0.71 0.64 0.020 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.57 1.47 0.135 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.58 1.38 0.081 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.43 1.12 0.114 450. BD*( 2) C 1 - O 8 /449. BD*( 1) C 1 - O 8 1.02 0.61 0.069 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.13 0.22 0.056 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.80 0.48 0.052 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.62 1.48 0.134 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.57 1.44 0.079 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.22 1.16 0.105 457. BD*( 2) C 3 - O 6 /450. BD*( 2) C 1 - O 8 0.64 0.02 0.007 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.89 0.25 0.055 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.89 0.48 0.054 from unit 1 to unit 2 5. BD ( 1) C 2 - C 3 /250. RY*( 1) C 22 0.05 1.72 0.008 5. BD ( 1) C 2 - C 3 /301. RY*( 1) H 31 0.17 1.31 0.013 11. BD ( 2) C 3 - O 6 /277. RY*( 1) H 25 0.05 1.01 0.007 11. BD ( 2) C 3 - O 6 /472. BD*( 1) C 20 - H 25 0.39 1.05 0.018 11. BD ( 2) C 3 - O 6 /473. BD*( 1) C 20 - H 29 0.11 1.00 0.010 85. LP ( 1) O 5 /313. RY*( 1) H 34 0.06 1.28 0.008 85. LP ( 1) O 5 /485. BD*( 1) C 24 - H 34 0.16 1.20 0.012 86. LP ( 2) O 5 /485. BD*( 1) C 24 - H 34 0.10 0.95 0.009 87. LP ( 1) O 6 /277. RY*( 1) H 25 0.08 1.30 0.009 87. LP ( 1) O 6 /301. RY*( 1) H 31 0.10 1.32 0.010 87. LP ( 1) O 6 /472. BD*( 1) C 20 - H 25 0.31 1.34 0.018 87. LP ( 1) O 6 /473. BD*( 1) C 20 - H 29 0.06 1.29 0.008 87. LP ( 1) O 6 /480. BD*( 1) C 22 - H 31 0.42 1.35 0.021 88. LP ( 2) O 6 /479. BD*( 1) C 22 - H 26 0.05 0.88 0.006 88. LP ( 2) O 6 /480. BD*( 1) C 22 - H 31 0.53 0.92 0.020 from unit 1 to unit 3 8. BD ( 1) C 2 - H 18 /440. RY*( 3) O 54 0.07 1.99 0.010 8. BD ( 1) C 2 - H 18 /489. BD*( 2) C 37 - O 54 0.06 0.69 0.006 from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /119. RY*( 1) C 3 0.06 1.41 0.008 21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.06 1.42 0.008 23. BD ( 1) C 19 - O 36 /219. RY*( 1) H 18 0.09 1.81 0.012 24. BD ( 2) C 19 - O 36 /455. BD*( 1) C 3 - O 5 0.06 0.93 0.007 24. BD ( 2) C 19 - O 36 /457. BD*( 2) C 3 - O 6 0.27 0.56 0.012 24. BD ( 2) C 19 - O 36 /460. BD*( 1) C 4 - H 17 0.13 1.05 0.010 25. BD ( 1) C 20 - C 22 /119. RY*( 1) C 3 0.05 1.35 0.007 26. BD ( 1) C 20 - H 25 /119. RY*( 1) C 3 0.07 1.25 0.008 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.07 1.38 0.009 95. LP ( 1) O 36 /454. BD*( 1) C 2 - H 18 0.25 1.33 0.016 95. LP ( 1) O 36 /457. BD*( 2) C 3 - O 6 0.29 0.85 0.015 95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.11 1.34 0.011 96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.05 0.91 0.006 96. LP ( 2) O 36 /457. BD*( 2) C 3 - O 6 0.43 0.42 0.012 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.65 1.88 0.031 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 1.01 1.59 0.036 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.44 2.07 0.049 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.12 1.44 0.036 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.74 1.19 0.027 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.69 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.30 1.29 0.037 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 1.16 1.79 0.041 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.60 2.63 0.035 22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.91 1.59 0.034 22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.63 1.57 0.028 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.73 1.85 0.051 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.98 1.67 0.037 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.28 1.53 0.053 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.54 0.55 0.016 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.94 0.92 0.038 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.69 1.00 0.037 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.60 1.72 0.029 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.53 1.15 0.022 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 1.81 1.38 0.045 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 3.54 0.76 0.049 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.76 1.26 0.028 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.66 1.21 0.025 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.56 1.16 0.023 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.15 1.24 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.81 1.24 0.028 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.35 1.01 0.079 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.80 1.28 0.029 26. BD ( 1) C 20 - H 25 /471. BD*( 1) C 20 - C 22 0.65 1.03 0.023 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 2.65 1.06 0.047 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.64 1.16 0.024 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.73 1.56 0.030 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 2.82 1.29 0.054 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 6.40 0.67 0.061 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.78 1.07 0.026 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.53 1.14 0.022 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.43 1.17 0.037 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.08 1.76 0.039 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.73 2.18 0.036 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.58 1.15 0.024 28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.59 1.27 0.024 28. BD ( 1) C 21 - C 23 /481. BD*( 1) C 23 - C 24 0.82 1.19 0.028 28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.10 1.28 0.046 29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.79 1.59 0.032 29. BD ( 1) C 21 - H 27 /472. BD*( 1) C 20 - H 25 0.53 1.20 0.022 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.69 0.95 0.023 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.34 1.17 0.056 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.98 1.04 0.059 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 3.94 1.08 0.058 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 0.96 2.21 0.041 31. BD ( 1) C 21 - O 35 /227. RY*( 5) C 19 0.65 2.00 0.032 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 0.94 2.44 0.043 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.22 1.62 0.065 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.40 1.45 0.040 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.31 1.55 0.040 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.09 1.66 0.038 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.55 1.14 0.022 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.29 1.27 0.036 32. BD ( 1) C 22 - C 24 /473. BD*( 1) C 20 - H 29 0.54 1.22 0.023 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.63 1.27 0.025 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.71 1.16 0.026 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.07 1.23 0.045 32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.71 1.25 0.027 33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 2.83 1.05 0.049 33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.55 1.11 0.022 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 3.86 1.14 0.059 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.71 1.58 0.030 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.68 1.63 0.030 34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.79 1.04 0.026 34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.66 1.14 0.025 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 2.15 1.10 0.043 34. BD ( 1) C 22 - H 31 /478. BD*( 1) C 22 - C 24 0.50 1.04 0.021 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 5.21 1.04 0.066 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.03 1.83 0.039 35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.40 1.66 0.043 35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.69 1.15 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 2.07 1.25 0.045 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.79 1.02 0.025 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.68 1.17 0.025 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.74 1.28 0.042 35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.63 1.23 0.025 35. BD ( 1) C 23 - C 24 /483. BD*( 1) C 23 - H 32 0.53 1.24 0.023 35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.54 1.25 0.023 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.61 0.92 0.070 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.43 1.15 0.056 37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.73 1.65 0.031 37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.60 1.11 0.056 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.55 1.06 0.062 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.59 1.40 0.026 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.26 1.02 0.066 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.72 1.03 0.062 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.59 1.54 0.027 