Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-37711.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 37712. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Oct-2024 ****************************************** %chk=NMR-C-1-1_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------- #p wb97xd/cc-pvdz geom=check guess=read pop=NBODel -------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2); 5/5=2,7=1,13=1,38=1,48=100000/2; 6/7=2,8=2,9=2,10=2,28=1,40=4/7; 6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2); 99/5=1,9=1/99; Leave Link 1 at Wed Oct 23 21:20:27 2024, MaxMem= 0 cpu: 5.2 elap: 0.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "NMR-C-1-1_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-1.49835,-1.454604,0.568464 C,0,-3.15621,-0.95862,-1.105542 C,0,-4.242329,-1.100521,-0.041204 C,0,-2.41539,-0.619368,1.45352 O,0,-3.799857,-1.009458,1.232608 O,0,-5.402634,-1.280307,-0.282268 O,0,-1.94868,-1.662177,-0.68002 O,0,-0.440176,-1.910144,0.922536 C,0,-2.127831,-0.773192,2.931344 H,0,-2.23785,-1.813372,3.242059 H,0,-1.107343,-0.451347,3.138613 H,0,-2.821042,-0.155117,3.50335 C,0,-3.563419,-1.531465,-2.446015 H,0,-3.780402,-2.597314,-2.360059 H,0,-4.462129,-1.025548,-2.798853 H,0,-2.760471,-1.385545,-3.169864 H,0,-2.291651,0.422712,1.137731 H,0,-2.899401,0.102025,-1.193954 C,0,-0.474915,2.280976,-0.423376 C,0,0.334407,2.93511,-1.527496 C,0,1.436044,2.627904,1.033769 C,0,0.776174,4.406883,-1.263368 C,0,1.473545,4.144542,1.212866 C,0,0.613158,4.894331,0.18397 H,0,-0.288966,2.879965,-2.418683 H,0,1.818249,4.525824,-1.575826 H,0,2.08084,2.283758,0.22552 H,0,2.520827,4.457706,1.1319 H,0,1.202611,2.294328,-1.70331 H,0,1.748358,2.110572,1.93954 H,0,0.18584,5.062647,-1.908161 H,0,1.139596,4.411945,2.219923 H,0,0.850393,5.961222,0.23065 H,0,-0.440928,4.809826,0.470218 O,0,0.085099,2.149379,0.797587 O,0,-1.594605,1.844691,-0.585156 C,0,2.55873,-0.617803,-0.689851 C,0,2.153095,-1.93149,-1.334864 C,0,2.880229,-1.866116,1.366813 C,0,3.250333,-3.038151,-1.358654 C,0,4.096455,-2.74382,1.068932 C,0,4.44687,-2.799849,-0.42572 H,0,1.847567,-1.677893,-2.348804 H,0,2.787157,-4.001884,-1.12475 H,0,1.939654,-2.379016,1.169654 H,0,3.878239,-3.749466,1.446496 H,0,1.258714,-2.280788,-0.811624 H,0,2.868683,-1.549971,2.40954 H,0,3.631966,-3.121545,-2.379377 H,0,4.965564,-2.37863,1.624252 H,0,5.18878,-3.587282,-0.588122 H,0,4.937331,-1.862895,-0.711067 O,0,2.912197,-0.627145,0.61734 O,0,2.563188,0.440986,-1.274943 Recover connectivity data from disk. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 54 NQM= 54 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 16 16 16 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 0 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 8.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 12 1 1 1 1 1 12 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 1 1 0 1 1 1 1 1 0 0 AtZEff= 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 12 12 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 1 1 16 16 12 12 12 12 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 1 1 1 1 0 0 0 0 0 0 AtZEff= 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 1 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 1 1 1 1 1 1 1 AtZEff= 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 51 52 53 54 IAtWgt= 1 1 16 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 AtZEff= 1.0000000 1.0000000 5.6000000 5.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 Leave Link 101 at Wed Oct 23 21:20:27 2024, MaxMem= 104857600 cpu: 1.8 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= 2.12D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498350 -1.454604 0.568464 2 6 0 -3.156210 -0.958620 -1.105542 3 6 0 -4.242329 -1.100521 -0.041204 4 6 0 -2.415390 -0.619368 1.453520 5 8 0 -3.799857 -1.009458 1.232608 6 8 0 -5.402634 -1.280307 -0.282268 7 8 0 -1.948680 -1.662177 -0.680020 8 8 0 -0.440176 -1.910144 0.922536 9 6 0 -2.127831 -0.773192 2.931344 10 1 0 -2.237850 -1.813372 3.242059 11 1 0 -1.107343 -0.451347 3.138613 12 1 0 -2.821042 -0.155117 3.503350 13 6 0 -3.563419 -1.531465 -2.446015 14 1 0 -3.780402 -2.597314 -2.360059 15 1 0 -4.462129 -1.025548 -2.798853 16 1 0 -2.760471 -1.385545 -3.169864 17 1 0 -2.291651 0.422712 1.137731 18 1 0 -2.899401 0.102025 -1.193954 19 6 0 -0.474915 2.280976 -0.423376 20 6 0 0.334407 2.935110 -1.527496 21 6 0 1.436044 2.627904 1.033769 22 6 0 0.776174 4.406883 -1.263368 23 6 0 1.473545 4.144542 1.212866 24 6 0 0.613158 4.894331 0.183970 25 1 0 -0.288966 2.879965 -2.418683 26 1 0 1.818249 4.525824 -1.575826 27 1 0 2.080840 2.283758 0.225520 28 1 0 2.520827 4.457706 1.131900 29 1 0 1.202611 2.294328 -1.703310 30 1 0 1.748358 2.110572 1.939540 31 1 0 0.185840 5.062647 -1.908161 32 1 0 1.139596 4.411945 2.219923 33 1 0 0.850393 5.961222 0.230650 34 1 0 -0.440928 4.809826 0.470218 35 8 0 0.085099 2.149379 0.797587 36 8 0 -1.594605 1.844691 -0.585156 37 6 0 2.558730 -0.617803 -0.689851 38 6 0 2.153095 -1.931490 -1.334864 39 6 0 2.880229 -1.866116 1.366813 40 6 0 3.250333 -3.038151 -1.358654 41 6 0 4.096455 -2.743820 1.068932 42 6 0 4.446870 -2.799849 -0.425720 43 1 0 1.847567 -1.677893 -2.348804 44 1 0 2.787157 -4.001884 -1.124750 45 1 0 1.939654 -2.379016 1.169654 46 1 0 3.878239 -3.749466 1.446496 47 1 0 1.258714 -2.280788 -0.811624 48 1 0 2.868683 -1.549971 2.409540 49 1 0 3.631966 -3.121545 -2.379377 50 1 0 4.965564 -2.378630 1.624252 51 1 0 5.188780 -3.587282 -0.588122 52 1 0 4.937331 -1.862895 -0.711067 53 8 0 2.912197 -0.627145 0.617340 54 8 0 2.563188 0.440986 -1.274943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1954134 0.1503750 0.1060815 Leave Link 202 at Wed Oct 23 21:20:28 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 2577.8662689781 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= -0.0429950493 Hartrees. Nuclear repulsion after empirical dispersion term = 2577.8232739288 Hartrees. Leave Link 301 at Wed Oct 23 21:20:28 2024, MaxMem= 104857600 cpu: 0.8 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 504 RedAO= T EigKep= 2.21D-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= 522 521 521 522 522 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Oct 23 21:20:29 2024, MaxMem= 104857600 cpu: 20.2 elap: 1.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 23 21:20:29 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-1-1_NBO.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Oct 23 21:20:31 2024, MaxMem= 104857600 cpu: 28.6 elap: 1.9 (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= -1304.30810433378 DIIS: error= 2.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30810433378 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-03 BMatP= 3.63D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 GapD= 0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.10D-04 MaxDP=1.96D-02 OVMax= 1.89D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.10D-04 CP: 1.00D+00 E= -1304.30766055491 Delta-E= 0.000443778869 Rises=F Damp=F DIIS: error= 2.46D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -1304.30810433378 IErMin= 1 ErrMin= 2.00D-03 ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-03 BMatP= 3.63D-03 IDIUse=3 WtCom= 1.68D-01 WtEn= 8.32D-01 Coeff-Com: 0.561D+00 0.439D+00 Coeff-En: 0.533D+00 0.467D+00 Coeff: 0.538D+00 0.462D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.21D-02 DE= 4.44D-04 OVMax= 1.27D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 9.22D-05 CP: 1.00D+00 7.06D-01 E= -1304.31170260655 Delta-E= -0.004042051645 Rises=F Damp=F DIIS: error= 3.57D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.31170260655 IErMin= 3 ErrMin= 3.57D-04 ErrMax= 3.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 3.63D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.265D-02 0.115D+00 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.264D-02 0.115D+00 0.883D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=1.85D-03 DE=-4.04D-03 OVMax= 2.91D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 8.23D-01 1.15D+00 E= -1304.31181723398 Delta-E= -0.000114627425 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.31181723398 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 1.28D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: -0.819D-01-0.649D-02 0.457D+00 0.631D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.818D-01-0.648D-02 0.457D+00 0.632D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=7.58D-04 DE=-1.15D-04 OVMax= 7.61D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 8.48D-01 1.24D+00 8.58D-01 E= -1304.31183942515 Delta-E= -0.000022191169 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.31183942515 IErMin= 5 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-07 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01-0.101D-01 0.136D+00 0.243D+00 0.664D+00 Coeff: -0.325D-01-0.101D-01 0.136D+00 0.243D+00 0.664D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=2.74D-06 MaxDP=1.67D-04 DE=-2.22D-05 OVMax= 2.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.93D-06 CP: 1.00D+00 8.53D-01 1.25D+00 8.95D-01 1.08D+00 E= -1304.31184044015 Delta-E= -0.000001015006 Rises=F Damp=F DIIS: error= 7.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.31184044015 IErMin= 6 ErrMin= 7.72D-06 ErrMax= 7.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 9.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.787D-02-0.215D-02-0.528D-01-0.667D-01 0.175D+00 0.938D+00 Coeff: 0.787D-02-0.215D-02-0.528D-01-0.667D-01 0.175D+00 0.938D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.53D-04 DE=-1.02D-06 OVMax= 1.36D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.88D-07 CP: 1.00D+00 8.54D-01 1.26D+00 9.29D-01 1.24D+00 CP: 1.07D+00 E= -1304.31184059862 Delta-E= -0.000000158472 Rises=F Damp=F DIIS: error= 5.12D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.31184059862 IErMin= 7 ErrMin= 5.12D-06 ErrMax= 5.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.600D-02-0.618D-03-0.346D-01-0.486D-01 0.529D-01 0.471D+00 Coeff-Com: 0.554D+00 Coeff: 0.600D-02-0.618D-03-0.346D-01-0.486D-01 0.529D-01 0.471D+00 Coeff: 0.554D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.78D-05 DE=-1.58D-07 OVMax= 3.19D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 8.55D-01 1.26D+00 9.34D-01 1.26D+00 CP: 1.12D+00 9.41D-01 E= -1304.31184061596 Delta-E= -0.000000017332 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1304.31184061596 IErMin= 8 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-02-0.167D-04-0.526D-02-0.891D-02-0.359D-02 0.360D-01 Coeff-Com: 0.214D+00 0.766D+00 Coeff: 0.117D-02-0.167D-04-0.526D-02-0.891D-02-0.359D-02 0.360D-01 Coeff: 0.214D+00 0.766D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=8.36D-06 DE=-1.73D-08 OVMax= 1.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.69D-08 CP: 1.00D+00 8.54D-01 1.26D+00 9.34D-01 1.26D+00 CP: 1.14D+00 1.09D+00 1.06D+00 E= -1304.31184061837 Delta-E= -0.000000002416 Rises=F Damp=F DIIS: error= 4.33D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1304.31184061837 IErMin= 9 ErrMin= 4.33D-07 ErrMax= 4.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.704D-03 0.483D-04 0.460D-02 0.571D-02-0.942D-02-0.734D-01 Coeff-Com: -0.340D-01 0.260D+00 0.847D+00 Coeff: -0.704D-03 0.483D-04 0.460D-02 0.571D-02-0.942D-02-0.734D-01 Coeff: -0.340D-01 0.260D+00 0.847D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=2.94D-06 DE=-2.42D-09 OVMax= 8.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 8.54D-01 1.26D+00 9.34D-01 1.27D+00 CP: 1.15D+00 1.16D+00 1.22D+00 1.05D+00 E= -1304.31184061887 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1304.31184061887 IErMin=10 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-03 0.127D-04 0.209D-02 0.274D-02-0.281D-02-0.287D-01 Coeff-Com: -0.344D-01 0.144D-01 0.291D+00 0.756D+00 Coeff: -0.356D-03 0.127D-04 0.209D-02 0.274D-02-0.281D-02-0.287D-01 Coeff: -0.344D-01 0.144D-01 0.291D+00 0.756D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=1.25D-06 DE=-4.97D-10 OVMax= 3.06D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-08 CP: 1.00D+00 8.54D-01 1.26D+00 9.34D-01 1.27D+00 CP: 1.15D+00 1.17D+00 1.25D+00 1.17D+00 1.14D+00 E= -1304.31184061893 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1304.31184061893 IErMin=11 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-12 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.673D-04-0.231D-05 0.317D-03 0.451D-03 0.166D-03-0.272D-02 Coeff-Com: -0.125D-01-0.348D-01 0.921D-02 0.390D+00 0.650D+00 Coeff: -0.673D-04-0.231D-05 0.317D-03 0.451D-03 0.166D-03-0.272D-02 Coeff: -0.125D-01-0.348D-01 0.921D-02 0.390D+00 0.650D+00 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=8.20D-09 MaxDP=5.30D-07 DE=-6.46D-11 OVMax= 1.33D-06 SCF Done: E(RwB97XD) = -1304.31184062 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0065 KE= 1.295939499299D+03 PE=-8.203558213395D+03 EE= 3.025483599549D+03 Leave Link 502 at Wed Oct 23 21:23:49 2024, MaxMem= 104857600 cpu: 3159.2 elap: 198.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.31979 -19.31284 -19.30488 -19.30229 -19.26361 Alpha occ. eigenvalues -- -19.25266 -19.25103 -19.24688 -10.43844 -10.42999 Alpha occ. eigenvalues -- -10.42997 -10.42652 -10.37411 -10.37313 -10.35294 Alpha occ. eigenvalues -- -10.35025 -10.30918 -10.30912 -10.30682 -10.30604 Alpha occ. eigenvalues -- -10.30598 -10.30500 -10.30489 -10.30461 -10.29936 Alpha occ. eigenvalues -- -10.29927 -1.23042 -1.20309 -1.19990 -1.19950 Alpha occ. eigenvalues -- -1.13530 -1.12915 -1.11892 -1.11677 -0.91883 Alpha occ. eigenvalues -- -0.91865 -0.90047 -0.88339 -0.87336 -0.87294 Alpha occ. eigenvalues -- -0.80689 -0.80614 -0.76752 -0.76611 -0.75812 Alpha occ. eigenvalues -- -0.75786 -0.71701 -0.68084 -0.68039 -0.65977 Alpha occ. eigenvalues -- -0.64522 -0.64411 -0.63331 -0.60993 -0.60005 Alpha occ. eigenvalues -- -0.59267 -0.58748 -0.58380 -0.57011 -0.56345 Alpha occ. eigenvalues -- -0.56026 -0.54157 -0.53524 -0.53112 -0.52917 Alpha occ. eigenvalues -- -0.52162 -0.52104 -0.52025 -0.50714 -0.50592 Alpha occ. eigenvalues -- -0.50480 -0.49928 -0.49756 -0.49619 -0.49075 Alpha occ. eigenvalues -- -0.48980 -0.48812 -0.48155 -0.47627 -0.46170 Alpha occ. eigenvalues -- -0.45974 -0.45555 -0.45180 -0.43421 -0.43280 Alpha occ. eigenvalues -- -0.43143 -0.42006 -0.41693 -0.41061 -0.40920 Alpha occ. eigenvalues -- -0.40833 -0.40593 -0.40204 -0.39660 -0.37628 Alpha occ. eigenvalues -- -0.37325 -0.35946 -0.34994 -0.34922 -0.34799 Alpha virt. eigenvalues -- 0.06968 0.07699 0.08409 0.08614 0.12397 Alpha virt. eigenvalues -- 0.13080 0.15337 0.15959 0.16096 0.16521 Alpha virt. eigenvalues -- 0.17066 0.17492 0.17913 0.18009 0.18614 Alpha virt. eigenvalues -- 0.19086 0.19460 0.19544 0.20038 0.20601 Alpha virt. eigenvalues -- 0.21112 0.21377 0.21516 0.21782 0.22071 Alpha virt. eigenvalues -- 0.22295 0.22753 0.23068 0.23618 0.23853 Alpha virt. eigenvalues -- 0.24293 0.24336 0.24513 0.26380 0.26770 Alpha virt. eigenvalues -- 0.26903 0.28232 0.28499 0.28900 0.30409 Alpha virt. eigenvalues -- 0.30573 0.31058 0.31581 0.31795 0.31978 Alpha virt. eigenvalues -- 0.32297 0.32818 0.34812 0.35851 0.37010 Alpha virt. eigenvalues -- 0.39113 0.39637 0.41473 0.42120 0.43445 Alpha virt. eigenvalues -- 0.43951 0.44780 0.45415 0.46856 0.47356 Alpha virt. eigenvalues -- 0.48728 0.50416 0.50773 0.51167 0.51995 Alpha virt. eigenvalues -- 0.52532 0.53006 0.53717 0.54198 0.54376 Alpha virt. eigenvalues -- 0.55072 0.55502 0.55616 0.55872 0.56651 Alpha virt. eigenvalues -- 0.57435 0.58653 0.59190 0.59380 0.60017 Alpha virt. eigenvalues -- 0.60720 0.61703 0.62290 0.62673 0.63624 Alpha virt. eigenvalues -- 0.65474 0.65823 0.66577 0.67119 0.67189 Alpha virt. eigenvalues -- 0.67885 0.68451 0.68668 0.68966 0.69106 Alpha virt. eigenvalues -- 0.69351 0.69729 0.70438 0.70819 0.71574 Alpha virt. eigenvalues -- 0.71642 0.72062 0.72412 0.72543 0.72698 Alpha virt. eigenvalues -- 0.73025 0.73216 0.73586 0.73728 0.74074 Alpha virt. eigenvalues -- 0.74381 0.74516 0.74984 0.75161 0.75832 Alpha virt. eigenvalues -- 0.76147 0.76232 0.76487 0.76759 0.76901 Alpha virt. eigenvalues -- 0.77027 0.77507 0.77668 0.78091 0.78934 Alpha virt. eigenvalues -- 0.79311 0.80013 0.80872 0.81357 0.81509 Alpha virt. eigenvalues -- 0.81778 0.82784 0.83556 0.84978 0.85926 Alpha virt. eigenvalues -- 0.86076 0.87924 0.88057 0.89318 0.90937 Alpha virt. eigenvalues -- 0.91191 0.92523 0.93432 0.94152 0.95532 Alpha virt. eigenvalues -- 0.96672 0.97644 0.98799 1.04271 1.05198 Alpha virt. eigenvalues -- 1.05591 1.07281 1.08598 1.09936 1.10200 Alpha virt. eigenvalues -- 1.10335 1.11548 1.12035 1.13126 1.13524 Alpha virt. eigenvalues -- 1.15654 1.16295 1.16698 1.18320 1.18666 Alpha virt. eigenvalues -- 1.19571 1.20186 1.20666 1.22538 1.22879 Alpha virt. eigenvalues -- 1.23639 1.24192 1.24972 1.25928 1.26105 Alpha virt. eigenvalues -- 1.26673 1.27107 1.27628 1.28889 1.29113 Alpha virt. eigenvalues -- 1.30497 1.30925 1.31316 1.31879 1.33201 Alpha virt. eigenvalues -- 1.34226 1.34599 1.35307 1.36313 1.37468 Alpha virt. eigenvalues -- 1.38157 1.39044 1.40175 1.41868 1.43162 Alpha virt. eigenvalues -- 1.43701 1.44827 1.45143 1.45804 1.46480 Alpha virt. eigenvalues -- 1.47571 1.48388 1.49205 1.50287 1.50633 Alpha virt. eigenvalues -- 1.51329 1.51729 1.54416 1.55122 1.55917 Alpha virt. eigenvalues -- 1.56029 1.57260 1.57471 1.58028 1.58963 Alpha virt. eigenvalues -- 1.59497 1.61742 1.62090 1.62325 1.63699 Alpha virt. eigenvalues -- 1.64647 1.65144 1.66617 1.66928 1.67226 Alpha virt. eigenvalues -- 1.67555 1.68106 1.68697 1.69632 1.69875 Alpha virt. eigenvalues -- 1.70627 1.70687 1.71339 1.71695 1.72653 Alpha virt. eigenvalues -- 1.72881 1.73070 1.73953 1.74167 1.74371 Alpha virt. eigenvalues -- 1.74500 1.75065 1.75220 1.76025 1.76563 Alpha virt. eigenvalues -- 1.76850 1.76966 1.77536 1.77873 1.78052 Alpha virt. eigenvalues -- 1.78805 1.79071 1.79836 1.79887 1.81700 Alpha virt. eigenvalues -- 1.82076 1.82257 1.82387 1.82760 1.83235 Alpha virt. eigenvalues -- 1.83673 1.83993 1.84438 1.86018 1.86138 Alpha virt. eigenvalues -- 1.86490 1.87030 1.87777 1.88289 1.89394 Alpha virt. eigenvalues -- 1.90415 1.91081 1.91460 1.91996 1.92863 Alpha virt. eigenvalues -- 1.93037 1.93303 1.94315 1.94968 1.96950 Alpha virt. eigenvalues -- 1.97355 1.97876 1.98511 1.98747 2.01267 Alpha virt. eigenvalues -- 2.02590 2.02822 2.04215 2.04698 2.05155 Alpha virt. eigenvalues -- 2.06188 2.06794 2.07176 2.08719 2.09477 Alpha virt. eigenvalues -- 2.09739 2.10291 2.11315 2.11760 2.14978 Alpha virt. eigenvalues -- 2.15322 2.16487 2.18019 2.18354 2.18716 Alpha virt. eigenvalues -- 2.19405 2.20209 2.22537 2.23245 2.23566 Alpha virt. eigenvalues -- 2.24495 2.25137 2.26618 2.26694 2.28164 Alpha virt. eigenvalues -- 2.28597 2.30069 2.30952 2.31768 2.32731 Alpha virt. eigenvalues -- 2.33099 2.34166 2.34665 2.35335 2.36925 Alpha virt. eigenvalues -- 2.38134 2.38469 2.38592 2.40924 2.41261 Alpha virt. eigenvalues -- 2.42859 2.43157 2.44438 2.47485 2.49121 Alpha virt. eigenvalues -- 2.51712 2.52581 2.53025 2.53496 2.53852 Alpha virt. eigenvalues -- 2.54432 2.54904 2.55427 2.56707 2.56971 Alpha virt. eigenvalues -- 2.57647 2.60071 2.60375 2.61388 2.61893 Alpha virt. eigenvalues -- 2.64067 2.64684 2.65276 2.65452 2.67425 Alpha virt. eigenvalues -- 2.67934 2.68151 2.69636 2.71483 2.72019 Alpha virt. eigenvalues -- 2.72247 2.75150 2.75671 2.75697 2.76125 Alpha virt. eigenvalues -- 2.76935 2.78504 2.78954 2.80070 2.80627 Alpha virt. eigenvalues -- 2.86522 2.87339 2.92174 2.92879 2.93346 Alpha virt. eigenvalues -- 2.93785 3.00954 3.06857 3.09661 3.10338 Alpha virt. eigenvalues -- 3.11495 3.11741 3.13092 3.13349 3.16570 Alpha virt. eigenvalues -- 3.19413 3.19976 3.21916 3.22180 3.22804 Alpha virt. eigenvalues -- 3.23493 3.30763 3.42954 3.45238 3.46881 Alpha virt. eigenvalues -- 3.50594 3.56577 3.59374 3.59989 3.60649 Alpha virt. eigenvalues -- 3.63840 3.65033 3.66098 3.66441 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.275561 2 C -0.059965 3 C 0.250501 4 C -0.037124 5 O -0.262500 6 O -0.221186 7 O -0.260916 8 O -0.253365 9 C 0.005760 10 H 0.053216 11 H 0.059285 12 H 0.055396 13 C 0.005358 14 H 0.055408 15 H 0.063770 16 H 0.051639 17 H 0.086118 18 H 0.102844 19 C 0.206071 20 C -0.062108 21 C 0.108495 22 C -0.046753 23 C -0.048961 24 C -0.079677 25 H 0.046579 26 H 0.037432 27 H 0.062347 28 H 0.038279 29 H 0.094131 30 H 0.051792 31 H 0.042941 32 H 0.037804 33 H 0.033136 34 H 0.047797 35 O -0.275203 36 O -0.277513 37 C 0.206547 38 C -0.065615 39 C 0.110824 40 C -0.044562 41 C -0.054133 42 C -0.079594 43 H 0.047108 44 H 0.035803 45 H 0.069253 46 H 0.037205 47 H 0.079869 48 H 0.048620 49 H 0.043239 50 H 0.038489 51 H 0.032969 52 H 0.048474 53 O -0.275292 54 O -0.265590 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275561 2 C 0.042879 3 C 0.250501 4 C 0.048994 5 O -0.262500 6 O -0.221186 7 O -0.260916 8 O -0.253365 9 C 0.173656 13 C 0.176175 19 C 0.206071 20 C 0.078602 21 C 0.222635 22 C 0.033620 23 C 0.027121 24 C 0.001256 35 O -0.275203 36 O -0.277513 37 C 0.206547 38 C 0.061362 39 C 0.228696 40 C 0.034480 41 C 0.021561 42 C 0.001849 53 O -0.275292 54 O -0.265590 Electronic spatial extent (au): = 10947.7271 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1025 Y= 0.8858 Z= 0.3440 Tot= 5.1902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -174.3374 YY= -138.6245 ZZ= -145.0098 XY= -9.2707 XZ= 6.0505 YZ= 1.8454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6801 YY= 14.0327 ZZ= 7.6474 XY= -9.2707 XZ= 6.0505 YZ= 1.8454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 170.5553 YYY= 35.8921 ZZZ= 9.5688 XYY= 38.8209 XXY= 1.1265 XXZ= -1.0808 XZZ= -15.4587 YZZ= -5.6491 YYZ= -3.6376 XYZ= -0.1904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7983.1292 YYYY= -5208.1669 ZZZZ= -1706.3215 XXXY= -312.5477 XXXZ= 79.7966 YYYX= 44.6880 YYYZ= -21.4164 ZZZX= 21.0984 ZZZY= 0.2738 XXYY= -2024.7147 XXZZ= -1403.2543 YYZZ= -1176.6804 XXYZ= 30.7797 YYXZ= 9.5543 ZZXY= 2.4424 N-N= 2.577823273929D+03 E-N=-8.203558211589D+03 KE= 1.295939499299D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 23 21:23:50 2024, MaxMem= 104857600 cpu: 6.0 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) 1.99924 -10.32442 2 C 1 S Val( 2S) 0.76685 -0.13417 3 C 1 S Ryd( 3S) 0.00889 0.87473 4 C 1 px Val( 2p) 0.77518 -0.00454 5 C 1 px Ryd( 3p) 0.01660 0.69512 6 C 1 py Val( 2p) 0.78391 -0.08400 7 C 1 py Ryd( 3p) 0.00682 0.63611 8 C 1 pz Val( 2p) 0.73771 0.00219 9 C 1 pz Ryd( 3p) 0.00851 0.72484 10 C 1 dxy Ryd( 3d) 0.00316 1.86292 11 C 1 dxz Ryd( 3d) 0.00475 1.93809 12 C 1 dyz Ryd( 3d) 0.00307 1.72492 13 C 1 dx2y2 Ryd( 3d) 0.00301 1.73200 14 C 1 dz2 Ryd( 3d) 0.00392 1.89894 15 C 2 S Cor( 1S) 1.99897 -10.25597 16 C 2 S Val( 2S) 0.99781 -0.25734 17 C 2 S Ryd( 3S) 0.00217 1.43771 18 C 2 px Val( 2p) 0.81626 -0.07625 19 C 2 px Ryd( 3p) 0.00406 0.67487 20 C 2 py Val( 2p) 1.12171 -0.11054 21 C 2 py Ryd( 3p) 0.00211 0.81888 22 C 2 pz Val( 2p) 1.05577 -0.11825 23 C 2 pz Ryd( 3p) 0.00337 0.80752 24 C 2 dxy Ryd( 3d) 0.00138 1.84072 25 C 2 dxz Ryd( 3d) 0.00204 1.85549 26 C 2 dyz Ryd( 3d) 0.00103 1.78404 27 C 2 dx2y2 Ryd( 3d) 0.00166 1.91130 28 C 2 dz2 Ryd( 3d) 0.00131 1.92283 29 C 3 S Cor( 1S) 1.99925 -10.31680 30 C 3 S Val( 2S) 0.76580 -0.12914 31 C 3 S Ryd( 3S) 0.00897 0.87117 32 C 3 px Val( 2p) 0.79651 0.02468 33 C 3 px Ryd( 3p) 0.01965 0.67699 34 C 3 py Val( 2p) 0.75971 -0.10493 35 C 3 py Ryd( 3p) 0.00304 0.62251 36 C 3 pz Val( 2p) 0.76288 0.00860 37 C 3 pz Ryd( 3p) 0.00829 0.70987 38 C 3 dxy Ryd( 3d) 0.00441 1.63991 39 C 3 dxz Ryd( 3d) 0.00616 2.00363 40 C 3 dyz Ryd( 3d) 0.00279 1.57364 41 C 3 dx2y2 Ryd( 3d) 0.00170 1.92028 42 C 3 dz2 Ryd( 3d) 0.00298 1.98057 43 C 4 S Cor( 1S) 1.99896 -10.25451 44 C 4 S Val( 2S) 0.99224 -0.25312 45 C 4 S Ryd( 3S) 0.00224 1.44530 46 C 4 px Val( 2p) 0.72246 -0.05823 47 C 4 px Ryd( 3p) 0.00457 0.68074 48 C 4 py Val( 2p) 1.18644 -0.12143 49 C 4 py Ryd( 3p) 0.00140 0.78088 50 C 4 pz Val( 2p) 1.08835 -0.12144 51 C 4 pz Ryd( 3p) 0.00392 0.85723 52 C 4 dxy Ryd( 3d) 0.00158 1.76781 53 C 4 dxz Ryd( 3d) 0.00197 1.78516 54 C 4 dyz Ryd( 3d) 0.00129 1.85750 55 C 4 dx2y2 Ryd( 3d) 0.00160 1.96101 56 C 4 dz2 Ryd( 3d) 0.00109 1.97062 57 O 5 S Cor( 1S) 1.99972 -19.10617 58 O 5 S Val( 2S) 1.62219 -0.95895 59 O 5 S Ryd( 3S) 0.00142 2.16933 60 O 5 px Val( 2p) 1.53461 -0.37181 61 O 5 px Ryd( 3p) 0.00199 1.49217 62 O 5 py Val( 2p) 1.77961 -0.39331 63 O 5 py Ryd( 3p) 0.00179 1.26186 64 O 5 pz Val( 2p) 1.63290 -0.40476 65 O 5 pz Ryd( 3p) 0.00208 1.33543 66 O 5 dxy Ryd( 3d) 0.00050 2.86651 67 O 5 dxz Ryd( 3d) 0.00100 3.02088 68 O 5 dyz Ryd( 3d) 0.00105 2.82625 69 O 5 dx2y2 Ryd( 3d) 0.00071 2.93245 70 O 5 dz2 Ryd( 3d) 0.00151 3.15637 71 O 6 S Cor( 1S) 1.99978 -18.99145 72 O 6 S Val( 2S) 1.69531 -0.95776 73 O 6 S Ryd( 3S) 0.00106 2.12469 74 O 6 px Val( 2p) 1.62304 -0.37271 75 O 6 px Ryd( 3p) 0.00067 1.11596 76 O 6 py Val( 2p) 1.42651 -0.28219 77 O 6 py Ryd( 3p) 0.00062 1.17725 78 O 6 pz Val( 2p) 1.82773 -0.32988 79 O 6 pz Ryd( 3p) 0.00216 1.26736 80 O 6 dxy Ryd( 3d) 0.00209 3.00198 81 O 6 dxz Ryd( 3d) 0.00179 3.11758 82 O 6 dyz Ryd( 3d) 0.00012 2.74874 83 O 6 dx2y2 Ryd( 3d) 0.00122 3.22551 84 O 6 dz2 Ryd( 3d) 0.00054 2.92853 85 O 7 S Cor( 1S) 1.99972 -19.11175 86 O 7 S Val( 2S) 1.62019 -0.96518 87 O 7 S Ryd( 3S) 0.00135 2.16470 88 O 7 px Val( 2p) 1.59440 -0.38351 89 O 7 px Ryd( 3p) 0.00232 1.45324 90 O 7 py Val( 2p) 1.74665 -0.40149 91 O 7 py Ryd( 3p) 0.00191 1.28037 92 O 7 pz Val( 2p) 1.60414 -0.40551 93 O 7 pz Ryd( 3p) 0.00174 1.35378 94 O 7 dxy Ryd( 3d) 0.00089 2.91936 95 O 7 dxz Ryd( 3d) 0.00086 3.01586 96 O 7 dyz Ryd( 3d) 0.00103 2.88799 97 O 7 dx2y2 Ryd( 3d) 0.00063 2.84776 98 O 7 dz2 Ryd( 3d) 0.00133 3.11480 99 O 8 S Cor( 1S) 1.99975 -19.00879 100 O 8 S Val( 2S) 1.69273 -0.96681 101 O 8 S Ryd( 3S) 0.00105 2.13982 102 O 8 px Val( 2p) 1.59165 -0.37069 103 O 8 px Ryd( 3p) 0.00066 1.30264 104 O 8 py Val( 2p) 1.53334 -0.31694 105 O 8 py Ryd( 3p) 0.00089 1.20198 106 O 8 pz Val( 2p) 1.79872 -0.34403 107 O 8 pz Ryd( 3p) 0.00192 1.26500 108 O 8 dxy Ryd( 3d) 0.00140 3.11056 109 O 8 dxz Ryd( 3d) 0.00134 3.08856 110 O 8 dyz Ryd( 3d) 0.00044 2.80156 111 O 8 dx2y2 Ryd( 3d) 0.00156 3.07213 112 O 8 dz2 Ryd( 3d) 0.00065 2.92326 113 C 9 S Cor( 1S) 1.99934 -10.17332 114 C 9 S Val( 2S) 1.10532 -0.26641 115 C 9 S Ryd( 3S) 0.00073 1.30547 116 C 9 px Val( 2p) 1.23404 -0.09660 117 C 9 px Ryd( 3p) 0.00342 0.69088 118 C 9 py Val( 2p) 1.23842 -0.09805 119 C 9 py Ryd( 3p) 0.00323 0.68852 120 C 9 pz Val( 2p) 1.06591 -0.08324 121 C 9 pz Ryd( 3p) 0.00197 0.57848 122 C 9 dxy Ryd( 3d) 0.00029 1.91425 123 C 9 dxz Ryd( 3d) 0.00023 1.82968 124 C 9 dyz Ryd( 3d) 0.00045 1.87454 125 C 9 dx2y2 Ryd( 3d) 0.00040 1.99420 126 C 9 dz2 Ryd( 3d) 0.00064 1.89207 127 H 10 S Val( 1S) 0.76600 0.10058 128 H 10 S Ryd( 2S) 0.00233 0.46073 129 H 10 px Ryd( 2p) 0.00021 1.81061 130 H 10 py Ryd( 2p) 0.00075 2.24986 131 H 10 pz Ryd( 2p) 0.00017 1.80685 132 H 11 S Val( 1S) 0.75380 0.10538 133 H 11 S Ryd( 2S) 0.00167 0.48016 134 H 11 px Ryd( 2p) 0.00076 2.24555 135 H 11 py Ryd( 2p) 0.00026 1.83221 136 H 11 pz Ryd( 2p) 0.00018 1.76034 137 H 12 S Val( 1S) 0.76023 0.10388 138 H 12 S Ryd( 2S) 0.00151 0.45646 139 H 12 px Ryd( 2p) 0.00046 1.99578 140 H 12 py Ryd( 2p) 0.00037 1.94446 141 H 12 pz Ryd( 2p) 0.00032 1.91444 142 C 13 S Cor( 1S) 1.99934 -10.17322 143 C 13 S Val( 2S) 1.10576 -0.26691 144 C 13 S Ryd( 3S) 0.00076 1.30141 145 C 13 px Val( 2p) 1.22731 -0.09605 146 C 13 px Ryd( 3p) 0.00367 0.68987 147 C 13 py Val( 2p) 1.21587 -0.09597 148 C 13 py Ryd( 3p) 0.00232 0.65744 149 C 13 pz Val( 2p) 1.09602 -0.08661 150 C 13 pz Ryd( 3p) 0.00279 0.60957 151 C 13 dxy Ryd( 3d) 0.00034 1.88696 152 C 13 dxz Ryd( 3d) 0.00045 1.96160 153 C 13 dyz Ryd( 3d) 0.00035 1.79703 154 C 13 dx2y2 Ryd( 3d) 0.00039 1.97050 155 C 13 dz2 Ryd( 3d) 0.00048 1.87992 156 H 14 S Val( 1S) 0.76420 0.10203 157 H 14 S Ryd( 2S) 0.00225 0.46193 158 H 14 px Ryd( 2p) 0.00023 1.82445 159 H 14 py Ryd( 2p) 0.00078 2.27860 160 H 14 pz Ryd( 2p) 0.00013 1.76339 161 H 15 S Val( 1S) 0.75020 0.10789 162 H 15 S Ryd( 2S) 0.00150 0.46921 163 H 15 px Ryd( 2p) 0.00068 2.14219 164 H 15 py Ryd( 2p) 0.00030 1.87513 165 H 15 pz Ryd( 2p) 0.00023 1.81765 166 H 16 S Val( 1S) 0.76331 0.10146 167 H 16 S Ryd( 2S) 0.00158 0.45551 168 H 16 px Ryd( 2p) 0.00052 2.05612 169 H 16 py Ryd( 2p) 0.00019 1.77949 170 H 16 pz Ryd( 2p) 0.00043 2.00850 171 H 17 S Val( 1S) 0.73025 0.11943 172 H 17 S Ryd( 2S) 0.00752 0.58101 173 H 17 px Ryd( 2p) 0.00014 1.85956 174 H 17 py Ryd( 2p) 0.00099 2.29088 175 H 17 pz Ryd( 2p) 0.00023 1.99120 176 H 18 S Val( 1S) 0.73061 0.11833 177 H 18 S Ryd( 2S) 0.00411 0.56750 178 H 18 px Ryd( 2p) 0.00025 1.85987 179 H 18 py Ryd( 2p) 0.00095 2.28318 180 H 18 pz Ryd( 2p) 0.00013 1.96632 181 C 19 S Cor( 1S) 1.99926 -10.31640 182 C 19 S Val( 2S) 0.77576 -0.12744 183 C 19 S Ryd( 3S) 0.00818 0.96608 184 C 19 px Val( 2p) 0.74158 0.02137 185 C 19 px Ryd( 3p) 0.01685 0.69769 186 C 19 py Val( 2p) 0.76436 -0.07855 187 C 19 py Ryd( 3p) 0.00694 0.70846 188 C 19 pz Val( 2p) 0.76257 0.00677 189 C 19 pz Ryd( 3p) 0.00920 0.71396 190 C 19 dxy Ryd( 3d) 0.00366 1.78488 191 C 19 dxz Ryd( 3d) 0.00538 1.97259 192 C 19 dyz Ryd( 3d) 0.00288 1.71749 193 C 19 dx2y2 Ryd( 3d) 0.00292 1.80141 194 C 19 dz2 Ryd( 3d) 0.00291 1.95493 195 C 20 S Cor( 1S) 1.99916 -10.17764 196 C 20 S Val( 2S) 1.06519 -0.25552 197 C 20 S Ryd( 3S) 0.00084 1.52216 198 C 20 px Val( 2p) 1.22285 -0.10803 199 C 20 px Ryd( 3p) 0.00351 0.84526 200 C 20 py Val( 2p) 1.10356 -0.09253 201 C 20 py Ryd( 3p) 0.00119 0.65021 202 C 20 pz Val( 2p) 1.17031 -0.10470 203 C 20 pz Ryd( 3p) 0.00369 0.75541 204 C 20 dxy Ryd( 3d) 0.00075 1.99959 205 C 20 dxz Ryd( 3d) 0.00061 1.99769 206 C 20 dyz Ryd( 3d) 0.00061 1.77270 207 C 20 dx2y2 Ryd( 3d) 0.00051 1.84245 208 C 20 dz2 Ryd( 3d) 0.00043 1.92397 209 C 21 S Cor( 1S) 1.99913 -10.23517 210 C 21 S Val( 2S) 1.03205 -0.24729 211 C 21 S Ryd( 3S) 0.00171 1.36412 212 C 21 px Val( 2p) 0.76150 -0.03834 213 C 21 px Ryd( 3p) 0.00359 0.66792 214 C 21 py Val( 2p) 1.04081 -0.07588 215 C 21 py Ryd( 3p) 0.00357 0.66628 216 C 21 pz Val( 2p) 1.22457 -0.10548 217 C 21 pz Ryd( 3p) 0.00563 0.89770 218 C 21 dxy Ryd( 3d) 0.00172 1.78964 219 C 21 dxz Ryd( 3d) 0.00117 1.89944 220 C 21 dyz Ryd( 3d) 0.00085 1.94886 221 C 21 dx2y2 Ryd( 3d) 0.00166 1.88674 222 C 21 dz2 Ryd( 3d) 0.00090 1.89764 223 C 22 S Cor( 1S) 1.99929 -10.18101 224 C 22 S Val( 2S) 1.03482 -0.24108 225 C 22 S Ryd( 3S) 0.00070 1.43648 