Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-47312.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 47313. 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 26-Nov-2024 ****************************************** %chk=NMR-C-1-4_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 Tue Nov 26 21:59:35 2024, MaxMem= 0 cpu: 2.6 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "NMR-C-1-4_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,0.61094,-0.351831,-0.34884 C,0,-0.159786,1.879106,0.12172 C,0,-1.249458,1.319518,1.030634 C,0,0.143405,-0.651496,1.071147 O,0,-1.097991,0.033833,1.394488 O,0,-2.181282,1.967336,1.42829 O,0,0.321636,0.877849,-0.81165 O,0,1.257649,-1.120341,-1.010373 C,0,-0.075092,-2.129883,1.32238 H,0,-0.836376,-2.514697,0.644206 H,0,0.856955,-2.667175,1.14934 H,0,-0.38914,-2.281732,2.356395 C,0,-0.636594,3.059829,-0.699987 H,0,-1.43811,2.74502,-1.369638 H,0,-1.013847,3.839576,-0.038742 H,0,0.189911,3.454935,-1.292137 H,0,0.923218,-0.257355,1.734664 H,0,0.689687,2.163385,0.754648 C,0,3.575708,0.536804,0.439247 C,0,4.075015,0.87524,-0.955639 C,0,4.476083,-1.689518,0.099162 C,0,5.609342,0.750698,-1.193555 C,0,5.9901,-1.482125,0.052644 C,0,6.387703,-0.007403,-0.108217 H,0,3.741636,1.894207,-1.144574 H,0,5.782205,0.279288,-2.166276 H,0,4.027122,-1.67642,-0.894814 H,0,6.38125,-2.075879,-0.781601 H,0,3.516474,0.234826,-1.644768 H,0,4.221262,-2.643439,0.559486 H,0,6.026832,1.758143,-1.26486 H,0,6.447075,-1.877388,0.964614 H,0,7.457477,0.051304,-0.329266 H,0,6.25066,0.504582,0.850221 O,0,3.820977,-0.702617,0.927887 O,0,2.93328,1.300132,1.122093 C,0,-3.314882,-1.015702,-1.151235 C,0,-4.627221,-1.782989,-1.136805 C,0,-4.652667,1.006586,-0.942254 C,0,-5.39701,-1.691219,0.214779 C,0,-5.207561,0.88653,0.480605 C,0,-5.003882,-0.501887,1.104522 H,0,-4.373642,-2.817078,-1.364923 H,0,-6.472157,-1.668756,0.009398 H,0,-5.358569,0.623067,-1.683635 H,0,-6.27419,1.138061,0.439847 H,0,-5.253101,-1.419073,-1.956322 H,0,-4.445533,2.046627,-1.190912 H,0,-5.210226,-2.609443,0.777449 H,0,-4.717253,1.623176,1.119302 H,0,-5.573112,-0.554576,2.03727 H,0,-3.952611,-0.600307,1.391739 O,0,-3.380424,0.340688,-1.105208 O,0,-2.23244,-1.541182,-1.204022 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 Tue Nov 26 21:59:35 2024, MaxMem= 104857600 cpu: 1.9 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= 5.51D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610940 -0.351831 -0.348840 2 6 0 -0.159786 1.879106 0.121720 3 6 0 -1.249458 1.319518 1.030634 4 6 0 0.143405 -0.651496 1.071147 5 8 0 -1.097991 0.033833 1.394488 6 8 0 -2.181282 1.967336 1.428290 7 8 0 0.321636 0.877849 -0.811650 8 8 0 1.257649 -1.120341 -1.010373 9 6 0 -0.075092 -2.129883 1.322380 10 1 0 -0.836376 -2.514697 0.644206 11 1 0 0.856955 -2.667175 1.149340 12 1 0 -0.389140 -2.281732 2.356395 13 6 0 -0.636594 3.059829 -0.699987 14 1 0 -1.438110 2.745020 -1.369638 15 1 0 -1.013847 3.839576 -0.038742 16 1 0 0.189911 3.454935 -1.292137 17 1 0 0.923218 -0.257355 1.734664 18 1 0 0.689687 2.163385 0.754648 19 6 0 3.575708 0.536804 0.439247 20 6 0 4.075015 0.875240 -0.955639 21 6 0 4.476083 -1.689518 0.099162 22 6 0 5.609342 0.750698 -1.193555 23 6 0 5.990100 -1.482125 0.052644 24 6 0 6.387703 -0.007403 -0.108217 25 1 0 3.741636 1.894207 -1.144574 26 1 0 5.782205 0.279288 -2.166276 27 1 0 4.027122 -1.676420 -0.894814 28 1 0 6.381250 -2.075879 -0.781601 29 1 0 3.516474 0.234826 -1.644768 30 1 0 4.221262 -2.643439 0.559486 31 1 0 6.026832 1.758143 -1.264860 32 1 0 6.447075 -1.877388 0.964614 33 1 0 7.457477 0.051304 -0.329266 34 1 0 6.250660 0.504582 0.850221 35 8 0 3.820977 -0.702617 0.927887 36 8 0 2.933280 1.300132 1.122093 37 6 0 -3.314882 -1.015702 -1.151235 38 6 0 -4.627221 -1.782989 -1.136805 39 6 0 -4.652667 1.006586 -0.942254 40 6 0 -5.397010 -1.691219 0.214779 41 6 0 -5.207561 0.886530 0.480605 42 6 0 -5.003882 -0.501887 1.104522 43 1 0 -4.373642 -2.817078 -1.364923 44 1 0 -6.472157 -1.668756 0.009398 45 1 0 -5.358569 0.623067 -1.683635 46 1 0 -6.274190 1.138061 0.439847 47 1 0 -5.253101 -1.419073 -1.956322 48 1 0 -4.445533 2.046627 -1.190912 49 1 0 -5.210226 -2.609443 0.777449 50 1 0 -4.717253 1.623176 1.119302 51 1 0 -5.573112 -0.554576 2.037270 52 1 0 -3.952611 -0.600307 1.391739 53 8 0 -3.380424 0.340688 -1.105208 54 8 0 -2.232440 -1.541182 -1.204022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4738377 0.0962954 0.0902738 Leave Link 202 at Tue Nov 26 21:59:35 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 2607.3607875843 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= -0.0469618911 Hartrees. Nuclear repulsion after empirical dispersion term = 2607.3138256932 Hartrees. Leave Link 301 at Tue Nov 26 21:59:35 2024, MaxMem= 104857600 cpu: 0.9 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= 2.28D-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= 525 525 525 525 525 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Tue Nov 26 21:59:36 2024, MaxMem= 104857600 cpu: 16.0 elap: 1.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 26 21:59:37 2024, MaxMem= 104857600 cpu: 2.7 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-1-4_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 Tue Nov 26 21:59:38 2024, MaxMem= 104857600 cpu: 12.0 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= -1304.30829614639 DIIS: error= 8.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30829614639 IErMin= 1 ErrMin= 8.08D-04 ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=8.80D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.07D-04 CP: 1.00D+00 E= -1304.30874952920 Delta-E= -0.000453382812 Rises=F Damp=F DIIS: error= 8.73D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.30874952920 IErMin= 1 ErrMin= 8.08D-04 ErrMax= 8.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.73D-03 Coeff-Com: 0.504D+00 0.496D+00 Coeff-En: 0.182D+00 0.818D+00 Coeff: 0.502D+00 0.498D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=4.14D-05 MaxDP=5.24D-03 DE=-4.53D-04 OVMax= 4.45D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.08D-05 CP: 1.00D+00 9.37D-01 E= -1304.30923162815 Delta-E= -0.000482098952 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.30923162815 IErMin= 3 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.425D-01 0.123D+00 0.920D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.424D-01 0.123D+00 0.920D+00 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=1.22D-03 DE=-4.82D-04 OVMax= 2.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.09D+00 1.12D+00 E= -1304.30926219255 Delta-E= -0.000030564397 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30926219255 IErMin= 4 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-06 BMatP= 2.88D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.832D-01 0.709D-02 0.499D+00 0.578D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.831D-01 0.708D-02 0.498D+00 0.578D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=6.09D-06 MaxDP=5.26D-04 DE=-3.06D-05 OVMax= 6.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.65D-06 CP: 1.00D+00 1.12D+00 1.19D+00 7.82D-01 E= -1304.30926940950 Delta-E= -0.000007216956 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30926940950 IErMin= 5 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-07 BMatP= 8.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-01-0.659D-02 0.151D+00 0.239D+00 0.649D+00 Coeff: -0.326D-01-0.659D-02 0.151D+00 0.239D+00 0.649D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=9.60D-05 DE=-7.22D-06 OVMax= 1.73D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.12D+00 1.20D+00 8.22D-01 1.02D+00 E= -1304.30926976960 Delta-E= -0.000000360100 Rises=F Damp=F DIIS: error= 4.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30926976960 IErMin= 6 ErrMin= 4.40D-06 ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-08 BMatP= 3.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.656D-02-0.321D-02-0.481D-01-0.466D-01 0.158D+00 0.934D+00 Coeff: 0.656D-02-0.321D-02-0.481D-01-0.466D-01 0.158D+00 0.934D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=7.63D-07 MaxDP=3.60D-05 DE=-3.60D-07 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.17D-07 CP: 1.00D+00 1.13D+00 1.20D+00 8.50D-01 1.15D+00 CP: 1.06D+00 E= -1304.30926981334 Delta-E= -0.000000043738 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30926981334 IErMin= 7 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 2.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D-02-0.121D-02-0.298D-01-0.343D-01 0.409D-01 0.429D+00 Coeff-Com: 0.591D+00 Coeff: 0.478D-02-0.121D-02-0.298D-01-0.343D-01 0.409D-01 0.429D+00 Coeff: 0.591D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.11D-05 DE=-4.37D-08 OVMax= 1.78D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.13D+00 1.20D+00 8.53D-01 1.17D+00 CP: 1.10D+00 9.54D-01 E= -1304.30926981752 Delta-E= -0.000000004175 Rises=F Damp=F DIIS: error= 7.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1304.30926981752 IErMin= 8 ErrMin= 7.61D-07 ErrMax= 7.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-02-0.202D-03-0.699D-02-0.941D-02-0.608D-03 0.681D-01 Coeff-Com: 0.269D+00 0.679D+00 Coeff: 0.131D-02-0.202D-03-0.699D-02-0.941D-02-0.608D-03 0.681D-01 Coeff: 0.269D+00 0.679D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=4.21D-06 DE=-4.17D-09 OVMax= 7.87D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.42D-08 CP: 1.00D+00 1.13D+00 1.20D+00 8.53D-01 1.17D+00 CP: 1.11D+00 1.07D+00 1.00D+00 E= -1304.30926981818 Delta-E= -0.000000000661 Rises=F Damp=F DIIS: error= 2.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1304.30926981818 IErMin= 9 ErrMin= 2.35D-07 ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-11 BMatP= 6.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-03 0.164D-03 0.475D-02 0.482D-02-0.888D-02-0.787D-01 Coeff-Com: -0.524D-01 0.224D+00 0.907D+00 Coeff: -0.696D-03 0.164D-03 0.475D-02 0.482D-02-0.888D-02-0.787D-01 Coeff: -0.524D-01 0.224D+00 0.907D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=4.02D-08 MaxDP=1.74D-06 DE=-6.61D-10 OVMax= 6.21D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 1.13D+00 1.20D+00 8.53D-01 1.18D+00 CP: 1.12D+00 1.15D+00 1.19D+00 1.10D+00 E= -1304.30926981820 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 9.11D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1304.30926981820 IErMin=10 ErrMin= 9.11D-08 ErrMax= 9.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-12 BMatP= 7.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-03 0.644D-04 0.200D-02 0.214D-02-0.257D-02-0.293D-01 Coeff-Com: -0.391D-01 0.732D-02 0.271D+00 0.789D+00 Coeff: -0.316D-03 0.644D-04 0.200D-02 0.214D-02-0.257D-02-0.293D-01 Coeff: -0.391D-01 0.732D-02 0.271D+00 0.789D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=8.91D-07 DE=-1.96D-11 OVMax= 2.19D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.36D-09 CP: 1.00D+00 1.13D+00 1.20D+00 8.53D-01 1.18D+00 CP: 1.12D+00 1.16D+00 1.22D+00 1.22D+00 1.23D+00 E= -1304.30926981837 Delta-E= -0.000000000172 Rises=F Damp=F DIIS: error= 5.62D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1304.30926981837 IErMin=11 ErrMin= 5.62D-08 ErrMax= 5.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-12 BMatP= 7.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05-0.304D-05-0.596D-04-0.354D-04 0.766D-03 0.289D-02 Coeff-Com: -0.749D-02-0.436D-01-0.631D-01 0.380D+00 0.731D+00 Coeff: -0.220D-05-0.304D-05-0.596D-04-0.354D-04 0.766D-03 0.289D-02 Coeff: -0.749D-02-0.436D-01-0.631D-01 0.380D+00 0.731D+00 Gap= 0.420 Goal= None Shift= 0.000 RMSDP=5.56D-09 MaxDP=3.78D-07 DE=-1.72D-10 OVMax= 1.00D-06 SCF Done: E(RwB97XD) = -1304.30926982 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0065 KE= 1.295915704265D+03 PE=-8.263397089971D+03 EE= 3.055858290195D+03 Leave Link 502 at Tue Nov 26 22:02:55 2024, MaxMem= 104857600 cpu: 3157.9 elap: 197.7 (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 -- -19.30868 -19.30627 -19.30252 -19.29906 -19.24897 Alpha occ. eigenvalues -- -19.24696 -19.24649 -19.24119 -10.42716 -10.42702 Alpha occ. eigenvalues -- -10.42591 -10.42152 -10.36861 -10.36769 -10.35552 Alpha occ. eigenvalues -- -10.35455 -10.31111 -10.31030 -10.30912 -10.30743 Alpha occ. eigenvalues -- -10.30660 -10.30540 -10.29546 -10.29502 -10.29317 Alpha occ. eigenvalues -- -10.28693 -1.22091 -1.20066 -1.19551 -1.19191 Alpha occ. eigenvalues -- -1.12395 -1.12212 -1.11716 -1.11361 -0.91987 Alpha occ. eigenvalues -- -0.91411 -0.89269 -0.87545 -0.87428 -0.87064 Alpha occ. eigenvalues -- -0.80787 -0.80372 -0.76002 -0.75849 -0.75658 Alpha occ. eigenvalues -- -0.75445 -0.71128 -0.68153 -0.67395 -0.65514 Alpha occ. eigenvalues -- -0.64643 -0.64184 -0.62365 -0.60103 -0.59584 Alpha occ. eigenvalues -- -0.59459 -0.58622 -0.58182 -0.56236 -0.56082 Alpha occ. eigenvalues -- -0.55761 -0.53404 -0.53128 -0.53023 -0.52469 Alpha occ. eigenvalues -- -0.51726 -0.51617 -0.51138 -0.50689 -0.50293 Alpha occ. eigenvalues -- -0.49806 -0.49518 -0.49245 -0.49115 -0.48661 Alpha occ. eigenvalues -- -0.48506 -0.48282 -0.47296 -0.46731 -0.46146 Alpha occ. eigenvalues -- -0.45949 -0.44888 -0.44339 -0.43462 -0.42853 Alpha occ. eigenvalues -- -0.42300 -0.41876 -0.41230 -0.41092 -0.40770 Alpha occ. eigenvalues -- -0.40564 -0.40338 -0.39096 -0.38544 -0.37360 Alpha occ. eigenvalues -- -0.36813 -0.35094 -0.34521 -0.34445 -0.34127 Alpha virt. eigenvalues -- 0.07915 0.08402 0.08487 0.09102 0.12512 Alpha virt. eigenvalues -- 0.12680 0.14828 0.15557 0.15745 0.16312 Alpha virt. eigenvalues -- 0.16801 0.17761 0.17922 0.18386 0.18874 Alpha virt. eigenvalues -- 0.18975 0.19265 0.20141 0.20721 0.20857 Alpha virt. eigenvalues -- 0.21065 0.21444 0.21638 0.22101 0.22338 Alpha virt. eigenvalues -- 0.22801 0.23061 0.23827 0.23999 0.24435 Alpha virt. eigenvalues -- 0.24812 0.25481 0.25805 0.26269 0.27043 Alpha virt. eigenvalues -- 0.27531 0.27998 0.28511 0.30182 0.30804 Alpha virt. eigenvalues -- 0.31198 0.31382 0.31583 0.32029 0.32166 Alpha virt. eigenvalues -- 0.32378 0.32790 0.35425 0.36534 0.36948 Alpha virt. eigenvalues -- 0.39178 0.40053 0.41411 0.42690 0.44438 Alpha virt. eigenvalues -- 0.44472 0.45406 0.45884 0.47156 0.48215 Alpha virt. eigenvalues -- 0.49917 0.50064 0.50957 0.51541 0.51850 Alpha virt. eigenvalues -- 0.52389 0.52904 0.53958 0.54552 0.55000 Alpha virt. eigenvalues -- 0.55622 0.56022 0.56353 0.56589 0.57214 Alpha virt. eigenvalues -- 0.58576 0.58821 0.59374 0.60380 0.60788 Alpha virt. eigenvalues -- 0.60835 0.61804 0.63490 0.64023 0.64765 Alpha virt. eigenvalues -- 0.65918 0.66441 0.66532 0.66795 0.67060 Alpha virt. eigenvalues -- 0.67891 0.68236 0.69071 0.69109 0.69370 Alpha virt. eigenvalues -- 0.69959 0.70077 0.70647 0.70984 0.71488 Alpha virt. eigenvalues -- 0.71638 0.72348 0.72466 0.72710 0.73032 Alpha virt. eigenvalues -- 0.73301 0.73889 0.74201 0.74790 0.74940 Alpha virt. eigenvalues -- 0.75102 0.75402 0.75472 0.75751 0.75795 Alpha virt. eigenvalues -- 0.76202 0.76533 0.76764 0.76970 0.77583 Alpha virt. eigenvalues -- 0.77801 0.78430 0.78555 0.79151 0.79657 Alpha virt. eigenvalues -- 0.80052 0.80362 0.80658 0.81613 0.82010 Alpha virt. eigenvalues -- 0.82791 0.83039 0.84491 0.84909 0.86695 Alpha virt. eigenvalues -- 0.87045 0.88316 0.89151 0.89604 0.90270 Alpha virt. eigenvalues -- 0.92397 0.93176 0.95307 0.96376 0.97660 Alpha virt. eigenvalues -- 0.98274 0.99592 1.00368 1.01768 1.03820 Alpha virt. eigenvalues -- 1.04995 1.05522 1.08490 1.09273 1.10514 Alpha virt. eigenvalues -- 1.12529 1.13048 1.14208 1.15166 1.15771 Alpha virt. eigenvalues -- 1.16343 1.17165 1.17970 1.19031 1.19198 Alpha virt. eigenvalues -- 1.20057 1.21042 1.21468 1.22188 1.23653 Alpha virt. eigenvalues -- 1.23890 1.24759 1.25497 1.26463 1.26853 Alpha virt. eigenvalues -- 1.27154 1.28010 1.28744 1.29829 1.30638 Alpha virt. eigenvalues -- 1.30799 1.31128 1.32077 1.32584 1.33841 Alpha virt. eigenvalues -- 1.34409 1.35389 1.35916 1.37065 1.38172 Alpha virt. eigenvalues -- 1.39543 1.41251 1.41829 1.42525 1.43404 Alpha virt. eigenvalues -- 1.44019 1.44819 1.45772 1.46324 1.46840 Alpha virt. eigenvalues -- 1.48486 1.49502 1.50344 1.50620 1.51354 Alpha virt. eigenvalues -- 1.52052 1.53756 1.54637 1.55128 1.55350 Alpha virt. eigenvalues -- 1.56731 1.57388 1.58052 1.59274 1.60092 Alpha virt. eigenvalues -- 1.61161 1.62118 1.62305 1.63342 1.64743 Alpha virt. eigenvalues -- 1.65137 1.65517 1.66400 1.66822 1.67812 Alpha virt. eigenvalues -- 1.68674 1.68974 1.69721 1.70133 1.70298 Alpha virt. eigenvalues -- 1.70621 1.70856 1.71635 1.72445 1.72653 Alpha virt. eigenvalues -- 1.73211 1.73669 1.74213 1.74893 1.75123 Alpha virt. eigenvalues -- 1.75448 1.75547 1.76201 1.76924 1.77048 Alpha virt. eigenvalues -- 1.77346 1.77903 1.78337 1.79203 1.79252 Alpha virt. eigenvalues -- 1.79799 1.80097 1.80703 1.81754 1.82031 Alpha virt. eigenvalues -- 1.82181 1.82301 1.82585 1.83175 1.83634 Alpha virt. eigenvalues -- 1.84396 1.85390 1.85840 1.85905 1.86762 Alpha virt. eigenvalues -- 1.87574 1.87857 1.88299 1.89468 1.90050 Alpha virt. eigenvalues -- 1.90935 1.91446 1.91794 1.92455 1.93395 Alpha virt. eigenvalues -- 1.93521 1.94730 1.95721 1.96792 1.97071 Alpha virt. eigenvalues -- 1.98196 1.99127 1.99733 2.02466 2.02890 Alpha virt. eigenvalues -- 2.03542 2.04009 2.04392 2.04939 2.05608 Alpha virt. eigenvalues -- 2.06407 2.06675 2.07039 2.08641 2.10650 Alpha virt. eigenvalues -- 2.11277 2.12818 2.13252 2.14545 2.14771 Alpha virt. eigenvalues -- 2.15910 2.16612 2.17056 2.17923 2.18947 Alpha virt. eigenvalues -- 2.19390 2.20776 2.23440 2.23796 2.25267 Alpha virt. eigenvalues -- 2.25686 2.26715 2.27045 2.27233 2.29276 Alpha virt. eigenvalues -- 2.29980 2.30687 2.32364 2.33039 2.34197 Alpha virt. eigenvalues -- 2.34437 2.35491 2.36040 2.37466 2.38156 Alpha virt. eigenvalues -- 2.38636 2.39435 2.39637 2.40992 2.42656 Alpha virt. eigenvalues -- 2.43359 2.45212 2.46734 2.48543 2.49518 Alpha virt. eigenvalues -- 2.52760 2.53268 2.53597 2.54289 2.54684 Alpha virt. eigenvalues -- 2.55237 2.55370 2.56918 2.57330 2.58404 Alpha virt. eigenvalues -- 2.58929 2.60252 2.60645 2.61927 2.62534 Alpha virt. eigenvalues -- 2.62839 2.63626 2.65726 2.65935 2.67906 Alpha virt. eigenvalues -- 2.68371 2.69467 2.70352 2.72494 2.72925 Alpha virt. eigenvalues -- 2.73890 2.75426 2.75528 2.76357 2.77268 Alpha virt. eigenvalues -- 2.77709 2.79046 2.79785 2.80516 2.81303 Alpha virt. eigenvalues -- 2.86843 2.87138 2.92841 2.93830 2.94111 Alpha virt. eigenvalues -- 2.95812 3.02296 3.05998 3.09750 3.11765 Alpha virt. eigenvalues -- 3.12489 3.13690 3.13970 3.14634 3.16994 Alpha virt. eigenvalues -- 3.20661 3.21001 3.23073 3.24150 3.24354 Alpha virt. eigenvalues -- 3.24973 3.33743 3.45471 3.46539 3.47117 Alpha virt. eigenvalues -- 3.54832 3.57127 3.59359 3.60428 3.60609 Alpha virt. eigenvalues -- 3.63357 3.64405 3.66271 3.67540 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.269652 2 C -0.033690 3 C 0.269942 4 C -0.023164 5 O -0.259201 6 O -0.245813 7 O -0.253478 8 O -0.249192 9 C -0.004865 10 H 0.067493 11 H 0.054185 12 H 0.045174 13 C -0.006796 14 H 0.061401 15 H 0.057012 16 H 0.048713 17 H 0.080562 18 H 0.091050 19 C 0.194992 20 C -0.062824 21 C 0.114312 22 C -0.043263 23 C -0.051877 24 C -0.078401 25 H 0.050372 26 H 0.034853 27 H 0.058320 28 H 0.037061 29 H 0.078047 30 H 0.054901 31 H 0.044347 32 H 0.041340 33 H 0.033405 34 H 0.050283 35 O -0.269552 36 O -0.265957 37 C 0.195909 38 C -0.067261 39 C 0.117842 40 C -0.041264 41 C -0.055489 42 C -0.084545 43 H 0.052804 44 H 0.030823 45 H 0.035151 46 H 0.027182 47 H 0.053095 48 H 0.055349 49 H 0.046120 50 H 0.063684 51 H 0.031383 52 H 0.060927 53 O -0.272034 54 O -0.239019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.269652 2 C 0.057360 3 C 0.269942 4 C 0.057398 5 O -0.259201 6 O -0.245813 7 O -0.253478 8 O -0.249192 9 C 0.161986 13 C 0.160330 19 C 0.194992 20 C 0.065595 21 C 0.227533 22 C 0.035937 23 C 0.026523 24 C 0.005288 35 O -0.269552 36 O -0.265957 37 C 0.195909 38 C 0.038639 39 C 0.208342 40 C 0.035679 41 C 0.035377 42 C 0.007765 53 O -0.272034 54 O -0.239019 Electronic spatial extent (au): = 12263.4579 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2026 Y= -0.6169 Z= -1.2429 Tot= 1.4023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.7707 YY= -149.3210 ZZ= -159.0155 XY= -1.0717 XZ= 0.1709 YZ= -8.8880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.5984 YY= -9.9519 ZZ= -19.6465 XY= -1.0717 XZ= 0.1709 YZ= -8.8880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3438 YYY= 2.9822 ZZZ= -3.4649 XYY= 6.5468 XXY= -38.8512 XXZ= -60.9510 XZZ= -7.1612 YZZ= -5.0745 YYZ= -4.5229 XYZ= 1.4076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11544.3465 YYYY= -1975.3486 ZZZZ= -1047.1640 XXXY= -61.5152 XXXZ= 41.6579 YYYX= -23.0685 YYYZ= -23.4330 ZZZX= 33.0773 ZZZY= 3.9723 XXYY= -2426.8873 XXZZ= -2333.3842 YYZZ= -520.7200 XXYZ= -37.2594 YYXZ= 24.7569 ZZXY= 5.0751 N-N= 2.607313825693D+03 E-N=-8.263397091385D+03 KE= 1.295915704265D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Nov 26 22:02:56 2024, MaxMem= 104857600 cpu: 5.9 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) 1.99923 -10.31193 2 C 1 S Val( 2S) 0.76497 -0.11871 3 C 1 S Ryd( 3S) 0.00899 0.97910 4 C 1 px Val( 2p) 0.75595 -0.05747 5 C 1 px Ryd( 3p) 0.00871 0.75429 6 C 1 py Val( 2p) 0.68231 0.03785 7 C 1 py Ryd( 3p) 0.01084 0.76882 8 C 1 pz Val( 2p) 0.86252 -0.02705 9 C 1 pz Ryd( 3p) 0.01432 0.68628 10 C 1 dxy Ryd( 3d) 0.00372 1.80192 11 C 1 dxz Ryd( 3d) 0.00198 1.83876 12 C 1 dyz Ryd( 3d) 0.00319 1.99121 13 C 1 dx2y2 Ryd( 3d) 0.00487 1.80921 14 C 1 dz2 Ryd( 3d) 0.00412 1.86928 15 C 2 S Cor( 1S) 1.99897 -10.25031 16 C 2 S Val( 2S) 0.99141 -0.24725 17 C 2 S Ryd( 3S) 0.00226 1.43846 18 C 2 px Val( 2p) 1.12411 -0.11282 19 C 2 px Ryd( 3p) 0.00285 0.74646 20 C 2 py Val( 2p) 0.90449 -0.08209 21 C 2 py Ryd( 3p) 0.00328 0.79887 22 C 2 pz Val( 2p) 0.96391 -0.08817 23 C 2 pz Ryd( 3p) 0.00422 0.75890 24 C 2 dxy Ryd( 3d) 0.00145 1.84077 25 C 2 dxz Ryd( 3d) 0.00161 2.00291 26 C 2 dyz Ryd( 3d) 0.00190 1.96397 27 C 2 dx2y2 Ryd( 3d) 0.00142 1.85987 28 C 2 dz2 Ryd( 3d) 0.00123 1.70707 29 C 3 S Cor( 1S) 1.99924 -10.31333 30 C 3 S Val( 2S) 0.76470 -0.12146 31 C 3 S Ryd( 3S) 0.00910 0.90655 32 C 3 px Val( 2p) 0.81106 -0.01802 33 C 3 px Ryd( 3p) 0.01550 0.71823 34 C 3 py Val( 2p) 0.69908 0.03424 35 C 3 py Ryd( 3p) 0.00947 0.75180 36 C 3 pz Val( 2p) 0.79543 -0.07007 37 C 3 pz Ryd( 3p) 0.00783 0.66399 38 C 3 dxy Ryd( 3d) 0.00336 1.95894 39 C 3 dxz Ryd( 3d) 0.00281 1.87688 40 C 3 dyz Ryd( 3d) 0.00405 1.78441 41 C 3 dx2y2 Ryd( 3d) 0.00569 1.92726 42 C 3 dz2 Ryd( 3d) 0.00198 1.70060 43 C 4 S Cor( 1S) 1.99896 -10.24940 44 C 4 S Val( 2S) 0.99035 -0.24510 45 C 4 S Ryd( 3S) 0.00225 1.42876 46 C 4 px Val( 2p) 0.84921 -0.06122 47 C 4 px Ryd( 3p) 0.00450 0.77410 48 C 4 py Val( 2p) 1.02123 -0.10046 49 C 4 py Ryd( 3p) 0.00365 0.84943 50 C 4 pz Val( 2p) 1.11931 -0.11615 51 C 4 pz Ryd( 3p) 0.00275 0.69659 52 C 4 dxy Ryd( 3d) 0.00222 1.89625 53 C 4 dxz Ryd( 3d) 0.00131 1.94694 54 C 4 dyz Ryd( 3d) 0.00118 1.84079 55 C 4 dx2y2 Ryd( 3d) 0.00155 1.88120 56 C 4 dz2 Ryd( 3d) 0.00123 1.86422 57 O 5 S Cor( 1S) 1.99971 -19.10086 58 O 5 S Val( 2S) 1.61525 -0.95120 59 O 5 S Ryd( 3S) 0.00141 2.18765 60 O 5 px Val( 2p) 1.61945 -0.37814 61 O 5 px Ryd( 3p) 0.00181 1.44626 62 O 5 py Val( 2p) 1.53538 -0.38450 63 O 5 py Ryd( 3p) 0.00172 1.46455 64 O 5 pz Val( 2p) 1.79650 -0.39552 65 O 5 pz Ryd( 3p) 0.00252 1.27757 66 O 5 dxy Ryd( 3d) 0.00090 3.02752 67 O 5 dxz Ryd( 3d) 0.00083 2.84448 68 O 5 dyz Ryd( 3d) 0.00084 2.94689 69 O 5 dx2y2 Ryd( 3d) 0.00124 3.14493 70 O 5 dz2 Ryd( 3d) 0.00089 2.89165 71 O 6 S Cor( 1S) 1.99976 -18.99042 72 O 6 S Val( 2S) 1.69344 -0.95362 73 O 6 S Ryd( 3S) 0.00102 2.18394 74 O 6 px Val( 2p) 1.59200 -0.34254 75 O 6 px Ryd( 3p) 0.00084 1.26148 76 O 6 py Val( 2p) 1.73644 -0.33674 77 O 6 py Ryd( 3p) 0.00171 1.21644 78 O 6 pz Val( 2p) 1.57841 -0.30410 79 O 6 pz Ryd( 3p) 0.00098 1.21831 80 O 6 dxy Ryd( 3d) 0.00117 3.19678 81 O 6 dxz Ryd( 3d) 0.00116 3.02744 82 O 6 dyz Ryd( 3d) 0.00075 2.88462 83 O 6 dx2y2 Ryd( 3d) 0.00165 3.05215 84 O 6 dz2 Ryd( 3d) 0.00080 2.89849 85 O 7 S Cor( 1S) 1.99970 -19.09723 86 O 7 S Val( 2S) 1.61511 -0.94911 87 O 7 S Ryd( 3S) 0.00136 2.20263 88 O 7 px Val( 2p) 1.76410 -0.38445 89 O 7 px Ryd( 3p) 0.00270 1.33915 90 O 7 py Val( 2p) 1.46301 -0.36926 91 O 7 py Ryd( 3p) 0.00104 1.52356 92 O 7 pz Val( 2p) 1.72109 -0.39766 93 O 7 pz Ryd( 3p) 0.00248 1.32014 94 O 7 dxy Ryd( 3d) 0.00046 2.95381 95 O 7 dxz Ryd( 3d) 0.00118 2.83838 96 O 7 dyz Ryd( 3d) 0.00139 3.15200 97 O 7 dx2y2 Ryd( 3d) 0.00049 3.02614 98 O 7 dz2 Ryd( 3d) 0.00123 2.90975 99 O 8 S Cor( 1S) 1.99976 -18.98715 100 O 8 S Val( 2S) 1.69209 -0.95158 101 O 8 S Ryd( 3S) 0.00095 2.22449 102 O 8 px Val( 2p) 1.49964 -0.30735 103 O 8 px Ryd( 3p) 0.00073 1.25668 104 O 8 py Val( 2p) 1.70490 -0.34010 105 O 8 py Ryd( 3p) 0.00136 1.20467 106 O 8 pz Val( 2p) 1.70518 -0.33042 107 O 8 pz Ryd( 3p) 0.00140 1.23689 108 O 8 dxy Ryd( 3d) 0.00097 3.07311 109 O 8 dxz Ryd( 3d) 0.00083 3.01596 110 O 8 dyz Ryd( 3d) 0.00113 3.07420 111 O 8 dx2y2 Ryd( 3d) 0.00134 2.95528 112 O 8 dz2 Ryd( 3d) 0.00128 2.95467 113 C 9 S Cor( 1S) 1.99933 -10.16047 114 C 9 S Val( 2S) 1.10562 -0.25496 115 C 9 S Ryd( 3S) 0.00079 1.32337 116 C 9 px Val( 2p) 1.24266 -0.08568 117 C 9 px Ryd( 3p) 0.00272 0.69455 118 C 9 py Val( 2p) 1.06142 -0.07118 119 C 9 py Ryd( 3p) 0.00169 0.58466 120 C 9 pz Val( 2p) 1.23541 -0.08561 121 C 9 pz Ryd( 3p) 0.00406 0.72987 122 C 9 dxy Ryd( 3d) 0.00037 1.92068 123 C 9 dxz Ryd( 3d) 0.00032 1.96304 124 C 9 dyz Ryd( 3d) 0.00029 1.81513 125 C 9 dx2y2 Ryd( 3d) 0.00053 1.88311 126 C 9 dz2 Ryd( 3d) 0.00052 2.01113 127 H 10 S Val( 1S) 0.74928 0.13230 128 H 10 S Ryd( 2S) 0.00272 0.55543 129 H 10 px Ryd( 2p) 0.00052 2.07549 130 H 10 py Ryd( 2p) 0.00019 1.87430 131 H 10 pz Ryd( 2p) 0.00049 2.00980 132 H 11 S Val( 1S) 0.75658 0.11497 133 H 11 S Ryd( 2S) 0.00186 0.51118 134 H 11 px Ryd( 2p) 0.00062 2.17082 135 H 11 py Ryd( 2p) 0.00031 1.88955 136 H 11 pz Ryd( 2p) 0.00026 1.82565 137 H 12 S Val( 1S) 0.76765 0.10768 138 H 12 S Ryd( 2S) 0.00157 0.46730 139 H 12 px Ryd( 2p) 0.00027 1.85305 140 H 12 py Ryd( 2p) 0.00016 1.78162 141 H 12 pz Ryd( 2p) 0.00073 2.25119 142 C 13 S Cor( 1S) 1.99934 -10.16715 143 C 13 S Val( 2S) 1.10606 -0.26110 144 C 13 S Ryd( 3S) 0.00075 1.30870 145 C 13 px Val( 2p) 1.22143 -0.08973 146 C 13 px Ryd( 3p) 0.00342 0.69189 147 C 13 py Val( 2p) 1.12985 -0.08368 148 C 13 py Ryd( 3p) 0.00259 0.62480 149 C 13 pz Val( 2p) 1.18563 -0.08654 150 C 13 pz Ryd( 3p) 0.00252 0.66713 151 C 13 dxy Ryd( 3d) 0.00036 1.89167 152 C 13 dxz Ryd( 3d) 0.00063 2.05026 153 C 13 dyz Ryd( 3d) 0.00063 1.97212 154 C 13 dx2y2 Ryd( 3d) 0.00032 1.88366 155 C 13 dz2 Ryd( 3d) 0.00008 1.74298 156 H 14 S Val( 1S) 0.76184 0.11265 157 H 14 S Ryd( 2S) 0.00283 0.52796 158 H 14 px Ryd( 2p) 0.00051 2.09250 159 H 14 py Ryd( 2p) 0.00021 1.82574 160 H 14 pz Ryd( 2p) 0.00041 2.00241 161 H 15 S Val( 1S) 0.75447 0.11054 162 H 15 S Ryd( 2S) 0.00163 0.47393 163 H 15 px Ryd( 2p) 0.00032 1.85873 164 H 15 py Ryd( 2p) 0.00049 2.04560 165 H 15 pz Ryd( 2p) 0.00040 1.94649 166 H 16 S Val( 1S) 0.76514 0.10607 167 H 16 S Ryd( 2S) 0.00163 0.46626 168 H 16 px Ryd( 2p) 0.00052 2.06473 169 H 16 py Ryd( 2p) 0.00024 1.86540 170 H 16 pz Ryd( 2p) 0.00038 1.94108 171 H 17 S Val( 1S) 0.74408 0.11169 172 H 17 S Ryd( 2S) 0.00519 0.52862 