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.75 0.65 0.021 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.19 1.12 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.88 1.11 0.059 69. CR ( 1) C 19 /233. RY*( 2) C 20 0.93 11.19 0.091 69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.55 10.75 0.070 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.44 10.65 0.111 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.73 10.84 0.080 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.69 11.47 0.080 70. CR ( 1) C 20 /252. RY*( 3) C 22 0.53 11.10 0.068 70. CR ( 1) C 20 /277. RY*( 1) H 25 0.56 10.72 0.069 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.55 10.88 0.069 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.95 11.27 0.092 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.08 10.69 0.098 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.28 10.59 0.105 72. CR ( 1) C 22 /235. RY*( 4) C 20 0.81 11.41 0.086 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.80 11.00 0.084 72. CR ( 1) C 22 /301. RY*( 1) H 31 0.54 10.73 0.068 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.85 11.19 0.087 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.71 11.00 0.079 74. CR ( 1) C 24 /251. RY*( 2) C 22 0.53 11.02 0.068 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.68 11.09 0.078 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.68 11.51 0.079 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.39 20.40 0.198 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.69 20.62 0.106 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.05 19.89 0.129 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.74 19.66 0.327 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.67 19.47 0.104 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.02 1.92 0.069 93. LP ( 1) O 35 /226. RY*( 4) C 19 0.73 2.14 0.036 93. LP ( 1) O 35 /241. RY*( 1) C 21 0.51 1.77 0.027 93. LP ( 1) O 35 /242. RY*( 2) C 21 1.99 1.42 0.048 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.37 1.11 0.081 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.12 1.33 0.058 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.72 1.10 0.025 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.63 1.16 0.050 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.12 1.19 0.045 94. LP ( 2) O 35 /225. RY*( 3) C 19 2.97 1.94 0.071 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.62 1.72 0.031 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.86 1.97 0.039 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 60.46 0.48 0.152 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.49 0.86 0.070 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.95 0.92 0.056 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.68 0.93 0.024 95. LP ( 1) O 36 /223. RY*( 1) C 19 17.59 1.42 0.141 95. LP ( 1) O 36 /224. RY*( 2) C 19 0.85 2.05 0.037 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 2.83 1.24 0.053 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 1.06 1.19 0.032 96. LP ( 2) O 36 /224. RY*( 2) C 19 3.98 1.62 0.074 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.07 1.85 0.057 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 20.57 0.81 0.118 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 41.52 0.77 0.161 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.85 0.67 0.022 468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.76 0.86 0.143 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 0.90 1.01 0.116 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.66 1.60 0.125 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 0.96 2.02 0.171 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 2.78 0.04 0.034 468. BD*( 1) C 19 - O 35 /471. BD*( 1) C 20 - C 22 1.66 0.02 0.020 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.91 0.15 0.043 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.86 0.10 0.032 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.71 1.45 0.138 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.76 1.24 0.086 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.24 1.21 0.109 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.26 0.37 0.058 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.74 0.45 0.050 from unit 2 to unit 3 21. BD ( 1) C 19 - C 20 /425. RY*( 1) H 52 0.26 1.41 0.017 24. BD ( 2) C 19 - O 36 /425. RY*( 1) H 52 0.08 1.13 0.008 24. BD ( 2) C 19 - O 36 /504. BD*( 1) C 42 - H 52 0.27 1.05 0.015 93. LP ( 1) O 35 /417. RY*( 1) H 50 0.09 1.19 0.009 93. LP ( 1) O 35 /502. BD*( 1) C 41 - H 50 0.44 1.20 0.021 95. LP ( 1) O 36 /425. RY*( 1) H 52 0.10 1.42 0.011 95. LP ( 1) O 36 /504. BD*( 1) C 42 - H 52 0.93 1.34 0.032 96. LP ( 2) O 36 /504. BD*( 1) C 42 - H 52 0.85 0.91 0.026 468. BD*( 1) C 19 - O 35 /417. RY*( 1) H 50 0.06 0.12 0.011 468. BD*( 1) C 19 - O 35 /502. BD*( 1) C 41 - H 50 0.07 0.14 0.012 from unit 3 to unit 1 40. BD ( 1) C 37 - C 38 /215. RY*( 1) H 17 0.39 1.42 0.021 40. BD ( 1) C 37 - C 38 /219. RY*( 1) H 18 0.11 1.37 0.011 40. BD ( 1) C 37 - C 38 /460. BD*( 1) C 4 - H 17 0.08 1.33 0.009 41. BD ( 1) C 37 - O 53 /215. RY*( 1) H 17 0.08 1.69 0.011 42. BD ( 1) C 37 - O 54 /215. RY*( 1) H 17 0.18 1.86 0.016 43. BD ( 2) C 37 - O 54 /219. RY*( 1) H 18 0.15 1.09 0.012 43. BD ( 2) C 37 - O 54 /454. BD*( 1) C 2 - H 18 0.57 1.04 0.022 50. BD ( 1) C 39 - O 53 /215. RY*( 1) H 17 0.06 1.59 0.009 97. LP ( 1) O 53 /458. BD*( 1) C 4 - O 5 0.07 0.95 0.007 97. LP ( 1) O 53 /460. BD*( 1) C 4 - H 17 1.18 1.21 0.034 98. LP ( 2) O 53 /460. BD*( 1) C 4 - H 17 0.10 0.98 0.009 99. LP ( 1) O 54 /215. RY*( 1) H 17 0.07 1.43 0.009 99. LP ( 1) O 54 /219. RY*( 1) H 18 0.07 1.38 0.009 99. LP ( 1) O 54 /450. BD*( 2) C 1 - O 8 0.17 0.87 0.011 99. LP ( 1) O 54 /451. BD*( 1) C 2 - C 3 0.06 1.22 0.008 99. LP ( 1) O 54 /454. BD*( 1) C 2 - H 18 1.30 1.33 0.037 99. LP ( 1) O 54 /460. BD*( 1) C 4 - H 17 0.15 1.34 0.013 100. LP ( 2) O 54 /129. RY*( 2) C 4 0.08 1.30 0.010 100. LP ( 2) O 54 /450. BD*( 2) C 1 - O 8 0.29 0.44 0.010 100. LP ( 2) O 54 /454. BD*( 1) C 2 - H 18 0.23 0.90 0.013 100. LP ( 2) O 54 /460. BD*( 1) C 4 - H 17 0.53 0.92 0.020 487. BD*( 1) C 37 - O 53 /460. BD*( 1) C 4 - H 17 0.21 0.14 0.019 489. BD*( 2) C 37 - O 54 /219. RY*( 1) H 18 0.08 0.53 0.018 489. BD*( 2) C 37 - O 54 /454. BD*( 1) C 2 - H 18 0.08 0.48 0.016 from unit 3 to unit 2 None above threshold within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.65 1.88 0.031 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 1.03 1.59 0.036 40. BD ( 1) C 37 - C 38 /430. RY*( 2) O 53 0.61 2.19 0.033 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.51 2.04 0.050 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.12 1.44 0.036 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.75 1.19 0.027 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.67 1.08 0.024 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.21 1.29 0.035 41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.69 2.15 0.034 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.95 1.80 0.037 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.57 2.52 0.034 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.92 1.57 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.62 1.57 0.028 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.73 1.85 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.98 1.66 0.037 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.30 1.53 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.52 0.56 0.016 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 2.12 0.91 0.039 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.58 1.00 0.035 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.62 1.73 0.029 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.52 1.16 0.022 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.49 1.39 0.041 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 3.79 0.78 0.051 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.66 1.25 0.026 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.63 1.22 0.025 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.60 1.16 0.024 44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.12 1.25 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.77 1.25 0.028 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.20 1.03 0.078 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.80 1.29 0.029 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.33 1.06 0.045 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.70 1.14 0.025 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.69 1.57 0.030 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.21 1.29 0.058 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 5.34 0.69 0.056 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.91 1.07 0.028 46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.55 1.14 0.023 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.41 1.15 0.036 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.07 1.76 0.039 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 1.09 2.10 0.043 