226 C 22 px Val( 2p) 1.21960 -0.09592 227 C 22 px Ryd( 3p) 0.00433 0.83080 228 C 22 py Val( 2p) 1.06681 -0.07990 229 C 22 py Ryd( 3p) 0.00226 0.68117 230 C 22 pz Val( 2p) 1.10735 -0.08400 231 C 22 pz Ryd( 3p) 0.00308 0.66858 232 C 22 dxy Ryd( 3d) 0.00060 1.86133 233 C 22 dxz Ryd( 3d) 0.00064 1.91078 234 C 22 dyz Ryd( 3d) 0.00071 1.89791 235 C 22 dx2y2 Ryd( 3d) 0.00076 1.94685 236 C 22 dz2 Ryd( 3d) 0.00060 1.88049 237 C 23 S Cor( 1S) 1.99926 -10.17503 238 C 23 S Val( 2S) 1.04167 -0.24458 239 C 23 S Ryd( 3S) 0.00087 1.43269 240 C 23 px Val( 2p) 1.18797 -0.09218 241 C 23 px Ryd( 3p) 0.00288 0.75310 242 C 23 py Val( 2p) 1.05875 -0.08603 243 C 23 py Ryd( 3p) 0.00192 0.62689 244 C 23 pz Val( 2p) 1.16883 -0.09057 245 C 23 pz Ryd( 3p) 0.00377 0.74139 246 C 23 dxy Ryd( 3d) 0.00036 1.83086 247 C 23 dxz Ryd( 3d) 0.00042 1.84669 248 C 23 dyz Ryd( 3d) 0.00068 1.87049 249 C 23 dx2y2 Ryd( 3d) 0.00100 1.98155 250 C 23 dz2 Ryd( 3d) 0.00074 1.99959 251 C 24 S Cor( 1S) 1.99927 -10.17406 252 C 24 S Val( 2S) 1.03142 -0.23698 253 C 24 S Ryd( 3S) 0.00074 1.45095 254 C 24 px Val( 2p) 1.17944 -0.09012 255 C 24 px Ryd( 3p) 0.00207 0.72683 256 C 24 py Val( 2p) 1.19045 -0.09459 257 C 24 py Ryd( 3p) 0.00516 0.82058 258 C 24 pz Val( 2p) 1.03575 -0.07499 259 C 24 pz Ryd( 3p) 0.00168 0.63962 260 C 24 dxy Ryd( 3d) 0.00031 1.78643 261 C 24 dxz Ryd( 3d) 0.00075 1.86327 262 C 24 dyz Ryd( 3d) 0.00052 1.80851 263 C 24 dx2y2 Ryd( 3d) 0.00079 2.12089 264 C 24 dz2 Ryd( 3d) 0.00099 1.96942 265 H 25 S Val( 1S) 0.74145 0.11951 266 H 25 S Ryd( 2S) 0.00229 0.46400 267 H 25 px Ryd( 2p) 0.00042 1.98464 268 H 25 py Ryd( 2p) 0.00012 1.80866 269 H 25 pz Ryd( 2p) 0.00057 2.15328 270 H 26 S Val( 1S) 0.76928 0.10351 271 H 26 S Ryd( 2S) 0.00223 0.47233 272 H 26 px Ryd( 2p) 0.00076 2.26009 273 H 26 py Ryd( 2p) 0.00016 1.81442 274 H 26 pz Ryd( 2p) 0.00021 1.87419 275 H 27 S Val( 1S) 0.77193 0.10951 276 H 27 S Ryd( 2S) 0.00561 0.59972 277 H 27 px Ryd( 2p) 0.00036 2.00333 278 H 27 py Ryd( 2p) 0.00038 1.86307 279 H 27 pz Ryd( 2p) 0.00061 2.13099 280 H 28 S Val( 1S) 0.76588 0.09608 281 H 28 S Ryd( 2S) 0.00209 0.46743 282 H 28 px Ryd( 2p) 0.00074 2.24698 283 H 28 py Ryd( 2p) 0.00023 1.81987 284 H 28 pz Ryd( 2p) 0.00018 1.87311 285 H 29 S Val( 1S) 0.71762 0.12977 286 H 29 S Ryd( 2S) 0.00241 0.61582 287 H 29 px Ryd( 2p) 0.00065 2.16020 288 H 29 py Ryd( 2p) 0.00045 2.00535 289 H 29 pz Ryd( 2p) 0.00022 1.86810 290 H 30 S Val( 1S) 0.77096 0.10873 291 H 30 S Ryd( 2S) 0.00157 0.44781 292 H 30 px Ryd( 2p) 0.00017 1.85428 293 H 30 py Ryd( 2p) 0.00033 1.91065 294 H 30 pz Ryd( 2p) 0.00065 2.15608 295 H 31 S Val( 1S) 0.76164 0.10988 296 H 31 S Ryd( 2S) 0.00191 0.46198 297 H 31 px Ryd( 2p) 0.00037 1.97761 298 H 31 py Ryd( 2p) 0.00037 1.98034 299 H 31 pz Ryd( 2p) 0.00039 1.97959 300 H 32 S Val( 1S) 0.76763 0.10454 301 H 32 S Ryd( 2S) 0.00246 0.46121 302 H 32 px Ryd( 2p) 0.00023 1.88293 303 H 32 py Ryd( 2p) 0.00017 1.82825 304 H 32 pz Ryd( 2p) 0.00071 2.22137 305 H 33 S Val( 1S) 0.75907 0.11105 306 H 33 S Ryd( 2S) 0.00189 0.45848 307 H 33 px Ryd( 2p) 0.00021 1.85291 308 H 33 py Ryd( 2p) 0.00078 2.27631 309 H 33 pz Ryd( 2p) 0.00014 1.80507 310 H 34 S Val( 1S) 0.77139 0.10295 311 H 34 S Ryd( 2S) 0.00240 0.50441 312 H 34 px Ryd( 2p) 0.00075 2.26774 313 H 34 py Ryd( 2p) 0.00020 1.84200 314 H 34 pz Ryd( 2p) 0.00018 1.81570 315 O 35 S Cor( 1S) 1.99971 -19.10039 316 O 35 S Val( 2S) 1.61606 -0.94969 317 O 35 S Ryd( 3S) 0.00122 2.13909 318 O 35 px Val( 2p) 1.53689 -0.36381 319 O 35 px Ryd( 3p) 0.00111 1.53029 320 O 35 py Val( 2p) 1.78005 -0.38861 321 O 35 py Ryd( 3p) 0.00217 1.24868 322 O 35 pz Val( 2p) 1.64529 -0.39813 323 O 35 pz Ryd( 3p) 0.00145 1.31902 324 O 35 dxy Ryd( 3d) 0.00060 2.89560 325 O 35 dxz Ryd( 3d) 0.00091 3.05688 326 O 35 dyz Ryd( 3d) 0.00100 2.84963 327 O 35 dx2y2 Ryd( 3d) 0.00061 2.92022 328 O 35 dz2 Ryd( 3d) 0.00136 3.09963 329 O 36 S Cor( 1S) 1.99974 -18.99688 330 O 36 S Val( 2S) 1.69188 -0.95928 331 O 36 S Ryd( 3S) 0.00091 2.13301 332 O 36 px Val( 2p) 1.59996 -0.36969 333 O 36 px Ryd( 3p) 0.00068 1.23846 334 O 36 py Val( 2p) 1.53244 -0.30771 335 O 36 py Ryd( 3p) 0.00090 1.29812 336 O 36 pz Val( 2p) 1.82357 -0.33254 337 O 36 pz Ryd( 3p) 0.00207 1.29817 338 O 36 dxy Ryd( 3d) 0.00152 3.12101 339 O 36 dxz Ryd( 3d) 0.00140 3.04753 340 O 36 dyz Ryd( 3d) 0.00024 2.78509 341 O 36 dx2y2 Ryd( 3d) 0.00147 3.13877 342 O 36 dz2 Ryd( 3d) 0.00048 2.92861 343 C 37 S Cor( 1S) 1.99927 -10.31326 344 C 37 S Val( 2S) 0.77583 -0.12567 345 C 37 S Ryd( 3S) 0.00834 0.96143 346 C 37 px Val( 2p) 0.74272 -0.08711 347 C 37 px Ryd( 3p) 0.00395 0.66952 348 C 37 py Val( 2p) 0.83789 0.01218 349 C 37 py Ryd( 3p) 0.02001 0.75294 350 C 37 pz Val( 2p) 0.69341 0.03161 351 C 37 pz Ryd( 3p) 0.00952 0.69846 352 C 37 dxy Ryd( 3d) 0.00375 1.66127 353 C 37 dxz Ryd( 3d) 0.00357 1.66805 354 C 37 dyz Ryd( 3d) 0.00380 2.04559 355 C 37 dx2y2 Ryd( 3d) 0.00180 1.91327 356 C 37 dz2 Ryd( 3d) 0.00485 1.93180 357 C 38 S Cor( 1S) 1.99917 -10.17703 358 C 38 S Val( 2S) 1.06542 -0.25483 359 C 38 S Ryd( 3S) 0.00084 1.51936 360 C 38 px Val( 2p) 1.17275 -0.09699 361 C 38 px Ryd( 3p) 0.00169 0.68844 362 C 38 py Val( 2p) 1.08826 -0.09789 363 C 38 py Ryd( 3p) 0.00284 0.68450 364 C 38 pz Val( 2p) 1.23435 -0.10735 365 C 38 pz Ryd( 3p) 0.00397 0.88602 366 C 38 dxy Ryd( 3d) 0.00051 1.88147 367 C 38 dxz Ryd( 3d) 0.00064 1.92673 368 C 38 dyz Ryd( 3d) 0.00070 1.86307 369 C 38 dx2y2 Ryd( 3d) 0.00063 1.87821 370 C 38 dz2 Ryd( 3d) 0.00042 1.98963 371 C 39 S Cor( 1S) 1.99914 -10.23802 372 C 39 S Val( 2S) 1.02978 -0.24901 373 C 39 S Ryd( 3S) 0.00172 1.36229 374 C 39 px Val( 2p) 1.14038 -0.09148 375 C 39 px Ryd( 3p) 0.00170 0.65630 376 C 39 py Val( 2p) 0.81596 -0.04665 377 C 39 py Ryd( 3p) 0.00475 0.66111 378 C 39 pz Val( 2p) 1.07090 -0.08821 379 C 39 pz Ryd( 3p) 0.00563 0.88218 380 C 39 dxy Ryd( 3d) 0.00130 1.90259 381 C 39 dxz Ryd( 3d) 0.00074 1.72982 382 C 39 dyz Ryd( 3d) 0.00164 1.87418 383 C 39 dx2y2 Ryd( 3d) 0.00154 1.88844 384 C 39 dz2 Ryd( 3d) 0.00118 2.00163 385 C 40 S Cor( 1S) 1.99929 -10.18099 386 C 40 S Val( 2S) 1.03462 -0.24103 387 C 40 S Ryd( 3S) 0.00070 1.43514 388 C 40 px Val( 2p) 1.07051 -0.07891 389 C 40 px Ryd( 3p) 0.00248 0.69377 390 C 40 py Val( 2p) 1.13895 -0.08769 391 C 40 py Ryd( 3p) 0.00250 0.69463 392 C 40 pz Val( 2p) 1.18435 -0.09347 393 C 40 pz Ryd( 3p) 0.00465 0.78599 394 C 40 dxy Ryd( 3d) 0.00094 1.95179 395 C 40 dxz Ryd( 3d) 0.00069 1.92108 396 C 40 dyz Ryd( 3d) 0.00033 1.76806 397 C 40 dx2y2 Ryd( 3d) 0.00063 1.85225 398 C 40 dz2 Ryd( 3d) 0.00072 2.00292 399 C 41 S Cor( 1S) 1.99926 -10.17622 400 C 41 S Val( 2S) 1.04199 -0.24602 401 C 41 S Ryd( 3S) 0.00087 1.42957 402 C 41 px Val( 2p) 1.14140 -0.09177 403 C 41 px Ryd( 3p) 0.00342 0.72135 404 C 41 py Val( 2p) 1.17624 -0.09620 405 C 41 py Ryd( 3p) 0.00313 0.75795 406 C 41 pz Val( 2p) 1.09745 -0.08438 407 C 41 pz Ryd( 3p) 0.00204 0.63711 408 C 41 dxy Ryd( 3d) 0.00063 1.87874 409 C 41 dxz Ryd( 3d) 0.00068 1.92455 410 C 41 dyz Ryd( 3d) 0.00069 1.89023 411 C 41 dx2y2 Ryd( 3d) 0.00055 1.93405 412 C 41 dz2 Ryd( 3d) 0.00066 1.89407 413 C 42 S Cor( 1S) 1.99927 -10.17439 414 C 42 S Val( 2S) 1.03129 -0.23731 415 C 42 S Ryd( 3S) 0.00074 1.44810 416 C 42 px Val( 2p) 1.13676 -0.08743 417 C 42 px Ryd( 3p) 0.00315 0.69336 418 C 42 py Val( 2p) 1.23068 -0.09759 419 C 42 py Ryd( 3p) 0.00425 0.84964 420 C 42 pz Val( 2p) 1.03833 -0.07583 421 C 42 pz Ryd( 3p) 0.00154 0.64181 422 C 42 dxy Ryd( 3d) 0.00073 2.10653 423 C 42 dxz Ryd( 3d) 0.00072 1.86504 424 C 42 dyz Ryd( 3d) 0.00052 1.80675 425 C 42 dx2y2 Ryd( 3d) 0.00037 1.80017 426 C 42 dz2 Ryd( 3d) 0.00102 1.96760 427 H 43 S Val( 1S) 0.74035 0.12151 428 H 43 S Ryd( 2S) 0.00230 0.46458 429 H 43 px Ryd( 2p) 0.00017 1.87904 430 H 43 py Ryd( 2p) 0.00023 1.82579 431 H 43 pz Ryd( 2p) 0.00072 2.24628 432 H 44 S Val( 1S) 0.77010 0.10238 433 H 44 S Ryd( 2S) 0.00223 0.47016 434 H 44 px Ryd( 2p) 0.00028 1.87689 435 H 44 py Ryd( 2p) 0.00065 2.19005 436 H 44 pz Ryd( 2p) 0.00020 1.87824 437 H 45 S Val( 1S) 0.77597 0.10359 438 H 45 S Ryd( 2S) 0.00298 0.59304 439 H 45 px Ryd( 2p) 0.00087 2.18577 440 H 45 py Ryd( 2p) 0.00023 1.90486 441 H 45 pz Ryd( 2p) 0.00020 1.87185 442 H 46 S Val( 1S) 0.76679 0.09441 443 H 46 S Ryd( 2S) 0.00213 0.46550 444 H 46 px Ryd( 2p) 0.00019 1.84079 445 H 46 py Ryd( 2p) 0.00074 2.20743 446 H 46 pz Ryd( 2p) 0.00022 1.88681 447 H 47 S Val( 1S) 0.72492 0.12507 448 H 47 S Ryd( 2S) 0.00454 0.61921 449 H 47 px Ryd( 2p) 0.00072 2.19073 450 H 47 py Ryd( 2p) 0.00025 1.88721 451 H 47 pz Ryd( 2p) 0.00036 1.97106 452 H 48 S Val( 1S) 0.77481 0.10216 453 H 48 S Ryd( 2S) 0.00138 0.43162 454 H 48 px Ryd( 2p) 0.00020 1.81266 455 H 48 py Ryd( 2p) 0.00018 1.81369 456 H 48 pz Ryd( 2p) 0.00078 2.25498 457 H 49 S Val( 1S) 0.76186 0.10962 458 H 49 S Ryd( 2S) 0.00194 0.46197 459 H 49 px Ryd( 2p) 0.00022 1.86402 460 H 49 py Ryd( 2p) 0.00019 1.83493 461 H 49 pz Ryd( 2p) 0.00073 2.23687 462 H 50 S Val( 1S) 0.76747 0.10356 463 H 50 S Ryd( 2S) 0.00244 0.46018 464 H 50 px Ryd( 2p) 0.00055 2.10989 465 H 50 py Ryd( 2p) 0.00027 1.89065 466 H 50 pz Ryd( 2p) 0.00030 1.92897 467 H 51 S Val( 1S) 0.75926 0.11039 468 H 51 S Ryd( 2S) 0.00190 0.45808 469 H 51 px Ryd( 2p) 0.00046 2.03667 470 H 51 py Ryd( 2p) 0.00052 2.07309 471 H 51 pz Ryd( 2p) 0.00015 1.82272 472 H 52 S Val( 1S) 0.77079 0.10319 473 H 52 S Ryd( 2S) 0.00242 0.50406 474 H 52 px Ryd( 2p) 0.00031 1.92214 475 H 52 py Ryd( 2p) 0.00066 2.18407 476 H 52 pz Ryd( 2p) 0.00016 1.81916 477 O 53 S Cor( 1S) 1.99972 -19.09823 478 O 53 S Val( 2S) 1.61663 -0.94746 479 O 53 S Ryd( 3S) 0.00126 2.13734 480 O 53 px Val( 2p) 1.78845 -0.38634 481 O 53 px Ryd( 3p) 0.00187 1.22667 482 O 53 py Val( 2p) 1.66083 -0.38042 483 O 53 py Ryd( 3p) 0.00209 1.42780 484 O 53 pz Val( 2p) 1.51384 -0.37651 485 O 53 pz Ryd( 3p) 0.00078 1.44742 486 O 53 dxy Ryd( 3d) 0.00072 2.80386 487 O 53 dxz Ryd( 3d) 0.00068 2.91142 488 O 53 dyz Ryd( 3d) 0.00097 3.06085 489 O 53 dx2y2 Ryd( 3d) 0.00101 2.89944 490 O 53 dz2 Ryd( 3d) 0.00111 3.15036 491 O 54 S Cor( 1S) 1.99975 -18.99074 492 O 54 S Val( 2S) 1.69179 -0.95494 493 O 54 S Ryd( 3S) 0.00090 2.13839 494 O 54 px Val( 2p) 1.49324 -0.28795 495 O 54 px Ryd( 3p) 0.00073 1.23285 496 O 54 py Val( 2p) 1.67329 -0.36566 497 O 54 py Ryd( 3p) 0.00096 1.33401 498 O 54 pz Val( 2p) 1.77385 -0.33868 499 O 54 pz Ryd( 3p) 0.00185 1.24123 500 O 54 dxy Ryd( 3d) 0.00156 2.93192 501 O 54 dxz Ryd( 3d) 0.00048 2.79889 502 O 54 dyz Ryd( 3d) 0.00133 3.24120 503 O 54 dx2y2 Ryd( 3d) 0.00089 3.12786 504 O 54 dz2 Ryd( 3d) 0.00097 2.94643 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 0.87838 1.99924 3.06365 0.05872 5.12162 C 2 -0.00964 1.99897 3.99155 0.01912 6.00964 C 3 0.85787 1.99925 3.08490 0.05798 5.14213 C 4 -0.00811 1.99896 3.98948 0.01967 6.00811 O 5 -0.58107 1.99972 6.56931 0.01203 8.58107 O 6 -0.58264 1.99978 6.57260 0.01026 8.58264 O 7 -0.57716 1.99972 6.56539 0.01205 8.57716 O 8 -0.62610 1.99975 6.61643 0.00992 8.62610 C 9 -0.65441 1.99934 4.64369 0.01137 6.65441 H 10 0.23054 0.00000 0.76600 0.00346 0.76946 H 11 0.24334 0.00000 0.75380 0.00287 0.75666 H 12 0.23711 0.00000 0.76023 0.00266 0.76289 C 13 -0.65587 1.99934 4.64497 0.01155 6.65587 H 14 0.23241 0.00000 0.76420 0.00339 0.76759 H 15 0.24710 0.00000 0.75020 0.00271 0.75290 H 16 0.23397 0.00000 0.76331 0.00272 0.76603 H 17 0.26089 0.00000 0.73025 0.00887 0.73911 H 18 0.26394 0.00000 0.73061 0.00544 0.73606 C 19 0.89754 1.99926 3.04427 0.05893 5.10246 C 20 -0.57322 1.99916 4.56192 0.01214 6.57322 C 21 -0.07885 1.99913 4.05892 0.02080 6.07885 C 22 -0.44154 1.99929 4.42857 0.01368 6.44154 C 23 -0.46913 1.99926 4.45722 0.01265 6.46913 C 24 -0.44935 1.99927 4.43707 0.01301 6.44935 H 25 0.25515 0.00000 0.74145 0.00340 0.74485 H 26 0.22736 0.00000 0.76928 0.00336 0.77264 H 27 0.22110 0.00000 0.77193 0.00696 0.77890 H 28 0.23087 0.00000 0.76588 0.00324 0.76913 H 29 0.27865 0.00000 0.71762 0.00373 0.72135 H 30 0.22633 0.00000 0.77096 0.00271 0.77367 H 31 0.23531 0.00000 0.76164 0.00305 0.76469 H 32 0.22879 0.00000 0.76763 0.00358 0.77121 H 33 0.23791 0.00000 0.75907 0.00302 0.76209 H 34 0.22507 0.00000 0.77139 0.00353 0.77493 O 35 -0.58845 1.99971 6.57829 0.01044 8.58845 O 36 -0.65726 1.99974 6.64784 0.00967 8.65726 C 37 0.89129 1.99927 3.04986 0.05958 5.10871 C 38 -0.57219 1.99917 4.56078 0.01225 6.57219 C 39 -0.07638 1.99914 4.05702 0.02021 6.07638 C 40 -0.44135 1.99929 4.42842 0.01364 6.44135 C 41 -0.46902 1.99926 4.45708 0.01268 6.46902 C 42 -0.44937 1.99927 4.43706 0.01303 6.44937 H 43 0.25624 0.00000 0.74035 0.00341 0.74376 H 44 0.22654 0.00000 0.77010 0.00336 0.77346 H 45 0.21974 0.00000 0.77597 0.00428 0.78026 H 46 0.22993 0.00000 0.76679 0.00328 0.77007 H 47 0.26921 0.00000 0.72492 0.00587 0.73079 H 48 0.22265 0.00000 0.77481 0.00254 0.77735 H 49 0.23507 0.00000 0.76186 0.00307 0.76493 H 50 0.22897 0.00000 0.76747 0.00356 0.77103 H 51 0.23771 0.00000 0.75926 0.00303 0.76229 H 52 0.22566 0.00000 0.77079 0.00355 0.77434 O 53 -0.58996 1.99972 6.57975 0.01048 8.58996 O 54 -0.64158 1.99975 6.63217 0.00967 8.64158 ======================================================================= * Total * -0.00000 51.98377 147.38601 0.63022 200.00000 Natural Population -------------------------------------------------------- Core 51.98377 ( 99.9688% of 52) Valence 147.38601 ( 99.5851% of 148) Natural Minimal Basis 199.36978 ( 99.6849% of 200) Natural Rydberg Basis 0.63022 ( 0.3151% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 1.00)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.32)3S( 0.01)3p( 0.03)3d( 0.02) C 4 [core]2S( 0.99)2p( 3.00)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.70)2p( 4.88)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.92)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.77) H 11 1S( 0.75) H 12 1S( 0.76) 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( 0.76) H 17 1S( 0.73)2S( 0.01) H 18 1S( 0.73) C 19 [core]2S( 0.78)2p( 2.27)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.07)2p( 3.50)3p( 0.01) C 21 [core]2S( 1.03)2p( 3.03)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.03)2p( 3.39)3p( 0.01) C 23 [core]2S( 1.04)2p( 3.42)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( 0.77)2S( 0.01) H 28 1S( 0.77) H 29 1S( 0.72) 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( 4.96)3d( 0.01) C 37 [core]2S( 0.78)2p( 2.27)3S( 0.01)3p( 0.03)3d( 0.02) C 38 [core]2S( 1.07)2p( 3.50)3p( 0.01) C 39 [core]2S( 1.03)2p( 3.03)3p( 0.01)3d( 0.01) C 40 [core]2S( 1.03)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( 0.78) H 46 1S( 0.77) H 47 1S( 0.72) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.77) H 51 1S( 0.76) H 52 1S( 0.77) O 53 [core]2S( 1.62)2p( 4.96) O 54 [core]2S( 1.69)2p( 4.94)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 196.10064 3.89936 26 61 0 13 12 7 0.73 2(2) 1.90 196.21633 3.78367 26 62 0 12 13 8 0.15 3(3) 1.90 195.33653 4.66347 26 63 0 11 11 8 1.01 4(4) 1.90 195.94372 4.05628 26 62 0 12 12 8 0.15 5(5) 1.90 195.33653 4.66347 26 63 0 11 11 8 1.01 6(6) 1.90 195.94372 4.05628 26 62 0 12 12 8 0.15 7(7) 1.90 195.33653 4.66347 26 63 0 11 11 8 1.01 8(8) 1.90 195.94372 4.05628 26 62 0 12 12 8 0.15 9(9) 1.90 195.33653 4.66347 26 63 0 11 11 8 1.01 10(1) 1.80 196.33330 3.66670 26 60 0 14 5 8 0.15 11(2) 1.80 196.33330 3.66670 26 60 0 14 5 8 0.15 12(1) 1.70 197.26651 2.73349 26 58 0 16 0 6 0.15 13(2) 1.70 197.26651 2.73349 26 58 0 16 0 6 0.15 14(1) 1.60 197.26651 2.73349 26 58 0 16 0 6 0.15 15(2) 1.60 197.26651 2.73349 26 58 0 16 0 6 0.15 16(1) 1.50 196.00800 3.99200 26 58 0 16 1 7 0.73 17(2) 1.50 197.26651 2.73349 26 58 0 16 0 6 0.15 18(3) 1.50 197.26651 2.73349 26 58 0 16 0 6 0.15 19(1) 1.70 197.26651 2.73349 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 145.28274 ( 98.164% of 148) ================== ============================ Total Lewis 197.26651 ( 98.633% of 200) ----------------------------------------------------- Valence non-Lewis 2.27111 ( 1.136% of 200) Rydberg non-Lewis 0.46238 ( 0.231% of 200) ================== ============================ Total non-Lewis 2.73349 ( 1.367% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98313) BD ( 1) C 1 - C 4 ( 48.23%) 0.6945* C 1 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%) -0.0001 -0.6263 0.0370 0.4588 -0.0250 -0.4122 0.0121 -0.4739 -0.0004 0.0140 0.0166 -0.0110 -0.0024 0.0050 ( 51.77%) 0.7195* C 4 s( 26.31%)p 2.80( 73.62%)d 0.00( 0.07%) -0.0001 -0.5130 0.0049 -0.4910 -0.0160 0.4994 -0.0017 0.4954 -0.0094 0.0131 0.0157 -0.0159 0.0014 -0.0023 2. (1.99229) BD ( 1) C 1 - O 7 ( 29.99%) 0.5477* C 1 s( 27.32%)p 2.65( 72.36%)d 0.01( 0.32%) -0.0001 0.5225 0.0131 -0.2435 0.0196 -0.1434 -0.0291 -0.8005 -0.0402 0.0092 0.0336 0.0092 0.0045 0.0436 ( 70.01%) 0.8367* O 7 s( 33.49%)p 1.98( 66.43%)d 0.00( 0.07%) -0.0001 0.5787 0.0040 0.2784 0.0108 0.1266 -0.0062 0.7554 0.0042 0.0023 0.0068 0.0128 -0.0017 0.0229 3. (1.99408) BD ( 1) C 1 - O 8 ( 32.88%) 0.5734* C 1 s( 32.92%)p 2.03( 66.89%)d 0.01( 0.19%) -0.0003 0.5713 0.0525 0.6820 0.0544 -0.3800 -0.0266 0.2361 -0.0021 -0.0274 0.0172 -0.0115 0.0182 -0.0198 ( 67.12%) 0.8193* O 8 s( 44.11%)p 1.27( 55.80%)d 0.00( 0.09%) 0.0000 0.6639 0.0178 -0.6846 -0.0134 0.2151 0.0049 -0.2071 -0.0071 -0.0140 0.0135 -0.0060 0.0175 -0.0121 4. (1.98975) BD ( 2) C 1 - O 8 ( 29.92%) 0.5470* C 1 s( 0.20%)p99.99( 99.23%)d 2.89( 0.57%) -0.0000 0.0443 0.0032 0.5091 -0.0112 0.8116 -0.0235 -0.2712 0.0136 0.0407 -0.0047 0.0268 0.0560 -0.0126 ( 70.08%) 0.8371* O 8 s( 0.24%)p99.99( 99.61%)d 0.62( 0.15%) 0.0000 0.0488 0.0011 0.4061 0.0001 0.8654 0.0092 -0.2869 -0.0035 -0.0230 0.0050 -0.0140 -0.0267 0.0044 5. (1.98410) BD ( 1) C 2 - C 3 ( 52.25%) 0.7228* C 2 s( 26.73%)p 2.74( 73.21%)d 0.00( 0.07%) 0.0001 0.5169 -0.0065 -0.5908 -0.0147 -0.1070 0.0056 0.6093 -0.0119 0.0029 -0.0223 -0.0039 0.0079 0.0093 ( 47.75%) 0.6910* C 3 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) 0.0001 0.6218 -0.0374 0.5425 -0.0250 0.0596 -0.0020 -0.5593 0.0011 0.0027 -0.0224 -0.0033 0.0114 -0.0009 6. (1.98074) BD ( 1) C 2 - O 7 ( 30.26%) 0.5501* C 2 s( 17.84%)p 4.59( 81.86%)d 0.02( 0.30%) -0.0002 0.4218 0.0217 0.7441 0.0264 -0.4225 -0.0207 0.2911 -0.0214 -0.0347 0.0295 -0.0182 0.0212 -0.0141 ( 69.74%) 0.8351* O 7 s( 28.85%)p 2.46( 71.09%)d 0.00( 0.07%) -0.0001 0.5371 -0.0008 -0.6904 0.0049 0.4266 -0.0042 -0.2281 -0.0111 -0.0219 -0.0011 0.0026 0.0067 -0.0120 7. (1.98015) BD ( 1) C 2 - C 13 ( 51.84%) 0.7200* C 2 s( 30.42%)p 2.29( 69.54%)d 0.00( 0.04%) -0.0001 0.5513 0.0177 -0.2147 0.0176 -0.3328 0.0066 -0.7336 0.0047 0.0052 0.0062 0.0132 -0.0014 0.0114 ( 48.16%) 0.6940* C 13 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.05%) 0.0005 0.5327 0.0170 0.2275 0.0139 0.3140 0.0076 0.7516 0.0044 0.0039 0.0089 0.0128 -0.0011 0.0145 8. (1.96179) BD ( 1) C 2 - H 18 ( 63.64%) 0.7977* C 2 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) -0.0002 0.5001 -0.0178 0.2173 0.0027 0.8349 -0.0064 -0.0671 -0.0175 0.0068 -0.0010 0.0043 -0.0147 -0.0087 ( 36.36%) 0.6030* H 18 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0073 -0.0111 -0.0347 0.0042 9. (1.99198) BD ( 1) C 3 - O 5 ( 29.95%) 0.5473* C 3 s( 27.31%)p 2.65( 72.36%)d 0.01( 0.33%) 0.0001 -0.5225 -0.0106 -0.2341 0.0261 -0.0631 0.0067 -0.8137 -0.0446 -0.0010 -0.0367 -0.0078 -0.0022 -0.0431 ( 70.05%) 0.8370* O 5 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.07%) 0.0001 -0.5745 -0.0037 0.2710 0.0130 0.0517 0.0038 0.7700 0.0020 -0.0001 -0.0047 -0.0003 0.0001 -0.0268 10. (1.99459) BD ( 1) C 3 - O 6 ( 33.20%) 0.5762* C 3 s( 33.24%)p 2.00( 66.58%)d 0.01( 0.18%) -0.0003 0.5741 0.0526 -0.7679 -0.0596 -0.2345 -0.0038 -0.1321 0.0092 0.0177 0.0114 0.0027 0.0288 -0.0226 ( 66.80%) 0.8173* O 6 s( 43.36%)p 1.30( 56.55%)d 0.00( 0.09%) 0.0000 0.6583 0.0182 0.7339 0.0185 -0.0012 0.0018 0.1629 0.0058 0.0029 0.0113 0.0006 0.0236 -0.0144 11. (1.98929) BD ( 2) C 3 - O 6 ( 31.54%) 0.5616* C 3 s( 0.46%)p99.99( 99.00%)d 1.20( 0.55%) -0.0000 0.0672 0.0060 -0.2353 -0.0044 0.9649 -0.0306 -0.0509 -0.0023 -0.0670 0.0084 -0.0167 0.0251 -0.0013 ( 68.46%) 0.8274* O 6 s( 0.57%)p99.99( 99.27%)d 0.28( 0.16%) 0.0000 0.0754 0.0015 -0.0582 0.0010 0.9940 0.0077 -0.0356 0.0011 0.0382 -0.0018 0.0070 -0.0088 -0.0023 12. (1.98084) BD ( 1) C 4 - O 5 ( 30.71%) 0.5542* C 4 s( 18.28%)p 4.45( 81.42%)d 0.02( 0.30%) -0.0002 0.4270 0.0224 -0.8535 -0.0309 -0.2365 -0.0021 -0.1674 0.0262 0.0253 0.0226 0.0091 0.0362 -0.0219 ( 69.29%) 0.8324* O 5 s( 28.85%)p 2.46( 71.08%)d 0.00( 0.07%) -0.0001 0.5371 -0.0002 0.8020 -0.0044 0.2387 0.0017 0.1020 0.0115 0.0116 -0.0084 -0.0028 0.0196 -0.0102 13. (1.97996) BD ( 1) C 4 - C 9 ( 51.82%) 0.7198* C 4 s( 30.43%)p 2.28( 69.53%)d 0.00( 0.04%) -0.0001 0.5514 0.0175 0.1443 -0.0156 -0.1010 0.0091 0.8148 -0.0073 -0.0029 0.0048 -0.0058 -0.0001 0.0174 ( 48.18%) 0.6941* C 9 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) 0.0005 0.5329 0.0166 -0.1602 -0.0111 0.0773 0.0089 -0.8267 -0.0071 -0.0010 0.0067 -0.0037 0.0006 0.0201 14. (1.95982) BD ( 1) C 4 - H 17 ( 63.74%) 0.7984* C 4 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.03%) -0.0002 0.4997 -0.0195 0.0691 -0.0037 0.8266 -0.0005 -0.2474 0.0199 0.0033 -0.0033 -0.0134 -0.0118 -0.0028 ( 36.26%) 0.6022* H 17 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0105 -0.0044 -0.0349 0.0097 15. (1.98783) BD ( 1) C 9 - H 10 ( 61.66%) 0.7852* C 9 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) -0.0000 -0.4887 0.0055 0.0888 -0.0026 0.8294 -0.0083 -0.2543 -0.0187 -0.0031 0.0004 0.0061 0.0128 0.0072 ( 38.34%) 0.6192* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0031 -0.0292 0.0097 16. (1.97932) BD ( 1) C 9 - H 11 ( 62.01%) 0.7875* C 9 s( 23.81%)p 3.20( 76.17%)d 0.00( 0.03%) 0.0000 0.4879 -0.0045 0.8145 -0.0037 0.2559 -0.0038 0.1802 0.0175 0.0089 0.0017 0.0009 0.0110 -0.0081 ( 37.99%) 0.6163* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 -0.0295 -0.0079 -0.0067 17. (1.98458) BD ( 1) C 9 - H 12 ( 61.84%) 0.7864* C 9 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) 0.0000 0.4886 -0.0030 -0.5501 0.0101 0.4900 -0.0100 0.4668 0.0101 -0.0111 -0.0078 0.0084 0.0014 -0.0039 ( 38.16%) 0.6178* H 12 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0010 0.0199 -0.0165 -0.0169 18. (1.98746) BD ( 1) C 13 - H 14 ( 61.74%) 0.7858* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) -0.0000 -0.4884 0.0057 0.1697 0.0019 0.8533 -0.0020 -0.0620 0.0206 -0.0051 0.0003 0.0042 0.0126 0.0078 ( 38.26%) 0.6185* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0065 -0.0302 0.0014 19. (1.97862) BD ( 1) C 13 - H 15 ( 62.18%) 0.7885* C 13 s( 23.81%)p 3.20( 76.16%)d 0.00( 0.03%) 0.0000 0.4880 -0.0047 -0.7164 0.0012 0.4006 -0.0117 -0.2959 -0.0147 -0.0127 0.0049 -0.0036 0.0050 -0.0068 ( 37.82%) 0.6150* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0004 0.0271 -0.0126 0.0104 20. (1.98513) BD ( 1) C 13 - H 16 ( 61.70%) 0.7855* C 13 s( 23.92%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0030 0.6369 -0.0134 0.1108 -0.0092 -0.5850 -0.0067 0.0038 -0.0129 -0.0040 0.0087 0.0006 ( 38.30%) 0.6189* H 16 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0011 -0.0224 -0.0030 0.0209 21. (1.98594) BD ( 1) C 19 - C 20 ( 48.43%) 0.6959* C 19 s( 40.94%)p 1.44( 59.01%)d 0.00( 0.05%) 0.0001 0.6387 -0.0382 0.4009 -0.0292 0.3448 -0.0233 -0.5559 -0.0116 0.0097 -0.0174 -0.0112 -0.0004 0.0021 ( 51.57%) 0.7181* C 20 s( 25.33%)p 2.95( 74.62%)d 0.00( 0.05%) 0.0002 0.5033 0.0054 -0.4537 -0.0132 -0.3379 -0.0159 0.6524 -0.0076 0.0077 -0.0168 -0.0120 0.0003 0.0081 22. (1.99305) BD ( 1) C 19 - O 35 ( 29.95%) 0.5472* C 19 s( 26.89%)p 2.71( 72.78%)d 0.01( 0.33%) 0.0001 -0.5184 -0.0142 -0.3348 0.0093 0.0937 0.0211 -0.7772 -0.0489 0.0072 -0.0407 0.0033 -0.0055 -0.0390 ( 70.05%) 0.8370* O 35 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.07%) 0.0001 -0.5840 -0.0032 0.3265 0.0092 -0.0887 0.0029 0.7373 0.0036 0.0023 -0.0095 0.0091 0.0001 -0.0230 23. (1.99427) BD ( 1) C 19 - O 36 ( 32.52%) 0.5703* C 19 s( 31.82%)p 2.14( 67.97%)d 0.01( 0.21%) 0.0002 -0.5615 -0.0541 0.7249 0.0560 0.3726 0.0201 0.1086 -0.0063 -0.0300 -0.0064 -0.0062 -0.0229 0.0253 ( 67.48%) 0.8214* O 36 s( 44.37%)p 1.25( 55.54%)d 0.00( 0.08%) -0.0000 -0.6659 -0.0170 -0.7148 -0.0159 -0.1913 -0.0027 -0.0873 -0.0025 -0.0133 -0.0063 -0.0031 -0.0198 0.0151 24. (1.99021) BD ( 2) C 19 - O 36 ( 29.05%) 0.5390* C 19 s( 0.20%)p99.99( 99.20%)d 3.00( 0.60%) 0.0000 0.0448 0.0010 -0.4419 -0.0007 0.8521 -0.0374 0.2629 -0.0086 -0.0504 -0.0162 -0.0170 0.0539 -0.0064 ( 70.95%) 0.8423* O 36 s( 0.30%)p99.99( 99.56%)d 0.46( 0.14%) -0.0000 0.0548 0.0015 -0.3264 -0.0072 0.8974 0.0051 0.2893 0.0019 0.0267 0.0083 0.0083 -0.0230 0.0016 25. (1.97464) BD ( 1) C 20 - C 22 ( 50.94%) 0.7137* C 20 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) 0.0001 0.5303 0.0075 0.2356 0.0028 0.7963 0.0083 0.1673 -0.0267 0.0079 0.0003 0.0107 -0.0124 -0.0052 ( 49.06%) 0.7004* C 22 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0003 0.5168 0.0074 -0.2431 0.0025 -0.8114 -0.0014 -0.1187 -0.0275 0.0112 0.0004 0.0039 -0.0166 -0.0097 26. (1.97485) BD ( 1) C 20 - H 25 ( 62.71%) 0.7919* C 20 s( 23.16%)p 3.32( 76.82%)d 0.00( 0.02%) 0.0002 -0.4812 0.0011 0.4922 -0.0131 0.0223 0.0076 0.7247 -0.0020 -0.0016 -0.0129 -0.0028 -0.0060 -0.0061 ( 37.29%) 0.6107* H 25 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0020 -0.0184 -0.0026 -0.0257 27. (1.96021) BD ( 1) C 20 - H 29 ( 63.86%) 0.7991* C 20 s( 23.31%)p 3.29( 76.66%)d 0.00( 0.03%) -0.0002 0.4828 -0.0074 0.7038 -0.0102 -0.5003 -0.0019 -0.1423 -0.0244 -0.0144 0.0006 -0.0016 0.0009 -0.0089 ( 36.14%) 0.6012* H 29 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0035 -0.0268 0.0209 0.0081 28. (1.98714) BD ( 1) C 21 - C 23 ( 49.54%) 0.7038* C 21 s( 30.68%)p 2.26( 69.27%)d 0.00( 0.05%) 0.0002 0.5539 0.0042 -0.0120 0.0187 0.8265 0.0028 0.0926 0.0239 -0.0028 -0.0001 0.0034 -0.0180 -0.0105 ( 50.46%) 0.7104* C 23 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0100 -0.0363 0.0091 -0.8476 -0.0102 -0.0982 0.0180 0.0015 0.0015 0.0051 -0.0189 -0.0103 29. (1.98519) BD ( 1) C 21 - H 27 ( 61.80%) 0.7861* C 21 s( 26.44%)p 2.78( 73.53%)d 0.00( 0.03%) -0.0000 0.5138 -0.0184 0.4856 0.0145 -0.2648 -0.0174 -0.6543 0.0265 -0.0059 -0.0126 0.0069 0.0018 0.0091 ( 38.20%) 0.6180* H 27 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0067 -0.0208 0.0149 0.0233 30. (1.98210) BD ( 1) C 21 - H 30 ( 61.43%) 0.7838* C 21 s( 24.54%)p 3.07( 75.42%)d 0.00( 0.04%) -0.0001 0.4954 0.0035 0.2355 -0.0107 -0.4092 -0.0094 0.7284 -0.0215 -0.0052 0.0045 -0.0128 -0.0045 0.0112 ( 38.57%) 0.6211* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0102 0.0164 -0.0252 31. (1.98802) BD ( 1) C 21 - O 35 ( 29.78%) 0.5457* C 21 s( 18.30%)p 4.45( 81.39%)d 0.02( 0.31%) -0.0000 0.4270 0.0254 -0.8387 -0.0307 -0.2781 -0.0312 -0.1750 0.0234 0.0272 0.0198 0.0058 0.0375 -0.0234 ( 70.22%) 0.8380* O 35 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.06%) -0.0002 0.5489 0.0002 0.7810 -0.0009 0.2707 -0.0082 0.1210 0.0135 0.0167 -0.0058 -0.0032 0.0138 -0.0103 32. (1.98495) BD ( 1) C 22 - C 24 ( 50.17%) 0.7083* C 22 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) 0.0002 0.5302 0.0064 -0.0878 -0.0014 0.2462 0.0275 0.8058 -0.0066 -0.0004 -0.0038 0.0086 -0.0020 0.0176 ( 49.83%) 0.7059* C 24 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) 0.0002 0.5253 0.0069 0.1015 -0.0051 -0.2823 0.0265 -0.7954 -0.0154 -0.0025 -0.0037 0.0120 -0.0027 0.0163 33. (1.98128) BD ( 1) C 22 - H 26 ( 61.56%) 0.7846* C 22 s( 22.64%)p 3.42( 77.33%)d 0.00( 0.03%) -0.0001 0.4757 -0.0074 0.8386 -0.0077 0.0884 0.0113 -0.2489 -0.0133 0.0030 -0.0078 -0.0010 0.0144 -0.0056 ( 38.44%) 0.6200* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0294 -0.0040 0.0099 34. (1.97895) BD ( 1) C 22 - H 31 ( 61.80%) 0.7862* C 22 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) -0.0001 0.4738 -0.0039 -0.4788 0.0172 0.5216 0.0007 -0.5231 -0.0009 -0.0107 0.0095 -0.0106 -0.0001 -0.0002 ( 38.20%) 0.6180* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0158 -0.0188 0.0191 35. (1.98216) BD ( 1) C 23 - C 24 ( 50.21%) 0.7086* C 23 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) 0.0003 0.5289 0.0068 -0.4698 -0.0001 0.4106 0.0225 -0.5742 0.0139 -0.0073 0.0149 -0.0101 0.0012 0.0049 ( 49.79%) 0.7056* C 24 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) 0.0003 0.5244 0.0069 0.4814 0.0034 -0.4241 0.0219 0.5585 0.0223 -0.0116 0.0133 -0.0116 -0.0000 0.0028 36. (1.97243) BD ( 1) C 23 - H 28 ( 61.54%) 0.7845* C 23 s( 22.25%)p 3.49( 77.71%)d 0.00( 0.03%) -0.0001 0.4717 -0.0085 0.8394 -0.0044 0.2605 0.0067 -0.0656 0.0180 0.0059 -0.0028 -0.0006 0.0141 -0.0089 ( 38.46%) 0.6202* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 -0.0295 -0.0104 0.0018 37. (1.97983) BD ( 1) C 23 - H 32 ( 61.60%) 0.7849* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%) -0.0001 0.4769 -0.0051 -0.2696 0.0162 0.2097 0.0042 0.8095 -0.0059 -0.0015 -0.0090 0.0065 0.0011 0.0132 ( 38.40%) 0.6197* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0089 -0.0079 -0.0288 38. (1.97719) BD ( 1) C 24 - H 33 ( 61.92%) 0.7869* C 24 s( 22.67%)p 3.41( 77.30%)d 0.00( 0.03%) -0.0001 0.4761 -0.0010 0.1957 -0.0165 0.8562 -0.0088 0.0351 0.0031 0.0065 -0.0001 0.0014 -0.0134 -0.0089 ( 38.08%) 0.6171* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0057 -0.0305 -0.0015 39. (1.97728) BD ( 1) C 24 - H 34 ( 61.45%) 0.7839* C 24 s( 22.13%)p 3.52( 77.83%)d 0.00( 0.04%) 0.0001 -0.4703 0.0107 0.8478 -0.0004 0.0768 -0.0258 -0.2301 -0.0038 -0.0043 0.0079 0.0006 -0.0142 0.0084 ( 38.55%) 0.6209* H 34 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0037 -0.0299 -0.0007 0.0091 40. (1.98646) BD ( 1) C 37 - C 38 ( 48.29%) 0.6949* C 37 s( 40.82%)p 1.45( 59.12%)d 0.00( 0.05%) 0.0001 0.6378 -0.0383 -0.1911 -0.0136 -0.6647 0.0314 -0.3337 -0.0178 0.0069 0.0018 0.0142 -0.0135 -0.0099 ( 51.71%) 0.7191* C 38 s( 25.36%)p 2.94( 74.59%)d 0.00( 0.06%) 0.0002 0.5035 0.0049 0.2655 -0.0113 0.7287 0.0169 0.3793 -0.0085 0.0095 0.0050 0.0167 -0.0113 -0.0057 41. (1.99302) BD ( 1) C 37 - O 53 ( 29.88%) 0.5466* C 37 s( 26.79%)p 2.72( 72.89%)d 0.01( 0.33%) -0.0001 0.5174 0.0132 0.2236 0.0140 0.0179 0.0336 0.8220 0.0397 -0.0041 0.0236 -0.0049 0.0092 0.0510 ( 70.12%) 0.8374* O 53 s( 33.95%)p 1.94( 65.98%)d 0.00( 0.07%) -0.0001 0.5827 0.0027 -0.2120 -0.0007 -0.0084 0.0078 -0.7840 -0.0064 0.0030 0.0120 0.0098 0.0009 0.0213 42. (1.99444) BD ( 1) C 37 - O 54 ( 32.61%) 0.5711* C 37 s( 32.02%)p 2.12( 67.77%)d 0.01( 0.21%) -0.0002 0.5633 0.0546 -0.0721 0.0097 0.7380 0.0562 -0.3525 -0.0186 -0.0048 0.0001 -0.0312 -0.0301 -0.0138 ( 67.39%) 0.8209* O 54 s( 44.33%)p 1.25( 