173 H 17 px Ryd( 2p) 0.00055 2.10679 174 H 17 py Ryd( 2p) 0.00022 2.02036 175 H 17 pz Ryd( 2p) 0.00052 2.01094 176 H 18 S Val( 1S) 0.74000 0.11333 177 H 18 S Ryd( 2S) 0.00389 0.54003 178 H 18 px Ryd( 2p) 0.00084 2.10994 179 H 18 py Ryd( 2p) 0.00014 2.00278 180 H 18 pz Ryd( 2p) 0.00034 2.00925 181 C 19 S Cor( 1S) 1.99926 -10.31369 182 C 19 S Val( 2S) 0.77693 -0.12727 183 C 19 S Ryd( 3S) 0.00799 1.01767 184 C 19 px Val( 2p) 0.75562 -0.06051 185 C 19 px Ryd( 3p) 0.00882 0.78997 186 C 19 py Val( 2p) 0.67582 0.03281 187 C 19 py Ryd( 3p) 0.01136 0.70724 188 C 19 pz Val( 2p) 0.84890 -0.02112 189 C 19 pz Ryd( 3p) 0.01454 0.69251 190 C 19 dxy Ryd( 3d) 0.00350 1.77373 191 C 19 dxz Ryd( 3d) 0.00210 1.83454 192 C 19 dyz Ryd( 3d) 0.00352 2.01687 193 C 19 dx2y2 Ryd( 3d) 0.00468 1.79256 194 C 19 dz2 Ryd( 3d) 0.00401 1.84245 195 C 20 S Cor( 1S) 1.99917 -10.18005 196 C 20 S Val( 2S) 1.06440 -0.25687 197 C 20 S Ryd( 3S) 0.00080 1.50277 198 C 20 px Val( 2p) 1.10005 -0.09131 199 C 20 px Ryd( 3p) 0.00195 0.66764 200 C 20 py Val( 2p) 1.25380 -0.11020 201 C 20 py Ryd( 3p) 0.00387 0.91400 202 C 20 pz Val( 2p) 1.13876 -0.10879 203 C 20 pz Ryd( 3p) 0.00308 0.67327 204 C 20 dxy Ryd( 3d) 0.00079 1.92313 205 C 20 dxz Ryd( 3d) 0.00056 1.88642 206 C 20 dyz Ryd( 3d) 0.00040 1.90236 207 C 20 dx2y2 Ryd( 3d) 0.00053 1.96695 208 C 20 dz2 Ryd( 3d) 0.00065 1.87787 209 C 21 S Cor( 1S) 1.99916 -10.24082 210 C 21 S Val( 2S) 1.02879 -0.25056 211 C 21 S Ryd( 3S) 0.00176 1.34791 212 C 21 px Val( 2p) 0.99452 -0.07470 213 C 21 px Ryd( 3p) 0.00315 0.62311 214 C 21 py Val( 2p) 0.96934 -0.07546 215 C 21 py Ryd( 3p) 0.00509 0.83032 216 C 21 pz Val( 2p) 1.06088 -0.08143 217 C 21 pz Ryd( 3p) 0.00414 0.74860 218 C 21 dxy Ryd( 3d) 0.00150 1.78056 219 C 21 dxz Ryd( 3d) 0.00129 1.90717 220 C 21 dyz Ryd( 3d) 0.00133 1.90570 221 C 21 dx2y2 Ryd( 3d) 0.00137 1.89836 222 C 21 dz2 Ryd( 3d) 0.00101 1.90121 223 C 22 S Cor( 1S) 1.99929 -10.18195 224 C 22 S Val( 2S) 1.03416 -0.24196 225 C 22 S Ryd( 3S) 0.00073 1.43647 226 C 22 px Val( 2p) 1.03543 -0.07749 227 C 22 px Ryd( 3p) 0.00171 0.64869 228 C 22 py Val( 2p) 1.20306 -0.09677 229 C 22 py Ryd( 3p) 0.00498 0.82341 230 C 22 pz Val( 2p) 1.15712 -0.08984 231 C 22 pz Ryd( 3p) 0.00301 0.70106 232 C 22 dxy Ryd( 3d) 0.00068 1.89417 233 C 22 dxz Ryd( 3d) 0.00055 1.80767 234 C 22 dyz Ryd( 3d) 0.00043 1.88538 235 C 22 dx2y2 Ryd( 3d) 0.00080 1.92144 236 C 22 dz2 Ryd( 3d) 0.00083 1.98437 237 C 23 S Cor( 1S) 1.99926 -10.17677 238 C 23 S Val( 2S) 1.04197 -0.24658 239 C 23 S Ryd( 3S) 0.00089 1.43223 240 C 23 px Val( 2p) 1.08081 -0.09012 241 C 23 px Ryd( 3p) 0.00219 0.62982 242 C 23 py Val( 2p) 1.10416 -0.08514 243 C 23 py Ryd( 3p) 0.00190 0.63041 244 C 23 pz Val( 2p) 1.22993 -0.09893 245 C 23 pz Ryd( 3p) 0.00453 0.85331 246 C 23 dxy Ryd( 3d) 0.00059 1.86533 247 C 23 dxz Ryd( 3d) 0.00055 1.90414 248 C 23 dyz Ryd( 3d) 0.00076 1.96207 249 C 23 dx2y2 Ryd( 3d) 0.00079 1.90158 250 C 23 dz2 Ryd( 3d) 0.00052 1.88737 251 C 24 S Cor( 1S) 1.99927 -10.17478 252 C 24 S Val( 2S) 1.03126 -0.23763 253 C 24 S Ryd( 3S) 0.00075 1.44401 254 C 24 px Val( 2p) 1.19324 -0.09574 255 C 24 px Ryd( 3p) 0.00543 0.82579 256 C 24 py Val( 2p) 1.05907 -0.07837 257 C 24 py Ryd( 3p) 0.00151 0.64726 258 C 24 pz Val( 2p) 1.15303 -0.08774 259 C 24 pz Ryd( 3p) 0.00215 0.71253 260 C 24 dxy Ryd( 3d) 0.00045 1.78159 261 C 24 dxz Ryd( 3d) 0.00036 1.81023 262 C 24 dyz Ryd( 3d) 0.00091 1.94708 263 C 24 dx2y2 Ryd( 3d) 0.00087 2.04089 264 C 24 dz2 Ryd( 3d) 0.00075 1.96287 265 H 25 S Val( 1S) 0.73814 0.12215 266 H 25 S Ryd( 2S) 0.00242 0.47428 267 H 25 px Ryd( 2p) 0.00019 1.87814 268 H 25 py Ryd( 2p) 0.00074 2.25733 269 H 25 pz Ryd( 2p) 0.00019 1.83445 270 H 26 S Val( 1S) 0.77073 0.09989 271 H 26 S Ryd( 2S) 0.00224 0.46590 272 H 26 px Ryd( 2p) 0.00016 1.80353 273 H 26 py Ryd( 2p) 0.00029 1.93843 274 H 26 pz Ryd( 2p) 0.00068 2.19816 275 H 27 S Val( 1S) 0.78601 0.08953 276 H 27 S Ryd( 2S) 0.00272 0.53392 277 H 27 px Ryd( 2p) 0.00037 1.86691 278 H 27 py Ryd( 2p) 0.00016 1.83948 279 H 27 pz Ryd( 2p) 0.00071 2.22804 280 H 28 S Val( 1S) 0.76709 0.09337 281 H 28 S Ryd( 2S) 0.00213 0.46359 282 H 28 px Ryd( 2p) 0.00026 1.85742 283 H 28 py Ryd( 2p) 0.00032 1.96487 284 H 28 pz Ryd( 2p) 0.00056 2.11011 285 H 29 S Val( 1S) 0.72977 0.11255 286 H 29 S Ryd( 2S) 0.00277 0.55252 287 H 29 px Ryd( 2p) 0.00041 1.98173 288 H 29 py Ryd( 2p) 0.00041 2.02488 289 H 29 pz Ryd( 2p) 0.00048 2.01165 290 H 30 S Val( 1S) 0.77170 0.10484 291 H 30 S Ryd( 2S) 0.00141 0.43924 292 H 30 px Ryd( 2p) 0.00020 1.80568 293 H 30 py Ryd( 2p) 0.00065 2.18393 294 H 30 pz Ryd( 2p) 0.00031 1.89937 295 H 31 S Val( 1S) 0.76084 0.10920 296 H 31 S Ryd( 2S) 0.00191 0.46144 297 H 31 px Ryd( 2p) 0.00023 1.87286 298 H 31 py Ryd( 2p) 0.00072 2.22849 299 H 31 pz Ryd( 2p) 0.00019 1.83164 300 H 32 S Val( 1S) 0.76575 0.10456 301 H 32 S Ryd( 2S) 0.00241 0.46043 302 H 32 px Ryd( 2p) 0.00026 1.89495 303 H 32 py Ryd( 2p) 0.00022 1.87432 304 H 32 pz Ryd( 2p) 0.00064 2.15869 305 H 33 S Val( 1S) 0.75901 0.11019 306 H 33 S Ryd( 2S) 0.00188 0.45783 307 H 33 px Ryd( 2p) 0.00078 2.27881 308 H 33 py Ryd( 2p) 0.00014 1.81937 309 H 33 pz Ryd( 2p) 0.00021 1.83478 310 H 34 S Val( 1S) 0.76974 0.10400 311 H 34 S Ryd( 2S) 0.00242 0.50518 312 H 34 px Ryd( 2p) 0.00020 1.84462 313 H 34 py Ryd( 2p) 0.00026 1.89752 314 H 34 pz Ryd( 2p) 0.00067 2.18187 315 O 35 S Cor( 1S) 1.99971 -19.09730 316 O 35 S Val( 2S) 1.61521 -0.94705 317 O 35 S Ryd( 3S) 0.00129 2.15473 318 O 35 px Val( 2p) 1.74416 -0.38071 319 O 35 px Ryd( 3p) 0.00225 1.30580 320 O 35 py Val( 2p) 1.46514 -0.36632 321 O 35 py Ryd( 3p) 0.00056 1.51056 322 O 35 pz Val( 2p) 1.75203 -0.39657 323 O 35 pz Ryd( 3p) 0.00198 1.30067 324 O 35 dxy Ryd( 3d) 0.00051 2.96625 325 O 35 dxz Ryd( 3d) 0.00111 2.84978 326 O 35 dyz Ryd( 3d) 0.00126 3.11154 327 O 35 dx2y2 Ryd( 3d) 0.00054 3.02385 328 O 35 dz2 Ryd( 3d) 0.00111 2.88905 329 O 36 S Cor( 1S) 1.99975 -18.98711 330 O 36 S Val( 2S) 1.69158 -0.95548 331 O 36 S Ryd( 3S) 0.00086 2.19034 332 O 36 px Val( 2p) 1.50680 -0.31080 333 O 36 px Ryd( 3p) 0.00070 1.29745 334 O 36 py Val( 2p) 1.71648 -0.34366 335 O 36 py Ryd( 3p) 0.00147 1.20970 336 O 36 pz Val( 2p) 1.70993 -0.33462 337 O 36 pz Ryd( 3p) 0.00138 1.22297 338 O 36 dxy Ryd( 3d) 0.00092 3.05711 339 O 36 dxz Ryd( 3d) 0.00081 3.01668 340 O 36 dyz Ryd( 3d) 0.00111 3.07762 341 O 36 dx2y2 Ryd( 3d) 0.00127 2.94382 342 O 36 dz2 Ryd( 3d) 0.00122 2.94972 343 C 37 S Cor( 1S) 1.99927 -10.30844 344 C 37 S Val( 2S) 0.77262 -0.12135 345 C 37 S Ryd( 3S) 0.00861 0.97112 346 C 37 px Val( 2p) 0.83440 0.02075 347 C 37 px Ryd( 3p) 0.02093 0.73189 348 C 37 py Val( 2p) 0.70446 0.03851 349 C 37 py Ryd( 3p) 0.00951 0.71056 350 C 37 pz Val( 2p) 0.74863 -0.09342 351 C 37 pz Ryd( 3p) 0.00341 0.67368 352 C 37 dxy Ryd( 3d) 0.00421 2.07414 353 C 37 dxz Ryd( 3d) 0.00374 1.61358 354 C 37 dyz Ryd( 3d) 0.00369 1.56085 355 C 37 dx2y2 Ryd( 3d) 0.00541 2.07956 356 C 37 dz2 Ryd( 3d) 0.00070 1.91216 357 C 38 S Cor( 1S) 1.99919 -10.18249 358 C 38 S Val( 2S) 1.06581 -0.25935 359 C 38 S Ryd( 3S) 0.00078 1.49203 360 C 38 px Val( 2p) 1.12486 -0.10680 361 C 38 px Ryd( 3p) 0.00287 0.69472 362 C 38 py Val( 2p) 1.22236 -0.11065 363 C 38 py Ryd( 3p) 0.00406 0.87314 364 C 38 pz Val( 2p) 1.13661 -0.09703 365 C 38 pz Ryd( 3p) 0.00116 0.66042 366 C 38 dxy Ryd( 3d) 0.00074 1.87615 367 C 38 dxz Ryd( 3d) 0.00050 1.92819 368 C 38 dyz Ryd( 3d) 0.00065 1.80297 369 C 38 dx2y2 Ryd( 3d) 0.00048 1.97871 370 C 38 dz2 Ryd( 3d) 0.00060 1.90691 371 C 39 S Cor( 1S) 1.99917 -10.24027 372 C 39 S Val( 2S) 1.02792 -0.24910 373 C 39 S Ryd( 3S) 0.00178 1.35054 374 C 39 px Val( 2p) 0.81070 -0.04521 375 C 39 px Ryd( 3p) 0.00462 0.67371 376 C 39 py Val( 2p) 1.10907 -0.09333 377 C 39 py Ryd( 3p) 0.00561 0.90227 378 C 39 pz Val( 2p) 1.10207 -0.08726 379 C 39 pz Ryd( 3p) 0.00166 0.61954 380 C 39 dxy Ryd( 3d) 0.00151 1.86670 381 C 39 dxz Ryd( 3d) 0.00153 1.91974 382 C 39 dyz Ryd( 3d) 0.00095 1.79819 383 C 39 dx2y2 Ryd( 3d) 0.00152 1.93820 384 C 39 dz2 Ryd( 3d) 0.00108 1.88915 385 C 40 S Cor( 1S) 1.99929 -10.17922 386 C 40 S Val( 2S) 1.03521 -0.23952 387 C 40 S Ryd( 3S) 0.00067 1.43268 388 C 40 px Val( 2p) 1.17516 -0.08930 389 C 40 px Ryd( 3p) 0.00319 0.75181 390 C 40 py Val( 2p) 1.15647 -0.08833 391 C 40 py Ryd( 3p) 0.00387 0.72631 392 C 40 pz Val( 2p) 1.05949 -0.07691 393 C 40 pz Ryd( 3p) 0.00233 0.68804 394 C 40 dxy Ryd( 3d) 0.00036 1.77400 395 C 40 dxz Ryd( 3d) 0.00067 1.84042 396 C 40 dyz Ryd( 3d) 0.00079 1.98261 397 C 40 dx2y2 Ryd( 3d) 0.00075 2.05673 398 C 40 dz2 Ryd( 3d) 0.00077 1.85067 399 C 41 S Cor( 1S) 1.99926 -10.16551 400 C 41 S Val( 2S) 1.04214 -0.23619 401 C 41 S Ryd( 3S) 0.00089 1.44193 402 C 41 px Val( 2p) 1.20152 -0.08650 403 C 41 px Ryd( 3p) 0.00379 0.82846 404 C 41 py Val( 2p) 1.12817 -0.07754 405 C 41 py Ryd( 3p) 0.00266 0.67081 406 C 41 pz Val( 2p) 1.08838 -0.07854 407 C 41 pz Ryd( 3p) 0.00256 0.67358 408 C 41 dxy Ryd( 3d) 0.00054 1.89550 409 C 41 dxz Ryd( 3d) 0.00052 1.84018 410 C 41 dyz Ryd( 3d) 0.00073 1.96592 411 C 41 dx2y2 Ryd( 3d) 0.00063 1.98810 412 C 41 dz2 Ryd( 3d) 0.00079 1.91401 413 C 42 S Cor( 1S) 1.99926 -10.16436 414 C 42 S Val( 2S) 1.03134 -0.22752 415 C 42 S Ryd( 3S) 0.00079 1.47068 416 C 42 px Val( 2p) 1.22961 -0.08635 417 C 42 px Ryd( 3p) 0.00338 0.81703 418 C 42 py Val( 2p) 1.02171 -0.06359 419 C 42 py Ryd( 3p) 0.00186 0.65357 420 C 42 pz Val( 2p) 1.15906 -0.08132 421 C 42 pz Ryd( 3p) 0.00427 0.76412 422 C 42 dxy Ryd( 3d) 0.00055 1.80145 423 C 42 dxz Ryd( 3d) 0.00049 1.99755 424 C 42 dyz Ryd( 3d) 0.00067 1.87364 425 C 42 dx2y2 Ryd( 3d) 0.00104 2.03231 426 C 42 dz2 Ryd( 3d) 0.00057 1.90847 427 H 43 S Val( 1S) 0.73823 0.12144 428 H 43 S Ryd( 2S) 0.00235 0.45841 429 H 43 px Ryd( 2p) 0.00024 1.83096 430 H 43 py Ryd( 2p) 0.00074 2.26078 431 H 43 pz Ryd( 2p) 0.00013 1.83881 432 H 44 S Val( 1S) 0.77325 0.10065 433 H 44 S Ryd( 2S) 0.00231 0.46375 434 H 44 px Ryd( 2p) 0.00079 2.27917 435 H 44 py Ryd( 2p) 0.00017 1.85532 436 H 44 pz Ryd( 2p) 0.00017 1.81261 437 H 45 S Val( 1S) 0.80606 0.07203 438 H 45 S Ryd( 2S) 0.00264 0.49972 439 H 45 px Ryd( 2p) 0.00040 1.98391 440 H 45 py Ryd( 2p) 0.00029 1.90095 441 H 45 pz Ryd( 2p) 0.00052 2.00769 442 H 46 S Val( 1S) 0.77341 0.09737 443 H 46 S Ryd( 2S) 0.00221 0.47197 444 H 46 px Ryd( 2p) 0.00079 2.27211 445 H 46 py Ryd( 2p) 0.00018 1.88404 446 H 46 pz Ryd( 2p) 0.00017 1.80628 447 H 47 S Val( 1S) 0.75740 0.08856 448 H 47 S Ryd( 2S) 0.00166 0.49879 449 H 47 px Ryd( 2p) 0.00042 1.97128 450 H 47 py Ryd( 2p) 0.00026 1.88427 451 H 47 pz Ryd( 2p) 0.00054 2.08542 452 H 48 S Val( 1S) 0.77107 0.10854 453 H 48 S Ryd( 2S) 0.00160 0.45455 454 H 48 px Ryd( 2p) 0.00016 1.80933 455 H 48 py Ryd( 2p) 0.00080 2.25688 456 H 48 pz Ryd( 2p) 0.00020 1.82130 457 H 49 S Val( 1S) 0.76143 0.11228 458 H 49 S Ryd( 2S) 0.00202 0.46520 459 H 49 px Ryd( 2p) 0.00021 1.85538 460 H 49 py Ryd( 2p) 0.00062 2.15506 461 H 49 pz Ryd( 2p) 0.00030 1.93166 462 H 50 S Val( 1S) 0.74361 0.13916 463 H 50 S Ryd( 2S) 0.00286 0.54167 464 H 50 px Ryd( 2p) 0.00040 1.96799 465 H 50 py Ryd( 2p) 0.00042 2.05708 466 H 50 pz Ryd( 2p) 0.00035 1.98884 467 H 51 S Val( 1S) 0.75840 0.11902 468 H 51 S Ryd( 2S) 0.00180 0.46894 469 H 51 px Ryd( 2p) 0.00035 1.97257 470 H 51 py Ryd( 2p) 0.00014 1.82373 471 H 51 pz Ryd( 2p) 0.00064 2.17947 472 H 52 S Val( 1S) 0.75694 0.12996 473 H 52 S Ryd( 2S) 0.00416 0.59515 474 H 52 px Ryd( 2p) 0.00081 2.32368 475 H 52 py Ryd( 2p) 0.00011 1.80874 476 H 52 pz Ryd( 2p) 0.00023 1.88339 477 O 53 S Cor( 1S) 1.99972 -19.09589 478 O 53 S Val( 2S) 1.61582 -0.94331 479 O 53 S Ryd( 3S) 0.00136 2.14886 480 O 53 px Val( 2p) 1.64199 -0.37454 481 O 53 px Ryd( 3p) 0.00189 1.47849 482 O 53 py Val( 2p) 1.52438 -0.37681 483 O 53 py Ryd( 3p) 0.00096 1.44729 484 O 53 pz Val( 2p) 1.79867 -0.38153 485 O 53 pz Ryd( 3p) 0.00199 1.25225 486 O 53 dxy Ryd( 3d) 0.00093 3.05752 487 O 53 dxz Ryd( 3d) 0.00069 2.80148 488 O 53 dyz Ryd( 3d) 0.00069 2.84996 489 O 53 dx2y2 Ryd( 3d) 0.00150 3.19513 490 O 53 dz2 Ryd( 3d) 0.00067 2.93379 491 O 54 S Cor( 1S) 1.99975 -18.98117 492 O 54 S Val( 2S) 1.69181 -0.94849 493 O 54 S Ryd( 3S) 0.00096 2.13529 494 O 54 px Val( 2p) 1.66982 -0.36117 495 O 54 px Ryd( 3p) 0.00104 1.27908 496 O 54 py Val( 2p) 1.80112 -0.33008 497 O 54 py Ryd( 3p) 0.00210 1.26531 498 O 54 pz Val( 2p) 1.43894 -0.27301 499 O 54 pz Ryd( 3p) 0.00075 1.24098 500 O 54 dxy Ryd( 3d) 0.00144 3.22621 501 O 54 dxz Ryd( 3d) 0.00176 2.94739 502 O 54 dyz Ryd( 3d) 0.00039 2.79152 503 O 54 dx2y2 Ryd( 3d) 0.00150 3.18739 504 O 54 dz2 Ryd( 3d) 0.00035 2.93515 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 0.87429 1.99923 3.06575 0.06074 5.12571 C 2 -0.00308 1.99897 3.98391 0.02020 6.00308 C 3 0.87069 1.99924 3.07027 0.05980 5.12931 C 4 0.00030 1.99896 3.98010 0.02064 5.99970 O 5 -0.57845 1.99971 6.56657 0.01217 8.57845 O 6 -0.61012 1.99976 6.60029 0.01007 8.61012 O 7 -0.57535 1.99970 6.56332 0.01233 8.57535 O 8 -0.61155 1.99976 6.60181 0.00998 8.61155 C 9 -0.65573 1.99933 4.64511 0.01129 6.65573 H 10 0.24680 0.00000 0.74928 0.00392 0.75320 H 11 0.24036 0.00000 0.75658 0.00306 0.75964 H 12 0.22963 0.00000 0.76765 0.00272 0.77037 C 13 -0.65364 1.99934 4.64297 0.01132 6.65364 H 14 0.23420 0.00000 0.76184 0.00396 0.76580 H 15 0.24268 0.00000 0.75447 0.00285 0.75732 H 16 0.23209 0.00000 0.76514 0.00277 0.76791 H 17 0.24944 0.00000 0.74408 0.00648 0.75056 H 18 0.25479 0.00000 0.74000 0.00522 0.74521 C 19 0.88296 1.99926 3.05726 0.06052 5.11704 C 20 -0.56880 1.99917 4.55701 0.01263 6.56880 C 21 -0.07334 1.99916 4.05353 0.02065 6.07334 C 22 -0.44279 1.99929 4.42978 0.01372 6.44279 C 23 -0.46886 1.99926 4.45687 0.01273 6.46886 C 24 -0.44906 1.99927 4.43661 0.01318 6.44906 H 25 0.25833 0.00000 0.73814 0.00353 0.74167 H 26 0.22589 0.00000 0.77073 0.00337 0.77411 H 27 0.21003 0.00000 0.78601 0.00397 0.78997 H 28 0.22962 0.00000 0.76709 0.00328 0.77038 H 29 0.26616 0.00000 0.72977 0.00407 0.73384 H 30 0.22573 0.00000 0.77170 0.00257 0.77427 H 31 0.23610 0.00000 0.76084 0.00305 0.76390 H 32 0.23072 0.00000 0.76575 0.00353 0.76928 H 33 0.23799 0.00000 0.75901 0.00301 0.76201 H 34 0.22671 0.00000 0.76974 0.00355 0.77329 O 35 -0.58688 1.99971 6.57655 0.01062 8.58688 O 36 -0.63428 1.99975 6.62479 0.00974 8.63428 C 37 0.88041 1.99927 3.06011 0.06022 5.11959 C 38 -0.56066 1.99919 4.54964 0.01184 6.56066 C 39 -0.06919 1.99917 4.04976 0.02026 6.06919 C 40 -0.43903 1.99929 4.42634 0.01341 6.43903 C 41 -0.47258 1.99926 4.46020 0.01312 6.47258 C 42 -0.45459 1.99926 4.44171 0.01361 6.45459 H 43 0.25831 0.00000 0.73823 0.00346 0.74169 H 44 0.22332 0.00000 0.77325 0.00344 0.77668 H 45 0.19008 0.00000 0.80606 0.00386 0.80992 H 46 0.22324 0.00000 0.77341 0.00335 0.77676 H 47 0.23972 0.00000 0.75740 0.00288 0.76028 H 48 0.22617 0.00000 0.77107 0.00276 0.77383 H 49 0.23541 0.00000 0.76143 0.00315 0.76459 H 50 0.25236 0.00000 0.74361 0.00403 0.74764 H 51 0.23866 0.00000 0.75840 0.00294 0.76134 H 52 0.23774 0.00000 0.75694 0.00532 0.76226 O 53 -0.59124 1.99972 6.58085 0.01067 8.59124 O 54 -0.61172 1.99975 6.60169 0.01028 8.61172 ======================================================================= * Total * -0.00000 51.98377 147.38041 0.63582 200.00000 Natural Population -------------------------------------------------------- Core 51.98377 ( 99.9688% of 52) Valence 147.38041 ( 99.5814% of 148) Natural Minimal Basis 199.36418 ( 99.6821% of 200) Natural Rydberg Basis 0.63582 ( 0.3179% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.76)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)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( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.91)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.75) H 11 1S( 0.76) H 12 1S( 0.77) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.77) H 17 1S( 0.74)2S( 0.01) H 18 1S( 0.74) C 19 [core]2S( 0.78)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.06)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( 1.03)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( 0.74) H 26 1S( 0.77) H 27 1S( 0.79) H 28 1S( 0.77) H 29 1S( 0.73) H 30 1S( 0.77) H 31 1S( 0.76) H 32 1S( 0.77) H 33 1S( 0.76) H 34 1S( 0.77) O 35 [core]2S( 1.62)2p( 4.96) O 36 [core]2S( 1.69)2p( 4.93)3d( 0.01) C 37 [core]2S( 0.77)2p( 2.29)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( 0.81) H 46 1S( 0.77) H 47 1S( 0.76) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.74) H 51 1S( 0.76) H 52 1S( 0.76) O 53 [core]2S( 1.62)2p( 4.97) O 54 [core]2S( 1.69)2p( 4.91)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) 1.90 195.99926 4.00074 26 61 0 13 13 7 0.75 2(2) 1.90 196.15550 3.84450 26 62 0 12 15 8 0.15 3(3) 1.90 195.29388 4.70612 26 63 0 11 13 8 1.02 4(4) 1.90 195.89434 4.10566 26 62 0 12 14 8 0.15 5(5) 1.90 195.29388 4.70612 26 63 0 11 13 8 1.02 6(6) 1.90 195.89434 4.10566 26 62 0 12 14 8 0.15 7(7) 1.90 195.29388 4.70612 26 63 0 11 13 8 1.02 8(8) 1.90 195.89434 4.10566 26 62 0 12 14 8 0.15 9(9) 1.90 195.29388 4.70612 26 63 0 11 13 8 1.02 10(1) 1.80 196.79376 3.20624 26 59 0 15 3 7 0.15 11(2) 1.80 196.25032 3.74968 26 60 0 14 3 7 0.75 12(3) 1.80 196.29258 3.70742 26 60 0 14 3 8 0.15 13(4) 1.80 196.25032 3.74968 26 60 0 14 3 7 0.75 14(5) 1.80 196.29258 3.70742 26 60 0 14 3 8 0.15 15(6) 1.80 196.25032 3.74968 26 60 0 14 3 7 0.75 16(7) 1.80 196.29258 3.70742 26 60 0 14 3 8 0.15 17(8) 1.80 196.25032 3.74968 26 60 0 14 3 7 0.75 18(9) 1.80 196.29258 3.70742 26 60 0 14 3 8 0.15 19(1) 1.70 197.25979 2.74021 26 58 0 16 0 6 0.15 20(2) 1.70 197.25979 2.74021 26 58 0 16 0 6 0.15 21(1) 1.60 197.25979 2.74021 26 58 0 16 0 6 0.15 22(2) 1.60 197.25979 2.74021 26 58 0 16 0 6 0.15 23(1) 1.50 195.98808 4.01192 26 58 0 16 1 7 0.75 24(2) 1.50 197.25979 2.74021 26 58 0 16 0 6 0.15 25(3) 1.50 195.98808 4.01192 26 58 0 16 1 7 0.75 26(4) 1.50 197.25979 2.74021 26 58 0 16 0 6 0.15 27(1) 1.60 197.25979 2.74021 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 51.98377 ( 99.969% of 52) Valence Lewis 145.27601 ( 98.159% of 148) ================== ============================ Total Lewis 197.25979 ( 98.630% of 200) ----------------------------------------------------- Valence non-Lewis 2.27112 ( 1.136% of 200) Rydberg non-Lewis 0.46910 ( 0.235% of 200) ================== ============================ Total non-Lewis 2.74021 ( 1.370% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98352) BD ( 1) C 1 - C 4 ( 47.89%) 0.6920* C 1 s( 39.04%)p 1.56( 60.89%)d 0.00( 0.07%) 0.0001 0.6238 -0.0359 -0.2574 0.0099 -0.1742 -0.0113 0.7154 -0.0158 0.0022 -0.0134 -0.0022 0.0041 0.0211 ( 52.11%) 0.7219* C 4 s( 27.10%)p 2.69( 72.83%)d 0.00( 0.07%) 0.0001 0.5206 -0.0055 0.2118 0.0103 0.1812 -0.0139 -0.8064 -0.0003 0.0037 -0.0100 -0.0119 -0.0003 0.0201 2. (1.99223) BD ( 1) C 1 - O 7 ( 29.93%) 0.5471* C 1 s( 27.41%)p 2.64( 72.27%)d 0.01( 0.32%) 0.0001 -0.5234 -0.0119 0.1554 -0.0034 -0.7685 -0.0216 0.3242 0.0488 0.0179 -0.0099 0.0262 0.0389 0.0243 ( 70.07%) 0.8371* O 7 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.07%) 0.0001 -0.5802 -0.0031 -0.1779 -0.0032 0.7439 0.0085 -0.2782 0.0083 0.0055 -0.0041 0.0213 0.0154 0.0011 3. (1.99402) BD ( 1) C 1 - O 8 ( 33.02%) 0.5746* C 1 s( 33.35%)p 1.99( 66.47%)d 0.01( 0.18%) 0.0003 -0.5752 -0.0516 -0.4008 -0.0303 0.5171 0.0236 0.4827 0.0470 0.0231 0.0208 -0.0288 0.0015 0.0000 ( 66.98%) 0.8184* O 8 s( 44.40%)p 1.25( 55.51%)d 0.00( 0.09%) -0.0000 -0.6662 -0.0161 0.4308 0.0104 -0.4665 -0.0132 -0.3893 -0.0089 0.0177 0.0143 -0.0187 0.0016 0.0027 4. (1.98767) BD ( 2) C 1 - O 8 ( 30.26%) 0.5500* C 1 s( 0.03%)p99.99( 99.40%)d16.94( 0.57%) -0.0000 0.0123 -0.0135 0.8619 -0.0325 0.3262 -0.0157 0.3786 -0.0038 -0.0291 -0.0161 -0.0325 0.0505 -0.0308 ( 69.74%) 0.8351* O 8 s( 0.07%)p99.99( 99.78%)d 2.33( 0.15%) 0.0000 0.0255 0.0013 0.8227 0.0025 0.3542 0.0058 0.4421 0.0042 0.0135 0.0094 0.0190 -0.0254 0.0158 5. (1.98347) BD ( 1) C 2 - C 3 ( 52.10%) 0.7218* C 2 s( 27.08%)p 2.69( 72.85%)d 0.00( 0.07%) -0.0002 -0.5204 0.0058 0.6121 0.0055 0.3471 -0.0160 -0.4827 -0.0063 -0.0141 0.0169 0.0118 -0.0058 -0.0006 ( 47.90%) 0.6921* C 3 s( 38.99%)p 1.56( 60.95%)d 0.00( 0.07%) -0.0001 -0.6234 0.0358 -0.5436 0.0196 -0.2955 -0.0074 0.4755 -0.0120 -0.0103 0.0182 0.0057 -0.0134 -0.0016 6. (1.98046) BD ( 1) C 2 - O 7 ( 30.71%) 0.5541* C 2 s( 18.46%)p 4.40( 81.24%)d 0.02( 0.30%) -0.0002 0.4291 0.0225 0.2946 0.0126 -0.6472 0.0042 -0.5523 -0.0377 -0.0217 -0.0178 0.0406 -0.0234 -0.0019 ( 69.29%) 0.8324* O 7 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) -0.0002 0.5378 0.0004 -0.2622 0.0031 0.5676 0.0075 0.5648 -0.0094 -0.0068 -0.0115 0.0151 -0.0028 0.0166 7. (1.97898) BD ( 1) C 2 - C 13 ( 51.83%) 0.7199* C 2 s( 30.24%)p 2.31( 69.73%)d 0.00( 0.04%) -0.0001 0.5496 0.0168 -0.2636 0.0181 0.6414 -0.0096 -0.4648 -0.0025 -0.0085 0.0057 -0.0153 -0.0055 -0.0008 ( 48.17%) 0.6940* C 13 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) 0.0005 0.5312 0.0162 0.2650 0.0155 -0.6594 -0.0060 0.4602 0.0010 -0.0094 0.0064 -0.0161 -0.0090 -0.0010 8. (1.96061) BD ( 1) C 2 - H 18 ( 63.11%) 0.7944* C 2 s( 24.24%)p 3.12( 75.72%)d 0.00( 0.04%) -0.0002 0.4920 -0.0184 0.6837 0.0020 0.2167 0.0105 0.4924 -0.0140 0.0038 0.0161 0.0011 0.0091 0.0048 ( 36.89%) 0.6073* H 18 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0070 -0.0299 -0.0090 -0.0173 9. (1.99224) BD ( 1) C 3 - O 5 ( 29.94%) 0.5472* C 3 s( 27.42%)p 2.64( 72.26%)d 0.01( 0.32%) -0.0001 0.5235 0.0119 0.0651 -0.0322 -0.8052 -0.0324 0.2593 0.0269 -0.0149 0.0089 -0.0224 -0.0443 -0.0210 ( 70.06%) 0.8370* O 5 s( 33.65%)p 1.97( 66.28%)d 0.00( 0.07%) -0.0001 0.5801 0.0037 -0.0909 -0.0115 0.7796 0.0060 -0.2157 0.0023 0.0046 -0.0014 -0.0156 -0.0200 -0.0084 10. (1.99429) BD ( 1) C 3 - O 6 ( 33.04%) 0.5748* C 3 s( 32.78%)p 2.04( 67.03%)d 0.01( 0.19%) -0.0003 0.5703 0.0510 -0.7086 -0.0462 0.3698 0.0155 0.1668 0.0345 -0.0296 -0.0143 0.0105 0.0202 -0.0164 ( 66.96%) 0.8183* O 6 s( 43.35%)p 1.30( 56.56%)d 0.00( 0.09%) 0.0000 0.6582 0.0173 0.4929 0.0126 -0.4474 -0.0126 -0.3494 -0.0070 -0.0213 -0.0138 0.0131 0.0049 -0.0070 11. (1.98917) BD ( 2) C 3 - O 6 ( 30.47%) 0.5520* C 3 s( 0.60%)p99.99( 98.85%)d 0.93( 0.55%) -0.0000 0.0770 0.0052 0.4385 -0.0293 0.3502 -0.0008 0.8200 -0.0185 0.0009 -0.0328 0.0434 -0.0413 0.0296 ( 69.53%) 0.8339* O 6 s( 0.90%)p99.99( 98.95%)d 0.17( 0.15%) -0.0000 0.0949 0.0014 0.6209 0.0028 0.2483 0.0003 0.7364 0.0059 -0.0049 0.0148 -0.0184 0.0239 -0.0190 12. (1.98205) BD ( 1) C 4 - O 5 ( 30.45%) 0.5518* C 4 s( 18.50%)p 4.39( 81.20%)d 0.02( 0.30%) -0.0002 0.4295 0.0237 -0.7575 -0.0304 0.4523 -0.0102 0.1788 0.0245 -0.0437 -0.0126 0.0073 0.0173 -0.0243 ( 69.55%) 0.8340* O 5 s( 29.38%)p 2.40( 70.55%)d 0.00( 0.07%) -0.0002 0.5421 -0.0002 0.7301 -0.0054 -0.3699 -0.0084 -0.1881 0.0079 -0.0062 -0.0158 0.0017 0.0175 -0.0089 13. (1.97875) BD ( 1) C 4 - C 9 ( 52.10%) 0.7218* C 4 s( 30.52%)p 2.27( 69.44%)d 0.00( 0.04%) -0.0001 0.5522 0.0162 -0.1376 -0.0057 -0.8100 0.0144 0.1378 0.0127 0.0064 -0.0018 -0.0039 -0.0156 -0.0072 ( 47.90%) 0.6921* C 9 s( 27.95%)p 2.58( 72.00%)d 0.00( 0.05%) 0.0005 0.5284 0.0171 0.1224 -0.0011 0.8275 0.0133 -0.1410 0.0117 0.0058 -0.0014 -0.0054 -0.0177 -0.0101 14. (1.95900) BD ( 1) C 4 - H 17 ( 62.86%) 0.7928* C 4 s( 23.89%)p 3.18( 76.07%)d 0.00( 0.04%) -0.0003 0.4885 -0.0190 0.5985 -0.0073 0.3237 -0.0129 0.5453 0.0097 0.0135 0.0114 0.0075 0.0048 -0.0024 ( 37.14%) 0.6094* H 17 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0072 -0.0250 -0.0115 -0.0216 15. (1.98673) BD ( 1) C 9 - H 10 ( 62.55%) 0.7909* C 9 s( 24.60%)p 3.06( 75.38%)d 0.00( 0.02%) 0.0000 0.4959 -0.0059 -0.6095 0.0042 -0.3165 -0.0156 -0.5308 0.0117 0.0053 0.0123 0.0054 0.0059 0.0020 ( 37.45%) 0.6120* H 10 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0032 0.0224 0.0102 0.0212 16. (1.97902) BD ( 1) C 9 - H 11 ( 61.88%) 0.7866* C 9 s( 23.73%)p 3.21( 76.24%)d 0.00( 0.03%) -0.0000 0.4871 -0.0045 0.7409 -0.0094 -0.4426 -0.0149 -0.1314 0.0042 -0.0099 -0.0042 0.0013 0.0102 -0.0074 ( 38.12%) 0.6174* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 -0.0257 0.0163 0.0066 17. (1.98472) BD ( 1) C 9 - H 12 ( 61.47%) 0.7840* C 9 s( 23.72%)p 3.21( 76.25%)d 0.00( 0.03%) 0.0000 0.4870 -0.0030 -0.2532 0.0000 -0.1324 -0.0149 0.8250 -0.0083 -0.0010 -0.0071 -0.0013 0.0010 0.0150 ( 38.53%) 0.6207* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0011 0.0098 0.0052 -0.0286 18. (1.98699) BD ( 1) C 13 - H 14 ( 61.87%) 0.7865* C 13 s( 23.94%)p 3.18( 76.04%)d 0.00( 0.03%) -0.0000 -0.4892 0.0058 0.6404 -0.0038 0.2407 -0.0183 0.5403 0.0068 -0.0069 -0.0120 -0.0062 -0.0059 0.0001 ( 38.13%) 0.6175* H 14 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0026 -0.0223 -0.0092 -0.0191 19. (1.98003) BD ( 1) C 13 - H 15 ( 62.00%) 0.7874* C 13 s( 23.92%)p 3.18( 76.05%)d 0.00( 0.03%) 0.0000 0.4891 -0.0043 -0.3010 -0.0034 0.6338 0.0099 0.5177 -0.0150 -0.0053 -0.0060 0.0129 -0.0047 0.0039 ( 38.00%) 0.6164* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 0.0128 -0.0222 -0.0184 20. (1.98536) BD ( 1) C 13 - H 16 ( 61.61%) 0.7849* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) 0.0000 0.4888 -0.0026 0.6546 -0.0148 0.3231 0.0082 -0.4771 -0.0033 0.0071 -0.0120 -0.0037 0.0076 -0.0027 ( 38.39%) 0.6196* H 16 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0012 -0.0225 -0.0111 0.0177 21. (1.98695) BD ( 1) C 19 - C 20 ( 48.23%) 0.6945* C 19 s( 40.77%)p 1.45( 59.17%)d 0.00( 0.05%) 0.0001 0.6374 -0.0376 0.2704 -0.0242 0.1806 0.0241 -0.6962 0.0086 0.0039 -0.0131 -0.0047 0.0055 0.0171 ( 51.77%) 0.7195* C 20 s( 25.57%)p 2.91( 74.37%)d 0.00( 0.06%) 0.0002 0.5057 0.0042 -0.2392 -0.0173 -0.2061 0.0106 0.8022 0.0028 0.0042 -0.0100 -0.0100 0.0019 0.0182 22. (1.99288) BD ( 1) C 19 - O 35 ( 29.89%) 0.5467* C 19 s( 26.79%)p 2.72( 72.88%)d 0.01( 0.33%) -0.0001 0.5175 0.0128 0.1407 -0.0087 -0.7745 -0.0317 0.3256 0.0444 -0.0167 0.0116 -0.0296 -0.0381 -0.0232 ( 70.11%) 0.8373* O 35 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) -0.0001 0.5833 0.0023 -0.1370 -0.0041 0.7405 0.0074 -0.3033 0.0041 -0.0022 0.0018 -0.0211 -0.0158 -0.0011 23. (1.99439) BD ( 1) C 19 - O 36 ( 32.70%) 0.5718* C 19 s( 32.15%)p 2.10( 67.65%)d 0.01( 0.20%) -0.0002 0.5645 0.0525 -0.4922 -0.0234 0.4781 0.0311 0.4494 0.0465 -0.0252 -0.0241 0.0279 0.0039 -0.0011 ( 67.30%) 0.8204* O 36 s( 44.57%)p 1.24( 55.34%)d 0.00( 0.09%) 0.0000 0.6674 0.0161 0.3340 0.0084 -0.4972 -0.0124 -0.4408 -0.0103 -0.0156 -0.0131 0.0207 -0.0041 -0.0006 24. (1.98748) BD ( 2) C 19 - O 36 ( 29.89%) 0.5467* C 19 s( 0.17%)p99.99( 99.23%)d 3.39( 0.59%) 0.0000 0.0411 0.0080 0.8109 -0.0462 0.3636 -0.0061 0.4477 -0.0018 0.0268 0.0174 0.0368 -0.0501 0.0324 ( 70.11%) 0.8373* O 36 s( 0.21%)p99.99( 99.65%)d 0.70( 0.15%) -0.0000 0.0457 0.0006 0.8674 0.0023 0.2879 0.0044 0.4015 0.0034 -0.0150 -0.0110 -0.0162 0.0242 -0.0161 25. (1.97614) BD ( 1) C 20 - C 22 ( 50.93%) 0.7136* C 20 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) 0.0001 0.5332 0.0081 0.8339 0.0026 -0.0848 0.0176 -0.1092 -0.0213 -0.0062 -0.0005 -0.0004 0.0165 -0.0072 ( 49.07%) 0.7005* C 22 s( 26.80%)p 2.73( 73.15%)d 0.00( 0.05%) 0.0003 0.5176 0.0080 -0.8403 -0.0079 0.0485 0.0165 0.1492 -0.0206 -0.0016 -0.0074 -0.0009 0.0190 -0.0092 26. (1.97470) BD ( 1) C 20 - H 25 ( 62.87%) 0.7929* C 20 s( 23.25%)p 3.30( 76.72%)d 0.00( 0.02%) -0.0002 0.4822 -0.0009 -0.2460 -0.0057 0.8241 -0.0122 -0.1653 -0.0077 -0.0094 0.0018 -0.0022 -0.0101 -0.0070 ( 37.13%) 0.6093* H 25 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0109 -0.0295 0.0049 27. (1.96050) BD ( 1) C 20 - H 29 ( 63.15%) 0.7947* C 20 s( 22.65%)p 3.41( 77.32%)d 0.00( 0.03%) 0.0002 -0.4759 0.0073 0.4313 0.0094 0.5198 -0.0222 0.5624 0.0110 -0.0122 -0.0067 -0.0093 0.0024 0.0034 ( 36.85%) 0.6071* H 29 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0030 -0.0190 -0.0167 -0.0221 28. (1.98735) BD ( 1) C 21 - C 23 ( 49.67%) 0.7047* C 21 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.04%) 0.0002 0.5552 0.0030 0.8191 0.0087 0.1393 -0.0291 -0.0086 0.0022 0.0076 0.0002 0.0001 0.0165 -0.0105 ( 50.33%) 0.7095* C 23 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0002 0.5182 0.0105 -0.8470 -0.0056 -0.1079 -0.0210 0.0350 0.0068 0.0042 -0.0010 -0.0003 0.0182 -0.0122 29. (1.98593) BD ( 1) C 21 - H 27 ( 60.99%) 0.7810* C 21 s( 25.60%)p 2.90( 74.36%)d 0.00( 0.03%) 0.0000 -0.5057 0.0181 0.3582 0.0120 -0.0375 0.0318 0.7827 -0.0077 -0.0001 -0.0128 0.0040 -0.0023 -0.0128 ( 39.01%) 0.6246* H 27 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0041 -0.0160 -0.0016 -0.0285 30. (1.98230) BD ( 1) C 21 - H 30 ( 61.41%) 0.7836* C 21 s( 24.67%)p 3.05( 75.29%)d 0.00( 0.04%) -0.0001 0.4967 0.0033 -0.2035 -0.0157 -0.7540 0.0209 0.3771 -0.0075 0.0087 -0.0019 -0.0136 -0.0095 -0.0026 ( 38.59%) 0.6212* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0083 0.0279 -0.0127 31. (1.98789) BD ( 1) C 21 - O 35 ( 30.23%) 0.5498* C 21 s( 18.86%)p 4.29( 80.83%)d 0.02( 0.31%) -0.0000 -0.4335 -0.0257 0.3965 0.0279 -0.6379 0.0028 -0.4917 -0.0402 0.0313 0.0227 -0.0364 0.0168 0.0044 ( 69.77%) 0.8353* O 35 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.06%) 0.0002 -0.5479 -0.0015 -0.3678 0.0045 0.5654 0.0112 0.4939 -0.0104 0.0094 0.0157 -0.0137 0.0002 -0.0109 32. (1.98485) BD ( 1) C 22 - C 24 ( 50.21%) 0.7086* C 22 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0002 0.5303 0.0062 0.4091 0.0249 -0.4308 0.0122 0.6039 -0.0058 -0.0081 0.0110 -0.0136 -0.0002 0.0054 ( 49.79%) 0.7056* C 24 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) 0.0002 0.5252 0.0069 -0.4406 0.0216 0.4048 0.0205 -0.6039 -0.0091 -0.0082 0.0144 -0.0119 0.0015 0.0044 33. (1.98118) BD ( 1) C 22 - H 26 ( 61.48%) 0.7841* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) 0.0001 -0.4749 0.0074 -0.1319 -0.0072 0.3836 -0.0173 0.7805 0.0043 0.0025 0.0039 -0.0113 0.0036 -0.0123 ( 38.52%) 0.6206* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0055 -0.0122 -0.0282 34. (1.97874) BD ( 1) C 22 - H 31 ( 61.84%) 0.7864* C 22 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) -0.0001 0.4736 -0.0041 0.3285 0.0026 0.8148 -0.0112 -0.0569 -0.0129 0.0110 -0.0004 -0.0008 -0.0112 -0.0083 ( 38.16%) 0.6177* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0120 -0.0286 0.0032 35. (1.98219) BD ( 1) C 23 - C 24 ( 50.26%) 0.7090* C 23 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) 0.0003 0.5294 0.0066 0.2161 0.0248 0.8139 -0.0045 -0.0975 0.0078 0.0056 -0.0014 -0.0048 -0.0150 -0.0109 ( 49.74%) 0.7052* C 24 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.05%) 0.0003 0.5241 0.0070 -0.2306 0.0266 -0.8152 -0.0125 0.0779 0.0114 0.0107 0.0003 -0.0033 -0.0146 -0.0109 36. (1.97309) BD ( 1) C 23 - H 28 ( 61.49%) 0.7842* C 23 s( 22.30%)p 3.48( 77.67%)d 0.00( 0.03%) 0.0001 -0.4721 0.0085 -0.3213 -0.0105 0.4730 0.0078 0.6703 -0.0152 0.0046 0.0065 -0.0138 0.0038 -0.0073 ( 38.51%) 0.6206* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 0.0129 -0.0167 -0.0232 37. (1.97943) BD ( 1) C 23 - H 32 ( 61.69%) 0.7854* C 23 s( 22.76%)p 3.39( 77.21%)d 0.00( 0.03%) 0.0001 -0.4771 0.0052 -0.3625 -0.0045 0.3184 0.0059 -0.7341 0.0163 0.0049 -0.0096 0.0088 -0.0006 -0.0103 ( 38.31%) 0.6190* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0134 -0.0116 0.0257 38. (1.97703) BD ( 1) C 24 - H 33 ( 61.92%) 0.7869* C 24 s( 22.66%)p 3.41( 77.31%)d 0.00( 0.03%) -0.0001 0.4760 -0.0011 0.8587 -0.0097 0.0453 0.0073 -0.1826 0.0148 0.0014 -0.0060 0.0000 0.0146 -0.0073 ( 38.08%) 0.6171* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0305 -0.0023 0.0054 39. (1.97723) BD ( 1) C 24 - H 34 ( 61.53%) 0.7844* C 24 s( 22.18%)p 3.51( 77.79%)d 0.00( 0.04%) -0.0001 0.4708 -0.0106 -0.1183 0.0256 0.4103 0.0031 0.7713 0.0003 -0.0027 -0.0051 0.0134 -0.0020 0.0116 ( 38.47%) 0.6203* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0037 0.0021 -0.0142 -0.0278 40. (1.98657) BD ( 1) C 37 - C 38 ( 47.91%) 0.6921* C 37 s( 40.41%)p 1.47( 59.53%)d 0.00( 0.06%) 0.0001 0.6346 -0.0379 -0.6615 0.0277 -0.3954 -0.0193 0.0060 -0.0152 0.0166 -0.0009 -0.0006 0.0144 -0.0084 ( 52.09%) 0.7218* C 38 s( 25.70%)p 2.89( 74.25%)d 0.00( 0.06%) 0.0002 0.5069 0.0034 0.7320 0.0122 0.4539 -0.0108 0.0069 -0.0167 0.0199 -0.0002 -0.0001 0.0085 -0.0096 41. (1.99298) BD ( 1) C 37 - O 53 ( 29.80%) 0.5459* C 37 s( 26.75%)p 2.73( 72.92%)d 0.01( 0.33%) -0.0001 0.5171 0.0114 -0.0142 0.0325 0.8515 0.0425 0.0326 -0.0046 -0.0106 -0.0003 0.0045 -0.0515 -0.0225 ( 70.20%) 0.8379* O 53 s( 33.79%)p 1.96( 66.14%)d 0.00( 0.07%) -0.0001 0.5813 0.0022 0.0234 0.0089 -0.8124 -0.0059 -0.0250 -0.0013 0.0088 -0.0002 -0.0000 -0.0212 -0.0131 42. (1.99476) BD ( 1) C 37 - O 54 ( 32.76%) 0.5723* C 37 s( 32.51%)p 2.07( 67.29%)d 0.01( 0.20%) -0.0002 0.5676 0.0536 0.7453 0.0603 -0.3352 -0.0133 0.0361 -0.0029 -0.0291 0.0019 -0.0016 0.0284 -0.0186 ( 67.24%) 0.8200* O 54 s( 44.42%)p 1.25( 55.50%)d 0.00( 0.09%) 0.0000 0.6662 0.0175 -0.6580 -0.0148 0.3322 0.0093 0.1066 0.0024 -0.0212 -0.0046 0.0021 0.0154 -0.0125 43. (1.98967) BD ( 2) C 37 - O 54 ( 30.71%) 0.5542* C 37 s( 0.19%)p99.99( 99.23%)d 3.08( 0.58%) 0.0000 -0.0415 -0.0127 -0.0216 -0.0059 -0.0133 0.0003 0.9951 -0.0371 -0.0013 0.0677 -0.0343 -0.0025 -0.0056 ( 69.29%) 0.8324* O 54 s( 0.25%)p99.99( 99.60%)d 0.61( 0.15%) 0.0000 -0.0496 -0.0011 0.0785 -0.0024 -0.0640 0.0010 0.9928 0.0073 0.0035 -0.0347 0.0164 -0.0015 0.0042 44. (1.97352) BD ( 1) C 38 - C 40 ( 51.28%) 0.7161* C 38 s( 28.11%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0001 0.5301 0.0068 -0.4137 -0.0145 0.0639 -0.0236 0.7366 -0.0032 -0.0012 -0.0110 0.0072 0.0036 0.0130 ( 48.72%) 0.6980* C 40 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0004 0.5145 0.0085 0.4287 -0.0096 -0.0303 -0.0233 -0.7411 -0.0118 0.0010 -0.0175 0.0011 0.0049 0.0138 45. (1.97573) BD ( 1) C 38 - H 43 ( 62.89%) 0.7930* C 38 s( 23.54%)p 3.25( 76.44%)d 0.00( 0.02%) 0.0002 -0.4852 -0.0000 -0.1848 0.0081 0.8368 -0.0097 0.1727 0.0096 0.0077 0.0013 -0.0064 0.0102 0.0063 ( 37.11%) 0.6092* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0087 -0.0299 -0.0072 46. (1.96787) BD ( 1) C 38 - H 47 ( 61.87%) 0.7866* C 38 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) 0.0002 -0.4749 0.0064 0.5077 0.0011 -0.2978 0.0252 0.6534 0.0112 0.0061 -0.0096 0.0119 -0.0002 -0.0056 ( 38.13%) 0.6175* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0188 0.0072 -0.0245 47. (1.98748) BD ( 1) C 39 - C 41 ( 50.21%) 0.7086* C 39 s( 31.11%)p 2.21( 68.85%)d 0.00( 0.04%) 0.0002 0.5578 0.0011 -0.2757 -0.0110 -0.0909 0.0282 0.7767 0.0012 0.0016 -0.0106 -0.0051 0.0014 0.0163 ( 49.79%) 0.7056* C 41 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0002 0.5137 0.0115 0.3185 0.0004 0.0545 0.0208 -0.7941 -0.0093 -0.0004 -0.0134 -0.0018 0.0015 0.0183 48. (1.98656) BD ( 1) C 39 - H 45 ( 60.04%) 0.7748* C 39 s( 24.99%)p 3.00( 74.97%)d 0.00( 0.04%) 0.0000 -0.4996 0.0175 0.5414 -0.0007 0.3276 -0.0293 0.5901 0.0131 -0.0093 -0.0143 -0.0087 -0.0016 -0.0045 ( 39.96%) 0.6322* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0044 -0.0205 -0.0092 -0.0219 49. (1.98249) BD ( 1) C 39 - H 48 ( 61.45%) 0.7839* C 39 s( 24.81%)p 3.03( 75.15%)d 0.00( 0.04%) -0.0001 0.4981 0.0033 0.1750 0.0061 0.8253 -0.0224 -0.1980 -0.0114 0.0088 -0.0004 -0.0083 -0.0139 -0.0056 ( 38.55%) 0.6209* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0063 -0.0305 0.0069 50. (1.98842) BD ( 1) C 39 - O 53 ( 30.31%) 0.5505* C 39 s( 19.06%)p 4.23( 80.63%)d 0.02( 0.31%) 0.0000 0.4357 0.0266 0.7713 0.0457 -0.4479 0.0137 -0.0909 -0.0148 -0.0419 -0.0095 0.0059 0.0211 -0.0277 ( 69.69%) 0.8348* O 53 s( 30.27%)p 2.30( 69.67%)d 0.00( 0.06%) -0.0002 0.5502 0.0014 -0.7428 0.0071 0.3691 0.0147 0.0918 -0.0022 -0.0061 -0.0052 0.0006 0.0199 -0.0134 51. (1.98510) BD ( 1) C 40 - C 42 ( 50.57%) 0.7111* C 40 s( 28.39%)p 2.52( 71.57%)d 0.00( 0.04%) 0.0002 0.5328 0.0052 0.2191 -0.0106 0.6683 -0.0122 0.4693 0.0224 0.0084 0.0040 0.0145 -0.0099 -0.0013 ( 49.43%) 0.7030* C 42 s( 27.37%)p 2.65( 72.58%)d 0.00( 0.05%) 0.0002 0.5232 0.0079 -0.2246 -0.0106 -0.6445 -0.0222 -0.5089 0.0203 0.0071 0.0060 0.0163 -0.0096 0.0025 52. (1.98119) BD ( 1) C 40 - H 44 ( 61.36%) 0.7833* C 40 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) 0.0001 -0.4753 0.0065 0.8626 -0.0007 -0.0229 0.0156 0.1699 -0.0098 0.0006 -0.0068 -0.0001 -0.0142 0.0083 ( 38.64%) 0.6216* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0308 -0.0005 -0.0047 53. (1.97881) BD ( 1) C 40 - H 49 ( 61.83%) 0.7863* C 40 s( 22.46%)p 3.45( 77.51%)d 0.00( 0.03%) 0.0001 -0.4739 0.0045 -0.1530 0.0164 0.7423 -0.0043 -0.4477 0.0024 0.0050 -0.0035 0.0134 0.0098 0.0023 ( 38.17%) 0.6178* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0044 -0.0264 0.0159 54. (1.98200) BD ( 1) C 41 - C 42 ( 50.22%) 0.7087* C 41 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0003 0.5286 0.0062 0.1012 -0.0053 -0.7752 0.0085 0.3292 0.0240 -0.0047 -0.0005 -0.0097 -0.0154 -0.0067 ( 49.78%) 0.7055* C 42 s( 27.43%)p 2.64( 72.53%)d 0.00( 0.05%) 0.0003 0.5237 0.0069 -0.1248 -0.0049 0.7580 0.0178 -0.3663 0.0255 -0.0047 0.0028 -0.0144 -0.0144 -0.0025 55. (1.97310) BD ( 1) C 41 - H 46 ( 61.18%) 0.7822* C 41 s( 22.24%)p 3.50( 77.73%)d 0.00( 0.03%) 0.0001 -0.4715 0.0086 0.8583 -0.0063 -0.1988 -0.0134 0.0258 -0.0138 0.0070 -0.0044 0.0015 -0.0139 0.0084 ( 38.82%) 0.6230* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0302 0.0074 0.0012 56. (1.97770) BD ( 1) C 41 - H 50 ( 62.79%) 0.7924* C 41 s( 23.38%)p 3.28( 76.59%)d 0.00( 0.03%) -0.0001 0.4835 -0.0055 0.3882 -0.0173 0.5964 -0.0020 0.5091 -0.0025 0.0092 0.0075 0.0116 -0.0028 -0.0009 ( 37.21%) 0.6100* H 50 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0038 -0.0163 -0.0213 -0.0189 57. (1.97592) BD ( 1) C 42 - H 51 ( 61.92%) 0.7869* C 42 s( 22.51%)p 3.44( 77.46%)d 0.00( 0.03%) -0.0001 0.4744 -0.0007 -0.4640 0.0187 -0.0431 -0.0007 0.7464 -0.0030 0.0010 -0.0134 -0.0012 0.0045 0.0099 ( 38.08%) 0.6171* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0148 0.0014 -0.0272 58. (1.97591) BD ( 1) C 42 - H 52 ( 62.18%) 0.7885* C 42 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) -0.0001 0.4751 -0.0114 0.8471 -0.0099 -0.0829 0.0010 0.2203 0.0253 -0.0035 0.0056 -0.0005 0.0158 -0.0073 ( 37.82%) 0.6150* H 52 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0050 -0.0305 0.0008 -0.0106 59. (1.99923) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 60. (1.99897) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0003 0.0000 0.0001 -0.0000 -0.0001 -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 0.0002 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 0.0002 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 63. (1.99971) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0001 -0.0000 -0.0000 -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 0.0003 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 65. (1.99970) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 66. (1.99976) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0002 -0.0000 -0.0003 0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 67. (1.99933) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0004 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.99934) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0001 -0.0000 0.0003 0.0000 -0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 69. (1.99927) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 70. (1.99917) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0001 -0.0000 0.0001 -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 -0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 72. (1.99929) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0001 -0.0000 -0.0003 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 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 74. (1.99927) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0002 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 75. (1.99971) 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. (1.99975) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0001 0.0000 0.0003 -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 0.0002 0.0000 0.0000 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 -0.0002 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 79. (1.99917) 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 -0.0003 0.0000 -0.0002 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 81. (1.99926) CR ( 1) C 41 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0002 0.0000 0.0002 -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 0.0001 0.0000 -0.0001 0.0000 0.0003 -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 0.0001 0.0000 0.0000 -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 0.0002 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 85. (1.95549) LP ( 1) O 5 s( 36.70%)p 1.72( 63.26%)d 0.00( 0.04%) -0.0002 0.6058 0.0017 -0.5328 0.0025 -0.3899 0.0018 0.4434 -0.0012 -0.0138 0.0120 0.0091 -0.0036 0.0003 86. (1.79851) LP ( 2) O 5 s( 0.24%)p99.99( 99.69%)d 0.29( 0.07%) 0.0001 0.0488 -0.0025 -0.4170 -0.0022 -0.3199 0.0016 -0.8490 -0.0001 -0.0128 -0.0072 -0.0109 0.0001 0.0188 87. (1.97326) LP ( 1) O 6 s( 55.74%)p 0.79( 44.24%)d 0.00( 0.02%) -0.0005 0.7465 -0.0101 -0.5187 0.0020 0.3518 -0.0026 0.2227 0.0002 0.0091 0.0065 -0.0030 -0.0027 0.0046 88. (1.84635) LP ( 2) O 6 s( 0.01%)p99.99( 99.89%)d 7.86( 0.09%) -0.0001 0.0110 -0.0000 0.3179 -0.0044 0.7831 -0.0078 -0.5335 0.0046 0.0133 -0.0164 0.0004 0.0204 0.0093 89. (1.95567) LP ( 1) O 7 s( 36.92%)p 1.71( 63.04%)d 0.00( 0.04%) -0.0002 0.6076 0.0017 0.1672 -0.0005 0.2373 -0.0017 -0.7390 0.0024 -0.0028 0.0047 0.0105 -0.0006 -0.0173 90. (1.80134) LP ( 2) O 7 s( 0.47%)p99.99( 99.46%)d 0.15( 0.07%) 0.0001 0.0683 -0.0030 -0.9332 0.0011 -0.2589 -0.0020 -0.2381 -0.0030 0.0109 -0.0218 -0.0023 -0.0025 -0.0091 91. (1.97264) LP ( 1) O 8 s( 55.53%)p 0.80( 44.46%)d 0.00( 0.02%) -0.0005 0.7451 -0.0095 0.3583 -0.0027 -0.4216 0.0019 -0.3720 -0.0006 0.0078 0.0068 -0.0072 0.0027 -0.0000 92. (1.84534) LP ( 2) O 8 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) -0.0001 0.0087 0.0001 -0.0877 0.0010 -0.6913 0.0070 0.7165 -0.0070 0.0090 -0.0131 0.0021 0.0147 0.0218 93. (1.95852) LP ( 1) O 35 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0002 0.5990 0.0015 -0.2385 0.0017 -0.2154 0.0006 0.7332 -0.0018 -0.0040 0.0085 0.0092 -0.0010 -0.0152 94. (1.79840) LP ( 2) O 35 s( 0.06%)p99.99( 99.88%)d 1.13( 0.06%) 0.0000 0.0238 -0.0030 0.8879 -0.0025 0.2908 0.0015 0.3548 0.0019 0.0115 -0.0181 -0.0021 0.0007 -0.0137 95. (1.96888) LP ( 1) O 36 s( 55.20%)p 0.81( 44.78%)d 0.00( 0.02%) -0.0005 0.7429 -0.0096 -0.3555 0.0022 0.4160 -0.0020 0.3852 0.0012 0.0074 0.0069 -0.0070 0.0026 -0.0005 96. (1.85649) LP ( 2) O 36 s( 0.02%)p99.99( 99.89%)d 4.39( 0.09%) -0.0001 0.0142 0.0012 0.0913 -0.0008 0.7040 -0.0072 -0.7035 0.0054 0.0086 -0.0125 0.0013 0.0146 0.0210 97. (1.95600) LP ( 1) O 53 s( 35.86%)p 1.79( 64.10%)d 0.00( 0.04%) -0.0001 0.5988 0.0015 0.6630 -0.0024 0.4482 -0.0019 -0.0243 0.0004 -0.0169 0.0013 0.0015 -0.0059 0.0084 98. (1.80362) LP ( 2) O 53 s( 0.05%)p99.99( 99.89%)d 1.35( 0.06%) 0.0000 0.0215 0.0029 -0.0853 -0.0004 0.0435 0.0022 -0.9948 0.0010 0.0004 0.0172 0.0182 0.0021 -0.0018 99. (1.96915) LP ( 1) O 54 s( 55.34%)p 0.81( 44.64%)d 0.00( 0.02%) -0.0005 0.7438 -0.0105 0.6005 -0.0012 -0.2916 0.0028 -0.0291 -0.0010 0.0083 0.0013 -0.0007 -0.0059 0.0075 100. (1.85101) LP ( 2) O 54 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0087 0.0010 -0.4461 0.0054 -0.8941 0.0086 -0.0219 -0.0000 0.0183 -0.0003 -0.0018 0.0240 -0.0005 101. (0.02094) RY*( 1) C 1 s( 19.48%)p 4.12( 80.31%)d 0.01( 0.21%) -0.0000 -0.0599 0.4373 -0.0150 0.4622 0.0215 -0.4630 0.0478 -0.6100 0.0069 0.0371 -0.0204 -0.0075 -0.0131 102. (0.01229) RY*( 2) C 1 s( 0.09%)p99.99( 58.27%)d99.99( 41.64%) 0.0000 0.0296 -0.0030 -0.0133 0.0184 0.0451 -0.6140 -0.0397 0.4491 0.2084 -0.2352 -0.0303 0.3658 0.4277 103. (0.00682) RY*( 3) C 1 s( 0.78%)p 3.47( 2.70%)d99.99( 96.52%) 0.0000 0.0013 0.0883 0.0605 0.0722 0.0293 0.1286 0.0255 0.0100 0.6594 -0.1119 0.3930 -0.5358 0.2762 104. (0.00426) RY*( 4) C 1 s( 15.90%)p 4.20( 66.76%)d 1.09( 17.34%) -0.0000 0.0046 0.3987 -0.0278 -0.7523 -0.0201 -0.3144 0.0132 -0.0382 0.0932 -0.1153 -0.1058 -0.2130 -0.3080 105. (0.00400) RY*( 5) C 1 s( 8.55%)p 4.16( 35.56%)d 6.53( 55.89%) 0.0000 -0.0113 0.2922 -0.0230 -0.2733 0.0178 0.4028 0.0042 -0.3432 -0.0194 -0.3306 0.2442 0.5100 0.3598 106. (0.00274) RY*( 6) C 1 s( 28.09%)p 1.03( 28.91%)d 1.53( 43.00%) -0.0000 0.0100 0.5299 -0.0089 0.2159 0.0301 0.0577 0.0398 0.4864 -0.3415 -0.0115 0.5125 -0.0155 -0.2242 107. (0.00100) RY*( 7) C 1 s( 26.97%)p 0.62( 16.82%)d 2.08( 56.21%) -0.0000 0.0149 0.5191 0.0149 0.1011 -0.0178 0.3144 0.0175 0.2415 0.1214 0.2466 -0.6397 -0.0496 0.2735 108. (0.00056) RY*( 8) C 1 s( 0.03%)p99.99( 11.29%)d99.99( 88.68%) -0.0000 0.0015 0.0182 -0.0184 0.2795 -0.0086 0.1654 -0.0068 0.0833 0.3553 -0.6088 -0.2433 0.1841 -0.5449 109. (0.00007) RY*( 9) C 1 s( 0.26%)p 1.31( 0.34%)d99.99( 99.40%) 110. (0.00444) RY*( 1) C 2 s( 7.06%)p11.24( 79.39%)d 1.92( 13.55%) -0.0000 -0.0133 0.2654 -0.0121 0.5479 -0.0027 -0.5383 0.0381 -0.4497 0.0302 0.1811 -0.0394 -0.2610 -0.1793 111. (0.00284) RY*( 2) C 2 s( 3.64%)p25.35( 92.34%)d 1.10( 4.02%) 0.0000 0.0195 0.1898 0.0210 0.0406 -0.0188 -0.5129 0.0045 0.8111 -0.1666 -0.0331 -0.0375 -0.0353 -0.0930 112. (0.00215) RY*( 3) C 2 s( 11.43%)p 2.97( 33.98%)d 4.78( 54.59%) -0.0000 -0.0139 0.3378 0.0075 0.3008 0.0183 0.4934 0.0232 0.0705 -0.3244 -0.4405 -0.0578 -0.1791 -0.4596 113. (0.00183) RY*( 4) C 2 s( 12.73%)p 4.34( 55.25%)d 2.51( 32.02%) -0.0000 0.0024 0.3568 -0.0044 -0.6393 0.0043 -0.2269 0.0138 -0.3035 -0.4061 0.0664 -0.0642 0.2319 -0.3049 114. (0.00121) RY*( 5) C 2 s( 6.04%)p 1.12( 6.74%)d14.44( 87.23%) 0.0000 -0.0041 0.2457 0.0154 0.2183 -0.0104 -0.0986 -0.0051 -0.0981 -0.0273 -0.4088 -0.4448 0.5460 0.4565 115. (0.00084) RY*( 6) C 2 s( 18.48%)p 0.54( 9.98%)d 3.87( 71.54%) 0.0000 0.0044 0.4298 0.0216 -0.2803 -0.0114 0.1202 -0.0120 0.0776 0.6157 0.0612 -0.4734 -0.3278 -0.0333 116. (0.00062) RY*( 7) C 2 s( 24.71%)p 0.07( 1.69%)d 2.98( 73.60%) -0.0000 -0.0077 0.4971 -0.0108 -0.1138 0.0322 -0.0107 0.0316 -0.0407 0.0553 -0.2314 0.6570 -0.2020 0.4550 117. (0.00021) RY*( 8) C 2 s( 13.44%)p 1.43( 19.16%)d 5.02( 67.40%) -0.0000 -0.0022 0.3665 -0.0077 0.2100 -0.0177 0.3568 0.0024 0.1407 -0.2359 0.7362 -0.0312 0.1841 0.2039 118. (0.00018) RY*( 9) C 2 s( 2.44%)p 0.80( 1.95%)d39.19( 95.61%) 0.0000 0.0038 0.1562 0.0011 0.1231 0.0017 0.0126 -0.0115 0.0635 0.5118 0.0204 0.3647 0.6032 -0.4437 119. (0.02093) RY*( 1) C 3 s( 21.13%)p 3.72( 78.60%)d 0.01( 0.26%) -0.0000 -0.0616 0.4555 0.0397 -0.7408 -0.0113 0.3363 -0.0339 0.3483 0.0150 0.0185 0.0105 -0.0442 0.0016 120. (0.01217) RY*( 2) C 3 s( 0.09%)p99.99( 55.07%)d99.99( 44.84%) 0.0000 0.0302 0.0058 -0.0113 0.1372 -0.0557 0.6617 0.0204 -0.3006 0.3733 -0.3303 0.0484 0.3805 0.2299 121. (0.00685) RY*( 3) C 3 s( 0.56%)p 3.91( 2.19%)d99.99( 97.24%) 0.0000 -0.0008 0.0749 0.0377 0.0461 0.0155 -0.0263 0.0574 0.1190 -0.1620 0.3053 -0.6677 0.6380 -0.0113 122. (0.00430) RY*( 4) C 3 s( 20.77%)p 3.28( 68.16%)d 0.53( 11.07%) -0.0000 0.0110 0.4556 0.0023 -0.1873 0.0010 -0.2335 -0.0349 -0.7686 -0.1861 -0.0335 -0.1537 -0.0916 0.2072 123. (0.00376) RY*( 5) C 3 s( 5.72%)p 5.70( 32.64%)d10.77( 61.63%) 0.0000 -0.0125 0.2389 0.0145 -0.0360 -0.0258 -0.5349 -0.0077 0.1950 0.0973 -0.3958 0.3866 0.5373 0.1095 124. (0.00263) RY*( 6) C 3 s( 23.32%)p 1.29( 30.10%)d 2.00( 46.58%) -0.0000 0.0091 0.4828 0.0475 0.4544 -0.0097 0.2977 -0.0071 0.0592 -0.5152 0.1150 0.3398 0.0750 -0.2571 125. (0.00091) RY*( 7) C 3 s( 26.67%)p 0.56( 14.89%)d 2.19( 58.44%) -0.0000 0.0129 0.5163 0.0108 0.3410 0.0279 -0.1278 0.0028 0.1241 0.6427 0.0381 -0.2529 -0.2390 -0.2208 126. (0.00037) RY*( 8) C 3 s( 1.70%)p11.13( 18.90%)d46.75( 79.40%) -0.0000 0.0029 0.1303 -0.0083 0.2584 -0.0004 0.0190 -0.0169 0.3486 -0.2028 -0.1845 -0.2044 -0.2594 0.7809 127. (0.00007) RY*( 9) C 3 s( 0.24%)p 1.50( 0.36%)d99.99( 99.41%) 128. (0.00463) RY*( 1) C 4 s( 5.71%)p14.75( 84.17%)d 1.78( 10.13%) -0.0000 -0.0162 0.2383 0.0331 -0.7707 0.0047 0.3773 -0.0232 0.3219 -0.0931 0.2067 -0.1057 -0.1557 -0.1204 129. (0.00304) RY*( 2) C 4 s( 4.53%)p19.91( 90.08%)d 1.19( 5.39%) 0.0000 0.0171 0.2120 0.0029 0.4409 0.0272 0.8088 0.0053 -0.2270 -0.1222 0.0381 -0.0084 -0.1748 -0.0831 130. (0.00226) RY*( 3) C 4 s( 3.29%)p18.72( 61.55%)d10.69( 35.16%) -0.0000 -0.0173 0.1805 0.0270 0.3396 -0.0048 -0.1532 0.0037 0.6899 -0.4840 -0.1865 -0.1305 -0.2509 0.0502 131. (0.00180) RY*( 4) C 4 s( 21.41%)p 1.23( 26.25%)d 2.45( 52.34%) -0.0000 -0.0006 0.4627 0.0204 -0.1698 0.0006 -0.2536 0.0020 -0.4111 -0.2307 -0.2415 0.4414 -0.4584 0.0832 132. (0.00117) RY*( 5) C 4 s( 5.07%)p 1.48( 7.50%)d17.23( 87.43%) 0.0000 -0.0029 0.2252 -0.0107 -0.0516 0.0159 0.1820 0.0148 0.1964 0.5635 -0.6270 -0.0738 0.0170 0.3973 133. (0.00085) RY*( 6) C 4 s( 18.67%)p 0.63( 11.85%)d 3.72( 69.48%) 0.0000 0.0040 0.4320 -0.0104 0.0877 0.0123 -0.2399 0.0170 -0.2296 0.1302 0.3336 -0.7096 -0.1456 0.2047 134. (0.00063) RY*( 7) C 4 s( 21.92%)p 0.06( 1.41%)d 3.50( 76.67%) -0.0000 -0.0075 0.4681 0.0414 -0.0406 -0.0188 -0.0237 -0.0050 -0.0991 -0.2811 -0.2499 -0.0755 0.7463 -0.2504 135. (0.00025) RY*( 8) C 4 s( 13.95%)p 0.98( 13.67%)d 5.19( 72.38%) -0.0000 -0.0040 0.3735 -0.0017 0.2172 0.0107 -0.1460 -0.0166 0.2603 0.5225 0.2371 0.2812 -0.0745 -0.5568 136. (0.00018) RY*( 9) C 4 s( 5.44%)p 0.73( 3.99%)d16.64( 90.57%) 0.0000 0.0027 0.2333 -0.0083 0.0846 -0.0036 0.0494 0.0005 0.1738 -0.0142 0.4892 0.4277 0.2960 0.6290 137. (0.00281) RY*( 1) O 5 s( 4.54%)p19.91( 90.34%)d 1.13( 5.13%) -0.0000 -0.0108 0.2127 -0.0065 -0.5748 -0.0014 -0.4358 0.0029 0.6189 -0.1723 0.0757 0.0271 -0.0932 -0.0801 138. (0.00253) RY*( 2) O 5 s( 15.43%)p 5.33( 82.17%)d 0.16( 2.40%) -0.0000 -0.0003 0.3928 0.0005 -0.1726 0.0003 -0.5436 -0.0003 -0.7046 -0.0750 -0.0834 0.0240 -0.1040 0.0064 139. (0.00127) RY*( 3) O 5 s( 66.67%)p 0.44( 29.59%)d 0.06( 3.74%) -0.0000 -0.0001 0.8165 -0.0009 0.4771 0.0049 0.1202 -0.0058 0.2319 -0.0865 0.0232 0.0637 0.1473 -0.0599 140. (0.00068) RY*( 4) O 5 s( 6.35%)p12.54( 79.62%)d 2.21( 14.02%) -0.0000 -0.0044 0.2520 -0.0011 -0.6092 0.0009 0.6230 0.0038 -0.1923 -0.1232 -0.1535 0.1749 0.2633 0.0400 141. (0.00016) RY*( 5) O 5 s( 0.11%)p17.02( 1.83%)d99.99( 98.06%) 0.0000 0.0012 0.0328 0.0008 0.0578 -0.0043 0.0510 -0.0005 0.1113 0.1904 -0.5377 0.5583 -0.5589 0.1764 142. (0.00006) RY*( 6) O 5 s( 2.79%)p 4.45( 12.40%)d30.44( 84.81%) 143. (0.00004) RY*( 7) O 5 s( 4.08%)p 0.71( 2.89%)d22.82( 93.03%) 144. (0.00002) RY*( 8) O 5 s( 0.01%)p50.02( 0.68%)d99.99( 99.30%) 145. (0.00001) RY*( 9) O 5 s( 0.06%)p11.83( 0.68%)d99.99( 99.26%) 146. (0.00198) RY*( 1) O 6 s( 0.82%)p99.99( 98.17%)d 1.23( 1.01%) -0.0000 0.0031 0.0906 0.0029 0.3503 0.0057 0.8126 -0.0029 -0.4456 0.0610 -0.0487 -0.0175 0.0509 0.0331 147. (0.00075) RY*( 2) O 6 s( 0.28%)p99.99( 98.32%)d 5.01( 1.40%) 0.0000 -0.0010 0.0528 -0.0045 0.5858 -0.0017 0.1727 -0.0078 0.7811 -0.0398 0.0607 -0.0890 0.0168 0.0223 148. (0.00044) RY*( 3) O 6 s( 95.29%)p 0.04( 3.97%)d 0.01( 0.73%) 0.0000 -0.0059 0.9762 -0.0143 0.0585 0.0116 -0.1737 0.0074 -0.0758 0.0266 0.0144 -0.0551 -0.0549 -0.0186 149. (0.00016) RY*( 4) O 6 s( 2.32%)p40.07( 92.79%)d 2.11( 4.89%) -0.0000 0.0153 0.1514 0.0075 -0.7184 -0.0115 0.5003 -0.0076 0.4018 0.1367 0.0500 -0.1541 -0.0058 0.0627 150. (0.00004) RY*( 5) O 6 s( 1.03%)p 3.05( 3.15%)d92.73( 95.82%) 151. (0.00001) RY*( 6) O 6 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 152. (0.00001) RY*( 7) O 6 s( 0.21%)p 6.06( 1.27%)d99.99( 98.52%) 153. (0.00001) RY*( 8) O 6 s( 0.00%)p 1.00( 1.63%)d60.22( 98.37%) 154. (0.00000) RY*( 9) O 6 s( 0.04%)p 8.03( 0.32%)d99.99( 99.64%) 155. (0.00288) RY*( 1) O 7 s( 0.84%)p99.99( 97.05%)d 2.52( 2.12%) 0.0000 0.0072 0.0913 -0.0021 -0.8394 0.0006 -0.1840 0.0053 0.4817 0.0070 -0.0799 -0.0742 0.0712 0.0645 156. (0.00278) RY*( 2) O 7 s( 17.48%)p 4.41( 77.15%)d 0.31( 5.37%) -0.0000 -0.0076 0.4181 0.0012 -0.4393 -0.0005 0.3179 -0.0035 -0.6910 -0.1349 -0.0367 0.0116 -0.0850 -0.1636 157. (0.00115) RY*( 3) O 7 s( 72.13%)p 0.32( 23.42%)d 0.06( 4.46%) 0.0000 -0.0002 0.8493 -0.0029 0.2767 -0.0071 0.1024 0.0018 0.3835 -0.0151 -0.0184 0.2069 0.0095 0.0328 158. (0.00063) RY*( 4) O 7 s( 2.72%)p30.38( 82.63%)d 5.38( 14.65%) -0.0000 -0.0046 0.1649 0.0038 0.0373 -0.0001 -0.8498 -0.0009 -0.3207 -0.1005 -0.1928 0.2439 0.1860 0.0713 159. (0.00016) RY*( 5) O 7 s( 0.21%)p 9.68( 2.06%)d99.99( 97.73%) -0.0000 0.0021 0.0461 -0.0033 0.1195 0.0072 0.0588 -0.0006 0.0530 -0.5684 -0.1766 -0.5378 0.5620 -0.1342 160. (0.00006) RY*( 6) O 7 s( 2.65%)p 4.98( 13.21%)d31.72( 84.14%) 161. (0.00004) RY*( 7) O 7 s( 3.91%)p 0.88( 3.42%)d23.72( 92.67%) 162. (0.00002) RY*( 8) O 7 s( 0.01%)p 1.00( 0.86%)d99.99( 99.13%) 163. (0.00001) RY*( 9) O 7 s( 0.08%)p 5.32( 0.43%)d99.99( 99.49%) 164. (0.00194) RY*( 1) O 8 s( 1.41%)p69.21( 97.50%)d 0.77( 1.09%) 0.0000 0.0028 0.1187 0.0003 0.0229 -0.0049 -0.6510 0.0045 0.7421 0.0434 -0.0405 -0.0203 0.0423 0.0718 165. (0.00075) RY*( 2) O 8 s( 0.70%)p99.99( 97.74%)d 2.24( 1.56%) -0.0000 0.0015 0.0834 -0.0066 0.8412 -0.0037 0.4078 -0.0049 0.3215 0.0827 -0.0050 0.0036 -0.0881 -0.0309 166. (0.00044) RY*( 3) O 8 s( 93.27%)p 0.06( 5.89%)d 0.01( 0.84%) 0.0000 -0.0061 0.9657 0.0085 -0.1801 -0.0124 0.1617 -0.0106 -0.0046 0.0222 0.0277 -0.0651 -0.0531 -0.0093 167. (0.00016) RY*( 4) O 8 s( 3.17%)p29.45( 93.27%)d 1.13( 3.56%) 0.0000 0.0150 0.1773 -0.0029 0.4888 0.0120 -0.5978 0.0091 -0.5798 0.1010 0.0280 -0.1529 0.0323 0.0155 168. (0.00004) RY*( 5) O 8 s( 1.26%)p 2.15( 2.71%)d76.20( 96.03%) 169. (0.00001) RY*( 6) O 8 s( 0.02%)p22.10( 0.49%)d99.99( 99.49%) 170. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 171. (0.00001) RY*( 8) O 8 s( 0.15%)p 9.05( 1.31%)d99.99( 98.54%) 172. (0.00001) RY*( 9) O 8 s( 0.03%)p20.26( 0.71%)d99.99( 99.26%) 173. (0.00413) RY*( 1) C 9 s( 3.06%)p30.30( 92.66%)d 1.40( 4.28%) -0.0000 0.0100 0.1746 0.0005 0.2056 0.0006 0.0289 -0.0162 -0.9398 -0.0336 -0.0554 -0.1795 0.0219 0.0770 174. (0.00291) RY*( 2) C 9 s( 1.73%)p54.16( 93.92%)d 2.51( 4.35%) 0.0000 0.0032 0.1317 -0.0123 -0.9047 -0.0072 0.3181 -0.0031 -0.1389 -0.1883 -0.0289 -0.0753 -0.0254 0.0300 175. (0.00066) RY*( 3) C 9 s( 26.73%)p 2.52( 67.27%)d 0.22( 6.00%) 0.0000 0.0098 0.5169 -0.0015 0.2921 -0.0282 0.7545 0.0091 0.1313 0.0228 0.0844 0.1966 0.0328 -0.1125 176. (0.00017) RY*( 4) C 9 s( 50.44%)p 0.62( 31.13%)d 0.37( 18.44%) 0.0000 -0.0107 0.7101 -0.0045 -0.0744 0.0071 -0.5501 0.0014 0.0555 -0.2606 -0.0072 0.2464 0.1989 -0.1269 177. (0.00011) RY*( 5) C 9 s( 0.91%)p 9.69( 8.81%)d99.32( 90.28%) -0.0000 -0.0003 0.0953 -0.0027 0.1550 0.0033 0.0841 -0.0093 0.2385 -0.4057 -0.3807 -0.5321 0.2978 0.4707 178. (0.00007) RY*( 6) C 9 s( 12.65%)p 0.23( 2.96%)d 6.67( 84.40%) 179. (0.00002) RY*( 7) C 9 s( 3.56%)p 0.41( 1.47%)d26.68( 94.97%) 180. (0.00002) RY*( 8) C 9 s( 0.90%)p 1.78( 1.60%)d99.99( 97.49%) 181. (0.00001) RY*( 9) C 9 s( 0.02%)p15.75( 0.33%)d99.99( 99.65%) 182. (0.00275) RY*( 1) H 10 s( 99.09%)p 0.01( 0.91%) 0.0062 0.9954 -0.0525 -0.0293 -0.0738 183. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0046 0.0022 -0.8072 0.3731 0.4574 184. (0.00015) RY*( 3) H 10 s( 0.23%)p99.99( 99.77%) -0.0131 0.0463 0.1466 -0.6230 0.7668 185. (0.00004) RY*( 4) H 10 s( 0.78%)p99.99( 99.22%) 186. (0.00189) RY*( 1) H 11 s( 98.49%)p 0.02( 1.51%) 0.0038 0.9924 0.0778 -0.0418 -0.0852 187. (0.00023) RY*( 2) H 11 s( 0.43%)p99.99( 99.57%) -0.0002 0.0653 0.2043 -0.0572 0.9750 188. (0.00015) RY*( 3) H 11 s( 0.07%)p99.99( 99.93%) -0.0048 0.0264 -0.6457 -0.7579 0.0891 189. (0.00005) RY*( 4) H 11 s( 1.10%)p89.57( 98.90%) 190. (0.00160) RY*( 1) H 12 s( 98.03%)p 0.02( 1.97%) 0.0050 0.9901 -0.0185 -0.0772 0.1159 191. (0.00020) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 0.0026 0.0192 -0.9641 0.1556 -0.2143 192. (0.00015) RY*( 3) H 12 s( 0.03%)p99.99( 99.97%) 0.0080 0.0169 0.0429 0.8895 0.4545 193. (0.00004) RY*( 4) H 12 s( 2.00%)p49.12( 98.00%) 194. (0.00430) RY*( 1) C 13 s( 2.95%)p31.43( 92.61%)d 1.51( 4.44%) -0.0000 0.0102 0.1714 -0.0154 -0.8035 -0.0067 -0.3084 0.0042 0.4302 0.1228 -0.1289 -0.0519 -0.0980 0.0205 195. (0.00286) RY*( 2) C 13 s( 1.78%)p52.86( 94.02%)d 2.36( 4.20%) 0.0000 0.0025 0.1333 -0.0055 -0.0163 -0.0009 -0.7159 -0.0117 -0.6537 0.0112 -0.1281 0.0485 -0.1135 -0.1011 196. (0.00065) RY*( 3) C 13 s( 27.87%)p 2.32( 64.68%)d 0.27( 7.44%) 0.0000 0.0101 0.5278 -0.0050 0.4715 0.0245 -0.4098 -0.0140 0.5057 -0.1419 0.1767 0.1235 0.0857 -0.0219 197. (0.00016) RY*( 4) C 13 s( 49.03%)p 0.67( 32.66%)d 0.37( 18.31%) -0.0000 -0.0109 0.7001 0.0050 -0.2194 -0.0081 0.4370 -0.0012 -0.2957 -0.1549 -0.0518 0.3952 0.0131 -0.0011 198. (0.00012) RY*( 5) C 13 s( 2.76%)p 3.34( 9.22%)d31.86( 88.02%) -0.0000 -0.0004 0.1662 -0.0087 0.2763 -0.0044 0.0849 0.0003 0.0924 0.4814 -0.7772 -0.0738 -0.1412 0.1379 199. (0.00007) RY*( 6) C 13 s( 11.37%)p 0.30( 3.44%)d 7.49( 85.19%) 200. (0.00001) RY*( 7) C 13 s( 0.54%)p 0.91( 0.49%)d99.99( 98.96%) 201. (0.00002) RY*( 8) C 13 s( 2.01%)p 0.85( 1.72%)d47.81( 96.27%) 202. (0.00001) RY*( 9) C 13 s( 1.69%)p 0.75( 1.27%)d57.39( 97.04%) 203. (0.00286) RY*( 1) H 14 s( 99.44%)p 0.01( 0.56%) 0.0046 0.9972 -0.0695 0.0090 -0.0269 204. (0.00020) RY*( 2) H 14 s( 0.07%)p99.99( 99.93%) 0.0027 0.0264 0.6224 -0.2909 -0.7261 205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0103 -0.0024 -0.2292 -0.9553 0.1862 206. (0.00005) RY*( 4) H 14 s( 0.58%)p99.99( 99.42%) 207. (0.00167) RY*( 1) H 15 s( 97.69%)p 0.02( 2.31%) 0.0045 0.9884 -0.1166 0.0346 0.0914 208. (0.00022) RY*( 2) H 15 s( 0.68%)p99.99( 99.32%) 0.0003 0.0825 0.8698 0.4853 0.0336 209. (0.00016) RY*( 3) H 15 s( 0.16%)p99.99( 99.84%) -0.0033 0.0393 -0.2172 0.4428 -0.8690 210. (0.00004) RY*( 4) H 15 s( 1.58%)p62.43( 98.42%) 211. (0.00166) RY*( 1) H 16 s( 98.27%)p 0.02( 1.73%) 0.0048 0.9913 0.0606 0.0934 -0.0703 212. (0.00020) RY*( 2) H 16 s( 0.03%)p99.99( 99.97%) 0.0024 0.0177 -0.1678 -0.6416 -0.7482 213. (0.00014) RY*( 3) H 16 s( 0.03%)p99.99( 99.97%) 0.0085 0.0153 0.8236 -0.5081 0.2514 214. (0.00004) RY*( 4) H 16 s( 1.77%)p55.64( 98.23%) 215. (0.00525) RY*( 1) H 17 s( 99.55%)p 0.00( 0.45%) 0.0081 0.9977 0.0321 0.0540 -0.0234 216. (0.00021) RY*( 2) H 17 s( 0.28%)p99.99( 99.72%) 0.0005 0.0525 -0.5285 -0.3154 0.7865 217. (0.00009) RY*( 3) H 17 s( 0.21%)p99.99( 99.79%) 218. (0.00005) RY*( 4) H 17 s( 0.09%)p99.99( 99.91%) 219. (0.00395) RY*( 1) H 18 s( 99.58%)p 0.00( 0.42%) 0.0080 0.9979 0.0296 -0.0466 0.0341 220. (0.00020) RY*( 2) H 18 s( 0.02%)p99.99( 99.98%) 0.0147 0.0030 0.7927 0.1369 -0.5939 221. (0.00012) RY*( 3) H 18 s( 0.45%)p99.99( 99.55%) -0.0187 0.0648 -0.5214 0.6526 -0.5456 222. (0.00003) RY*( 4) H 18 s( 0.07%)p99.99( 99.93%) 223. (0.02049) RY*( 1) C 19 s( 18.50%)p 4.39( 81.26%)d 0.01( 0.24%) -0.0000 -0.0646 0.4252 0.0122 -0.4491 -0.0241 0.3982 -0.0470 0.6703 0.0083 0.0335 -0.0021 -0.0334 -0.0112 224. (0.01312) RY*( 2) C 19 s( 0.38%)p99.99( 62.75%)d96.32( 36.86%) 0.0000 -0.0144 0.0602 -0.0031 0.0936 0.0574 -0.6773 -0.0426 0.3936 -0.2218 0.2224 0.0229 -0.3226 -0.4066 225. (0.00662) RY*( 3) C 19 s( 0.00%)p 1.00( 3.71%)d25.99( 96.29%) -0.0000 0.0022 0.0062 -0.0648 -0.1284 -0.0275 -0.1076 -0.0282 -0.0569 0.6087 -0.0517 0.4310 -0.5929 0.2292 226. (0.00382) RY*( 4) C 19 s( 1.19%)p27.35( 32.65%)d55.41( 66.15%) 0.0000 -0.0030 0.1092 0.0174 0.1320 -0.0160 -0.4450 -0.0005 0.3324 0.0941 -0.3586 0.2217 0.4947 0.4798 227. (0.00320) RY*( 5) C 19 s( 10.31%)p 6.95( 71.66%)d 1.75( 18.04%) 0.0000 0.0092 0.3209 0.0455 0.7808 0.0081 0.2867 -0.0065 0.1498 0.2003 -0.2386 0.0390 -0.0877 -0.2723 228. (0.00251) RY*( 6) C 19 s( 25.56%)p 0.63( 16.09%)d 2.28( 58.34%) -0.0000 0.0047 0.5056 0.0181 -0.1053 -0.0364 -0.0043 -0.0355 -0.3833 -0.3973 -0.0163 0.6352 0.0725 -0.1290 229. (0.00109) RY*( 7) C 19 s( 42.65%)p 0.32( 13.65%)d 1.02( 43.70%) -0.0000 0.0124 0.6530 -0.0049 0.0010 0.0196 -0.2319 -0.0241 -0.2858 0.0956 0.1229 -0.5565 -0.1261 0.2952 230. (0.00052) RY*( 8) C 19 s( 0.49%)p38.62( 18.77%)d99.99( 80.74%) 0.0000 -0.0038 0.0696 0.0130 -0.3626 0.0062 -0.1757 0.0059 -0.1585 0.2934 -0.6087 -0.1718 0.1417 -0.5488 231. (0.00007) RY*( 9) C 19 s( 1.03%)p 0.51( 0.52%)d95.78( 98.45%) 232. (0.00324) RY*( 1) C 20 s( 0.36%)p99.99( 93.50%)d17.15( 6.15%) 0.0000 -0.0105 0.0589 0.0036 -0.1977 0.0251 0.8248 -0.0032 0.4636 0.2311 0.0551 0.0065 0.0688 -0.0156 233. (0.00254) RY*( 2) C 20 s( 6.51%)p13.16( 85.72%)d 1.19( 7.77%) -0.0000 0.0229 0.2541 0.0085 -0.0514 -0.0151 -0.4458 -0.0101 0.8095 -0.1900 0.1937 0.0199 -0.0005 -0.0610 234. (0.00148) RY*( 3) C 20 s( 0.79%)p99.99( 87.76%)d14.56( 11.45%) 0.0000 -0.0137 0.0876 0.0085 -0.9233 -0.0001 -0.1181 -0.0114 -0.1047 -0.1162 -0.2853 0.0947 0.0226 0.1009 235. (0.00071) RY*( 4) C 20 s( 66.48%)p 0.10( 6.58%)d 0.41( 26.93%) 0.0000 -0.0024 0.8154 -0.0145 0.2309 0.0018 0.0533 -0.0050 -0.0972 0.0521 -0.4646 0.1561 0.1482 -0.0665 236. (0.00033) RY*( 5) C 20 s( 0.59%)p12.42( 7.35%)d99.99( 92.06%) -0.0000 -0.0003 0.0769 0.0013 -0.1564 -0.0004 -0.2179 0.0008 -0.0392 0.6332 0.0467 -0.5257 0.1399 -0.4708 237. (0.00013) RY*( 6) C 20 s( 2.72%)p 0.54( 1.48%)d35.18( 95.80%) 0.0000 0.0045 0.1650 0.0191 -0.0158 0.0026 -0.1173 -0.0058 0.0187 0.5285 0.0852 0.1175 -0.6548 0.4785 238. (0.00008) RY*( 7) C 20 s( 1.46%)p 3.31( 4.82%)d64.32( 93.73%) 239. (0.00004) RY*( 8) C 20 s( 18.19%)p 0.49( 8.84%)d 4.01( 72.97%) 240. (0.00004) RY*( 9) C 20 s( 2.98%)p 1.35( 4.02%)d31.18( 93.00%) 241. (0.00403) RY*( 1) C 21 s( 5.63%)p14.98( 84.37%)d 1.77( 10.00%) 0.0000 0.0231 0.2362 0.0081 -0.1523 0.0356 0.7677 -0.0288 -0.4785 0.1591 -0.0039 -0.0967 -0.2052 -0.1522 242. (0.00367) RY*( 2) C 21 s( 1.19%)p71.59( 85.15%)d11.49( 13.66%) 0.0000 -0.0214 0.1069 0.0306 -0.6060 -0.0189 0.1790 -0.0208 0.6712 0.0725 0.2654 0.0469 -0.2210 -0.0995 243. (0.00193) RY*( 3) C 21 s( 23.31%)p 0.35( 8.25%)d 2.94( 68.45%) 0.0000 -0.0129 0.4826 0.0039 -0.2663 -0.0218 -0.0967 -0.0229 -0.0343 -0.5752 -0.2926 -0.1784 0.3573 -0.3293 244. (0.00135) RY*( 4) C 21 s( 11.44%)p 6.70( 76.65%)d 1.04( 11.91%) 0.0000 0.0133 0.3380 -0.0138 0.6597 0.0011 0.3282 -0.0094 0.4726 0.0813 0.1296 -0.1789 0.2370 -0.0871 245. (0.00098) RY*( 5) C 21 s( 6.56%)p 0.87( 5.71%)d13.37( 87.73%) 0.0000 -0.0051 0.2561 0.0118 -0.1343 -0.0157 0.1410 -0.0185 0.1359 0.2466 -0.5717 0.3206 0.2257 0.5796 246. (0.00034) RY*( 6) C 21 s( 1.29%)p 7.95( 10.28%)d68.38( 88.43%) 0.0000 -0.0042 0.1136 0.0196 0.2889 -0.0311 0.0071 -0.0311 0.1303 -0.3446 -0.3355 0.3825 -0.6974 -0.1421 247. (0.00024) RY*( 7) C 21 s( 19.07%)p 0.24( 4.59%)d 4.00( 76.34%) -0.0000 0.0005 0.4367 0.0068 0.0242 -0.0100 -0.0690 0.0029 -0.2010 -0.3059 0.6101 0.2901 -0.0337 0.4607 248. (0.00004) RY*( 8) C 21 s( 28.87%)p 0.80( 23.10%)d 1.66( 48.03%) 249. (0.00002) RY*( 9) C 21 s( 2.68%)p 0.85( 2.29%)d35.43( 95.03%) 250. (0.00502) RY*( 1) C 22 s( 1.61%)p57.87( 93.36%)d 3.12( 5.03%) -0.0000 0.0096 0.1267 -0.0026 -0.1473 -0.0260 -0.8817 -0.0057 -0.3658 0.1331 0.0372 -0.0839 -0.0612 -0.1428 251. (0.00241) RY*( 2) C 22 s( 1.12%)p74.02( 82.57%)d14.63( 16.32%) -0.0000 0.0260 0.1024 -0.0112 -0.0971 -0.0022 -0.3338 0.0058 0.8395 0.1110 -0.3026 -0.0162 -0.1405 0.1983 252. (0.00113) RY*( 3) C 22 s( 6.15%)p11.18( 68.77%)d 4.08( 25.08%) 0.0000 -0.0058 0.2479 -0.0080 0.7974 0.0071 -0.1546 -0.0138 0.1661 -0.2088 0.0167 0.0308 0.2394 -0.3856 253. (0.00068) RY*( 4) C 22 s( 34.95%)p 0.47( 16.29%)d 1.40( 48.76%) 0.0000 0.0016 0.5912 0.0128 -0.3877 0.0029 0.1112 -0.0071 -0.0008 -0.6200 -0.1083 -0.1073 -0.1521 -0.2385 254. (0.00042) RY*( 5) C 22 s( 31.12%)p 0.09( 2.79%)d 2.12( 66.09%) 0.0000 0.0014 0.5579 0.0096 -0.1439 0.0064 0.0340 -0.0052 0.0764 0.2820 0.4481 0.1961 0.5129 0.2813 255. (0.00014) RY*( 6) C 22 s( 2.45%)p 4.68( 11.46%)d35.19( 86.10%) -0.0000 -0.0043 0.1564 -0.0261 0.3306 0.0110 -0.0485 -0.0056 -0.0454 -0.1721 0.4319 -0.2229 -0.5572 0.5335 256. (0.00002) RY*( 7) C 22 s( 0.10%)p16.04( 1.60%)d99.99( 98.30%) 257. (0.00002) RY*( 8) C 22 s( 17.57%)p 1.04( 18.25%)d 3.65( 64.17%) 258. (0.00002) RY*( 9) C 22 s( 5.01%)p 1.00( 4.99%)d17.95( 90.00%) 259. (0.00443) RY*( 1) C 23 s( 0.87%)p99.99( 91.81%)d 8.41( 7.32%) -0.0000 0.0102 0.0927 -0.0027 -0.1288 0.0047 0.0711 -0.0278 -0.9464 -0.0770 0.1469 -0.2001 0.0611 0.0433 260. (0.00202) RY*( 2) C 23 s( 2.79%)p29.30( 81.73%)d 5.55( 15.48%) -0.0000 0.0221 0.1655 -0.0001 -0.6663 0.0062 0.5898 -0.0000 0.1593 -0.3396 -0.0892 -0.0098 -0.1666 0.0609 261. (0.00118) RY*( 3) C 23 s( 18.19%)p 3.30( 59.98%)d 1.20( 21.83%) 0.0000 -0.0048 0.4265 0.0214 -0.4962 -0.0010 -0.5935 -0.0016 0.0296 0.2811 -0.2907 -0.2009 -0.0966 -0.0713 262. (0.00088) RY*( 4) C 23 s( 25.40%)p 1.39( 35.42%)d 1.54( 39.18%) 0.0000 0.0011 0.5040 0.0039 0.3562 -0.0164 0.4753 0.0005 0.0332 0.3517 -0.3257 -0.3141 0.2257 -0.1121 263. (0.00030) RY*( 5) C 23 s( 33.39%)p 0.00( 0.07%)d 1.99( 66.54%) 0.0000 -0.0017 0.5778 0.0083 0.0106 -0.0032 0.0154 0.0033 -0.0149 0.1006 0.4879 0.6302 0.0166 -0.1405 264. (0.00011) RY*( 6) C 23 s( 0.11%)p31.59( 3.51%)d99.99( 96.38%) -0.0000 0.0003 0.0333 0.0184 -0.1328 0.0186 -0.1262 -0.0002 0.0296 -0.2920 -0.1990 0.1828 0.8872 0.1354 265. (0.00008) RY*( 7) C 23 s( 9.90%)p 1.61( 15.97%)d 7.48( 74.12%) 266. (0.00002) RY*( 8) C 23 s( 7.93%)p 1.27( 10.08%)d10.33( 81.99%) 267. (0.00001) RY*( 9) C 23 s( 1.46%)p 1.05( 1.53%)d66.44( 97.01%) 268. (0.00458) RY*( 1) C 24 s( 3.45%)p26.26( 90.72%)d 1.69( 5.83%) -0.0000 0.0227 0.1845 -0.0311 -0.8490 0.0035 0.1081 0.0140 0.4166 0.0910 0.0061 -0.0892 0.1534 -0.1358 269. (0.00176) RY*( 2) C 24 s( 3.77%)p16.05( 60.48%)d 9.49( 35.75%) 0.0000 -0.0217 0.1929 0.0078 0.3802 0.0080 0.3225 0.0073 0.5967 -0.1845 -0.0718 -0.4823 -0.2595 -0.1355 270. (0.00100) RY*( 3) C 24 s( 1.63%)p48.36( 78.62%)d12.15( 19.75%) -0.0000 0.0006 0.1275 0.0041 -0.1184 -0.0125 0.7417 0.0111 -0.4710 -0.0265 -0.1068 0.1238 -0.2504 -0.3276 271. (0.00056) RY*( 4) C 24 s( 44.67%)p 0.33( 14.68%)d 0.91( 40.65%) 0.0000 0.0062 0.6683 0.0129 -0.0993 0.0069 -0.2073 0.0074 -0.3061 0.1897 -0.0301 -0.3279 -0.3311 0.3905 272. (0.00031) RY*( 5) C 24 s( 10.23%)p 1.80( 18.38%)d 6.98( 71.39%) 0.0000 0.0032 0.3199 0.0022 -0.0237 0.0164 -0.4219 -0.0048 0.0698 -0.4210 0.0876 0.3954 -0.3650 -0.4893 273. (0.00017) RY*( 6) C 24 s( 2.87%)p 1.90( 5.44%)d31.94( 91.69%) -0.0000 0.0008 0.1694 0.0048 -0.0565 -0.0241 0.1998 0.0129 -0.1026 -0.7179 0.4150 -0.0304 0.3240 0.3512 274. (0.00005) RY*( 7) C 24 s( 4.21%)p 3.02( 12.72%)d19.71( 83.07%) 275. (0.00002) RY*( 8) C 24 s( 0.01%)p 1.00( 1.06%)d93.66( 98.93%) 276. (0.00002) RY*( 9) C 24 s( 29.26%)p 0.61( 17.95%)d 1.80( 52.79%) 277. (0.00244) RY*( 1) H 25 s( 99.60%)p 0.00( 0.40%) 0.0040 0.9980 -0.0277 0.0537 -0.0191 278. (0.00019) RY*( 2) H 25 s( 0.00%)p 1.00(100.00%) 0.0056 -0.0021 -0.1888 0.2780 0.9418 279. (0.00012) RY*( 3) H 25 s( 0.01%)p 1.00( 99.99%) 0.0064 -0.0048 0.8475 0.5306 0.0132 280. (0.00004) RY*( 4) H 25 s( 0.49%)p99.99( 99.51%) 281. (0.00227) RY*( 1) H 26 s( 99.30%)p 0.01( 0.70%) 0.0056 0.9965 0.0204 -0.0602 -0.0547 282. (0.00017) RY*( 2) H 26 s( 0.15%)p99.99( 99.85%) -0.0053 0.0386 0.4529 0.8848 -0.1024 283. (0.00014) RY*( 3) H 26 s( 0.04%)p99.99( 99.96%) 0.0010 0.0207 -0.8450 0.3892 -0.3663 284. (0.00004) RY*( 4) H 26 s( 0.61%)p99.99( 99.39%) 285. (0.00275) RY*( 1) H 27 s( 99.27%)p 0.01( 0.73%) 0.0051 0.9963 0.0389 0.0496 -0.0576 286. (0.00020) RY*( 2) H 27 s( 0.68%)p99.99( 99.32%) -0.0044 0.0822 -0.4576 -0.7539 0.4641 287. (0.00015) RY*( 3) H 27 s( 0.03%)p99.99( 99.97%) 0.0164 0.0047 -0.8777 0.4666 -0.1081 288. (0.00002) RY*( 4) H 27 s( 0.13%)p99.99( 99.87%) 289. (0.00216) RY*( 1) H 28 s( 99.20%)p 0.01( 0.80%) 0.0054 0.9960 0.0272 -0.0575 -0.0626 290. (0.00019) RY*( 2) H 28 s( 0.02%)p99.99( 99.98%) -0.0055 0.0139 0.4947 -0.3774 0.7827 291. (0.00015) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) 0.0026 0.0069 0.7460 0.6463 -0.1601 292. (0.00004) RY*( 4) H 28 s( 0.87%)p99.99( 99.13%) 293. (0.00280) RY*( 1) H 29 s( 99.33%)p 0.01( 0.67%) 0.0050 0.9966 -0.0468 -0.0672 0.0020 294. (0.00020) RY*( 2) H 29 s( 0.14%)p99.99( 99.86%) -0.0008 0.0379 0.7769 0.0020 -0.6284 295. (0.00021) RY*( 3) H 29 s( 0.29%)p99.99( 99.71%) -0.0058 0.0540 -0.2136 0.9407 -0.2578 296. (0.00005) RY*( 4) H 29 s( 0.35%)p99.99( 99.65%) 297. (0.00142) RY*( 1) H 30 s( 99.34%)p 0.01( 0.66%) 0.0040 0.9967 -0.0693 -0.0280 0.0312 298. (0.00021) RY*( 2) H 30 s( 0.02%)p99.99( 99.98%) 0.0072 0.0140 0.5914 -0.0661 0.8035 299. (0.00011) RY*( 3) H 30 s( 0.58%)p99.99( 99.42%) -0.0142 0.0745 0.8027 0.0047 -0.5915 300. (0.00003) RY*( 4) H 30 s( 0.16%)p99.99( 99.84%) 301. (0.00193) RY*( 1) H 31 s( 99.06%)p 0.01( 0.94%) 0.0050 0.9953 0.0713 0.0654 0.0085 302. (0.00020) RY*( 2) H 31 s( 0.03%)p99.99( 99.97%) -0.0040 0.0167 0.1704 -0.3180 -0.9325 303. (0.00013) RY*( 3) H 31 s( 0.14%)p99.99( 99.86%) 0.0024 0.0372 -0.8615 0.4104 -0.2967 304. (0.00004) RY*( 4) H 31 s( 0.87%)p99.99( 99.13%) 305. (0.00243) RY*( 1) H 32 s( 99.39%)p 0.01( 0.61%) 0.0053 0.9970 0.0602 -0.0321 0.0374 306. (0.00019) RY*( 2) H 32 s( 0.04%)p99.99( 99.96%) 0.0066 0.0191 -0.5509 0.4069 0.7284 307. (0.00012) RY*( 3) H 32 s( 0.01%)p99.99( 99.99%) 0.0009 0.0111 -0.6030 -0.7976 -0.0108 308. (0.00004) RY*( 4) H 32 s( 0.65%)p99.99( 99.35%) 309. (0.00189) RY*( 1) H 33 s( 99.49%)p 0.01( 0.51%) 0.0045 0.9974 0.0702 -0.0060 -0.0132 310. (0.00019) RY*( 2) H 33 s( 0.03%)p99.99( 99.97%) -0.0048 0.0165 -0.0277 0.4105 0.9113 311. (0.00013) RY*( 3) H 33 s( 0.01%)p 1.00( 99.99%) 0.0004 0.0092 -0.1303 0.9024 -0.4106 312. (0.00004) RY*( 4) H 33 s( 0.57%)p99.99( 99.43%) 313. (0.00245) RY*( 1) H 34 s( 99.17%)p 0.01( 0.83%) 0.0057 0.9958 -0.0674 0.0214 0.0571 314. (0.00019) RY*( 2) H 34 s( 0.50%)p99.99( 99.50%) -0.0037 0.0707 0.9613 0.2024 -0.1733 315. (0.00012) RY*( 3) H 34 s( 0.01%)p 1.00( 99.99%) 0.0016 0.0069 0.2633 -0.8252 0.4997 316. (0.00004) RY*( 4) H 34 s( 0.42%)p99.99( 99.58%) 317. (0.00242) RY*( 1) O 35 s( 10.13%)p 8.69( 88.03%)d 0.18( 1.84%) -0.0000 0.0051 0.3183 0.0043 0.9019 0.0007 0.1414 -0.0045 -0.2162 -0.0221 -0.0685 -0.0200 0.1121 0.0158 318. (0.00195) RY*( 2) O 35 s( 5.71%)p15.07( 86.13%)d 1.43( 8.15%) -0.0000 -0.0097 0.2389 -0.0040 0.1619 0.0028 -0.1102 0.0028 0.9072 -0.1428 -0.0058 0.0369 -0.0838 -0.2296 319. (0.00122) RY*( 3) O 35 s( 76.58%)p 0.22( 16.83%)d 0.09( 6.58%) -0.0000 -0.0044 0.8751 0.0009 -0.3417 0.0059 -0.0708 0.0008 -0.2157 -0.0989 -0.0480 0.2201 -0.0683 -0.0256 320. (0.00033) RY*( 4) O 35 s( 0.03%)p99.99( 63.76%)d99.99( 36.21%) -0.0000 -0.0026 0.0172 0.0039 0.1226 -0.0075 -0.7662 -0.0014 -0.1883 0.0477 0.1779 -0.3850 -0.3494 -0.2405 321. (0.00016) RY*( 5) O 35 s( 0.02%)p99.99( 4.16%)d99.99( 95.82%) 0.0000 0.0015 0.0123 -0.0006 -0.1039 0.0040 -0.1708 0.0015 -0.0406 -0.5380 -0.1169 -0.3651 0.7123 -0.1200 322. (0.00009) RY*( 6) O 35 s( 1.23%)p29.17( 35.94%)d51.01( 62.83%) 323. (0.00002) RY*( 7) O 35 s( 3.16%)p 0.50( 1.59%)d30.10( 95.25%) 324. (0.00001) RY*( 8) O 35 s( 0.04%)p11.40( 0.43%)d99.99( 99.54%) 325. (0.00001) RY*( 9) O 35 s( 3.11%)p 1.08( 3.35%)d30.04( 93.54%) 326. (0.00208) RY*( 1) O 36 s( 0.32%)p99.99( 98.53%)d 3.64( 1.15%) 0.0000 0.0021 0.0562 -0.0011 0.1051 0.0045 0.7039 -0.0037 -0.6919 0.0421 -0.0418 -0.0136 0.0484 0.0740 327. (0.00073) RY*( 2) O 36 s( 2.15%)p44.96( 96.56%)d 0.60( 1.29%) -0.0000 0.0007 0.1465 0.0043 -0.8460 0.0048 -0.2855 0.0052 -0.4103 0.0750 -0.0122 0.0226 -0.0770 -0.0267 328. (0.00035) RY*( 3) O 36 s( 93.24%)p 0.06( 5.63%)d 0.01( 1.12%) -0.0000 -0.0053 0.9656 -0.0092 0.2079 0.0105 -0.1131 0.0109 -0.0052 -0.0012 0.0191 -0.0964 -0.0366 0.0154 329. (0.00018) RY*( 4) O 36 s( 2.76%)p34.05( 93.95%)d 1.19( 3.29%) 0.0000 0.0135 0.1656 -0.0010 -0.4727 -0.0113 0.6169 -0.0107 0.5789 0.0137 0.0291 -0.1493 0.0976 0.0074 330. (0.00005) RY*( 5) O 36 s( 1.22%)p 0.86( 1.05%)d80.04( 97.73%) 331. (0.00001) RY*( 6) O 36 s( 0.01%)p23.28( 0.32%)d99.99( 99.66%) 332. (0.00001) RY*( 7) O 36 s( 0.29%)p 4.30( 1.24%)d99.99( 98.47%) 333. (0.00001) RY*( 8) O 36 s( 0.01%)p 1.00( 2.36%)d41.34( 97.63%) 334. (0.00001) RY*( 9) O 36 s( 0.00%)p 1.00( 0.69%)d99.99( 99.31%) 335. (0.02119) RY*( 1) C 37 s( 20.28%)p 3.92( 79.58%)d 0.01( 0.14%) -0.0000 -0.0659 0.4455 -0.0519 0.8752 0.0059 -0.1640 0.0070 0.0087 -0.0037 0.0029 -0.0049 -0.0355 0.0085 336. (0.01279) RY*( 2) C 37 s( 0.08%)p99.99( 59.07%)d99.99( 40.85%) -0.0000 -0.0156 0.0242 -0.0155 0.1073 -0.0671 0.7568 -0.0033 0.0414 -0.4388 0.0334 0.0134 -0.4616 -0.0394 337. (0.00651) RY*( 3) C 37 s( 0.24%)p13.25( 3.17%)d99.99( 96.59%) 0.0000 0.0020 0.0489 -0.0019 -0.0268 -0.0073 -0.0171 0.0746 0.1584 0.0072 -0.6130 0.7620 -0.0530 0.0816 338. (0.00366) RY*( 4) C 37 s( 1.50%)p22.61( 33.88%)d43.12( 64.62%) -0.0000 -0.0038 0.1224 -0.0149 0.0759 0.0187 0.5744 0.0084 0.0500 0.1964 -0.0265 0.0253 0.7783 0.0217 339. (0.00322) RY*( 5) C 37 s( 18.61%)p 3.25( 60.52%)d 1.12( 20.87%) -0.0000 0.0186 0.4310 -0.0364 -0.2485 0.0024 -0.1110 0.0320 0.7272 -0.2446 -0.1825 -0.3350 0.0568 0.0106 340. (0.00236) RY*( 6) C 37 s( 17.52%)p 1.61( 28.18%)d 3.10( 54.30%) -0.0000 -0.0012 0.4186 -0.0408 -0.2340 0.0173 -0.1686 -0.0176 -0.4431 -0.6280 0.1733 0.2185 0.2660 0.0034 341. (0.00106) RY*( 7) C 37 s( 37.35%)p 0.30( 11.17%)d 1.38( 51.48%) -0.0000 0.0133 0.6110 -0.0115 -0.2918 -0.0279 0.1388 -0.0103 -0.0796 0.5478 0.2742 0.1807 -0.2951 -0.1405 342. (0.00026) RY*( 8) C 37 s( 3.35%)p 7.02( 23.50%)d21.86( 73.16%) -0.0000 -0.0074 0.1828 -0.0033 -0.0773 -0.0070 0.0687 0.0139 -0.4733 0.0858 -0.6918 -0.4592 -0.0670 -0.1741 343. (0.00005) RY*( 9) C 37 s( 1.21%)p 1.61( 1.95%)d80.06( 96.84%) 344. (0.00324) RY*( 1) C 38 s( 0.02%)p99.99( 93.39%)d99.99( 6.60%) -0.0000 0.0111 -0.0064 -0.0061 -0.6187 0.0258 0.7209 -0.0042 -0.1751 -0.0820 -0.0763 0.1900 -0.0089 -0.1314 345. (0.00247) RY*( 2) C 38 s( 8.60%)p 9.77( 84.05%)d 0.86( 7.35%) -0.0000 0.0225 0.2924 -0.0155 0.6739 0.0098 0.5871 0.0022 0.2030 -0.1253 0.0748 0.1964 -0.0725 0.0918 346. (0.00094) RY*( 3) C 38 s( 32.69%)p 0.79( 25.87%)d 1.27( 41.43%) 0.0000 -0.0128 0.5716 -0.0099 0.1141 -0.0080 -0.0639 -0.0053 -0.4914 -0.0329 -0.4100 -0.1439 0.4081 -0.2405 347. (0.00045) RY*( 4) C 38 s( 34.53%)p 1.03( 35.69%)d 0.86( 29.78%) -0.0000 0.0069 0.5876 0.0118 -0.3241 0.0026 0.0045 -0.0089 0.5016 0.0664 -0.0848 -0.4182 -0.1953 0.2705 348. (0.00030) RY*( 5) C 38 s( 2.87%)p 9.56( 27.49%)d24.23( 69.64%) -0.0000 0.0045 0.1695 0.0060 -0.1557 0.0013 -0.1827 -0.0048 0.4661 -0.3765 0.2641 0.3492 0.4938 -0.3450 349. (0.00012) RY*( 6) C 38 s( 0.43%)p11.60( 4.95%)d99.99( 94.62%) 0.0000 0.0031 0.0653 -0.0106 0.0460 -0.0043 0.1476 0.0198 -0.1585 0.1133 0.6866 -0.5266 -0.0119 -0.4295 350. (0.00008) RY*( 7) C 38 s( 0.08%)p99.99( 8.00%)d99.99( 91.92%) 351. (0.00004) RY*( 8) C 38 s( 3.98%)p 1.24( 4.95%)d22.89( 91.08%) 352. (0.00002) RY*( 9) C 38 s( 16.90%)p 0.93( 15.65%)d 3.99( 67.45%) 353. (0.00405) RY*( 1) C 39 s( 3.97%)p22.45( 89.13%)d 1.74( 6.90%) 0.0000 0.0254 0.1976 -0.0083 -0.3375 -0.0423 -0.8741 0.0008 -0.1073 0.0277 -0.0528 -0.1746 -0.1688 -0.0801 354. (0.00369) RY*( 2) C 39 s( 3.67%)p21.56( 79.12%)d 4.69( 17.21%) 0.0000 -0.0141 0.1911 -0.0419 0.8339 0.0022 -0.1974 0.0174 -0.2341 -0.1574 0.2389 -0.1010 -0.2818 0.0264 355. (0.00191) RY*( 3) C 39 s( 25.73%)p 0.11( 2.87%)d 2.77( 71.40%) 0.0000 -0.0107 0.5072 -0.0305 0.0756 0.0132 0.0455 -0.0099 -0.1403 -0.1400 -0.6933 0.4594 -0.0126 0.0502 356. (0.00123) RY*( 4) C 39 s( 7.75%)p 9.45( 73.29%)d 2.45( 18.96%) 0.0000 0.0173 0.2779 0.0102 0.1504 -0.0114 -0.0962 -0.0137 0.8370 0.2562 0.0025 -0.0230 -0.0988 0.3372 357. (0.00101) RY*( 5) C 39 s( 7.00%)p 0.83( 5.78%)d12.46( 87.22%) 0.0000 -0.0056 0.2645 -0.0275 0.2219 0.0103 -0.0840 0.0019 -0.0260 0.2595 -0.0626 -0.2957 0.8050 -0.2559 358. (0.00029) RY*( 6) C 39 s( 0.01%)p 1.00( 16.94%)d 4.90( 83.06%) -0.0000 0.0019 0.0088 0.0352 -0.0326 -0.0107 -0.0796 0.0022 -0.4008 0.4898 0.2056 0.2745 0.1580 0.6694 359. (0.00026) RY*( 7) C 39 s( 20.80%)p 0.24( 4.98%)d 3.57( 74.22%) 0.0000 0.0001 0.4561 -0.0155 -0.2079 0.0163 0.0173 0.0065 0.0758 -0.3351 0.6327 0.4230 0.1814 -0.1331 360. (0.00004) RY*( 8) C 39 s( 22.35%)p 0.94( 20.99%)d 2.54( 56.66%) 361. (0.00002) RY*( 9) C 39 s( 8.75%)p 0.83( 7.29%)d 9.59( 83.95%) 362. (0.00494) RY*( 1) C 40 s( 1.16%)p80.31( 93.14%)d 4.92( 5.70%) -0.0000 0.0076 0.1074 -0.0147 -0.6114 0.0196 0.6148 -0.0079 -0.4229 -0.0213 0.0065 -0.1301 -0.1875 0.0669 363. (0.00236) RY*( 2) C 40 s( 1.42%)p57.31( 81.15%)d12.31( 17.43%) -0.0000 0.0262 0.1161 0.0090 0.6042 0.0048 0.6630 -0.0088 0.0816 0.1559 -0.0557 -0.2223 0.1196 -0.2884 364. (0.00105) RY*( 3) C 40 s( 9.19%)p 6.96( 63.97%)d 2.92( 26.84%) 0.0000 -0.0056 0.3031 -0.0061 -0.1831 -0.0115 0.2497 -0.0089 0.7373 -0.2611 -0.2982 0.1634 -0.0669 0.2830 365. (0.00069) RY*( 4) C 40 s( 26.02%)p 0.77( 20.12%)d 2.07( 53.86%) 0.0000 0.0027 0.5101 -0.0100 0.1864 -0.0035 -0.1180 0.0120 -0.3903 -0.3221 -0.3791 0.4159 -0.1896 -0.2865 366. (0.00039) RY*( 5) C 40 s( 33.58%)p 0.15( 5.11%)d 1.83( 61.31%) 0.0000 0.0020 0.5795 -0.0049 0.1383 -0.0065 -0.0195 0.0122 -0.1773 0.2520 0.3396 0.0974 0.3321 0.5607 367. (0.00015) RY*( 6) C 40 s( 4.70%)p 2.18( 10.26%)d18.08( 85.04%) -0.0000 -0.0047 0.2168 0.0076 -0.1687 -0.0141 0.0346 -0.0232 0.2686 0.2270 0.6116 0.3592 -0.2465 -0.4848 368. (0.00003) RY*( 7) C 40 s( 4.35%)p 3.07( 13.35%)d18.92( 82.30%) 369. (0.00001) RY*( 8) C 40 s( 18.88%)p 0.48( 9.07%)d 3.82( 72.05%) 370. (0.00002) RY*( 9) C 40 s( 0.78%)p 4.96( 3.89%)d99.99( 95.32%) 371. (0.00465) RY*( 1) C 41 s( 0.75%)p99.99( 93.07%)d 8.19( 6.18%) -0.0000 0.0073 0.0866 -0.0219 -0.7798 -0.0138 -0.4180 -0.0099 -0.3834 0.1289 0.0173 0.1662 -0.1117 0.0692 372. (0.00210) RY*( 2) C 41 s( 2.45%)p34.04( 83.30%)d 5.82( 14.25%) -0.0000 0.0222 0.1548 -0.0000 0.5528 -0.0072 -0.5929 -0.0005 -0.4193 -0.1134 -0.0138 0.2490 -0.0018 -0.2598 373. (0.00121) RY*( 3) C 41 s( 14.26%)p 4.90( 69.92%)d 1.11( 15.82%) 0.0000 -0.0032 0.3776 -0.0100 0.0449 -0.0002 0.5291 0.0200 -0.6455 0.1536 -0.1524 -0.2659 -0.1255 -0.1580 374. (0.00086) RY*( 4) C 41 s( 28.84%)p 0.87( 24.97%)d 1.60( 46.18%) 0.0000 0.0002 0.5371 -0.0079 0.0576 0.0151 -0.3273 0.0028 0.3728 0.3963 -0.4096 -0.3424 -0.0894 0.1090 375. (0.00032) RY*( 5) C 41 s( 30.63%)p 0.00( 0.06%)d 2.26( 69.30%) 0.0000 -0.0014 0.5535 -0.0016 -0.0016 0.0039 -0.0195 0.0105 -0.0116 -0.4862 0.4442 -0.1171 0.1729 0.4646 376. (0.00010) RY*( 6) C 41 s( 2.87%)p 1.02( 2.93%)d32.79( 94.20%) 377. (0.00010) RY*( 7) C 41 s( 5.25%)p 2.53( 13.26%)d15.53( 81.50%) 0.0000 -0.0050 0.2290 0.0119 -0.2531 0.0137 -0.0235 -0.0179 0.2594 -0.3574 0.1239 -0.1870 -0.0264 -0.7976 378. (0.00004) RY*( 8) C 41 s( 14.90%)p 0.81( 12.13%)d 4.90( 72.97%) 379. (0.00002) RY*( 9) C 41 s( 0.09%)p 5.55( 0.48%)d99.99( 99.44%) 380. (0.00444) RY*( 1) C 42 s( 3.49%)p25.97( 90.54%)d 1.71( 5.97%) -0.0000 0.0241 0.1852 0.0262 0.7121 -0.0006 0.0106 -0.0236 -0.6301 0.0550 -0.1306 -0.0443 -0.0710 0.1807 381. (0.00191) RY*( 2) C 42 s( 3.36%)p19.83( 66.55%)d 8.97( 30.09%) 0.0000 -0.0209 0.1820 0.0050 0.5079 -0.0069 0.0902 0.0095 0.6319 0.1319 -0.1464 0.1298 -0.4185 -0.2648 382. (0.00123) RY*( 3) C 42 s( 2.38%)p34.34( 81.70%)d 6.69( 15.92%) 0.0000 -0.0017 0.1542 0.0066 -0.0460 0.0184 -0.9019 0.0080 -0.0298 -0.2510 -0.1078 -0.1276 -0.2172 -0.1455 383. (0.00054) RY*( 4) C 42 s( 43.67%)p 0.33( 14.40%)d 0.96( 41.94%) 0.0000 0.0051 0.6608 0.0052 -0.3003 0.0007 0.0635 0.0158 -0.2224 0.4928 0.2256 -0.0513 -0.1334 -0.3244 384. (0.00032) RY*( 5) C 42 s( 13.98%)p 1.03( 14.35%)d 5.13( 71.67%) 0.0000 0.0028 0.3739 0.0001 -0.0917 -0.0165 0.3538 0.0048 -0.0983 -0.8112 0.0282 0.0491 -0.1634 -0.1698 385. (0.00017) RY*( 6) C 42 s( 2.01%)p 1.53( 3.08%)d47.16( 94.90%) -0.0000 0.0008 0.1419 0.0031 -0.0224 0.0265 -0.1671 0.0030 -0.0411 0.0036 0.0306 0.9550 0.1458 0.1213 386. (0.00004) RY*( 7) C 42 s( 16.71%)p 0.93( 15.59%)d 4.05( 67.70%) 387. (0.00005) RY*( 8) C 42 s( 8.79%)p 1.00( 8.78%)d 9.38( 82.43%) 388. (0.00002) RY*( 9) C 42 s( 5.72%)p 0.88( 5.06%)d15.59( 89.22%) 389. (0.00236) RY*( 1) H 43 s( 99.61%)p 0.00( 0.39%) 0.0041 0.9980 0.0087 -0.0588 -0.0188 390. (0.00019) RY*( 2) H 43 s( 0.00%)p 1.00(100.00%) 0.0059 -0.0027 0.9902 0.0611 0.1251 391. (0.00011) RY*( 3) H 43 s( 0.02%)p99.99( 99.98%) -0.0073 0.0111 0.0808 0.4796 -0.8737 392. (0.00004) RY*( 4) H 43 s( 0.47%)p99.99( 99.53%) 393. (0.00233) RY*( 1) H 44 s( 99.38%)p 0.01( 0.62%) 0.0056 0.9969 -0.0747 0.0240 -0.0087 394. (0.00018) RY*( 2) H 44 s( 0.11%)p99.99( 99.89%) -0.0054 0.0326 0.1055 -0.8153 0.5684 395. (0.00014) RY*( 3) H 44 s( 0.02%)p99.99( 99.98%) 0.0003 0.0156 0.1248 -0.5560 -0.8216 396. (0.00004) RY*( 4) H 44 s( 0.59%)p99.99( 99.41%) 397. (0.00268) RY*( 1) H 45 s( 99.13%)p 0.01( 0.87%) 0.0058 0.9956 -0.0610 -0.0679 0.0193 398. (0.00023) RY*( 2) H 45 s( 0.73%)p99.99( 99.27%) -0.0056 0.0850 0.2942 0.8769 -0.3706 399. (0.00015) RY*( 3) H 45 s( 0.02%)p99.99( 99.98%) 0.0130 0.0083 0.4119 -0.4690 -0.7811 400. (0.00002) RY*( 4) H 45 s( 0.22%)p99.99( 99.78%) 401. (0.00223) RY*( 1) H 46 s( 99.23%)p 0.01( 0.77%) 0.0055 0.9961 -0.0825 0.0290 -0.0096 402. (0.00018) RY*( 2) H 46 s( 0.04%)p99.99( 99.96%) -0.0052 0.0195 0.3370 0.5447 0.7677 403. (0.00015) RY*( 3) H 46 s( 0.00%)p 1.00(100.00%) 0.0038 0.0042 -0.2760 -0.7226 0.6337 404. (0.00003) RY*( 4) H 46 s( 0.83%)p99.99( 99.17%) 405. (0.00168) RY*( 1) H 47 s( 98.85%)p 0.01( 1.15%) 0.0042 0.9942 -0.0346 0.0951 -0.0358 406. (0.00021) RY*( 2) H 47 s( 0.81%)p99.99( 99.19%) -0.0060 0.0898 0.2804 -0.9257 -0.2375 407. (0.00018) RY*( 3) H 47 s( 0.06%)p99.99( 99.94%) 0.0005 0.0246 -0.7941 -0.3631 0.4869 408. (0.00004) RY*( 4) H 47 s( 0.38%)p99.99( 99.62%) 409. (0.00162) RY*( 1) H 48 s( 99.27%)p 0.01( 0.73%) 0.0038 0.9963 0.0485 0.0210 -0.0674 410. (0.00019) RY*( 2) H 48 s( 0.04%)p99.99( 99.96%) 0.0088 0.0173 0.5489 0.3469 0.7602 411. (0.00011) RY*( 3) H 48 s( 0.71%)p99.99( 99.29%) -0.0147 0.0831 -0.7499 -0.1922 0.6274 412. (0.00003) RY*( 4) H 48 s( 0.09%)p99.99( 99.91%) 413. (0.00204) RY*( 1) H 49 s( 99.19%)p 0.01( 0.81%) 0.0050 0.9959 0.0092 -0.0494 0.0750 414. (0.00019) RY*( 2) H 49 s( 0.02%)p99.99( 99.98%) -0.0047 0.0143 -0.9943 -0.0437 -0.0963 415. (0.00013) RY*( 3) H 49 s( 0.11%)p99.99( 99.89%) 0.0021 0.0334 0.1047 -0.5566 -0.8235 416. (0.00004) RY*( 4) H 49 s( 0.78%)p99.99( 99.22%) 417. (0.00288) RY*( 1) H 50 s( 99.61%)p 0.00( 0.39%) 0.0058 0.9980 0.0321 0.0305 0.0438 418. (0.00020) RY*( 2) H 50 s( 0.06%)p99.99( 99.94%) -0.0112 0.0222 -0.9835 0.0823 0.1590 419. (0.00011) RY*( 3) H 50 s( 0.02%)p99.99( 99.98%) -0.0003 0.0132 -0.0609 0.6800 -0.7306 420. (0.00004) RY*( 