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.56 1.15 0.023 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.61 1.27 0.025 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.80 1.19 0.028 47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.54 1.28 0.023 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.10 1.27 0.046 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.81 1.59 0.032 48. BD ( 1) C 39 - H 45 /491. BD*( 1) C 38 - H 43 0.54 1.18 0.023 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.71 0.95 0.023 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.31 1.18 0.056 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.05 1.05 0.059 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 4.06 1.08 0.059 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.01 2.22 0.042 50. BD ( 1) C 39 - O 53 /339. RY*( 5) C 37 0.63 1.98 0.032 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.03 2.46 0.045 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.15 1.61 0.064 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.45 1.45 0.041 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.33 1.53 0.040 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.00 1.66 0.037 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.58 1.13 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.28 1.25 0.036 51. BD ( 1) C 40 - C 42 /492. BD*( 1) C 38 - H 47 0.59 1.22 0.024 51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.52 1.23 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.59 1.25 0.024 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.67 1.16 0.025 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 1.89 1.26 0.044 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.65 1.25 0.026 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.55 1.05 0.047 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.58 1.11 0.023 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.73 1.16 0.059 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.71 1.57 0.030 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.50 1.50 0.025 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.90 1.05 0.028 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.67 1.14 0.025 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 1.86 1.11 0.041 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 4.98 1.05 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.91 1.82 0.036 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.35 1.66 0.042 54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.66 1.15 0.025 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 2.13 1.25 0.046 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.72 1.02 0.024 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.65 1.16 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.89 1.24 0.043 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.61 1.22 0.024 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.57 1.25 0.024 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.57 1.24 0.024 54. BD ( 1) C 41 - C 42 /504. BD*( 1) C 42 - H 52 0.52 1.26 0.023 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.80 0.92 0.071 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.15 1.16 0.054 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.77 1.49 0.030 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.77 1.10 0.058 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.71 1.05 0.063 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.59 1.39 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.29 1.01 0.065 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.62 1.04 0.062 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.68 1.54 0.029 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.82 0.66 0.022 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.20 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 3.88 1.10 0.059 77. CR ( 1) C 37 /345. RY*( 2) C 38 0.89 11.16 0.089 77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.52 10.76 0.068 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.46 10.66 0.112 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.54 10.85 0.069 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.78 11.50 0.085 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.52 11.65 0.070 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.53 10.89 0.068 79. CR ( 1) C 39 /373. RY*( 3) C 41 0.97 11.22 0.093 79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.09 10.69 0.099 79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.27 10.59 0.105 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.73 11.47 0.082 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.72 11.11 0.080 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.74 11.34 0.082 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.60 11.10 0.073 82. CR ( 1) C 42 /363. RY*( 2) C 40 0.52 11.02 0.068 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.63 11.23 0.075 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.62 11.57 0.075 82. CR ( 1) C 42 /425. RY*( 1) H 52 0.59 10.83 0.071 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.40 20.41 0.198 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.64 20.64 0.103 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.17 19.89 0.136 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.90 19.65 0.330 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.68 19.47 0.104 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.18 1.93 0.071 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.79 2.17 0.037 97. LP ( 1) O 53 /354. RY*( 2) C 39 2.22 1.41 0.050 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.59 1.10 0.082 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.08 1.33 0.057 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.68 1.10 0.025 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.65 1.16 0.050 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.09 1.19 0.045 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.07 1.94 0.072 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.61 1.72 0.030 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.85 1.97 0.038 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 59.66 0.49 0.152 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.39 0.86 0.069 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 3.95 0.92 0.056 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.69 0.93 0.024 99. LP ( 1) O 54 /335. RY*( 1) C 37 18.07 1.42 0.143 99. LP ( 1) O 54 /336. RY*( 2) C 37 0.60 2.06 0.032 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.55 1.23 0.050 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.35 1.20 0.037 100. LP ( 2) O 54 /336. RY*( 2) C 37 4.00 1.64 0.075 100. LP ( 2) O 54 /338. RY*( 4) C 37 1.86 1.87 0.055 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 21.59 0.81 0.120 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 40.62 0.77 0.160 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.79 0.67 0.021 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.78 0.86 0.145 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 1.01 0.98 0.123 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.66 1.60 0.127 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.88 2.00 0.164 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.81 0.03 0.035 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.01 0.12 0.042 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.82 0.09 0.030 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.68 1.46 0.138 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.76 1.24 0.087 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.34 1.19 0.112 489. BD*( 2) C 37 - O 54 /488. BD*( 1) C 37 - O 54 0.70 0.61 0.055 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.39 0.35 0.060 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.66 0.44 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98379 -0.74008 463(v),164(v),173(v),449(g) 459(g),111(r),452(v),138(v) 2. BD ( 1) C 1 - O 7 1.99190 -1.00388 111(v),459(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99462 -1.17731 452(v),101(g),447(g) 4. BD ( 2) C 1 - O 8 1.98933 -0.46377 458(v),460(v),450(g) 5. BD ( 1) C 2 - C 3 1.98332 -0.74633 466(v),194(v),146(v),456(g) 453(g),129(r),156(v),137(v) 458(v),301(r) 6. BD ( 1) C 2 - O 7 1.98031 -0.89223 449(v),456(v),465(v),457(v) 106(v),102(v),195(v) 7. BD ( 1) C 2 - C 13 1.97999 -0.71206 455(v),448(v),119(v),155(v) 451(g),454(g),219(v) 8. BD ( 1) C 2 - H 18 1.96037 -0.59143 457(v),464(v),456(v),122(v) 195(v),453(g),119(v),489(r) 440(r) 9. BD ( 1) C 3 - O 5 1.99219 -1.01645 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99435 -1.18996 458(v),119(g),451(g),452(v) 11. BD ( 2) C 3 - O 6 1.98892 -0.46557 452(v),454(v),457(g),472(r) 473(r),277(r) 12. BD ( 1) C 4 - O 5 1.98083 -0.89350 456(v),462(v),449(v),450(v) 124(v),120(v),174(v) 13. BD ( 1) C 4 - C 9 1.98028 -0.71391 448(v),455(v),101(v),447(g) 460(g),137(v),215(v),138(v) 14. BD ( 1) C 4 - H 17 1.96255 -0.59429 450(v),461(v),449(v),459(g) 174(v),104(v),458(g),173(v) 