55.58%)d 0.00( 0.09%) 0.0000 0.6656 0.0168 -0.0821 -0.0024 -0.6296 -0.0138 0.3903 0.0101 0.0022 -0.0026 -0.0231 -0.0172 -0.0040 43. (1.98993) BD ( 2) C 37 - O 54 ( 29.63%) 0.5443* C 37 s( 0.23%)p99.99( 99.18%)d 2.59( 0.59%) 0.0000 0.0478 0.0013 0.9493 -0.0332 -0.0816 0.0211 -0.2869 0.0048 0.0646 -0.0359 -0.0135 0.0071 0.0153 ( 70.37%) 0.8389* O 54 s( 0.33%)p99.99( 99.52%)d 0.43( 0.14%) -0.0000 0.0577 0.0014 0.9541 0.0066 -0.1968 0.0031 -0.2149 -0.0030 -0.0315 0.0177 0.0037 -0.0068 -0.0081 44. (1.97487) BD ( 1) C 38 - C 40 ( 50.88%) 0.7133* C 38 s( 28.11%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0001 0.5301 0.0078 0.6079 -0.0084 -0.5901 -0.0148 0.0046 -0.0222 -0.0145 0.0041 -0.0012 0.0038 -0.0109 ( 49.12%) 0.7008* C 40 s( 26.77%)p 2.73( 73.18%)d 0.00( 0.05%) 0.0003 0.5173 0.0074 -0.5910 -0.0167 0.6169 -0.0089 0.0346 -0.0201 -0.0192 -0.0006 0.0030 -0.0016 -0.0113 45. (1.97489) BD ( 1) C 38 - H 43 ( 62.76%) 0.7922* C 38 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.02%) 0.0002 -0.4816 0.0007 0.2364 0.0094 -0.1824 0.0047 0.8237 -0.0107 0.0017 -0.0069 0.0083 0.0001 -0.0112 ( 37.24%) 0.6102* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0095 0.0084 -0.0291 46. (1.96154) BD ( 1) C 38 - H 47 ( 63.55%) 0.7972* C 38 s( 23.26%)p 3.30( 76.71%)d 0.00( 0.03%) 0.0002 -0.4823 0.0076 0.7096 0.0107 0.2936 -0.0024 -0.4203 0.0244 -0.0035 0.0147 0.0027 -0.0073 -0.0015 ( 36.45%) 0.6038* H 47 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0053 -0.0298 -0.0105 0.0139 47. (1.98743) BD ( 1) C 39 - C 41 ( 49.59%) 0.7042* C 39 s( 30.67%)p 2.26( 69.29%)d 0.00( 0.04%) 0.0002 0.5538 0.0034 0.6716 0.0069 -0.4550 -0.0096 -0.1839 0.0281 -0.0153 -0.0078 0.0047 0.0073 -0.0083 ( 50.41%) 0.7100* C 41 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0002 0.5187 0.0102 -0.6732 -0.0019 0.5011 0.0041 0.1602 0.0220 -0.0185 -0.0053 0.0034 0.0059 -0.0092 48. (1.98566) BD ( 1) C 39 - H 45 ( 61.53%) 0.7844* C 39 s( 26.17%)p 2.82( 73.80%)d 0.00( 0.03%) 0.0000 -0.5112 0.0179 0.7400 0.0071 0.3953 -0.0075 0.1814 -0.0337 -0.0117 -0.0066 -0.0050 -0.0097 0.0062 ( 38.47%) 0.6202* H 45 s( 99.89%)p 0.00( 0.11%) -0.9994 0.0044 -0.0309 -0.0132 -0.0035 49. (1.98230) BD ( 1) C 39 - H 48 ( 61.25%) 0.7826* C 39 s( 24.47%)p 3.08( 75.49%)d 0.00( 0.04%) -0.0001 0.4947 0.0033 -0.0022 -0.0149 0.2624 0.0078 0.8278 -0.0211 0.0006 -0.0002 0.0122 0.0003 0.0147 ( 38.75%) 0.6225* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0016 -0.0090 -0.0303 50. (1.98829) BD ( 1) C 39 - O 53 ( 30.11%) 0.5487* C 39 s( 18.65%)p 4.35( 81.04%)d 0.02( 0.31%) 0.0000 0.4310 0.0255 0.0181 0.0007 0.7502 0.0474 -0.4949 0.0127 0.0011 -0.0001 -0.0448 -0.0331 -0.0002 ( 69.89%) 0.8360* O 53 s( 30.08%)p 2.32( 69.86%)d 0.00( 0.06%) -0.0002 0.5484 0.0009 -0.0321 0.0015 -0.7196 0.0087 0.4236 0.0132 0.0051 -0.0000 -0.0091 -0.0206 -0.0099 51. (1.98490) BD ( 1) C 40 - C 42 ( 50.14%) 0.7081* C 40 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0002 0.5301 0.0065 0.6456 0.0179 0.1441 -0.0164 0.5294 -0.0142 0.0042 0.0167 0.0050 0.0089 0.0019 ( 49.86%) 0.7061* C 42 s( 27.63%)p 2.62( 72.32%)d 0.00( 0.04%) 0.0002 0.5256 0.0069 -0.6735 0.0140 -0.1321 -0.0155 -0.5013 -0.0230 0.0037 0.0161 0.0031 0.0124 0.0002 52. (1.98119) BD ( 1) C 40 - H 44 ( 61.52%) 0.7843* C 40 s( 22.61%)p 3.42( 77.36%)d 0.00( 0.03%) 0.0001 -0.4755 0.0073 0.3769 -0.0046 0.7707 0.0038 -0.1928 0.0180 -0.0120 0.0021 0.0061 0.0091 0.0066 ( 38.48%) 0.6204* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 -0.0131 -0.0278 0.0054 53. (1.97889) BD ( 1) C 40 - H 49 ( 61.80%) 0.7861* C 40 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) -0.0001 0.4736 -0.0040 0.3015 -0.0065 -0.0618 -0.0140 -0.8248 0.0075 0.0001 -0.0107 0.0015 0.0020 0.0140 ( 38.20%) 0.6181* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0101 0.0034 0.0293 54. (1.98218) BD ( 1) C 41 - C 42 ( 50.25%) 0.7089* C 41 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.04%) 0.0003 0.5293 0.0067 0.1849 0.0242 -0.0352 -0.0093 -0.8266 0.0046 -0.0019 -0.0050 0.0001 0.0003 0.0193 ( 49.75%) 0.7053* C 42 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.05%) 0.0003 0.5242 0.0071 -0.2096 0.0270 0.0286 -0.0092 0.8240 0.0132 -0.0008 -0.0094 0.0018 0.0027 0.0188 55. (1.97300) BD ( 1) C 41 - H 46 ( 61.50%) 0.7843* C 41 s( 22.29%)p 3.49( 77.68%)d 0.00( 0.03%) 0.0001 -0.4720 0.0084 0.1690 -0.0164 0.8113 -0.0041 -0.2993 -0.0101 -0.0077 0.0034 0.0101 0.0110 0.0054 ( 38.50%) 0.6204* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 -0.0046 -0.0292 0.0105 56. (1.97977) BD ( 1) C 41 - H 50 ( 61.61%) 0.7849* C 41 s( 22.73%)p 3.40( 77.24%)d 0.00( 0.03%) -0.0001 0.4767 -0.0051 0.6950 -0.0063 0.2975 -0.0164 0.4478 0.0022 0.0085 0.0124 0.0051 0.0068 -0.0024 ( 38.39%) 0.6196* H 50 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 -0.0248 -0.0098 -0.0161 57. (1.97708) BD ( 1) C 42 - H 51 ( 61.91%) 0.7868* C 42 s( 22.65%)p 3.41( 77.32%)d 0.00( 0.03%) -0.0001 0.4759 -0.0010 0.5923 0.0012 -0.6365 0.0186 -0.1296 -0.0033 -0.0145 -0.0031 0.0031 -0.0010 -0.0086 ( 38.09%) 0.6172* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0217 0.0217 0.0051 58. (1.97718) BD ( 1) C 42 - H 52 ( 61.47%) 0.7841* C 42 s( 22.13%)p 3.52( 77.83%)d 0.00( 0.04%) -0.0001 0.4703 -0.0107 0.3881 0.0212 0.7586 -0.0141 -0.2273 -0.0046 0.0109 -0.0036 -0.0074 -0.0099 -0.0084 ( 38.53%) 0.6207* H 52 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0037 -0.0156 -0.0259 0.0078 59. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0001 -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 0.0002 0.0000 0.0001 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 61. (1.99925) 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 0.0001 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 -0.0002 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 63. (1.99972) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 64. (1.99977) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 65. (1.99972) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 66. (1.99975) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0002 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 67. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 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 -0.0001 -0.0000 -0.0004 -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 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 70. (1.99916) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -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. (1.99913) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0002 -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 0.0001 0.0000 0.0003 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 73. (1.99926) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 74. (1.99927) 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 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 75. (1.99972) CR ( 1) O 35 s(100.00%) 1.0000 0.0002 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 76. (1.99974) CR ( 1) O 36 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0003 -0.0000 -0.0000 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 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 78. (1.99916) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 79. (1.99915) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0001 -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 0.0000 0.0000 -0.0003 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 0.0001 -0.0000 -0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 82. (1.99927) CR ( 1) C 42 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 83. (1.99972) CR ( 1) O 53 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 84. (1.99974) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 85. (1.95806) LP ( 1) O 5 s( 38.00%)p 1.63( 61.96%)d 0.00( 0.04%) -0.0002 0.6164 0.0017 -0.4614 0.0003 -0.1046 0.0002 0.6291 -0.0028 -0.0019 0.0177 0.0045 -0.0040 -0.0093 86. (1.80460) LP ( 2) O 5 s( 0.13%)p99.99( 99.81%)d 0.55( 0.07%) 0.0000 0.0353 -0.0032 0.2634 -0.0032 -0.9637 -0.0003 -0.0016 -0.0002 -0.0093 -0.0061 0.0229 0.0062 -0.0004 87. (1.97596) LP ( 1) O 6 s( 56.04%)p 0.78( 43.94%)d 0.00( 0.02%) -0.0005 0.7485 -0.0105 -0.6453 0.0027 -0.0986 0.0004 -0.1150 0.0026 -0.0035 -0.0038 -0.0008 -0.0113 0.0045 88. (1.84206) LP ( 2) O 6 s( 0.04%)p99.99( 99.86%)d 2.81( 0.10%) -0.0001 0.0189 0.0002 0.2002 -0.0015 -0.0248 0.0001 -0.9787 0.0108 0.0005 -0.0290 -0.0047 0.0068 -0.0100 89. (1.95765) LP ( 1) O 7 s( 37.51%)p 1.67( 62.45%)d 0.00( 0.04%) -0.0002 0.6124 0.0017 0.3747 -0.0012 -0.4486 0.0015 -0.5319 0.0023 0.0079 0.0124 -0.0140 0.0031 -0.0035 90. (1.79467) LP ( 2) O 7 s( 0.13%)p99.99( 99.80%)d 0.54( 0.07%) 0.0000 0.0357 -0.0033 -0.5518 0.0027 -0.7746 -0.0019 0.3058 0.0007 -0.0023 -0.0138 -0.0126 0.0150 0.0110 91. (1.97007) LP ( 1) O 8 s( 55.66%)p 0.80( 44.32%)d 0.00( 0.01%) -0.0004 0.7460 -0.0104 0.5825 -0.0028 -0.2464 0.0003 0.2080 -0.0017 0.0072 -0.0063 0.0018 -0.0068 0.0030 92. (1.85083) LP ( 2) O 8 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0038 -0.0007 0.1607 -0.0031 -0.3777 0.0034 -0.9113 0.0090 0.0120 0.0225 -0.0073 0.0003 0.0143 93. (1.95861) LP ( 1) O 35 s( 35.74%)p 1.80( 64.22%)d 0.00( 0.04%) -0.0002 0.5978 0.0015 -0.3971 0.0022 -0.3377 0.0024 0.6086 -0.0014 -0.0059 0.0132 0.0113 0.0006 -0.0075 94. (1.79372) LP ( 2) O 35 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0017 0.0029 0.3531 0.0028 -0.8967 0.0011 -0.2656 0.0002 -0.0030 -0.0098 0.0176 0.0112 0.0106 95. (1.96511) LP ( 1) O 36 s( 55.32%)p 0.81( 44.66%)d 0.00( 0.01%) -0.0004 0.7437 -0.0102 -0.6159 0.0011 -0.2322 0.0019 -0.1155 0.0024 -0.0064 -0.0038 -0.0006 -0.0083 0.0042 96. (1.86064) LP ( 2) O 36 s( 0.02%)p99.99( 99.90%)d 5.18( 0.08%) 0.0001 0.0125 -0.0019 -0.0413 0.0016 -0.3207 0.0047 0.9457 -0.0089 -0.0091 0.0252 0.0077 0.0020 0.0069 97. (1.95919) LP ( 1) O 53 s( 35.94%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0002 0.5995 0.0014 0.2244 0.0003 0.6689 -0.0028 0.3775 -0.0013 -0.0076 -0.0039 -0.0149 0.0095 0.0035 98. (1.79867) LP ( 2) O 53 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0070 -0.0030 0.9503 -0.0004 -0.1840 0.0032 -0.2498 -0.0011 -0.0154 -0.0139 0.0074 -0.0106 0.0070 99. (1.96650) LP ( 1) O 54 s( 55.34%)p 0.81( 44.64%)d 0.00( 0.01%) -0.0004 0.7439 -0.0101 -0.0021 0.0019 0.5765 -0.0011 -0.3378 0.0021 -0.0006 -0.0006 0.0089 0.0082 0.0000 100. (1.85825) LP ( 2) O 54 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0001 0.0043 -0.0017 0.2855 -0.0015 0.4809 -0.0056 0.8284 -0.0080 -0.0076 0.0035 -0.0141 0.0122 0.0211 101. (0.01975) RY*( 1) C 1 s( 20.63%)p 3.83( 79.01%)d 0.02( 0.36%) -0.0000 -0.0645 0.4497 -0.0429 0.7961 0.0288 -0.3796 0.0048 0.0978 0.0329 0.0391 -0.0068 -0.0153 0.0261 102. (0.01213) RY*( 2) C 1 s( 0.17%)p99.99( 57.46%)d99.99( 42.37%) 0.0000 0.0285 0.0298 -0.0111 0.0316 -0.0239 0.1937 -0.0532 0.7297 -0.1559 -0.5231 0.2088 -0.0203 -0.2859 103. (0.00696) RY*( 3) C 1 s( 0.24%)p 7.45( 1.82%)d99.99( 97.94%) 0.0000 0.0023 0.0493 0.0308 0.0316 0.0579 0.0769 -0.0272 -0.0790 -0.5706 -0.2441 -0.5382 -0.4881 0.2575 104. (0.00400) RY*( 4) C 1 s( 0.24%)p99.99( 43.76%)d99.99( 56.01%) -0.0000 0.0137 0.0466 0.0032 -0.2376 -0.0077 -0.2047 0.0281 0.5817 0.2404 0.2244 -0.1796 0.0073 0.6478 105. (0.00349) RY*( 5) C 1 s( 30.92%)p 1.49( 46.01%)d 0.75( 23.07%) -0.0000 -0.0002 0.5560 -0.0436 -0.4961 -0.0030 -0.4536 0.0083 -0.0796 -0.1320 -0.1962 -0.1842 0.2954 -0.2315 106. (0.00275) RY*( 6) C 1 s( 19.93%)p 2.05( 40.93%)d 1.96( 39.14%) 0.0000 0.0122 0.4463 -0.0301 0.0053 0.0329 0.6168 -0.0049 0.1639 -0.0754 0.5067 -0.2628 0.1354 -0.2039 107. (0.00103) RY*( 7) C 1 s( 27.69%)p 0.58( 15.93%)d 2.04( 56.37%) -0.0000 0.0128 0.5261 0.0078 -0.1364 0.0123 0.2952 0.0264 -0.2295 0.1614 -0.2313 0.5033 -0.3025 0.3734 108. (0.00039) RY*( 8) C 1 s( 0.06%)p99.99( 15.84%)d99.99( 84.10%) 0.0000 0.0017 0.0246 0.0064 -0.1949 0.0192 -0.3072 -0.0048 0.1599 -0.1821 0.4752 0.3137 -0.6192 -0.3167 109. (0.00004) RY*( 9) C 1 s( 0.32%)p 0.58( 0.19%)d99.99( 99.49%) 110. (0.00396) RY*( 1) C 2 s( 9.16%)p 8.20( 75.05%)d 1.72( 15.79%) -0.0000 -0.0081 0.3025 -0.0240 0.8064 0.0239 -0.0820 0.0230 0.3030 0.0713 0.2611 -0.1026 -0.0906 0.2568 111. (0.00278) RY*( 2) C 2 s( 1.20%)p80.67( 96.45%)d 1.97( 2.35%) 0.0000 0.0227 0.1070 0.0259 -0.2829 0.0052 0.5020 0.0142 0.7947 0.0346 0.0723 0.0854 0.0948 -0.0293 112. (0.00189) RY*( 3) C 2 s( 16.57%)p 1.02( 16.93%)d 4.01( 66.50%) -0.0000 -0.0109 0.4069 -0.0142 -0.1221 0.0275 0.2102 -0.0071 -0.3305 0.1287 0.3455 -0.1277 0.6967 0.1653 113. (0.00158) RY*( 4) C 2 s( 6.04%)p10.55( 63.75%)d 5.00( 30.21%) -0.0000 0.0049 0.2458 -0.0105 -0.2449 0.0009 -0.7160 0.0054 0.2543 0.3523 0.2315 0.2091 0.0736 -0.2743 114. (0.00120) RY*( 5) C 2 s( 5.84%)p 1.19( 6.95%)d14.93( 87.20%) 0.0000 -0.0034 0.2417 0.0195 0.2595 0.0024 0.0413 0.0057 -0.0090 0.0972 -0.6785 0.5386 0.3247 -0.0822 115. (0.00080) RY*( 6) C 2 s( 16.43%)p 0.77( 12.59%)d 4.32( 70.98%) 0.0000 0.0049 0.4054 0.0311 -0.3393 -0.0020 -0.0976 0.0036 -0.0158 0.1693 -0.3084 -0.1260 -0.3353 0.6765 116. (0.00056) RY*( 7) C 2 s( 29.81%)p 0.07( 2.10%)d 2.28( 68.09%) -0.0000 -0.0067 0.5460 -0.0321 -0.0708 0.0258 -0.1144 -0.0107 0.0321 -0.7362 -0.0908 -0.1885 -0.0655 -0.3014 117. (0.00020) RY*( 8) C 2 s( 12.76%)p 1.43( 18.28%)d 5.40( 68.95%) 0.0000 -0.0002 0.3573 0.0038 0.0493 -0.0103 0.3583 0.0078 -0.2277 0.4865 -0.0282 -0.1740 -0.4024 -0.5098 118. (0.00018) RY*( 9) C 2 s( 2.15%)p 3.89( 8.37%)d41.58( 89.48%) -0.0000 -0.0051 0.1466 -0.0042 -0.0601 -0.0005 0.1768 0.0182 -0.2202 -0.1870 0.4332 0.7415 -0.3274 0.1227 119. (0.02019) RY*( 1) C 3 s( 21.07%)p 3.74( 78.70%)d 0.01( 0.23%) -0.0000 -0.0605 0.4550 0.0514 -0.8745 0.0045 -0.1272 -0.0080 -0.0577 -0.0226 -0.0166 -0.0178 -0.0323 0.0143 120. (0.01206) RY*( 2) C 3 s( 0.11%)p99.99( 51.06%)d99.99( 48.83%) 0.0000 0.0326 0.0009 0.0007 0.0578 -0.0043 -0.0246 0.0610 -0.7092 -0.0525 -0.6428 -0.1441 0.0898 -0.2086 121. (0.00672) RY*( 3) C 3 s( 0.40%)p 5.73( 2.27%)d99.99( 97.33%) 0.0000 0.0009 0.0630 -0.0081 -0.0057 0.0697 0.1092 0.0032 0.0762 0.7254 -0.2803 0.5548 -0.2345 -0.0765 122. (0.00392) RY*( 4) C 3 s( 0.63%)p70.96( 44.73%)d86.68( 54.64%) -0.0000 0.0168 0.0776 -0.0064 0.1271 -0.0093 -0.3353 -0.0222 -0.5640 -0.0380 0.3852 0.3551 -0.2165 0.4728 123. (0.00328) RY*( 5) C 3 s( 35.51%)p 1.21( 42.82%)d 0.61( 21.68%) -0.0000 0.0026 0.5959 0.0422 0.3596 -0.0189 -0.5093 -0.0060 0.1931 -0.1169 -0.0555 0.1932 0.2377 -0.3259 124. (0.00251) RY*( 6) C 3 s( 11.96%)p 3.38( 40.48%)d 3.98( 47.56%) -0.0000 0.0071 0.3458 0.0360 0.1014 0.0260 0.5269 0.0009 -0.3391 0.2131 0.5089 -0.0906 0.1854 -0.3585 125. (0.00084) RY*( 7) C 3 s( 29.33%)p 0.54( 15.91%)d 1.87( 54.76%) -0.0000 0.0146 0.5414 -0.0006 0.2622 0.0115 0.2762 -0.0256 0.1154 0.0539 -0.2472 -0.3637 -0.2633 0.5309 126. (0.00022) RY*( 8) C 3 s( 1.00%)p24.72( 24.73%)d74.22( 74.27%) -0.0000 0.0030 0.1000 0.0010 -0.0191 -0.0154 0.4945 -0.0027 0.0468 -0.5804 -0.1723 0.6033 0.0823 0.0730 127. (0.00004) RY*( 9) C 3 s( 0.19%)p 1.16( 0.22%)d99.99( 99.59%) 128. (0.00408) RY*( 1) C 4 s( 7.86%)p 9.82( 77.18%)d 1.90( 14.96%) -0.0000 -0.0124 0.2800 0.0328 -0.8655 0.0045 0.0042 -0.0252 -0.1450 0.1002 0.2774 0.1068 -0.1351 0.1815 129. (0.00297) RY*( 2) C 4 s( 2.45%)p38.77( 94.99%)d 1.04( 2.56%) 0.0000 0.0217 0.1550 -0.0191 0.2487 0.0105 0.1786 -0.0213 -0.9248 -0.0334 0.1325 -0.0183 0.0461 0.0666 130. (0.00194) RY*( 3) C 4 s( 14.40%)p 1.47( 21.10%)d 4.48( 64.51%) -0.0000 -0.0116 0.3793 0.0226 0.1867 0.0224 0.3135 -0.0019 0.2772 -0.3368 0.5119 0.3087 0.4151 0.0444 131. (0.00162) RY*( 4) C 4 s( 9.34%)p 5.27( 49.25%)d 4.43( 41.41%) -0.0000 0.0037 0.3056 0.0011 -0.0072 0.0009 -0.7001 -0.0060 -0.0474 -0.4732 0.0713 -0.4102 0.1221 -0.0436 132. (0.00126) RY*( 5) C 4 s( 2.39%)p 6.94( 16.56%)d33.98( 81.06%) 0.0000 -0.0038 0.1544 -0.0193 -0.2294 0.0088 0.3336 -0.0055 -0.0342 -0.4503 -0.7227 0.0013 0.2405 0.1664 133. (0.00079) RY*( 6) C 4 s( 18.84%)p 0.74( 13.85%)d 3.57( 67.31%) 0.0000 0.0048 0.4340 -0.0288 0.2948 0.0075 -0.2087 -0.0037 0.0846 0.0285 -0.1845 0.3959 -0.5197 0.4598 134. (0.00056) RY*( 7) C 4 s( 29.66%)p 0.07( 1.97%)d 2.31( 68.37%) -0.0000 -0.0077 0.5445 0.0401 0.0237 0.0171 -0.1313 0.0035 -0.0017 0.5541 -0.2746 0.0913 0.3531 -0.4103 135. (0.00018) RY*( 8) C 4 s( 11.29%)p 1.83( 20.69%)d 6.02( 68.01%) -0.0000 -0.0045 0.3360 0.0007 0.1083 -0.0126 0.3996 -0.0162 0.1874 0.1965 0.0764 -0.7460 -0.1850 0.2121 136. (0.00018) RY*( 9) C 4 s( 3.75%)p 1.30( 4.88%)d24.38( 91.37%) 0.0000 0.0032 0.1936 -0.0070 -0.0293 -0.0032 0.2187 0.0058 -0.0009 -0.3185 0.0030 0.0508 -0.5515 -0.7110 137. (0.00273) RY*( 1) O 5 s( 9.49%)p 8.91( 84.55%)d 0.63( 5.97%) -0.0000 -0.0107 0.3078 -0.0049 -0.4482 -0.0013 -0.1556 0.0032 0.7876 0.0049 0.2317 0.0532 0.0557 0.0060 138. (0.00246) RY*( 2) O 5 s( 13.13%)p 6.49( 85.17%)d 0.13( 1.70%) 0.0000 0.0032 0.3623 0.0024 0.5806 -0.0004 -0.7164 -0.0021 0.0381 -0.0950 0.0096 0.0132 0.0834 0.0281 139. (0.00122) RY*( 3) O 5 s( 65.78%)p 0.46( 30.03%)d 0.06( 4.19%) -0.0000 -0.0004 0.8110 -0.0003 0.1523 -0.0046 0.5078 -0.0058 -0.1384 0.1311 0.0213 -0.0037 0.0399 -0.1506 140. (0.00067) RY*( 4) O 5 s( 4.80%)p16.76( 80.48%)d 3.07( 14.72%) -0.0000 -0.0049 0.2191 -0.0025 -0.6186 0.0024 -0.4118 0.0000 -0.5026 0.0166 -0.0932 0.0024 0.1851 -0.3225 141. (0.00015) RY*( 5) O 5 s( 0.15%)p14.04( 2.07%)d99.99( 97.78%) 0.0000 0.0012 0.0384 0.0006 -0.0279 -0.0001 0.1411 0.0025 0.0008 -0.8081 0.0142 -0.4333 0.3652 0.0590 142. (0.00005) RY*( 6) O 5 s( 2.40%)p 5.55( 13.30%)d35.16( 84.31%) 143. (0.00004) RY*( 7) O 5 s( 4.16%)p 0.75( 3.12%)d22.30( 92.72%) 144. (0.00001) RY*( 8) O 5 s( 0.04%)p11.25( 0.46%)d99.99( 99.49%) 145. (0.00001) RY*( 9) O 5 s( 0.10%)p11.04( 1.06%)d99.99( 98.85%) 146. (0.00198) RY*( 1) O 6 s( 0.69%)p99.99( 98.32%)d 1.44( 0.99%) -0.0000 0.0033 0.0827 0.0010 0.1750 0.0002 0.0291 -0.0076 -0.9755 -0.0052 -0.0977 -0.0125 0.0073 -0.0104 147. (0.00064) RY*( 2) O 6 s( 0.84%)p99.99( 97.31%)d 2.22( 1.85%) 0.0000 -0.0001 0.0914 0.0005 -0.1430 -0.0108 0.9759 -0.0000 0.0096 0.0579 -0.0068 0.1136 -0.0401 0.0251 148. (0.00042) RY*( 3) O 6 s( 96.43%)p 0.03( 2.78%)d 0.01( 0.79%) -0.0000 -0.0054 0.9820 -0.0195 0.1070 -0.0014 -0.0790 -0.0041 0.0987 -0.0147 0.0045 -0.0035 -0.0203 0.0851 149. (0.00014) RY*( 4) O 6 s( 0.88%)p99.99( 93.66%)d 6.24( 5.47%) 0.0000 0.0166 0.0921 0.0159 -0.9428 0.0029 -0.1533 0.0050 -0.1544 -0.0513 -0.1376 0.0140 -0.1222 0.1340 150. (0.00004) RY*( 5) O 6 s( 1.00%)p 4.73( 4.73%)d94.36( 94.27%) 151. (0.00001) RY*( 6) O 6 s( 0.04%)p32.29( 1.41%)d99.99( 98.54%) 152. (0.00001) RY*( 7) O 6 s( 0.03%)p54.48( 1.46%)d99.99( 98.51%) 153. (0.00000) RY*( 8) O 6 s( 0.09%)p 1.67( 0.15%)d99.99( 99.76%) 154. (0.00000) RY*( 9) O 6 s( 0.01%)p 1.00( 0.55%)d99.99( 99.44%) 155. (0.00279) RY*( 1) O 7 s( 6.71%)p13.09( 87.82%)d 0.82( 5.47%) -0.0000 -0.0108 0.2588 0.0049 0.4329 -0.0041 -0.5050 -0.0025 -0.6601 0.0249 0.1979 -0.0847 0.0741 0.0478 156. (0.00251) RY*( 2) O 7 s( 15.14%)p 5.47( 82.77%)d 0.14( 2.09%) 0.0000 0.0019 0.3891 -0.0022 -0.7489 0.0013 -0.5116 0.0019 0.0717 0.0331 0.0198 0.0367 0.1324 0.0236 157. (0.00114) RY*( 3) O 7 s( 62.11%)p 0.54( 33.56%)d 0.07( 4.33%) 0.0000 -0.0002 0.7881 -0.0016 -0.0080 -0.0023 0.5678 0.0072 -0.1143 -0.1199 0.0665 -0.1037 -0.0376 -0.1109 158. (0.00069) RY*( 4) O 7 s( 8.23%)p 9.27( 76.31%)d 1.88( 15.45%) -0.0000 -0.0042 0.2869 0.0034 0.4549 0.0011 -0.3508 -0.0004 0.6581 -0.1579 -0.0750 -0.0962 0.1497 -0.3038 159. (0.00016) RY*( 5) O 7 s( 0.24%)p10.70( 2.58%)d99.99( 97.18%) -0.0000 0.0010 0.0491 -0.0019 0.0785 -0.0017 0.1318 -0.0030 -0.0476 0.4711 -0.0389 0.5852 0.5993 -0.2164 160. (0.00006) RY*( 6) O 7 s( 3.02%)p 4.35( 13.15%)d27.72( 83.82%) 161. (0.00004) RY*( 7) O 7 s( 4.45%)p 0.59( 2.62%)d20.89( 92.93%) 162. (0.00002) RY*( 8) O 7 s( 0.03%)p25.93( 0.79%)d99.99( 99.18%) 163. (0.00001) RY*( 9) O 7 s( 0.09%)p 7.20( 0.62%)d99.99( 99.29%) 164. (0.00200) RY*( 1) O 8 s( 0.72%)p99.99( 98.17%)d 1.54( 1.11%) 0.0000 0.0031 0.0848 -0.0021 -0.0617 0.0020 0.4166 0.0060 0.8968 -0.0340 -0.0894 0.0349 -0.0061 -0.0264 165. (0.00070) RY*( 2) O 8 s( 0.14%)p99.99( 98.23%)d12.02( 1.63%) -0.0000 0.0011 0.0369 -0.0046 0.5491 -0.0105 0.7613 0.0020 -0.3180 -0.0492 -0.0217 -0.0857 -0.0244 0.0742 166. (0.00045) RY*( 3) O 8 s( 92.86%)p 0.07( 6.04%)d 0.01( 1.10%) -0.0000 -0.0062 0.9636 0.0171 -0.2057 -0.0073 0.0470 0.0065 -0.1244 0.0388 0.0013 0.0358 -0.0245 0.0872 167. (0.00024) RY*( 4) O 8 s( 5.14%)p18.20( 93.62%)d 0.24( 1.24%) 0.0000 0.0115 0.2265 -0.0008 0.8036 0.0066 -0.4785 -0.0072 0.2475 0.0085 -0.0663 0.0645 0.0611 -0.0066 168. (0.00005) RY*( 5) O 8 s( 0.87%)p 0.16( 0.14%)d99.99( 98.99%) 169. (0.00001) RY*( 6) O 8 s( 0.09%)p16.54( 1.53%)d99.99( 98.37%) 170. (0.00001) RY*( 7) O 8 s( 0.01%)p 1.00( 1.16%)d85.44( 98.84%) 171. (0.00000) RY*( 8) O 8 s( 0.13%)p 5.60( 0.73%)d99.99( 99.14%) 172. (0.00000) RY*( 9) O 8 s( 0.02%)p31.08( 0.74%)d99.99( 99.23%) 173. (0.00424) RY*( 1) C 9 s( 3.08%)p30.04( 92.44%)d 1.46( 4.49%) -0.0000 0.0093 0.1752 0.0087 0.5369 -0.0144 -0.6934 -0.0051 -0.3937 0.0191 -0.0865 0.1833 0.0275 0.0518 174. (0.00297) RY*( 2) C 9 s( 1.22%)p77.82( 94.75%)d 3.31( 4.03%) 0.0000 0.0008 0.1103 -0.0056 -0.8115 -0.0086 -0.5336 0.0082 -0.0638 0.0044 0.0943 0.1561 0.0791 -0.0273 175. (0.00064) RY*( 3) C 9 s( 26.69%)p 2.57( 68.63%)d 0.18( 4.68%) 0.0000 0.0114 0.5165 0.0052 -0.1387 0.0008 0.3727 0.0283 -0.7262 0.0396 0.0901 -0.1719 -0.0175 -0.0851 176. (0.00014) RY*( 4) C 9 s( 46.72%)p 0.61( 28.64%)d 0.53( 24.64%) -0.0000 -0.0106 0.6835 -0.0080 0.1380 0.0008 -0.0703 -0.0059 0.5122 0.1621 0.1818 -0.0770 0.1978 -0.3768 177. (0.00012) RY*( 5) C 9 s( 1.48%)p 5.18( 7.66%)d61.52( 90.87%) -0.0000 -0.0002 0.1215 0.0025 -0.0284 -0.0094 0.2750 -0.0052 -0.0064 -0.1025 -0.4141 0.8017 0.2642 -0.1190 178. (0.00006) RY*( 6) C 9 s( 15.97%)p 0.29( 4.55%)d 4.98( 79.47%) 179. (0.00001) RY*( 7) C 9 s( 1.02%)p 0.92( 0.94%)d96.29( 98.05%) 180. (0.00001) RY*( 8) C 9 s( 1.42%)p 0.40( 0.58%)d68.87( 98.00%) 181. (0.00001) RY*( 9) C 9 s( 2.41%)p 0.80( 1.94%)d39.71( 95.65%) 182. (0.00235) RY*( 1) H 10 s( 99.16%)p 0.01( 0.84%) 0.0048 0.9958 0.0238 -0.0709 0.0526 183. (0.00020) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 0.0019 0.0216 -0.9812 0.0970 0.1653 184. (0.00013) RY*( 3) H 10 s( 0.01%)p99.99( 99.99%) 0.0105 0.0029 -0.1901 -0.5996 -0.7773 185. (0.00004) RY*( 4) H 10 s( 0.87%)p99.99( 99.13%) 186. (0.00169) RY*( 1) H 11 s( 98.48%)p 0.02( 1.52%) 0.0038 0.9924 0.1210 -0.0232 0.0070 187. (0.00022) RY*( 2) H 11 s( 0.31%)p99.99( 99.69%) 0.0003 0.0554 -0.2872 0.9348 0.2014 188. (0.00015) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) -0.0049 0.0229 -0.2959 -0.2884 0.9103 189. (0.00005) RY*( 4) H 11 s( 1.26%)p78.47( 98.74%) 190. (0.00154) RY*( 1) H 12 s( 97.97%)p 0.02( 2.03%) 0.0050 0.9898 -0.0369 0.0784 0.1130 191. (0.00020) RY*( 2) H 12 s( 0.05%)p99.99( 99.95%) 0.0025 0.0228 -0.6563 -0.7470 0.1039 192. (0.00015) RY*( 3) H 12 s( 0.04%)p99.99( 99.96%) 0.0081 0.0184 -0.6048 0.4396 -0.6638 193. (0.00004) RY*( 4) H 12 s( 2.03%)p48.21( 97.97%) 194. (0.00441) RY*( 1) C 13 s( 3.04%)p30.49( 92.62%)d 1.43( 4.34%) -0.0000 0.0091 0.1740 -0.0117 -0.7037 -0.0082 -0.2938 0.0094 0.5869 -0.0879 -0.1094 -0.0662 0.0374 0.1339 195. (0.00290) RY*( 2) C 13 s( 1.40%)p67.66( 94.69%)d 2.79( 3.91%) 0.0000 0.0013 0.1183 0.0027 0.6037 -0.0132 -0.7013 -0.0040 0.3006 -0.0538 0.0463 -0.1247 0.1167 0.0700 196. (0.00064) RY*( 3) C 13 s( 26.91%)p 2.50( 67.25%)d 0.22( 5.84%) 0.0000 0.0113 0.5186 -0.0070 0.2879 -0.0077 0.5408 -0.0282 0.5443 0.0541 0.1550 0.0395 -0.0676 -0.1591 197. (0.00014) RY*( 4) C 13 s( 48.35%)p 0.61( 29.53%)d 0.46( 22.12%) -0.0000 -0.0108 0.6952 0.0078 -0.1829 0.0006 -0.2029 0.0061 -0.4697 -0.1886 0.1751 -0.1652 0.1040 -0.3419 198. (0.00011) RY*( 5) C 13 s( 1.65%)p 5.06( 8.36%)d54.44( 89.98%) -0.0000 0.0004 0.1286 -0.0057 0.1275 -0.0059 0.2516 0.0067 -0.0629 -0.3417 -0.6290 -0.3649 0.4075 0.2969 199. (0.00007) RY*( 6) C 13 s( 13.42%)p 0.29( 3.84%)d 6.17( 82.74%) 200. (0.00001) RY*( 7) C 13 s( 0.59%)p 0.73( 0.43%)d99.99( 98.97%) 201. (0.00001) RY*( 8) C 13 s( 0.34%)p 1.74( 0.59%)d99.99( 99.08%) 202. (0.00001) RY*( 9) C 13 s( 4.30%)p 0.65( 2.81%)d21.58( 92.88%) 203. (0.00227) RY*( 1) H 14 s( 99.07%)p 0.01( 0.93%) 0.0048 0.9953 -0.0490 -0.0780 -0.0280 204. (0.00020) RY*( 2) H 14 s( 0.05%)p99.99( 99.95%) 0.0022 0.0216 0.9527 -0.2827 -0.1092 205. (0.00013) RY*( 3) H 14 s( 0.01%)p99.99( 99.99%) 0.0104 0.0041 0.0195 -0.3021 0.9530 206. (0.00004) RY*( 4) H 14 s( 0.96%)p99.99( 99.04%) 207. (0.00153) RY*( 1) H 15 s( 97.80%)p 0.02( 2.20%) 0.0045 0.9889 -0.1470 0.0186 0.0050 208. (0.00022) RY*( 2) H 15 s( 0.42%)p99.99( 99.58%) 0.0001 0.0648 0.5100 0.7128 -0.4770 209. (0.00016) RY*( 3) H 15 s( 0.13%)p99.99( 99.87%) -0.0035 0.0361 0.1386 -0.6191 -0.7721 210. (0.00004) RY*( 4) H 15 s( 1.75%)p56.30( 98.25%) 211. (0.00161) RY*( 1) H 16 s( 98.18%)p 0.02( 1.82%) 0.0049 0.9908 0.0524 0.0158 -0.1233 212. (0.00020) RY*( 2) H 16 s( 0.04%)p99.99( 99.96%) 0.0023 0.0198 0.4338 -0.8703 0.2324 213. (0.00015) RY*( 3) H 16 s( 0.02%)p99.99( 99.98%) 0.0080 0.0124 0.7309 0.4911 0.4736 214. (0.00004) RY*( 4) H 16 s( 1.85%)p52.97( 98.15%) 215. (0.00763) RY*( 1) H 17 s( 99.50%)p 0.01( 0.50%) 0.0120 0.9974 0.0167 0.0251 -0.0642 216. (0.00019) RY*( 2) H 17 s( 0.29%)p99.99( 99.71%) -0.0040 0.0536 -0.6792 0.1545 0.7155 217. (0.00011) RY*( 3) H 17 s( 0.31%)p99.99( 99.69%) -0.0315 0.0462 0.3097 -0.8255 0.4686 218. (0.00006) RY*( 4) H 17 s( 0.04%)p99.99( 99.96%) 219. (0.00417) RY*( 1) H 18 s( 99.56%)p 0.00( 0.44%) 0.0084 0.9977 0.0122 0.0369 0.0541 220. (0.00018) RY*( 2) H 18 s( 0.03%)p99.99( 99.97%) 0.0157 0.0089 0.8892 0.1125 -0.4430 221. (0.00011) RY*( 3) H 18 s( 0.48%)p99.99( 99.52%) -0.0203 0.0661 -0.2957 -0.5951 -0.7441 222. (0.00004) RY*( 4) H 18 s( 0.07%)p99.99( 99.93%) 223. (0.01972) RY*( 1) C 19 s( 20.10%)p 3.93( 78.99%)d 0.04( 0.90%) -0.0000 -0.0684 0.4431 0.0470 -0.7888 0.0144 -0.3754 -0.0157 0.1556 -0.0448 0.0732 0.0221 0.0282 0.0197 224. (0.01270) RY*( 2) C 19 s( 0.04%)p99.99( 63.55%)d99.99( 36.41%) 0.0000 -0.0106 0.0168 -0.0165 0.2654 0.0157 -0.0809 -0.0644 0.7442 -0.1359 0.5376 0.1856 0.1107 0.1000 225. (0.00673) RY*( 3) C 19 s( 0.02%)p99.99( 2.77%)d99.99( 97.21%) -0.0000 -0.0012 0.0143 -0.0276 -0.0770 0.0673 0.1271 0.0171 -0.0019 0.6260 0.0856 0.5263 -0.4786 0.2587 226. (0.00359) RY*( 4) C 19 s( 2.43%)p12.17( 29.57%)d27.99( 68.00%) -0.0000 -0.0043 0.1558 0.0200 0.1332 0.0104 -0.0615 0.0152 0.5229 0.3476 -0.6328 -0.0479 0.0419 -0.3932 227. (0.00307) RY*( 5) C 19 s( 10.90%)p 6.19( 67.49%)d 1.98( 21.61%) -0.0000 0.0139 0.3298 0.0088 -0.1717 0.0457 0.7955 -0.0003 0.1022 0.0206 0.2305 -0.2916 -0.1311 -0.2456 228. (0.00249) RY*( 6) C 19 s( 21.32%)p 0.93( 19.72%)d 2.77( 58.96%) -0.0000 0.0059 0.4617 0.0510 0.2563 0.0110 -0.0739 0.0005 -0.3513 0.1320 0.2224 0.4224 0.3953 -0.4336 229. (0.00113) RY*( 7) C 19 s( 42.09%)p 0.28( 11.98%)d 1.09( 45.93%) -0.0000 0.0130 0.6486 0.0030 0.3420 0.0039 0.0238 -0.0335 -0.0332 -0.1350 -0.2444 -0.1081 -0.0415 0.6066 230. (0.00034) RY*( 8) C 19 s( 1.98%)p13.03( 25.78%)d36.52( 72.25%) -0.0000 -0.0071 0.1405 -0.0061 0.2442 0.0150 -0.4323 -0.0003 -0.1047 0.2953 0.3423 -0.5528 -0.4154 -0.1998 231. (0.00005) RY*( 9) C 19 s( 1.27%)p 0.94( 1.20%)d76.67( 97.53%) 232. (0.00328) RY*( 1) C 20 s( 0.52%)p99.99( 93.39%)d11.60( 6.08%) 0.0000 -0.0112 0.0715 -0.0150 -0.9306 0.0098 0.0208 -0.0191 -0.2583 -0.1655 -0.0762 -0.0730 -0.1322 -0.0695 233. (0.00254) RY*( 2) C 20 s( 6.90%)p12.31( 84.99%)d 1.17( 8.10%) -0.0000 0.0226 0.2618 0.0191 -0.2594 0.0056 -0.1464 0.0041 0.8722 -0.0256 0.0833 0.2569 0.0379 0.0775 234. (0.00105) RY*( 3) C 20 s( 18.52%)p 2.79( 51.72%)d 1.61( 29.75%) 0.0000 -0.0120 0.4302 0.0110 0.0026 0.0033 -0.7009 -0.0110 -0.1603 0.4412 -0.0590 -0.1748 0.1198 -0.2335 235. (0.00060) RY*( 4) C 20 s( 53.27%)p 0.59( 31.59%)d 0.28( 15.13%) -0.0000 0.0024 0.7299 -0.0048 0.1252 -0.0147 0.5477 -0.0025 -0.0011 0.0113 0.0680 -0.2209 -0.2070 -0.2344 236. (0.00030) RY*( 5) C 20 s( 0.22%)p67.61( 14.63%)d99.99( 85.16%) -0.0000 0.0008 0.0465 -0.0027 -0.1271 -0.0040 0.3476 0.0002 -0.0962 0.3104 -0.1711 0.3727 0.7497 -0.1580 237. (0.00012) RY*( 6) C 20 s( 1.96%)p 1.27( 2.48%)d48.88( 95.56%) 0.0000 0.0036 0.1398 0.0035 0.0708 0.0203 -0.1192 0.0002 0.0720 -0.6197 -0.2072 -0.4839 0.5359 0.0856 238. (0.00007) RY*( 7) C 20 s( 0.48%)p15.06( 7.25%)d99.99( 92.27%) 239. (0.00005) RY*( 8) C 20 s( 16.38%)p 0.67( 10.90%)d 4.44( 72.72%) 240. (0.00004) RY*( 9) C 20 s( 1.82%)p 1.70( 3.10%)d52.16( 95.08%) 241. (0.00408) RY*( 1) C 21 s( 4.26%)p20.68( 88.01%)d 1.82( 7.73%) -0.0000 0.0291 0.2042 -0.0083 -0.1357 0.0125 0.2364 -0.0428 -0.8965 -0.1167 0.1538 -0.1855 -0.0465 0.0589 242. (0.00347) RY*( 2) C 21 s( 1.95%)p42.15( 82.35%)d 8.03( 15.70%) -0.0000 -0.0170 0.1387 0.0304 -0.6717 0.0296 -0.6075 -0.0025 0.0388 -0.3216 0.1851 0.0419 0.0951 0.0921 243. (0.00195) RY*( 3) C 21 s( 6.46%)p 8.31( 53.69%)d 6.17( 39.84%) -0.0000 -0.0138 0.2538 0.0203 0.3605 0.0068 -0.5987 0.0014 -0.2194 0.5634 0.2070 0.1529 -0.1207 -0.0144 244. (0.00164) RY*( 4) C 21 s( 24.80%)p 1.55( 38.49%)d 1.48( 36.71%) 0.0000 0.0007 0.4980 0.0243 -0.3993 -0.0088 0.4110 -0.0063 0.2363 0.3402 0.1793 0.2665 -0.3823 0.0450 245. (0.00089) RY*( 5) C 21 s( 7.86%)p 0.86( 6.73%)d10.87( 85.42%) -0.0000 -0.0049 0.2803 0.0281 -0.2471 0.0099 -0.0723 -0.0003 -0.0092 0.3149 -0.5909 -0.4317 0.1931 -0.4269 246. (0.00037) RY*( 6) C 21 s( 0.04%)p99.99( 5.39%)d99.99( 94.57%) -0.0000 -0.0057 0.0195 0.0449 -0.0452 0.0164 0.1917 0.0055 0.1132 0.2479 0.5727 -0.1522 0.7197 -0.1227 247. (0.00025) RY*( 7) C 21 s( 24.81%)p 0.19( 4.62%)d 2.84( 70.57%) 0.0000 0.0003 0.4981 0.0067 0.2018 0.0028 0.0493 0.0088 -0.0536 -0.2363 -0.3321 0.5283 0.4806 0.1720 248. (0.00008) RY*( 8) C 21 s( 29.86%)p 0.68( 20.28%)d 1.67( 49.86%) 249. (0.00003) RY*( 9) C 21 s( 0.00%)p 1.00( 0.82%)d99.99( 99.18%) 250. (0.00506) RY*( 1) C 22 s( 1.63%)p57.44( 93.36%)d 3.08( 5.01%) -0.0000 0.0096 0.1271 0.0212 0.8533 -0.0085 -0.3339 0.0133 0.3053 -0.1332 0.1115 -0.0818 -0.1101 0.0336 251. (0.00237) RY*( 2) C 22 s( 1.21%)p67.32( 81.69%)d14.09( 17.10%) -0.0000 0.0261 0.1070 -0.0038 -0.3731 -0.0121 -0.2410 0.0029 0.7870 0.1247 -0.1128 -0.3496 0.1432 -0.0001 252. (0.00113) RY*( 3) C 22 s( 7.37%)p 9.10( 67.05%)d 3.47( 25.58%) 0.0000 -0.0059 0.2714 0.0045 0.0825 -0.0045 0.7102 -0.0165 0.3988 0.1615 0.2870 0.2691 -0.2407 -0.1305 253. (0.00064) RY*( 4) C 22 s( 29.32%)p 0.59( 17.19%)d 1.82( 53.48%) 0.0000 0.0018 0.5415 0.0041 -0.1147 0.0124 -0.3580 -0.0031 -0.1745 0.4378 0.4501 0.2236 