4) H 50 s( 0.42%)p99.99( 99.58%) 421. (0.00181) RY*( 1) H 51 s( 99.47%)p 0.01( 0.53%) 0.0045 0.9973 -0.0427 -0.0030 0.0592 422. (0.00020) RY*( 2) H 51 s( 0.04%)p99.99( 99.96%) -0.0045 0.0196 0.9325 0.0962 0.3475 423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%) -0.0005 0.0022 0.1066 -0.9942 -0.0109 424. (0.00004) RY*( 4) H 51 s( 0.59%)p99.99( 99.41%) 425. (0.00419) RY*( 1) H 52 s( 99.69%)p 0.00( 0.31%) 0.0063 0.9984 0.0506 0.0011 -0.0237 426. (0.00019) RY*( 2) H 52 s( 0.21%)p99.99( 99.79%) -0.0060 0.0459 -0.5041 -0.1369 0.8515 427. (0.00011) RY*( 3) H 52 s( 0.00%)p 1.00(100.00%) 0.0045 -0.0010 0.0976 0.9719 0.2142 428. (0.00005) RY*( 4) H 52 s( 0.20%)p99.99( 99.80%) 429. (0.00225) RY*( 1) O 53 s( 5.84%)p15.55( 90.85%)d 0.57( 3.31%) -0.0000 0.0082 0.2416 -0.0066 -0.6611 -0.0021 -0.2871 0.0011 0.6236 0.1175 -0.0701 0.0282 0.1082 0.0432 430. (0.00200) RY*( 2) O 53 s( 4.54%)p19.89( 90.36%)d 1.12( 5.10%) 0.0000 -0.0071 0.2130 0.0042 0.5579 -0.0010 0.3307 -0.0003 0.6949 -0.1660 -0.1135 0.0378 -0.0955 -0.0026 431. (0.00137) RY*( 3) O 53 s( 82.79%)p 0.12( 10.35%)d 0.08( 6.87%) 0.0000 -0.0055 0.9099 0.0022 -0.0164 -0.0050 0.0277 0.0027 -0.3200 -0.2343 0.0248 0.0083 0.0855 -0.0760 432. (0.00035) RY*( 4) O 53 s( 0.00%)p 1.00( 66.33%)d 0.51( 33.66%) 0.0000 -0.0027 0.0057 -0.0036 -0.4354 0.0044 0.6851 0.0014 -0.0659 0.0338 -0.0799 0.0934 -0.5625 -0.0628 433. (0.00016) RY*( 5) O 53 s( 0.05%)p40.09( 2.19%)d99.99( 97.76%) -0.0000 -0.0013 0.0233 -0.0071 -0.0114 0.0090 -0.0816 -0.0002 0.1224 -0.0801 0.6444 -0.6576 -0.2875 -0.2022 434. (0.00010) RY*( 6) O 53 s( 0.79%)p44.35( 35.10%)d80.98( 64.10%) 435. (0.00003) RY*( 7) O 53 s( 5.95%)p 0.67( 4.01%)d15.13( 90.04%) 436. (0.00001) RY*( 8) O 53 s( 0.03%)p18.26( 0.56%)d99.99( 99.40%) 437. (0.00001) RY*( 9) O 53 s( 0.02%)p20.32( 0.45%)d99.99( 99.53%) 438. (0.00231) RY*( 1) O 54 s( 0.31%)p99.99( 98.71%)d 3.14( 0.98%) 0.0000 0.0023 0.0557 -0.0026 -0.4633 -0.0067 -0.8788 -0.0003 0.0162 0.0774 0.0049 -0.0059 0.0608 0.0003 439. (0.00078) RY*( 2) O 54 s( 0.72%)p99.99( 97.94%)d 1.86( 1.34%) -0.0000 -0.0021 0.0849 0.0015 -0.1557 -0.0016 0.0683 0.0099 -0.9749 -0.0147 0.0466 -0.1042 -0.0116 -0.0043 440. (0.00036) RY*( 3) O 54 s( 91.54%)p 0.08( 7.56%)d 0.01( 0.90%) 0.0000 -0.0065 0.9567 0.0186 -0.1866 -0.0085 0.1608 -0.0037 0.1203 0.0495 -0.0038 0.0374 -0.0649 -0.0309 441. (0.00021) RY*( 4) O 54 s( 6.15%)p14.85( 91.34%)d 0.41( 2.51%) 0.0000 0.0129 0.2477 -0.0069 0.8465 0.0070 -0.4220 0.0073 -0.1365 0.1373 0.0450 -0.0592 -0.0234 0.0130 442. (0.00005) RY*( 5) O 54 s( 1.11%)p 0.96( 1.07%)d88.04( 97.82%) 443. (0.00001) RY*( 6) O 54 s( 0.01%)p50.24( 0.53%)d99.99( 99.46%) 444. (0.00001) RY*( 7) O 54 s( 0.00%)p 1.00( 1.65%)d59.56( 98.35%) 445. (0.00001) RY*( 8) O 54 s( 0.00%)p 1.00( 1.54%)d64.08( 98.46%) 446. (0.00000) RY*( 9) O 54 s( 0.14%)p 0.17( 0.02%)d99.99( 99.83%) 447. (0.08189) BD*( 1) C 1 - C 4 ( 52.11%) 0.7219* C 1 s( 39.04%)p 1.56( 60.89%)d 0.00( 0.07%) 0.0001 0.6238 -0.0359 -0.2574 0.0099 -0.1742 -0.0113 0.7154 -0.0158 0.0022 -0.0134 -0.0022 0.0041 0.0211 ( 47.89%) -0.6920* C 4 s( 27.10%)p 2.69( 72.83%)d 0.00( 0.07%) 0.0001 0.5206 -0.0055 0.2118 0.0103 0.1812 -0.0139 -0.8064 -0.0003 0.0037 -0.0100 -0.0119 -0.0003 0.0201 448. (0.09817) BD*( 1) C 1 - O 7 ( 70.07%) 0.8371* C 1 s( 27.41%)p 2.64( 72.27%)d 0.01( 0.32%) 0.0001 -0.5234 -0.0119 0.1554 -0.0034 -0.7685 -0.0216 0.3242 0.0488 0.0179 -0.0099 0.0262 0.0389 0.0243 ( 29.93%) -0.5471* O 7 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.07%) 0.0001 -0.5802 -0.0031 -0.1779 -0.0032 0.7439 0.0085 -0.2782 0.0083 0.0055 -0.0041 0.0213 0.0154 0.0011 449. (0.01770) BD*( 1) C 1 - O 8 ( 66.98%) 0.8184* C 1 s( 33.35%)p 1.99( 66.47%)d 0.01( 0.18%) 0.0003 -0.5752 -0.0516 -0.4008 -0.0303 0.5171 0.0236 0.4827 0.0470 0.0231 0.0208 -0.0288 0.0015 0.0000 ( 33.02%) -0.5746* O 8 s( 44.40%)p 1.25( 55.51%)d 0.00( 0.09%) -0.0000 -0.6662 -0.0161 0.4308 0.0104 -0.4665 -0.0132 -0.3893 -0.0089 0.0177 0.0143 -0.0187 0.0016 0.0027 450. (0.20727) BD*( 2) C 1 - O 8 ( 69.74%) 0.8351* C 1 s( 0.03%)p99.99( 99.40%)d16.94( 0.57%) -0.0000 0.0123 -0.0135 0.8619 -0.0325 0.3262 -0.0157 0.3786 -0.0038 -0.0291 -0.0161 -0.0325 0.0505 -0.0308 ( 30.26%) -0.5500* O 8 s( 0.07%)p99.99( 99.78%)d 2.33( 0.15%) 0.0000 0.0255 0.0013 0.8227 0.0025 0.3542 0.0058 0.4421 0.0042 0.0135 0.0094 0.0190 -0.0254 0.0158 451. (0.08224) BD*( 1) C 2 - C 3 ( 47.90%) 0.6921* C 2 s( 27.08%)p 2.69( 72.85%)d 0.00( 0.07%) 0.0002 0.5204 -0.0058 -0.6121 -0.0055 -0.3471 0.0160 0.4827 0.0063 0.0141 -0.0169 -0.0118 0.0058 0.0006 ( 52.10%) -0.7218* C 3 s( 38.99%)p 1.56( 60.95%)d 0.00( 0.07%) 0.0001 0.6234 -0.0358 0.5436 -0.0196 0.2955 0.0074 -0.4755 0.0120 0.0103 -0.0182 -0.0057 0.0134 0.0016 452. (0.04342) BD*( 1) C 2 - O 7 ( 69.29%) 0.8324* C 2 s( 18.46%)p 4.40( 81.24%)d 0.02( 0.30%) -0.0002 0.4291 0.0225 0.2946 0.0126 -0.6472 0.0042 -0.5523 -0.0377 -0.0217 -0.0178 0.0406 -0.0234 -0.0019 ( 30.71%) -0.5541* O 7 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) -0.0002 0.5378 0.0004 -0.2622 0.0031 0.5676 0.0075 0.5648 -0.0094 -0.0068 -0.0115 0.0151 -0.0028 0.0166 453. (0.01096) BD*( 1) C 2 - C 13 ( 48.17%) 0.6940* C 2 s( 30.24%)p 2.31( 69.73%)d 0.00( 0.04%) 0.0001 -0.5496 -0.0168 0.2636 -0.0181 -0.6414 0.0096 0.4648 0.0025 0.0085 -0.0057 0.0153 0.0055 0.0008 ( 51.83%) -0.7199* C 13 s( 28.24%)p 2.54( 71.71%)d 0.00( 0.05%) -0.0005 -0.5312 -0.0162 -0.2650 -0.0155 0.6594 0.0060 -0.4602 -0.0010 0.0094 -0.0064 0.0161 0.0090 0.0010 454. (0.02811) BD*( 1) C 2 - H 18 ( 36.89%) 0.6073* C 2 s( 24.24%)p 3.12( 75.72%)d 0.00( 0.04%) 0.0002 -0.4920 0.0184 -0.6837 -0.0020 -0.2167 -0.0105 -0.4924 0.0140 -0.0038 -0.0161 -0.0011 -0.0091 -0.0048 ( 63.11%) -0.7944* H 18 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0070 0.0299 0.0090 0.0173 455. (0.09743) BD*( 1) C 3 - O 5 ( 70.06%) 0.8370* C 3 s( 27.42%)p 2.64( 72.26%)d 0.01( 0.32%) -0.0001 0.5235 0.0119 0.0651 -0.0322 -0.8052 -0.0324 0.2593 0.0269 -0.0149 0.0089 -0.0224 -0.0443 -0.0210 ( 29.94%) -0.5472* O 5 s( 33.65%)p 1.97( 66.28%)d 0.00( 0.07%) -0.0001 0.5801 0.0037 -0.0909 -0.0115 0.7796 0.0060 -0.2157 0.0023 0.0046 -0.0014 -0.0156 -0.0200 -0.0084 456. (0.02083) BD*( 1) C 3 - O 6 ( 66.96%) 0.8183* C 3 s( 32.78%)p 2.04( 67.03%)d 0.01( 0.19%) -0.0003 0.5703 0.0510 -0.7086 -0.0462 0.3698 0.0155 0.1668 0.0345 -0.0296 -0.0143 0.0105 0.0202 -0.0164 ( 33.04%) -0.5748* O 6 s( 43.35%)p 1.30( 56.56%)d 0.00( 0.09%) 0.0000 0.6582 0.0173 0.4929 0.0126 -0.4474 -0.0126 -0.3494 -0.0070 -0.0213 -0.0138 0.0131 0.0049 -0.0070 457. (0.20334) BD*( 2) C 3 - O 6 ( 69.53%) 0.8339* C 3 s( 0.60%)p99.99( 98.85%)d 0.93( 0.55%) -0.0000 0.0770 0.0052 0.4385 -0.0293 0.3502 -0.0008 0.8200 -0.0185 0.0009 -0.0328 0.0434 -0.0413 0.0296 ( 30.47%) -0.5520* O 6 s( 0.90%)p99.99( 98.95%)d 0.17( 0.15%) -0.0000 0.0949 0.0014 0.6209 0.0028 0.2483 0.0003 0.7364 0.0059 -0.0049 0.0148 -0.0184 0.0239 -0.0190 458. (0.04545) BD*( 1) C 4 - O 5 ( 69.55%) 0.8340* C 4 s( 18.50%)p 4.39( 81.20%)d 0.02( 0.30%) -0.0002 0.4295 0.0237 -0.7575 -0.0304 0.4523 -0.0102 0.1788 0.0245 -0.0437 -0.0126 0.0073 0.0173 -0.0243 ( 30.45%) -0.5518* O 5 s( 29.38%)p 2.40( 70.55%)d 0.00( 0.07%) -0.0002 0.5421 -0.0002 0.7301 -0.0054 -0.3699 -0.0084 -0.1881 0.0079 -0.0062 -0.0158 0.0017 0.0175 -0.0089 459. (0.01081) BD*( 1) C 4 - C 9 ( 47.90%) 0.6921* C 4 s( 30.52%)p 2.27( 69.44%)d 0.00( 0.04%) 0.0001 -0.5522 -0.0162 0.1376 0.0057 0.8100 -0.0144 -0.1378 -0.0127 -0.0064 0.0018 0.0039 0.0156 0.0072 ( 52.10%) -0.7218* C 9 s( 27.95%)p 2.58( 72.00%)d 0.00( 0.05%) -0.0005 -0.5284 -0.0171 -0.1224 0.0011 -0.8275 -0.0133 0.1410 -0.0117 -0.0058 0.0014 0.0054 0.0177 0.0101 460. (0.02766) BD*( 1) C 4 - H 17 ( 37.14%) 0.6094* C 4 s( 23.89%)p 3.18( 76.07%)d 0.00( 0.04%) 0.0003 -0.4885 0.0190 -0.5985 0.0073 -0.3237 0.0129 -0.5453 -0.0097 -0.0135 -0.0114 -0.0075 -0.0048 0.0024 ( 62.86%) -0.7928* H 17 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0072 0.0250 0.0115 0.0216 461. (0.00969) BD*( 1) C 9 - H 10 ( 37.45%) 0.6120* C 9 s( 24.60%)p 3.06( 75.38%)d 0.00( 0.02%) -0.0000 -0.4959 0.0059 0.6095 -0.0042 0.3165 0.0156 0.5308 -0.0117 -0.0053 -0.0123 -0.0054 -0.0059 -0.0020 ( 62.55%) -0.7909* H 10 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0032 -0.0224 -0.0102 -0.0212 462. (0.00457) BD*( 1) C 9 - H 11 ( 38.12%) 0.6174* C 9 s( 23.73%)p 3.21( 76.24%)d 0.00( 0.03%) 0.0000 -0.4871 0.0045 -0.7409 0.0094 0.4426 0.0149 0.1314 -0.0042 0.0099 0.0042 -0.0013 -0.0102 0.0074 ( 61.88%) -0.7866* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0006 0.0257 -0.0163 -0.0066 463. (0.00591) BD*( 1) C 9 - H 12 ( 38.53%) 0.6207* C 9 s( 23.72%)p 3.21( 76.25%)d 0.00( 0.03%) -0.0000 -0.4870 0.0030 0.2532 -0.0000 0.1324 0.0149 -0.8250 0.0083 0.0010 0.0071 0.0013 -0.0010 -0.0150 ( 61.47%) -0.7840* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0011 -0.0098 -0.0052 0.0286 464. (0.00782) BD*( 1) C 13 - H 14 ( 38.13%) 0.6175* C 13 s( 23.94%)p 3.18( 76.04%)d 0.00( 0.03%) 0.0000 0.4892 -0.0058 -0.6404 0.0038 -0.2407 0.0183 -0.5403 -0.0068 0.0069 0.0120 0.0062 0.0059 -0.0001 ( 61.87%) -0.7865* H 14 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0026 0.0223 0.0092 0.0191 465. (0.00454) BD*( 1) C 13 - H 15 ( 38.00%) 0.6164* C 13 s( 23.92%)p 3.18( 76.05%)d 0.00( 0.03%) -0.0000 -0.4891 0.0043 0.3010 0.0034 -0.6338 -0.0099 -0.5177 0.0150 0.0053 0.0060 -0.0129 0.0047 -0.0039 ( 62.00%) -0.7874* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0006 -0.0128 0.0222 0.0184 466. (0.00609) BD*( 1) C 13 - H 16 ( 38.39%) 0.6196* C 13 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) -0.0000 -0.4888 0.0026 -0.6546 0.0148 -0.3231 -0.0082 0.4771 0.0033 -0.0071 0.0120 0.0037 -0.0076 0.0027 ( 61.61%) -0.7849* H 16 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0012 0.0225 0.0111 -0.0177 467. (0.06214) BD*( 1) C 19 - C 20 ( 51.77%) 0.7195* C 19 s( 40.77%)p 1.45( 59.17%)d 0.00( 0.05%) 0.0001 0.6374 -0.0376 0.2704 -0.0242 0.1806 0.0241 -0.6962 0.0086 0.0039 -0.0131 -0.0047 0.0055 0.0171 ( 48.23%) -0.6945* C 20 s( 25.57%)p 2.91( 74.37%)d 0.00( 0.06%) 0.0002 0.5057 0.0042 -0.2392 -0.0173 -0.2061 0.0106 0.8022 0.0028 0.0042 -0.0100 -0.0100 0.0019 0.0182 468. (0.10238) BD*( 1) C 19 - O 35 ( 70.11%) 0.8373* C 19 s( 26.79%)p 2.72( 72.88%)d 0.01( 0.33%) -0.0001 0.5175 0.0128 0.1407 -0.0087 -0.7745 -0.0317 0.3256 0.0444 -0.0167 0.0116 -0.0296 -0.0381 -0.0232 ( 29.89%) -0.5467* O 35 s( 34.02%)p 1.94( 65.91%)d 0.00( 0.07%) -0.0001 0.5833 0.0023 -0.1370 -0.0041 0.7405 0.0074 -0.3033 0.0041 -0.0022 0.0018 -0.0211 -0.0158 -0.0011 469. (0.02131) BD*( 1) C 19 - O 36 ( 67.30%) 0.8204* C 19 s( 32.15%)p 2.10( 67.65%)d 0.01( 0.20%) -0.0002 0.5645 0.0525 -0.4922 -0.0234 0.4781 0.0311 0.4494 0.0465 -0.0252 -0.0241 0.0279 0.0039 -0.0011 ( 32.70%) -0.5718* O 36 s( 44.57%)p 1.24( 55.34%)d 0.00( 0.09%) 0.0000 0.6674 0.0161 0.3340 0.0084 -0.4972 -0.0124 -0.4408 -0.0103 -0.0156 -0.0131 0.0207 -0.0041 -0.0006 470. (0.21109) BD*( 2) C 19 - O 36 ( 70.11%) 0.8373* C 19 s( 0.17%)p99.99( 99.23%)d 3.39( 0.59%) 0.0000 0.0411 0.0080 0.8109 -0.0462 0.3636 -0.0061 0.4477 -0.0018 0.0268 0.0174 0.0368 -0.0501 0.0324 ( 29.89%) -0.5467* O 36 s( 0.21%)p99.99( 99.65%)d 0.70( 0.15%) -0.0000 0.0457 0.0006 0.8674 0.0023 0.2879 0.0044 0.4015 0.0034 -0.0150 -0.0110 -0.0162 0.0242 -0.0161 471. (0.01690) BD*( 1) C 20 - C 22 ( 49.07%) 0.7005* C 20 s( 28.43%)p 2.52( 71.53%)d 0.00( 0.04%) -0.0001 -0.5332 -0.0081 -0.8339 -0.0026 0.0848 -0.0176 0.1092 0.0213 0.0062 0.0005 0.0004 -0.0165 0.0072 ( 50.93%) -0.7136* C 22 s( 26.80%)p 2.73( 73.15%)d 0.00( 0.05%) -0.0003 -0.5176 -0.0080 0.8403 0.0079 -0.0485 -0.0165 -0.1492 0.0206 0.0016 0.0074 0.0009 -0.0190 0.0092 472. (0.00912) BD*( 1) C 20 - H 25 ( 37.13%) 0.6093* C 20 s( 23.25%)p 3.30( 76.72%)d 0.00( 0.02%) 0.0002 -0.4822 0.0009 0.2460 0.0057 -0.8241 0.0122 0.1653 0.0077 0.0094 -0.0018 0.0022 0.0101 0.0070 ( 62.87%) -0.7929* H 25 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0109 0.0295 -0.0049 473. (0.01286) BD*( 1) C 20 - H 29 ( 36.85%) 0.6071* C 20 s( 22.65%)p 3.41( 77.32%)d 0.00( 0.03%) -0.0002 0.4759 -0.0073 -0.4313 -0.0094 -0.5198 0.0222 -0.5624 -0.0110 0.0122 0.0067 0.0093 -0.0024 -0.0034 ( 63.15%) -0.7947* H 29 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0030 0.0190 0.0167 0.0221 474. (0.02266) BD*( 1) C 21 - C 23 ( 50.33%) 0.7095* C 21 s( 30.82%)p 2.24( 69.13%)d 0.00( 0.04%) 0.0002 0.5552 0.0030 0.8191 0.0087 0.1393 -0.0291 -0.0086 0.0022 0.0076 0.0002 0.0001 0.0165 -0.0105 ( 49.67%) -0.7047* C 23 s( 26.86%)p 2.72( 73.09%)d 0.00( 0.05%) 0.0002 0.5182 0.0105 -0.8470 -0.0056 -0.1079 -0.0210 0.0350 0.0068 0.0042 -0.0010 -0.0003 0.0182 -0.0122 475. (0.01998) BD*( 1) C 21 - H 27 ( 39.01%) 0.6246* C 21 s( 25.60%)p 2.90( 74.36%)d 0.00( 0.03%) -0.0000 0.5057 -0.0181 -0.3582 -0.0120 0.0375 -0.0318 -0.7827 0.0077 0.0001 0.0128 -0.0040 0.0023 0.0128 ( 60.99%) -0.7810* H 27 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0041 0.0160 0.0016 0.0285 476. (0.01221) BD*( 1) C 21 - H 30 ( 38.59%) 0.6212* C 21 s( 24.67%)p 3.05( 75.29%)d 0.00( 0.04%) 0.0001 -0.4967 -0.0033 0.2035 0.0157 0.7540 -0.0209 -0.3771 0.0075 -0.0087 0.0019 0.0136 0.0095 0.0026 ( 61.41%) -0.7836* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0083 -0.0279 0.0127 477. (0.03028) BD*( 1) C 21 - O 35 ( 69.77%) 0.8353* C 21 s( 18.86%)p 4.29( 80.83%)d 0.02( 0.31%) -0.0000 -0.4335 -0.0257 0.3965 0.0279 -0.6379 0.0028 -0.4917 -0.0402 0.0313 0.0227 -0.0364 0.0168 0.0044 ( 30.23%) -0.5498* O 35 s( 30.02%)p 2.33( 69.91%)d 0.00( 0.06%) 0.0002 -0.5479 -0.0015 -0.3678 0.0045 0.5654 0.0112 0.4939 -0.0104 0.0094 0.0157 -0.0137 0.0002 -0.0109 478. (0.01535) BD*( 1) C 22 - C 24 ( 49.79%) 0.7056* C 22 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) -0.0002 -0.5303 -0.0062 -0.4091 -0.0249 0.4308 -0.0122 -0.6039 0.0058 0.0081 -0.0110 0.0136 0.0002 -0.0054 ( 50.21%) -0.7086* C 24 s( 27.59%)p 2.62( 72.37%)d 0.00( 0.04%) -0.0002 -0.5252 -0.0069 0.4406 -0.0216 -0.4048 -0.0205 0.6039 0.0091 0.0082 -0.0144 0.0119 -0.0015 -0.0044 479. (0.01367) BD*( 1) C 22 - H 26 ( 38.52%) 0.6206* C 22 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) -0.0001 0.4749 -0.0074 0.1319 0.0072 -0.3836 0.0173 -0.7805 -0.0043 -0.0025 -0.0039 0.0113 -0.0036 0.0123 ( 61.48%) -0.7841* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0055 0.0122 0.0282 480. (0.01064) BD*( 1) C 22 - H 31 ( 38.16%) 0.6177* C 22 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) 0.0001 -0.4736 0.0041 -0.3285 -0.0026 -0.8148 0.0112 0.0569 0.0129 -0.0110 0.0004 0.0008 0.0112 0.0083 ( 61.84%) -0.7864* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0120 0.0286 -0.0032 481. (0.01672) BD*( 1) C 23 - C 24 ( 49.74%) 0.7052* C 23 s( 28.03%)p 2.57( 71.93%)d 0.00( 0.04%) -0.0003 -0.5294 -0.0066 -0.2161 -0.0248 -0.8139 0.0045 0.0975 -0.0078 -0.0056 0.0014 0.0048 0.0150 0.0109 ( 50.26%) -0.7090* C 24 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.05%) -0.0003 -0.5241 -0.0070 0.2306 -0.0266 0.8152 0.0125 -0.0779 -0.0114 -0.0107 -0.0003 0.0033 0.0146 0.0109 482. (0.01308) BD*( 1) C 23 - H 28 ( 38.51%) 0.6206* C 23 s( 22.30%)p 3.48( 77.67%)d 0.00( 0.03%) -0.0001 0.4721 -0.0085 0.3213 0.0105 -0.4730 -0.0078 -0.6703 0.0152 -0.0046 -0.0065 0.0138 -0.0038 0.0073 ( 61.49%) -0.7842* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 -0.0129 0.0167 0.0232 483. (0.01312) BD*( 1) C 23 - H 32 ( 38.31%) 0.6190* C 23 s( 22.76%)p 3.39( 77.21%)d 0.00( 0.03%) -0.0001 0.4771 -0.0052 0.3625 0.0045 -0.3184 -0.0059 0.7341 -0.0163 -0.0049 0.0096 -0.0088 0.0006 0.0103 ( 61.69%) -0.7854* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0134 0.0116 -0.0257 484. (0.01114) BD*( 1) C 24 - H 33 ( 38.08%) 0.6171* C 24 s( 22.66%)p 3.41( 77.31%)d 0.00( 0.03%) 0.0001 -0.4760 0.0011 -0.8587 0.0097 -0.0453 -0.0073 0.1826 -0.0148 -0.0014 0.0060 -0.0000 -0.0146 0.0073 ( 61.92%) -0.7869* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0305 0.0023 -0.0054 485. (0.01589) BD*( 1) C 24 - H 34 ( 38.47%) 0.6203* C 24 s( 22.18%)p 3.51( 77.79%)d 0.00( 0.04%) 0.0001 -0.4708 0.0106 0.1183 -0.0256 -0.4103 -0.0031 -0.7713 -0.0003 0.0027 0.0051 -0.0134 0.0020 -0.0116 ( 61.53%) -0.7844* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0037 -0.0021 0.0142 0.0278 486. (0.06366) BD*( 1) C 37 - C 38 ( 52.09%) 0.7218* C 37 s( 40.41%)p 1.47( 59.53%)d 0.00( 0.06%) 0.0001 0.6346 -0.0379 -0.6615 0.0277 -0.3954 -0.0193 0.0060 -0.0152 0.0166 -0.0009 -0.0006 0.0144 -0.0084 ( 47.91%) -0.6921* C 38 s( 25.70%)p 2.89( 74.25%)d 0.00( 0.06%) 0.0002 0.5069 0.0034 0.7320 0.0122 0.4539 -0.0108 0.0069 -0.0167 0.0199 -0.0002 -0.0001 0.0085 -0.0096 487. (0.10522) BD*( 1) C 37 - O 53 ( 70.20%) 0.8379* C 37 s( 26.75%)p 2.73( 72.92%)d 0.01( 0.33%) -0.0001 0.5171 0.0114 -0.0142 0.0325 0.8515 0.0425 0.0326 -0.0046 -0.0106 -0.0003 0.0045 -0.0515 -0.0225 ( 29.80%) -0.5459* O 53 s( 33.79%)p 1.96( 66.14%)d 0.00( 0.07%) -0.0001 0.5813 0.0022 0.0234 0.0089 -0.8124 -0.0059 -0.0250 -0.0013 0.0088 -0.0002 -0.0000 -0.0212 -0.0131 488. (0.02110) BD*( 1) C 37 - O 54 ( 67.24%) 0.8200* C 37 s( 32.51%)p 2.07( 67.29%)d 0.01( 0.20%) -0.0002 0.5676 0.0536 0.7453 0.0603 -0.3352 -0.0133 0.0361 -0.0029 -0.0291 0.0019 -0.0016 0.0284 -0.0186 ( 32.76%) -0.5723* O 54 s( 44.42%)p 1.25( 55.50%)d 0.00( 0.09%) 0.0000 0.6662 0.0175 -0.6580 -0.0148 0.3322 0.0093 0.1066 0.0024 -0.0212 -0.0046 0.0021 0.0154 -0.0125 489. (0.19923) BD*( 2) C 37 - O 54 ( 69.29%) 0.8324* C 37 s( 0.19%)p99.99( 99.23%)d 3.08( 0.58%) 0.0000 -0.0415 -0.0127 -0.0216 -0.0059 -0.0133 0.0003 0.9951 -0.0371 -0.0013 0.0677 -0.0343 -0.0025 -0.0056 ( 30.71%) -0.5542* O 54 s( 0.25%)p99.99( 99.60%)d 0.61( 0.15%) 0.0000 -0.0496 -0.0011 0.0785 -0.0024 -0.0640 0.0010 0.9928 0.0073 0.0035 -0.0347 0.0164 -0.0015 0.0042 490. (0.01629) BD*( 1) C 38 - C 40 ( 48.72%) 0.6980* C 38 s( 28.11%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0001 -0.5301 -0.0068 0.4137 0.0145 -0.0639 0.0236 -0.7366 0.0032 0.0012 0.0110 -0.0072 -0.0036 -0.0130 ( 51.28%) -0.7161* C 40 s( 26.48%)p 2.78( 73.47%)d 0.00( 0.05%) -0.0004 -0.5145 -0.0085 -0.4287 0.0096 0.0303 0.0233 0.7411 0.0118 -0.0010 0.0175 -0.0011 -0.0049 -0.0138 491. (0.00924) BD*( 1) C 38 - H 43 ( 37.11%) 0.6092* C 38 s( 23.54%)p 3.25( 76.44%)d 0.00( 0.02%) -0.0002 0.4852 0.0000 0.1848 -0.0081 -0.8368 0.0097 -0.1727 -0.0096 -0.0077 -0.0013 0.0064 -0.0102 -0.0063 ( 62.89%) -0.7930* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 -0.0087 0.0299 0.0072 492. (0.01273) BD*( 1) C 38 - H 47 ( 38.13%) 0.6175* C 38 s( 22.56%)p 3.43( 77.41%)d 0.00( 0.03%) -0.0002 0.4749 -0.0064 -0.5077 -0.0011 0.2978 -0.0252 -0.6534 -0.0112 -0.0061 0.0096 -0.0119 0.0002 0.0056 ( 61.87%) -0.7866* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0188 -0.0072 0.0245 493. (0.02287) BD*( 1) C 39 - C 41 ( 49.79%) 0.7056* C 39 s( 31.11%)p 2.21( 68.85%)d 0.00( 0.04%) -0.0002 -0.5578 -0.0011 0.2757 0.0110 0.0909 -0.0282 -0.7767 -0.0012 -0.0016 0.0106 0.0051 -0.0014 -0.0163 ( 50.21%) -0.7086* C 41 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) -0.0002 -0.5137 -0.0115 -0.3185 -0.0004 -0.0545 -0.0208 0.7941 0.0093 0.0004 0.0134 0.0018 -0.0015 -0.0183 494. (0.02153) BD*( 1) C 39 - H 45 ( 39.96%) 0.6322* C 39 s( 24.99%)p 3.00( 74.97%)d 0.00( 0.04%) -0.0000 0.4996 -0.0175 -0.5414 0.0007 -0.3276 0.0293 -0.5901 -0.0131 0.0093 0.0143 0.0087 0.0016 0.0045 ( 60.04%) -0.7748* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0044 0.0205 0.0092 0.0219 495. (0.01239) BD*( 1) C 39 - H 48 ( 38.55%) 0.6209* C 39 s( 24.81%)p 3.03( 75.15%)d 0.00( 0.04%) 0.0001 -0.4981 -0.0033 -0.1750 -0.0061 -0.8253 0.0224 0.1980 0.0114 -0.0088 0.0004 0.0083 0.0139 0.0056 ( 61.45%) -0.7839* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0063 0.0305 -0.0069 496. (0.03073) BD*( 1) C 39 - O 53 ( 69.69%) 0.8348* C 39 s( 19.06%)p 4.23( 80.63%)d 0.02( 0.31%) 0.0000 0.4357 0.0266 0.7713 0.0457 -0.4479 0.0137 -0.0909 -0.0148 -0.0419 -0.0095 0.0059 0.0211 -0.0277 ( 30.31%) -0.5505* O 53 s( 30.27%)p 2.30( 69.67%)d 0.00( 0.06%) -0.0002 0.5502 0.0014 -0.7428 0.0071 0.3691 0.0147 0.0918 -0.0022 -0.0061 -0.0052 0.0006 0.0199 -0.0134 497. (0.01573) BD*( 1) C 40 - C 42 ( 49.43%) 0.7030* C 40 s( 28.39%)p 2.52( 71.57%)d 0.00( 0.04%) -0.0002 -0.5328 -0.0052 -0.2191 0.0106 -0.6683 0.0122 -0.4693 -0.0224 -0.0084 -0.0040 -0.0145 0.0099 0.0013 ( 50.57%) -0.7111* C 42 s( 27.37%)p 2.65( 72.58%)d 0.00( 0.05%) -0.0002 -0.5232 -0.0079 0.2246 0.0106 0.6445 0.0222 0.5089 -0.0203 -0.0071 -0.0060 -0.0163 0.0096 -0.0025 498. (0.01382) BD*( 1) C 40 - H 44 ( 38.64%) 0.6216* C 40 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) -0.0001 0.4753 -0.0065 -0.8626 0.0007 0.0229 -0.0156 -0.1699 0.0098 -0.0006 0.0068 0.0001 0.0142 -0.0083 ( 61.36%) -0.7833* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0308 0.0005 0.0047 499. (0.01102) BD*( 1) C 40 - H 49 ( 38.17%) 0.6178* C 40 s( 22.46%)p 3.45( 77.51%)d 0.00( 0.03%) -0.0001 0.4739 -0.0045 0.1530 -0.0164 -0.7423 0.0043 0.4477 -0.0024 -0.0050 0.0035 -0.0134 -0.0098 -0.0023 ( 61.83%) -0.7863* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0044 0.0264 -0.0159 500. (0.01642) BD*( 1) C 41 - C 42 ( 49.78%) 0.7055* C 41 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0003 -0.5286 -0.0062 -0.1012 0.0053 0.7752 -0.0085 -0.3292 -0.0240 0.0047 0.0005 0.0097 0.0154 0.0067 ( 50.22%) -0.7087* C 42 s( 27.43%)p 2.64( 72.53%)d 0.00( 0.05%) -0.0003 -0.5237 -0.0069 0.1248 0.0049 -0.7580 -0.0178 0.3663 -0.0255 0.0047 -0.0028 0.0144 0.0144 0.0025 501. (0.01354) BD*( 1) C 41 - H 46 ( 38.82%) 0.6230* C 41 s( 22.24%)p 3.50( 77.73%)d 0.00( 0.03%) -0.0001 0.4715 -0.0086 -0.8583 0.0063 0.1988 0.0134 -0.0258 0.0138 -0.0070 0.0044 -0.0015 0.0139 -0.0084 ( 61.18%) -0.7822* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0302 -0.0074 -0.0012 502. (0.01348) BD*( 1) C 41 - H 50 ( 37.21%) 0.6100* C 41 s( 23.38%)p 3.28( 76.59%)d 0.00( 0.03%) 0.0001 -0.4835 0.0055 -0.3882 0.0173 -0.5964 0.0020 -0.5091 0.0025 -0.0092 -0.0075 -0.0116 0.0028 0.0009 ( 62.79%) -0.7924* H 50 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0038 0.0163 0.0213 0.0189 503. (0.01090) BD*( 1) C 42 - H 51 ( 38.08%) 0.6171* C 42 s( 22.51%)p 3.44( 77.46%)d 0.00( 0.03%) 0.0001 -0.4744 0.0007 0.4640 -0.0187 0.0431 0.0007 -0.7464 0.0030 -0.0010 0.0134 0.0012 -0.0045 -0.0099 ( 61.92%) -0.7869* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0148 -0.0014 0.0272 504. (0.01678) BD*( 1) C 42 - H 52 ( 37.82%) 0.6150* C 42 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) 0.0001 -0.4751 0.0114 -0.8471 0.0099 0.0829 -0.0010 -0.2203 -0.0253 0.0035 -0.0056 0.0005 -0.0158 0.0073 ( 62.18%) -0.7885* H 52 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0050 0.0305 -0.0008 0.0106 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 21.4 212.7 23.9 216.9 3.0 161.0 37.0 2.8 2. BD ( 1) C 1 - O 7 110.1 103.2 114.9 100.9 5.2 -- -- -- 3. BD ( 1) C 1 - O 8 123.4 310.1 127.5 308.6 4.3 58.6 132.6 2.9 4. BD ( 2) C 1 - O 8 123.4 310.1 112.9 200.5 92.5 63.6 23.6 88.2 5. BD ( 1) C 2 - C 3 53.4 207.2 55.1 208.2 1.9 127.4 30.0 2.4 6. BD ( 1) C 2 - O 7 130.0 295.7 -- -- -- 48.6 114.3 1.7 7. BD ( 1) C 2 - C 13 122.8 112.0 124.6 111.2 1.9 -- -- -- 8. BD ( 1) C 2 - H 18 54.8 18.5 56.5 18.3 1.7 -- -- -- 9. BD ( 1) C 3 - O 5 74.3 276.7 71.1 272.3 5.3 -- -- -- 10. BD ( 1) C 3 - O 6 70.7 145.2 76.6 153.0 9.5 117.5 317.7 10.7 11. BD ( 2) C 3 - O 6 70.7 145.2 33.9 40.5 81.9 42.1 21.7 84.0 12. BD ( 1) C 4 - O 5 77.2 151.1 -- -- -- 102.4 332.4 1.4 13. BD ( 1) C 4 - C 9 80.5 261.6 79.5 259.8 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 52.8 26.8 50.3 27.7 2.6 -- -- -- 15. BD ( 1) C 9 - H 10 128.5 206.8 126.9 208.8 2.2 -- -- -- 16. BD ( 1) C 9 - H 11 99.1 330.0 98.4 328.0 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 18.6 205.8 19.7 210.2 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 127.9 201.4 129.1 199.3 2.1 -- -- -- 19. BD ( 1) C 13 - H 15 52.6 115.8 54.8 115.3 2.2 -- -- -- 20. BD ( 1) C 13 - H 16 122.9 25.5 123.7 27.4 1.7 -- -- -- 21. BD ( 1) C 19 - C 20 156.6 34.1 155.0 39.7 2.8 21.8 217.3 2.0 22. BD ( 1) C 19 - O 35 68.9 281.2 65.6 279.3 3.7 -- -- -- 23. BD ( 1) C 19 - O 36 55.6 130.1 55.6 135.4 4.4 126.3 303.9 5.4 24. BD ( 2) C 19 - O 36 55.6 130.1 62.1 25.1 85.7 66.2 18.6 87.2 26. BD ( 1) C 20 - H 25 100.0 108.1 101.5 107.2 1.7 -- -- -- 27. BD ( 1) C 20 - H 29 129.0 228.9 130.8 228.5 1.8 -- -- -- 28. BD ( 1) C 21 - C 23 91.7 7.8 90.4 7.6 1.3 87.2 188.6 1.3 29. BD ( 1) C 21 - H 27 155.7 178.3 154.5 179.1 1.3 -- -- -- 30. BD ( 1) C 21 - H 30 65.0 255.0 64.2 253.4 1.7 -- -- -- 31. BD ( 1) C 21 - O 35 55.0 123.6 -- -- -- 125.4 302.2 1.2 32. BD ( 1) C 22 - C 24 45.0 315.8 -- -- -- 135.8 134.6 1.1 35. BD ( 1) C 23 - C 24 96.0 74.9 96.1 73.4 1.5 84.0 256.2 1.2 36. BD ( 1) C 23 - H 28 139.6 303.4 138.3 304.6 1.5 -- -- -- 39. BD ( 1) C 24 - H 34 28.9 105.0 28.8 102.6 1.1 -- -- -- 40. BD ( 1) C 37 - C 38 89.5 210.3 90.7 213.2 3.1 -- -- -- 41. BD ( 1) C 37 - O 53 88.1 92.8 88.2 88.8 3.9 -- -- -- 42. BD ( 1) C 37 - O 54 92.5 334.1 87.8 336.6 5.3 81.8 153.1 5.8 43. BD ( 2) C 37 - O 54 92.5 334.1 178.2 25.2 86.3 174.4 140.4 87.0 45. BD ( 1) C 38 - H 43 102.1 283.8 102.2 282.1 1.7 -- -- -- 46. BD ( 1) C 38 - H 47 138.5 149.8 139.0 151.8 1.4 -- -- -- 47. BD ( 1) C 39 - C 41 21.8 192.2 20.7 192.3 1.1 -- -- -- 48. BD ( 1) C 39 - H 45 132.7 208.5 134.3 208.9 1.7 -- -- -- 49. BD ( 1) C 39 - H 48 103.2 78.7 104.3 77.3 1.8 -- -- -- 51. BD ( 1) C 40 - C 42 54.6 71.7 -- -- -- 124.6 250.6 1.2 54. BD ( 1) C 41 - C 42 66.0 278.3 65.4 277.1 1.3 113.4 99.5 1.2 55. BD ( 1) C 41 - H 46 92.1 166.7 90.8 166.0 1.5 -- -- -- 56. BD ( 1) C 41 - H 50 54.2 56.4 54.1 58.0 1.4 -- -- -- 58. BD ( 1) C 42 - H 52 74.8 354.7 73.7 354.4 1.1 -- -- -- 85. LP ( 1) O 5 -- -- 56.1 216.2 -- -- -- -- 86. LP ( 2) O 5 -- -- 148.2 217.2 -- -- -- -- 87. LP ( 1) O 6 -- -- 70.3 146.0 -- -- -- -- 88. LP ( 2) O 6 -- -- 122.3 68.0 -- -- -- -- 89. LP ( 1) O 7 -- -- 158.6 54.7 -- -- -- -- 90. LP ( 2) O 7 -- -- 104.0 195.6 -- -- -- -- 91. LP ( 1) O 8 -- -- 124.1 310.3 -- -- -- -- 92. LP ( 2) O 8 -- -- 44.2 262.8 -- -- -- -- 93. LP ( 1) O 35 -- -- 23.6 222.2 -- -- -- -- 94. LP ( 2) O 35 -- -- 69.1 18.3 -- -- -- -- 95. LP ( 1) O 36 -- -- 54.6 130.5 -- -- -- -- 96. LP ( 2) O 36 -- -- 134.8 82.6 -- -- -- -- 97. LP ( 1) O 53 -- -- 91.7 34.0 -- -- -- -- 98. LP ( 2) O 53 -- -- 174.4 151.9 -- -- -- -- 99. LP ( 1) O 54 -- -- 92.6 334.3 -- -- -- -- 100. LP ( 2) O 54 -- -- 91.3 243.5 -- -- -- -- 450. BD*( 2) C 1 - O 8 123.4 310.1 112.9 200.5 92.5 63.6 23.6 88.2 457. BD*( 2) C 3 - O 6 70.7 145.2 33.9 40.5 81.9 42.1 21.7 84.0 468. BD*( 1) C 19 - O 35 68.9 281.2 65.6 279.3 3.7 -- -- -- 470. BD*( 2) C 19 - O 36 55.6 130.1 62.1 25.1 85.7 66.2 18.6 87.2 487. BD*( 1) C 37 - O 53 88.1 92.8 88.2 88.8 3.9 -- -- -- 489. BD*( 2) C 37 - O 54 92.5 334.1 178.2 25.2 86.3 174.4 140.4 87.0 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 0.71 1.65 0.031 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.76 2.11 0.036 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.30 2.06 0.046 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.34 1.55 0.041 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.07 1.46 0.035 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.61 1.08 0.023 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 1.04 1.24 0.032 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.24 1.31 0.048 