15. BD ( 1) C 9 - H 10 1.98758 -0.57510 460(v),458(v) 16. BD ( 1) C 9 - H 11 1.97872 -0.57426 458(v) 17. BD ( 1) C 9 - H 12 1.98554 -0.57801 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98767 -0.57271 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.97978 -0.57351 452(v) 20. BD ( 1) C 13 - H 16 1.98480 -0.57276 451(v),452(v) 59. CR ( 1) C 1 1.99925 -10.30435 452(v) 60. CR ( 1) C 2 1.99896 -10.24247 452(g),196(v),448(v),120(v) 219(v),456(v) 61. CR ( 1) C 3 1.99924 -10.31184 458(v),111(v) 62. CR ( 1) C 4 1.99896 -10.24341 458(g),175(v),455(v),215(v) 102(v) 63. CR ( 1) O 5 1.99972 -19.10069 120(v),128(v),123(v) 64. CR ( 1) O 6 1.99976 -18.99270 119(v),451(v) 65. CR ( 1) O 7 1.99972 -19.09304 102(v),110(v) 66. CR ( 1) O 8 1.99977 -18.97975 101(v),447(v) 67. CR ( 1) C 9 1.99934 -10.16484 129(v),186(v) 68. CR ( 1) C 13 1.99935 -10.16240 111(v) 85. LP ( 1) O 5 1.95707 -0.63986 451(v),128(v),120(v),456(v) 447(v),123(v),459(v),462(r) 460(v),485(r),313(r) 86. LP ( 2) O 5 1.79954 -0.39070 457(v),460(v),447(v),121(v) 126(v),485(r) 87. LP ( 1) O 6 1.97198 -0.75788 119(v),451(v),455(v),480(r) 472(r),301(r),277(r),473(r) 88. LP ( 2) O 6 1.84835 -0.32889 455(v),451(v),120(v),122(v) 123(v),124(v),458(r),452(r) 480(r),479(r) 89. LP ( 1) O 7 1.95798 -0.63306 447(v),110(v),449(v),102(v) 451(v),453(v),105(v),465(r) 454(v),104(v) 90. LP ( 2) O 7 1.80325 -0.38348 450(v),454(v),451(v),103(v) 108(v),457(r) 91. LP ( 1) O 8 1.97567 -0.74843 101(v),447(v),448(v) 92. LP ( 2) O 8 1.84281 -0.31684 448(v),447(v),102(v),104(v) 458(r),452(r) 101. RY*( 1) C 1 0.02048 0.64580 102. RY*( 2) C 1 0.01212 1.39613 103. RY*( 3) C 1 0.00674 1.57898 104. RY*( 4) C 1 0.00404 1.31987 105. RY*( 5) C 1 0.00334 0.98720 106. RY*( 6) C 1 0.00272 1.31089 107. RY*( 7) C 1 0.00096 1.50323 108. RY*( 8) C 1 0.00034 1.48876 109. RY*( 9) C 1 0.00005 1.89578 110. RY*( 1) C 2 0.00409 0.94992 111. RY*( 2) C 2 0.00289 0.94250 112. RY*( 3) C 2 0.00192 1.56869 113. RY*( 4) C 2 0.00166 1.18009 114. RY*( 5) C 2 0.00130 1.65425 115. RY*( 6) C 2 0.00081 1.65322 116. RY*( 7) C 2 0.00056 1.78558 117. RY*( 8) C 2 0.00018 1.72424 118. RY*( 9) C 2 0.00017 1.78385 119. RY*( 1) C 3 0.02120 0.67133 120. RY*( 2) C 3 0.01251 1.31492 121. RY*( 3) C 3 0.00684 1.57153 122. RY*( 4) C 3 0.00437 1.23751 123. RY*( 5) C 3 0.00359 1.10734 124. RY*( 6) C 3 0.00281 1.27679 125. RY*( 7) C 3 0.00114 1.60700 126. RY*( 8) C 3 0.00048 1.53662 127. RY*( 9) C 3 0.00006 1.91258 128. RY*( 1) C 4 0.00423 0.88120 129. RY*( 2) C 4 0.00316 0.97045 130. RY*( 3) C 4 0.00188 1.53844 131. RY*( 4) C 4 0.00164 1.18426 132. RY*( 5) C 4 0.00122 1.70720 133. RY*( 6) C 4 0.00079 1.69909 134. RY*( 7) C 4 0.00056 1.71267 135. RY*( 8) C 4 0.00023 1.75441 136. RY*( 9) C 4 0.00017 1.78464 137. RY*( 1) O 5 0.00270 1.34753 138. RY*( 2) O 5 0.00250 1.47884 139. RY*( 3) O 5 0.00116 2.02056 140. RY*( 4) O 5 0.00069 1.94559 141. RY*( 5) O 5 0.00015 2.83691 142. RY*( 6) O 5 0.00006 2.86965 143. RY*( 7) O 5 0.00004 3.02777 144. RY*( 8) O 5 0.00001 2.85210 145. RY*( 9) O 5 0.00002 2.81876 146. RY*( 1) O 6 0.00194 1.31960 147. RY*( 2) O 6 0.00070 1.25499 148. RY*( 3) O 6 0.00046 2.22533 149. RY*( 4) O 6 0.00017 1.20740 150. RY*( 5) O 6 0.00004 3.27142 151. RY*( 6) O 6 0.00000 2.91710 152. RY*( 7) O 6 0.00001 2.81418 153. RY*( 8) O 6 0.00001 2.92400 154. RY*( 9) O 6 0.00001 2.99786 155. RY*( 1) O 7 0.00275 1.37346 156. RY*( 2) O 7 0.00256 1.44324 157. RY*( 3) O 7 0.00118 2.02393 158. RY*( 4) O 7 0.00068 1.94101 159. RY*( 5) O 7 0.00015 2.84544 160. RY*( 6) O 7 0.00004 2.97752 161. RY*( 7) O 7 0.00005 2.91098 162. RY*( 8) O 7 0.00001 2.81952 163. RY*( 9) O 7 0.00002 2.87276 164. RY*( 1) O 8 0.00195 1.30044 165. RY*( 2) O 8 0.00063 1.23015 166. RY*( 3) O 8 0.00043 2.17550 167. RY*( 4) O 8 0.00014 1.18494 168. RY*( 5) O 8 0.00004 3.24670 169. RY*( 6) O 8 0.00001 2.91289 170. RY*( 7) O 8 0.00000 2.87156 171. RY*( 8) O 8 0.00000 2.88561 172. RY*( 9) O 8 0.00001 3.01942 173. RY*( 1) C 9 0.00449 0.79751 174. RY*( 2) C 9 0.00293 0.73363 175. RY*( 3) C 9 0.00067 0.84442 176. RY*( 4) C 9 0.00014 1.35747 177. RY*( 5) C 9 0.00013 1.85271 178. RY*( 6) C 9 0.00007 1.75060 179. RY*( 7) C 9 0.00001 1.80755 180. RY*( 8) C 9 0.00001 1.85013 181. RY*( 9) C 9 0.00002 1.85381 182. RY*( 1) H 10 0.00234 0.50660 183. RY*( 2) H 10 0.00021 1.81714 184. RY*( 3) H 10 0.00013 1.84244 185. RY*( 4) H 10 0.00004 2.19048 186. RY*( 1) H 11 0.00167 0.54068 187. RY*( 2) H 11 0.00022 1.80932 188. RY*( 3) H 11 0.00015 1.75463 189. RY*( 4) H 11 0.00005 2.23168 190. RY*( 1) H 12 0.00155 0.59084 191. RY*( 2) H 12 0.00021 1.79994 192. RY*( 3) H 12 0.00015 1.79616 193. RY*( 4) H 12 0.00003 2.20342 194. RY*( 1) C 13 0.00422 0.79848 195. RY*( 2) C 13 0.00295 0.74055 196. RY*( 3) C 13 0.00063 0.86644 197. RY*( 4) C 13 0.00014 1.28485 198. RY*( 5) C 13 0.00012 1.86448 199. RY*( 6) C 13 0.00006 1.75581 200. RY*( 7) C 13 0.00001 1.90498 201. RY*( 8) C 13 0.00002 1.81656 202. RY*( 9) C 13 0.00002 1.81668 203. RY*( 1) H 14 0.00236 0.50844 204. RY*( 2) H 14 0.00021 1.81730 205. RY*( 3) H 14 0.00013 1.84003 206. RY*( 4) H 14 0.00004 2.19737 207. RY*( 1) H 15 0.00156 0.55120 208. RY*( 2) H 15 0.00023 1.80560 209. RY*( 3) H 15 0.00016 1.75835 210. RY*( 4) H 15 0.00004 2.22300 211. RY*( 1) H 16 0.00160 0.53417 212. RY*( 2) H 16 0.00020 1.80553 213. RY*( 3) H 16 0.00015 1.80912 214. RY*( 4) H 16 0.00004 2.19049 215. RY*( 1) H 17 0.00795 0.67538 216. RY*( 2) H 17 0.00018 1.87215 217. RY*( 3) H 17 0.00011 2.33970 218. RY*( 4) H 17 0.00009 2.02032 219. RY*( 1) H 18 0.00443 0.62264 220. RY*( 2) H 18 0.00020 1.90137 221. RY*( 3) H 18 0.00012 2.11811 222. RY*( 4) H 18 0.00004 2.15949 447. BD*( 1) C 1 - C 4 0.08353 0.46468 448. BD*( 1) C 1 - O 7 0.09982 0.46518 449. BD*( 1) C 1 - O 8 0.01849 0.72377 450. BD*( 2) C 1 - O 8 0.19489 0.10961 458(v),103(g),165(g),449(g) 460(v),108(g) 451. BD*( 1) C 2 - C 3 0.08057 0.46741 452. BD*( 1) C 2 - O 7 0.04274 0.33841 453. BD*( 1) C 2 - C 13 0.01107 0.50028 454. BD*( 1) C 2 - H 18 0.02906 0.57422 455. BD*( 1) C 3 - O 5 0.09701 0.46077 456. BD*( 1) C 3 - O 6 0.01852 0.71040 457. BD*( 2) C 3 - O 6 0.20637 0.09193 121(g),452(v),147(g),454(v) 126(g),470(r) 458. BD*( 1) C 4 - O 5 0.04489 0.32710 459. BD*( 1) C 4 - C 9 0.01094 0.49832 460. BD*( 1) C 4 - H 17 0.03010 0.58492 461. BD*( 1) C 9 - H 10 0.00752 0.55706 462. BD*( 1) C 9 - H 11 0.00441 0.56425 463. BD*( 1) C 9 - H 12 0.00633 0.55863 464. BD*( 1) C 13 - H 14 0.00752 0.55965 465. BD*( 1) C 13 - H 15 0.00428 0.56387 466. BD*( 1) C 13 - H 16 0.00585 0.56518 ------------------------------- Total Lewis 74.81757 ( 98.4219%) Valence non-Lewis 1.00391 ( 1.3206%) Rydberg non-Lewis 0.19574 ( 0.2575%) ------------------------------- Total unit 1 76.01721 (100.0000%) Charge unit 1 -0.01721 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98608 -0.74206 326(v),479(v),469(g),251(v) 471(g),477(v),241(r),425(r) 215(r),119(r) 22. BD ( 1) C 19 - O 35 1.99280 -1.00769 242(v),472(v),476(v),245(v) 23. BD ( 1) C 19 - O 36 1.99445 -1.19210 477(v),223(g),467(g),219(r) 24. BD ( 2) C 19 - O 36 1.98934 -0.46629 471(v),473(v),470(g),457(r) 504(r),460(r),425(r),455(r) 25. BD ( 1) C 20 - C 22 1.97311 -0.67573 470(v),484(v),469(v),472(g) 473(g),268(v),478(g),467(g) 119(r) 26. BD ( 1) C 20 - H 25 1.97408 -0.57718 468(v),478(v),223(v),469(v) 471(g),480(v),119(r) 27. BD ( 1) C 20 - H 29 1.96436 -0.58702 470(v),469(v),480(v),478(v) 250(v),479(v) 28. BD ( 1) C 21 - C 23 1.98756 -0.71502 484(v),268(v),481(g),317(v) 468(v),476(g) 29. BD ( 1) C 21 - H 27 1.98595 -0.61675 483(v),259(v),477(g),472(r) 30. BD ( 1) C 21 - H 30 1.98264 -0.61004 468(v),481(v) 31. BD ( 1) C 21 - O 35 1.98868 -0.91544 469(v),482(v),224(v),228(v) 227(v) 32. BD ( 1) C 22 - C 24 1.98482 -0.68377 483(v),233(v),472(v),259(v) 481(g),484(g),480(g),471(g) 473(v) 33. BD ( 1) C 22 - H 26 1.98107 -0.57217 485(v),467(v),473(v) 34. BD ( 1) C 22 - H 31 1.97693 -0.56184 481(v),473(v),467(v),232(v) 269(v),472(v),478(g) 35. BD ( 1) C 23 - C 24 1.98249 -0.68831 476(v),480(v),250(v),241(v) 477(v),474(g),478(g),482(g) 484(g),483(g) 36. BD ( 1) C 23 - H 28 1.97265 -0.58130 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97947 -0.58065 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97623 -0.56904 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97641 -0.56771 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99926 -10.31750 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99918 -10.18137 223(v),224(v),277(v),469(v) 252(v) 71. CR ( 1) C 21 1.99916 -10.25097 477(g),468(v),261(v) 72. CR ( 1) C 22 1.99928 -10.17356 235(v),270(v),301(v) 73. CR ( 1) C 23 1.99926 -10.17999 244(v),270(v) 74. CR ( 1) C 24 1.99926 -10.17049 252(v),262(v),251(v) 75. CR ( 1) O 35 1.99972 -19.10672 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99974 -18.99471 223(v),467(v) 93. LP ( 1) O 35 1.95758 -0.63041 467(v),469(v),224(v),475(v) 476(v),242(v),226(v),474(v) 241(v),502(r),417(r) 94. LP ( 2) O 35 1.80589 -0.39339 470(v),474(v),475(v),225(v) 243(v),482(r),230(v) 95. LP ( 1) O 36 1.96810 -0.75715 223(v),467(v),468(v),504(r) 