0.1730 0.2462 254. (0.00041) RY*( 5) C 22 s( 34.30%)p 0.12( 3.95%)d 1.80( 61.75%) 0.0000 0.0018 0.5857 0.0007 -0.1076 0.0120 -0.1660 -0.0061 -0.0125 -0.3036 -0.5452 0.3603 -0.2132 -0.2299 255. (0.00014) RY*( 6) C 22 s( 2.28%)p 4.93( 11.22%)d38.02( 86.50%) -0.0000 -0.0041 0.1508 -0.0070 0.1075 -0.0221 0.3053 -0.0172 0.0815 -0.2837 -0.2201 0.0997 0.5499 0.6509 256. (0.00002) RY*( 7) C 22 s( 0.07%)p99.99( 8.65%)d99.99( 91.29%) 257. (0.00002) RY*( 8) C 22 s( 0.51%)p 4.51( 2.30%)d99.99( 97.19%) 258. (0.00001) RY*( 9) C 22 s( 23.40%)p 0.63( 14.66%)d 2.65( 61.94%) 259. (0.00444) RY*( 1) C 23 s( 0.64%)p99.99( 92.00%)d11.52( 7.36%) -0.0000 0.0103 0.0792 0.0161 0.6133 0.0006 -0.0184 -0.0230 -0.7367 -0.0098 -0.0631 0.1205 -0.0995 0.2123 260. (0.00202) RY*( 2) C 23 s( 3.44%)p23.70( 81.46%)d 4.39( 15.10%) -0.0000 0.0219 0.1841 -0.0044 -0.5576 0.0023 -0.5721 -0.0044 -0.4200 0.2424 0.1105 0.0596 0.2308 0.1523 261. (0.00115) RY*( 3) C 23 s( 20.53%)p 2.52( 51.70%)d 1.35( 27.76%) 0.0000 -0.0057 0.4531 0.0054 0.3503 0.0198 -0.5475 0.0053 0.3068 -0.0057 0.0489 -0.4760 -0.2198 0.0177 262. (0.00086) RY*( 4) C 23 s( 22.61%)p 1.95( 44.11%)d 1.47( 33.27%) 0.0000 0.0020 0.4755 0.0111 -0.3558 -0.0023 0.4967 0.0122 -0.2599 0.0954 -0.0597 -0.3522 -0.4418 -0.0288 263. (0.00029) RY*( 5) C 23 s( 32.56%)p 0.00( 0.07%)d 2.07( 67.36%) 0.0000 -0.0015 0.5707 0.0014 -0.0007 0.0064 0.0090 0.0061 -0.0234 -0.5182 0.0514 0.4116 0.2199 -0.4298 264. (0.00011) RY*( 6) C 23 s( 0.39%)p 8.59( 3.38%)d99.99( 96.23%) -0.0000 -0.0001 0.0627 -0.0111 0.0655 0.0216 -0.1479 -0.0084 0.0832 0.5667 -0.4235 0.4169 -0.3263 -0.4260 265. (0.00008) RY*( 7) C 23 s( 9.85%)p 1.55( 15.23%)d 7.61( 74.92%) 266. (0.00001) RY*( 8) C 23 s( 0.28%)p 6.43( 1.80%)d99.99( 97.92%) 267. (0.00002) RY*( 9) C 23 s( 9.74%)p 1.06( 10.34%)d 8.21( 79.92%) 268. (0.00441) RY*( 1) C 24 s( 3.37%)p26.86( 90.42%)d 1.85( 6.21%) -0.0000 0.0226 0.1821 -0.0162 -0.4734 -0.0304 -0.8236 0.0005 0.0234 -0.0230 0.0270 -0.0008 -0.2445 -0.0333 269. (0.00175) RY*( 2) C 24 s( 3.73%)p16.11( 60.09%)d 9.70( 36.18%) 0.0000 -0.0218 0.1919 -0.0096 -0.6009 0.0092 0.4008 0.0012 0.2811 0.1433 0.2785 -0.1304 -0.0688 0.4919 270. (0.00100) RY*( 3) C 24 s( 1.72%)p45.80( 78.64%)d11.44( 19.64%) -0.0000 0.0006 0.1310 0.0012 -0.1852 0.0003 0.1004 0.0171 -0.8612 -0.0198 0.4084 -0.0949 0.0971 -0.1041 271. (0.00056) RY*( 4) C 24 s( 43.71%)p 0.34( 14.93%)d 0.95( 41.36%) 0.0000 0.0063 0.6611 -0.0089 0.3529 0.0132 -0.1250 0.0035 -0.0943 -0.1170 -0.2419 -0.3774 0.1488 0.4205 272. (0.00031) RY*( 5) C 24 s( 11.56%)p 1.61( 18.62%)d 6.04( 69.82%) 0.0000 0.0033 0.3400 -0.0079 0.2429 0.0063 -0.1328 -0.0139 0.3305 0.0147 0.6722 0.2976 0.3575 -0.1725 273. (0.00017) RY*( 6) C 24 s( 3.10%)p 1.73( 5.37%)d29.55( 91.54%) -0.0000 0.0009 0.1760 0.0080 -0.0705 -0.0021 -0.0013 0.0264 -0.2189 0.2995 -0.3138 0.7880 0.1460 0.2913 274. (0.00005) RY*( 7) C 24 s( 3.47%)p 3.58( 12.40%)d24.27( 84.13%) 275. (0.00002) RY*( 8) C 24 s( 2.92%)p 1.12( 3.27%)d32.18( 93.81%) 276. (0.00002) RY*( 9) C 24 s( 26.54%)p 0.61( 16.31%)d 2.15( 57.15%) 277. (0.00230) RY*( 1) H 25 s( 99.55%)p 0.00( 0.45%) 0.0041 0.9977 -0.0311 -0.0175 -0.0570 278. (0.00019) RY*( 2) H 25 s( 0.01%)p 1.00( 99.99%) -0.0050 0.0060 0.8544 0.2695 -0.4442 279. (0.00012) RY*( 3) H 25 s( 0.01%)p 1.00( 99.99%) 0.0079 -0.0031 -0.3629 0.9213 -0.1393 280. (0.00004) RY*( 4) H 25 s( 0.54%)p99.99( 99.46%) 281. (0.00226) RY*( 1) H 26 s( 99.28%)p 0.01( 0.72%) 0.0056 0.9964 0.0838 0.0107 0.0105 282. (0.00017) RY*( 2) H 26 s( 0.15%)p99.99( 99.85%) -0.0056 0.0386 -0.4754 0.6805 -0.5562 283. (0.00014) RY*( 3) H 26 s( 0.06%)p99.99( 99.94%) 0.0011 0.0248 -0.1183 -0.6773 -0.7257 284. (0.00004) RY*( 4) H 26 s( 0.61%)p99.99( 99.39%) 285. (0.00566) RY*( 1) H 27 s( 99.76%)p 0.00( 0.24%) 0.0083 0.9988 0.0166 -0.0133 -0.0443 286. (0.00022) RY*( 2) H 27 s( 0.01%)p 1.00( 99.99%) 0.0072 0.0029 0.1214 -0.9145 0.3858 287. (0.00018) RY*( 3) H 27 s( 0.21%)p99.99( 99.79%) -0.0214 0.0408 0.2345 0.4037 0.8831 288. (0.00003) RY*( 4) H 27 s( 0.14%)p99.99( 99.86%) 289. (0.00211) RY*( 1) H 28 s( 99.18%)p 0.01( 0.82%) 0.0055 0.9959 0.0890 0.0178 0.0009 290. (0.00019) RY*( 2) H 28 s( 0.03%)p99.99( 99.97%) -0.0054 0.0152 -0.2446 0.3277 0.9124 291. (0.00015) RY*( 3) H 28 s( 0.01%)p 1.00( 99.99%) 0.0026 0.0067 -0.2488 0.8884 -0.3858 292. (0.00003) RY*( 4) H 28 s( 0.89%)p99.99( 99.11%) 293. (0.00244) RY*( 1) H 29 s( 99.15%)p 0.01( 0.85%) 0.0063 0.9957 0.0666 -0.0590 0.0241 294. (0.00020) RY*( 2) H 29 s( 0.42%)p99.99( 99.58%) -0.0089 0.0640 -0.3209 0.3607 -0.8733 295. (0.00018) RY*( 3) H 29 s( 0.00%)p 1.00(100.00%) -0.0017 0.0018 -0.6640 -0.7451 -0.0636 296. (0.00006) RY*( 4) H 29 s( 0.55%)p99.99( 99.45%) 297. (0.00158) RY*( 1) H 30 s( 99.42%)p 0.01( 0.58%) 0.0035 0.9971 -0.0115 -0.0745 0.0094 298. (0.00020) RY*( 2) H 30 s( 0.04%)p99.99( 99.96%) 0.0072 0.0186 -0.4970 0.4212 0.7585 299. (0.00010) RY*( 3) H 30 s( 0.55%)p99.99( 99.45%) -0.0150 0.0724 0.4290 0.8761 -0.2071 300. (0.00003) RY*( 4) H 30 s( 0.09%)p99.99( 99.91%) 301. (0.00193) RY*( 1) H 31 s( 99.05%)p 0.01( 0.95%) 0.0050 0.9952 -0.0417 0.0848 -0.0232 302. (0.00020) RY*( 2) H 31 s( 0.03%)p99.99( 99.97%) -0.0040 0.0166 0.9071 0.1440 -0.3951 303. (0.00014) RY*( 3) H 31 s( 0.14%)p99.99( 99.86%) 0.0025 0.0373 -0.1820 -0.7129 -0.6762 304. (0.00004) RY*( 4) H 31 s( 0.88%)p99.99( 99.12%) 305. (0.00249) RY*( 1) H 32 s( 99.41%)p 0.01( 0.59%) 0.0053 0.9970 0.0008 0.0470 0.0604 306. (0.00019) RY*( 2) H 32 s( 0.04%)p99.99( 99.96%) 0.0068 0.0181 -0.8583 -0.5022 0.1037 307. (0.00012) RY*( 3) H 32 s( 0.01%)p99.99( 99.99%) 0.0010 0.0118 0.4989 -0.7700 0.3977 308. (0.00004) RY*( 4) H 32 s( 0.63%)p99.99( 99.37%) 309. (0.00191) RY*( 1) H 33 s( 99.49%)p 0.01( 0.51%) 0.0045 0.9975 0.0193 0.0673 0.0124 310. (0.00019) RY*( 2) H 33 s( 0.02%)p99.99( 99.98%) -0.0048 0.0136 -0.9353 0.0020 0.3535 311. (0.00013) RY*( 3) H 33 s( 0.01%)p99.99( 99.99%) 0.0004 0.0100 -0.3505 0.1234 -0.9283 312. (0.00004) RY*( 4) H 33 s( 0.57%)p99.99( 99.43%) 313. (0.00243) RY*( 1) H 34 s( 99.17%)p 0.01( 0.83%) 0.0057 0.9958 -0.0647 -0.0634 0.0082 314. (0.00019) RY*( 2) H 34 s( 0.48%)p99.99( 99.52%) -0.0033 0.0692 0.0873 0.9932 -0.0346 315. (0.00012) RY*( 3) H 34 s( 0.01%)p 1.00( 99.99%) 0.0018 0.0082 0.2383 0.0123 0.9711 316. (0.00004) RY*( 4) H 34 s( 0.44%)p99.99( 99.56%) 317. (0.00228) RY*( 1) O 35 s( 6.61%)p13.73( 90.76%)d 0.40( 2.63%) -0.0000 0.0073 0.2570 0.0050 0.3255 0.0054 0.8690 -0.0035 -0.2156 0.0870 -0.1099 -0.0085 -0.0772 -0.0242 318. (0.00197) RY*( 2) O 35 s( 8.42%)p10.08( 84.85%)d 0.80( 6.73%) -0.0000 -0.0074 0.2900 -0.0030 -0.5125 -0.0027 0.3029 -0.0007 0.7029 0.0697 0.2356 0.0801 -0.0097 -0.0211 319. (0.00118) RY*( 3) O 35 s( 76.45%)p 0.21( 15.75%)d 0.10( 7.80%) -0.0000 -0.0049 0.8743 -0.0038 0.1633 0.0028 -0.3330 -0.0025 -0.1412 0.0424 0.0916 0.0549 0.2038 -0.1526 320. (0.00033) RY*( 4) O 35 s( 0.00%)p 1.00( 62.89%)d 0.59( 37.11%) -0.0000 0.0027 0.0057 -0.0071 -0.6615 -0.0026 0.0713 -0.0044 -0.4315 0.2010 -0.3658 0.0663 0.1096 -0.4249 321. (0.00017) RY*( 5) O 35 s( 0.01%)p 1.00( 4.50%)d21.24( 95.50%) -0.0000 0.0015 0.0075 -0.0075 0.1273 0.0006 -0.1548 -0.0035 0.0687 0.6969 -0.1110 0.4478 -0.5012 0.0720 322. (0.00009) RY*( 6) O 35 s( 1.60%)p22.95( 36.63%)d38.70( 61.77%) 323. (0.00001) RY*( 7) O 35 s( 0.13%)p 3.33( 0.44%)d99.99( 99.42%) 324. (0.00002) RY*( 8) O 35 s( 2.78%)p 0.46( 1.29%)d34.54( 95.94%) 325. (0.00002) RY*( 9) O 35 s( 4.03%)p 0.77( 3.10%)d23.02( 92.86%) 326. (0.00210) RY*( 1) O 36 s( 0.22%)p99.99( 98.63%)d 5.11( 1.15%) 0.0000 0.0021 0.0474 0.0002 -0.0116 0.0021 0.3421 -0.0065 -0.9322 0.0229 -0.0951 -0.0403 -0.0159 -0.0067 327. (0.00072) RY*( 2) O 36 s( 1.60%)p60.84( 97.17%)d 0.77( 1.23%) 0.0000 0.0014 0.1264 -0.0074 0.2221 0.0066 -0.9026 0.0029 -0.3279 -0.0525 0.0230 -0.0809 0.0303 -0.0399 328. (0.00034) RY*( 3) O 36 s( 79.80%)p 0.23( 18.55%)d 0.02( 1.65%) 0.0000 -0.0074 0.8933 -0.0187 0.3766 -0.0043 0.1801 -0.0024 0.1044 -0.0479 0.0183 -0.0277 -0.0134 0.1136 329. (0.00028) RY*( 4) O 36 s( 16.49%)p 4.82( 79.55%)d 0.24( 3.97%) 0.0000 0.0091 0.4060 0.0069 -0.8755 -0.0121 -0.1683 0.0014 -0.0208 0.1496 -0.0483 0.0123 -0.1068 0.0582 330. (0.00006) RY*( 5) O 36 s( 1.18%)p 0.19( 0.23%)d83.80( 98.59%) 331. (0.00001) RY*( 6) O 36 s( 0.05%)p28.99( 1.56%)d99.99( 98.38%) 332. (0.00001) RY*( 7) O 36 s( 0.01%)p71.04( 0.76%)d99.99( 99.23%) 333. (0.00000) RY*( 8) O 36 s( 0.02%)p72.80( 1.51%)d99.99( 98.47%) 334. (0.00001) RY*( 9) O 36 s( 0.61%)p 3.88( 2.38%)d99.99( 97.01%) 335. (0.02004) RY*( 1) C 37 s( 20.15%)p 3.93( 79.25%)d 0.03( 0.61%) -0.0000 -0.0679 0.4437 -0.0165 0.0868 -0.0488 0.8662 0.0089 -0.1787 0.0092 -0.0034 -0.0357 0.0368 0.0577 336. (0.01269) RY*( 2) C 37 s( 0.06%)p99.99( 61.83%)d99.99( 38.12%) -0.0000 -0.0114 0.0206 -0.0187 0.2222 -0.0152 0.0699 -0.0643 0.7478 -0.1398 0.0809 -0.3684 0.1996 0.4237 337. (0.00659) RY*( 3) C 37 s( 0.05%)p76.80( 3.46%)d99.99( 96.50%) -0.0000 -0.0013 0.0212 0.0701 0.1421 -0.0142 -0.0183 -0.0224 -0.0919 -0.6028 0.7202 -0.0047 0.0623 -0.2811 338. (0.00373) RY*( 4) C 37 s( 0.27%)p99.99( 34.52%)d99.99( 65.21%) -0.0000 -0.0066 0.0512 0.0029 0.0136 -0.0068 0.1526 0.0194 0.5668 0.1595 -0.0438 0.1254 -0.3196 -0.7120 339. (0.00324) RY*( 5) C 37 s( 13.99%)p 4.71( 65.84%)d 1.44( 20.17%) -0.0000 0.0123 0.3738 0.0301 0.7515 -0.0384 -0.2781 -0.0045 -0.1177 -0.1839 -0.3238 0.0279 -0.2490 -0.0164 340. (0.00252) RY*( 6) C 37 s( 22.80%)p 0.92( 21.01%)d 2.46( 56.19%) -0.0000 0.0051 0.4775 -0.0115 -0.3718 -0.0444 -0.2437 0.0247 -0.0988 -0.0200 -0.0528 -0.7170 -0.0648 -0.2011 341. (0.00109) RY*( 7) C 37 s( 39.81%)p 0.30( 12.08%)d 1.21( 48.12%) 0.0000 0.0133 0.6308 -0.0153 -0.1324 -0.0125 -0.2775 -0.0258 0.1586 0.3111 0.3374 0.4662 0.1562 0.1698 342. (0.00040) RY*( 8) C 37 s( 2.02%)p11.11( 22.40%)d37.51( 75.59%) -0.0000 -0.0046 0.1419 0.0150 -0.4451 -0.0035 0.0227 -0.0078 0.1582 -0.6167 -0.2860 0.3019 -0.3828 0.2368 343. (0.00005) RY*( 9) C 37 s( 1.01%)p 0.66( 0.67%)d97.38( 98.32%) 344. (0.00330) RY*( 1) C 38 s( 0.33%)p99.99( 93.70%)d18.36( 5.98%) 0.0000 -0.0123 0.0557 0.0029 0.2074 0.0010 0.6141 -0.0262 -0.7185 -0.0024 -0.1759 0.1301 0.1054 -0.0282 345. (0.00257) RY*( 2) C 38 s( 6.74%)p12.69( 85.62%)d 1.13( 7.63%) -0.0000 0.0222 0.2588 -0.0002 0.4606 -0.0163 0.5518 0.0113 0.5824 -0.0131 0.1481 -0.1632 0.1660 0.0006 346. (0.00103) RY*( 3) C 38 s( 13.94%)p 4.10( 57.13%)d 2.08( 28.93%) 0.0000 -0.0118 0.3731 -0.0062 -0.6416 -0.0142 0.3865 -0.0038 0.0998 -0.0811 -0.0134 -0.0677 -0.4963 -0.1780 347. (0.00064) RY*( 4) C 38 s( 57.73%)p 0.50( 28.86%)d 0.23( 13.41%) -0.0000 0.0016 0.7598 -0.0121 0.3514 0.0108 -0.3874 0.0000 -0.1215 -0.2045 -0.2367 0.0802 -0.1703 -0.0288 348. (0.00030) RY*( 5) C 38 s( 0.00%)p 1.00( 12.01%)d 7.32( 87.99%) -0.0000 0.0003 0.0043 -0.0018 0.2264 0.0032 -0.1023 -0.0000 -0.2417 0.4460 0.2936 -0.6365 -0.2977 -0.3178 349. (0.00012) RY*( 6) C 38 s( 2.10%)p 1.05( 2.22%)d45.48( 95.68%) -0.0000 0.0037 0.1450 0.0141 -0.0706 -0.0140 0.0290 -0.0046 0.1262 0.7963 -0.4392 0.1112 -0.0078 0.3425 350. (0.00008) RY*( 7) C 38 s( 0.52%)p11.78( 6.08%)d99.99( 93.40%) 351. (0.00005) RY*( 8) C 38 s( 18.34%)p 0.68( 12.40%)d 3.78( 69.27%) 352. (0.00004) RY*( 9) C 38 s( 0.39%)p 5.30( 2.05%)d99.99( 97.57%) 353. (0.00400) RY*( 1) C 39 s( 4.90%)p17.60( 86.31%)d 1.79( 8.79%) -0.0000 0.0263 0.2199 -0.0091 -0.2982 -0.0160 -0.2176 -0.0424 -0.8513 -0.0313 -0.1068 0.0830 0.0194 0.2613 354. (0.00350) RY*( 2) C 39 s( 1.38%)p58.78( 81.24%)d12.57( 17.38%) -0.0000 -0.0179 0.1162 0.0104 -0.0501 -0.0384 0.8933 0.0074 -0.1009 0.1297 -0.0951 -0.1077 0.2695 0.2524 355. (0.00185) RY*( 3) C 39 s( 27.14%)p 0.16( 4.30%)d 2.53( 68.56%) 0.0000 -0.0114 0.5209 -0.0134 -0.1372 -0.0263 0.1412 0.0158 0.0557 -0.6371 0.4568 -0.1530 -0.1809 -0.1219 356. (0.00123) RY*( 4) C 39 s( 7.15%)p11.10( 79.37%)d 1.88( 13.48%) 0.0000 0.0139 0.2671 -0.0154 0.8576 0.0078 0.0062 -0.0038 -0.2403 -0.0957 -0.0253 0.2495 0.2063 -0.1421 357. (0.00093) RY*( 5) C 39 s( 6.51%)p 1.04( 6.75%)d13.32( 86.73%) -0.0000 -0.0067 0.2551 -0.0015 -0.0629 -0.0282 0.2335 0.0123 -0.0902 0.2748 -0.3167 0.1798 -0.6467 -0.4908 358. (0.00031) RY*( 6) C 39 s( 0.38%)p36.88( 13.94%)d99.99( 85.68%) -0.0000 -0.0031 0.0614 -0.0057 0.3639 -0.0392 -0.0703 0.0207 -0.0046 0.1066 -0.0521 -0.5774 -0.5057 0.5036 359. (0.00024) RY*( 7) C 39 s( 22.12%)p 0.20( 4.41%)d 3.32( 73.46%) 0.0000 0.0001 0.4703 0.0051 -0.0692 -0.0067 -0.1950 0.0114 0.0337 0.5897 0.2526 -0.3902 0.3275 -0.2523 360. (0.00005) RY*( 8) C 39 s( 28.89%)p 0.78( 22.49%)d 1.68( 48.62%) 361. (0.00002) RY*( 9) C 39 s( 1.57%)p 1.00( 1.57%)d61.87( 96.87%) 362. (0.00505) RY*( 1) C 40 s( 1.52%)p61.47( 93.34%)d 3.39( 5.15%) -0.0000 0.0092 0.1229 -0.0073 -0.4152 -0.0086 -0.3932 0.0238 0.7783 -0.0712 -0.0898 0.0703 0.0986 0.1538 363. (0.00236) RY*( 2) C 40 s( 1.27%)p64.22( 81.36%)d13.71( 17.37%) -0.0000 0.0262 0.1095 -0.0059 0.3551 0.0107 0.6462 0.0042 0.5195 0.1505 -0.0854 0.1573 -0.3400 0.0585 364. (0.00113) RY*( 3) C 40 s( 7.01%)p 9.77( 68.54%)d 3.49( 24.45%) 0.0000 -0.0054 0.2648 -0.0140 0.7310 -0.0050 -0.3562 -0.0096 0.1542 -0.4333 0.0771 -0.1966 0.0954 -0.0554 365. (0.00066) RY*( 4) C 40 s( 29.67%)p 0.56( 16.60%)d 1.81( 53.73%) 0.0000 0.0017 0.5447 0.0061 -0.3171 -0.0114 0.2406 -0.0047 -0.0860 -0.2473 0.5001 -0.3672 -0.1957 0.2301 366. (0.00040) RY*( 5) C 40 s( 34.14%)p 0.10( 3.58%)d 1.82( 62.28%) 0.0000 0.0016 0.5843 0.0054 -0.0898 -0.0087 0.1656 -0.0082 -0.0116 0.1574 -0.1560 0.1236 0.4551 -0.5927 367. (0.00014) RY*( 6) C 40 s( 2.23%)p 4.84( 10.79%)d39.00( 86.98%) 0.0000 -0.0039 0.1493 -0.0236 0.2343 0.0130 -0.2270 -0.0105 0.0264 0.7606 0.4235 0.0059 0.1832 0.2798 368. (0.00003) RY*( 7) C 40 s( 5.23%)p 3.15( 16.46%)d14.96( 78.30%) 369. (0.00002) RY*( 8) C 40 s( 1.44%)p 1.33( 1.92%)d66.88( 96.64%) 370. (0.00001) RY*( 9) C 40 s( 17.57%)p 0.43( 7.48%)d 4.27( 74.95%) 371. (0.00448) RY*( 1) C 41 s( 0.83%)p99.99( 91.96%)d 8.71( 7.21%) -0.0000 0.0102 0.0904 -0.0178 -0.6518 -0.0189 -0.6508 -0.0104 -0.2655 0.0026 0.2024 0.0985 0.1462 -0.0082 372. (0.00201) RY*( 2) C 41 s( 2.79%)p29.20( 81.58%)d 5.59( 15.63%) -0.0000 0.0220 0.1657 0.0005 -0.4073 0.0015 0.6416 -0.0062 -0.4880 0.0622 0.2691 -0.1880 -0.1928 0.0863 373. (0.00115) RY*( 3) C 41 s( 19.23%)p 2.93( 56.25%)d 1.28( 24.52%) 0.0000 -0.0049 0.4385 0.0159 -0.4145 -0.0139 0.1780 0.0002 0.5988 -0.1114 -0.1847 0.3364 -0.1958 0.2172 374. (0.00088) RY*( 4) C 41 s( 23.63%)p 1.66( 39.21%)d 1.57( 37.17%) 0.0000 0.0014 0.4861 0.0014 0.3575 -0.0048 -0.0886 0.0159 -0.5061 -0.3084 -0.1514 0.4859 -0.1320 0.0099 375. (0.00030) RY*( 5) C 41 s( 33.56%)p 0.00( 0.07%)d 1.98( 66.37%) 0.0000 -0.0016 0.5793 0.0083 -0.0016 -0.0030 -0.0100 0.0035 -0.0218 0.1448 -0.3970 -0.5131 0.4346 -0.1817 376. (0.00011) RY*( 6) C 41 s( 0.09%)p39.78( 3.68%)d99.99( 96.23%) -0.0000 0.0003 0.0304 0.0162 -0.1026 -0.0072 0.0779 -0.0193 0.1397 -0.3889 0.1607 -0.0100 -0.1340 -0.8759 377. (0.00008) RY*( 7) C 41 s( 9.74%)p 1.59( 15.52%)d 7.67( 74.74%) 378. (0.00002) RY*( 8) C 41 s( 9.92%)p 1.10( 10.89%)d 7.98( 79.19%) 379. (0.00001) RY*( 9) C 41 s( 0.26%)p 3.58( 0.94%)d99.99( 98.79%) 380. (0.00446) RY*( 1) C 42 s( 3.38%)p26.75( 90.50%)d 1.81( 6.11%) -0.0000 0.0226 0.1826 -0.0167 -0.4309 0.0300 0.8469 0.0012 0.0313 -0.1916 -0.0457 0.1135 0.0935 -0.0260 381. (0.00175) RY*( 2) C 42 s( 3.89%)p15.41( 59.96%)d 9.29( 36.15%) 0.0000 -0.0216 0.1961 0.0114 0.6822 0.0026 0.3076 -0.0068 -0.1985 -0.1067 0.3649 0.1560 -0.0614 0.4346 382. (0.00099) RY*( 3) C 42 s( 1.72%)p45.65( 78.40%)d11.57( 19.88%) -0.0000 0.0005 0.1310 0.0086 -0.3059 0.0037 -0.1440 0.0142 -0.8182 -0.1477 -0.1413 -0.2380 -0.0853 0.3051 383. (0.00056) RY*( 4) C 42 s( 44.42%)p 0.34( 15.15%)d 0.91( 40.43%) 0.0000 0.0064 0.6664 0.0152 -0.2822 -0.0001 -0.2256 -0.0058 0.1440 0.4196 0.0970 0.3910 -0.1068 0.2336 384. (0.00032) RY*( 5) C 42 s( 10.52%)p 1.80( 18.95%)d 6.71( 70.53%) 0.0000 0.0033 0.3243 0.0003 -0.0176 -0.0014 -0.0225 -0.0175 0.4341 -0.1657 -0.0038 -0.7542 0.0103 0.3300 385. (0.00017) RY*( 6) C 42 s( 3.24%)p 1.60( 5.18%)d28.24( 91.58%) -0.0000 0.0008 0.1801 0.0094 -0.0912 0.0027 -0.0113 0.0257 -0.2064 0.1302 0.7354 -0.2775 0.2304 -0.4773 386. (0.00005) RY*( 7) C 42 s( 3.95%)p 3.07( 12.13%)d21.27( 83.93%) 387. (0.00002) RY*( 8) C 42 s( 0.22%)p 7.37( 1.60%)d99.99( 98.19%) 388. (0.00002) RY*( 9) C 42 s( 28.77%)p 0.63( 18.18%)d 1.84( 53.05%) 389. (0.00231) RY*( 1) H 43 s( 99.59%)p 0.00( 0.41%) 0.0041 0.9979 -0.0319 0.0143 -0.0537 390. (0.00019) RY*( 2) H 43 s( 0.00%)p 1.00(100.00%) 0.0053 -0.0035 0.3660 0.9300 -0.0338 391. (0.00012) RY*( 3) H 43 s( 0.01%)p 1.00( 99.99%) 0.0076 -0.0037 0.7418 -0.3135 -0.5928 392. (0.00004) RY*( 4) H 43 s( 0.50%)p99.99( 99.50%) 393. (0.00225) RY*( 1) H 44 s( 99.27%)p 0.01( 0.73%) 0.0056 0.9964 -0.0198 -0.0686 0.0463 394. (0.00017) RY*( 2) H 44 s( 0.16%)p99.99( 99.84%) -0.0054 0.0395 0.3710 -0.1516 -0.9153 395. (0.00014) RY*( 3) H 44 s( 0.05%)p99.99( 99.95%) 0.0012 0.0214 -0.8688 0.2916 -0.3996 396. (0.00004) RY*( 4) H 44 s( 0.62%)p99.99( 99.38%) 397. (0.00301) RY*( 1) H 45 s( 99.50%)p 0.01( 0.50%) 0.0054 0.9975 -0.0063 -0.0494 -0.0505 398. (0.00021) RY*( 2) H 45 s( 0.42%)p99.99( 99.58%) -0.0010 0.0645 -0.2622 0.4870 0.8306 399. (0.00016) RY*( 3) H 45 s( 0.05%)p99.99( 99.95%) 0.0205 -0.0095 -0.7808 0.3994 -0.4799 400. (0.00003) RY*( 4) H 45 s( 0.15%)p99.99( 99.85%) 401. (0.00215) RY*( 1) H 46 s( 99.21%)p 0.01( 0.79%) 0.0054 0.9960 -0.0195 -0.0766 0.0403 402. (0.00019) RY*( 2) H 46 s( 0.02%)p99.99( 99.98%) -0.0055 0.0143 0.8246 0.2443 0.5099 403. (0.00015) RY*( 3) H 46 s( 0.01%)p 1.00( 99.99%) 0.0025 0.0067 0.5636 -0.4285 -0.7062 404. (0.00004) RY*( 4) H 46 s( 0.86%)p99.99( 99.14%) 405. (0.00459) RY*( 1) H 47 s( 99.46%)p 0.01( 0.54%) 0.0075 0.9973 -0.0487 0.0009 0.0550 406. (0.00021) RY*( 2) H 47 s( 0.29%)p99.99( 99.71%) -0.0103 0.0531 -0.0169 -0.2278 -0.9721 407. (0.00018) RY*( 3) H 47 s( 0.01%)p 1.00( 99.99%) 0.0001 0.0095 0.4063 -0.8910 0.2023 408. (0.00007) RY*( 4) H 47 s( 0.36%)p99.99( 99.64%) 409. (0.00139) RY*( 1) H 48 s( 99.19%)p 0.01( 0.81%) 0.0040 0.9959 -0.0413 0.0687 0.0409 410. (0.00021) RY*( 2) H 48 s( 0.02%)p99.99( 99.98%) 0.0068 0.0137 0.9468 0.2529 0.1983 411. (0.00011) RY*( 3) H 48 s( 0.73%)p99.99( 99.27%) -0.0141 0.0840 0.2869 -0.9370 -0.1804 412. (0.00003) RY*( 4) H 48 s( 0.16%)p99.99( 99.84%) 413. (0.00196) RY*( 1) H 49 s( 99.08%)p 0.01( 0.92%) 0.0050 0.9954 0.0680 -0.0204 -0.0647 414. (0.00020) RY*( 2) H 49 s( 0.03%)p99.99( 99.97%) -0.0041 0.0176 -0.4353 -0.8951 0.0949 415. (0.00013) RY*( 3) H 49 s( 0.14%)p99.99( 99.86%) 0.0027 0.0371 -0.8326 0.3613 -0.4181 416. (0.00004) RY*( 4) H 49 s( 0.85%)p99.99( 99.15%) 417. (0.00246) RY*( 1) H 50 s( 99.41%)p 0.01( 0.59%) 0.0053 0.9970 0.0666 -0.0121 0.0364 418. (0.00019) RY*( 2) H 50 s( 0.04%)p99.99( 99.96%) 0.0066 0.0186 0.0150 0.9771 -0.2114 419. (0.00012) RY*( 3) H 50 s( 0.01%)p 1.00( 99.99%) 0.0010 0.0098 -0.5569 0.1836 0.8100 420. (0.00004) RY*( 4) H 50 s( 0.64%)p99.99( 99.36%) 421. (0.00191) RY*( 1) H 51 s( 99.50%)p 0.01( 0.50%) 0.0045 0.9975 0.0495 -0.0509 -0.0006 422. (0.00019) RY*( 2) H 51 s( 0.02%)p99.99( 99.98%) -0.0048 0.0146 0.5402 0.8135 -0.2150 423. (0.00013) RY*( 3) H 51 s( 0.01%)p 1.00( 99.99%) 0.0005 0.0094 -0.2743 -0.0715 -0.9590 424. (0.00004) RY*( 4) H 51 s( 0.57%)p99.99( 99.43%) 425. (0.00245) RY*( 1) H 52 s( 99.18%)p 0.01( 0.82%) 0.0058 0.9959 -0.0181 0.0887 -0.0062 426. (0.00019) RY*( 2) H 52 s( 0.48%)p99.99( 99.52%) -0.0035 0.0691 0.6974 -0.6533 -0.2863 427. (0.00012) RY*( 3) H 52 s( 0.01%)p 1.00( 99.99%) 0.0017 0.0071 0.4349 0.0716 0.8976 428. (0.00004) RY*( 4) H 52 s( 0.44%)p99.99( 99.56%) 429. (0.00230) RY*( 1) O 53 s( 8.98%)p 9.90( 88.85%)d 0.24( 2.17%) 0.0000 0.0063 0.2995 0.0007 0.5307 -0.0069 -0.7372 -0.0022 -0.2518 -0.0563 0.0283 0.0618 -0.0483 -0.1076 430. (0.00197) RY*( 2) O 53 s( 7.64%)p11.11( 84.90%)d 0.98( 7.46%) 0.0000 -0.0087 0.2763 -0.0012 0.7165 0.0047 0.5234 -0.0015 0.2483 -0.1574 0.0419 -0.1793 -0.0022 0.1262 431. (0.00119) RY*( 3) O 53 s( 75.40%)p 0.23( 17.40%)d 0.10( 7.19%) 0.0000 -0.0046 0.8683 0.0022 -0.4127 0.0010 0.0180 -0.0052 0.0577 0.0432 -0.0646 -0.2394 -0.0919 -0.0125 432. (0.00034) RY*( 4) O 53 s( 0.00%)p 1.00( 65.20%)d 0.53( 34.79%) -0.0000 -0.0024 0.0052 0.0017 -0.0746 -0.0048 -0.3600 0.0061 0.7189 -0.0867 0.1826 0.1201 0.2154 0.4962 433. (0.00016) RY*( 5) O 53 s( 0.00%)p 1.00( 4.11%)d23.34( 95.89%) 0.0000 0.0017 0.0033 0.0007 -0.1194 0.0050 0.0145 -0.0072 0.1629 -0.5737 0.5787 0.0614 -0.0906 -0.5319 434. (0.00009) RY*( 6) O 53 s( 1.36%)p25.66( 34.80%)d47.09( 63.85%) 435. (0.00003) RY*( 7) O 53 s( 6.43%)p 0.58( 3.75%)d13.97( 89.82%) 436. (0.00001) RY*( 8) O 53 s( 0.04%)p 9.12( 0.32%)d99.99( 99.64%) 437. (0.00001) RY*( 9) O 53 s( 0.18%)p 4.81( 0.88%)d99.99( 98.94%) 438. (0.00212) RY*( 1) O 54 s( 0.25%)p99.99( 98.59%)d 4.59( 1.16%) 0.0000 0.0025 0.0502 -0.0015 -0.2479 -0.0031 -0.4549 -0.0056 -0.8470 0.0301 -0.0111 0.0723 -0.0371 -0.0630 439. (0.00065) RY*( 2) O 54 s( 0.87%)p99.99( 97.38%)d 2.02( 1.75%) 0.0000 0.0003 0.0931 0.0096 -0.9515 0.0020 0.1870 -0.0035 0.1828 0.0342 -0.1078 0.0115 -0.0129 0.0667 440. (0.00035) RY*( 3) O 54 s( 90.63%)p 0.09( 8.10%)d 0.01( 1.27%) 0.0000 -0.0062 0.9520 0.0010 0.0771 0.0167 -0.2261 -0.0093 0.1536 0.0156 0.0602 0.0574 0.0308 0.0678 441. (0.00020) RY*( 4) O 54 s( 6.50%)p13.75( 89.32%)d 0.64( 4.19%) 0.0000 0.0117 0.2546 -0.0105 0.0857 -0.0036 0.8298 0.0104 -0.4438 -0.1041 0.0927 0.1351 -0.0138 -0.0631 442. (0.00005) RY*( 5) O 54 s( 1.24%)p 0.26( 0.33%)d79.31( 98.43%) 443. (0.00001) RY*( 6) O 54 s( 0.36%)p 5.40( 1.94%)d99.99( 97.70%) 444. (0.00001) RY*( 7) O 54 s( 0.10%)p15.83( 1.59%)d99.99( 98.31%) 445. (0.00001) RY*( 8) O 54 s( 0.03%)p26.63( 0.86%)d99.99( 99.11%) 446. (0.00000) RY*( 9) O 54 s( 0.01%)p 1.00( 2.24%)d43.72( 97.75%) 447. (0.07969) BD*( 1) C 1 - C 4 ( 51.77%) 0.7195* C 1 s( 39.36%)p 1.54( 60.58%)d 0.00( 0.06%) -0.0001 -0.6263 0.0370 0.4588 -0.0250 -0.4122 0.0121 -0.4739 -0.0004 0.0140 0.0166 -0.0110 -0.0024 0.0050 ( 48.23%) -0.6945* C 4 s( 26.31%)p 2.80( 73.62%)d 0.00( 0.07%) -0.0001 -0.5130 0.0049 -0.4910 -0.0160 0.4994 -0.0017 0.4954 -0.0094 0.0131 0.0157 -0.0159 0.0014 -0.0023 448. (0.09359) BD*( 1) C 1 - O 7 ( 70.01%) 0.8367* C 1 s( 27.32%)p 2.65( 72.36%)d 0.01( 0.32%) -0.0001 0.5225 0.0131 -0.2435 0.0196 -0.1434 -0.0291 -0.8005 -0.0402 0.0092 0.0336 0.0092 0.0045 0.0436 ( 29.99%) -0.5477* O 7 s( 33.49%)p 1.98( 66.43%)d 0.00( 0.07%) -0.0001 0.5787 0.0040 0.2784 0.0108 0.1266 -0.0062 0.7554 0.0042 0.0023 0.0068 0.0128 -0.0017 0.0229 449. (0.01930) BD*( 1) C 1 - O 8 ( 67.12%) 0.8193* C 1 s( 32.92%)p 2.03( 66.89%)d 0.01( 0.19%) -0.0003 0.5713 0.0525 0.6820 0.0544 -0.3800 -0.0266 0.2361 -0.0021 -0.0274 0.0172 -0.0115 0.0182 -0.0198 ( 32.88%) -0.5734* O 8 s( 44.11%)p 1.27( 55.80%)d 0.00( 0.09%) 0.0000 0.6639 0.0178 -0.6846 -0.0134 0.2151 0.0049 -0.2071 -0.0071 -0.0140 0.0135 -0.0060 0.0175 -0.0121 450. (0.20991) BD*( 2) C 1 - O 8 ( 70.08%) 0.8371* C 1 s( 0.20%)p99.99( 99.23%)d 2.89( 0.57%) -0.0000 0.0443 0.0032 0.5091 -0.0112 0.8116 -0.0235 -0.2712 0.0136 0.0407 -0.0047 0.0268 0.0560 -0.0126 ( 29.92%) -0.5470* O 8 s( 0.24%)p99.99( 99.61%)d 0.62( 0.15%) 0.0000 0.0488 0.0011 0.4061 0.0001 0.8654 0.0092 -0.2869 -0.0035 -0.0230 0.0050 -0.0140 -0.0267 0.0044 451. (0.08316) BD*( 1) C 2 - C 3 ( 47.75%) 0.6910* C 2 s( 26.73%)p 2.74( 73.21%)d 0.00( 0.07%) -0.0001 -0.5169 0.0065 0.5908 0.0147 0.1070 -0.0056 -0.6093 0.0119 -0.0029 0.0223 0.0039 -0.0079 -0.0093 ( 52.25%) -0.7228* C 3 s( 38.81%)p 1.58( 61.13%)d 0.00( 0.06%) -0.0001 -0.6218 0.0374 -0.5425 0.0250 -0.0596 0.0020 0.5593 -0.0011 -0.0027 0.0224 0.0033 -0.0114 0.0009 452. (0.04498) BD*( 1) C 2 - O 7 ( 69.74%) 0.8351* C 2 s( 17.84%)p 4.59( 81.86%)d 0.02( 0.30%) -0.0002 0.4218 0.0217 0.7441 0.0264 -0.4225 -0.0207 0.2911 -0.0214 -0.0347 0.0295 -0.0182 0.0212 -0.0141 ( 30.26%) -0.5501* O 7 s( 28.85%)p 2.46( 71.09%)d 0.00( 0.07%) -0.0001 0.5371 -0.0008 -0.6904 0.0049 0.4266 -0.0042 -0.2281 -0.0111 -0.0219 -0.0011 0.0026 0.0067 -0.0120 453. (0.01068) BD*( 1) C 2 - C 13 ( 48.16%) 0.6940* C 2 s( 30.42%)p 2.29( 69.54%)d 0.00( 0.04%) 0.0001 -0.5513 -0.0177 0.2147 -0.0176 0.3328 -0.0066 0.7336 -0.0047 -0.0052 -0.0062 -0.0132 0.0014 -0.0114 ( 51.84%) -0.7200* C 13 s( 28.41%)p 2.52( 71.55%)d 0.00( 0.05%) -0.0005 -0.5327 -0.0170 -0.2275 -0.0139 -0.3140 -0.0076 -0.7516 -0.0044 -0.0039 -0.0089 -0.0128 0.0011 -0.0145 454. (0.02855) BD*( 1) C 2 - H 18 ( 36.36%) 0.6030* C 2 s( 25.04%)p 2.99( 74.92%)d 0.00( 0.04%) 0.0002 -0.5001 0.0178 -0.2173 -0.0027 -0.8349 0.0064 0.0671 0.0175 -0.0068 0.0010 -0.0043 0.0147 0.0087 ( 63.64%) -0.7977* H 18 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0073 0.0111 0.0347 -0.0042 455. (0.10074) BD*( 1) C 3 - O 5 ( 70.05%) 0.8370* C 3 s( 27.31%)p 2.65( 72.36%)d 0.01( 0.33%) 0.0001 -0.5225 -0.0106 -0.2341 0.0261 -0.0631 0.0067 -0.8137 -0.0446 -0.0010 -0.0367 -0.0078 -0.0022 -0.0431 ( 29.95%) -0.5473* O 5 s( 33.00%)p 2.03( 66.92%)d 0.00( 0.07%) 0.0001 -0.5745 -0.0037 0.2710 0.0130 0.0517 0.0038 0.7700 0.0020 -0.0001 -0.0047 -0.0003 0.0001 -0.0268 456. (0.01854) BD*( 1) C 3 - O 6 ( 66.80%) 0.8173* C 3 s( 33.24%)p 2.00( 66.58%)d 0.01( 0.18%) -0.0003 0.5741 0.0526 -0.7679 -0.0596 -0.2345 -0.0038 -0.1321 0.0092 0.0177 0.0114 0.0027 0.0288 -0.0226 ( 33.20%) -0.5762* O 6 s( 43.36%)p 1.30( 56.55%)d 0.00( 0.09%) 0.0000 0.6583 0.0182 0.7339 0.0185 -0.0012 0.0018 0.1629 0.0058 0.0029 0.0113 0.0006 0.0236 -0.0144 457. (0.19417) BD*( 2) C 3 - O 6 ( 68.46%) 0.8274* C 3 s( 0.46%)p99.99( 99.00%)d 1.20( 0.55%) -0.0000 0.0672 0.0060 -0.2353 -0.0044 0.9649 -0.0306 -0.0509 -0.0023 -0.0670 0.0084 -0.0167 0.0251 -0.0013 ( 31.54%) -0.5616* O 6 s( 0.57%)p99.99( 99.27%)d 0.28( 0.16%) 0.0000 0.0754 0.0015 -0.0582 0.0010 0.9940 0.0077 -0.0356 0.0011 0.0382 -0.0018 0.0070 -0.0088 -0.0023 458. (0.04335) BD*( 1) C 4 - O 5 ( 69.29%) 0.8324* C 4 s( 18.28%)p 4.45( 81.42%)d 0.02( 0.30%) -0.0002 0.4270 0.0224 -0.8535 -0.0309 -0.2365 -0.0021 -0.1674 0.0262 0.0253 0.0226 0.0091 0.0362 -0.0219 ( 30.71%) -0.5542* O 5 s( 28.85%)p 2.46( 71.08%)d 0.00( 0.07%) -0.0001 0.5371 -0.0002 0.8020 -0.0044 0.2387 0.0017 0.1020 0.0115 0.0116 -0.0084 -0.0028 0.0196 -0.0102 459. (0.01113) BD*( 1) C 4 - C 9 ( 48.18%) 0.6941* C 4 s( 30.43%)p 2.28( 69.53%)d 0.00( 0.04%) 0.0001 -0.5514 -0.0175 -0.1443 0.0156 0.1010 -0.0091 -0.8148 0.0073 0.0029 -0.0048 0.0058 0.0001 -0.0174 ( 51.82%) -0.7198* C 9 s( 28.42%)p 2.52( 71.53%)d 0.00( 0.05%) -0.0005 -0.5329 -0.0166 0.1602 0.0111 -0.0773 -0.0089 0.8267 0.0071 0.0010 -0.0067 0.0037 -0.0006 -0.0201 460. (0.03208) BD*( 1) C 4 - H 17 ( 36.26%) 0.6022* C 4 s( 25.00%)p 3.00( 74.96%)d 0.00( 0.03%) 0.0002 -0.4997 0.0195 -0.0691 0.0037 -0.8266 0.0005 0.2474 -0.0199 -0.0033 0.0033 0.0134 0.0118 0.0028 ( 63.74%) -0.7984* H 17 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0105 0.0044 0.0349 -0.0097 461. (0.00749) BD*( 1) C 9 - H 10 ( 38.34%) 0.6192* C 9 s( 23.89%)p 3.18( 76.08%)d 0.00( 0.03%) 0.0000 0.4887 -0.0055 -0.0888 0.0026 -0.8294 0.0083 0.2543 0.0187 0.0031 -0.0004 -0.0061 -0.0128 -0.0072 ( 61.66%) -0.7852* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0031 0.0292 -0.0097 462. (0.00430) BD*( 1) C 9 - H 11 ( 37.99%) 0.6163* C 9 s( 23.81%)p 3.20( 76.17%)d 0.00( 0.03%) -0.0000 -0.4879 0.0045 -0.8145 0.0037 -0.2559 0.0038 -0.1802 -0.0175 -0.0089 -0.0017 -0.0009 -0.0110 0.0081 ( 62.01%) -0.7875* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 0.0295 0.0079 0.0067 463. (0.00584) BD*( 1) C 9 - H 12 ( 38.16%) 0.6178* C 9 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) -0.0000 -0.4886 0.0030 0.5501 -0.0101 -0.4900 0.0100 -0.4668 -0.0101 0.0111 0.0078 -0.0084 -0.0014 0.0039 ( 61.84%) -0.7864* H 12 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0010 -0.0199 0.0165 0.0169 464. (0.00744) BD*( 1) C 13 - H 14 ( 38.26%) 0.6185* C 13 s( 23.86%)p 3.19( 76.11%)d 0.00( 0.03%) 0.0000 0.4884 -0.0057 -0.1697 -0.0019 -0.8533 0.0020 0.0620 -0.0206 0.0051 -0.0003 -0.0042 -0.0126 -0.0078 ( 61.74%) -0.7858* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0065 0.0302 -0.0014 465. (0.00426) BD*( 1) C 13 - H 15 ( 37.82%) 0.6150* C 13 s( 23.81%)p 3.20( 76.16%)d 0.00( 0.03%) -0.0000 -0.4880 0.0047 0.7164 -0.0012 -0.4006 0.0117 0.2959 0.0147 0.0127 -0.0049 0.0036 -0.0050 0.0068 ( 62.18%) -0.7885* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0004 -0.0271 0.0126 -0.0104 466. (0.00602) BD*( 1) C 13 - H 16 ( 38.30%) 0.6189* C 13 s( 23.92%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0030 -0.6369 0.0134 -0.1108 0.0092 0.5850 0.0067 -0.0038 0.0129 0.0040 -0.0087 -0.0006 ( 61.70%) -0.7855* H 16 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0011 0.0224 0.0030 -0.0209 467. (0.05939) BD*( 1) C 19 - C 20 ( 51.57%) 0.7181* C 19 s( 40.94%)p 1.44( 59.01%)d 0.00( 0.05%) 0.0001 0.6387 -0.0382 0.4009 -0.0292 0.3448 -0.0233 -0.5559 -0.0116 0.0097 -0.0174 -0.0112 -0.0004 0.0021 ( 48.43%) -0.6959* C 20 s( 25.33%)p 2.95( 74.62%)d 0.00( 0.05%) 0.0002 0.5033 0.0054 -0.4537 -0.0132 -0.3379 -0.0159 0.6524 -0.0076 0.0077 -0.0168 -0.0120 0.0003 0.0081 468. (0.09699) BD*( 1) C 19 - O 35 ( 70.05%) 0.8370* C 19 s( 26.89%)p 2.71( 72.78%)d 0.01( 0.33%) 0.0001 -0.5184 -0.0142 -0.3348 0.0093 0.0937 0.0211 -0.7772 -0.0489 0.0072 -0.0407 0.0033 -0.0055 -0.0390 ( 29.95%) -0.5472* O 35 s( 34.11%)p 1.93( 65.82%)d 0.00( 0.07%) 0.0001 -0.5840 -0.0032 0.3265 0.0092 -0.0887 0.0029 0.7373 0.0036 0.0023 -0.0095 0.0091 0.0001 -0.0230 469. (0.02215) BD*( 1) C 19 - O 36 ( 67.48%) 0.8214* C 19 s( 31.82%)p 2.14( 67.97%)d 0.01( 0.21%) 0.0002 -0.5615 -0.0541 0.7249 0.0560 0.3726 0.0201 0.1086 -0.0063 -0.0300 -0.0064 -0.0062 -0.0229 0.0253 ( 32.52%) -0.5703* O 36 s( 44.37%)p 1.25( 55.54%)d 0.00( 0.08%) -0.0000 -0.6659 -0.0170 -0.7148 -0.0159 -0.1913 -0.0027 -0.0873 -0.0025 -0.0133 -0.0063 -0.0031 -0.0198 0.0151 470. (0.21781) BD*( 2) C 19 - O 36 ( 70.95%) 0.8423* C 19 s( 0.20%)p99.99( 99.20%)d 3.00( 0.60%) 0.0000 0.0448 0.0010 -0.4419 -0.0007 0.8521 -0.0374 0.2629 -0.0086 -0.0504 -0.0162 -0.0170 0.0539 -0.0064 ( 29.05%) -0.5390* O 36 s( 0.30%)p99.99( 99.56%)d 0.46( 0.14%) -0.0000 0.0548 0.0015 -0.3264 -0.0072 0.8974 0.0051 0.2893 0.0019 0.0267 0.0083 0.0083 -0.0230 0.0016 471. (0.01635) BD*( 1) C 20 - C 22 ( 49.06%) 0.7004* C 20 s( 28.12%)p 2.55( 71.84%)d 0.00( 0.04%) -0.0001 -0.5303 -0.0075 -0.2356 -0.0028 -0.7963 -0.0083 -0.1673 0.0267 -0.0079 -0.0003 -0.0107 0.0124 0.0052 ( 50.94%) -0.7137* C 22 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) -0.0003 -0.5168 -0.0074 0.2431 -0.0025 0.8114 0.0014 0.1187 0.0275 -0.0112 -0.0004 -0.0039 0.0166 0.0097 472. (0.00912) BD*( 1) C 