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.21 1.92 0.043 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.57 1.76 0.028 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.04 1.51 0.035 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.05 1.51 0.036 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.73 1.88 0.051 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.07 1.65 0.038 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.18 1.53 0.052 3. BD ( 1) C 1 - O 8 /458. BD*( 1) C 4 - O 5 0.86 1.52 0.033 4. BD ( 2) C 1 - O 8 /450. BD*( 2) C 1 - O 8 0.55 0.56 0.016 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.65 0.79 0.033 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.58 1.02 0.036 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.74 1.70 0.032 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.69 2.10 0.034 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.31 2.05 0.046 5. BD ( 1) C 2 - C 3 /155. RY*( 1) O 7 0.72 2.12 0.035 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.30 1.54 0.040 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.94 1.24 0.031 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.09 1.45 0.035 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.57 1.08 0.022 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.27 1.31 0.049 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 1.11 2.23 0.044 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.22 2.32 0.048 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 3.90 1.62 0.071 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.53 1.60 0.044 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.09 1.00 0.031 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.64 1.46 0.044 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.60 1.38 0.042 7. BD ( 1) C 2 - C 13 /122. RY*( 4) C 3 0.56 1.57 0.027 7. BD ( 1) C 2 - C 13 /156. RY*( 2) O 7 1.53 2.14 0.051 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.85 1.18 0.053 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.20 1.18 0.034 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 0.97 1.27 0.031 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.47 1.18 0.058 7. BD ( 1) C 2 - C 13 /457. BD*( 2) C 3 - O 6 0.67 0.82 0.022 8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 0.91 1.45 0.033 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.65 1.34 0.027 8. BD ( 1) C 2 - H 18 /448. BD*( 1) C 1 - O 7 0.58 1.06 0.022 8. BD ( 1) C 2 - H 18 /452. BD*( 1) C 2 - O 7 0.52 0.93 0.020 8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.52 1.09 0.021 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.54 1.30 0.040 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 6.81 0.70 0.064 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.62 1.16 0.058 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.14 1.97 0.042 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.55 1.76 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.07 1.51 0.036 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.00 1.52 0.035 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.65 1.84 0.049 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.06 1.64 0.038 10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.58 1.51 0.027 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.25 1.51 0.053 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.14 0.81 0.038 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.43 1.04 0.035 11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.54 0.58 0.017 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 1.00 2.27 0.043 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.29 2.34 0.049 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.82 1.62 0.049 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 0.57 1.00 0.022 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 4.04 1.61 0.072 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.60 1.47 0.043 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.39 1.41 0.039 13. BD ( 1) C 4 - C 9 /104. RY*( 4) C 1 0.60 1.66 0.028 13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 0.82 2.06 0.037 13. BD ( 1) C 4 - C 9 /138. RY*( 2) O 5 0.65 2.18 0.034 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.29 1.17 0.035 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.43 1.18 0.058 13. BD ( 1) C 4 - C 9 /450. BD*( 2) C 1 - O 8 0.82 0.81 0.024 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.83 1.18 0.053 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 0.98 1.27 0.031 14. BD ( 1) C 4 - H 17 /101. RY*( 1) C 1 0.56 1.29 0.024 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.84 1.54 0.032 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.72 1.34 0.028 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 0.83 1.31 0.030 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 8.70 0.69 0.072 14. BD ( 1) C 4 - H 17 /455. BD*( 1) C 3 - O 5 0.58 1.06 0.022 14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.57 0.93 0.020 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.51 1.09 0.021 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.52 1.17 0.058 15. BD ( 1) C 9 - H 10 /130. RY*( 3) C 4 0.60 1.81 0.030 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.64 0.90 0.022 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 4.09 1.13 0.061 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.05 0.90 0.072 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.75 1.04 0.064 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.91 0.90 0.026 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.85 0.91 0.025 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 4.06 1.13 0.061 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 6.72 0.91 0.070 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.67 1.04 0.063 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.72 0.91 0.023 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.50 10.65 0.114 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.78 11.62 0.085 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.09 11.14 0.098 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.60 10.80 0.072 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 1.04 10.72 0.097 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.17 10.59 0.100 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.66 11.21 0.077 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.50 10.64 0.114 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.84 11.58 0.088 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.11 11.12 0.099 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.57 10.79 0.070 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 1.03 10.71 0.096 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.26 10.58 0.104 63. CR ( 1) O 5 /120. RY*( 2) C 3 2.10 20.47 0.186 63. CR ( 1) O 5 /123. RY*( 5) C 3 0.71 20.59 0.108 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.61 19.95 0.160 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.73 19.66 0.326 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.66 19.45 0.104 65. CR ( 1) O 7 /102. RY*( 2) C 1 2.27 20.43 0.193 65. CR ( 1) O 7 /105. RY*( 5) C 1 0.78 20.50 0.113 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.38 19.99 0.149 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.89 19.68 0.330 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.68 19.45 0.105 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.79 11.11 0.084 67. CR ( 1) C 9 /182. RY*( 1) H 10 0.60 10.76 0.072 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.77 11.07 0.082 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.56 2.00 0.064 85. LP ( 1) O 5 /123. RY*( 5) C 3 0.98 2.12 0.041 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.89 1.48 0.059 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 3.19 1.10 0.053 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.48 1.09 0.082 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.65 1.34 0.053 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.17 1.13 0.033 85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.72 1.20 0.026 86. LP ( 2) O 5 /121. RY*( 3) C 3 3.36 1.97 0.076 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.59 1.83 0.031 86. LP ( 2) O 5 /131. RY*( 4) C 4 0.61 1.79 0.031 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 3.67 0.85 0.052 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 63.03 0.49 0.158 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 6.28 0.95 0.072 87. LP ( 1) O 6 /119. RY*( 1) C 3 17.80 1.42 0.142 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.82 1.22 0.053 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.24 1.22 0.035 88. LP ( 2) O 6 /120. RY*( 2) C 3 3.74 1.70 0.074 88. LP ( 2) O 6 /123. RY*( 5) C 3 1.91 1.81 0.055 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 24.03 0.79 0.125 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.88 0.66 0.022 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 40.60 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 2.77 1.96 0.066 89. LP ( 1) O 7 /105. RY*( 5) C 1 0.95 2.04 0.040 89. LP ( 1) O 7 /106. RY*( 6) C 1 0.51 2.05 0.029 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.71 1.53 0.058 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.50 1.09 0.082 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.53 1.35 0.053 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 3.20 1.09 0.053 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.21 1.12 0.033 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.76 1.19 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.35 1.98 0.077 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.65 1.92 0.033 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 62.94 0.49 0.156 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 3.80 0.85 0.052 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 6.18 0.95 0.071 91. LP ( 1) O 8 /101. RY*( 1) C 1 18.18 1.45 0.145 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 2.88 1.22 0.054 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.24 1.22 0.035 92. LP ( 2) O 8 /102. RY*( 2) C 1 3.59 1.65 0.071 92. LP ( 2) O 8 /104. RY*( 4) C 1 0.54 1.27 0.024 92. LP ( 2) O 8 /105. RY*( 5) C 1 2.03 1.73 0.055 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 23.94 0.79 0.125 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 40.76 0.79 0.163 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.64 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 1.04 0.66 0.024 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.57 1.50 0.132 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.70 1.43 0.087 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.33 1.17 0.109 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.17 0.24 0.042 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.06 0.46 0.058 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.63 1.48 0.135 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.65 1.34 0.082 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.31 1.15 0.109 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.82 0.23 0.052 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.92 0.45 0.054 457. BD*( 2) C 3 - O 6 /456. BD*( 1) C 3 - O 6 1.79 0.60 0.087 from unit 1 to unit 2 1. BD ( 1) C 1 - C 4 /223. RY*( 1) C 19 0.13 1.43 0.012 1. BD ( 1) C 1 - C 4 /227. RY*( 5) C 19 0.06 1.69 0.009 1. BD ( 1) C 1 - C 4 /234. RY*( 3) C 20 0.12 1.55 0.012 1. BD ( 1) C 1 - C 4 /293. RY*( 1) H 29 0.09 1.33 0.010 4. BD ( 2) C 1 - O 8 /468. BD*( 1) C 19 - O 35 0.09 0.91 0.008 4. BD ( 2) C 1 - O 8 /470. BD*( 2) C 19 - O 36 0.73 0.55 0.019 4. BD ( 2) C 1 - O 8 /473. BD*( 1) C 20 - H 29 0.22 1.01 0.013 4. BD ( 2) C 1 - O 8 /474. BD*( 1) C 21 - C 23 0.06 0.94 0.007 4. BD ( 2) C 1 - O 8 /475. BD*( 1) C 21 - H 27 0.08 1.01 0.008 8. BD ( 1) C 2 - H 18 /470. BD*( 2) C 19 - O 36 0.08 0.69 0.007 91. LP ( 1) O 8 /285. RY*( 1) H 27 0.08 1.31 0.009 91. LP ( 1) O 8 /293. RY*( 1) H 29 0.06 1.33 0.008 91. LP ( 1) O 8 /470. BD*( 2) C 19 - O 36 0.05 0.84 0.006 91. LP ( 1) O 8 /473. BD*( 1) C 20 - H 29 0.23 1.31 0.015 91. LP ( 1) O 8 /474. BD*( 1) C 21 - C 23 0.06 1.23 0.007 91. LP ( 1) O 8 /475. BD*( 1) C 21 - H 27 0.17 1.31 0.013 92. LP ( 2) O 8 /473. BD*( 1) C 20 - H 29 0.23 0.88 0.013 450. BD*( 2) C 1 - O 8 /469. BD*( 1) C 19 - O 36 0.05 0.60 0.015 from unit 1 to unit 3 5. BD ( 1) C 2 - C 3 /417. RY*( 1) H 50 0.06 1.31 0.008 5. BD ( 1) C 2 - C 3 /425. RY*( 1) H 52 0.11 1.36 0.011 11. BD ( 2) C 3 - O 6 /417. RY*( 1) H 50 0.08 1.04 0.008 11. BD ( 2) C 3 - O 6 /494. BD*( 1) C 39 - H 45 0.05 1.02 0.007 11. BD ( 2) C 3 - O 6 /501. BD*( 1) C 41 - H 46 0.06 1.03 0.007 11. BD ( 2) C 3 - O 6 /502. BD*( 1) C 41 - H 50 0.16 1.06 0.011 15. BD ( 1) C 9 - H 10 /489. BD*( 2) C 37 - O 54 0.06 0.67 0.006 85. LP ( 1) O 5 /425. RY*( 1) H 52 0.06 1.24 0.008 85. LP ( 1) O 5 /504. BD*( 1) C 42 - H 52 0.24 1.21 0.015 86. LP ( 2) O 5 /335. RY*( 1) C 37 0.05 1.03 0.007 86. LP ( 2) O 5 /504. BD*( 1) C 42 - H 52 0.07 0.97 0.007 87. LP ( 1) O 6 /417. RY*( 1) H 50 0.13 1.32 0.012 87. LP ( 1) O 6 /501. BD*( 1) C 41 - H 46 0.06 1.31 0.008 87. LP ( 1) O 6 /502. BD*( 1) C 41 - H 50 0.59 1.34 0.025 88. LP ( 2) O 6 /502. BD*( 1) C 41 - H 50 0.09 0.91 0.008 457. BD*( 2) C 3 - O 6 /417. RY*( 1) H 50 0.05 0.46 0.014 from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /101. RY*( 1) C 1 0.07 1.43 0.009 21. BD ( 1) C 19 - C 20 /128. RY*( 1) C 4 0.06 1.59 0.009 21. BD ( 1) C 19 - C 20 /129. RY*( 2) C 4 0.06 1.69 0.009 21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.17 1.28 0.013 24. BD ( 2) C 19 - O 36 /219. RY*( 1) H 18 0.09 1.02 0.009 24. BD ( 2) C 19 - O 36 /448. BD*( 1) C 1 - O 7 0.08 0.93 0.008 24. BD ( 2) C 19 - O 36 /450. BD*( 2) C 1 - O 8 0.69 0.56 0.018 24. BD ( 2) C 19 - O 36 /452. BD*( 1) C 2 - O 7 0.06 0.80 0.006 24. BD ( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.36 1.02 0.017 24. BD ( 2) C 19 - O 36 /460. BD*( 1) C 4 - H 17 0.24 1.02 0.014 95. LP ( 1) O 36 /215. RY*( 1) H 17 0.09 1.29 0.009 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.17 1.30 0.013 95. LP ( 1) O 36 /454. BD*( 1) C 2 - H 18 1.05 1.31 0.033 95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.20 1.31 0.014 96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.14 0.89 0.010 96. LP ( 2) O 36 /460. BD*( 1) C 4 - H 17 0.36 0.89 0.016 470. BD*( 2) C 19 - O 36 /215. RY*( 1) H 17 0.06 0.45 0.014 470. BD*( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.06 0.47 0.014 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.67 1.87 0.032 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 1.00 1.59 0.036 21. BD ( 1) C 19 - C 20 /318. RY*( 2) O 35 0.50 2.11 0.029 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.48 2.03 0.049 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.00 1.44 0.034 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.76 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 1.20 1.29 0.035 22. BD ( 1) C 19 - O 35 /241. RY*( 1) C 21 0.57 2.15 0.031 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 1.03 1.79 0.038 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.53 2.69 0.034 22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.92 1.58 0.034 22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.58 1.58 0.027 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.80 1.86 0.052 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.95 1.66 0.036 23. BD ( 1) C 19 - O 36 /471. BD*( 1) C 20 - C 22 0.73 1.64 0.031 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.30 1.53 0.053 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.59 0.56 0.017 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.56 0.92 0.034 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.88 1.02 0.039 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 0.68 1.62 0.030 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.62 1.72 0.029 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.53 1.16 0.022 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 2.35 1.38 0.051 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 2.09 0.77 0.038 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.64 1.25 0.025 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.70 1.24 0.026 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.63 1.16 0.024 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.13 1.24 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.81 1.26 0.029 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.39 1.03 0.079 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.90 1.28 0.030 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 2.55 1.05 0.046 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.72 1.14 0.026 27. BD ( 1) C 20 - H 29 /227. RY*( 5) C 19 0.71 1.52 0.030 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.67 1.56 0.029 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 1.74 1.28 0.042 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 8.98 0.67 0.072 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.92 1.05 0.028 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.62 1.13 0.024 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.48 1.14 0.037 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.06 1.75 0.038 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.88 2.14 0.039 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.65 1.16 0.025 28. BD ( 1) C 21 - C 23 /476. BD*( 1) C 21 - H 30 0.57 1.28 0.024 28. BD ( 1) C 21 - C 23 /481. BD*( 1) C 23 - C 24 0.83 1.18 0.028 28. BD ( 1) C 21 - C 23 /483. BD*( 1) C 23 - H 32 0.52 1.26 0.023 28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.19 1.27 0.047 29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.74 1.59 0.031 29. BD ( 1) C 21 - H 27 /472. BD*( 1) C 20 - H 25 0.52 1.17 0.022 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.67 0.95 0.023 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.32 1.16 0.055 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.90 1.05 0.058 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 4.01 1.07 0.059 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.23 2.14 0.046 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 1.11 2.56 0.048 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.33 1.60 0.065 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.43 1.45 0.041 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.43 1.53 0.042 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.17 1.67 0.040 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.60 1.14 0.023 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.27 1.26 0.036 32. BD ( 1) C 22 - C 24 /473. BD*( 1) C 20 - H 29 0.57 1.24 0.024 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.55 1.25 0.023 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.74 1.16 0.026 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 2.04 1.24 0.045 32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.67 1.25 0.026 33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 2.79 1.05 0.049 33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.54 1.13 0.022 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 3.99 1.13 0.060 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.77 1.56 0.031 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.64 1.67 0.029 34. BD ( 1) C 22 - H 31 /467. BD*( 1) C 19 - C 20 0.90 1.05 0.028 34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.67 1.14 0.025 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 1.88 1.13 0.041 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 4.99 1.05 0.065 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.02 1.82 0.039 35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.45 1.67 0.044 35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.68 1.16 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 2.00 1.26 0.045 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.80 1.03 0.026 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.71 1.16 0.026 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.89 1.25 0.043 35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.60 1.23 0.024 35. BD ( 1) C 23 - C 24 /483. BD*( 1) C 23 - H 32 0.51 1.24 0.022 35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.58 1.25 0.024 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.45 0.92 0.069 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.53 1.13 0.057 37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.71 1.67 0.031 37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.49 1.13 0.056 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.66 1.05 0.063 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.61 1.42 0.026 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.16 1.03 0.065 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.56 1.05 0.062 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.61 1.55 0.028 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.60 0.66 0.019 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.12 1.12 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.87 1.11 0.059 69. CR ( 1) C 19 /233. RY*( 2) C 20 0.93 11.15 0.091 69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.50 10.76 0.068 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.47 10.66 0.113 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.63 10.86 0.074 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.84 11.42 0.088 70. CR ( 1) C 20 /293. RY*( 1) H 29 0.56 10.76 0.069 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.51 10.88 0.067 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.87 11.27 0.088 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.10 10.69 0.099 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.28 10.58 0.105 72. CR ( 1) C 22 /234. RY*( 3) C 20 0.68 10.99 0.077 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.83 11.05 0.085 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.92 11.05 0.090 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.55 11.04 0.070 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.70 11.16 0.079 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.73 11.50 0.082 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.74 20.33 0.211 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.65 20.62 0.103 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.09 19.88 0.131 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.97 19.67 0.332 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.68 19.47 0.104 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.51 1.86 0.073 93. LP ( 1) O 35 /226. RY*( 4) C 19 0.53 2.14 0.030 93. LP ( 1) O 35 /228. RY*( 6) C 19 0.51 2.28 0.031 93. LP ( 1) O 35 /242. RY*( 2) C 21 2.04 1.40 0.048 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.88 1.10 0.084 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.24 1.32 0.059 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.77 1.10 0.026 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.38 1.17 0.047 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.11 1.19 0.045 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.16 1.94 0.073 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.75 1.81 0.035 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.94 1.91 0.040 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 62.48 0.48 0.154 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.31 0.86 0.069 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.61 0.94 0.054 94. LP ( 2) O 35 /476. BD*( 1) C 21 - H 30 0.50 0.96 0.021 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.71 0.93 0.024 95. LP ( 1) O 36 /223. RY*( 1) C 19 18.54 1.43 0.146 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 3.02 1.23 0.055 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 0.93 1.20 0.030 96. LP ( 2) O 36 /224. RY*( 2) C 19 3.94 1.56 0.072 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.32 1.85 0.061 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 20.75 0.81 0.118 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 40.61 0.78 0.160 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 1.90 0.79 0.143 468. BD*( 1) C 19 - O 35 /226. RY*( 4) C 19 0.55 1.07 0.094 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 1.04 0.98 0.125 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.66 1.61 0.128 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 1.01 1.99 0.177 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 4.36 0.03 0.035 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 1.08 0.12 0.043 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.87 0.10 0.034 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.64 1.46 0.132 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.77 1.34 0.088 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.23 1.19 0.105 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.01 0.36 0.051 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.93 0.46 0.055 from unit 2 to unit 3 None above threshold from unit 3 to unit 1 40. BD ( 1) C 37 - C 38 /104. RY*( 4) C 1 0.06 1.69 0.009 40. BD ( 1) C 37 - C 38 /122. RY*( 4) C 3 0.06 1.59 0.009 43. BD ( 2) C 37 - O 54 /182. RY*( 1) H 10 0.06 1.06 0.007 43. BD ( 2) C 37 - O 54 /461. BD*( 1) C 9 - H 10 0.42 1.04 0.019 49. BD ( 1) C 39 - H 48 /203. RY*( 1) H 14 0.06 1.15 0.007 97. LP ( 1) O 53 /122. RY*( 4) C 3 0.08 1.47 0.010 97. LP ( 1) O 53 /203. RY*( 1) H 14 0.07 1.17 0.008 97. LP ( 1) O 53 /456. BD*( 1) C 3 - O 6 0.10 1.32 0.010 97. LP ( 1) O 53 /457. BD*( 2) C 3 - O 6 0.40 0.72 0.016 97. LP ( 1) O 53 /464. BD*( 1) C 13 - H 14 0.12 1.18 0.011 98. LP ( 2) O 53 /456. BD*( 1) C 3 - O 6 0.08 1.09 0.009 98. LP ( 2) O 53 /457. BD*( 2) C 3 - O 6 0.16 0.49 0.008 99. LP ( 1) O 54 /104. RY*( 4) C 1 0.10 1.70 0.012 99. LP ( 1) O 54 /182. RY*( 1) H 10 0.11 1.34 0.011 99. LP ( 1) O 54 /450. BD*( 2) C 1 - O 8 0.39 0.84 0.017 99. LP ( 1) O 54 /461. BD*( 1) C 9 - H 10 0.77 1.33 0.029 100. LP ( 2) O 54 /450. BD*( 2) C 1 - O 8 0.58 0.42 0.014 487. BD*( 1) C 37 - O 53 /203. RY*( 1) H 14 0.12 0.10 0.014 487. BD*( 1) C 37 - O 53 /455. BD*( 1) C 3 - O 5 0.12 0.02 0.004 489. BD*( 2) C 37 - O 54 /182. RY*( 1) H 10 0.05 0.50 0.014 489. BD*( 2) C 37 - O 54 /461. BD*( 1) C 9 - H 10 0.06 0.48 0.014 from unit 3 to unit 2 None above threshold within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.67 1.84 0.031 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 0.98 1.60 0.035 40. BD ( 1) C 37 - C 38 /429. RY*( 1) O 53 0.62 2.19 0.033 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.62 2.07 0.052 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.08 1.45 0.035 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.76 1.19 0.027 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.68 1.08 0.024 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.46 1.29 0.039 41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.90 2.11 0.039 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.65 1.82 0.031 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.55 2.68 0.034 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.94 1.57 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.60 1.58 0.028 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.77 1.82 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.95 