224(v),457(r),454(r),460(r) 425(r),219(r) 96. LP ( 2) O 36 1.85195 -0.33133 468(v),467(v),224(v),226(v) 477(r),504(r),457(r),454(r) 223. RY*( 1) C 19 0.02053 0.66254 224. RY*( 2) C 19 0.01257 1.29265 225. RY*( 3) C 19 0.00641 1.54184 226. RY*( 4) C 19 0.00361 1.51400 227. RY*( 5) C 19 0.00306 1.08628 228. RY*( 6) C 19 0.00230 1.52102 229. RY*( 7) C 19 0.00105 1.44239 230. RY*( 8) C 19 0.00034 1.32871 231. RY*( 9) C 19 0.00005 1.90180 232. RY*( 1) C 20 0.00341 1.01625 233. RY*( 2) C 20 0.00238 0.86863 234. RY*( 3) C 20 0.00098 1.16559 235. RY*( 4) C 20 0.00057 1.23660 236. RY*( 5) C 20 0.00034 1.64812 237. RY*( 6) C 20 0.00013 1.91749 238. RY*( 7) C 20 0.00009 1.87801 239. RY*( 8) C 20 0.00004 2.00842 240. RY*( 9) C 20 0.00003 1.55525 241. RY*( 1) C 21 0.00391 1.13760 242. RY*( 2) C 21 0.00359 0.78484 243. RY*( 3) C 21 0.00194 1.57472 244. RY*( 4) C 21 0.00108 1.00854 245. RY*( 5) C 21 0.00096 1.61831 246. RY*( 6) C 21 0.00027 1.58349 247. RY*( 7) C 21 0.00026 1.80802 248. RY*( 8) C 21 0.00003 1.45806 249. RY*( 9) C 21 0.00003 1.80945 250. RY*( 1) C 22 0.00536 0.97570 251. RY*( 2) C 22 0.00252 0.84795 252. RY*( 3) C 22 0.00119 0.92266 253. RY*( 4) C 22 0.00069 1.53587 254. RY*( 5) C 22 0.00041 1.67448 255. RY*( 6) C 22 0.00014 1.77778 256. RY*( 7) C 22 0.00007 1.95206 257. RY*( 8) C 22 0.00003 1.63814 258. RY*( 9) C 22 0.00001 1.86979 259. RY*( 1) C 23 0.00435 0.97530 260. RY*( 2) C 23 0.00199 0.83378 261. RY*( 3) C 23 0.00121 1.01803 262. RY*( 4) C 23 0.00085 1.33846 263. RY*( 5) C 23 0.00031 1.64291 264. RY*( 6) C 23 0.00011 1.82950 265. RY*( 7) C 23 0.00008 1.73255 266. RY*( 8) C 23 0.00002 1.80979 267. RY*( 9) C 23 0.00001 1.83403 268. RY*( 1) C 24 0.00445 1.04755 269. RY*( 2) C 24 0.00185 1.07134 270. RY*( 3) C 24 0.00115 0.82296 271. RY*( 4) C 24 0.00055 1.48257 272. RY*( 5) C 24 0.00034 1.59818 273. RY*( 6) C 24 0.00016 1.81713 274. RY*( 7) C 24 0.00005 1.89130 275. RY*( 8) C 24 0.00002 1.84488 276. RY*( 9) C 24 0.00002 1.66895 277. RY*( 1) H 25 0.00300 0.54012 278. RY*( 2) H 25 0.00019 1.85462 279. RY*( 3) H 25 0.00013 1.85598 280. RY*( 4) H 25 0.00004 2.24232 281. RY*( 1) H 26 0.00226 0.50493 282. RY*( 2) H 26 0.00017 1.88930 283. RY*( 3) H 26 0.00015 1.78914 284. RY*( 4) H 26 0.00004 2.23137 285. RY*( 1) H 27 0.00267 0.51630 286. RY*( 2) H 27 0.00022 1.84611 287. RY*( 3) H 27 0.00015 1.83605 288. RY*( 4) H 27 0.00002 2.14882 289. RY*( 1) H 28 0.00224 0.49583 290. RY*( 2) H 28 0.00019 1.88056 291. RY*( 3) H 28 0.00015 1.77431 292. RY*( 4) H 28 0.00004 2.22076 293. RY*( 1) H 29 0.00160 0.54691 294. RY*( 2) H 29 0.00021 1.84821 295. RY*( 3) H 29 0.00019 1.83683 296. RY*( 4) H 29 0.00004 2.21737 297. RY*( 1) H 30 0.00144 0.44778 298. RY*( 2) H 30 0.00020 1.83972 299. RY*( 3) H 30 0.00010 1.81386 300. RY*( 4) H 30 0.00003 2.13489 301. RY*( 1) H 31 0.00363 0.56065 302. RY*( 2) H 31 0.00020 1.89442 303. RY*( 3) H 31 0.00013 1.81743 304. RY*( 4) H 31 0.00005 2.27206 305. RY*( 1) H 32 0.00244 0.48671 306. RY*( 2) H 32 0.00020 1.86423 307. RY*( 3) H 32 0.00012 1.77952 308. RY*( 4) H 32 0.00004 2.23178 309. RY*( 1) H 33 0.00181 0.49399 310. RY*( 2) H 33 0.00019 1.86028 311. RY*( 3) H 33 0.00014 1.81395 312. RY*( 4) H 33 0.00004 2.24761 313. RY*( 1) H 34 0.00364 0.63564 314. RY*( 2) H 34 0.00019 1.86505 315. RY*( 3) H 34 0.00012 1.79111 316. RY*( 4) H 34 0.00005 2.32694 317. RY*( 1) O 35 0.00226 1.46244 318. RY*( 2) O 35 0.00200 1.35421 319. RY*( 3) O 35 0.00131 2.02931 320. RY*( 4) O 35 0.00035 2.25440 321. RY*( 5) O 35 0.00016 2.82776 322. RY*( 6) O 35 0.00009 2.45143 323. RY*( 7) O 35 0.00003 3.02413 324. RY*( 8) O 35 0.00001 2.78436 325. RY*( 9) O 35 0.00001 2.83588 326. RY*( 1) O 36 0.00216 1.33002 327. RY*( 2) O 36 0.00068 1.29201 328. RY*( 3) O 36 0.00035 2.16537 329. RY*( 4) O 36 0.00024 1.28325 330. RY*( 5) O 36 0.00004 3.29535 331. RY*( 6) O 36 0.00000 2.96939 332. RY*( 7) O 36 0.00000 2.88768 333. RY*( 8) O 36 0.00001 3.03993 334. RY*( 9) O 36 0.00001 2.75589 467. BD*( 1) C 19 - C 20 0.06049 0.47789 468. BD*( 1) C 19 - O 35 0.10582 0.43427 477(g),467(g),224(g),471(v) 322(g),229(g),472(v),475(v) 319(g),502(r),417(r) 469. BD*( 1) C 19 - O 36 0.02019 0.70056 470. BD*( 2) C 19 - O 36 0.20200 0.08698 225(g),327(g),471(v),230(g) 473(v),457(r) 471. BD*( 1) C 20 - C 22 0.01631 0.45211 472. BD*( 1) C 20 - H 25 0.01081 0.58135 473. BD*( 1) C 20 - H 29 0.01249 0.53380 474. BD*( 1) C 21 - C 23 0.02286 0.46481 475. BD*( 1) C 21 - H 27 0.02141 0.52939 476. BD*( 1) C 21 - H 30 0.01245 0.55893 477. BD*( 1) C 21 - O 35 0.03100 0.33609 478. BD*( 1) C 22 - C 24 0.01498 0.47945 479. BD*( 1) C 22 - H 26 0.01384 0.55113 480. BD*( 1) C 22 - H 31 0.01262 0.58734 481. BD*( 1) C 23 - C 24 0.01699 0.47359 482. BD*( 1) C 23 - H 28 0.01324 0.53790 483. BD*( 1) C 23 - H 32 0.01316 0.54971 484. BD*( 1) C 24 - H 33 0.01099 0.56423 485. BD*( 1) C 24 - H 34 0.01658 0.56405 ------------------------------- Total Lewis 61.22749 ( 98.7671%) Valence non-Lewis 0.62823 ( 1.0134%) Rydberg non-Lewis 0.13606 ( 0.2195%) ------------------------------- Total unit 2 61.99178 (100.0000%) Charge unit 2 0.00822 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98545 -0.74334 438(v),498(v),488(g),363(v) 490(g),496(v),353(r),430(v) 215(r),219(r),460(r) 41. BD ( 1) C 37 - O 53 1.99273 -1.00974 354(v),491(v),353(v),495(v) 357(v),215(r) 42. BD ( 1) C 37 - O 54 1.99425 -1.18644 496(v),335(g),486(g),215(r) 43. BD ( 2) C 37 - O 54 1.98957 -0.46978 490(v),492(v),489(g),454(r) 219(r) 44. BD ( 1) C 38 - C 40 1.97453 -0.68439 489(v),503(v),488(v),491(g) 492(g),380(v),497(g),486(g) 45. BD ( 1) C 38 - H 43 1.97558 -0.58569 487(v),497(v),488(v),335(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96630 -0.59191 489(v),488(v),499(v),497(v) 362(v),498(v) 47. BD ( 1) C 39 - C 41 1.98749 -0.71101 503(v),429(v),380(v),500(g) 495(g),487(v),502(g) 48. BD ( 1) C 39 - H 45 1.98599 -0.61391 502(v),371(v),496(g),491(r) 49. BD ( 1) C 39 - H 48 1.98248 -0.60648 487(v),500(v) 50. BD ( 1) C 39 - O 53 1.98853 -0.91353 488(v),501(v),340(v),336(v) 339(v),215(r) 51. BD ( 1) C 40 - C 42 1.98516 -0.68677 502(v),345(v),491(v),371(v) 500(g),503(g),492(v),499(g) 490(g),498(g) 52. BD ( 1) C 40 - H 44 1.98198 -0.57953 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97879 -0.57503 500(v),492(v),486(v),344(v) 491(v),381(v) 54. BD ( 1) C 41 - C 42 1.98191 -0.68209 495(v),499(v),362(v),353(v) 496(v),493(g),497(g),501(g) 503(g),502(g),504(g) 55. BD ( 1) C 41 - H 46 1.97267 -0.57663 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97826 -0.57190 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97616 -0.56706 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97538 -0.56302 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.31670 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99919 -10.18857 336(v),335(v),488(v),365(v) 79. CR ( 1) C 39 1.99916 -10.24792 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99929 -10.18348 347(v),382(v) 81. CR ( 1) C 41 1.99925 -10.17348 356(v),382(v) 82. CR ( 1) C 42 1.99926 -10.16663 364(v),374(v),425(v),363(v) 83. CR ( 1) O 53 1.99972 -19.10451 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99975 -18.99181 335(v),486(v) 97. LP ( 1) O 53 1.95537 -0.62691 486(v),336(v),488(v),494(v) 354(v),495(v),460(r),338(v) 493(v),458(r) 98. LP ( 2) O 53 1.80492 -0.39129 489(v),493(v),494(v),337(v) 355(v),501(r),342(v),460(r) 99. LP ( 1) O 54 1.96830 -0.75606 335(v),486(v),487(v),454(r) 336(v),450(r),460(r),215(r) 219(r),451(r) 100. LP ( 2) O 54 1.85233 -0.33066 487(v),486(v),336(v),338(v) 496(r),460(r),450(r),454(r) 129(r) 335. RY*( 1) C 37 0.01990 0.66203 336. RY*( 2) C 37 0.01275 1.30666 337. RY*( 3) C 37 0.00648 1.55098 338. RY*( 4) C 37 0.00358 1.53877 339. RY*( 5) C 37 0.00300 1.06659 340. RY*( 6) C 37 0.00214 1.54296 341. RY*( 7) C 37 0.00107 1.42294 342. RY*( 8) C 37 0.00025 1.33228 343. RY*( 9) C 37 0.00005 1.88926 344. RY*( 1) C 38 0.00314 0.99552 345. RY*( 2) C 38 0.00244 0.84412 346. RY*( 3) C 38 0.00097 1.30560 347. RY*( 4) C 38 0.00052 1.28891 348. RY*( 5) C 38 0.00030 1.51670 349. RY*( 6) C 38 0.00011 1.83835 350. RY*( 7) C 38 0.00007 1.80301 351. RY*( 8) C 38 0.00004 1.97681 352. RY*( 9) C 38 0.00002 1.57841 353. RY*( 1) C 39 0.00393 1.13770 354. RY*( 2) C 39 0.00353 0.78585 355. RY*( 3) C 39 0.00194 1.57392 356. RY*( 4) C 39 0.00104 1.16377 357. RY*( 5) C 39 0.00096 1.50722 358. RY*( 6) C 39 0.00030 1.57956 359. RY*( 7) C 39 0.00027 1.82976 360. RY*( 8) C 39 0.00003 1.81189 361. RY*( 9) C 39 0.00003 1.42898 362. RY*( 1) C 40 0.00494 0.97641 363. RY*( 2) C 40 0.00241 0.84853 364. RY*( 3) C 40 0.00106 1.06383 365. RY*( 4) C 40 0.00063 1.46450 366. RY*( 5) C 40 0.00042 1.62376 367. RY*( 6) C 40 0.00014 1.72128 368. RY*( 7) C 40 0.00002 1.75161 369. RY*( 8) C 40 0.00003 1.73888 370. RY*( 9) C 40 0.00001 1.87515 371. RY*( 1) C 41 0.00457 0.97724 372. RY*( 2) C 41 0.00211 0.82744 373. RY*( 3) C 41 0.00127 0.97488 374. RY*( 4) C 41 0.00084 1.40235 375. RY*( 5) C 41 0.00031 1.64735 376. RY*( 6) C 41 0.00011 1.86098 377. RY*( 7) C 41 0.00009 1.73573 378. RY*( 8) C 41 0.00004 1.86417 379. RY*( 9) C 41 0.00001 