20 - H 25 ( 37.29%) 0.6107* C 20 s( 23.16%)p 3.32( 76.82%)d 0.00( 0.02%) -0.0002 0.4812 -0.0011 -0.4922 0.0131 -0.0223 -0.0076 -0.7247 0.0020 0.0016 0.0129 0.0028 0.0060 0.0061 ( 62.71%) -0.7919* H 25 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0020 0.0184 0.0026 0.0257 473. (0.01562) BD*( 1) C 20 - H 29 ( 36.14%) 0.6012* C 20 s( 23.31%)p 3.29( 76.66%)d 0.00( 0.03%) 0.0002 -0.4828 0.0074 -0.7038 0.0102 0.5003 0.0019 0.1423 0.0244 0.0144 -0.0006 0.0016 -0.0009 0.0089 ( 63.86%) -0.7991* H 29 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0035 0.0268 -0.0209 -0.0081 474. (0.02209) BD*( 1) C 21 - C 23 ( 50.46%) 0.7104* C 21 s( 30.68%)p 2.26( 69.27%)d 0.00( 0.05%) 0.0002 0.5539 0.0042 -0.0120 0.0187 0.8265 0.0028 0.0926 0.0239 -0.0028 -0.0001 0.0034 -0.0180 -0.0105 ( 49.54%) -0.7038* C 23 s( 26.97%)p 2.71( 72.98%)d 0.00( 0.05%) 0.0002 0.5192 0.0100 -0.0363 0.0091 -0.8476 -0.0102 -0.0982 0.0180 0.0015 0.0015 0.0051 -0.0189 -0.0103 475. (0.02347) BD*( 1) C 21 - H 27 ( 38.20%) 0.6180* C 21 s( 26.44%)p 2.78( 73.53%)d 0.00( 0.03%) 0.0000 -0.5138 0.0184 -0.4856 -0.0145 0.2648 0.0174 0.6543 -0.0265 0.0059 0.0126 -0.0069 -0.0018 -0.0091 ( 61.80%) -0.7861* H 27 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0067 0.0208 -0.0149 -0.0233 476. (0.01174) BD*( 1) C 21 - H 30 ( 38.57%) 0.6211* C 21 s( 24.54%)p 3.07( 75.42%)d 0.00( 0.04%) 0.0001 -0.4954 -0.0035 -0.2355 0.0107 0.4092 0.0094 -0.7284 0.0215 0.0052 -0.0045 0.0128 0.0045 -0.0112 ( 61.43%) -0.7838* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0102 -0.0164 0.0252 477. (0.03064) BD*( 1) C 21 - O 35 ( 70.22%) 0.8380* C 21 s( 18.30%)p 4.45( 81.39%)d 0.02( 0.31%) -0.0000 0.4270 0.0254 -0.8387 -0.0307 -0.2781 -0.0312 -0.1750 0.0234 0.0272 0.0198 0.0058 0.0375 -0.0234 ( 29.78%) -0.5457* O 35 s( 30.12%)p 2.32( 69.81%)d 0.00( 0.06%) -0.0002 0.5489 0.0002 0.7810 -0.0009 0.2707 -0.0082 0.1210 0.0135 0.0167 -0.0058 -0.0032 0.0138 -0.0103 478. (0.01520) BD*( 1) C 22 - C 24 ( 49.83%) 0.7059* C 22 s( 28.11%)p 2.56( 71.85%)d 0.00( 0.04%) -0.0002 -0.5302 -0.0064 0.0878 0.0014 -0.2462 -0.0275 -0.8058 0.0066 0.0004 0.0038 -0.0086 0.0020 -0.0176 ( 50.17%) -0.7083* C 24 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.04%) -0.0002 -0.5253 -0.0069 -0.1015 0.0051 0.2823 -0.0265 0.7954 0.0154 0.0025 0.0037 -0.0120 0.0027 -0.0163 479. (0.01363) BD*( 1) C 22 - H 26 ( 38.44%) 0.6200* C 22 s( 22.64%)p 3.42( 77.33%)d 0.00( 0.03%) 0.0001 -0.4757 0.0074 -0.8386 0.0077 -0.0884 -0.0113 0.2489 0.0133 -0.0030 0.0078 0.0010 -0.0144 0.0056 ( 61.56%) -0.7846* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0294 0.0040 -0.0099 480. (0.01054) BD*( 1) C 22 - H 31 ( 38.20%) 0.6180* C 22 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) 0.0001 -0.4738 0.0039 0.4788 -0.0172 -0.5216 -0.0007 0.5231 0.0009 0.0107 -0.0095 0.0106 0.0001 0.0002 ( 61.80%) -0.7862* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0158 0.0188 -0.0191 481. (0.01685) BD*( 1) C 23 - C 24 ( 49.79%) 0.7056* C 23 s( 27.98%)p 2.57( 71.98%)d 0.00( 0.04%) -0.0003 -0.5289 -0.0068 0.4698 0.0001 -0.4106 -0.0225 0.5742 -0.0139 0.0073 -0.0149 0.0101 -0.0012 -0.0049 ( 50.21%) -0.7086* C 24 s( 27.50%)p 2.63( 72.45%)d 0.00( 0.05%) -0.0003 -0.5244 -0.0069 -0.4814 -0.0034 0.4241 -0.0219 -0.5585 -0.0223 0.0116 -0.0133 0.0116 0.0000 -0.0028 482. (0.01302) BD*( 1) C 23 - H 28 ( 38.46%) 0.6202* C 23 s( 22.25%)p 3.49( 77.71%)d 0.00( 0.03%) 0.0001 -0.4717 0.0085 -0.8394 0.0044 -0.2605 -0.0067 0.0656 -0.0180 -0.0059 0.0028 0.0006 -0.0141 0.0089 ( 61.54%) -0.7845* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 0.0295 0.0104 -0.0018 483. (0.01327) BD*( 1) C 23 - H 32 ( 38.40%) 0.6197* C 23 s( 22.74%)p 3.40( 77.23%)d 0.00( 0.03%) 0.0001 -0.4769 0.0051 0.2696 -0.0162 -0.2097 -0.0042 -0.8095 0.0059 0.0015 0.0090 -0.0065 -0.0011 -0.0132 ( 61.60%) -0.7849* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0089 0.0079 0.0288 484. (0.01118) BD*( 1) C 24 - H 33 ( 38.08%) 0.6171* C 24 s( 22.67%)p 3.41( 77.30%)d 0.00( 0.03%) 0.0001 -0.4761 0.0010 -0.1957 0.0165 -0.8562 0.0088 -0.0351 -0.0031 -0.0065 0.0001 -0.0014 0.0134 0.0089 ( 61.92%) -0.7869* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0057 0.0305 0.0015 485. (0.01598) BD*( 1) C 24 - H 34 ( 38.55%) 0.6209* C 24 s( 22.13%)p 3.52( 77.83%)d 0.00( 0.04%) -0.0001 0.4703 -0.0107 -0.8478 0.0004 -0.0768 0.0258 0.2301 0.0038 0.0043 -0.0079 -0.0006 0.0142 -0.0084 ( 61.45%) -0.7839* H 34 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0037 0.0299 0.0007 -0.0091 486. (0.06064) BD*( 1) C 37 - C 38 ( 51.71%) 0.7191* C 37 s( 40.82%)p 1.45( 59.12%)d 0.00( 0.05%) 0.0001 0.6378 -0.0383 -0.1911 -0.0136 -0.6647 0.0314 -0.3337 -0.0178 0.0069 0.0018 0.0142 -0.0135 -0.0099 ( 48.29%) -0.6949* C 38 s( 25.36%)p 2.94( 74.59%)d 0.00( 0.06%) 0.0002 0.5035 0.0049 0.2655 -0.0113 0.7287 0.0169 0.3793 -0.0085 0.0095 0.0050 0.0167 -0.0113 -0.0057 487. (0.10029) BD*( 1) C 37 - O 53 ( 70.12%) 0.8374* C 37 s( 26.79%)p 2.72( 72.89%)d 0.01( 0.33%) -0.0001 0.5174 0.0132 0.2236 0.0140 0.0179 0.0336 0.8220 0.0397 -0.0041 0.0236 -0.0049 0.0092 0.0510 ( 29.88%) -0.5466* O 53 s( 33.95%)p 1.94( 65.98%)d 0.00( 0.07%) -0.0001 0.5827 0.0027 -0.2120 -0.0007 -0.0084 0.0078 -0.7840 -0.0064 0.0030 0.0120 0.0098 0.0009 0.0213 488. (0.02159) BD*( 1) C 37 - O 54 ( 67.39%) 0.8209* C 37 s( 32.02%)p 2.12( 67.77%)d 0.01( 0.21%) -0.0002 0.5633 0.0546 -0.0721 0.0097 0.7380 0.0562 -0.3525 -0.0186 -0.0048 0.0001 -0.0312 -0.0301 -0.0138 ( 32.61%) -0.5711* O 54 s( 44.33%)p 1.25( 55.58%)d 0.00( 0.09%) 0.0000 0.6656 0.0168 -0.0821 -0.0024 -0.6296 -0.0138 0.3903 0.0101 0.0022 -0.0026 -0.0231 -0.0172 -0.0040 489. (0.21034) BD*( 2) C 37 - O 54 ( 70.37%) 0.8389* C 37 s( 0.23%)p99.99( 99.18%)d 2.59( 0.59%) 0.0000 0.0478 0.0013 0.9493 -0.0332 -0.0816 0.0211 -0.2869 0.0048 0.0646 -0.0359 -0.0135 0.0071 0.0153 ( 29.63%) -0.5443* O 54 s( 0.33%)p99.99( 99.52%)d 0.43( 0.14%) -0.0000 0.0577 0.0014 0.9541 0.0066 -0.1968 0.0031 -0.2149 -0.0030 -0.0315 0.0177 0.0037 -0.0068 -0.0081 490. (0.01643) BD*( 1) C 38 - C 40 ( 49.12%) 0.7008* C 38 s( 28.11%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0001 -0.5301 -0.0078 -0.6079 0.0084 0.5901 0.0148 -0.0046 0.0222 0.0145 -0.0041 0.0012 -0.0038 0.0109 ( 50.88%) -0.7133* C 40 s( 26.77%)p 2.73( 73.18%)d 0.00( 0.05%) -0.0003 -0.5173 -0.0074 0.5910 0.0167 -0.6169 0.0089 -0.0346 0.0201 0.0192 0.0006 -0.0030 0.0016 0.0113 491. (0.00911) BD*( 1) C 38 - H 43 ( 37.24%) 0.6102* C 38 s( 23.19%)p 3.31( 76.78%)d 0.00( 0.02%) -0.0002 0.4816 -0.0007 -0.2364 -0.0094 0.1824 -0.0047 -0.8237 0.0107 -0.0017 0.0069 -0.0083 -0.0001 0.0112 ( 62.76%) -0.7922* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0095 -0.0084 0.0291 492. (0.01689) BD*( 1) C 38 - H 47 ( 36.45%) 0.6038* C 38 s( 23.26%)p 3.30( 76.71%)d 0.00( 0.03%) -0.0002 0.4823 -0.0076 -0.7096 -0.0107 -0.2936 0.0024 0.4203 -0.0244 0.0035 -0.0147 -0.0027 0.0073 0.0015 ( 63.55%) -0.7972* H 47 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0053 0.0298 0.0105 -0.0139 493. (0.02241) BD*( 1) C 39 - C 41 ( 50.41%) 0.7100* C 39 s( 30.67%)p 2.26( 69.29%)d 0.00( 0.04%) 0.0002 0.5538 0.0034 0.6716 0.0069 -0.4550 -0.0096 -0.1839 0.0281 -0.0153 -0.0078 0.0047 0.0073 -0.0083 ( 49.59%) -0.7042* C 41 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0002 0.5187 0.0102 -0.6732 -0.0019 0.5011 0.0041 0.1602 0.0220 -0.0185 -0.0053 0.0034 0.0059 -0.0092 494. (0.02106) BD*( 1) C 39 - H 45 ( 38.47%) 0.6202* C 39 s( 26.17%)p 2.82( 73.80%)d 0.00( 0.03%) -0.0000 0.5112 -0.0179 -0.7400 -0.0071 -0.3953 0.0075 -0.1814 0.0337 0.0117 0.0066 0.0050 0.0097 -0.0062 ( 61.53%) -0.7844* H 45 s( 99.89%)p 0.00( 0.11%) 0.9994 -0.0044 0.0309 0.0132 0.0035 495. (0.01207) BD*( 1) C 39 - H 48 ( 38.75%) 0.6225* C 39 s( 24.47%)p 3.08( 75.49%)d 0.00( 0.04%) 0.0001 -0.4947 -0.0033 0.0022 0.0149 -0.2624 -0.0078 -0.8278 0.0211 -0.0006 0.0002 -0.0122 -0.0003 -0.0147 ( 61.25%) -0.7826* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0016 0.0090 0.0303 496. (0.03009) BD*( 1) C 39 - O 53 ( 69.89%) 0.8360* C 39 s( 18.65%)p 4.35( 81.04%)d 0.02( 0.31%) 0.0000 0.4310 0.0255 0.0181 0.0007 0.7502 0.0474 -0.4949 0.0127 0.0011 -0.0001 -0.0448 -0.0331 -0.0002 ( 30.11%) -0.5487* O 53 s( 30.08%)p 2.32( 69.86%)d 0.00( 0.06%) -0.0002 0.5484 0.0009 -0.0321 0.0015 -0.7196 0.0087 0.4236 0.0132 0.0051 -0.0000 -0.0091 -0.0206 -0.0099 497. (0.01535) BD*( 1) C 40 - C 42 ( 49.86%) 0.7061* C 40 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0002 -0.5301 -0.0065 -0.6456 -0.0179 -0.1441 0.0164 -0.5294 0.0142 -0.0042 -0.0167 -0.0050 -0.0089 -0.0019 ( 50.14%) -0.7081* C 42 s( 27.63%)p 2.62( 72.32%)d 0.00( 0.04%) -0.0002 -0.5256 -0.0069 0.6735 -0.0140 0.1321 0.0155 0.5013 0.0230 -0.0037 -0.0161 -0.0031 -0.0124 -0.0002 498. (0.01369) BD*( 1) C 40 - H 44 ( 38.48%) 0.6204* C 40 s( 22.61%)p 3.42( 77.36%)d 0.00( 0.03%) -0.0001 0.4755 -0.0073 -0.3769 0.0046 -0.7707 -0.0038 0.1928 -0.0180 0.0120 -0.0021 -0.0061 -0.0091 -0.0066 ( 61.52%) -0.7843* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0032 0.0131 0.0278 -0.0054 499. (0.01067) BD*( 1) C 40 - H 49 ( 38.20%) 0.6181* C 40 s( 22.43%)p 3.46( 77.54%)d 0.00( 0.03%) 0.0001 -0.4736 0.0040 -0.3015 0.0065 0.0618 0.0140 0.8248 -0.0075 -0.0001 0.0107 -0.0015 -0.0020 -0.0140 ( 61.80%) -0.7861* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0101 -0.0034 -0.0293 500. (0.01682) BD*( 1) C 41 - C 42 ( 49.75%) 0.7053* C 41 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.04%) -0.0003 -0.5293 -0.0067 -0.1849 -0.0242 0.0352 0.0093 0.8266 -0.0046 0.0019 0.0050 -0.0001 -0.0003 -0.0193 ( 50.25%) -0.7089* C 42 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.05%) -0.0003 -0.5242 -0.0071 0.2096 -0.0270 -0.0286 0.0092 -0.8240 -0.0132 0.0008 0.0094 -0.0018 -0.0027 -0.0188 501. (0.01307) BD*( 1) C 41 - H 46 ( 38.50%) 0.6204* C 41 s( 22.29%)p 3.49( 77.68%)d 0.00( 0.03%) -0.0001 0.4720 -0.0084 -0.1690 0.0164 -0.8113 0.0041 0.2993 0.0101 0.0077 -0.0034 -0.0101 -0.0110 -0.0054 ( 61.50%) -0.7843* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 0.0046 0.0292 -0.0105 502. (0.01317) BD*( 1) C 41 - H 50 ( 38.39%) 0.6196* C 41 s( 22.73%)p 3.40( 77.24%)d 0.00( 0.03%) 0.0001 -0.4767 0.0051 -0.6950 0.0063 -0.2975 0.0164 -0.4478 -0.0022 -0.0085 -0.0124 -0.0051 -0.0068 0.0024 ( 61.61%) -0.7849* H 50 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0032 0.0248 0.0098 0.0161 503. (0.01118) BD*( 1) C 42 - H 51 ( 38.09%) 0.6172* C 42 s( 22.65%)p 3.41( 77.32%)d 0.00( 0.03%) 0.0001 -0.4759 0.0010 -0.5923 -0.0012 0.6365 -0.0186 0.1296 0.0033 0.0145 0.0031 -0.0031 0.0010 0.0086 ( 61.91%) -0.7868* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0217 -0.0217 -0.0051 504. (0.01598) BD*( 1) C 42 - H 52 ( 38.53%) 0.6207* C 42 s( 22.13%)p 3.52( 77.83%)d 0.00( 0.04%) 0.0001 -0.4703 0.0107 -0.3881 -0.0212 -0.7586 0.0141 0.2273 0.0046 -0.0109 0.0036 0.0074 0.0099 0.0084 ( 61.47%) -0.7841* H 52 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0037 0.0156 0.0259 -0.0078 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 54.5 137.7 51.2 137.3 3.3 124.4 315.5 2.1 2. BD ( 1) C 1 - O 7 158.3 204.7 161.4 217.6 5.4 22.4 22.6 1.1 3. BD ( 1) C 1 - O 8 72.9 336.7 74.5 331.1 5.6 106.3 162.5 5.6 4. BD ( 2) C 1 - O 8 72.9 336.7 105.4 57.7 86.2 106.8 65.1 86.6 5. BD ( 1) C 2 - C 3 45.8 187.4 45.8 189.5 1.5 137.0 6.3 2.9 6. BD ( 1) C 2 - O 7 73.1 329.8 -- -- -- 106.5 148.4 1.4 7. BD ( 1) C 2 - C 13 152.3 234.6 152.4 238.9 2.0 -- -- -- 8. BD ( 1) C 2 - H 18 94.6 76.4 95.6 75.1 1.6 -- -- -- 9. BD ( 1) C 3 - O 5 19.5 11.6 14.1 15.2 5.5 159.4 191.1 1.0 10. BD ( 1) C 3 - O 6 101.6 188.8 98.1 196.1 7.9 77.4 0.0 8.6 11. BD ( 2) C 3 - O 6 101.6 188.8 93.2 104.4 83.9 92.0 93.3 85.0 12. BD ( 1) C 4 - O 5 98.7 195.7 -- -- -- 82.2 16.8 1.4 13. BD ( 1) C 4 - C 9 12.4 331.9 11.1 324.5 2.0 -- -- -- 14. BD ( 1) C 4 - H 17 106.7 83.2 105.4 85.5 2.6 -- -- -- 15. BD ( 1) C 9 - H 10 73.5 264.0 71.7 264.0 1.7 -- -- -- 16. BD ( 1) C 9 - H 11 79.0 17.5 76.9 17.3 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 58.4 138.3 56.6 138.4 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 85.5 258.5 87.3 258.6 1.8 -- -- -- 19. BD ( 1) C 13 - H 15 108.9 150.6 110.9 151.5 2.1 -- -- -- 20. BD ( 1) C 13 - H 16 131.6 10.3 133.1 9.3 1.7 -- -- -- 21. BD ( 1) C 19 - C 20 136.7 38.9 139.1 40.9 2.7 42.3 217.1 1.6 22. BD ( 1) C 19 - O 35 25.2 346.8 22.7 340.6 3.6 -- -- -- 23. BD ( 1) C 19 - O 36 97.7 201.3 96.7 206.7 5.5 83.2 14.9 6.4 24. BD ( 2) C 19 - O 36 97.7 201.3 74.7 118.5 85.1 73.2 110.3 86.8 26. BD ( 1) C 20 - H 25 144.9 185.1 146.4 183.6 1.7 -- -- -- 27. BD ( 1) C 20 - H 29 99.3 323.6 101.0 324.1 1.8 -- -- -- 28. BD ( 1) C 21 - C 23 83.3 88.6 82.0 89.5 1.6 95.3 268.2 1.5 30. BD ( 1) C 21 - H 30 33.7 301.1 33.9 298.2 1.6 -- -- -- 32. BD ( 1) C 22 - C 24 19.6 108.5 -- -- -- 161.4 290.7 1.2 35. BD ( 1) C 23 - C 24 132.0 138.9 131.2 137.3 1.4 47.3 320.3 1.2 36. BD ( 1) C 23 - H 28 94.2 16.6 93.1 17.7 1.6 -- -- -- 39. BD ( 1) C 24 - H 34 74.9 184.6 74.6 183.4 1.1 -- -- -- 40. BD ( 1) C 37 - C 38 115.1 252.8 117.8 252.1 2.8 64.8 71.2 1.5 41. BD ( 1) C 37 - O 53 15.1 358.5 15.8 12.2 3.7 -- -- -- 42. BD ( 1) C 37 - O 54 118.9 89.8 115.0 94.5 5.8 58.3 262.5 6.8 43. BD ( 2) C 37 - O 54 118.9 89.8 107.1 356.2 84.8 102.5 348.6 86.5 45. BD ( 1) C 38 - H 43 158.6 140.3 159.5 144.1 1.7 -- -- -- 46. BD ( 1) C 38 - H 47 61.4 201.3 63.0 202.0 1.7 -- -- -- 47. BD ( 1) C 39 - C 41 101.2 324.2 100.7 325.6 1.5 77.8 143.2 1.4 48. BD ( 1) C 39 - H 45 100.4 208.6 100.0 207.4 1.3 -- -- -- 49. BD ( 1) C 39 - H 48 16.9 92.1 18.6 93.6 1.7 -- -- -- 51. BD ( 1) C 40 - C 42 52.6 11.3 -- -- -- 127.8 192.6 1.1 54. BD ( 1) C 41 - C 42 166.6 350.9 165.4 348.0 1.4 12.4 173.9 1.2 55. BD ( 1) C 41 - H 46 69.9 257.8 69.4 259.3 1.5 -- -- -- 58. BD ( 1) C 42 - H 52 105.1 62.4 105.3 61.2 1.1 -- -- -- 85. LP ( 1) O 5 -- -- 37.1 192.8 -- -- -- -- 86. LP ( 2) O 5 -- -- 90.1 285.1 -- -- -- -- 87. LP ( 1) O 6 -- -- 99.8 188.7 -- -- -- -- 88. LP ( 2) O 6 -- -- 168.3 352.9 -- -- -- -- 89. LP ( 1) O 7 -- -- 132.3 309.9 -- -- -- -- 90. LP ( 2) O 7 -- -- 72.1 234.7 -- -- -- -- 91. LP ( 1) O 8 -- -- 71.9 337.0 -- -- -- -- 92. LP ( 2) O 8 -- -- 155.8 292.8 -- -- -- -- 93. LP ( 1) O 35 -- -- 40.5 220.3 -- -- -- -- 94. LP ( 2) O 35 -- -- 105.4 291.7 -- -- -- -- 95. LP ( 1) O 36 -- -- 99.8 200.5 -- -- -- -- 96. LP ( 2) O 36 -- -- 18.8 262.8 -- -- -- -- 97. LP ( 1) O 53 -- -- 61.8 71.4 -- -- -- -- 98. LP ( 2) O 53 -- -- 104.5 349.2 -- -- -- -- 99. LP ( 1) O 54 -- -- 120.3 90.0 -- -- -- -- 100. LP ( 2) O 54 -- -- 34.0 59.1 -- -- -- -- 450. BD*( 2) C 1 - O 8 72.9 336.7 105.4 57.7 86.2 106.8 65.1 86.6 455. BD*( 1) C 3 - O 5 19.5 11.6 14.1 15.2 5.5 159.4 191.1 1.0 457. BD*( 2) C 3 - O 6 101.6 188.8 93.2 104.4 83.9 92.0 93.3 85.0 470. BD*( 2) C 19 - O 36 97.7 201.3 74.7 118.5 85.1 73.2 110.3 86.8 487. BD*( 1) C 37 - O 53 15.1 358.5 15.8 12.2 3.7 -- -- -- 489. BD*( 2) C 37 - O 54 118.9 89.8 107.1 356.2 84.8 102.5 348.6 86.5 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 0.65 1.61 0.029 1. BD ( 1) C 1 - C 4 /138. RY*( 2) O 5 0.64 2.20 0.034 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.67 2.08 0.033 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.20 2.06 0.045 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.28 1.54 0.040 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.17 1.45 0.037 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.56 1.07 0.022 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.90 1.25 0.030 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.19 1.31 0.048 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.31 1.88 0.044 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.58 1.76 0.028 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 0.99 1.52 0.035 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.17 1.52 0.038 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.63 1.84 0.049 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.04 1.65 0.038 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.22 1.51 0.052 3. BD ( 1) C 1 - O 8 /458. BD*( 1) C 4 - O 5 0.52 1.52 0.025 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 2.29 0.80 0.039 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.38 1.05 0.034 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.75 1.67 0.032 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.52 2.10 0.030 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.36 2.04 0.047 5. BD ( 1) C 2 - C 3 /156. RY*( 2) O 7 0.57 2.21 0.032 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.29 1.54 0.040 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.89 1.24 0.030 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.07 1.47 0.035 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.58 1.08 0.022 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.28 1.31 0.049 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 1.01 2.23 0.042 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.41 2.20 0.050 6. BD ( 1) C 2 - O 7 /195. RY*( 2) C 13 0.52 1.63 0.026 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 4.19 1.60 0.073 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.50 1.62 0.044 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 1.30 1.00 0.034 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 1.53 1.35 0.041 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 1.01 2.05 0.041 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.71 1.18 0.051 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.15 1.18 0.033 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 1.06 1.29 0.033 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.39 1.17 0.058 8. BD ( 1) C 2 - H 18 /194. RY*( 1) C 13 0.51 1.39 0.024 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.62 1.33 0.026 8. BD ( 1) C 2 - H 18 /448. BD*( 1) C 1 - O 7 0.50 1.06 0.021 8. BD ( 1) C 2 - H 18 /452. BD*( 1) C 2 - O 7 0.55 0.92 0.020 8. BD ( 1) C 2 - H 18 /453. BD*( 1) C 2 - C 13 0.61 1.09 0.023 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.77 1.32 0.043 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 6.17 0.70 0.061 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.68 1.16 0.059 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.32 1.93 0.045 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.56 1.74 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.15 1.50 0.037 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 1.09 1.51 0.036 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.64 1.82 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 /458. BD*( 1) C 4 - O 5 2.14 1.51 0.051 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.53 0.79 0.040 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.49 1.04 0.035 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 0.94 2.31 0.042 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.21 2.25 0.047 12. BD ( 1) C 4 - O 5 /174. RY*( 2) C 9 0.51 1.63 0.026 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.70 1.60 0.047 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 1.26 0.98 0.033 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 4.02 1.62 0.072 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.63 1.46 0.044 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.35 1.37 0.038 13. BD ( 1) C 4 - C 9 /137. RY*( 1) O 5 1.20 2.07 0.045 13. BD ( 1) C 4 - C 9 /215. RY*( 1) H 17 0.52 1.32 0.023 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.17 1.18 0.034 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.50 1.18 0.058 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.74 1.17 0.052 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.12 1.29 0.034 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.56 1.99 0.030 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.63 1.33 0.026 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.83 1.30 0.044 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 7.15 0.68 0.065 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.65 1.09 0.024 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.69 1.15 0.059 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.65 0.91 0.022 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 3.88 1.15 0.060 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.06 0.91 0.072 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.90 1.04 0.065 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.88 0.91 0.025 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.78 0.90 0.024 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 3.94 1.15 0.060 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 7.20 0.90 0.072 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.74 1.04 0.064 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.77 0.90 0.024 59. CR ( 1) C 1 /129. RY*( 2) C 4 0.50 11.24 0.067 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.46 10.64 0.112 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.79 11.66 0.086 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.14 11.12 0.101 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.73 10.84 0.079 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 0.99 10.71 0.094 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.24 10.57 0.103 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.72 11.17 0.080 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.43 10.64 0.111 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.76 11.58 0.084 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.14 11.10 0.100 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.77 10.85 0.082 62. CR ( 1) C 4 /449. BD*( 1) C 1 - O 8 0.54 10.95 0.069 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 0.98 10.70 0.094 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.20 10.58 0.102 63. CR ( 1) O 5 /120. RY*( 2) C 3 1.84 20.51 0.174 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.40 20.02 0.149 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.69 19.62 0.325 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.68 19.45 0.104 65. CR ( 1) O 7 /102. RY*( 2) C 1 2.14 20.43 0.187 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.19 20.07 0.138 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.63 19.65 0.324 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.66 19.46 0.103 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.84 11.09 0.086 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.82 11.02 0.085 68. CR ( 1) C 13 /207. RY*( 1) H 15 0.51 10.71 0.066 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.23 2.05 0.061 85. LP ( 1) O 5 /122. RY*( 4) C 3 0.56 1.99 0.030 85. LP ( 1) O 5 /123. RY*( 5) C 3 1.17 1.63 0.039 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.77 1.56 0.059 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 2.39 1.10 0.046 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.06 1.10 0.079 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.39 1.36 0.051 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.25 1.13 0.034 85. LP ( 1) O 5 /460. BD*( 1) C 4 - H 17 0.61 1.21 0.024 85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.74 1.20 0.027 86. LP ( 2) O 5 /121. RY*( 3) C 3 3.26 1.96 0.075 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.58 1.77 0.030 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 4.47 0.85 0.057 86. LP ( 2) O 5 /450. BD*( 2) C 1 - O 8 0.53 0.48 0.014 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 60.88 0.49 0.155 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 5.87 0.96 0.070 87. LP ( 1) O 6 /119. RY*( 1) C 3 18.27 1.39 0.142 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 3.06 1.21 0.055 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.14 1.21 0.034 88. LP ( 2) O 6 /120. RY*( 2) C 3 4.07 1.73 0.078 88. LP ( 2) O 6 /122. RY*( 4) C 3 1.95 1.67 0.053 88. LP ( 2) O 6 /151. RY*( 6) O 6 0.75 3.41 0.047 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 24.71 0.78 0.126 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.75 0.64 0.020 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 42.34 0.78 0.165 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.67 0.65 0.019 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.69 1.97 0.065 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.20 1.64 0.040 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.54 1.61 0.058 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.23 1.10 0.081 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.60 1.34 0.053 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 2.38 1.10 0.046 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.18 1.14 0.033 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.74 1.21 0.027 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.36 1.97 0.076 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.66 1.86 0.033 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 66.04 0.48 0.159 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 4.05 0.85 0.054 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 5.39 0.97 0.067 91. LP ( 1) O 8 /101. RY*( 1) C 1 17.00 1.41 0.139 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 2.48 1.23 0.050 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.45 1.23 0.038 92. LP ( 2) O 8 /102. RY*( 2) C 1 3.54 1.67 0.071 92. LP ( 2) O 8 /104. RY*( 4) C 1 1.95 1.73 0.054 92. LP ( 2) O 8 /106. RY*( 6) C 1 0.63 1.64 0.030 92. LP ( 2) O 8 /169. RY*( 6) O 8 0.64 3.40 0.043 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 23.30 0.80 0.124 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 38.86 0.80 0.160 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.66 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 0.68 0.67 0.019 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.71 1.49 0.137 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.67 1.38 0.083 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.30 1.14 0.106 450. BD*( 2) C 1 - O 8 /449. BD*( 1) C 1 - O 8 0.51 0.62 0.047 450. BD*( 2) C 1 - O 8 /457. BD*( 2) C 3 - O 6 0.62 0.02 0.007 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.89 0.25 0.054 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.87 0.49 0.053 455. BD*( 1) C 3 - O 5 /120. RY*( 2) C 3 1.75 0.95 0.154 455. BD*( 1) C 3 - O 5 /122. RY*( 4) C 3 0.70 0.89 0.098 455. BD*( 1) C 3 - O 5 /125. RY*( 7) C 3 0.78 1.00 0.110 455. BD*( 1) C 3 - O 5 /142. RY*( 6) O 5 0.87 2.40 0.182 455. BD*( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 3.33 0.04 0.043 455. BD*( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 0.96 0.04 0.023 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.61 1.46 0.137 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.67 1.27 0.084 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.43 1.11 0.114 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 2.08 0.22 0.055 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 0.81 0.47 0.052 457. BD*( 2) C 3 - O 6 /456. BD*( 1) C 3 - O 6 1.14 0.61 0.073 from unit 1 to unit 2 8. BD ( 1) C 2 - H 18 /327. RY*( 2) O 36 0.07 1.87 0.010 8. BD ( 1) C 2 - H 18 /329. RY*( 4) O 36 0.09 1.97 0.012 8. BD ( 1) C 2 - H 18 /470. BD*( 2) C 19 - O 36 0.10 0.69 0.008 from unit 1 to unit 3 1. BD ( 1) C 1 - C 4 /405. RY*( 1) H 47 0.33 1.40 0.019 1. BD ( 1) C 1 - C 4 /492. BD*( 1) C 38 - H 47 0.06 1.32 0.008 3. BD ( 1) C 1 - O 8 /397. RY*( 1) H 45 0.27 1.80 0.020 4. BD ( 2) C 1 - O 8 /405. RY*( 1) H 47 0.06 1.12 0.007 4. BD ( 2) C 1 - O 8 /489. BD*( 2) C 37 - O 54 0.05 0.57 0.005 4. BD ( 2) C 1 - O 8 /492. BD*( 1) C 38 - H 47 0.11 1.05 0.010 91. LP ( 1) O 8 /397. RY*( 1) H 45 0.06 1.38 0.008 91. LP ( 1) O 8 /405. RY*( 1) H 47 0.06 1.41 0.008 91. LP ( 1) O 8 /492. BD*( 1) C 38 - H 47 0.85 1.34 0.030 91. LP ( 1) O 8 /493. BD*( 1) C 39 - C 41 0.10 1.24 0.010 91. LP ( 1) O 8 /494. BD*( 1) C 39 - H 45 1.49 1.34 0.040 92. LP ( 2) O 8 /492. BD*( 1) C 38 - H 47 1.26 0.91 0.031 from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.45 1.33 0.022 21. BD ( 1) C 19 - C 20 /460. BD*( 1) C 4 - H 17 0.08 1.30 0.009 22. BD ( 1) C 19 - O 35 /215. RY*( 1) H 17 0.05 1.61 0.008 23. BD ( 1) C 19 - O 36 /219. RY*( 1) H 18 0.14 1.76 0.014 24. BD ( 2) C 19 - O 36 /219. RY*( 1) H 18 0.14 1.05 0.011 24. BD ( 2) C 19 - O 36 /450. BD*( 2) C 1 - O 8 0.10 0.55 0.007 24. BD ( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.37 1.03 0.018 93. LP ( 1) O 35 /460. BD*( 1) C 4 - H 17 0.10 1.19 0.010 95. LP ( 1) O 36 /117. RY*( 8) C 2 0.06 2.49 0.011 95. LP ( 1) O 36 /215. RY*( 1) H 17 0.13 1.35 0.012 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.14 1.34 0.012 95. LP ( 1) O 36 /453. BD*( 1) C 2 - C 13 0.06 1.25 0.008 95. LP ( 1) O 36 /454. BD*( 1) C 2 - H 18 2.68 1.32 0.053 95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.99 1.33 0.032 96. LP ( 2) O 36 /459. BD*( 1) C 4 - C 9 0.06 0.83 0.007 96. LP ( 2) O 36 /460. BD*( 1) C 4 - H 17 2.01 0.90 0.039 470. BD*( 2) C 19 - O 36 /219. RY*( 1) H 18 0.06 0.49 0.014 470. BD*( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.09 0.48 0.016 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.64 1.86 0.031 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 0.96 1.60 0.035 21. BD ( 1) C 19 - C 20 /317. RY*( 1) O 35 0.63 2.19 0.033 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.43 2.05 0.048 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.07 1.43 0.035 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.73 1.19 0.026 21. BD ( 1) C 19 - C 20 /473. BD*( 1) C 20 - H 29 0.53 1.31 0.023 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.65 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.18 1.29 0.035 22. BD ( 1) C 19 - O 35 /241. RY*( 1) C 21 0.86 2.14 0.038 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 0.65 1.81 0.031 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.53 2.68 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 0.55 1.59 0.026 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.64 1.84 0.049 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.94 1.66 0.036 23. BD ( 1) C 19 - O 36 /471. BD*( 1) C 20 - C 22 0.69 1.63 0.030 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.36 1.52 0.054 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.64 0.56 0.018 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.57 0.92 0.034 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.72 1.04 0.038 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 0.76 1.64 0.032 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.61 1.72 0.029 