1.66 0.036 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.26 1.53 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.53 0.56 0.016 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 2.15 0.91 0.040 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.52 1.00 0.035 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.62 1.73 0.029 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.64 1.74 0.030 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.56 1.16 0.023 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.33 1.39 0.038 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 4.13 0.78 0.053 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 0.65 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 2.10 1.25 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.81 1.22 0.028 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 6.88 1.03 0.077 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.76 1.29 0.028 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.82 1.06 0.049 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.65 1.14 0.024 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.73 1.57 0.030 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.37 1.30 0.059 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 4.63 0.69 0.053 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.59 1.07 0.023 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.83 1.15 0.041 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.03 1.76 0.038 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.60 2.15 0.032 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.54 1.15 0.023 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.60 1.27 0.025 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.79 1.18 0.027 47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.55 1.28 0.024 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.14 1.27 0.047 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.84 1.59 0.033 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.72 0.95 0.024 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 2.96 1.19 0.053 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.12 1.05 0.060 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 3.91 1.08 0.058 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.14 2.20 0.045 50. BD ( 1) C 39 - O 53 /339. RY*( 5) C 37 0.51 1.95 0.028 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 0.93 2.40 0.042 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.25 1.62 0.065 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.35 1.45 0.039 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.30 1.51 0.040 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.12 1.67 0.039 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.60 1.13 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.48 1.25 0.038 51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.54 1.23 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.56 1.24 0.023 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.69 1.17 0.025 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 1.84 1.27 0.043 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.64 1.25 0.025 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.97 1.05 0.050 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.54 1.11 0.022 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.76 1.15 0.059 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.77 1.60 0.031 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.63 1.61 0.029 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.53 1.05 0.021 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.60 1.14 0.023 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 2.32 1.11 0.045 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.02 1.05 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.76 1.79 0.033 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 0.63 1.15 0.024 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 1.92 1.25 0.044 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.83 1.02 0.026 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.68 1.16 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.90 1.24 0.043 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.59 1.23 0.024 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.58 1.26 0.024 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.60 1.25 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.44 0.92 0.069 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.38 1.14 0.056 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.78 1.61 0.032 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.54 1.10 0.056 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.96 1.04 0.064 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.61 1.42 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.32 1.01 0.066 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.79 1.04 0.063 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.64 1.54 0.028 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.78 0.66 0.021 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.19 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 4.01 1.11 0.060 77. CR ( 1) C 37 /345. RY*( 2) C 38 0.98 11.14 0.093 77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.52 10.76 0.069 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.45 10.65 0.112 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.58 10.83 0.071 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.81 11.48 0.086 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.53 11.67 0.070 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.52 10.89 0.068 79. CR ( 1) C 39 /373. RY*( 3) C 41 0.99 11.17 0.094 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 1.29 10.59 0.105 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.71 11.49 0.081 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.86 11.03 0.087 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.94 11.11 0.091 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.64 11.01 0.075 81. CR ( 1) C 41 /417. RY*( 1) H 50 0.50 10.73 0.066 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.68 11.20 0.078 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.59 11.61 0.074 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.43 20.39 0.200 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.67 20.61 0.105 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.29 19.91 0.143 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.96 19.63 0.332 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.67 19.46 0.104 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.04 1.91 0.069 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.68 2.14 0.034 97. LP ( 1) O 53 /354. RY*( 2) C 39 2.53 1.43 0.054 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.65 1.10 0.082 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.09 1.33 0.058 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.84 1.09 0.027 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.45 1.16 0.048 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.16 1.19 0.046 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.10 1.94 0.073 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.61 1.75 0.031 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.89 1.98 0.039 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 60.14 0.48 0.152 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.41 0.86 0.069 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 4.19 0.92 0.058 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.60 0.93 0.022 99. LP ( 1) O 54 /335. RY*( 1) C 37 18.74 1.39 0.144 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.89 1.23 0.054 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.12 1.20 0.033 100. LP ( 2) O 54 /336. RY*( 2) C 37 4.11 1.62 0.075 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.15 1.84 0.058 100. LP ( 2) O 54 /445. RY*( 8) O 54 0.68 3.42 0.045 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 21.76 0.80 0.120 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 41.82 0.77 0.162 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.81 0.67 0.021 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.82 0.85 0.144 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.57 1.07 0.094 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.92 1.01 0.118 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.67 1.63 0.128 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.94 1.99 0.168 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.88 0.03 0.033 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.07 0.12 0.042 487. BD*( 1) C 37 - O 53 /492. BD*( 1) C 38 - H 47 0.63 0.09 0.027 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.79 0.09 0.030 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.64 1.46 0.136 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.73 1.26 0.086 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.34 1.18 0.112 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.41 0.35 0.060 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.62 0.44 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98352 -0.74851 463(v),173(v),164(v),449(g) 459(g),155(v),111(r),452(v) 223(r),234(r),293(r),227(r) 470(r) 2. BD ( 1) C 1 - O 7 1.99223 -1.01883 111(v),459(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99402 -1.19012 452(v),101(g),447(g),458(v) 4. BD ( 2) C 1 - O 8 1.98767 -0.46189 458(v),460(v),470(r),450(g) 473(r),468(r),475(r),474(r) 5. BD ( 1) C 2 - C 3 1.98347 -0.75013 466(v),146(v),194(v),456(g) 453(g),129(r),155(v),137(v) 458(v),425(r),417(r) 6. BD ( 1) C 2 - O 7 1.98046 -0.90154 449(v),465(v),456(v),106(v) 457(v),102(v) 7. BD ( 1) C 2 - C 13 1.97898 -0.71507 455(v),448(v),119(v),156(v) 451(g),454(g),457(v),122(v) 8. BD ( 1) C 2 - H 18 1.96061 -0.59781 457(v),464(v),456(v),122(v) 195(v),448(v),453(g),452(g) 470(r) 9. BD ( 1) C 3 - O 5 1.99224 -1.02086 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99429 -1.17694 458(v),119(g),451(g),452(v) 11. BD ( 2) C 3 - O 6 1.98917 -0.47811 452(v),454(v),457(g),502(r) 417(r),501(r),494(r) 12. BD ( 1) C 4 - O 5 1.98205 -0.90367 456(v),449(v),462(v),124(v) 120(v),450(v) 13. BD ( 1) C 4 - C 9 1.97875 -0.71125 448(v),455(v),101(v),447(g) 460(g),450(v),137(v),138(v) 104(v) 14. BD ( 1) C 4 - H 17 1.95900 -0.59517 450(v),461(v),104(v),449(v) 174(v),455(v),458(g),101(v) 459(g) 15. BD ( 1) C 9 - H 10 1.98673 -0.56918 460(v),458(v),130(v),489(r) 16. BD ( 1) C 9 - H 11 1.97902 -0.57190 458(v) 17. BD ( 1) C 9 - H 12 1.98472 -0.57326 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98699 -0.57600 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.98003 -0.57813 452(v) 20. BD ( 1) C 13 - H 16 1.98536 -0.57859 451(v),452(v) 59. CR ( 1) C 1 1.99923 -10.31208 452(v) 60. CR ( 1) C 2 1.99897 -10.25051 452(g),448(v),196(v),120(v) 219(v) 61. CR ( 1) C 3 1.99924 -10.31349 458(v),111(v) 62. CR ( 1) C 4 1.99896 -10.24964 458(g),175(v),455(v),102(v) 215(v) 63. CR ( 1) O 5 1.99971 -19.10156 120(v),128(v),123(v) 64. CR ( 1) O 6 1.99976 -18.99174 119(v),451(v) 65. CR ( 1) O 7 1.99970 -19.09796 102(v),110(v),105(v) 66. CR ( 1) O 8 1.99976 -18.98849 101(v),447(v) 67. CR ( 1) C 9 1.99933 -10.16001 129(v),182(v) 68. CR ( 1) C 13 1.99934 -10.16669 111(v) 85. LP ( 1) O 5 1.95549 -0.63262 451(v),447(v),128(v),456(v) 120(v),459(v),123(v),462(r) 504(r),425(r) 86. LP ( 2) O 5 1.79851 -0.39124 457(v),460(v),447(v),121(v) 131(v),126(v),504(r),335(r) 87. LP ( 1) O 6 1.97326 -0.75740 119(v),451(v),455(v),502(r) 417(r),501(r) 88. LP ( 2) O 6 1.84635 -0.32769 455(v),451(v),120(v),123(v) 452(r),458(r),502(r) 89. LP ( 1) O 7 1.95567 -0.63163 447(v),451(v),102(v),110(v) 449(v),453(v),105(v),465(r) 106(v) 90. LP ( 2) O 7 1.80134 -0.39063 450(v),454(v),451(v),103(v) 108(v) 91. LP ( 1) O 8 1.97264 -0.75416 101(v),447(v),448(v),473(r) 475(r),285(r),293(r),470(r) 474(r) 92. LP ( 2) O 8 1.84534 -0.32520 448(v),447(v),102(v),105(v) 458(r),452(r),104(v),473(r) 101. RY*( 1) C 1 0.02094 0.69412 102. RY*( 2) C 1 0.01229 1.32784 103. RY*( 3) C 1 0.00682 1.59405 104. RY*( 4) C 1 0.00426 0.94890 105. RY*( 5) C 1 0.00400 1.40370 106. RY*( 6) C 1 0.00274 1.42193 107. RY*( 7) C 1 0.00100 1.57387 108. RY*( 8) C 1 0.00056 1.52745 109. RY*( 9) C 1 0.00007 1.96105 110. RY*( 1) C 2 0.00444 0.89516 111. RY*( 2) C 2 0.00284 0.90067 112. RY*( 3) C 2 0.00215 1.45350 113. RY*( 4) C 2 0.00183 1.17209 114. RY*( 5) C 2 0.00121 1.66732 115. RY*( 6) C 2 0.00084 1.67968 116. RY*( 7) C 2 0.00062 1.77651 117. RY*( 8) C 2 0.00021 1.67389 118. RY*( 9) C 2 0.00018 1.87807 119. RY*( 1) C 3 0.02093 0.66482 120. RY*( 2) C 3 0.01217 1.37127 121. RY*( 3) C 3 0.00685 1.58057 122. RY*( 4) C 3 0.00430 0.85109 123. RY*( 5) C 3 0.00376 1.48548 124. RY*( 6) C 3 0.00263 1.43477 125. RY*( 7) C 3 0.00091 1.49512 126. RY*( 8) C 3 0.00037 1.43873 127. RY*( 9) C 3 0.00007 1.91921 128. RY*( 1) C 4 0.00463 0.84843 129. RY*( 2) C 4 0.00304 0.95278 130. RY*( 3) C 4 0.00226 1.24135 131. RY*( 4) C 4 0.00180 1.39951 132. RY*( 5) C 4 0.00117 1.70027 133. RY*( 6) C 4 0.00085 1.66171 134. RY*( 7) C 4 0.00063 1.76886 135. RY*( 8) C 4 0.00025 1.69344 136. RY*( 9) C 4 0.00018 1.89132 137. RY*( 1) O 5 0.00281 1.34615 138. RY*( 2) O 5 0.00253 1.46502 139. RY*( 3) O 5 0.00127 2.03629 140. RY*( 4) O 5 0.00068 1.95857 141. RY*( 5) O 5 0.00016 2.84907 142. RY*( 6) O 5 0.00006 2.87385 143. RY*( 7) O 5 0.00004 3.03841 144. RY*( 8) O 5 0.00002 2.85592 145. RY*( 9) O 5 0.00001 2.80540 146. RY*( 1) O 6 0.00198 1.30197 147. RY*( 2) O 6 0.00075 1.25112 148. RY*( 3) O 6 0.00044 2.22781 149. RY*( 4) O 6 0.00016 1.22237 150. RY*( 5) O 6 0.00004 3.27112 151. RY*( 6) O 6 0.00001 2.94181 152. RY*( 7) O 6 0.00001 2.81956 153. RY*( 8) O 6 0.00001 3.05844 154. RY*( 9) O 6 0.00000 2.83780 155. RY*( 1) O 7 0.00288 1.36588 156. RY*( 2) O 7 0.00278 1.42761 157. RY*( 3) O 7 0.00115 2.10980 158. RY*( 4) O 7 0.00063 1.92913 159. RY*( 5) O 7 0.00016 2.87576 160. RY*( 6) O 7 0.00006 2.85432 161. RY*( 7) O 7 0.00004 3.03875 162. RY*( 8) O 7 0.00002 2.82726 163. RY*( 9) O 7 0.00001 2.83431 164. RY*( 1) O 8 0.00194 1.30699 165. RY*( 2) O 8 0.00075 1.26681 166. RY*( 3) O 8 0.00044 2.27440 167. RY*( 4) O 8 0.00016 1.18046 168. RY*( 5) O 8 0.00004 3.28515 169. RY*( 6) O 8 0.00001 2.84918 170. RY*( 7) O 8 0.00001 2.89438 171. RY*( 8) O 8 0.00001 2.96609 172. RY*( 9) O 8 0.00001 2.96493 173. RY*( 1) C 9 0.00413 0.80363 174. RY*( 2) C 9 0.00291 0.74381 175. RY*( 3) C 9 0.00066 0.87347 176. RY*( 4) C 9 0.00017 1.22029 177. RY*( 5) C 9 0.00011 1.87366 178. RY*( 6) C 9 0.00007 1.82883 179. RY*( 7) C 9 0.00002 1.81774 180. RY*( 8) C 9 0.00002 1.81987 181. RY*( 9) C 9 0.00001 1.92621 182. RY*( 1) H 10 0.00275 0.59563 183. RY*( 2) H 10 0.00019 1.83820 184. RY*( 3) H 10 0.00015 1.84637 185. RY*( 4) H 10 0.00004 2.22456 186. RY*( 1) H 11 0.00189 0.56206 187. RY*( 2) H 11 0.00023 1.81003 188. RY*( 3) H 11 0.00015 1.76305 189. RY*( 4) H 11 0.00005 2.25310 190. RY*( 1) H 12 0.00160 0.53802 191. RY*( 2) H 12 0.00020 1.81403 192. RY*( 3) H 12 0.00015 1.80787 193. RY*( 4) H 12 0.00004 2.18396 194. RY*( 1) C 13 0.00430 0.79296 195. RY*( 2) C 13 0.00286 0.74217 196. RY*( 3) C 13 0.00065 0.89292 197. RY*( 4) C 13 0.00016 1.19830 198. RY*( 5) C 13 0.00012 1.83874 199. RY*( 6) C 13 0.00007 1.80130 200. RY*( 7) C 13 0.00001 1.92160 201. RY*( 8) C 13 0.00002 1.84041 202. RY*( 9) C 13 0.00001 1.78692 203. RY*( 1) H 14 0.00286 0.55273 204. RY*( 2) H 14 0.00020 1.81613 205. RY*( 3) H 14 0.00013 1.83054 206. RY*( 4) H 14 0.00005 2.23961 207. RY*( 1) H 15 0.00167 0.54491 208. RY*( 2) H 15 0.00022 1.79937 209. RY*( 3) H 15 0.00016 1.74505 210. RY*( 4) H 15 0.00004 2.22620 211. RY*( 1) H 16 0.00166 0.52999 212. RY*( 2) H 16 0.00020 1.80729 213. RY*( 3) H 16 0.00014 1.80348 214. RY*( 4) H 16 0.00004 2.18735 215. RY*( 1) H 17 0.00525 0.53835 216. RY*( 2) H 17 0.00021 1.85882 217. RY*( 3) H 17 0.00009 2.04561 218. RY*( 4) H 17 0.00005 2.21118 219. RY*( 1) H 18 0.00395 0.55029 220. RY*( 2) H 18 0.00020 1.87753 221. RY*( 3) H 18 0.00012 2.06027 222. RY*( 4) H 18 0.00003 2.16117 447. BD*( 1) C 1 - C 4 0.08189 0.46326 448. BD*( 1) C 1 - O 7 0.09817 0.46512 449. BD*( 1) C 1 - O 8 0.01770 0.71585 450. BD*( 2) C 1 - O 8 0.20727 0.09475 103(g),165(g),458(v),460(v) 108(g),470(r),489(r) 451. BD*( 1) C 2 - C 3 0.08224 0.46186 452. BD*( 1) C 2 - O 7 0.04342 0.33520 453. BD*( 1) C 2 - C 13 0.01096 0.49093 454. BD*( 1) C 2 - H 18 0.02811 0.55756 455. BD*( 1) C 3 - O 5 0.09743 0.46464 456. BD*( 1) C 3 - O 6 0.02083 0.70284 457. BD*( 2) C 3 - O 6 0.20334 0.10296 456(g),121(g),452(v),147(g) 454(v),126(g),489(r),417(r) 458. BD*( 1) C 4 - O 5 0.04545 0.33143 459. BD*( 1) C 4 - C 9 0.01081 0.49468 460. BD*( 1) C 4 - H 17 0.02766 0.55901 461. BD*( 1) C 9 - H 10 0.00969 0.57763 462. BD*( 1) C 9 - H 11 0.00457 0.56676 463. BD*( 1) C 9 - H 12 0.00591 0.56052 464. BD*( 1) C 13 - H 14 0.00782 0.56072 465. BD*( 1) C 13 - H 15 0.00454 0.56126 466. BD*( 1) C 13 - H 16 0.00609 0.55842 ------------------------------- Total Lewis 74.80192 ( 98.4072%) Valence non-Lewis 1.01392 ( 1.3339%) Rydberg non-Lewis 0.19681 ( 0.2589%) ------------------------------- Total unit 1 76.01265 (100.0000%) Charge unit 1 -0.01265 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98695 -0.73940 326(v),479(v),469(g),251(v) 471(g),477(v),241(r),318(v) 215(r),101(r),128(r),129(r) 22. BD ( 1) C 19 - O 35 1.99288 -1.01070 242(v),472(v),476(v),241(v) 245(v) 23. BD ( 1) C 19 - O 36 1.99439 -1.18418 477(v),223(g),467(g),471(v) 24. BD ( 2) C 19 - O 36 1.98748 -0.46505 473(v),471(v),450(r),470(g) 454(r),460(r),219(r),448(r) 452(r) 25. BD ( 1) C 20 - C 22 1.97614 -0.68295 469(v),470(v),484(v),473(g) 227(v),472(g),478(g),268(v) 467(g) 26. BD ( 1) C 20 - H 25 1.97470 -0.57832 468(v),478(v),469(v),223(v) 480(v) 27. BD ( 1) C 20 - H 29 1.96050 -0.57930 470(v),469(v),480(v),478(v) 227(v),250(v),479(v) 28. BD ( 1) C 21 - C 23 1.98735 -0.70910 484(v),268(v),317(v),481(g) 468(v),476(g),483(g) 29. BD ( 1) C 21 - H 27 1.98593 -0.60525 483(v),259(v),477(g),472(r) 30. BD ( 1) C 21 - H 30 1.98230 -0.59944 468(v),481(v) 31. BD ( 1) C 21 - O 35 1.98789 -0.90465 469(v),482(v),224(v),228(v) 32. BD ( 1) C 22 - C 24 1.98485 -0.68939 483(v),233(v),472(v),259(v) 481(g),484(g),471(g),473(v) 480(g) 33. BD ( 1) C 22 - H 26 1.98118 -0.57678 485(v),467(v),473(v) 34. BD ( 1) C 22 - H 31 1.97874 -0.57381 481(v),473(v),467(v),232(v) 472(v),269(v) 35. BD ( 1) C 23 - C 24 1.98219 -0.68848 476(v),480(v),250(v),241(v) 477(v),478(g),474(g),482(g) 484(g),483(g) 36. BD ( 1) C 23 - H 28 1.97309 -0.57817 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97943 -0.57715 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97703 -0.57356 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97723 -0.57208 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99927 -10.31382 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99917 -10.18014 224(v),223(v),293(v),469(v) 71. CR ( 1) C 21 1.99916 -10.24077 477(g),468(v),261(v) 72. CR ( 1) C 22 1.99929 -10.18161 270(v),234(v) 73. CR ( 1) C 23 1.99926 -10.17649 244(v),270(v) 74. CR ( 1) C 24 1.99927 -10.17449 262(v),252(v) 75. CR ( 1) O 35 1.99971 -19.09811 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99975 -18.98845 223(v),467(v) 93. LP ( 1) O 35 1.95852 -0.62279 467(v),224(v),469(v),475(v) 476(v),242(v),474(v),226(v) 228(v) 94. LP ( 2) O 35 1.79840 -0.38560 470(v),474(v),475(v),225(v) 243(v),230(v),482(r) 95. LP ( 1) O 36 1.96888 -0.75453 223(v),467(v),454(r),468(v) 460(r),219(r),215(r) 96. LP ( 2) O 36 1.85649 -0.32849 468(v),467(v),224(v),226(v) 477(r),460(r),454(r) 223. RY*( 1) C 19 0.02049 0.67734 224. RY*( 2) C 19 0.01312 1.23549 225. RY*( 3) C 19 0.00662 1.55183 226. RY*( 4) C 19 0.00382 1.51719 227. RY*( 5) C 19 0.00320 0.93958 228. RY*( 6) C 19 0.00251 1.65899 229. RY*( 7) C 19 0.00109 1.42947 230. RY*( 8) C 19 0.00052 1.42724 231. RY*( 9) C 19 0.00007 1.98483 232. RY*( 1) C 20 0.00324 0.98783 233. RY*( 2) C 20 0.00254 0.83916 234. RY*( 3) C 20 0.00148 0.80457 235. RY*( 4) C 20 0.00071 1.50009 236. RY*( 5) C 20 0.00033 1.71960 237. RY*( 6) C 20 0.00013 1.89830 238. RY*( 7) C 20 0.00008 1.88474 239. RY*( 8) C 20 0.00004 1.62808 240. RY*( 9) C 20 0.00004 2.03774 241. RY*( 1) C 21 0.00403 1.13460 242. RY*( 2) C 21 0.00367 0.77876 243. RY*( 3) C 21 0.00193 1.52857 244. RY*( 4) C 21 0.00135 0.87514 245. RY*( 5) C 21 0.00098 1.67512 246. RY*( 6) C 21 0.00034 1.76143 247. RY*( 7) C 21 0.00024 1.84366 248. RY*( 8) C 21 0.00004 1.44615 249. RY*( 9) C 21 0.00002 1.87413 250. RY*( 1) C 22 0.00502 0.98103 251. RY*( 2) C 22 0.00241 0.84778 252. RY*( 3) C 22 0.00113 0.98270 253. RY*( 4) C 22 0.00068 1.49265 254. RY*( 5) C 22 0.00042 1.65174 255. RY*( 6) C 22 0.00014 1.73736 256. RY*( 7) C 22 0.00002 1.87196 257. RY*( 8) C 22 0.00002 1.59549 258. RY*( 9) C 22 0.00002 1.92693 259. RY*( 1) C 23 0.00443 0.98048 260. RY*( 2) C 23 0.00202 0.84202 261. RY*( 3) C 23 0.00118 1.02968 262. RY*( 4) C 23 0.00088 1.32060 263. RY*( 5) C 23 0.00030 1.64341 264. RY*( 6) C 23 0.00011 1.85613 265. RY*( 7) C 23 0.00008 1.73388 266. RY*( 8) C 23 0.00002 1.77059 267. RY*( 9) C 23 0.00001 1.87313 268. RY*( 1) C 24 0.00458 1.03813 269. RY*( 2) C 24 0.00176 1.09301 270. RY*( 3) C 24 0.00100 0.86831 271. RY*( 4) C 24 0.00056 1.49079 272. RY*( 5) C 24 0.00031 1.54456 273. RY*( 6) C 24 0.00017 1.79787 274. RY*( 7) C 24 0.00005 1.90039 275. RY*( 8) C 24 0.00002 1.81153 276. RY*( 9) C 24 0.00002 1.61233 277. RY*( 1) H 25 0.00244 0.49853 278. RY*( 2) H 25 0.00019 1.82638 279. RY*( 3) H 25 0.00012 1.86288 280. RY*( 4) H 25 0.00004 2.24604 281. RY*( 1) H 26 0.00227 0.49991 282. RY*( 2) H 26 0.00017 1.87449 283. RY*( 3) H 26 0.00014 1.78603 284. RY*( 4) H 26 0.00004 2.23536 285. RY*( 1) H 27 0.00275 0.55177 286. RY*( 2) H 27 0.00020 1.85573 287. RY*( 3) H 27 0.00015 1.88626 288. RY*( 4) H 27 0.00002 2.16402 289. RY*( 1) H 28 0.00216 0.50318 290. RY*( 2) H 28 0.00019 1.88769 291. RY*( 3) H 28 0.00015 1.77247 292. RY*( 4) H 28 0.00004 2.22265 293. RY*( 1) H 29 0.00280 0.57846 294. RY*( 2) H 29 0.00020 1.83109 295. RY*( 3) H 29 0.00021 1.89539 296. RY*( 4) H 29 0.00005 2.25530 297. RY*( 1) H 30 0.00142 0.46302 298. RY*( 2) H 30 0.00021 1.85470 299. RY*( 3) H 30 0.00011 1.84554 300. RY*( 4) H 30 0.00003 2.15455 301. RY*( 1) H 31 0.00193 0.50322 302. RY*( 2) H 31 0.00020 1.84837 303. RY*( 3) H 31 0.00013 1.79909 304. RY*( 4) H 31 0.00004 2.23374 305. RY*( 1) H 32 0.00243 0.49002 306. RY*( 2) H 32 0.00019 1.87090 307. RY*( 3) H 32 0.00012 1.78295 308. RY*( 4) H 32 0.00004 2.23416 309. RY*( 1) H 33 0.00189 0.48785 310. RY*( 2) H 33 0.00019 1.84069 311. RY*( 3) H 33 0.00013 1.80824 312. RY*( 4) H 33 0.00004 2.24394 313. RY*( 1) H 34 0.00245 0.53618 314. RY*( 2) H 34 0.00019 1.84213 315. RY*( 3) H 34 0.00012 1.78135 316. RY*( 4) H 34 0.00004 2.25937 317. RY*( 1) O 35 0.00242 1.43573 318. RY*( 2) O 35 0.00195 1.37390 319. RY*( 3) O 35 0.00122 2.05730 320. RY*( 4) O 35 0.00033 2.32135 321. RY*( 5) O 35 0.00016 2.80502 322. RY*( 6) O 35 0.00009 2.43759 323. RY*( 7) O 35 0.00002 3.02340 324. RY*( 8) O 35 0.00001 2.80038 325. RY*( 9) O 35 0.00001 2.85461 326. RY*( 1) O 36 0.00208 1.28764 327. RY*( 2) O 36 0.00073 1.28258 328. RY*( 3) O 36 0.00035 2.23872 329. RY*( 4) O 36 0.00018 1.20866 330. RY*( 5) O 36 0.00005 3.28247 331. RY*( 6) O 36 0.00001 2.87814 332. RY*( 7) O 36 0.00001 2.85310 333. RY*( 8) O 36 0.00001 2.96666 334. RY*( 9) O 36 0.00001 2.96022 467. BD*( 1) C 19 - C 20 0.06214 0.47798 468. BD*( 1) C 19 - O 35 0.10238 0.44947 471(v),477(g),467(g),224(g) 229(g),322(g),472(v),475(v) 319(g),226(g) 469. BD*( 1) C 19 - O 36 0.02131 0.69849 470. BD*( 2) C 19 - O 36 0.21109 0.09051 225(g),327(g),471(v),473(v) 230(g),450(r),215(r),454(r) 471. BD*( 1) C 20 - C 22 0.01690 0.45265 472. BD*( 1) C 20 - H 25 0.00912 0.56907 473. BD*( 1) C 20 - H 29 0.01286 0.55251 474. BD*( 1) C 21 - C 23 0.02266 0.47315 475. BD*( 1) C 21 - H 27 0.01998 0.55091 476. BD*( 1) C 21 - H 30 0.01221 0.57022 477. BD*( 1) C 21 - O 35 0.03028 0.34325 478. BD*( 1) C 22 - C 24 0.01535 0.47330 479. BD*( 1) C 22 - H 26 0.01367 0.54895 480. BD*( 1) C 22 - H 31 0.01064 0.55839 481. BD*( 1) C 23 - C 24 0.01672 0.47361 482. BD*( 1) C 23 - H 28 0.01308 0.54202 483. BD*( 1) C 23 - H 32 0.01312 0.55403 484. BD*( 1) C 24 - H 33 0.01114 0.55995 485. BD*( 1) C 24 - H 34 0.01589 0.55026 ------------------------------- Total Lewis 61.22741 ( 98.7638%) Valence non-Lewis 0.63052 ( 1.0171%) Rydberg non-Lewis 0.13583 ( 0.2191%) ------------------------------- Total unit 2 61.99375 (100.0000%) Charge unit 2 0.00625 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98657 -0.73658 438(v),498(v),488(g),363(v) 490(g),496(v),353(r),429(v) 122(r),104(r) 41. BD ( 1) C 37 - O 53 1.99298 -1.00147 491(v),353(v),354(v),495(v) 357(v) 42. BD ( 1) C 37 - O 54 1.99476 -1.18113 496(v),335(g),486(g) 43. BD ( 2) C 37 - O 54 1.98967 -0.46060 490(v),492(v),489(g),461(r) 182(r) 44. BD ( 1) C 38 - C 40 1.97352 -0.67980 489(v),503(v),488(v),491(g) 492(g),380(v),339(v),497(g) 486(g) 45. BD ( 1) C 38 - H 43 1.97573 -0.58127 487(v),497(v),335(v),488(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96787 -0.58804 489(v),488(v),499(v),362(v) 497(v) 47. BD ( 1) C 39 - C 41 1.98748 -0.70058 503(v),380(v),500(g),495(g) 429(v),487(v),502(g) 48. BD ( 1) C 39 - H 45 1.98656 -0.60618 502(v),371(v),496(g) 49. BD ( 1) C 39 - H 48 1.98249 -0.59727 487(v),500(v),203(r) 50. BD ( 1) C 39 - O 53 1.98842 -0.90423 488(v),501(v),336(v),340(v) 339(v) 51. BD ( 1) C 40 - C 42 1.98510 -0.68284 502(v),491(v),345(v),371(v) 500(g),503(g),490(g),499(g) 498(g) 52. BD ( 1) C 40 - H 44 1.98119 -0.57469 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97881 -0.57052 500(v),492(v),344(v),381(v) 491(v),486(v) 54. BD ( 1) C 41 - C 42 1.98200 -0.67772 495(v),499(v),362(v),496(v) 353(v),497(g),493(g),503(g) 501(g),502(g) 55. BD ( 1) C 41 - H 46 1.97310 -0.56914 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97770 -0.56238 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97592 -0.56310 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97591 -0.55986 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.30858 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99919 -10.18253 336(v),335(v),488(v),365(v) 79. CR ( 1) C 39 1.99917 -10.24021 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99929 -10.17886 382(v),347(v) 81. CR ( 1) C 41 1.99926 -10.16524 356(v),382(v),417(v) 82. CR ( 1) C 42 1.99926 -10.16408 364(v),374(v) 83. CR ( 1) O 53 1.99972 -19.09665 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99975 -18.98250 335(v),486(v) 97. LP ( 1) O 53 1.95600 -0.61826 486(v),488(v),336(v),354(v) 494(v),495(v),493(v),338(v) 457(r),464(r),456(r),122(r) 203(r) 98. LP ( 2) O 53 1.80362 -0.38253 489(v),493(v),494(v),337(v) 355(v),342(v),501(r),457(r) 456(r) 99. LP ( 1) O 54 1.96915 -0.74749 335(v),486(v),487(v),461(r) 450(r),182(r),104(r) 100. LP ( 2) O 54 1.85101 -0.32105 487(v),486(v),336(v),338(v) 496(r),445(g),450(r) 335. RY*( 1) C 37 0.02119 0.64367 336. RY*( 2) C 37 0.01279 1.29577 337. RY*( 3) C 37 0.00651 1.55704 338. RY*( 4) C 37 0.00366 1.51784 339. RY*( 5) C 37 0.00322 1.04718 340. RY*( 6) C 37 0.00236 1.49847 341. RY*( 