1.80844 380. RY*( 1) C 42 0.00439 1.04605 381. RY*( 2) C 42 0.00208 0.92223 382. RY*( 3) C 42 0.00129 0.92632 383. RY*( 4) C 42 0.00056 1.52062 384. RY*( 5) C 42 0.00031 1.60976 385. RY*( 6) C 42 0.00016 1.83818 386. RY*( 7) C 42 0.00007 1.73729 387. RY*( 8) C 42 0.00004 1.92967 388. RY*( 9) C 42 0.00002 1.75809 389. RY*( 1) H 43 0.00230 0.47905 390. RY*( 2) H 43 0.00019 1.81150 391. RY*( 3) H 43 0.00011 1.83747 392. RY*( 4) H 43 0.00004 2.22680 393. RY*( 1) H 44 0.00235 0.49319 394. RY*( 2) H 44 0.00018 1.87024 395. RY*( 3) H 44 0.00014 1.78841 396. RY*( 4) H 44 0.00004 2.23257 397. RY*( 1) H 45 0.00275 0.51838 398. RY*( 2) H 45 0.00022 1.84521 399. RY*( 3) H 45 0.00014 1.84175 400. RY*( 4) H 45 0.00002 2.15170 401. RY*( 1) H 46 0.00221 0.50373 402. RY*( 2) H 46 0.00018 1.88323 403. RY*( 3) H 46 0.00015 1.78926 404. RY*( 4) H 46 0.00004 2.22058 405. RY*( 1) H 47 0.00160 0.53306 406. RY*( 2) H 47 0.00019 1.83461 407. RY*( 3) H 47 0.00020 1.82967 408. RY*( 4) H 47 0.00004 2.21442 409. RY*( 1) H 48 0.00145 0.44871 410. RY*( 2) H 48 0.00020 1.84184 411. RY*( 3) H 48 0.00010 1.83217 412. RY*( 4) H 48 0.00003 2.13143 413. RY*( 1) H 49 0.00191 0.50192 414. RY*( 2) H 49 0.00020 1.84695 415. RY*( 3) H 49 0.00013 1.79891 416. RY*( 4) H 49 0.00004 2.23382 417. RY*( 1) H 50 0.00401 0.55754 418. RY*( 2) H 50 0.00018 1.89236 419. RY*( 3) H 50 0.00012 1.78734 420. RY*( 4) H 50 0.00004 2.28100 421. RY*( 1) H 51 0.00181 0.49617 422. RY*( 2) H 51 0.00019 1.85575 423. RY*( 3) H 51 0.00014 1.82374 424. RY*( 4) H 51 0.00004 2.24651 425. RY*( 1) H 52 0.00455 0.66741 426. RY*( 2) H 52 0.00018 1.88975 427. RY*( 3) H 52 0.00013 1.87961 428. RY*( 4) H 52 0.00007 2.22952 429. RY*( 1) O 53 0.00218 1.39328 430. RY*( 2) O 53 0.00196 1.44469 431. RY*( 3) O 53 0.00136 2.04159 432. RY*( 4) O 53 0.00034 2.24344 433. RY*( 5) O 53 0.00016 2.85812 434. RY*( 6) O 53 0.00010 2.44676 435. RY*( 7) O 53 0.00003 3.02047 436. RY*( 8) O 53 0.00001 2.77669 437. RY*( 9) O 53 0.00001 2.84863 438. RY*( 1) O 54 0.00225 1.29814 439. RY*( 2) O 54 0.00067 1.28338 440. RY*( 3) O 54 0.00035 1.39908 441. RY*( 4) O 54 0.00033 1.99981 442. RY*( 5) O 54 0.00005 3.30463 443. RY*( 6) O 54 0.00001 2.95897 444. RY*( 7) O 54 0.00000 2.92201 445. RY*( 8) O 54 0.00001 2.92360 446. RY*( 9) O 54 0.00001 2.85252 486. BD*( 1) C 37 - C 38 0.06248 0.47500 487. BD*( 1) C 37 - O 53 0.10389 0.44203 490(v),496(g),486(g),336(g) 341(g),491(v),434(g),494(v) 431(g),460(r) 488. BD*( 1) C 37 - O 54 0.02161 0.70141 489. BD*( 2) C 37 - O 54 0.19967 0.09423 337(g),439(g),490(v),342(g) 488(g),492(v),219(r),454(r) 490. BD*( 1) C 38 - C 40 0.01643 0.44386 491. BD*( 1) C 38 - H 43 0.00918 0.56509 492. BD*( 1) C 38 - H 47 0.01173 0.53138 493. BD*( 1) C 39 - C 41 0.02218 0.47083 494. BD*( 1) C 39 - H 45 0.02154 0.53020 495. BD*( 1) C 39 - H 48 0.01246 0.56354 496. BD*( 1) C 39 - O 53 0.03161 0.33873 497. BD*( 1) C 40 - C 42 0.01524 0.47585 498. BD*( 1) C 40 - H 44 0.01383 0.54550 499. BD*( 1) C 40 - H 49 0.01065 0.55907 500. BD*( 1) C 41 - C 42 0.01671 0.47703 501. BD*( 1) C 41 - H 46 0.01329 0.54004 502. BD*( 1) C 41 - H 50 0.01419 0.57045 503. BD*( 1) C 42 - H 51 0.01088 0.56273 504. BD*( 1) C 42 - H 52 0.01917 0.58084 ------------------------------- Total Lewis 61.22901 ( 98.7708%) Valence non-Lewis 0.62677 ( 1.0111%) Rydberg non-Lewis 0.13522 ( 0.2181%) ------------------------------- Total unit 3 61.99101 (100.0000%) Charge unit 3 0.00899 Leave Link 607 at Wed Oct 23 20:09:34 2024, MaxMem= 104857600 cpu: 42.1 elap: 2.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from unit 1 to unit 2 Zero delocalization from unit 2 to unit 1 Zero delocalization from unit 2 to unit 3 Zero delocalization from unit 3 to unit 2 Zero delocalization from unit 1 to unit 3 Zero delocalization from unit 3 to unit 1 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 450 457 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 468 470 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 468 470 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 450 457 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98379 1.98419 0.00040 2. BD ( 1) C 1 O 7 1.99190 1.99190 0.00000 3. BD ( 1) C 1 O 8 1.99462 1.99463 0.00001 4. BD ( 2) C 1 O 8 1.98933 1.98933 0.00000 5. BD ( 1) C 2 C 3 1.98332 1.98467 0.00134 6. BD ( 1) C 2 O 7 1.98031 1.98034 0.00002 7. BD ( 1) C 2 C 13 1.97999 1.97997 -0.00002 8. BD ( 1) C 2 H 18 1.96037 1.96096 0.00059 9. BD ( 1) C 3 O 5 1.99219 1.99237 0.00018 10. BD ( 1) C 3 O 6 1.99435 1.99469 0.00034 11. BD ( 2) C 3 O 6 1.98892 1.98995 0.00102 12. BD ( 1) C 4 O 5 1.98083 1.98088 0.00005 13. BD ( 1) C 4 C 9 1.98028 1.98035 0.00007 14. BD ( 1) C 4 H 17 1.96255 1.96281 0.00026 15. BD ( 1) C 9 H 10 1.98758 1.98740 -0.00019 16. BD ( 1) C 9 H 11 1.97872 1.97873 0.00001 17. BD ( 1) C 9 H 12 1.98554 1.98561 0.00007 18. BD ( 1) C 13 H 14 1.98767 1.98757 -0.00010 19. BD ( 1) C 13 H 15 1.97978 1.97975 -0.00003 20. BD ( 1) C 13 H 16 1.98480 1.98482 0.00002 21. BD ( 1) C 19 C 20 1.98608 1.98811 0.00203 22. BD ( 1) C 19 O 35 1.99280 1.99321 0.00041 23. BD ( 1) C 19 O 36 1.99445 1.99499 0.00054 24. BD ( 2) C 19 O 36 1.98934 1.99112 0.00178 25. BD ( 1) C 20 C 22 1.97311 1.97347 0.00037 26. BD ( 1) C 20 H 25 1.97408 1.97446 0.00038 27. BD ( 1) C 20 H 29 1.96436 1.96506 0.00071 28. BD ( 1) C 21 C 23 1.98756 1.98758 0.00002 29. BD ( 1) C 21 H 27 1.98595 1.98615 0.00020 30. BD ( 1) C 21 H 30 1.98264 1.98282 0.00018 31. BD ( 1) C 21 O 35 1.98868 1.98877 0.00009 32. BD ( 1) C 22 C 24 1.98482 1.98489 0.00006 33. BD ( 1) C 22 H 26 1.98107 1.98125 0.00018 34. BD ( 1) C 22 H 31 1.97693 1.97705 0.00012 35. BD ( 1) C 23 C 24 1.98249 1.98247 -0.00002 36. BD ( 1) C 23 H 28 1.97265 1.97262 -0.00003 37. BD ( 1) C 23 H 32 1.97947 1.97945 -0.00002 38. BD ( 1) C 24 H 33 1.97623 1.97620 -0.00003 39. BD ( 1) C 24 H 34 1.97641 1.97646 0.00005 40. BD ( 1) C 37 C 38 1.98545 1.98805 0.00260 41. BD ( 1) C 37 O 53 1.99273 1.99310 0.00036 42. BD ( 1) C 37 O 54 1.99425 1.99498 0.00072 43. BD ( 2) C 37 O 54 1.98957 1.99071 0.00114 44. BD ( 1) C 38 C 40 1.97453 1.97481 0.00028 45. BD ( 1) C 38 H 43 1.97558 1.97564 0.00006 46. BD ( 1) C 38 H 47 1.96630 1.96634 0.00004 47. BD ( 1) C 39 C 41 1.98749 1.98752 0.00002 48. BD ( 1) C 39 H 45 1.98599 1.98626 0.00027 49. BD ( 1) C 39 H 48 1.98248 1.98273 0.00026 50. BD ( 1) C 39 O 53 1.98853 1.98878 0.00026 51. BD ( 1) C 40 C 42 1.98516 1.98525 0.00010 52. BD ( 1) C 40 H 44 1.98198 1.98197 -0.00001 53. BD ( 1) C 40 H 49 1.97879 1.97879 0.00000 54. BD ( 1) C 41 C 42 1.98191 1.98197 0.00005 55. BD ( 1) C 41 H 46 1.97267 1.97267 0.00000 56. BD ( 1) C 41 H 50 1.97826 1.97833 0.00007 57. BD ( 1) C 42 H 51 1.97616 1.97615 -0.00000 58. BD ( 1) C 42 H 52 1.97538 1.97562 0.00024 59. CR ( 1) C 1 1.99925 1.99925 0.00000 60. CR ( 1) C 2 1.99896 1.99896 0.00000 61. CR ( 1) C 3 1.99924 1.99925 0.00001 62. CR ( 1) C 4 1.99896 1.99896 0.00000 63. CR ( 1) O 5 1.99972 1.99972 0.00000 64. CR ( 1) O 6 1.99976 1.99977 0.00001 65. CR ( 1) O 7 1.99972 1.99972 0.00000 66. CR ( 1) O 8 1.99977 1.99977 0.00000 67. CR ( 1) C 9 1.99934 1.99934 0.00000 68. CR ( 1) C 13 1.99935 1.99935 0.00000 69. CR ( 1) C 19 1.99926 1.99927 0.00001 70. CR ( 1) C 20 1.99918 1.99919 0.00001 71. CR ( 1) C 21 1.99916 1.99917 0.00000 72. CR ( 1) C 22 1.99928 1.99928 0.00000 73. CR ( 1) C 23 1.99926 1.99926 0.00000 74. CR ( 1) C 24 1.99926 1.99926 -0.00000 75. CR ( 1) O 35 1.99972 1.99972 0.00000 76. CR ( 1) O 36 1.99974 1.99976 0.00001 77. CR ( 1) C 37 1.99927 1.99928 0.00001 78. CR ( 1) C 38 1.99919 1.99919 0.00001 79. CR ( 1) C 39 1.99916 1.99916 0.00000 80. CR ( 1) C 40 1.99929 1.99929 0.00000 81. CR ( 1) C 41 1.99925 1.99925 0.00000 82. CR ( 1) C 42 1.99926 1.99926 0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99975 1.99976 0.00001 85. LP ( 1) O 5 1.95707 1.95905 0.00198 86. LP ( 2) O 5 1.79954 1.79984 0.00030 87. LP ( 1) O 6 1.97198 1.97658 0.00460 88. LP ( 2) O 6 1.84835 1.85025 0.00189 89. LP ( 1) O 7 1.95798 1.95793 -0.00006 90. LP ( 2) O 7 1.80325 1.80319 -0.00006 91. LP ( 1) O 8 1.97567 1.97565 -0.00002 92. LP ( 2) O 8 1.84281 1.84272 -0.00009 93. LP ( 1) O 35 1.95758 1.96016 0.00258 94. LP ( 2) O 35 1.80589 1.80678 0.00089 95. LP ( 1) O 36 1.96810 1.97573 0.00762 96. LP ( 2) O 36 1.85195 1.85682 0.00487 97. LP ( 1) O 53 1.95537 1.95990 0.00453 98. LP ( 2) O 53 1.80492 1.80557 0.00065 99. LP ( 1) O 54 1.96830 1.97535 0.00705 100. LP ( 2) O 54 1.85233 1.85722 0.00489 101. RY*( 1) C 1 0.02048 0.02045 -0.00004 102. RY*( 2) C 1 0.01212 0.01212 0.00000 103. RY*( 3) C 1 0.00674 0.00677 0.00003 104. RY*( 4) C 1 0.00404 0.00386 -0.00018 105. RY*( 5) C 1 0.00334 0.00326 -0.00008 106. RY*( 6) C 1 0.00272 0.00246 -0.00025 107. RY*( 7) C 1 0.00096 0.00077 -0.00019 108. RY*( 8) C 1 0.00034 0.00027 -0.00008 109. RY*( 9) C 1 0.00005 0.00005 -0.00000 110. RY*( 1) C 2 0.00409 0.00385 -0.00024 111. RY*( 2) C 2 0.00289 0.00272 -0.00016 112. RY*( 3) C 2 0.00192 0.00188 -0.00004 113. RY*( 4) C 2 0.00166 0.00156 -0.00009 114. RY*( 5) C 2 0.00130 0.00129 -0.00001 115. RY*( 6) C 2 0.00081 0.00076 -0.00005 116. RY*( 7) C 2 0.00056 