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.51 1.16 0.022 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 2.32 1.37 0.050 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 2.42 0.77 0.040 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.62 1.25 0.025 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.79 1.25 0.028 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.61 1.15 0.024 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.14 1.24 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.76 1.24 0.027 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 7.41 1.03 0.080 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.90 1.27 0.030 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 2.45 1.05 0.045 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.71 1.14 0.025 27. BD ( 1) C 20 - H 29 /227. RY*( 5) C 19 0.71 1.54 0.030 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.70 1.56 0.030 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 1.95 1.27 0.045 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 8.73 0.66 0.071 27. BD ( 1) C 20 - H 29 /478. BD*( 1) C 22 - C 24 0.97 1.05 0.029 27. BD ( 1) C 20 - H 29 /479. BD*( 1) C 22 - H 26 0.64 1.13 0.024 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.42 1.14 0.036 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.03 1.75 0.038 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.62 2.15 0.033 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.61 1.16 0.024 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 0.84 1.18 0.028 28. BD ( 1) C 21 - C 23 /483. BD*( 1) C 23 - H 32 0.53 1.26 0.023 28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.18 1.27 0.047 29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.76 1.58 0.031 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.62 0.94 0.022 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.34 1.15 0.055 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 3.86 1.05 0.058 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 4.08 1.07 0.059 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.10 2.13 0.043 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 1.26 2.55 0.051 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.46 1.59 0.066 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.45 1.44 0.041 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.41 1.54 0.042 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.14 1.67 0.039 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.58 1.14 0.023 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.23 1.26 0.035 32. BD ( 1) C 22 - C 24 /473. BD*( 1) C 20 - H 29 0.59 1.26 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 2.03 1.24 0.045 32. BD ( 1) C 22 - C 24 /484. BD*( 1) C 24 - H 33 0.68 1.25 0.026 33. BD ( 1) C 22 - H 26 /467. BD*( 1) C 19 - C 20 2.67 1.06 0.048 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 4.01 1.12 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 0.91 1.06 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 1.74 1.14 0.040 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 4.97 1.05 0.064 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 0.91 1.81 0.036 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 0.69 1.16 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 2.01 1.26 0.045 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.79 1.02 0.026 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.72 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 /484. BD*( 1) C 24 - H 33 0.58 1.25 0.024 36. BD ( 1) C 23 - H 28 /243. RY*( 3) C 21 0.75 1.68 0.032 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.68 0.91 0.070 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.54 1.13 0.056 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 3.39 1.15 0.056 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.63 1.05 0.062 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.59 1.42 0.026 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.15 1.02 0.065 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.50 1.05 0.061 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.62 1.55 0.028 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.68 0.66 0.020 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.10 1.12 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 3.81 1.12 0.058 69. CR ( 1) C 19 /233. RY*( 2) C 20 0.89 11.17 0.089 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.47 10.65 0.112 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.67 10.84 0.076 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.72 11.41 0.081 70. CR ( 1) C 20 /293. RY*( 1) H 29 0.71 10.83 0.078 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.51 10.87 0.067 71. CR ( 1) C 21 /261. RY*( 3) C 23 0.75 11.36 0.082 71. CR ( 1) C 21 /285. RY*( 1) H 27 0.68 10.85 0.077 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.07 10.69 0.098 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.35 10.57 0.107 72. CR ( 1) C 22 /235. RY*( 4) C 20 0.78 11.46 0.085 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.83 11.05 0.086 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.59 11.42 0.073 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.54 11.04 0.069 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.70 11.17 0.079 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.84 11.40 0.087 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.68 20.33 0.209 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.61 20.66 0.100 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.12 19.90 0.133 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.61 19.66 0.323 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.66 19.48 0.102 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.47 1.86 0.072 93. LP ( 1) O 35 /226. RY*( 4) C 19 0.59 2.18 0.032 93. LP ( 1) O 35 /242. RY*( 2) C 21 2.26 1.42 0.051 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.94 1.11 0.084 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.36 1.31 0.060 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.66 1.10 0.024 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.31 1.20 0.047 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 1.98 1.20 0.044 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.17 1.94 0.074 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.72 1.73 0.033 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.78 1.49 0.032 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 65.23 0.47 0.157 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.13 0.86 0.068 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 3.20 0.96 0.052 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 16.90 1.42 0.139 95. LP ( 1) O 36 /224. RY*( 2) C 19 1.00 1.99 0.040 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 2.38 1.24 0.049 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 1.29 1.22 0.036 96. LP ( 2) O 36 /224. RY*( 2) C 19 3.64 1.57 0.070 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.17 1.89 0.059 96. LP ( 2) O 36 /331. RY*( 6) O 36 0.56 3.37 0.040 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 20.17 0.82 0.117 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 37.84 0.79 0.156 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.83 0.67 0.022 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.78 1.46 0.136 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.79 1.26 0.085 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.19 1.18 0.101 470. BD*( 2) C 19 - O 36 /469. BD*( 1) C 19 - O 36 0.60 0.60 0.049 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.11 0.37 0.053 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.86 0.48 0.053 from unit 2 to unit 3 27. BD ( 1) C 20 - H 29 /441. RY*( 4) O 54 0.07 1.88 0.010 27. BD ( 1) C 20 - H 29 /489. BD*( 2) C 37 - O 54 0.10 0.67 0.008 29. BD ( 1) C 21 - H 27 /335. RY*( 1) C 37 0.10 1.26 0.010 29. BD ( 1) C 21 - H 27 /336. RY*( 2) C 37 0.05 1.85 0.009 from unit 3 to unit 1 48. BD ( 1) C 39 - H 45 /167. RY*( 4) O 8 0.06 1.87 0.009 from unit 3 to unit 2 40. BD ( 1) C 37 - C 38 /285. RY*( 1) H 27 0.29 1.35 0.018 42. BD ( 1) C 37 - O 54 /293. RY*( 1) H 29 0.11 1.83 0.013 43. BD ( 2) C 37 - O 54 /285. RY*( 1) H 27 0.06 1.08 0.007 43. BD ( 2) C 37 - O 54 /293. RY*( 1) H 29 0.15 1.12 0.012 43. BD ( 2) C 37 - O 54 /470. BD*( 2) C 19 - O 36 0.06 0.55 0.005 43. BD ( 2) C 37 - O 54 /473. BD*( 1) C 20 - H 29 0.48 1.04 0.020 43. BD ( 2) C 37 - O 54 /475. BD*( 1) C 21 - H 27 0.14 1.04 0.011 99. LP ( 1) O 54 /285. RY*( 1) H 27 0.08 1.37 0.010 99. LP ( 1) O 54 /293. RY*( 1) H 29 0.13 1.41 0.012 99. LP ( 1) O 54 /473. BD*( 1) C 20 - H 29 2.26 1.32 0.049 99. LP ( 1) O 54 /475. BD*( 1) C 21 - H 27 0.78 1.33 0.029 100. LP ( 2) O 54 /475. BD*( 1) C 21 - H 27 1.34 0.90 0.032 487. BD*( 1) C 37 - O 53 /285. RY*( 1) H 27 0.06 0.16 0.012 487. BD*( 1) C 37 - O 53 /297. RY*( 1) H 30 0.40 0.01 0.009 487. BD*( 1) C 37 - O 53 /474. BD*( 1) C 21 - C 23 0.10 0.03 0.006 489. BD*( 2) C 37 - O 54 /293. RY*( 1) H 29 0.05 0.56 0.015 489. BD*( 2) C 37 - O 54 /473. BD*( 1) C 20 - H 29 0.10 0.48 0.018 within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.65 1.87 0.031 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 0.95 1.60 0.035 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.47 2.05 0.049 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.07 1.43 0.035 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.73 1.19 0.026 40. BD ( 1) C 37 - C 38 /492. BD*( 1) C 38 - H 47 0.51 1.30 0.023 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.66 1.08 0.024 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.25 1.29 0.036 41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.73 2.14 0.035 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.79 1.82 0.034 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.52 2.68 0.033 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.93 1.58 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.58 1.58 0.027 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.68 1.83 0.050 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.94 1.66 0.036 42. BD ( 1) C 37 - O 54 /490. BD*( 1) C 38 - C 40 0.69 1.63 0.030 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.31 1.52 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.60 0.56 0.017 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.62 0.92 0.034 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.75 1.03 0.038 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.95 1.65 0.036 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.61 1.72 0.029 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.51 1.16 0.022 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 2.26 1.38 0.050 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 2.41 0.77 0.040 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.62 1.25 0.025 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.77 1.25 0.028 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.61 1.15 0.024 44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.15 1.24 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.77 1.23 0.028 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 7.32 1.03 0.079 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.89 1.27 0.030 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.60 1.05 0.047 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.71 1.14 0.025 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.70 1.56 0.030 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 1.97 1.27 0.045 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 8.39 0.67 0.070 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.87 1.05 0.027 46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.62 1.13 0.024 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.54 1.14 0.038 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.04 1.75 0.038 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.77 2.15 0.037 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.61 1.16 0.024 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.55 1.28 0.024 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.83 1.18 0.028 47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.52 1.26 0.023 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.19 1.27 0.047 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.77 1.58 0.031 48. BD ( 1) C 39 - H 45 /491. BD*( 1) C 38 - H 43 0.50 1.17 0.022 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.61 0.94 0.021 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.31 1.16 0.055 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 3.89 1.05 0.058 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 4.03 1.07 0.059 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.07 2.15 0.043 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 1.22 2.50 0.049 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.36 1.60 0.066 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.43 1.44 0.041 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.42 1.53 0.042 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.18 1.67 0.040 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.59 1.14 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.28 1.26 0.036 51. BD ( 1) C 40 - C 42 /492. BD*( 1) C 38 - H 47 0.54 1.26 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.54 1.25 0.023 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.74 1.16 0.026 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 2.03 1.24 0.045 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.68 1.25 0.026 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.80 1.06 0.049 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 4.00 1.12 0.060 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.80 1.57 0.032 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.64 1.67 0.029 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.79 1.05 0.026 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.66 1.14 0.025 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 1.88 1.14 0.041 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.03 1.05 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.96 1.82 0.037 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.45 1.67 0.044 54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.68 1.16 0.025 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 1.99 1.26 0.045 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.81 1.03 0.026 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.72 1.16 0.026 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.88 1.25 0.043 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.60 1.23 0.024 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.50 1.24 0.022 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.58 1.25 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.48 0.92 0.069 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.54 1.13 0.057 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.71 1.68 0.031 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.37 1.14 0.055 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.68 1.05 0.063 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 5.15 1.03 0.065 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.56 1.05 0.062 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.60 1.55 0.027 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.65 0.66 0.019 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.11 1.12 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 3.86 1.11 0.059 77. CR ( 1) C 37 /345. RY*( 2) C 38 0.91 11.16 0.090 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.46 10.65 0.112 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.66 10.83 0.076 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.72 11.43 0.081 78. CR ( 1) C 38 /405. RY*( 1) H 47 0.70 10.82 0.078 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.51 10.87 0.067 79. CR ( 1) C 39 /373. RY*( 3) C 41 0.82 11.31 0.086 79. CR ( 1) C 39 /397. RY*( 1) H 45 0.60 10.84 0.072 79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.07 10.69 0.098 79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.31 10.58 0.106 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.76 11.48 0.084 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.83 11.05 0.085 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.95 11.03 0.091 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.55 11.05 0.070 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.73 11.16 0.080 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.77 11.45 0.084 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.58 20.35 0.205 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.59 20.60 0.098 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.11 19.91 0.133 84. CR ( 1) O 54 /335. RY*( 1) C 37 6.68 19.65 0.325 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.66 19.47 0.103 97. LP ( 1) O 53 /336. RY*( 2) C 37 3.26 1.88 0.070 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.51 2.13 0.030 97. LP ( 1) O 53 /354. RY*( 2) C 39 2.22 1.43 0.051 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.78 1.11 0.083 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.23 1.32 0.059 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.71 1.10 0.025 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.36 1.19 0.048 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.08 1.19 0.045 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.12 1.93 0.073 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.70 1.76 0.033 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.86 1.95 0.039 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 62.73 0.48 0.155 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.32 0.86 0.069 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 3.42 0.95 0.053 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.70 0.93 0.024 99. LP ( 1) O 54 /335. RY*( 1) C 37 17.38 1.41 0.140 99. LP ( 1) O 54 /336. RY*( 2) C 37 0.85 2.01 0.037 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.56 1.24 0.051 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.22 1.21 0.035 100. LP ( 2) O 54 /336. RY*( 2) C 37 3.81 1.58 0.072 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.28 1.83 0.060 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 20.70 0.81 0.118 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 39.43 0.78 0.158 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.82 0.67 0.022 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.82 0.80 0.143 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.63 1.05 0.101 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.96 0.98 0.121 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.60 1.58 0.122 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.96 1.99 0.174 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 4.10 0.03 0.035 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.07 0.12 0.043 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.75 0.11 0.033 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.68 1.46 0.134 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.76 1.28 0.086 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.24 1.17 0.105 489. BD*( 2) C 37 - O 54 /488. BD*( 1) C 37 - O 54 0.67 0.60 0.053 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.10 0.36 0.053 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.84 0.47 0.053 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98313 -0.75781 463(v),173(v),164(v),449(g) 459(g),155(v),111(r),138(v) 452(v),405(r),492(r) 2. BD ( 1) C 1 - O 7 1.99229 -1.03221 111(v),459(v),453(v),195(r) 3. BD ( 1) C 1 - O 8 1.99408 -1.19791 452(v),101(g),447(g),458(v) 397(r) 4. BD ( 2) C 1 - O 8 1.98975 -0.48091 458(v),460(v),450(g),492(r) 405(r),489(r) 5. BD ( 1) C 2 - C 3 1.98410 -0.75394 466(v),146(v),194(v),456(g) 453(g),129(r),458(v),156(v) 137(v) 6. BD ( 1) C 2 - O 7 1.98074 -0.90469 449(v),465(v),456(v),106(v) 457(v),102(v),195(v) 7. BD ( 1) C 2 - C 13 1.98015 -0.72410 455(v),448(v),119(v),451(g) 454(g),155(v),457(v) 8. BD ( 1) C 2 - H 18 1.96179 -0.60626 457(v),464(v),456(v),195(v) 453(g),452(g),194(v),448(v) 470(r),329(r),327(r) 9. BD ( 1) C 3 - O 5 1.99198 -1.01595 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99459 -1.18863 458(v),119(g),451(g) 11. BD ( 2) C 3 - O 6 1.98929 -0.47835 452(v),454(v),457(g) 12. BD ( 1) C 4 - O 5 1.98084 -0.90516 456(v),449(v),462(v),450(v) 124(v),120(v),174(v) 13. BD ( 1) C 4 - C 9 1.97996 -0.72343 448(v),455(v),101(v),447(g) 137(v),460(g),215(v),450(v) 14. BD ( 1) C 4 - H 17 1.95982 -0.60342 450(v),461(v),449(v),459(g) 174(v),104(v) 15. BD ( 1) C 9 - H 10 1.98783 -0.58337 460(v),458(v) 16. BD ( 1) C 9 - H 11 1.97932 -0.58315 458(v) 17. BD ( 1) C 9 - H 12 1.98458 -0.58320 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98746 -0.58273 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.97862 -0.58228 452(v) 20. BD ( 1) C 13 - H 16 1.98513 -0.58426 451(v),452(v) 59. CR ( 1) C 1 1.99925 -10.32458 452(v),129(v) 60. CR ( 1) C 2 1.99897 -10.25617 452(g),196(v),448(v),120(v) 219(v) 61. CR ( 1) C 3 1.99925 -10.31695 458(v),111(v) 62. CR ( 1) C 4 1.99896 -10.25473 458(g),175(v),455(v),215(v) 102(v),449(v) 63. CR ( 1) O 5 1.99972 -19.10686 120(v),128(v) 64. CR ( 1) O 6 1.99977 -18.99284 119(v),451(v) 65. CR ( 1) O 7 1.99972 -19.11247 102(v),110(v) 66. CR ( 1) O 8 1.99975 -19.00996 101(v),447(v) 67. CR ( 1) C 9 1.99934 -10.17286 129(v) 68. CR ( 1) C 13 1.99934 -10.17277 111(v),207(v) 85. LP ( 1) O 5 1.95806 -0.64510 451(v),128(v),447(v),456(v) 120(v),459(v),123(v),462(r) 460(v),122(v) 86. LP ( 2) O 5 1.80460 -0.39713 457(v),460(v),447(v),121(v) 126(v) 87. LP ( 1) O 6 1.97596 -0.76145 119(v),451(v),455(v) 88. LP ( 2) O 6 1.84206 -0.32916 455(v),451(v),120(v),122(v) 151(g),452(r),458(r) 89. LP ( 1) O 7 1.95765 -0.64972 447(v),102(v),449(v),110(v) 451(v),105(v),453(v),465(r) 90. LP ( 2) O 7 1.79467 -0.40215 450(v),454(v),451(v),103(v) 108(v) 91. LP ( 1) O 8 1.97007 -0.77103 101(v),447(v),494(r),448(v) 492(r),493(r),397(r),405(r) 92. LP ( 2) O 8 1.85083 -0.34349 448(v),447(v),102(v),104(v) 492(r),458(r),452(r),169(g) 106(v) 101. RY*( 1) C 1 0.01975 0.64362 102. RY*( 2) C 1 0.01213 1.32220 103. RY*( 3) C 1 0.00696 1.56726 104. RY*( 4) C 1 0.00400 1.38533 105. RY*( 5) C 1 0.00349 0.99017 106. RY*( 6) C 1 0.00275 1.29690 107. RY*( 7) C 1 0.00103 1.50707 108. RY*( 8) C 1 0.00039 1.45521 109. RY*( 9) C 1 0.00004 1.87167 110. RY*( 1) C 2 0.00396 0.95605 111. RY*( 2) C 2 0.00278 0.84912 112. RY*( 3) C 2 0.00189 1.58234 113. RY*( 4) C 2 0.00158 1.14047 114. RY*( 5) C 2 0.00120 1.65470 115. RY*( 6) C 2 0.00080 1.65963 116. RY*( 7) C 2 0.00056 1.71922 117. RY*( 8) C 2 0.00020 1.73304 118. RY*( 9) C 2 0.00018 1.73871 119. RY*( 1) C 3 0.02019 0.62975 120. RY*( 2) C 3 0.01206 1.40429 121. RY*( 3) C 3 0.00672 1.56067 122. RY*( 4) C 3 0.00392 1.34442 123. RY*( 5) C 3 0.00328 0.98805 124. RY*( 6) C 3 0.00251 1.34270 125. RY*( 7) C 3 0.00084 1.44906 126. RY*( 8) C 3 0.00022 1.36946 127. RY*( 9) C 3 0.00004 1.86170 128. RY*( 1) C 4 0.00408 0.91210 129. RY*( 2) C 4 0.00297 0.91429 130. RY*( 3) C 4 0.00194 1.57018 131. RY*( 4) C 4 0.00162 1.22921 132. RY*( 5) C 4 0.00126 1.62326 133. RY*( 6) C 4 0.00079 1.64408 134. RY*( 7) C 4 0.00056 1.70746 135. RY*( 8) C 4 0.00018 1.62552 136. RY*( 9) C 4 0.00018 1.85962 137. RY*( 1) O 5 0.00273 1.34498 138. RY*( 2) O 5 0.00246 1.44204 139. RY*( 3) O 5 0.00122 2.00391 140. RY*( 4) O 5 0.00067 1.92142 141. RY*( 5) O 5 0.00015 2.83371 142. RY*( 6) O 5 0.00005 2.84875 143. RY*( 7) O 5 0.00004 3.00672 144. RY*( 8) O 5 0.00001 2.85641 145. RY*( 9) O 5 0.00001 2.80058 146. RY*( 1) O 6 0.00198 1.28575 147. RY*( 2) O 6 0.00064 1.20791 148. RY*( 3) O 6 0.00042 2.16093 149. RY*( 4) O 6 0.00014 1.17883 150. RY*( 5) O 6 0.00004 3.22896 151. RY*( 6) O 6 0.00001 3.08472 152. RY*( 7) O 6 0.00001 2.72839 153. RY*( 8) O 6 0.00000 2.86695 154. RY*( 9) O 6 0.00000 2.95729 155. RY*( 1) O 7 0.00279 1.32291 156. RY*( 2) O 7 0.00251 1.45729 157. RY*( 3) O 7 0.00114 1.96563 158. RY*( 4) O 7 0.00069 1.96471 159. RY*( 5) O 7 0.00016 2.82090 160. RY*( 6) O 7 0.00006 2.84090 161. RY*( 7) O 7 0.00004 3.01982 162. RY*( 8) O 7 0.00002 2.82342 163. RY*( 9) O 7 0.00001 2.81956 164. RY*( 1) O 8 0.00200 1.29869 165. RY*( 2) O 8 0.00070 1.21493 166. RY*( 3) O 8 0.00045 2.21494 167. RY*( 4) O 8 0.00024 1.26206 168. RY*( 5) O 8 0.00005 3.34687 169. RY*( 6) O 8 0.00001 3.05827 170. RY*( 7) O 8 0.00001 2.75414 171. RY*( 8) O 8 0.00000 2.88280 172. RY*( 9) O 8 0.00000 2.86534 173. RY*( 1) C 9 0.00424 0.78631 174. RY*( 2) C 9 0.00297 0.72904 175. RY*( 3) C 9 0.00064 0.84588 176. RY*( 4) C 9 0.00014 1.26452 177. RY*( 5) C 9 0.00012 1.87277 178. RY*( 6) C 9 0.00006 1.75783 179. RY*( 7) C 9 0.00001 1.82279 180. RY*( 8) C 9 0.00001 1.88515 181. RY*( 9) C 9 0.00001 1.78578 182. RY*( 1) H 10 0.00235 0.49664 183. RY*( 2) H 10 0.00020 1.80534 184. RY*( 3) H 10 0.00013 1.83237 185. RY*( 4) H 10 0.00004 2.18390 186. RY*( 1) H 11 0.00169 0.53450 187. RY*( 2) H 11 0.00022 1.79525 188. RY*( 3) H 11 0.00015 1.75122 189. RY*( 4) H 11 0.00005 2.22824 190. RY*( 1) H 12 0.00154 0.52825 191. RY*( 2) H 12 0.00020 1.79561 192. RY*( 3) H 12 0.00015 1.79961 193. RY*( 4) H 12 0.00004 2.17827 194. RY*( 1) C 13 0.00441 0.78772 195. RY*( 2) C 13 0.00290 0.72527 196. RY*( 3) C 13 0.00064 0.86079 197. RY*( 4) C 13 0.00014 1.24128 198. RY*( 5) C 13 0.00011 1.85939 199. RY*( 6) C 13 0.00007 1.78223 200. RY*( 7) C 13 0.00001 1.83863 201. RY*( 8) C 13 0.00001 1.85340 202. RY*( 9) C 13 0.00001 1.78737 203. RY*( 1) H 14 0.00227 0.50028 204. RY*( 2) H 14 0.00020 1.80638 205. RY*( 3) H 14 0.00013 1.83049 206. RY*( 4) H 14 0.00004 2.18147 207. RY*( 1) H 15 0.00153 0.54145 208. RY*( 2) H 15 0.00022 1.79552 209. RY*( 3) H 15 0.00016 1.74489 210. RY*( 4) H 15 0.00004 2.21317 211. RY*( 1) H 16 0.00161 0.52256 212. RY*( 2) H 16 0.00020 1.79317 213. RY*( 3) H 16 0.00015 1.79427 214. RY*( 4) H 16 0.00004 2.18021 215. RY*( 1) H 17 0.00763 0.59479 216. RY*( 2) H 17 0.00019 1.85861 217. RY*( 3) H 17 0.00011 2.20741 218. RY*( 4) H 17 0.00006 2.04730 219. RY*( 1) H 18 0.00417 0.58009 220. RY*( 2) H 18 0.00018 1.87926 221. RY*( 3) H 18 0.00011 2.07005 222. RY*( 4) H 18 0.00004 2.13416 447. BD*( 1) C 1 - C 4 0.07969 0.45503 448. BD*( 1) C 1 - O 7 0.09359 0.45589 449. BD*( 1) C 1 - O 8 0.01930 0.69447 450. BD*( 2) C 1 - O 8 0.20991 0.07893 103(g),458(v),165(g),460(v) 108(g) 451. BD*( 1) C 2 - C 3 0.08316 0.45227 452. BD*( 1) C 2 - O 7 0.04498 0.31485 453. BD*( 1) C 2 - C 13 0.01068 0.48862 454. BD*( 1) C 2 - H 18 0.02855 0.56317 455. BD*( 1) C 3 - O 5 0.10074 0.45025 451(g),447(v),453(v),458(g) 120(g),452(v),142(g),459(v) 125(g),122(g) 456. BD*( 1) C 3 - O 6 0.01854 0.71119 457. BD*( 2) C 3 - O 6 0.19417 0.09667 452(v),121(g),147(g),456(g) 454(v),126(g) 458. BD*( 1) C 4 - O 5 0.04335 0.32408 459. BD*( 1) C 4 - C 9 0.01113 0.48910 460. BD*( 1) C 4 - H 17 0.03208 0.56493 461. BD*( 1) C 9 - H 10 0.00749 0.54939 462. BD*( 1) C 9 - H 11 0.00430 0.55577 463. BD*( 1) C 9 - H 12 0.00584 0.55453 464. BD*( 1) C 13 - H 14 0.00744 0.55013 465. BD*( 1) C 13 - H 15 0.00426 0.55681 466. BD*( 1) C 13 - H 16 0.00602 0.55326 ------------------------------- Total Lewis 74.81343 ( 98.4265%) Valence non-Lewis 1.00521 ( 1.3225%) Rydberg non-Lewis 0.19082 ( 0.2510%) ------------------------------- Total unit 1 76.00946 (100.0000%) Charge unit 1 -0.00946 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98594 -0.73958 326(v),479(v),469(g),251(v) 471(g),477(v),241(r),317(v) 473(g),215(r),460(r) 22. BD ( 1) C 19 - O 35 1.99305 -1.01693 472(v),241(v),242(v),476(v) 245(v),215(r) 23. BD ( 1) C 19 - O 36 1.99427 -1.18033 477(v),223(g),467(g),471(v) 219(r) 24. BD ( 2) C 19 - O 36 1.99021 -0.46988 473(v),471(v),470(g),454(r) 219(r),450(r) 25. BD ( 1) C 20 - C 22 1.97464 -0.67923 470(v),469(v),484(v),473(g) 227(v),472(g),268(v),478(g) 467(g) 26. BD ( 1) C 20 - H 25 1.97485 -0.57752 468(v),478(v),469(v),223(v) 480(v) 27. BD ( 1) C 20 - H 29 1.96021 -0.57761 470(v),469(v),480(v),478(v) 227(v),250(v),479(v),489(r) 441(r) 28. BD ( 1) C 21 - C 23 1.98714 -0.70663 484(v),268(v),481(g),468(v) 317(v),476(g),483(g) 29. BD ( 1) C 21 - H 27 1.98519 -0.60038 483(v),259(v),477(g),335(r) 336(r) 30. BD ( 1) C 21 - H 30 1.98210 -0.59489 481(v),468(v) 31. BD ( 1) C 21 - O 35 1.98802 -0.89938 469(v),482(v),228(v),224(v) 32. BD ( 1) C 22 - C 24 1.98495 -0.68836 483(v),233(v),472(v),259(v) 481(g),484(g),473(v),471(g) 480(g) 33. BD ( 1) C 22 - H 26 1.98128 -0.57504 485(v),467(v) 34. BD ( 1) C 22 - H 31 1.97895 -0.57289 481(v),473(v),467(v),232(v) 472(v),269(v) 35. BD ( 1) C 23 - C 24 1.98216 -0.68689 476(v),480(v),250(v),241(v) 477(v),478(g),474(g),482(g) 484(g) 36. BD ( 1) C 23 - H 28 1.97243 -0.57574 477(v),485(v),243(v) 37. BD ( 1) C 23 - H 32 1.97983 -0.57581 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97719 -0.57280 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97728 -0.57165 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99927 -10.31655 477(v),233(v) 70. CR ( 1) C 20 1.99916 -10.17771 224(v),293(v),223(v),469(v) 71. CR ( 1) C 21 1.99913 -10.23512 477(g),468(v),261(v),285(v) 72. CR ( 1) C 22 1.99929 -10.18067 270(v),235(v) 73. CR ( 1) C 23 1.99926 -10.17475 244(v),270(v) 74. CR ( 1) C 24 1.99927 -10.17377 262(v),252(v) 75. CR ( 1) O 35 1.99972 -19.10120 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99974 -18.99804 223(v),467(v) 93. LP ( 1) O 35 1.95861 -0.62514 467(v),224(v),469(v),475(v) 242(v),476(v),474(v),226(v) 460(r) 94. LP ( 2) O 35 1.79372 -0.38679 470(v),474(v),475(v),225(v) 243(v),230(v),482(r) 95. LP ( 1) O 36 1.96511 -0.76011 223(v),454(r),467(v),468(v) 224(v),460(r),219(r),215(r) 453(r),117(r) 96. LP ( 2) O 36 1.86064 -0.33593 468(v),467(v),224(v),226(v) 460(r),477(r),331(g),459(r) 223. RY*( 1) C 19 0.01972 0.66027 224. RY*( 2) C 19 0.01270 1.22994 225. RY*( 3) C 19 0.00673 1.55060 226. RY*( 4) C 19 0.00359 1.55593 227. RY*( 5) C 19 0.00307 0.95753 228. RY*( 6) C 19 0.00249 1.65353 229. RY*( 7) C 19 0.00113 1.40596 230. RY*( 8) C 19 0.00034 1.34176 231. RY*( 9) C 19 0.00005 1.91527 232. RY*( 1) C 20 0.00328 0.99136 233. RY*( 2) C 20 0.00254 0.85241 234. RY*( 3) C 20 0.00105 1.14205 235. RY*( 4) C 20 0.00060 1.27436 236. RY*( 5) C 20 0.00030 1.63923 237. RY*( 6) C 20 0.00012 1.88055 238. RY*( 7) C 20 