7) C 37 0.00106 1.45593 342. RY*( 8) C 37 0.00026 1.36281 343. RY*( 9) C 37 0.00005 1.90144 344. RY*( 1) C 38 0.00324 1.02572 345. RY*( 2) C 38 0.00247 0.82998 346. RY*( 3) C 38 0.00094 1.36299 347. RY*( 4) C 38 0.00045 1.30775 348. RY*( 5) C 38 0.00030 1.47111 349. RY*( 6) C 38 0.00012 1.84068 350. RY*( 7) C 38 0.00008 1.81827 351. RY*( 8) C 38 0.00004 1.99820 352. RY*( 9) C 38 0.00002 1.54472 353. RY*( 1) C 39 0.00405 1.10760 354. RY*( 2) C 39 0.00369 0.81377 355. RY*( 3) C 39 0.00191 1.60245 356. RY*( 4) C 39 0.00123 0.94679 357. RY*( 5) C 39 0.00101 1.68195 358. RY*( 6) C 39 0.00029 1.71997 359. RY*( 7) C 39 0.00026 1.76784 360. RY*( 8) C 39 0.00004 1.46940 361. RY*( 9) C 39 0.00002 1.82285 362. RY*( 1) C 40 0.00494 0.97826 363. RY*( 2) C 40 0.00236 0.86336 364. RY*( 3) C 40 0.00105 1.03298 365. RY*( 4) C 40 0.00069 1.48867 366. RY*( 5) C 40 0.00039 1.61634 367. RY*( 6) C 40 0.00015 1.74254 368. RY*( 7) C 40 0.00003 1.81384 369. RY*( 8) C 40 0.00001 1.81934 370. RY*( 9) C 40 0.00002 1.73301 371. RY*( 1) C 41 0.00465 0.98334 372. RY*( 2) C 41 0.00210 0.85371 373. RY*( 3) C 41 0.00121 0.93291 374. RY*( 4) C 41 0.00086 1.44752 375. RY*( 5) C 41 0.00032 1.66622 376. RY*( 6) C 41 0.00010 1.91099 377. RY*( 7) C 41 0.00010 1.78473 378. RY*( 8) C 41 0.00004 1.78189 379. RY*( 9) C 41 0.00002 1.84069 380. RY*( 1) C 42 0.00444 1.05602 381. RY*( 2) C 42 0.00191 1.04440 382. RY*( 3) C 42 0.00123 0.84949 383. RY*( 4) C 42 0.00054 1.50173 384. RY*( 5) C 42 0.00032 1.60852 385. RY*( 6) C 42 0.00017 1.83237 386. RY*( 7) C 42 0.00004 1.76806 387. RY*( 8) C 42 0.00005 1.95195 388. RY*( 9) C 42 0.00002 1.69071 389. RY*( 1) H 43 0.00236 0.48290 390. RY*( 2) H 43 0.00019 1.82023 391. RY*( 3) H 43 0.00011 1.84306 392. RY*( 4) H 43 0.00004 2.23224 393. RY*( 1) H 44 0.00233 0.49600 394. RY*( 2) H 44 0.00018 1.87882 395. RY*( 3) H 44 0.00014 1.79065 396. RY*( 4) H 44 0.00004 2.23510 397. RY*( 1) H 45 0.00268 0.52432 398. RY*( 2) H 45 0.00023 1.85398 399. RY*( 3) H 45 0.00015 1.84517 400. RY*( 4) H 45 0.00002 2.15829 401. RY*( 1) H 46 0.00223 0.51110 402. RY*( 2) H 46 0.00018 1.89156 403. RY*( 3) H 46 0.00015 1.79495 404. RY*( 4) H 46 0.00003 2.22680 405. RY*( 1) H 47 0.00168 0.53961 406. RY*( 2) H 47 0.00021 1.86956 407. RY*( 3) H 47 0.00018 1.80229 408. RY*( 4) H 47 0.00004 2.21852 409. RY*( 1) H 48 0.00162 0.47619 410. RY*( 2) H 48 0.00019 1.86548 411. RY*( 3) H 48 0.00011 1.84385 412. RY*( 4) H 48 0.00003 2.14603 413. RY*( 1) H 49 0.00204 0.50284 414. RY*( 2) H 49 0.00019 1.85568 415. RY*( 3) H 49 0.00013 1.79910 416. RY*( 4) H 49 0.00004 2.23964 417. RY*( 1) H 50 0.00288 0.56370 418. RY*( 2) H 50 0.00020 1.90874 419. RY*( 3) H 50 0.00011 1.80213 420. RY*( 4) H 50 0.00004 2.27024 421. RY*( 1) H 51 0.00181 0.50015 422. RY*( 2) H 51 0.00020 1.85877 423. RY*( 3) H 51 0.00014 1.82406 424. RY*( 4) H 51 0.00004 2.25175 425. RY*( 1) H 52 0.00419 0.60824 426. RY*( 2) H 52 0.00019 1.88007 427. RY*( 3) H 52 0.00011 1.80670 428. RY*( 4) H 52 0.00005 2.30522 429. RY*( 1) O 53 0.00225 1.45090 430. RY*( 2) O 53 0.00200 1.37679 431. RY*( 3) O 53 0.00137 2.07888 432. RY*( 4) O 53 0.00035 2.26283 433. RY*( 5) O 53 0.00016 2.86751 434. RY*( 6) O 53 0.00010 2.44298 435. RY*( 7) O 53 0.00003 3.03301 436. RY*( 8) O 53 0.00001 2.78546 437. RY*( 9) O 53 0.00001 2.86333 438. RY*( 1) O 54 0.00231 1.33119 439. RY*( 2) O 54 0.00078 1.27984 440. RY*( 3) O 54 0.00036 2.16381 441. RY*( 4) O 54 0.00021 1.22415 442. RY*( 5) O 54 0.00005 3.30410 443. RY*( 6) O 54 0.00001 2.94475 444. RY*( 7) O 54 0.00001 2.77652 445. RY*( 8) O 54 0.00001 3.09530 446. RY*( 9) O 54 0.00000 2.88139 486. BD*( 1) C 37 - C 38 0.06366 0.47798 487. BD*( 1) C 37 - O 53 0.10522 0.44847 490(v),496(g),486(g),336(g) 491(v),434(g),341(g),431(g) 494(v),492(v),338(g),203(r) 455(r) 488. BD*( 1) C 37 - O 54 0.02110 0.71190 489. BD*( 2) C 37 - O 54 0.19923 0.10045 337(g),439(g),490(v),342(g) 492(v),450(r),457(r),461(r) 182(r) 490. BD*( 1) C 38 - C 40 0.01629 0.45042 491. BD*( 1) C 38 - H 43 0.00924 0.56865 492. BD*( 1) C 38 - H 47 0.01273 0.53698 493. BD*( 1) C 39 - C 41 0.02287 0.47519 494. BD*( 1) C 39 - H 45 0.02153 0.53876 495. BD*( 1) C 39 - H 48 0.01239 0.57407 496. BD*( 1) C 39 - O 53 0.03073 0.34601 497. BD*( 1) C 40 - C 42 0.01573 0.47951 498. BD*( 1) C 40 - H 44 0.01382 0.55104 499. BD*( 1) C 40 - H 49 0.01102 0.56106 500. BD*( 1) C 41 - C 42 0.01642 0.48428 501. BD*( 1) C 41 - H 46 0.01354 0.54791 502. BD*( 1) C 41 - H 50 0.01348 0.58317 503. BD*( 1) C 42 - H 51 0.01090 0.56848 504. BD*( 1) C 42 - H 52 0.01678 0.57495 ------------------------------- Total Lewis 61.23046 ( 98.7690%) Valence non-Lewis 0.62668 ( 1.0109%) Rydberg non-Lewis 0.13646 ( 0.2201%) ------------------------------- Total unit 3 61.99360 (100.0000%) Charge unit 3 0.00640 Leave Link 607 at Tue Nov 26 22:02:58 2024, MaxMem= 104857600 cpu: 42.5 elap: 2.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from NBOs localized on atoms: 36 to NBOs localized on atoms: 2 18 (NBOs in common to the two groups of atoms left out) Zero delocalization from NBOs localized on atoms: 2 18 to NBOs localized on atoms: 36 (NBOs in common to the two groups of atoms left out) Deletion of the NBO Fock matrix elements between orbitals: 76 95 96 and orbitals: 110 111 112 113 114 115 116 117 118 219 220 221 222 454 Deletion of the NBO Fock matrix elements between orbitals: 8 60 and orbitals: 326 327 328 329 330 331 332 333 334 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98352 1.98351 -0.00000 2. BD ( 1) C 1 O 7 1.99223 1.99223 0.00000 3. BD ( 1) C 1 O 8 1.99402 1.99402 -0.00000 4. BD ( 2) C 1 O 8 1.98767 1.98768 0.00001 5. BD ( 1) C 2 C 3 1.98347 1.98347 0.00000 6. BD ( 1) C 2 O 7 1.98046 1.98046 0.00000 7. BD ( 1) C 2 C 13 1.97898 1.97899 0.00001 8. BD ( 1) C 2 H 18 1.96061 1.96070 0.00009 9. BD ( 1) C 3 O 5 1.99224 1.99224 -0.00000 10. BD ( 1) C 3 O 6 1.99429 1.99429 -0.00000 11. BD ( 2) C 3 O 6 1.98917 1.98915 -0.00003 12. BD ( 1) C 4 O 5 1.98205 1.98204 -0.00000 13. BD ( 1) C 4 C 9 1.97875 1.97875 -0.00000 14. BD ( 1) C 4 H 17 1.95900 1.95899 -0.00001 15. BD ( 1) C 9 H 10 1.98673 1.98673 -0.00000 16. BD ( 1) C 9 H 11 1.97902 1.97902 -0.00000 17. BD ( 1) C 9 H 12 1.98472 1.98472 -0.00000 18. BD ( 1) C 13 H 14 1.98699 1.98692 -0.00007 19. BD ( 1) C 13 H 15 1.98003 1.98003 -0.00001 20. BD ( 1) C 13 H 16 1.98536 1.98536 -0.00000 21. BD ( 1) C 19 C 20 1.98695 1.98696 0.00001 22. BD ( 1) C 19 O 35 1.99288 1.99294 0.00006 23. BD ( 1) C 19 O 36 1.99439 1.99438 -0.00001 24. BD ( 2) C 19 O 36 1.98748 1.98749 0.00002 25. BD ( 1) C 20 C 22 1.97614 1.97614 0.00000 26. BD ( 1) C 20 H 25 1.97470 1.97470 -0.00000 27. BD ( 1) C 20 H 29 1.96050 1.96050 -0.00000 28. BD ( 1) C 21 C 23 1.98735 1.98734 -0.00000 29. BD ( 1) C 21 H 27 1.98593 1.98593 -0.00000 30. BD ( 1) C 21 H 30 1.98230 1.98232 0.00001 31. BD ( 1) C 21 O 35 1.98789 1.98794 0.00005 32. BD ( 1) C 22 C 24 1.98485 1.98485 0.00000 33. BD ( 1) C 22 H 26 1.98118 1.98118 0.00000 34. BD ( 1) C 22 H 31 1.97874 1.97874 -0.00000 35. BD ( 1) C 23 C 24 1.98219 1.98219 0.00000 36. BD ( 1) C 23 H 28 1.97309 1.97309 -0.00000 37. BD ( 1) C 23 H 32 1.97943 1.97943 0.00000 38. BD ( 1) C 24 H 33 1.97703 1.97703 -0.00000 39. BD ( 1) C 24 H 34 1.97723 1.97723 -0.00000 40. BD ( 1) C 37 C 38 1.98657 1.98657 -0.00000 41. BD ( 1) C 37 O 53 1.99298 1.99298 -0.00000 42. BD ( 1) C 37 O 54 1.99476 1.99476 -0.00000 43. BD ( 2) C 37 O 54 1.98967 1.98967 -0.00000 44. BD ( 1) C 38 C 40 1.97352 1.97352 -0.00000 45. BD ( 1) C 38 H 43 1.97573 1.97573 -0.00000 46. BD ( 1) C 38 H 47 1.96787 1.96787 -0.00000 47. BD ( 1) C 39 C 41 1.98748 1.98748 -0.00000 48. BD ( 1) C 39 H 45 1.98656 1.98656 -0.00000 49. BD ( 1) C 39 H 48 1.98249 1.98249 -0.00000 50. BD ( 1) C 39 O 53 1.98842 1.98842 -0.00000 51. BD ( 1) C 40 C 42 1.98510 1.98510 -0.00000 52. BD ( 1) C 40 H 44 1.98119 1.98119 -0.00000 53. BD ( 1) C 40 H 49 1.97881 1.97881 -0.00000 54. BD ( 1) C 41 C 42 1.98200 1.98200 -0.00000 55. BD ( 1) C 41 H 46 1.97310 1.97310 0.00000 56. BD ( 1) C 41 H 50 1.97770 1.97770 -0.00000 57. BD ( 1) C 42 H 51 1.97592 1.97592 -0.00000 58. BD ( 1) C 42 H 52 1.97591 1.97591 -0.00000 59. CR ( 1) C 1 1.99923 1.99923 -0.00000 60. CR ( 1) C 2 1.99897 1.99897 0.00000 61. CR ( 1) C 3 1.99924 1.99924 -0.00000 62. CR ( 1) C 4 1.99896 1.99896 -0.00000 63. CR ( 1) O 5 1.99971 1.99971 -0.00000 64. CR ( 1) O 6 1.99976 1.99976 0.00000 65. CR ( 1) O 7 1.99970 1.99970 0.00000 66. CR ( 1) O 8 1.99976 1.99976 0.00000 67. CR ( 1) C 9 1.99933 1.99933 0.00000 68. CR ( 1) C 13 1.99934 1.99934 -0.00000 69. CR ( 1) C 19 1.99927 1.99927 0.00000 70. CR ( 1) C 20 1.99917 1.99917 0.00000 71. CR ( 1) C 21 1.99916 1.99916 0.00000 72. CR ( 1) C 22 1.99929 1.99929 0.00000 73. CR ( 1) C 23 1.99926 1.99926 -0.00000 74. CR ( 1) C 24 1.99927 1.99927 0.00000 75. CR ( 1) O 35 1.99971 1.99971 0.00000 76. CR ( 1) O 36 1.99975 1.99976 0.00001 77. CR ( 1) C 37 1.99927 1.99927 0.00000 78. CR ( 1) C 38 1.99919 1.99919 -0.00000 79. CR ( 1) C 39 1.99917 1.99917 0.00000 80. CR ( 1) C 40 1.99929 1.99929 -0.00000 81. CR ( 1) C 41 1.99926 1.99926 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 1.99975 -0.00000 85. LP ( 1) O 5 1.95549 1.95549 0.00000 86. LP ( 2) O 5 1.79851 1.79846 -0.00005 87. LP ( 1) O 6 1.97326 1.97326 -0.00000 88. LP ( 2) O 6 1.84635 1.84634 -0.00001 89. LP ( 1) O 7 1.95567 1.95566 -0.00001 90. LP ( 2) O 7 1.80134 1.80138 0.00004 91. LP ( 1) O 8 1.97264 1.97264 -0.00000 92. LP ( 2) O 8 1.84534 1.84534 -0.00000 93. LP ( 1) O 35 1.95852 1.95852 0.00001 94. LP ( 2) O 35 1.79840 1.79838 -0.00002 95. LP ( 1) O 36 1.96888 1.97263 0.00375 96. LP ( 2) O 36 1.85649 1.85700 0.00051 97. LP ( 1) O 53 1.95600 1.95600 -0.00000 98. LP ( 2) O 53 1.80362 1.80362 -0.00000 99. LP ( 1) O 54 1.96915 1.96915 -0.00000 100. LP ( 2) O 54 1.85101 1.85101 -0.00000 101. RY*( 1) C 1 0.02094 0.02094 0.00000 102. RY*( 2) C 1 0.01229 0.01229 -0.00000 103. RY*( 3) C 1 0.00682 0.00682 0.00000 104. RY*( 4) C 1 0.00426 0.00425 -0.00001 105. RY*( 5) C 1 0.00400 0.00400 -0.00000 106. RY*( 6) C 1 0.00274 0.00272 -0.00001 107. RY*( 7) C 1 0.00100 0.00099 -0.00001 108. RY*( 8) C 1 0.00056 0.00055 -0.00000 109. RY*( 9) C 1 0.00007 0.00007 0.00000 110. RY*( 1) C 2 0.00444 0.00431 -0.00013 111. RY*( 2) C 2 0.00284 0.00276 -0.00008 112. RY*( 3) C 2 0.00215 0.00213 -0.00002 113. RY*( 4) C 2 0.00183 0.00177 -0.00006 114. RY*( 5) C 2 0.00121 0.00119 -0.00002 115. RY*( 6) C 2 0.00084 0.00082 -0.00001 116. RY*( 7) C 2 0.00062 0.00061 -0.00000 117. RY*( 8) C 2 0.00021 0.00020 -0.00002 118. RY*( 9) C 2 0.00018 0.00017 -0.00001 119. RY*( 1) C 3 0.02093 0.02092 -0.00000 120. RY*( 2) C 3 0.01217 0.01217 0.00000 121. RY*( 3) C 3 0.00685 0.00684 -0.00000 122. RY*( 4) C 3 0.00430 0.00429 -0.00001 123. RY*( 5) C 3 0.00376 0.00377 0.00000 124. RY*( 6) C 3 0.00263 0.00263 -0.00000 125. RY*( 7) C 3 0.00091 0.00091 0.00000 126. RY*( 8) C 3 0.00037 0.00037 -0.00000 127. RY*( 9) C 3 0.00007 0.00007 -0.00000 128. RY*( 1) C 4 0.00463 0.00463 0.00001 129. RY*( 2) C 4 0.00304 0.00302 -0.00003 130. RY*( 3) C 4 0.00226 0.00226 -0.00000 131. RY*( 4) C 4 0.00180 0.00180 -0.00000 132. RY*( 5) C 4 0.00117 0.00117 0.00000 133. RY*( 6) C 4 0.00085 0.00085 -0.00000 134. RY*( 7) C 4 0.00063 0.00063 0.00000 135. RY*( 8) C 4 0.00025 0.00025 -0.00000 136. RY*( 9) C 4 0.00018 0.00018 0.00000 137. RY*( 1) O 5 0.00281 0.00281 -0.00000 138. RY*( 2) O 5 0.00253 0.00253 -0.00000 139. RY*( 3) O 5 0.00127 0.00127 0.00000 140. RY*( 4) O 5 0.00068 0.00068 -0.00000 141. RY*( 5) O 5 0.00016 0.00016 0.00000 142. RY*( 6) O 5 0.00006 0.00006 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 0.00000 144. RY*( 8) O 5 0.00002 0.00002 0.00000 145. RY*( 9) O 5 0.00001 0.00001 -0.00000 146. RY*( 1) O 6 0.00198 0.00198 -0.00000 147. RY*( 2) O 6 0.00075 0.00074 -0.00000 148. RY*( 3) O 6 0.00044 0.00044 -0.00000 149. RY*( 4) O 6 0.00016 0.00016 -0.00000 150. RY*( 5) O 6 0.00004 0.00004 -0.00000 151. RY*( 6) O 6 0.00001 0.00001 -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 0.00000 0.00000 0.00000 155. RY*( 1) O 7 0.00288 0.00288 -0.00001 156. RY*( 2) O 7 0.00278 0.00278 -0.00001 157. RY*( 3) O 7 0.00115 0.00115 0.00001 158. RY*( 4) O 7 0.00063 0.00063 0.00000 159. RY*( 5) O 7 0.00016 0.00016 -0.00000 160. RY*( 6) O 7 0.00006 0.00006 -0.00000 161. RY*( 7) O 7 0.00004 0.00004 -0.00000 162. RY*( 8) O 7 0.00002 0.00002 0.00000 163. RY*( 9) O 7 0.00001 0.00001 -0.00000 164. RY*( 1) O 8 0.00194 0.00194 -0.00000 165. RY*( 2) O 8 0.00075 0.00075 -0.00000 166. RY*( 3) O 8 0.00044 0.00044 -0.00000 167. RY*( 4) O 8 0.00016 0.00016 -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 0.00001 0.00001 0.00000 171. RY*( 8) O 8 0.00001 0.00001 -0.00000 172. RY*( 9) O 8 0.00001 0.00001 -0.00000 173. RY*( 1) C 9 0.00413 0.00413 -0.00000 174. RY*( 2) C 9 0.00291 0.00291 -0.00000 175. RY*( 3) C 9 0.00066 0.00066 -0.00000 176. RY*( 4) C 9 0.00017 0.00017 -0.00000 177. RY*( 5) C 9 0.00011 0.00011 -0.00000 178. RY*( 6) C 9 0.00007 0.00007 -0.00000 179. RY*( 7) C 9 0.00002 0.00002 -0.00000 180. RY*( 8) C 9 0.00002 0.00002 0.00000 181. RY*( 9) C 9 0.00001 0.00001 0.00000 182. RY*( 1) H 10 0.00275 0.00275 0.00000 183. RY*( 2) H 10 0.00019 0.00019 -0.00000 184. RY*( 3) H 10 0.00015 0.00015 -0.00000 185. RY*( 4) H 10 0.00004 0.00004 0.00000 186. RY*( 1) H 11 0.00189 0.00189 0.00000 187. RY*( 2) H 11 0.00023 0.00023 -0.00000 188. RY*( 3) H 11 0.00015 0.00015 -0.00000 189. RY*( 4) H 11 0.00005 0.00005 0.00000 190. RY*( 1) H 12 0.00160 0.00160 0.00000 191. RY*( 2) H 12 0.00020 0.00020 0.00000 192. RY*( 3) H 12 0.00015 0.00015 -0.00000 193. RY*( 4) H 12 0.00004 0.00004 -0.00000 194. RY*( 1) C 13 0.00430 0.00430 0.00001 195. RY*( 2) C 13 0.00286 0.00286 -0.00000 196. RY*( 3) C 13 0.00065 0.00064 -0.00000 197. RY*( 4) C 13 0.00016 0.00016 -0.00000 198. RY*( 5) C 13 0.00012 0.00012 -0.00000 199. RY*( 6) C 13 0.00007 0.00007 0.00000 200. RY*( 7) C 13 0.00001 0.00001 -0.00000 201. RY*( 8) C 13 0.00002 0.00002 0.00000 202. RY*( 9) C 13 0.00001 0.00001 0.00000 203. RY*( 1) H 14 0.00286 0.00285 -0.00001 204. RY*( 2) H 14 0.00020 0.00020 -0.00000 205. RY*( 3) H 14 0.00013 0.00013 0.00000 206. RY*( 4) H 14 0.00005 0.00005 -0.00000 207. RY*( 1) H 15 0.00167 0.00167 0.00000 208. RY*( 2) H 15 0.00022 0.00022 -0.00000 209. RY*( 3) H 15 0.00016 0.00016 -0.00000 210. RY*( 4) H 15 0.00004 0.00004 0.00000 211. RY*( 1) H 16 0.00166 0.00165 -0.00001 212. RY*( 2) H 16 0.00020 0.00020 0.00000 213. RY*( 3) H 16 0.00014 0.00014 0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00525 0.00520 -0.00006 216. RY*( 2) H 17 0.00021 0.00021 0.00000 217. RY*( 3) H 17 0.00009 0.00009 0.00000 218. RY*( 4) H 17 0.00005 0.00005 0.00000 219. RY*( 1) H 18 0.00395 0.00311 -0.00084 220. RY*( 2) H 18 0.00020 0.00018 -0.00002 221. RY*( 3) H 18 0.00012 0.00011 -0.00000 222. RY*( 4) H 18 0.00003 0.00003 -0.00000 223. RY*( 1) C 19 0.02049 0.02032 -0.00017 224. RY*( 2) C 19 0.01312 0.01306 -0.00007 225. RY*( 3) C 19 0.00662 0.00661 -0.00000 226. RY*( 4) C 19 0.00382 0.00383 0.00001 227. RY*( 5) C 19 0.00320 0.00320 0.00000 228. RY*( 6) C 19 0.00251 0.00251 -0.00000 229. RY*( 7) C 19 0.00109 0.00109 0.00000 230. RY*( 8) C 19 0.00052 0.00052 -0.00000 231. RY*( 9) C 19 0.00007 0.00007 0.00000 232. RY*( 1) C 20 0.00324 0.00325 0.00002 233. RY*( 2) C 20 0.00254 0.00254 -0.00000 234. RY*( 3) C 20 0.00148 0.00147 -0.00001 235. RY*( 4) C 20 0.00071 0.00071 0.00000 236. RY*( 5) C 20 0.00033 0.00033 0.00000 237. RY*( 6) C 20 0.00013 0.00013 0.00000 238. RY*( 7) C 20 0.00008 0.00008 0.00000 239. RY*( 8) C 20 0.00004 0.00004 -0.00000 240. RY*( 9) C 20 0.00004 0.00004 -0.00000 241. RY*( 1) C 21 0.00403 0.00403 -0.00000 242. RY*( 2) C 21 0.00367 0.00367 -0.00000 243. RY*( 3) C 21 0.00193 0.00193 -0.00000 244. RY*( 4) C 21 0.00135 0.00135 -0.00000 245. RY*( 5) C 21 0.00098 0.00098 -0.00000 246. RY*( 6) C 21 0.00034 0.00034 0.00000 247. RY*( 7) C 21 0.00024 0.00024 -0.00000 248. RY*( 8) C 21 0.00004 0.00004 0.00000 249. RY*( 9) C 21 0.00002 0.00002 0.00000 250. RY*( 1) C 22 0.00502 0.00502 0.00000 251. RY*( 2) C 22 0.00241 0.00241 -0.00000 252. RY*( 3) C 22 0.00113 0.00113 0.00000 253. RY*( 4) C 22 0.00068 0.00068 -0.00000 254. RY*( 5) C 22 0.00042 0.00042 -0.00000 255. RY*( 6) C 22 0.00014 0.00014 0.00000 256. RY*( 7) C 22 0.00002 0.00002 0.00000 257. RY*( 8) C 22 0.00002 0.00002 -0.00000 258. RY*( 9) C 22 0.00002 0.00002 0.00000 259. RY*( 1) C 23 0.00443 0.00443 0.00000 260. RY*( 2) C 23 0.00202 0.00202 0.00000 261. RY*( 3) C 23 0.00118 0.00118 -0.00000 262. RY*( 4) C 23 0.00088 0.00088 -0.00000 263. RY*( 5) C 23 0.00030 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 0.00458 0.00458 -0.00000 269. RY*( 2) C 24 0.00176 0.00176 -0.00000 270. RY*( 3) C 24 0.00100 0.00100 0.00000 271. RY*( 4) C 24 0.00056 0.00056 -0.00000 272. RY*( 5) C 24 0.00031 0.00031 -0.00000 273. RY*( 6) C 24 0.00017 0.00017 -0.00000 274. RY*( 7) C 24 0.00005 0.00005 -0.00000 275. RY*( 8) C 24 0.00002 0.00002 -0.00000 276. RY*( 9) C 24 0.00002 0.00002 0.00000 277. RY*( 1) H 25 0.00244 0.00239 -0.00004 278. RY*( 2) H 25 0.00019 0.00019 0.00000 279. RY*( 3) H 25 0.00012 0.00012 0.00000 280. RY*( 4) H 25 0.00004 0.00004 -0.00000 281. RY*( 1) H 26 0.00227 0.00227 0.00000 282. RY*( 2) H 26 0.00017 0.00017 -0.00000 283. RY*( 3) H 26 0.00014 0.00014 -0.00000 284. RY*( 4) H 26 0.00004 0.00004 0.00000 285. RY*( 1) H 27 0.00275 0.00275 0.00000 286. RY*( 2) H 27 0.00020 0.00020 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 0.00216 0.00216 -0.00000 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 0.00280 0.00279 -0.00000 294. RY*( 2) H 29 0.00020 0.00020 -0.00000 295. RY*( 3) H 29 0.00021 0.00021 -0.00000 296. RY*( 4) H 29 0.00005 0.00005 0.00000 297. RY*( 1) H 30 0.00142 0.00142 0.00000 298. RY*( 2) H 30 0.00021 0.00021 -0.00000 299. RY*( 3) H 30 0.00011 0.00011 0.00000 300. RY*( 4) H 30 0.00003 0.00003 0.00000 301. RY*( 1) H 31 0.00193 0.00193 0.00000 302. RY*( 2) H 31 0.00020 0.00020 0.00000 303. RY*( 3) H 31 0.00013 0.00013 0.00000 304. RY*( 4) H 31 0.00004 0.00004 0.00000 305. RY*( 1) H 32 0.00243 0.00243 -0.00000 306. RY*( 2) H 32 0.00019 0.00019 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 0.00189 0.00189 -0.00000 310. RY*( 2) H 33 0.00019 0.00019 -0.00000 311. RY*( 3) H 33 0.00013 0.00013 -0.00000 312. RY*( 4) H 33 0.00004 0.00004 -0.00000 313. RY*( 1) H 34 0.00245 0.00245 0.00000 314. RY*( 2) H 34 0.00019 0.00019 0.00000 315. RY*( 3) H 34 0.00012 0.00012 0.00000 316. RY*( 4) H 34 0.00004 0.00004 0.00000 317. RY*( 1) O 35 0.00242 0.00242 0.00000 318. RY*( 2) O 35 0.00195 0.00196 0.00000 319. RY*( 3) O 35 0.00122 0.00123 0.00000 320. RY*( 4) O 35 0.00033 0.00033 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 0.00002 0.00002 -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 0.00208 0.00207 -0.00001 327. RY*( 2) O 36 0.00073 0.00070 -0.00003 328. RY*( 3) O 36 0.00035 0.00035 0.00000 329. RY*( 4) O 36 0.00018 0.00016 -0.00003 330. RY*( 5) O 36 0.00005 0.00004 -0.00000 331. RY*( 6) O 36 0.00001 0.00001 -0.00000 332. RY*( 7) O 36 0.00001 0.00001 -0.00000 333. RY*( 8) O 36 0.00001 0.00001 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.02119 0.02119 0.00000 336. RY*( 2) C 37 0.01279 0.01279 -0.00000 337. RY*( 3) C 37 0.00651 0.00651 0.00000 338. RY*( 4) C 37 0.00366 0.00366 -0.00000 339. RY*( 5) C 37 0.00322 0.00322 -0.00000 340. RY*( 6) C 37 0.00236 0.00236 -0.00000 341. RY*( 7) C 37 0.00106 0.00106 0.00000 342. RY*( 8) C 37 0.00026 0.00026 0.00000 343. RY*( 9) C 37 0.00005 0.00005 0.00000 344. RY*( 1) C 38 0.00324 0.00324 -0.00000 345. RY*( 2) C 38 0.00247 0.00247 0.00000 346. RY*( 3) C 38 0.00094 0.00094 -0.00000 347. RY*( 4) C 38 0.00045 0.00045 -0.00000 348. RY*( 5) C 38 0.00030 0.00030 -0.00000 349. RY*( 6) C 38 0.00012 0.00012 0.00000 350. RY*( 7) C 38 0.00008 0.00008 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 0.00405 0.00405 -0.00000 354. RY*( 2) C 39 0.00369 0.00369 -0.00000 355. RY*( 3) C 39 0.00191 0.00191 0.00000 356. RY*( 4) C 39 0.00123 0.00123 -0.00000 357. RY*( 5) C 39 0.00101 0.00101 -0.00000 358. RY*( 6) C 39 0.00029 0.00029 0.00000 359. RY*( 7) C 39 0.00026 0.00026 0.00000 360. RY*( 8) C 39 0.00004 0.00004 0.00000 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00494 0.00494 -0.00000 363. RY*( 2) C 40 0.00236 0.00236 -0.00000 364. RY*( 3) C 40 0.00105 0.00105 0.00000 365. RY*( 4) C 40 0.00069 0.00069 -0.00000 366. RY*( 5) C 40 0.00039 0.00039 0.00000 367. RY*( 6) C 40 0.00015 0.00015 -0.00000 368. RY*( 7) C 40 0.00003 0.00003 -0.00000 369. RY*( 8) C 40 0.00001 0.00001 0.00000 370. RY*( 9) C 40 0.00002 0.00002 0.00000 371. RY*( 1) C 41 0.00465 0.00465 0.00000 372. RY*( 2) C 41 0.00210 0.00210 0.00000 373. RY*( 3) C 41 0.00121 0.00121 -0.00000 374. RY*( 4) C 41 0.00086 0.00086 -0.00000 375. RY*( 5) C 41 0.00032 0.00032 -0.00000 376. RY*( 6) C 41 0.00010 0.00010 -0.00000 377. RY*( 7) C 41 0.00010 0.00010 0.00000 378. RY*( 8) C 41 0.00004 0.00004 -0.00000 379. RY*( 9) C 41 0.00002 0.00002 -0.00000 380. RY*( 1) C 42 0.00444 0.00444 -0.00000 381. RY*( 2) C 42 0.00191 0.00191 -0.00000 382. RY*( 3) C 42 0.00123 0.00123 0.00000 383. RY*( 4) C 42 0.00054 0.00054 0.00000 384. RY*( 5) C 42 0.00032 0.00032 -0.00000 385. RY*( 6) C 42 0.00017 0.00017 0.00000 386. RY*( 7) C 42 0.00004 0.00004 0.00000 387. RY*( 8) C 42 0.00005 0.00005 -0.00000 388. RY*( 9) C 42 0.00002 0.00002 -0.00000 389. RY*( 1) H 43 0.00236 0.00236 0.00000 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 0.00233 0.00233 0.00000 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 0.00268 0.00268 -0.00000 398. RY*( 2) H 45 0.00023 0.00023 -0.00000 399. RY*( 3) H 45 0.00015 0.00015 -0.00000 400. RY*( 4) H 45 0.00002 0.00002 -0.00000 401. RY*( 1) H 46 0.00223 0.00223 -0.00000 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 0.00003 0.00003 -0.00000 405. RY*( 1) H 47 0.00168 0.00168 0.00000 406. RY*( 2) H 47 0.00021 0.00021 -0.00000 407. RY*( 3) H 47 0.00018 0.00018 -0.00000 408. RY*( 4) H 47 0.00004 0.00004 -0.00000 409. RY*( 1) H 48 0.00162 0.00162 -0.00000 410. RY*( 2) H 48 0.00019 0.00019 0.00000 411. RY*( 3) H 48 0.00011 0.00011 -0.00000 412. RY*( 4) H 48 0.00003 0.00003 -0.00000 413. RY*( 1) H 49 0.00204 0.00204 0.00000 414. RY*( 2) H 49 0.00019 0.00019 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 0.00288 0.00288 0.00000 418. RY*( 2) H 50 0.00020 0.00020 -0.00000 419. RY*( 3) H 50 0.00011 0.00011 0.00000 420. RY*( 4) H 50 0.00004 0.00004 0.00000 421. RY*( 1) H 51 0.00181 0.00181 0.00000 422. RY*( 2) H 51 0.00020 0.00020 -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 0.00419 0.00419 0.00000 426. RY*( 2) H 52 0.00019 0.00019 -0.00000 427. RY*( 3) H 52 0.00011 0.00011 -0.00000 428. RY*( 4) H 52 0.00005 0.00005 0.00000 429. RY*( 1) O 53 0.00225 0.00225 -0.00000 430. RY*( 2) O 53 0.00200 0.00200 -0.00000 431. RY*( 3) O 53 0.00137 0.00137 -0.00000 432. RY*( 4) O 53 0.00035 0.00035 0.00000 433. RY*( 5) O 53 0.00016 0.00016 -0.00000 434. RY*( 6) O 53 0.00010 0.00010 -0.00000 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 0.00231 0.00231 -0.00000 439. RY*( 2) O 54 0.00078 0.00078 0.00000 440. RY*( 3) O 54 0.00036 0.00036 0.00000 441. RY*( 4) O 54 0.00021 0.00021 -0.00000 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 0.00001 0.00001 -0.00000 445. RY*( 8) O 54 0.00001 0.00001 -0.00000 446. RY*( 9) O 54 0.00000 0.00000 -0.00000 447. BD*( 1) C 1 C 4 0.08189 0.08189 -0.00000 448. BD*( 1) C 1 O 7 0.09817 0.09817 -0.00000 449. BD*( 1) C 1 O 8 0.01770 0.01770 -0.00000 450. BD*( 2) C 1 O 8 0.20727 0.20720 -0.00008 451. BD*( 1) C 2 C 3 0.08224 0.08221 -0.00003 452. BD*( 1) C 2 O 7 0.04342 0.04342 -0.00000 453. BD*( 1) C 2 C 13 0.01096 0.01093 -0.00002 454. BD*( 1) C 2 H 18 0.02811 0.02562 -0.00249 455. BD*( 1) C 3 O 5 0.09743 0.09743 -0.00000 456. BD*( 1) C 3 O 6 0.02083 0.02083 -0.00001 457. BD*( 2) C 3 O 6 0.20334 0.20327 -0.00006 458. BD*( 1) C 4 O 5 0.04545 0.04546 0.00000 459. BD*( 1) C 4 C 9 0.01081 0.01080 -0.00001 460. BD*( 1) C 4 H 17 0.02766 0.02766 -0.00000 461. BD*( 1) C 9 H 10 0.00969 0.00969 -0.00000 462. BD*( 1) C 9 H 11 0.00457 0.00457 0.00000 463. BD*( 1) C 9 H 12 0.00591 0.00591 -0.00000 464. BD*( 1) C 13 H 14 0.00782 0.00781 -0.00001 465. BD*( 1) C 13 H 15 0.00454 0.00454 -0.00000 466. BD*( 1) C 13 H 16 0.00609 0.00607 -0.00002 467. BD*( 1) C 19 C 20 0.06214 0.06216 0.00002 468. BD*( 1) C 19 O 35 0.10238 0.10248 0.00011 469. BD*( 1) C 19 O 36 0.02131 0.02126 -0.00004 470. BD*( 2) C 19 O 36 0.21109 0.21112 0.00002 471. BD*( 1) C 20 C 22 0.01690 0.01689 -0.00000 472. BD*( 1) C 20 H 25 0.00912 0.00910 -0.00002 473. BD*( 1) C 20 H 29 0.01286 0.01286 -0.00000 474. BD*( 1) C 21 C 23 0.02266 0.02266 -0.00000 475. BD*( 1) C 21 H 27 0.01998 0.01998 -0.00000 476. BD*( 1) C 21 H 30 0.01221 0.01221 0.00000 477. BD*( 1) C 21 O 35 0.03028 0.03031 0.00003 478. BD*( 1) C 22 C 24 0.01535 0.01535 0.00000 479. BD*( 1) C 22 H 26 0.01367 0.01367 0.00000 480. BD*( 1) C 22 H 31 0.01064 0.01064 -0.00000 481. BD*( 1) C 23 C 24 0.01672 0.01672 0.00000 482. BD*( 1) C 23 H 28 0.01308 0.01308 -0.00000 483. BD*( 1) C 23 H 32 0.01312 0.01312 -0.00000 484. BD*( 1) C 24 H 33 0.01114 0.01114 -0.00000 485. BD*( 1) C 24 H 34 0.01589 0.01589 0.00000 486. BD*( 1) C 37 C 38 0.06366 0.06366 -0.00000 487. BD*( 1) C 37 O 53 0.10522 0.10522 -0.00000 488. BD*( 1) C 37 O 54 0.02110 0.02110 0.00000 489. BD*( 2) C 37 O 54 0.19923 0.19923 -0.00000 490. BD*( 1) C 38 C 40 0.01629 0.01629 -0.00000 491. BD*( 1) C 38 H 43 0.00924 0.00924 0.00000 492. BD*( 1) C 38 H 47 0.01273 0.01273 0.00000 493. BD*( 1) C 39 C 41 0.02287 0.02287 -0.00000 494. BD*( 1) C 39 H 45 0.02153 0.02153 -0.00000 495. BD*( 1) C 39 H 48 0.01239 0.01239 -0.00000 496. BD*( 1) C 39 O 53 0.03073 0.03073 0.00000 497. BD*( 1) C 40 C 42 0.01573 0.01573 0.00000 498. BD*( 1) C 40 H 44 0.01382 0.01382 -0.00000 499. BD*( 1) C 40 H 49 0.01102 0.01102 -0.00000 500. BD*( 1) C 41 C 42 0.01642 0.01642 -0.00000 501. BD*( 1) C 41 H 46 0.01354 0.01354 -0.00000 502. BD*( 1) C 41 H 50 0.01348 0.01348 0.00000 503. BD*( 1) C 42 H 51 0.01090 0.01090 -0.00000 504. BD*( 1) C 42 H 52 0.01678 0.01678 0.00000 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 Tue Nov 26 22:03:00 2024, MaxMem= 104857600 cpu: 21.9 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= -1304.30669316195 Gap= 0.421 Goal= None Shift= 0.000 RMSDP=1.67D-04 MaxDP=1.88D-02 OVMax= 4.97D-03 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.30669316 A.U. after 2 cycles NFock= 1 Conv=0.17D-03 -V/T= 2.0065 KE= 1.295875425423D+03 PE=-8.263400530229D+03 EE= 3.055904585951D+03 Leave Link 502 at Tue Nov 26 22:03:22 2024, MaxMem= 104857600 cpu: 351.8 elap: 22.0 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.306693162 Total SCF energy : -1304.309269818 ------------------- Energy change : 0.002577 a.u., 1.617 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Tue Nov 26 22:03:22 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) First character string does not have the first three letters of DELETE or ZERO: $DE Error Error termination via Lnk1e in /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe at Tue Nov 26 22:03:22 2024. Job cpu time: 0 days 1 hours 0 minutes 17.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 46.9 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1