0.00055 -0.00001 117. RY*( 8) C 2 0.00018 0.00016 -0.00001 118. RY*( 9) C 2 0.00017 0.00015 -0.00003 119. RY*( 1) C 3 0.02120 0.01959 -0.00161 120. RY*( 2) C 3 0.01251 0.01213 -0.00038 121. RY*( 3) C 3 0.00684 0.00687 0.00002 122. RY*( 4) C 3 0.00437 0.00377 -0.00060 123. RY*( 5) C 3 0.00359 0.00348 -0.00010 124. RY*( 6) C 3 0.00281 0.00254 -0.00027 125. RY*( 7) C 3 0.00114 0.00090 -0.00023 126. RY*( 8) C 3 0.00048 0.00038 -0.00010 127. RY*( 9) C 3 0.00006 0.00004 -0.00002 128. RY*( 1) C 4 0.00423 0.00381 -0.00043 129. RY*( 2) C 4 0.00316 0.00278 -0.00038 130. RY*( 3) C 4 0.00188 0.00182 -0.00006 131. RY*( 4) C 4 0.00164 0.00158 -0.00006 132. RY*( 5) C 4 0.00122 0.00120 -0.00002 133. RY*( 6) C 4 0.00079 0.00077 -0.00001 134. RY*( 7) C 4 0.00056 0.00055 -0.00000 135. RY*( 8) C 4 0.00023 0.00016 -0.00007 136. RY*( 9) C 4 0.00017 0.00016 -0.00001 137. RY*( 1) O 5 0.00270 0.00260 -0.00010 138. RY*( 2) O 5 0.00250 0.00244 -0.00006 139. RY*( 3) O 5 0.00116 0.00116 -0.00000 140. RY*( 4) O 5 0.00069 0.00067 -0.00002 141. RY*( 5) O 5 0.00015 0.00015 -0.00000 142. RY*( 6) O 5 0.00006 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00003 -0.00000 144. RY*( 8) O 5 0.00001 0.00001 -0.00000 145. RY*( 9) O 5 0.00002 0.00002 -0.00000 146. RY*( 1) O 6 0.00194 0.00185 -0.00009 147. RY*( 2) O 6 0.00070 0.00058 -0.00011 148. RY*( 3) O 6 0.00046 0.00044 -0.00001 149. RY*( 4) O 6 0.00017 0.00014 -0.00003 150. RY*( 5) O 6 0.00004 0.00004 -0.00000 151. RY*( 6) O 6 0.00000 0.00000 -0.00000 152. RY*( 7) O 6 0.00001 0.00001 -0.00000 153. RY*( 8) O 6 0.00001 0.00001 -0.00000 154. RY*( 9) O 6 0.00001 0.00001 -0.00000 155. RY*( 1) O 7 0.00275 0.00275 -0.00001 156. RY*( 2) O 7 0.00256 0.00251 -0.00004 157. RY*( 3) O 7 0.00118 0.00119 0.00001 158. RY*( 4) O 7 0.00068 0.00067 -0.00001 159. RY*( 5) O 7 0.00015 0.00015 -0.00000 160. RY*( 6) O 7 0.00004 0.00004 -0.00000 161. RY*( 7) O 7 0.00005 0.00005 -0.00000 162. RY*( 8) O 7 0.00001 0.00001 -0.00000 163. RY*( 9) O 7 0.00002 0.00001 -0.00000 164. RY*( 1) O 8 0.00195 0.00195 -0.00000 165. RY*( 2) O 8 0.00063 0.00061 -0.00002 166. RY*( 3) O 8 0.00043 0.00042 -0.00001 167. RY*( 4) O 8 0.00014 0.00014 -0.00000 168. RY*( 5) O 8 0.00004 0.00004 0.00000 169. RY*( 6) O 8 0.00001 0.00001 0.00000 170. RY*( 7) O 8 0.00000 0.00000 -0.00000 171. RY*( 8) O 8 0.00000 0.00000 -0.00000 172. RY*( 9) O 8 0.00001 0.00001 -0.00000 173. RY*( 1) C 9 0.00449 0.00443 -0.00006 174. RY*( 2) C 9 0.00293 0.00287 -0.00006 175. RY*( 3) C 9 0.00067 0.00062 -0.00005 176. RY*( 4) C 9 0.00014 0.00013 -0.00001 177. RY*( 5) C 9 0.00013 0.00012 -0.00001 178. RY*( 6) C 9 0.00007 0.00007 -0.00000 179. RY*( 7) C 9 0.00001 0.00001 -0.00000 180. RY*( 8) C 9 0.00001 0.00001 -0.00000 181. RY*( 9) C 9 0.00002 0.00001 -0.00000 182. RY*( 1) H 10 0.00234 0.00231 -0.00003 183. RY*( 2) H 10 0.00021 0.00020 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00167 0.00156 -0.00011 187. RY*( 2) H 11 0.00022 0.00022 0.00000 188. RY*( 3) H 11 0.00015 0.00015 -0.00000 189. RY*( 4) H 11 0.00005 0.00004 -0.00000 190. RY*( 1) H 12 0.00155 0.00145 -0.00011 191. RY*( 2) H 12 0.00021 0.00021 0.00000 192. RY*( 3) H 12 0.00015 0.00015 -0.00000 193. RY*( 4) H 12 0.00003 0.00003 -0.00000 194. RY*( 1) C 13 0.00422 0.00427 0.00005 195. RY*( 2) C 13 0.00295 0.00295 -0.00000 196. RY*( 3) C 13 0.00063 0.00062 -0.00001 197. RY*( 4) C 13 0.00014 0.00014 -0.00001 198. RY*( 5) C 13 0.00012 0.00012 -0.00000 199. RY*( 6) C 13 0.00006 0.00006 -0.00000 200. RY*( 7) C 13 0.00001 0.00001 -0.00000 201. RY*( 8) C 13 0.00002 0.00001 -0.00000 202. RY*( 9) C 13 0.00002 0.00002 -0.00000 203. RY*( 1) H 14 0.00236 0.00233 -0.00003 204. RY*( 2) H 14 0.00021 0.00020 -0.00000 205. RY*( 3) H 14 0.00013 0.00013 -0.00000 206. RY*( 4) H 14 0.00004 0.00004 -0.00000 207. RY*( 1) H 15 0.00156 0.00146 -0.00010 208. RY*( 2) H 15 0.00023 0.00023 -0.00000 209. RY*( 3) H 15 0.00016 0.00015 -0.00000 210. RY*( 4) H 15 0.00004 0.00004 -0.00000 211. RY*( 1) H 16 0.00160 0.00156 -0.00004 212. RY*( 2) H 16 0.00020 0.00020 -0.00000 213. RY*( 3) H 16 0.00015 0.00015 0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00795 0.00378 -0.00416 216. RY*( 2) H 17 0.00018 0.00015 -0.00003 217. RY*( 3) H 17 0.00011 0.00006 -0.00004 218. RY*( 4) H 17 0.00009 0.00006 -0.00003 219. RY*( 1) H 18 0.00443 0.00326 -0.00117 220. RY*( 2) H 18 0.00020 0.00016 -0.00004 221. RY*( 3) H 18 0.00012 0.00008 -0.00003 222. RY*( 4) H 18 0.00004 0.00003 -0.00001 223. RY*( 1) C 19 0.02053 0.01922 -0.00131 224. RY*( 2) C 19 0.01257 0.01211 -0.00045 225. RY*( 3) C 19 0.00641 0.00639 -0.00002 226. RY*( 4) C 19 0.00361 0.00358 -0.00003 227. RY*( 5) C 19 0.00306 0.00289 -0.00016 228. RY*( 6) C 19 0.00230 0.00231 0.00001 229. RY*( 7) C 19 0.00105 0.00103 -0.00002 230. RY*( 8) C 19 0.00034 0.00029 -0.00005 231. RY*( 9) C 19 0.00005 0.00004 -0.00000 232. RY*( 1) C 20 0.00341 0.00304 -0.00037 233. RY*( 2) C 20 0.00238 0.00235 -0.00003 234. RY*( 3) C 20 0.00098 0.00094 -0.00004 235. RY*( 4) C 20 0.00057 0.00052 -0.00005 236. RY*( 5) C 20 0.00034 0.00031 -0.00003 237. RY*( 6) C 20 0.00013 0.00011 -0.00002 238. RY*( 7) C 20 0.00009 0.00008 -0.00001 239. RY*( 8) C 20 0.00004 0.00004 -0.00001 240. RY*( 9) C 20 0.00003 0.00002 -0.00001 241. RY*( 1) C 21 0.00391 0.00392 0.00002 242. RY*( 2) C 21 0.00359 0.00354 -0.00005 243. RY*( 3) C 21 0.00194 0.00195 0.00001 244. RY*( 4) C 21 0.00108 0.00108 0.00000 245. RY*( 5) C 21 0.00096 0.00099 0.00002 246. RY*( 6) C 21 0.00027 0.00027 -0.00000 247. RY*( 7) C 21 0.00026 0.00026 -0.00000 248. RY*( 8) C 21 0.00003 0.00003 -0.00000 249. RY*( 9) C 21 0.00003 0.00003 -0.00000 250. RY*( 1) C 22 0.00536 0.00500 -0.00036 251. RY*( 2) C 22 0.00252 0.00243 -0.00009 252. RY*( 3) C 22 0.00119 0.00116 -0.00003 253. RY*( 4) C 22 0.00069 0.00065 -0.00004 254. RY*( 5) C 22 0.00041 0.00039 -0.00002 255. RY*( 6) C 22 0.00014 0.00012 -0.00001 256. RY*( 7) C 22 0.00007 0.00004 -0.00003 257. RY*( 8) C 22 0.00003 0.00002 -0.00001 258. RY*( 9) C 22 0.00001 0.00001 -0.00000 259. RY*( 1) C 23 0.00435 0.00436 0.00001 260. RY*( 2) C 23 0.00199 0.00199 0.00000 261. RY*( 3) C 23 0.00121 0.00121 -0.00000 262. RY*( 4) C 23 0.00085 0.00086 0.00000 263. RY*( 5) C 23 0.00031 0.00030 -0.00000 264. RY*( 6) C 23 0.00011 0.00011 -0.00000 265. RY*( 7) C 23 0.00008 0.00008 -0.00000 266. RY*( 8) C 23 0.00002 0.00002 -0.00000 267. RY*( 9) C 23 0.00001 0.00001 0.00000 268. RY*( 1) C 24 0.00445 0.00446 0.00001 269. RY*( 2) C 24 0.00185 0.00182 -0.00003 270. RY*( 3) C 24 0.00115 0.00105 -0.00010 271. RY*( 4) C 24 0.00055 0.00054 -0.00001 272. RY*( 5) C 24 0.00034 0.00033 -0.00002 273. RY*( 6) C 24 0.00016 0.00016 -0.00000 274. RY*( 7) C 24 0.00005 0.00004 -0.00001 275. RY*( 8) C 24 0.00002 0.00002 -0.00000 276. RY*( 9) C 24 0.00002 0.00002 -0.00001 277. RY*( 1) H 25 0.00300 0.00210 -0.00090 278. RY*( 2) H 25 0.00019 0.00017 -0.00002 279. RY*( 3) H 25 0.00013 0.00010 -0.00002 280. RY*( 4) H 25 0.00004 0.00004 -0.00000 281. RY*( 1) H 26 0.00226 0.00223 -0.00003 282. RY*( 2) H 26 0.00017 0.00017 0.00000 283. RY*( 3) H 26 0.00015 0.00015 -0.00000 284. RY*( 4) H 26 0.00004 0.00004 0.00000 285. RY*( 1) H 27 0.00267 0.00267 -0.00000 286. RY*( 2) H 27 0.00022 0.00022 0.00000 287. RY*( 3) H 27 0.00015 0.00015 -0.00000 288. RY*( 4) H 27 0.00002 0.00002 -0.00000 289. RY*( 1) H 28 0.00224 0.00224 -0.00001 290. RY*( 2) H 28 0.00019 0.00019 -0.00000 291. RY*( 3) H 28 0.00015 0.00015 0.00000 292. RY*( 4) H 28 0.00004 0.00004 -0.00000 293. RY*( 1) H 29 0.00160 0.00157 -0.00003 294. RY*( 2) H 29 0.00021 0.00021 0.00000 295. RY*( 3) H 29 0.00019 0.00019 -0.00000 296. RY*( 4) H 29 0.00004 0.00004 0.00000 297. RY*( 1) H 30 0.00144 0.00148 0.00004 298. RY*( 2) H 30 0.00020 0.00020 -0.00000 299. RY*( 3) H 30 0.00010 0.00010 0.00000 300. RY*( 4) H 30 0.00003 0.00003 0.00000 301. RY*( 1) H 31 0.00363 0.00191 -0.00171 302. RY*( 2) H 31 0.00020 0.00016 -0.00003 303. RY*( 3) H 31 0.00013 0.00013 -0.00000 304. RY*( 4) H 31 0.00005 0.00004 -0.00001 305. RY*( 1) H 32 0.00244 0.00241 -0.00002 306. RY*( 2) H 32 0.00020 0.00020 -0.00000 307. RY*( 3) H 32 0.00012 0.00012 0.00000 308. RY*( 4) H 32 0.00004 0.00004 -0.00000 309. RY*( 1) H 33 0.00181 0.00180 -0.00001 310. RY*( 2) H 33 0.00019 0.00019 -0.00000 311. RY*( 3) H 33 0.00014 0.00014 -0.00000 312. RY*( 4) H 33 0.00004 0.00004 -0.00000 313. RY*( 1) H 34 0.00364 0.00269 -0.00095 314. RY*( 2) H 34 0.00019 0.00019 -0.00000 315. RY*( 3) H 34 0.00012 0.00011 -0.00000 316. RY*( 4) H 34 0.00005 0.00004 -0.00000 317. RY*( 1) O 35 0.00226 0.00219 -0.00007 318. RY*( 2) O 35 0.00200 0.00194 -0.00006 319. RY*( 3) O 35 0.00131 0.00132 0.00000 320. RY*( 4) O 35 0.00035 0.00035 0.00000 321. RY*( 5) O 35 0.00016 0.00016 -0.00000 322. RY*( 6) O 35 0.00009 0.00009 -0.00000 323. RY*( 7) O 35 0.00003 0.00003 -0.00000 324. RY*( 8) O 35 0.00001 0.00001 -0.00000 325. RY*( 9) O 35 0.00001 0.00001 -0.00000 326. RY*( 1) O 36 0.00216 0.00200 -0.00017 327. RY*( 2) O 36 0.00068 0.00060 -0.00008 328. RY*( 3) O 36 0.00035 0.00035 -0.00000 329. RY*( 4) O 36 0.00024 0.00015 -0.00009 330. RY*( 5) O 36 0.00004 0.00004 -0.00000 331. RY*( 6) O 36 0.00000 0.00000 -0.00000 332. RY*( 7) O 36 0.00000 0.00000 -0.00000 333. RY*( 8) O 36 0.00001 0.00000 -0.00001 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.01990 0.01878 -0.00112 336. RY*( 2) C 37 0.01275 0.01240 -0.00035 337. RY*( 3) C 37 0.00648 0.00649 0.00001 338. RY*( 4) C 37 0.00358 0.00351 -0.00007 339. RY*( 5) C 37 0.00300 0.00296 -0.00004 340. RY*( 6) C 37 0.00214 0.00215 0.00000 341. RY*( 7) C 37 0.00107 0.00105 -0.00002 342. RY*( 8) C 37 0.00025 0.00024 -0.00002 343. RY*( 9) C 37 0.00005 0.00004 -0.00000 344. RY*( 1) C 38 0.00314 0.00315 0.00001 345. RY*( 2) C 38 0.00244 0.00241 -0.00003 346. RY*( 3) C 38 0.00097 0.00096 -0.00001 347. RY*( 4) C 38 0.00052 0.00052 -0.00000 348. RY*( 5) C 38 0.00030 0.00029 -0.00000 349. RY*( 6) C 38 0.00011 0.00011 -0.00000 350. RY*( 7) C 38 0.00007 0.00006 -0.00000 351. RY*( 8) C 38 0.00004 0.00004 -0.00000 352. RY*( 9) C 38 0.00002 0.00002 -0.00000 353. RY*( 1) C 39 0.00393 0.00394 0.00001 354. RY*( 2) C 39 0.00353 0.00350 -0.00003 355. RY*( 3) C 39 0.00194 0.00194 0.00000 356. RY*( 4) C 39 0.00104 0.00103 -0.00001 357. RY*( 5) C 39 0.00096 0.00099 0.00003 358. RY*( 6) C 39 0.00030 0.00029 -0.00000 359. RY*( 7) C 39 0.00027 0.00027 0.00000 360. RY*( 8) C 39 0.00003 0.00003 -0.00000 361. RY*( 9) C 39 0.00003 0.00003 -0.00000 362. RY*( 1) C 40 0.00494 0.00495 0.00001 363. RY*( 2) C 40 0.00241 0.00238 -0.00003 364. RY*( 3) C 40 0.00106 0.00106 -0.00000 365. RY*( 4) C 40 0.00063 0.00063 0.00000 366. RY*( 5) C 40 0.00042 0.00041 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 -0.00000 368. RY*( 7) C 40 0.00002 0.00002 -0.00000 369. RY*( 8) C 40 0.00003 0.00003 -0.00000 370. RY*( 9) C 40 0.00001 0.00001 -0.00000 371. RY*( 1) C 41 0.00457 0.00436 -0.00021 372. RY*( 2) C 41 0.00211 0.00205 -0.00006 373. RY*( 3) C 41 0.00127 0.00125 -0.00002 374. RY*( 4) C 41 0.00084 0.00082 -0.00001 375. RY*( 5) C 41 0.00031 0.00030 -0.00001 376. RY*( 6) C 41 0.00011 0.00011 -0.00000 377. RY*( 7) C 41 0.00009 0.00008 -0.00001 378. RY*( 8) C 41 0.00004 0.00002 -0.00001 379. RY*( 9) C 41 0.00001 0.00001 -0.00000 380. RY*( 1) C 42 0.00439 0.00439 -0.00000 381. RY*( 2) C 42 0.00208 0.00174 -0.00034 382. RY*( 3) C 42 0.00129 0.00114 -0.00015 383. RY*( 4) C 42 0.00056 0.00055 -0.00001 384. RY*( 5) C 42 0.00031 0.00030 -0.00001 385. RY*( 6) C 42 0.00016 0.00016 -0.00001 386. RY*( 7) C 42 0.00007 0.00004 -0.00004 387. RY*( 8) C 42 0.00004 0.00003 -0.00001 388. RY*( 9) C 42 0.00002 0.00002 -0.00000 389. RY*( 1) H 43 0.00230 0.00232 0.00002 390. RY*( 2) H 43 0.00019 0.00019 -0.00000 391. RY*( 3) H 43 0.00011 0.00011 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 -0.00000 393. RY*( 1) H 44 0.00235 0.00234 -0.00001 394. RY*( 2) H 44 0.00018 0.00018 -0.00000 395. RY*( 3) H 44 0.00014 0.00014 0.00000 396. RY*( 4) H 44 0.00004 0.00004 -0.00000 397. RY*( 1) H 45 0.00275 0.00275 -0.00000 398. RY*( 2) H 45 0.00022 0.00022 0.00000 399. RY*( 3) H 45 0.00014 0.00014 0.00000 400. RY*( 4) H 45 0.00002 0.00002 -0.00000 401. RY*( 1) H 46 0.00221 0.00220 -0.00001 402. RY*( 2) H 46 0.00018 0.00018 0.00000 403. RY*( 3) H 46 0.00015 0.00015 -0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00160 0.00161 0.00001 406. RY*( 2) H 47 0.00019 0.00019 -0.00000 407. RY*( 3) H 47 0.00020 0.00020 0.00000 408. RY*( 4) H 47 0.00004 0.00004 0.00000 409. RY*( 1) H 48 0.00145 0.00148 0.00003 410. RY*( 2) H 48 0.00020 0.00020 -0.00000 411. RY*( 3) H 48 0.00010 0.00010 0.00000 412. RY*( 4) H 48 0.00003 0.00003 0.00000 413. RY*( 1) H 49 0.00191 0.00191 -0.00000 414. RY*( 2) H 49 0.00020 0.00020 -0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 0.00000 417. RY*( 1) H 50 0.00401 0.00259 -0.00142 418. RY*( 2) H 50 0.00018 0.00017 -0.00000 419. RY*( 3) H 50 0.00012 0.00011 -0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00181 0.00178 -0.00003 422. RY*( 2) H 51 0.00019 0.00019 -0.00000 423. RY*( 3) H 51 0.00014 0.00014 -0.00000 424. RY*( 4) H 51 0.00004 0.00004 -0.00000 425. RY*( 1) H 52 0.00455 0.00262 -0.00192 426. RY*( 2) H 52 0.00018 0.00017 -0.00001 427. RY*( 3) H 52 0.00013 0.00010 -0.00003 428. RY*( 4) H 52 0.00007 0.00005 -0.00002 429. RY*( 1) O 53 0.00218 0.00217 -0.00001 430. RY*( 2) O 53 0.00196 0.00173 -0.00023 431. RY*( 3) O 53 0.00136 0.00134 -0.00002 432. RY*( 4) O 53 0.00034 0.00034 -0.00000 433. RY*( 5) O 53 0.00016 0.00016 -0.00000 434. RY*( 6) O 53 0.00010 0.00009 -0.00001 435. RY*( 7) O 53 0.00003 0.00003 -0.00000 436. RY*( 8) O 53 0.00001 0.00001 -0.00000 437. RY*( 9) O 53 0.00001 0.00001 -0.00000 438. RY*( 1) O 54 0.00225 0.00210 -0.00015 439. RY*( 2) O 54 0.00067 0.00063 -0.00004 440. RY*( 3) O 54 0.00035 0.00022 -0.00013 441. RY*( 4) O 54 0.00033 0.00027 -0.00006 442. RY*( 5) O 54 0.00005 0.00005 -0.00000 443. RY*( 6) O 54 0.00001 0.00001 -0.00000 444. RY*( 7) O 54 0.00000 0.00000 -0.00000 445. RY*( 8) O 54 0.00001 0.00000 -0.00000 446. RY*( 9) O 54 0.00001 0.00001 -0.00000 447. BD*( 1) C 1 C 4 0.08353 0.08346 -0.00007 448. BD*( 1) C 1 O 7 0.09982 0.09971 -0.00011 449. BD*( 1) C 1 O 8 0.01849 0.01847 -0.00002 450. BD*( 2) C 1 O 8 0.19489 0.19395 -0.00094 451. BD*( 1) C 2 C 3 0.08057 0.08063 0.00006 452. BD*( 1) C 2 O 7 0.04274 0.04234 -0.00040 453. BD*( 1) C 2 C 13 0.01107 0.01088 -0.00019 454. BD*( 1) C 2 H 18 0.02906 0.02415 -0.00491 455. BD*( 1) C 3 O 5 0.09701 0.09712 0.00011 456. BD*( 1) C 3 O 6 0.01852 0.01819 -0.00033 457. BD*( 2) C 3 O 6 0.20637 0.20399 -0.00238 458. BD*( 1) C 4 O 5 0.04489 0.04420 -0.00069 459. BD*( 1) C 4 C 9 0.01094 0.01074 -0.00020 460. BD*( 1) C 4 H 17 0.03010 0.02321 -0.00689 461. BD*( 1) C 9 H 10 0.00752 0.00750 -0.00002 462. BD*( 1) C 9 H 11 0.00441 0.00434 -0.00007 463. BD*( 1) C 9 H 12 0.00633 0.00617 -0.00015 464. BD*( 1) C 13 H 14 0.00752 0.00748 -0.00004 465. BD*( 1) C 13 H 15 0.00428 0.00424 -0.00004 466. BD*( 1) C 13 H 16 0.00585 0.00582 -0.00003 467. BD*( 1) C 19 C 20 0.06049 0.06081 0.00032 468. BD*( 1) C 19 O 35 0.10582 0.10598 0.00016 469. BD*( 1) C 19 O 36 0.02019 0.02005 -0.00014 470. BD*( 2) C 19 O 36 0.20200 0.20111 -0.00089 471. BD*( 1) C 20 C 22 0.01631 0.01632 0.00000 472. BD*( 1) C 20 H 25 0.01081 0.00903 -0.00178 473. BD*( 1) C 20 H 29 0.01249 0.01209 -0.00040 474. BD*( 1) C 21 C 23 0.02286 0.02288 0.00002 475. BD*( 1) C 21 H 27 0.02141 0.02142 0.00001 476. BD*( 1) C 21 H 30 0.01245 0.01252 0.00007 477. BD*( 1) C 21 O 35 0.03100 0.03091 -0.00009 478. BD*( 1) C 22 C 24 0.01498 0.01499 0.00001 479. BD*( 1) C 22 H 26 0.01384 0.01354 -0.00030 480. BD*( 1) C 22 H 31 0.01262 0.00969 -0.00293 481. BD*( 1) C 23 C 24 0.01699 0.01692 -0.00007 482. BD*( 1) C 23 H 28 0.01324 0.01323 -0.00001 483. BD*( 1) C 23 H 32 0.01316 0.01313 -0.00003 484. BD*( 1) C 24 H 33 0.01099 0.01098 -0.00001 485. BD*( 1) C 24 H 34 0.01658 0.01542 -0.00116 486. BD*( 1) C 37 C 38 0.06248 0.06257 0.00009 487. BD*( 1) C 37 O 53 0.10389 0.10369 -0.00020 488. BD*( 1) C 37 O 54 0.02161 0.02154 -0.00008 489. BD*( 2) C 37 O 54 0.19967 0.19899 -0.00068 490. BD*( 1) C 38 C 40 0.01643 0.01645 0.00003 491. BD*( 1) C 38 H 43 0.00918 0.00918 -0.00000 492. BD*( 1) C 38 H 47 0.01173 0.01174 0.00001 493. BD*( 1) C 39 C 41 0.02218 0.02217 -0.00002 494. BD*( 1) C 39 H 45 0.02154 0.02158 0.00005 495. BD*( 1) C 39 H 48 0.01246 0.01255 0.00008 496. BD*( 1) C 39 O 53 0.03161 0.03129 -0.00032 497. BD*( 1) C 40 C 42 0.01524 0.01505 -0.00019 498. BD*( 1) C 40 H 44 0.01383 0.01379 -0.00004 499. BD*( 1) C 40 H 49 0.01065 0.01064 -0.00001 500. BD*( 1) C 41 C 42 0.01671 0.01672 0.00001 501. BD*( 1) C 41 H 46 0.01329 0.01323 -0.00006 502. BD*( 1) C 41 H 50 0.01419 0.01243 -0.00177 503. BD*( 1) C 42 H 51 0.01088 0.01085 -0.00003 504. BD*( 1) C 42 H 52 0.01917 0.01426 -0.00492 NEXT STEP: Evaluate the energy of the new density matrix that has been constructed from the deleted NBO Fock matrix by doing one SCF cycle. Leave Link 607 at Wed Oct 23 20:09:36 2024, MaxMem= 104857600 cpu: 21.8 elap: 1.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: NGot= 104857600 LenX= 104280428 LenY= 103998998 Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 1 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.27566945754 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=7.55D-04 MaxDP=2.63D-02 OVMax= 1.41D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.27566946 A.U. after 2 cycles NFock= 1 Conv=0.76D-03 -V/T= 2.0067 KE= 1.295602325070D+03 PE=-8.348068440362D+03 EE= 3.098435570434D+03 Leave Link 502 at Wed Oct 23 20:09:59 2024, MaxMem= 104857600 cpu: 381.1 elap: 23.9 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.275669458 Total SCF energy : -1304.310326188 ------------------- Energy change : 0.034657 a.u., 21.747 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 20:10:00 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 20:10:00 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) This type of calculation cannot be archived. ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 14 minutes 35.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 55.2 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 20:10:00 2024.