0.00007 1.85711 239. RY*( 8) C 20 0.00005 1.74006 240. RY*( 9) C 20 0.00004 1.91774 241. RY*( 1) C 21 0.00408 1.11901 242. RY*( 2) C 21 0.00347 0.79578 243. RY*( 3) C 21 0.00195 1.09941 244. RY*( 4) C 21 0.00164 1.24992 245. RY*( 5) C 21 0.00089 1.66076 246. RY*( 6) C 21 0.00037 1.83673 247. RY*( 7) C 21 0.00025 1.81157 248. RY*( 8) C 21 0.00008 1.54622 249. RY*( 9) C 21 0.00003 1.87358 250. RY*( 1) C 22 0.00506 0.98533 251. RY*( 2) C 22 0.00237 0.85744 252. RY*( 3) C 22 0.00113 0.99971 253. RY*( 4) C 22 0.00064 1.50028 254. RY*( 5) C 22 0.00041 1.63437 255. RY*( 6) C 22 0.00014 1.73918 256. RY*( 7) C 22 0.00002 1.84204 257. RY*( 8) C 22 0.00002 1.89445 258. RY*( 9) C 22 0.00001 1.64667 259. RY*( 1) C 23 0.00444 0.98230 260. RY*( 2) C 23 0.00202 0.84353 261. RY*( 3) C 23 0.00115 1.12563 262. RY*( 4) C 23 0.00086 1.22386 263. RY*( 5) C 23 0.00029 1.64418 264. RY*( 6) C 23 0.00011 1.86083 265. RY*( 7) C 23 0.00008 1.75662 266. RY*( 8) C 23 0.00001 1.77502 267. RY*( 9) C 23 0.00002 1.85508 268. RY*( 1) C 24 0.00441 1.04382 269. RY*( 2) C 24 0.00175 1.09794 270. RY*( 3) C 24 0.00100 0.86932 271. RY*( 4) C 24 0.00056 1.49250 272. RY*( 5) C 24 0.00031 1.53886 273. RY*( 6) C 24 0.00017 1.79854 274. RY*( 7) C 24 0.00005 1.90143 275. RY*( 8) C 24 0.00002 1.73874 276. RY*( 9) C 24 0.00002 1.69008 277. RY*( 1) H 25 0.00230 0.49080 278. RY*( 2) H 25 0.00019 1.82253 279. RY*( 3) H 25 0.00012 1.85795 280. RY*( 4) H 25 0.00004 2.22893 281. RY*( 1) H 26 0.00226 0.50630 282. RY*( 2) H 26 0.00017 1.87690 283. RY*( 3) H 26 0.00014 1.78803 284. RY*( 4) H 26 0.00004 2.23955 285. RY*( 1) H 27 0.00566 0.61278 286. RY*( 2) H 27 0.00022 1.84749 287. RY*( 3) H 27 0.00018 2.01649 288. RY*( 4) H 27 0.00003 2.10845 289. RY*( 1) H 28 0.00211 0.50787 290. RY*( 2) H 28 0.00019 1.88900 291. RY*( 3) H 28 0.00015 1.77524 292. RY*( 4) H 28 0.00003 2.22529 293. RY*( 1) H 29 0.00244 0.65347 294. RY*( 2) H 29 0.00020 1.88716 295. RY*( 3) H 29 0.00018 1.86005 296. RY*( 4) H 29 0.00006 2.23763 297. RY*( 1) H 30 0.00158 0.46558 298. RY*( 2) H 30 0.00020 1.87816 299. RY*( 3) H 30 0.00010 1.86525 300. RY*( 4) H 30 0.00003 2.14944 301. RY*( 1) H 31 0.00193 0.50392 302. RY*( 2) H 31 0.00020 1.85120 303. RY*( 3) H 31 0.00014 1.80047 304. RY*( 4) H 31 0.00004 2.23392 305. RY*( 1) H 32 0.00249 0.49017 306. RY*( 2) H 32 0.00019 1.87297 307. RY*( 3) H 32 0.00012 1.78562 308. RY*( 4) H 32 0.00004 2.23464 309. RY*( 1) H 33 0.00191 0.48815 310. RY*( 2) H 33 0.00019 1.84133 311. RY*( 3) H 33 0.00013 1.80793 312. RY*( 4) H 33 0.00004 2.24528 313. RY*( 1) H 34 0.00243 0.53588 314. RY*( 2) H 34 0.00019 1.84309 315. RY*( 3) H 34 0.00012 1.78093 316. RY*( 4) H 34 0.00004 2.25981 317. RY*( 1) O 35 0.00228 1.44616 318. RY*( 2) O 35 0.00197 1.35476 319. RY*( 3) O 35 0.00118 2.04465 320. RY*( 4) O 35 0.00033 2.33155 321. RY*( 5) O 35 0.00017 2.80275 322. RY*( 6) O 35 0.00009 2.40636 323. RY*( 7) O 35 0.00001 2.81382 324. RY*( 8) O 35 0.00002 2.97881 325. RY*( 9) O 35 0.00002 2.87721 326. RY*( 1) O 36 0.00210 1.30975 327. RY*( 2) O 36 0.00072 1.26387 328. RY*( 3) O 36 0.00034 2.16812 329. RY*( 4) O 36 0.00028 1.36101 330. RY*( 5) O 36 0.00006 3.27962 331. RY*( 6) O 36 0.00001 3.03196 332. RY*( 7) O 36 0.00001 2.79753 333. RY*( 8) O 36 0.00000 2.94654 334. RY*( 9) O 36 0.00001 2.82327 467. BD*( 1) C 19 - C 20 0.05939 0.48253 468. BD*( 1) C 19 - O 35 0.09699 0.45531 469. BD*( 1) C 19 - O 36 0.02215 0.68879 470. BD*( 2) C 19 - O 36 0.21781 0.08616 225(g),327(g),471(v),473(v) 230(g),469(g),454(r),219(r) 471. BD*( 1) C 20 - C 22 0.01635 0.45168 472. BD*( 1) C 20 - H 25 0.00912 0.56708 473. BD*( 1) C 20 - H 29 0.01562 0.56792 474. BD*( 1) C 21 - C 23 0.02209 0.47749 475. BD*( 1) C 21 - H 27 0.02347 0.57028 476. BD*( 1) C 21 - H 30 0.01174 0.57391 477. BD*( 1) C 21 - O 35 0.03064 0.33735 478. BD*( 1) C 22 - C 24 0.01520 0.47426 479. BD*( 1) C 22 - H 26 0.01363 0.55228 480. BD*( 1) C 22 - H 31 0.01054 0.55953 481. BD*( 1) C 23 - C 24 0.01685 0.47421 482. BD*( 1) C 23 - H 28 0.01302 0.54423 483. BD*( 1) C 23 - H 32 0.01327 0.55441 484. BD*( 1) C 24 - H 33 0.01118 0.56090 485. BD*( 1) C 24 - H 34 0.01598 0.54953 ------------------------------- Total Lewis 61.22259 ( 98.7561%) Valence non-Lewis 0.63503 ( 1.0244%) Rydberg non-Lewis 0.13609 ( 0.2195%) ------------------------------- Total unit 2 61.99371 (100.0000%) Charge unit 2 0.00629 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98646 -0.73701 438(v),498(v),488(g),363(v) 490(g),496(v),353(r),492(g) 285(r) 41. BD ( 1) C 37 - O 53 1.99302 -1.00959 491(v),354(v),353(v),495(v) 357(v) 42. BD ( 1) C 37 - O 54 1.99444 -1.17901 496(v),335(g),486(g),490(v) 293(r) 43. BD ( 2) C 37 - O 54 1.98993 -0.46708 492(v),490(v),489(g),473(r) 293(r),475(r),470(r),285(r) 44. BD ( 1) C 38 - C 40 1.97487 -0.67933 489(v),488(v),503(v),339(v) 492(g),491(g),380(v),497(g) 486(g) 45. BD ( 1) C 38 - H 43 1.97489 -0.57645 487(v),497(v),488(v),335(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96154 -0.57782 489(v),488(v),499(v),497(v) 362(v),498(v) 47. BD ( 1) C 39 - C 41 1.98743 -0.70742 503(v),380(v),500(g),429(v) 487(v),495(g),502(g) 48. BD ( 1) C 39 - H 45 1.98566 -0.60346 502(v),371(v),496(g),167(r) 49. BD ( 1) C 39 - H 48 1.98230 -0.59792 487(v),500(v) 50. BD ( 1) C 39 - O 53 1.98829 -0.90198 488(v),501(v),340(v),336(v) 51. BD ( 1) C 40 - C 42 1.98490 -0.68864 502(v),345(v),491(v),371(v) 500(g),503(g),490(g),499(g) 492(v) 52. BD ( 1) C 40 - H 44 1.98119 -0.57532 504(v),486(v) 53. BD ( 1) C 40 - H 49 1.97889 -0.57280 500(v),492(v),486(v),344(v) 491(v),381(v) 54. BD ( 1) C 41 - C 42 1.98218 -0.68787 495(v),499(v),362(v),353(v) 496(v),497(g),493(g),501(g) 503(g) 55. BD ( 1) C 41 - H 46 1.97300 -0.57726 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97977 -0.57682 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97708 -0.57317 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97718 -0.57179 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.31341 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99916 -10.17710 336(v),405(v),335(v),488(v) 79. CR ( 1) C 39 1.99915 -10.23797 496(g),487(v),373(v),397(v) 80. CR ( 1) C 40 1.99929 -10.18064 382(v),347(v) 81. CR ( 1) C 41 1.99926 -10.17594 356(v),382(v) 82. CR ( 1) C 42 1.99927 -10.17410 374(v),364(v) 83. CR ( 1) O 53 1.99972 -19.09903 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99974 -18.99196 335(v),486(v) 97. LP ( 1) O 53 1.95919 -0.62363 486(v),336(v),488(v),494(v) 354(v),495(v),493(v),338(v) 98. LP ( 2) O 53 1.79867 -0.38524 489(v),493(v),494(v),337(v) 355(v),342(v),501(r) 99. LP ( 1) O 54 1.96650 -0.75527 335(v),486(v),473(r),487(v) 336(v),475(r),293(r),285(r) 100. LP ( 2) O 54 1.85825 -0.32995 487(v),486(v),336(v),338(v) 475(r),496(r) 335. RY*( 1) C 37 0.02004 0.65562 336. RY*( 2) C 37 0.01269 1.25297 337. RY*( 3) C 37 0.00659 1.54729 338. RY*( 4) C 37 0.00373 1.50257 339. RY*( 5) C 37 0.00324 0.97481 340. RY*( 6) C 37 0.00252 1.59497 341. RY*( 7) C 37 0.00109 1.42890 342. RY*( 8) C 37 0.00040 1.37273 343. RY*( 9) C 37 0.00005 1.92566 344. RY*( 1) C 38 0.00330 0.99792 345. RY*( 2) C 38 0.00257 0.84384 346. RY*( 3) C 38 0.00103 1.09013 347. RY*( 4) C 38 0.00064 1.29465 348. RY*( 5) C 38 0.00030 1.66605 349. RY*( 6) C 38 0.00012 1.88945 350. RY*( 7) C 38 0.00008 1.87019 351. RY*( 8) C 38 0.00005 1.67148 352. RY*( 9) C 38 0.00004 1.97909 353. RY*( 1) C 39 0.00400 1.13073 354. RY*( 2) C 39 0.00350 0.80738 355. RY*( 3) C 39 0.00185 1.56337 356. RY*( 4) C 39 0.00123 0.85722 357. RY*( 5) C 39 0.00093 1.67193 358. RY*( 6) C 39 0.00031 1.72953 359. RY*( 7) C 39 0.00024 1.81760 360. RY*( 8) C 39 0.00005 1.47351 361. RY*( 9) C 39 0.00002 1.88194 362. RY*( 1) C 40 0.00505 0.98225 363. RY*( 2) C 40 0.00236 0.86103 364. RY*( 3) C 40 0.00113 0.98307 365. RY*( 4) C 40 0.00066 1.50880 366. RY*( 5) C 40 0.00040 1.63476 367. RY*( 6) C 40 0.00014 1.74361 368. RY*( 7) C 40 0.00003 1.74383 369. RY*( 8) C 40 0.00002 1.78150 370. RY*( 9) C 40 0.00001 1.85188 371. RY*( 1) C 41 0.00448 0.97932 372. RY*( 2) C 41 0.00201 0.84432 373. RY*( 3) C 41 0.00115 1.07185 374. RY*( 4) C 41 0.00088 1.28057 375. RY*( 5) C 41 0.00030 1.64282 376. RY*( 6) C 41 0.00011 1.85447 377. RY*( 7) C 41 0.00008 1.74599 378. RY*( 8) C 41 0.00002 1.80057 379. RY*( 9) C 41 0.00001 1.83151 380. RY*( 1) C 42 0.00446 1.04196 381. RY*( 2) C 42 0.00175 1.09849 382. RY*( 3) C 42 0.00099 0.87146 383. RY*( 4) C 42 0.00056 1.48751 384. RY*( 5) C 42 0.00032 1.53882 385. RY*( 6) C 42 0.00017 1.79712 386. RY*( 7) C 42 0.00005 1.90539 387. RY*( 8) C 42 0.00002 1.79619 388. RY*( 9) C 42 0.00002 1.62675 389. RY*( 1) H 43 0.00231 0.48969 390. RY*( 2) H 43 0.00019 1.82648 391. RY*( 3) H 43 0.00012 1.85706 392. RY*( 4) H 43 0.00004 2.23206 393. RY*( 1) H 44 0.00225 0.50457 394. RY*( 2) H 44 0.00017 1.87588 395. RY*( 3) H 44 0.00014 1.78672 396. RY*( 4) H 44 0.00004 2.23794 397. RY*( 1) H 45 0.00301 0.60628 398. RY*( 2) H 45 0.00021 1.85543 399. RY*( 3) H 45 0.00016 1.94421 400. RY*( 4) H 45 0.00003 2.13875 401. RY*( 1) H 46 0.00215 0.50471 402. RY*( 2) H 46 0.00019 1.88809 403. RY*( 3) H 46 0.00015 1.77332 404. RY*( 4) H 46 0.00004 2.22439 405. RY*( 1) H 47 0.00459 0.64320 406. RY*( 2) H 47 0.00021 1.90580 407. RY*( 3) H 47 0.00018 1.86018 408. RY*( 4) H 47 0.00007 2.24740 409. RY*( 1) H 48 0.00139 0.46002 410. RY*( 2) H 48 0.00021 1.85198 411. RY*( 3) H 48 0.00011 1.83841 412. RY*( 4) H 48 0.00003 2.15214 413. RY*( 1) H 49 0.00196 0.50299 414. RY*( 2) H 49 0.00020 1.84976 415. RY*( 3) H 49 0.00013 1.80066 416. RY*( 4) H 49 0.00004 2.23436 417. RY*( 1) H 50 0.00246 0.48940 418. RY*( 2) H 50 0.00019 1.87092 419. RY*( 3) H 50 0.00012 1.78515 420. RY*( 4) H 50 0.00004 2.23388 421. RY*( 1) H 51 0.00191 0.48768 422. RY*( 2) H 51 0.00019 1.84038 423. RY*( 3) H 51 0.00013 1.80797 424. RY*( 4) H 51 0.00004 2.24445 425. RY*( 1) H 52 0.00245 0.53546 426. RY*( 2) H 52 0.00019 1.84273 427. RY*( 3) H 52 0.00012 1.78156 428. RY*( 4) H 52 0.00004 2.25953 429. RY*( 1) O 53 0.00230 1.44602 430. RY*( 2) O 53 0.00197 1.36685 431. RY*( 3) O 53 0.00119 2.03107 432. RY*( 4) O 53 0.00034 2.29187 433. RY*( 5) O 53 0.00016 2.81144 434. RY*( 6) O 53 0.00009 2.44265 435. RY*( 7) O 53 0.00003 3.03512 436. RY*( 8) O 53 0.00001 2.82790 437. RY*( 9) O 53 0.00001 2.80922 438. RY*( 1) O 54 0.00212 1.30961 439. RY*( 2) O 54 0.00065 1.26108 440. RY*( 3) O 54 0.00035 2.20208 441. RY*( 4) O 54 0.00020 1.30187 442. RY*( 5) O 54 0.00005 3.28905 443. RY*( 6) O 54 0.00001 2.78378 444. RY*( 7) O 54 0.00001 2.93496 445. RY*( 8) O 54 0.00001 2.92234 446. RY*( 9) O 54 0.00000 2.98091 486. BD*( 1) C 37 - C 38 0.06064 0.48163 487. BD*( 1) C 37 - O 53 0.10029 0.45121 490(v),496(g),486(g),336(g) 491(v),434(g),341(g),494(v) 338(g),431(g),297(r),474(r) 285(r) 488. BD*( 1) C 37 - O 54 0.02159 0.69659 489. BD*( 2) C 37 - O 54 0.21034 0.09223 337(g),439(g),490(v),492(v) 342(g),488(g),473(r),293(r) 490. BD*( 1) C 38 - C 40 0.01643 0.45258 491. BD*( 1) C 38 - H 43 0.00911 0.56879 492. BD*( 1) C 38 - H 47 0.01689 0.56656 493. BD*( 1) C 39 - C 41 0.02241 0.47382 494. BD*( 1) C 39 - H 45 0.02106 0.56473 495. BD*( 1) C 39 - H 48 0.01207 0.56812 496. BD*( 1) C 39 - O 53 0.03009 0.34153 497. BD*( 1) C 40 - C 42 0.01535 0.47410 498. BD*( 1) C 40 - H 44 0.01369 0.55140 499. BD*( 1) C 40 - H 49 0.01067 0.55906 500. BD*( 1) C 41 - C 42 0.01682 0.47380 501. BD*( 1) C 41 - H 46 0.01307 0.54292 502. BD*( 1) C 41 - H 50 0.01317 0.55345 503. BD*( 1) C 42 - H 51 0.01118 0.56028 504. BD*( 1) C 42 - H 52 0.01598 0.54961 ------------------------------- Total Lewis 61.23049 ( 98.7639%) Valence non-Lewis 0.63086 ( 1.0176%) Rydberg non-Lewis 0.13547 ( 0.2185%) ------------------------------- Total unit 3 61.99683 (100.0000%) Charge unit 3 0.00317 Leave Link 607 at Wed Oct 23 21:23:52 2024, MaxMem= 104857600 cpu: 36.9 elap: 2.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from unit 1 to unit 2 Zero delocalization from unit 2 to unit 1 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 450 455 457 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 470 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98313 1.98322 0.00009 2. BD ( 1) C 1 O 7 1.99229 1.99229 -0.00000 3. BD ( 1) C 1 O 8 1.99408 1.99408 -0.00000 4. BD ( 2) C 1 O 8 1.98975 1.98979 0.00004 5. BD ( 1) C 2 C 3 1.98410 1.98414 0.00004 6. BD ( 1) C 2 O 7 1.98074 1.98075 0.00001 7. BD ( 1) C 2 C 13 1.98015 1.98021 0.00006 8. BD ( 1) C 2 H 18 1.96179 1.96232 0.00053 9. BD ( 1) C 3 O 5 1.99198 1.99198 -0.00000 10. BD ( 1) C 3 O 6 1.99459 1.99457 -0.00002 11. BD ( 2) C 3 O 6 1.98929 1.98925 -0.00004 12. BD ( 1) C 4 O 5 1.98084 1.98084 0.00000 13. BD ( 1) C 4 C 9 1.97996 1.97996 -0.00001 14. BD ( 1) C 4 H 17 1.95982 1.96001 0.00019 15. BD ( 1) C 9 H 10 1.98783 1.98765 -0.00018 16. BD ( 1) C 9 H 11 1.97932 1.97931 -0.00001 17. BD ( 1) C 9 H 12 1.98458 1.98455 -0.00002 18. BD ( 1) C 13 H 14 1.98746 1.98736 -0.00010 19. BD ( 1) C 13 H 15 1.97862 1.97860 -0.00003 20. BD ( 1) C 13 H 16 1.98513 1.98513 -0.00001 21. BD ( 1) C 19 C 20 1.98594 1.98840 0.00246 22. BD ( 1) C 19 O 35 1.99305 1.99351 0.00045 23. BD ( 1) C 19 O 36 1.99427 1.99484 0.00057 24. BD ( 2) C 19 O 36 1.99021 1.99169 0.00148 25. BD ( 1) C 20 C 22 1.97464 1.97472 0.00008 26. BD ( 1) C 20 H 25 1.97485 1.97485 -0.00000 27. BD ( 1) C 20 H 29 1.96021 1.96061 0.00040 28. BD ( 1) C 21 C 23 1.98714 1.98716 0.00002 29. BD ( 1) C 21 H 27 1.98519 1.98522 0.00003 30. BD ( 1) C 21 H 30 1.98210 1.98220 0.00010 31. BD ( 1) C 21 O 35 1.98802 1.98813 0.00010 32. BD ( 1) C 22 C 24 1.98495 1.98497 0.00002 33. BD ( 1) C 22 H 26 1.98128 1.98133 0.00005 34. BD ( 1) C 22 H 31 1.97895 1.97895 0.00000 35. BD ( 1) C 23 C 24 1.98216 1.98215 -0.00000 36. BD ( 1) C 23 H 28 1.97243 1.97243 -0.00000 37. BD ( 1) C 23 H 32 1.97983 1.97983 -0.00000 38. BD ( 1) C 24 H 33 1.97719 1.97718 -0.00001 39. BD ( 1) C 24 H 34 1.97728 1.97728 0.00000 40. BD ( 1) C 37 C 38 1.98646 1.98646 -0.00000 41. BD ( 1) C 37 O 53 1.99302 1.99302 0.00000 42. BD ( 1) C 37 O 54 1.99444 1.99444 0.00000 43. BD ( 2) C 37 O 54 1.98993 1.98993 -0.00000 44. BD ( 1) C 38 C 40 1.97487 1.97487 -0.00000 45. BD ( 1) C 38 H 43 1.97489 1.97489 0.00000 46. BD ( 1) C 38 H 47 1.96154 1.96154 0.00000 47. BD ( 1) C 39 C 41 1.98743 1.98743 -0.00000 48. BD ( 1) C 39 H 45 1.98566 1.98566 -0.00000 49. BD ( 1) C 39 H 48 1.98230 1.98230 0.00000 50. BD ( 1) C 39 O 53 1.98829 1.98829 0.00000 51. BD ( 1) C 40 C 42 1.98490 1.98490 0.00000 52. BD ( 1) C 40 H 44 1.98119 1.98119 0.00000 53. BD ( 1) C 40 H 49 1.97889 1.97889 0.00000 54. BD ( 1) C 41 C 42 1.98218 1.98218 -0.00000 55. BD ( 1) C 41 H 46 1.97300 1.97300 -0.00000 56. BD ( 1) C 41 H 50 1.97977 1.97977 -0.00000 57. BD ( 1) C 42 H 51 1.97708 1.97708 0.00000 58. BD ( 1) C 42 H 52 1.97718 1.97718 0.00000 59. CR ( 1) C 1 1.99925 1.99925 0.00000 60. CR ( 1) C 2 1.99897 1.99897 0.00000 61. CR ( 1) C 3 1.99925 1.99925 0.00000 62. CR ( 1) C 4 1.99896 1.99896 0.00000 63. CR ( 1) O 5 1.99972 1.99972 0.00000 64. CR ( 1) O 6 1.99977 1.99977 0.00000 65. CR ( 1) O 7 1.99972 1.99972 0.00000 66. CR ( 1) O 8 1.99975 1.99975 0.00000 67. CR ( 1) C 9 1.99934 1.99934 0.00000 68. CR ( 1) C 13 1.99934 1.99935 0.00000 69. CR ( 1) C 19 1.99927 1.99927 0.00001 70. CR ( 1) C 20 1.99916 1.99917 0.00001 71. CR ( 1) C 21 1.99913 1.99913 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 1.99972 1.99972 0.00000 76. CR ( 1) O 36 1.99974 1.99976 0.00002 77. CR ( 1) C 37 1.99927 1.99927 0.00000 78. CR ( 1) C 38 1.99916 1.99916 -0.00000 79. CR ( 1) C 39 1.99915 1.99915 -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 1.99927 1.99927 -0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99974 1.99974 0.00000 85. LP ( 1) O 5 1.95806 1.95804 -0.00001 86. LP ( 2) O 5 1.80460 1.80448 -0.00012 87. LP ( 1) O 6 1.97596 1.97596 -0.00001 88. LP ( 2) O 6 1.84206 1.84201 -0.00005 89. LP ( 1) O 7 1.95765 1.95759 -0.00007 90. LP ( 2) O 7 1.79467 1.79462 -0.00006 91. LP ( 1) O 8 1.97007 1.97003 -0.00005 92. LP ( 2) O 8 1.85083 1.85079 -0.00004 93. LP ( 1) O 35 1.95861 1.96032 0.00171 94. LP ( 2) O 35 1.79372 1.79426 0.00055 95. LP ( 1) O 36 1.96511 1.97606 0.01095 96. LP ( 2) O 36 1.86064 1.86695 0.00630 97. LP ( 1) O 53 1.95919 1.95919 -0.00000 98. LP ( 2) O 53 1.79867 1.79867 -0.00000 99. LP ( 1) O 54 1.96650 1.96650 0.00000 100. LP ( 2) O 54 1.85825 1.85825 0.00000 101. RY*( 1) C 1 0.01975 0.01974 -0.00001 102. RY*( 2) C 1 0.01213 0.01211 -0.00001 103. RY*( 3) C 1 0.00696 0.00696 0.00001 104. RY*( 4) C 1 0.00400 0.00380 -0.00020 105. RY*( 5) C 1 0.00349 0.00342 -0.00008 106. RY*( 6) C 1 0.00275 0.00249 -0.00026 107. RY*( 7) C 1 0.00103 0.00085 -0.00018 108. RY*( 8) C 1 0.00039 0.00032 -0.00007 109. RY*( 9) C 1 0.00004 0.00004 0.00000 110. RY*( 1) C 2 0.00396 0.00382 -0.00013 111. RY*( 2) C 2 0.00278 0.00270 -0.00008 112. RY*( 3) C 2 0.00189 0.00186 -0.00004 113. RY*( 4) C 2 0.00158 0.00153 -0.00005 114. RY*( 5) C 2 0.00120 0.00119 -0.00001 115. RY*( 6) C 2 0.00080 0.00079 -0.00001 116. RY*( 7) C 2 0.00056 0.00056 -0.00000 117. RY*( 8) C 2 0.00020 0.00015 -0.00005 118. RY*( 9) C 2 0.00018 0.00017 -0.00001 119. RY*( 1) C 3 0.02019 0.02018 -0.00001 120. RY*( 2) C 3 0.01206 0.01207 0.00000 121. RY*( 3) C 3 0.00672 0.00671 -0.00001 122. RY*( 4) C 3 0.00392 0.00391 -0.00001 123. RY*( 5) C 3 0.00328 0.00325 -0.00003 124. RY*( 6) C 3 0.00251 0.00248 -0.00003 125. RY*( 7) C 3 0.00084 0.00082 -0.00002 126. RY*( 8) C 3 0.00022 0.00021 -0.00001 127. RY*( 9) C 3 0.00004 0.00004 -0.00000 128. RY*( 1) C 4 0.00408 0.00390 -0.00018 129. RY*( 2) C 4 0.00297 0.00275 -0.00023 130. RY*( 3) C 4 0.00194 0.00191 -0.00004 131. RY*( 4) C 4 0.00162 0.00159 -0.00004 132. RY*( 5) C 4 0.00126 0.00124 -0.00001 133. RY*( 6) C 4 0.00079 0.00078 -0.00001 134. RY*( 7) C 4 0.00056 0.00055 -0.00000 135. RY*( 8) C 4 0.00018 0.00015 -0.00003 136. RY*( 9) C 4 0.00018 0.00017 -0.00001 137. RY*( 1) O 5 0.00273 0.00273 0.00000 138. RY*( 2) O 5 0.00246 0.00246 -0.00000 139. RY*( 3) O 5 0.00122 0.00122 -0.00001 140. RY*( 4) O 5 0.00067 0.00066 -0.00001 141. RY*( 5) O 5 0.00015 0.00015 -0.00000 142. RY*( 6) O 5 0.00005 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00001 0.00001 -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 0.00064 0.00063 -0.00001 148. RY*( 3) O 6 0.00042 0.00042 0.00000 149. RY*( 4) O 6 0.00014 0.00013 -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 0.00000 0.00000 -0.00000 154. RY*( 9) O 6 0.00000 0.00000 0.00000 155. RY*( 1) O 7 0.00279 0.00278 -0.00001 156. RY*( 2) O 7 0.00251 0.00247 -0.00004 157. RY*( 3) O 7 0.00114 0.00115 0.00001 158. RY*( 4) O 7 0.00069 0.00068 -0.00000 159. RY*( 5) O 7 0.00016 0.00015 -0.00000 160. RY*( 6) O 7 0.00006 0.00005 -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 0.00200 0.00199 -0.00000 165. RY*( 2) O 8 0.00070 0.00069 -0.00001 166. RY*( 3) O 8 0.00045 0.00044 -0.00001 167. RY*( 4) O 8 0.00024 0.00024 -0.00000 168. RY*( 5) O 8 0.00005 0.00005 -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 0.00000 0.00000 0.00000 172. RY*( 9) O 8 0.00000 0.00000 -0.00000 173. RY*( 1) C 9 0.00424 0.00422 -0.00002 174. RY*( 2) C 9 0.00297 0.00296 -0.00001 175. RY*( 3) C 9 0.00064 0.00061 -0.00003 176. RY*( 4) C 9 0.00014 0.00014 -0.00001 177. RY*( 5) C 9 0.00012 0.00012 -0.00000 178. RY*( 6) C 9 0.00006 0.00006 -0.00000 179. RY*( 7) C 9 0.00001 0.00001 -0.00000 180. RY*( 8) C 9 0.00001 0.00001 -0.00000 181. RY*( 9) C 9 0.00001 0.00001 -0.00000 182. RY*( 1) H 10 0.00235 0.00232 -0.00003 183. RY*( 2) H 10 0.00020 0.00020 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00169 0.00151 -0.00018 187. RY*( 2) H 11 0.00022 0.00022 -0.00000 188. RY*( 3) H 11 0.00015 0.00015 -0.00000 189. RY*( 4) H 11 0.00005 0.00004 -0.00001 190. RY*( 1) H 12 0.00154 0.00153 -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 0.00441 0.00442 0.00001 195. RY*( 2) C 13 0.00290 0.00289 -0.00001 196. RY*( 3) C 13 0.00064 0.00064 -0.00000 197. RY*( 4) C 13 0.00014 0.00014 -0.00000 198. RY*( 5) C 13 0.00011 0.00011 -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 0.00001 0.00001 -0.00000 202. RY*( 9) C 13 0.00001 0.00001 -0.00000 203. RY*( 1) H 14 0.00227 0.00224 -0.00004 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 0.00004 0.00004 -0.00000 207. RY*( 1) H 15 0.00153 0.00152 -0.00001 208. RY*( 2) H 15 0.00022 0.00022 -0.00000 209. RY*( 3) H 15 0.00016 0.00015 -0.00000 210. RY*( 4) H 15 0.00004 0.00004 0.00000 211. RY*( 1) H 16 0.00161 0.00158 -0.00002 212. RY*( 2) H 16 0.00020 0.00020 0.00000 213. RY*( 3) H 16 0.00015 0.00015 -0.00000 214. RY*( 4) H 16 0.00004 0.00003 -0.00000 215. RY*( 1) H 17 0.00763 0.00337 -0.00426 216. RY*( 2) H 17 0.00019 0.00017 -0.00002 217. RY*( 3) H 17 0.00011 0.00007 -0.00004 218. RY*( 4) H 17 0.00006 0.00005 -0.00001 219. RY*( 1) H 18 0.00417 0.00314 -0.00102 220. RY*( 2) H 18 0.00018 0.00016 -0.00002 221. RY*( 3) H 18 0.00011 0.00009 -0.00003 222. RY*( 4) H 18 0.00004 0.00004 -0.00001 223. RY*( 1) C 19 0.01972 0.01848 -0.00124 224. RY*( 2) C 19 0.01270 0.01238 -0.00032 225. RY*( 3) C 19 0.00673 0.00676 0.00003 226. RY*( 4) C 19 0.00359 0.00361 0.00002 227. RY*( 5) C 19 0.00307 0.00307 0.00000 228. RY*( 6) C 19 0.00249 0.00250 0.00002 229. RY*( 7) C 19 0.00113 0.00112 -0.00001 230. RY*( 8) C 19 0.00034 0.00035 0.00000 231. RY*( 9) C 19 0.00005 0.00005 0.00000 232. RY*( 1) C 20 0.00328 0.00329 0.00001 233. RY*( 2) C 20 0.00254 0.00251 -0.00003 234. RY*( 3) C 20 0.00105 0.00104 -0.00001 235. RY*( 4) C 20 0.00060 0.00058 -0.00002 236. RY*( 5) C 20 0.00030 0.00030 -0.00000 237. RY*( 6) C 20 0.00012 0.00012 -0.00000 238. RY*( 7) C 20 0.00007 0.00007 0.00000 239. RY*( 8) C 20 0.00005 0.00005 -0.00000 240. RY*( 9) C 20 0.00004 0.00004 0.00000 241. RY*( 1) C 21 0.00408 0.00410 0.00001 242. RY*( 2) C 21 0.00347 0.00344 -0.00002 243. RY*( 3) C 21 0.00195 0.00195 0.00000 244. RY*( 4) C 21 0.00164 0.00164 0.00000 245. RY*( 5) C 21 0.00089 0.00091 0.00002 246. RY*( 6) C 21 0.00037 0.00037 0.00000 247. RY*( 7) C 21 0.00025 0.00025 0.00000 248. RY*( 8) C 21 0.00008 0.00008 0.00000 249. RY*( 9) C 21 0.00003 0.00003 0.00000 250. RY*( 1) C 22 0.00506 0.00506 0.00000 251. RY*( 2) C 22 0.00237 0.00238 0.00000 252. RY*( 3) C 22 0.00113 0.00113 -0.00000 253. RY*( 4) C 22 0.00064 0.00064 0.00000 254. RY*( 5) C 22 0.00041 0.00041 -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 0.00001 0.00001 0.00000 259. RY*( 1) C 23 0.00444 0.00445 0.00000 260. RY*( 2) C 23 0.00202 0.00202 0.00000 261. RY*( 3) C 23 0.00115 0.00115 -0.00000 262. RY*( 4) C 23 0.00086 0.00087 0.00000 263. RY*( 5) C 23 0.00029 0.00029 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 0.00001 0.00001 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 -0.00000 268. RY*( 1) C 24 0.00441 0.00441 0.00000 269. RY*( 2) C 24 0.00175 0.00175 -0.00000 270. RY*( 3) C 24 0.00100 0.00100 0.00000 271. RY*( 4) C 24 0.00056 0.00057 0.00001 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 0.00230 0.00230 -0.00001 278. RY*( 2) H 25 0.00019 0.00019 -0.00000 279. RY*( 3) H 25 0.00012 0.00011 -0.00000 280. RY*( 4) H 25 0.00004 0.00004 -0.00000 281. RY*( 1) H 26 0.00226 0.00226 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 0.00566 0.00566 -0.00000 286. RY*( 2) H 27 0.00022 0.00022 0.00000 287. RY*( 3) H 27 0.00018 0.00018 -0.00000 288. RY*( 4) H 27 0.00003 0.00003 -0.00000 289. RY*( 1) H 28 0.00211 0.00211 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 0.00003 0.00003 -0.00000 293. RY*( 1) H 29 0.00244 0.00245 0.00001 294. RY*( 2) H 29 0.00020 0.00021 0.00000 295. RY*( 3) H 29 0.00018 0.00018 -0.00000 296. RY*( 4) H 29 0.00006 0.00006 0.00000 297. RY*( 1) H 30 0.00158 0.00160 0.00002 298. RY*( 2) H 30 0.00020 0.00020 0.00000 299. RY*( 3) H 30 0.00010 0.00010 0.00000 300. RY*( 4) H 30 0.00003 0.00003 0.00000 301. RY*( 1) H 31 0.00193 0.00193 0.00000 302. RY*( 2) H 31 0.00020 0.00020 -0.00000 303. RY*( 3) H 31 0.00014 0.00014 -0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00249 0.00249 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 0.00191 0.00191 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 0.00243 0.00243 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 0.00228 0.00218 -0.00010 318. RY*( 2) O 35 0.00197 0.00194 -0.00003 319. RY*( 3) O 35 0.00118 0.00120 0.00002 320. RY*( 4) O 35 0.00033 0.00033 -0.00000 321. RY*( 5) O 35 0.00017 0.00017 0.00000 322. RY*( 6) O 35 0.00009 0.00009 -0.00000 323. RY*( 7) O 35 0.00001 0.00001 -0.00000 324. RY*( 8) O 35 0.00002 0.00002 0.00000 325. RY*( 9) O 35 0.00002 0.00002 -0.00000 326. RY*( 1) O 36 0.00210 0.00195 -0.00015 327. RY*( 2) O 36 0.00072 0.00061 -0.00011 328. RY*( 3) O 36 0.00034 0.00034 0.00000 329. RY*( 4) O 36 0.00028 0.00017 -0.00011 330. RY*( 5) O 36 0.00006 0.00005 -0.00001 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 0.00000 0.00000 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.02004 0.02004 0.00000 336. RY*( 2) C 37 0.01269 0.01269 -0.00000 337. RY*( 3) C 37 0.00659 0.00659 0.00000 338. RY*( 4) C 37 0.00373 0.00373 -0.00000 339. RY*( 5) C 37 0.00324 0.00325 0.00000 340. RY*( 6) C 37 0.00252 0.00252 0.00000 341. RY*( 7) C 37 0.00109 0.00109 0.00000 342. RY*( 8) C 37 0.00040 0.00040 -0.00000 343. RY*( 9) C 37 0.00005 0.00005 -0.00000 344. RY*( 1) C 38 0.00330 0.00330 -0.00000 345. RY*( 2) C 38 0.00257 0.00257 -0.00000 346. RY*( 3) C 38 0.00103 0.00102 -0.00000 347. RY*( 4) C 38 0.00064 0.00064 -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 0.00005 0.00005 -0.00000 352. RY*( 9) C 38 0.00004 0.00004 -0.00000 353. RY*( 1) C 39 0.00400 0.00400 -0.00000 354. RY*( 2) C 39 0.00350 0.00350 -0.00000 355. RY*( 3) C 39 0.00185 0.00185 -0.00000 356. RY*( 4) C 39 0.00123 0.00123 -0.00000 357. RY*( 5) C 39 0.00093 0.00093 -0.00000 358. RY*( 6) C 39 0.00031 0.00031 -0.00000 359. RY*( 7) C 39 0.00024 0.00024 -0.00000 360. RY*( 8) C 39 0.00005 0.00005 0.00000 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00505 0.00505 -0.00000 363. RY*( 2) C 40 0.00236 0.00236 0.00000 364. RY*( 3) C 40 0.00113 0.00113 -0.00000 365. RY*( 4) C 40 0.00066 0.00066 -0.00000 366. RY*( 5) C 40 0.00040 0.00040 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 -0.00000 368. RY*( 7) C 40 0.00003 0.00003 0.00000 369. RY*( 8) C 40 0.00002 0.00002 -0.00000 370. RY*( 9) C 40 0.00001 0.00001 -0.00000 371. RY*( 1) C 41 0.00448 0.00448 0.00000 372. RY*( 2) C 41 0.00201 0.00201 -0.00000 373. RY*( 3) C 41 0.00115 0.00115 -0.00000 374. RY*( 4) C 41 0.00088 0.00088 0.00000 375. RY*( 5) C 41 0.00030 0.00030 -0.00000 376. RY*( 6) C 41 0.00011 0.00011 0.00000 377. RY*( 7) C 41 0.00008 0.00008 -0.00000 378. RY*( 8) C 41 0.00002 0.00002 -0.00000 379. RY*( 9) C 41 0.00001 0.00001 -0.00000 380. RY*( 1) C 42 0.00446 0.00446 -0.00000 381. RY*( 2) C 42 0.00175 0.00175 -0.00000 382. RY*( 3) C 42 0.00099 0.00099 0.00000 383. RY*( 4) C 42 0.00056 0.00056 -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 0.00005 0.00005 -0.00000 387. RY*( 8) C 42 0.00002 0.00002 0.00000 388. RY*( 9) C 42 0.00002 0.00002 0.00000 389. RY*( 1) H 43 0.00231 0.00231 -0.00000 390. RY*( 2) H 43 0.00019 0.00019 -0.00000 391. RY*( 3) H 43 0.00012 0.00012 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 -0.00000 393. RY*( 1) H 44 0.00225 0.00225 0.00000 394. RY*( 2) H 44 0.00017 0.00017 -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 0.00301 0.00301 -0.00000 398. RY*( 2) H 45 0.00021 0.00021 -0.00000 399. RY*( 3) H 45 0.00016 0.00016 0.00000 400. RY*( 4) H 45 0.00003 0.00003 0.00000 401. RY*( 1) H 46 0.00215 0.00215 -0.00000 402. RY*( 2) H 46 0.00019 0.00019 0.00000 403. RY*( 3) H 46 0.00015 0.00015 -0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00459 0.00459 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 0.00007 0.00007 0.00000 409. RY*( 1) H 48 0.00139 0.00139 -0.00000 410. RY*( 2) H 48 0.00021 0.00021 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 0.00196 0.00196 0.00000 414. RY*( 2) H 49 0.00020 0.00020 -0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 0.00000 417. RY*( 1) H 50 0.00246 0.00246 0.00000 418. RY*( 2) H 50 0.00019 0.00019 0.00000 419. RY*( 3) H 50 0.00012 0.00012 -0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00191 0.00191 0.00000 422. RY*( 2) H 51 0.00019 0.00019 0.00000 423. RY*( 3) H 51 0.00013 0.00013 -0.00000 424. RY*( 4) H 51 0.00004 0.00004 -0.00000 425. RY*( 1) H 52 0.00245 0.00245 -0.00000 426. RY*( 2) H 52 0.00019 0.00019 0.00000 427. RY*( 3) H 52 0.00012 0.00012 -0.00000 428. RY*( 4) H 52 0.00004 0.00004 -0.00000 429. RY*( 1) O 53 0.00230 0.00230 -0.00000 430. RY*( 2) O 53 0.00197 0.00197 -0.00000 431. RY*( 3) O 53 0.00119 0.00119 -0.00000 432. RY*( 4) O 53 0.00034 0.00034 0.00000 433. RY*( 5) O 53 0.00016 0.00016 0.00000 434. RY*( 6) O 53 0.00009 0.00009 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 0.00212 0.00212 -0.00000 439. RY*( 2) O 54 0.00065 0.00065 0.00000 440. RY*( 3) O 54 0.00035 0.00035 0.00000 441. RY*( 4) O 54 0.00020 0.00020 -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 0.07969 0.07968 -0.00001 448. BD*( 1) C 1 O 7 0.09359 0.09355 -0.00004 449. BD*( 1) C 1 O 8 0.01930 0.01927 -0.00003 450. BD*( 2) C 1 O 8 0.20991 0.20960 -0.00031 451. BD*( 1) C 2 C 3 0.08316 0.08309 -0.00007 452. BD*( 1) C 2 O 7 0.04498 0.04488 -0.00010 453. BD*( 1) C 2 C 13 0.01068 0.01046 -0.00022 454. BD*( 1) C 2 H 18 0.02855 0.02310 -0.00545 455. BD*( 1) C 3 O 5 0.10074 0.10075 0.00001 456. BD*( 1) C 3 O 6 0.01854 0.01852 -0.00002 457. BD*( 2) C 3 O 6 0.19417 0.19391 -0.00027 458. BD*( 1) C 4 O 5 0.04335 0.04302 -0.00034 459. BD*( 1) C 4 C 9 0.01113 0.01086 -0.00027 460. BD*( 1) C 4 H 17 0.03208 0.02367 -0.00841 461. BD*( 1) C 9 H 10 0.00749 0.00741 -0.00008 462. BD*( 1) C 9 H 11 0.00430 0.00420 -0.00010 463. BD*( 1) C 9 H 12 0.00584 0.00581 -0.00002 464. BD*( 1) C 13 H 14 0.00744 0.00737 -0.00007 465. BD*( 1) C 13 H 15 0.00426 0.00425 -0.00001 466. BD*( 1) C 13 H 16 0.00602 0.00598 -0.00003 467. BD*( 1) C 19 C 20 0.05939 0.05969 0.00030 468. BD*( 1) C 19 O 35 0.09699 0.09748 0.00050 469. BD*( 1) C 19 O 36 0.02215 0.02216 0.00001 470. BD*( 2) C 19 O 36 0.21781 0.21695 -0.00087 471. BD*( 1) C 20 C 22 0.01635 0.01636 0.00001 472. BD*( 1) C 20 H 25 0.00912 0.00909 -0.00002 473. BD*( 1) C 20 H 29 0.01562 0.01564 0.00002 474. BD*( 1) C 21 C 23 0.02209 0.02210 0.00000 475. BD*( 1) C 21 H 27 0.02347 0.02350 0.00002 476. BD*( 1) C 21 H 30 0.01174 0.01179 0.00005 477. BD*( 1) C 21 O 35 0.03064 0.03055 -0.00009 478. BD*( 1) C 22 C 24 0.01520 0.01524 0.00004 479. BD*( 1) C 22 H 26 0.01363 0.01366 0.00002 480. BD*( 1) C 22 H 31 0.01054 0.01054 0.00000 481. BD*( 1) C 23 C 24 0.01685 0.01685 0.00001 482. BD*( 1) C 23 H 28 0.01302 0.01302 0.00000 483. BD*( 1) C 23 H 32 0.01327 0.01327 -0.00000 484. BD*( 1) C 24 H 33 0.01118 0.01118 0.00000 485. BD*( 1) C 24 H 34 0.01598 0.01598 0.00000 486. BD*( 1) C 37 C 38 0.06064 0.06064 -0.00000 487. BD*( 1) C 37 O 53 0.10029 0.10029 0.00000 488. BD*( 1) C 37 O 54 0.02159 0.02159 0.00000 489. BD*( 2) C 37 O 54 0.21034 0.21034 -0.00000 490. BD*( 1) C 38 C 40 0.01643 0.01643 -0.00000 491. BD*( 1) C 38 H 43 0.00911 0.00911 0.00000 492. BD*( 1) C 38 H 47 0.01689 0.01689 0.00000 493. BD*( 1) C 39 C 41 0.02241 0.02241 -0.00000 494. BD*( 1) C 39 H 45 0.02106 0.02106 -0.00000 495. BD*( 1) C 39 H 48 0.01207 0.01207 -0.00000 496. BD*( 1) C 39 O 53 0.03009 0.03009 -0.00000 497. BD*( 1) C 40 C 42 0.01535 0.01535 -0.00000 498. BD*( 1) C 40 H 44 0.01369 0.01369 0.00000 499. BD*( 1) C 40 H 49 0.01067 0.01067 0.00000 500. BD*( 1) C 41 C 42 0.01682 0.01682 -0.00000 501. BD*( 1) C 41 H 46 0.01307 0.01307 -0.00000 502. BD*( 1) C 41 H 50 0.01317 0.01317 -0.00000 503. BD*( 1) C 42 H 51 0.01118 0.01118 0.00000 504. BD*( 1) C 42 H 52 0.01598 0.01598 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 Wed Oct 23 21:23:53 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= -1304.29520551374 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=4.99D-04 MaxDP=2.99D-02 OVMax= 1.51D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.29520551 A.U. after 2 cycles NFock= 1 Conv=0.50D-03 -V/T= 2.0066 KE= 1.295775479260D+03 PE=-8.203577629671D+03 EE= 3.025683670968D+03 Leave Link 502 at Wed Oct 23 21:24:15 2024, MaxMem= 104857600 cpu: 347.9 elap: 21.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.295205514 Total SCF energy : -1304.311840619 ------------------- Energy change : 0.016635 a.u., 10.439 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 21:24:15 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from unit 2 to unit 3 Zero delocalization from unit 3 to unit 2 Deletion of the NBO Fock matrix elements between orbitals: 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 69 70 71 72 73 74 75 76 93 94 95 96 470 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98313 1.98313 0.00000 2. BD ( 1) C 1 O 7 1.99229 1.99229 0.00000 3. BD ( 1) C 1 O 8 1.99408 1.99408 -0.00000 4. BD ( 2) C 1 O 8 1.98975 1.98975 -0.00000 5. BD ( 1) C 2 C 3 1.98410 1.98410 0.00000 6. BD ( 1) C 2 O 7 1.98074 1.98074 -0.00000 7. BD ( 1) C 2 C 13 1.98015 1.98015 -0.00000 8. BD ( 1) C 2 H 18 1.96179 1.96179 -0.00000 9. BD ( 1) C 3 O 5 1.99198 1.99198 0.00000 10. BD ( 1) C 3 O 6 1.99459 1.99459 0.00000 11. BD ( 2) C 3 O 6 1.98929 1.98929 -0.00000 12. BD ( 1) C 4 O 5 1.98084 1.98084 -0.00000 13. BD ( 1) C 4 C 9 1.97996 1.97996 0.00000 14. BD ( 1) C 4 H 17 1.95982 1.95982 0.00000 15. BD ( 1) C 9 H 10 1.98783 1.98783 -0.00000 16. BD ( 1) C 9 H 11 1.97932 1.97932 0.00000 17. BD ( 1) C 9 H 12 1.98458 1.98458 -0.00000 18. BD ( 1) C 13 H 14 1.98746 1.98746 -0.00000 19. BD ( 1) C 13 H 15 1.97862 1.97862 -0.00000 20. BD ( 1) C 13 H 16 1.98513 1.98513 0.00000 21. BD ( 1) C 19 C 20 1.98594 1.98597 0.00003 22. BD ( 1) C 19 O 35 1.99305 1.99306 0.00001 23. BD ( 1) C 19 O 36 1.99427 1.99427 0.00000 24. BD ( 2) C 19 O 36 1.99021 1.99024 0.00004 25. BD ( 1) C 20 C 22 1.97464 1.97469 0.00004 26. BD ( 1) C 20 H 25 1.97485 1.97487 0.00002 27. BD ( 1) C 20 H 29 1.96021 1.96057 0.00036 28. BD ( 1) C 21 C 23 1.98714 1.98739 0.00025 29. BD ( 1) C 21 H 27 1.98519 1.98567 0.00048 30. BD ( 1) C 21 H 30 1.98210 1.98219 0.00010 31. BD ( 1) C 21 O 35 1.98802 1.98803 0.00001 32. BD ( 1) C 22 C 24 1.98495 1.98494 -0.00001 33. BD ( 1) C 22 H 26 1.98128 1.98126 -0.00002 34. BD ( 1) C 22 H 31 1.97895 1.97891 -0.00004 35. BD ( 1) C 23 C 24 1.98216 1.98215 -0.00000 36. BD ( 1) C 23 H 28 1.97243 1.97240 -0.00003 37. BD ( 1) C 23 H 32 1.97983 1.97974 -0.00009 38. BD ( 1) C 24 H 33 1.97719 1.97716 -0.00003 39. BD ( 1) C 24 H 34 1.97728 1.97727 -0.00000 40. BD ( 1) C 37 C 38 1.98646 1.98821 0.00175 41. BD ( 1) C 37 O 53 1.99302 1.99331 0.00030 42. BD ( 1) C 37 O 54 1.99444 1.99490 0.00046 43. BD ( 2) C 37 O 54 1.98993 1.99144 0.00151 44. BD ( 1) C 38 C 40 1.97487 1.97488 0.00001 45. BD ( 1) C 38 H 43 1.97489 1.97491 0.00002 46. BD ( 1) C 38 H 47 1.96154 1.96196 0.00042 47. BD ( 1) C 39 C 41 1.98743 1.98746 0.00004 48. BD ( 1) C 39 H 45 1.98566 1.98567 0.00001 49. BD ( 1) C 39 H 48 1.98230 1.98239 0.00009 50. BD ( 1) C 39 O 53 1.98829 1.98832 0.00004 51. BD ( 1) C 40 C 42 1.98490 1.98492 0.00002 52. BD ( 1) C 40 H 44 1.98119 1.98122 0.00003 53. BD ( 1) C 40 H 49 1.97889 1.97889 0.00000 54. BD ( 1) C 41 C 42 1.98218 1.98218 -0.00000 55. BD ( 1) C 41 H 46 1.97300 1.97300 -0.00000 56. BD ( 1) C 41 H 50 1.97977 1.97977 -0.00000 57. BD ( 1) C 42 H 51 1.97708 1.97708 -0.00001 58. BD ( 1) C 42 H 52 1.97718 1.97719 0.00000 59. CR ( 1) C 1 1.99925 1.99925 -0.00000 60. CR ( 1) C 2 1.99897 1.99897 0.00000 61. CR ( 1) C 3 1.99925 1.99925 0.00000 62. CR ( 1) C 4 1.99896 1.99896 0.00000 63. CR ( 1) O 5 1.99972 1.99972 0.00000 64. CR ( 1) O 6 1.99977 1.99977 0.00000 65. CR ( 1) O 7 1.99972 1.99972 0.00000 66. CR ( 1) O 8 1.99975 1.99975 -0.00000 67. CR ( 1) C 9 1.99934 1.99934 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 1.99916 1.99916 0.00000 71. CR ( 1) C 21 1.99913 1.99914 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 1.99972 1.99972 0.00000 76. CR ( 1) O 36 1.99974 1.99974 0.00000 77. CR ( 1) C 37 1.99927 1.99928 0.00001 78. CR ( 1) C 38 1.99916 1.99917 0.00000 79. CR ( 1) C 39 1.99915 1.99915 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 1.99927 1.99927 0.00000 83. CR ( 1) O 53 1.99972 1.99972 -0.00000 84. CR ( 1) O 54 1.99974 1.99976 0.00002 85. LP ( 1) O 5 1.95806 1.95806 0.00000 86. LP ( 2) O 5 1.80460 1.80460 0.00000 87. LP ( 1) O 6 1.97596 1.97596 0.00000 88. LP ( 2) O 6 1.84206 1.84206 0.00000 89. LP ( 1) O 7 1.95765 1.95765 0.00000 90. LP ( 2) O 7 1.79467 1.79467 -0.00000 91. LP ( 1) O 8 1.97007 1.97007 -0.00000 92. LP ( 2) O 8 1.85083 1.85083 0.00000 93. LP ( 1) O 35 1.95861 1.95848 -0.00012 94. LP ( 2) O 35 1.79372 1.79388 0.00016 95. LP ( 1) O 36 1.96511 1.96510 -0.00001 96. LP ( 2) O 36 1.86064 1.86062 -0.00003 97. LP ( 1) O 53 1.95919 1.96036 0.00116 98. LP ( 2) O 53 1.79867 1.79922 0.00055 99. LP ( 1) O 54 1.96650 1.97571 0.00921 100. LP ( 2) O 54 1.85825 1.86241 0.00416 101. RY*( 1) C 1 0.01975 0.01975 0.00000 102. RY*( 2) C 1 0.01213 0.01213 -0.00000 103. RY*( 3) C 1 0.00696 0.00696 0.00000 104. RY*( 4) C 1 0.00400 0.00400 0.00000 105. RY*( 5) C 1 0.00349 0.00349 -0.00000 106. RY*( 6) C 1 0.00275 0.00275 -0.00000 107. RY*( 7) C 1 0.00103 0.00103 0.00000 108. RY*( 8) C 1 0.00039 0.00039 0.00000 109. RY*( 9) C 1 0.00004 0.00004 -0.00000 110. RY*( 1) C 2 0.00396 0.00396 0.00000 111. RY*( 2) C 2 0.00278 0.00278 -0.00000 112. RY*( 3) C 2 0.00189 0.00189 0.00000 113. RY*( 4) C 2 0.00158 0.00158 0.00000 114. RY*( 5) C 2 0.00120 0.00120 0.00000 115. RY*( 6) C 2 0.00080 0.00080 0.00000 116. RY*( 7) C 2 0.00056 0.00056 0.00000 117. RY*( 8) C 2 0.00020 0.00020 -0.00000 118. RY*( 9) C 2 0.00018 0.00018 -0.00000 119. RY*( 1) C 3 0.02019 0.02019 0.00000 120. RY*( 2) C 3 0.01206 0.01206 0.00000 121. RY*( 3) C 3 0.00672 0.00672 0.00000 122. RY*( 4) C 3 0.00392 0.00392 0.00000 123. RY*( 5) C 3 0.00328 0.00328 0.00000 124. RY*( 6) C 3 0.00251 0.00251 0.00000 125. RY*( 7) C 3 0.00084 0.00084 0.00000 126. RY*( 8) C 3 0.00022 0.00022 -0.00000 127. RY*( 9) C 3 0.00004 0.00004 -0.00000 128. RY*( 1) C 4 0.00408 0.00408 0.00000 129. RY*( 2) C 4 0.00297 0.00297 -0.00000 130. RY*( 3) C 4 0.00194 0.00194 0.00000 131. RY*( 4) C 4 0.00162 0.00162 0.00000 132. RY*( 5) C 4 0.00126 0.00126 0.00000 133. RY*( 6) C 4 0.00079 0.00079 0.00000 134. RY*( 7) C 4 0.00056 0.00056 0.00000 135. RY*( 8) C 4 0.00018 0.00018 0.00000 136. RY*( 9) C 4 0.00018 0.00018 0.00000 137. RY*( 1) O 5 0.00273 0.00273 0.00000 138. RY*( 2) O 5 0.00246 0.00246 0.00000 139. RY*( 3) O 5 0.00122 0.00122 0.00000 140. RY*( 4) O 5 0.00067 0.00067 0.00000 141. RY*( 5) O 5 0.00015 0.00015 -0.00000 142. RY*( 6) O 5 0.00005 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00001 0.00001 -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 0.00064 0.00064 -0.00000 148. RY*( 3) O 6 0.00042 0.00042 0.00000 149. RY*( 4) O 6 0.00014 0.00014 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 0.00000 0.00000 -0.00000 154. RY*( 9) O 6 0.00000 0.00000 -0.00000 155. RY*( 1) O 7 0.00279 0.00279 0.00000 156. RY*( 2) O 7 0.00251 0.00251 -0.00000 157. RY*( 3) O 7 0.00114 0.00114 -0.00000 158. RY*( 4) O 7 0.00069 0.00069 -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 0.00200 0.00200 0.00000 165. RY*( 2) O 8 0.00070 0.00070 -0.00000 166. RY*( 3) O 8 0.00045 0.00045 -0.00000 167. RY*( 4) O 8 0.00024 0.00024 0.00000 168. RY*( 5) O 8 0.00005 0.00005 -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 0.00000 0.00000 -0.00000 172. RY*( 9) O 8 0.00000 0.00000 -0.00000 173. RY*( 1) C 9 0.00424 0.00424 -0.00000 174. RY*( 2) C 9 0.00297 0.00297 -0.00000 175. RY*( 3) C 9 0.00064 0.00064 0.00000 176. RY*( 4) C 9 0.00014 0.00014 -0.00000 177. RY*( 5) C 9 0.00012 0.00012 -0.00000 178. RY*( 6) C 9 0.00006 0.00006 -0.00000 179. RY*( 7) C 9 0.00001 0.00001 -0.00000 180. RY*( 8) C 9 0.00001 0.00001 0.00000 181. RY*( 9) C 9 0.00001 0.00001 -0.00000 182. RY*( 1) H 10 0.00235 0.00235 -0.00000 183. RY*( 2) H 10 0.00020 0.00020 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 0.00000 185. RY*( 4) H 10 0.00004 0.00004 0.00000 186. RY*( 1) H 11 0.00169 0.00169 -0.00000 187. RY*( 2) H 11 0.00022 0.00022 -0.00000 188. RY*( 3) H 11 0.00015 0.00015 0.00000 189. RY*( 4) H 11 0.00005 0.00005 -0.00000 190. RY*( 1) H 12 0.00154 0.00154 -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 0.00441 0.00441 -0.00000 195. RY*( 2) C 13 0.00290 0.00290 0.00000 196. RY*( 3) C 13 0.00064 0.00064 0.00000 197. RY*( 4) C 13 0.00014 0.00014 -0.00000 198. RY*( 5) C 13 0.00011 0.00011 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 0.00001 0.00001 -0.00000 202. RY*( 9) C 13 0.00001 0.00001 -0.00000 203. RY*( 1) H 14 0.00227 0.00227 -0.00000 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 0.00004 0.00004 0.00000 207. RY*( 1) H 15 0.00153 0.00153 -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 0.00161 0.00161 -0.00000 212. RY*( 2) H 16 0.00020 0.00020 0.00000 213. RY*( 3) H 16 0.00015 0.00015 -0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00763 0.00763 -0.00000 216. RY*( 2) H 17 0.00019 0.00019 0.00000 217. RY*( 3) H 17 0.00011 0.00011 -0.00000 218. RY*( 4) H 17 0.00006 0.00006 -0.00000 219. RY*( 1) H 18 0.00417 0.00417 0.00000 220. RY*( 2) H 18 0.00018 0.00018 0.00000 221. RY*( 3) H 18 0.00011 0.00011 -0.00000 222. RY*( 4) H 18 0.00004 0.00004 0.00000 223. RY*( 1) C 19 0.01972 0.01972 -0.00000 224. RY*( 2) C 19 0.01270 0.01270 0.00000 225. RY*( 3) C 19 0.00673 0.00675 0.00002 226. RY*( 4) C 19 0.00359 0.00358 -0.00002 227. RY*( 5) C 19 0.00307 0.00295 -0.00012 228. RY*( 6) C 19 0.00249 0.00241 -0.00008 229. RY*( 7) C 19 0.00113 0.00104 -0.00009 230. RY*( 8) C 19 0.00034 0.00028 -0.00007 231. RY*( 9) C 19 0.00005 0.00005 -0.00000 232. RY*( 1) C 20 0.00328 0.00326 -0.00002 233. RY*( 2) C 20 0.00254 0.00252 -0.00002 234. RY*( 3) C 20 0.00105 0.00096 -0.00008 235. RY*( 4) C 20 0.00060 0.00057 -0.00002 236. RY*( 5) C 20 0.00030 0.00029 -0.00001 237. RY*( 6) C 20 0.00012 0.00011 -0.00001 238. RY*( 7) C 20 0.00007 0.00006 -0.00002 239. RY*( 8) C 20 0.00005 0.00004 -0.00001 240. RY*( 9) C 20 0.00004 0.00003 -0.00000 241. RY*( 1) C 21 0.00408 0.00405 -0.00004 242. RY*( 2) C 21 0.00347 0.00324 -0.00023 243. RY*( 3) C 21 0.00195 0.00155 -0.00040 244. RY*( 4) C 21 0.00164 0.00136 -0.00028 245. RY*( 5) C 21 0.00089 0.00089 -0.00001 246. RY*( 6) C 21 0.00037 0.00033 -0.00003 247. RY*( 7) C 21 0.00025 0.00024 -0.00001 248. RY*( 8) C 21 0.00008 0.00005 -0.00003 249. RY*( 9) C 21 0.00003 0.00002 -0.00000 250. RY*( 1) C 22 0.00506 0.00506 0.00000 251. RY*( 2) C 22 0.00237 0.00237 -0.00000 252. RY*( 3) C 22 0.00113 0.00113 -0.00000 253. RY*( 4) C 22 0.00064 0.00064 -0.00000 254. RY*( 5) C 22 0.00041 0.00041 -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 0.00001 0.00001 -0.00000 259. RY*( 1) C 23 0.00444 0.00446 0.00001 260. RY*( 2) C 23 0.00202 0.00201 -0.00001 261. RY*( 3) C 23 0.00115 0.00114 -0.00001 262. RY*( 4) C 23 0.00086 0.00086 -0.00000 263. RY*( 5) C 23 0.00029 0.00028 -0.00001 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 0.00001 0.00001 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 -0.00000 268. RY*( 1) C 24 0.00441 0.00443 0.00002 269. RY*( 2) C 24 0.00175 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 0.00230 0.00229 -0.00001 278. RY*( 2) H 25 0.00019 0.00019 0.00000 279. RY*( 3) H 25 0.00012 0.00011 -0.00000 280. RY*( 4) H 25 0.00004 0.00004 -0.00000 281. RY*( 1) H 26 0.00226 0.00225 -0.00001 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 0.00566 0.00289 -0.00277 286. RY*( 2) H 27 0.00022 0.00019 -0.00003 287. RY*( 3) H 27 0.00018 0.00014 -0.00003 288. RY*( 4) H 27 0.00003 0.00002 -0.00001 289. RY*( 1) H 28 0.00211 0.00211 -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 0.00003 0.00004 0.00000 293. RY*( 1) H 29 0.00244 0.00144 -0.00100 294. RY*( 2) H 29 0.00020 0.00019 -0.00002 295. RY*( 3) H 29 0.00018 0.00017 -0.00001 296. RY*( 4) H 29 0.00006 0.00004 -0.00001 297. RY*( 1) H 30 0.00158 0.00133 -0.00025 298. RY*( 2) H 30 0.00020 0.00019 -0.00001 299. RY*( 3) H 30 0.00010 0.00010 -0.00000 300. RY*( 4) H 30 0.00003 0.00003 -0.00000 301. RY*( 1) H 31 0.00193 0.00192 -0.00001 302. RY*( 2) H 31 0.00020 0.00020 -0.00000 303. RY*( 3) H 31 0.00014 0.00014 0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00249 0.00247 -0.00002 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 0.00191 0.00190 -0.00001 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 0.00243 0.00243 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 0.00228 0.00228 -0.00000 318. RY*( 2) O 35 0.00197 0.00194 -0.00003 319. RY*( 3) O 35 0.00118 0.00119 0.00001 320. RY*( 4) O 35 0.00033 0.00033 -0.00000 321. RY*( 5) O 35 0.00017 0.00016 -0.00000 322. RY*( 6) O 35 0.00009 0.00009 0.00000 323. RY*( 7) O 35 0.00001 0.00001 -0.00000 324. RY*( 8) O 35 0.00002 0.00002 -0.00000 325. RY*( 9) O 35 0.00002 0.00002 -0.00000 326. RY*( 1) O 36 0.00210 0.00210 0.00000 327. RY*( 2) O 36 0.00072 0.00071 -0.00001 328. RY*( 3) O 36 0.00034 0.00034 -0.00000 329. RY*( 4) O 36 0.00028 0.00028 -0.00000 330. RY*( 5) O 36 0.00006 0.00006 -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 0.00000 0.00000 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 0.00000 335. RY*( 1) C 37 0.02004 0.01880 -0.00124 336. RY*( 2) C 37 0.01269 0.01230 -0.00038 337. RY*( 3) C 37 0.00659 0.00662 0.00002 338. RY*( 4) C 37 0.00373 0.00363 -0.00009 339. RY*( 5) C 37 0.00324 0.00316 -0.00009 340. RY*( 6) C 37 0.00252 0.00252 0.00000 341. RY*( 7) C 37 0.00109 0.00108 -0.00001 342. RY*( 8) C 37 0.00040 0.00035 -0.00005 343. RY*( 9) C 37 0.00005 0.00005 -0.00000 344. RY*( 1) C 38 0.00330 0.00331 0.00001 345. RY*( 2) C 38 0.00257 0.00253 -0.00003 346. RY*( 3) C 38 0.00103 0.00102 -0.00001 347. RY*( 4) C 38 0.00064 0.00062 -0.00002 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 0.00007 -0.00000 351. RY*( 8) C 38 0.00005 0.00005 -0.00000 352. RY*( 9) C 38 0.00004 0.00004 -0.00000 353. RY*( 1) C 39 0.00400 0.00401 0.00001 354. RY*( 2) C 39 0.00350 0.00347 -0.00003 355. RY*( 3) C 39 0.00185 0.00185 0.00000 356. RY*( 4) C 39 0.00123 0.00123 0.00000 357. RY*( 5) C 39 0.00093 0.00094 0.00002 358. RY*( 6) C 39 0.00031 0.00032 0.00000 359. RY*( 7) C 39 0.00024 0.00024 0.00000 360. RY*( 8) C 39 0.00005 0.00005 0.00000 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00505 0.00505 0.00000 363. RY*( 2) C 40 0.00236 0.00237 0.00001 364. RY*( 3) C 40 0.00113 0.00113 -0.00000 365. RY*( 4) C 40 0.00066 0.00066 0.00000 366. RY*( 5) C 40 0.00040 0.00040 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 0.00000 368. RY*( 7) C 40 0.00003 0.00003 -0.00000 369. RY*( 8) C 40 0.00002 0.00002 -0.00000 370. RY*( 9) C 40 0.00001 0.00001 0.00000 371. RY*( 1) C 41 0.00448 0.00448 0.00000 372. RY*( 2) C 41 0.00201 0.00201 -0.00000 373. RY*( 3) C 41 0.00115 0.00115 -0.00000 374. RY*( 4) C 41 0.00088 0.00088 0.00000 375. RY*( 5) C 41 0.00030 0.00030 -0.00000 376. RY*( 6) C 41 0.00011 0.00011 -0.00000 377. RY*( 7) C 41 0.00008 0.00008 -0.00000 378. RY*( 8) C 41 0.00002 0.00002 -0.00000 379. RY*( 9) C 41 0.00001 0.00001 -0.00000 380. RY*( 1) C 42 0.00446 0.00446 0.00000 381. RY*( 2) C 42 0.00175 0.00175 -0.00000 382. RY*( 3) C 42 0.00099 0.00099 0.00000 383. RY*( 4) C 42 0.00056 0.00056 0.00001 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 0.00005 0.00005 -0.00000 387. RY*( 8) C 42 0.00002 0.00002 0.00000 388. RY*( 9) C 42 0.00002 0.00002 0.00000 389. RY*( 1) H 43 0.00231 0.00231 -0.00001 390. RY*( 2) H 43 0.00019 0.00019 0.00000 391. RY*( 3) H 43 0.00012 0.00011 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 -0.00000 393. RY*( 1) H 44 0.00225 0.00226 0.00000 394. RY*( 2) H 44 0.00017 0.00017 -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 0.00301 0.00301 -0.00000 398. RY*( 2) H 45 0.00021 0.00021 0.00000 399. RY*( 3) H 45 0.00016 0.00016 -0.00000 400. RY*( 4) H 45 0.00003 0.00002 -0.00000 401. RY*( 1) H 46 0.00215 0.00215 0.00000 402. RY*( 2) H 46 0.00019 0.00019 0.00000 403. RY*( 3) H 46 0.00015 0.00015 -0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00459 0.00460 0.00001 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 0.00007 0.00007 0.00000 409. RY*( 1) H 48 0.00139 0.00142 0.00003 410. RY*( 2) H 48 0.00021 0.00021 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 0.00196 0.00196 0.00000 414. RY*( 2) H 49 0.00020 0.00020 -0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 -0.00000 417. RY*( 1) H 50 0.00246 0.00247 0.00000 418. RY*( 2) H 50 0.00019 0.00019 -0.00000 419. RY*( 3) H 50 0.00012 0.00012 0.00000 420. RY*( 4) H 50 0.00004 0.00004 0.00000 421. RY*( 1) H 51 0.00191 0.00191 0.00000 422. RY*( 2) H 51 0.00019 0.00019 -0.00000 423. RY*( 3) H 51 0.00013 0.00013 0.00000 424. RY*( 4) H 51 0.00004 0.00004 0.00000 425. RY*( 1) H 52 0.00245 0.00245 0.00000 426. RY*( 2) H 52 0.00019 0.00019 0.00000 427. RY*( 3) H 52 0.00012 0.00012 0.00000 428. RY*( 4) H 52 0.00004 0.00004 -0.00000 429. RY*( 1) O 53 0.00230 0.00219 -0.00011 430. RY*( 2) O 53 0.00197 0.00196 -0.00002 431. RY*( 3) O 53 0.00119 0.00121 0.00001 432. RY*( 4) O 53 0.00034 0.00033 -0.00000 433. RY*( 5) O 53 0.00016 0.00016 -0.00000 434. RY*( 6) O 53 0.00009 0.00008 -0.00001 435. RY*( 7) O 53 0.00003 0.00002 -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 0.00212 0.00200 -0.00011 439. RY*( 2) O 54 0.00065 0.00060 -0.00005 440. RY*( 3) O 54 0.00035 0.00034 -0.00000 441. RY*( 4) O 54 0.00020 0.00014 -0.00006 442. RY*( 5) O 54 0.00005 0.00004 -0.00001 443. RY*( 6) O 54 0.00001 0.00001 -0.00000 444. RY*( 7) O 54 0.00001 0.00000 -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 0.07969 0.07969 0.00000 448. BD*( 1) C 1 O 7 0.09359 0.09359 -0.00000 449. BD*( 1) C 1 O 8 0.01930 0.01930 -0.00000 450. BD*( 2) C 1 O 8 0.20991 0.20991 -0.00000 451. BD*( 1) C 2 C 3 0.08316 0.08316 0.00000 452. BD*( 1) C 2 O 7 0.04498 0.04498 0.00000 453. BD*( 1) C 2 C 13 0.01068 0.01068 0.00000 454. BD*( 1) C 2 H 18 0.02855 0.02855 0.00000 455. BD*( 1) C 3 O 5 0.10074 0.10074 -0.00000 456. BD*( 1) C 3 O 6 0.01854 0.01854 0.00000 457. BD*( 2) C 3 O 6 0.19417 0.19417 -0.00000 458. BD*( 1) C 4 O 5 0.04335 0.04335 0.00000 459. BD*( 1) C 4 C 9 0.01113 0.01113 0.00000 460. BD*( 1) C 4 H 17 0.03208 0.03208 -0.00000 461. BD*( 1) C 9 H 10 0.00749 0.00749 -0.00000 462. BD*( 1) C 9 H 11 0.00430 0.00430 -0.00000 463. BD*( 1) C 9 H 12 0.00584 0.00584 0.00000 464. BD*( 1) C 13 H 14 0.00744 0.00744 0.00000 465. BD*( 1) C 13 H 15 0.00426 0.00426 -0.00000 466. BD*( 1) C 13 H 16 0.00602 0.00602 -0.00000 467. BD*( 1) C 19 C 20 0.05939 0.05938 -0.00000 468. BD*( 1) C 19 O 35 0.09699 0.09697 -0.00001 469. BD*( 1) C 19 O 36 0.02215 0.02213 -0.00002 470. BD*( 2) C 19 O 36 0.21781 0.21777 -0.00005 471. BD*( 1) C 20 C 22 0.01635 0.01622 -0.00013 472. BD*( 1) C 20 H 25 0.00912 0.00908 -0.00004 473. BD*( 1) C 20 H 29 0.01562 0.01022 -0.00540 474. BD*( 1) C 21 C 23 0.02209 0.02137 -0.00072 475. BD*( 1) C 21 H 27 0.02347 0.01765 -0.00583 476. BD*( 1) C 21 H 30 0.01174 0.01167 -0.00006 477. BD*( 1) C 21 O 35 0.03064 0.03061 -0.00003 478. BD*( 1) C 22 C 24 0.01520 0.01519 -0.00001 479. BD*( 1) C 22 H 26 0.01363 0.01358 -0.00005 480. BD*( 1) C 22 H 31 0.01054 0.01051 -0.00003 481. BD*( 1) C 23 C 24 0.01685 0.01684 -0.00001 482. BD*( 1) C 23 H 28 0.01302 0.01299 -0.00003 483. BD*( 1) C 23 H 32 0.01327 0.01318 -0.00008 484. BD*( 1) C 24 H 33 0.01118 0.01117 -0.00001 485. BD*( 1) C 24 H 34 0.01598 0.01598 -0.00000 486. BD*( 1) C 37 C 38 0.06064 0.06088 0.00023 487. BD*( 1) C 37 O 53 0.10029 0.10055 0.00027 488. BD*( 1) C 37 O 54 0.02159 0.02164 0.00005 489. BD*( 2) C 37 O 54 0.21034 0.20934 -0.00099 490. BD*( 1) C 38 C 40 0.01643 0.01643 -0.00000 491. BD*( 1) C 38 H 43 0.00911 0.00910 -0.00002 492. BD*( 1) C 38 H 47 0.01689 0.01691 0.00003 493. BD*( 1) C 39 C 41 0.02241 0.02241 -0.00000 494. BD*( 1) C 39 H 45 0.02106 0.02108 0.00002 495. BD*( 1) C 39 H 48 0.01207 0.01212 0.00005 496. BD*( 1) C 39 O 53 0.03009 0.03003 -0.00006 497. BD*( 1) C 40 C 42 0.01535 0.01538 0.00003 498. BD*( 1) C 40 H 44 0.01369 0.01370 0.00001 499. BD*( 1) C 40 H 49 0.01067 0.01067 0.00000 500. BD*( 1) C 41 C 42 0.01682 0.01683 0.00000 501. BD*( 1) C 41 H 46 0.01307 0.01307 0.00000 502. BD*( 1) C 41 H 50 0.01317 0.01317 0.00000 503. BD*( 1) C 42 H 51 0.01118 0.01118 0.00000 504. BD*( 1) C 42 H 52 0.01598 0.01599 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 Wed Oct 23 21:24:17 2024, MaxMem= 104857600 cpu: 21.7 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= -1304.29801750045 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=4.58D-04 MaxDP=2.98D-02 OVMax= 1.26D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.29801750 A.U. after 2 cycles NFock= 1 Conv=0.46D-03 -V/T= 2.0065 KE= 1.295816920789D+03 PE=-8.203598941898D+03 EE= 3.025660729680D+03 Leave Link 502 at Wed Oct 23 21:24:39 2024, MaxMem= 104857600 cpu: 348.2 elap: 21.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.298017500 Total SCF energy : -1304.311840619 ------------------- Energy change : 0.013823 a.u., 8.674 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 21:24:39 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from unit 1 to unit 3 Zero delocalization from unit 3 to unit 1 Deletion of the NBO Fock matrix elements between orbitals: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 60 61 62 63 64 65 66 67 68 85 86 87 88 89 90 91 92 450 455 457 and orbitals: 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 Deletion of the NBO Fock matrix elements between orbitals: 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 77 78 79 80 81 82 83 84 97 98 99 100 487 489 and orbitals: 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98313 1.98471 0.00158 2. BD ( 1) C 1 O 7 1.99229 1.99245 0.00016 3. BD ( 1) C 1 O 8 1.99408 1.99465 0.00056 4. BD ( 2) C 1 O 8 1.98975 1.99026 0.00051 5. BD ( 1) C 2 C 3 1.98410 1.98410 0.00001 6. BD ( 1) C 2 O 7 1.98074 1.98068 -0.00006 7. BD ( 1) C 2 C 13 1.98015 1.98016 0.00001 8. BD ( 1) C 2 H 18 1.96179 1.96179 0.00000 9. BD ( 1) C 3 O 5 1.99198 1.99198 0.00000 10. BD ( 1) C 3 O 6 1.99459 1.99459 0.00000 11. BD ( 2) C 3 O 6 1.98929 1.98929 0.00000 12. BD ( 1) C 4 O 5 1.98084 1.98089 0.00005 13. BD ( 1) C 4 C 9 1.97996 1.97994 -0.00002 14. BD ( 1) C 4 H 17 1.95982 1.96001 0.00019 15. BD ( 1) C 9 H 10 1.98783 1.98784 0.00001 16. BD ( 1) C 9 H 11 1.97932 1.97932 0.00000 17. BD ( 1) C 9 H 12 1.98458 1.98460 0.00002 18. BD ( 1) C 13 H 14 1.98746 1.98746 -0.00000 19. BD ( 1) C 13 H 15 1.97862 1.97862 -0.00000 20. BD ( 1) C 13 H 16 1.98513 1.98514 0.00000 21. BD ( 1) C 19 C 20 1.98594 1.98594 0.00000 22. BD ( 1) C 19 O 35 1.99305 1.99305 0.00000 23. BD ( 1) C 19 O 36 1.99427 1.99427 0.00000 24. BD ( 2) C 19 O 36 1.99021 1.99021 0.00000 25. BD ( 1) C 20 C 22 1.97464 1.97464 -0.00000 26. BD ( 1) C 20 H 25 1.97485 1.97485 -0.00000 27. BD ( 1) C 20 H 29 1.96021 1.96021 0.00000 28. BD ( 1) C 21 C 23 1.98714 1.98714 -0.00000 29. BD ( 1) C 21 H 27 1.98519 1.98519 -0.00000 30. BD ( 1) C 21 H 30 1.98210 1.98210 0.00000 31. BD ( 1) C 21 O 35 1.98802 1.98802 -0.00000 32. BD ( 1) C 22 C 24 1.98495 1.98495 0.00000 33. BD ( 1) C 22 H 26 1.98128 1.98128 0.00000 34. BD ( 1) C 22 H 31 1.97895 1.97895 -0.00000 35. BD ( 1) C 23 C 24 1.98216 1.98216 -0.00000 36. BD ( 1) C 23 H 28 1.97243 1.97243 -0.00000 37. BD ( 1) C 23 H 32 1.97983 1.97983 -0.00000 38. BD ( 1) C 24 H 33 1.97719 1.97719 0.00000 39. BD ( 1) C 24 H 34 1.97728 1.97728 -0.00000 40. BD ( 1) C 37 C 38 1.98646 1.98648 0.00002 41. BD ( 1) C 37 O 53 1.99302 1.99302 0.00000 42. BD ( 1) C 37 O 54 1.99444 1.99444 0.00000 43. BD ( 2) C 37 O 54 1.98993 1.98992 -0.00001 44. BD ( 1) C 38 C 40 1.97487 1.97493 0.00005 45. BD ( 1) C 38 H 43 1.97489 1.97490 0.00001 46. BD ( 1) C 38 H 47 1.96154 1.96173 0.00018 47. BD ( 1) C 39 C 41 1.98743 1.98749 0.00006 48. BD ( 1) C 39 H 45 1.98566 1.98583 0.00017 49. BD ( 1) C 39 H 48 1.98230 1.98230 0.00000 50. BD ( 1) C 39 O 53 1.98829 1.98830 0.00001 51. BD ( 1) C 40 C 42 1.98490 1.98489 -0.00001 52. BD ( 1) C 40 H 44 1.98119 1.98114 -0.00004 53. BD ( 1) C 40 H 49 1.97889 1.97883 -0.00006 54. BD ( 1) C 41 C 42 1.98218 1.98218 -0.00000 55. BD ( 1) C 41 H 46 1.97300 1.97298 -0.00002 56. BD ( 1) C 41 H 50 1.97977 1.97972 -0.00005 57. BD ( 1) C 42 H 51 1.97708 1.97706 -0.00003 58. BD ( 1) C 42 H 52 1.97718 1.97718 -0.00000 59. CR ( 1) C 1 1.99925 1.99925 0.00001 60. CR ( 1) C 2 1.99897 1.99897 0.00000 61. CR ( 1) C 3 1.99925 1.99925 0.00000 62. CR ( 1) C 4 1.99896 1.99896 0.00000 63. CR ( 1) O 5 1.99972 1.99972 0.00000 64. CR ( 1) O 6 1.99977 1.99977 0.00000 65. CR ( 1) O 7 1.99972 1.99972 -0.00000 66. CR ( 1) O 8 1.99975 1.99977 0.00002 67. CR ( 1) C 9 1.99934 1.99934 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 1.99916 1.99916 -0.00000 71. CR ( 1) C 21 1.99913 1.99913 -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 1.99972 1.99972 0.00000 76. CR ( 1) O 36 1.99974 1.99974 -0.00000 77. CR ( 1) C 37 1.99927 1.99927 0.00000 78. CR ( 1) C 38 1.99916 1.99917 0.00000 79. CR ( 1) C 39 1.99915 1.99915 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 1.99927 1.99927 -0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99974 1.99974 0.00000 85. LP ( 1) O 5 1.95806 1.95810 0.00004 86. LP ( 2) O 5 1.80460 1.80458 -0.00002 87. LP ( 1) O 6 1.97596 1.97596 0.00000 88. LP ( 2) O 6 1.84206 1.84206 -0.00000 89. LP ( 1) O 7 1.95765 1.95826 0.00061 90. LP ( 2) O 7 1.79467 1.79487 0.00020 91. LP ( 1) O 8 1.97007 1.97734 0.00726 92. LP ( 2) O 8 1.85083 1.85463 0.00381 93. LP ( 1) O 35 1.95861 1.95861 -0.00000 94. LP ( 2) O 35 1.79372 1.79372 0.00000 95. LP ( 1) O 36 1.96511 1.96511 -0.00000 96. LP ( 2) O 36 1.86064 1.86065 0.00000 97. LP ( 1) O 53 1.95919 1.95906 -0.00013 98. LP ( 2) O 53 1.79867 1.79869 0.00002 99. LP ( 1) O 54 1.96650 1.96649 -0.00001 100. LP ( 2) O 54 1.85825 1.85822 -0.00003 101. RY*( 1) C 1 0.01975 0.01893 -0.00081 102. RY*( 2) C 1 0.01213 0.01187 -0.00026 103. RY*( 3) C 1 0.00696 0.00698 0.00003 104. RY*( 4) C 1 0.00400 0.00404 0.00004 105. RY*( 5) C 1 0.00349 0.00347 -0.00003 106. RY*( 6) C 1 0.00275 0.00277 0.00002 107. RY*( 7) C 1 0.00103 0.00103 0.00000 108. RY*( 8) C 1 0.00039 0.00038 -0.00001 109. RY*( 9) C 1 0.00004 0.00004 -0.00000 110. RY*( 1) C 2 0.00396 0.00397 0.00001 111. RY*( 2) C 2 0.00278 0.00278 0.00000 112. RY*( 3) C 2 0.00189 0.00190 0.00000 113. RY*( 4) C 2 0.00158 0.00158 0.00000 114. RY*( 5) C 2 0.00120 0.00121 0.00001 115. RY*( 6) C 2 0.00080 0.00080 0.00000 116. RY*( 7) C 2 0.00056 0.00056 0.00000 117. RY*( 8) C 2 0.00020 0.00020 -0.00000 118. RY*( 9) C 2 0.00018 0.00018 0.00000 119. RY*( 1) C 3 0.02019 0.02020 0.00001 120. RY*( 2) C 3 0.01206 0.01206 0.00000 121. RY*( 3) C 3 0.00672 0.00672 0.00000 122. RY*( 4) C 3 0.00392 0.00392 0.00000 123. RY*( 5) C 3 0.00328 0.00328 0.00000 124. RY*( 6) C 3 0.00251 0.00251 -0.00000 125. RY*( 7) C 3 0.00084 0.00084 0.00000 126. RY*( 8) C 3 0.00022 0.00022 0.00000 127. RY*( 9) C 3 0.00004 0.00004 0.00000 128. RY*( 1) C 4 0.00408 0.00408 0.00000 129. RY*( 2) C 4 0.00297 0.00297 -0.00001 130. RY*( 3) C 4 0.00194 0.00194 -0.00000 131. RY*( 4) C 4 0.00162 0.00160 -0.00002 132. RY*( 5) C 4 0.00126 0.00126 -0.00000 133. RY*( 6) C 4 0.00079 0.00078 -0.00001 134. RY*( 7) C 4 0.00056 0.00055 -0.00001 135. RY*( 8) C 4 0.00018 0.00018 -0.00000 136. RY*( 9) C 4 0.00018 0.00018 0.00000 137. RY*( 1) O 5 0.00273 0.00274 0.00001 138. RY*( 2) O 5 0.00246 0.00246 0.00000 139. RY*( 3) O 5 0.00122 0.00122 0.00000 140. RY*( 4) O 5 0.00067 0.00067 0.00000 141. RY*( 5) O 5 0.00015 0.00015 0.00000 142. RY*( 6) O 5 0.00005 0.00005 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 0.00000 144. RY*( 8) O 5 0.00001 0.00001 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 0.00064 0.00064 0.00000 148. RY*( 3) O 6 0.00042 0.00042 0.00000 149. RY*( 4) O 6 0.00014 0.00014 -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 0.00000 0.00000 0.00000 154. RY*( 9) O 6 0.00000 0.00000 -0.00000 155. RY*( 1) O 7 0.00279 0.00273 -0.00005 156. RY*( 2) O 7 0.00251 0.00249 -0.00002 157. RY*( 3) O 7 0.00114 0.00115 0.00001 158. RY*( 4) O 7 0.00069 0.00069 -0.00000 159. RY*( 5) O 7 0.00016 0.00016 0.00000 160. RY*( 6) O 7 0.00006 0.00005 -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 0.00200 0.00188 -0.00012 165. RY*( 2) O 8 0.00070 0.00064 -0.00006 166. RY*( 3) O 8 0.00045 0.00045 0.00000 167. RY*( 4) O 8 0.00024 0.00014 -0.00009 168. RY*( 5) O 8 0.00005 0.00004 -0.00001 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 0.00000 0.00000 -0.00000 172. RY*( 9) O 8 0.00000 0.00000 -0.00000 173. RY*( 1) C 9 0.00424 0.00428 0.00004 174. RY*( 2) C 9 0.00297 0.00297 0.00000 175. RY*( 3) C 9 0.00064 0.00064 -0.00000 176. RY*( 4) C 9 0.00014 0.00014 -0.00000 177. RY*( 5) C 9 0.00012 0.00012 -0.00000 178. RY*( 6) C 9 0.00006 0.00006 -0.00000 179. RY*( 7) C 9 0.00001 0.00001 0.00000 180. RY*( 8) C 9 0.00001 0.00001 0.00000 181. RY*( 9) C 9 0.00001 0.00001 0.00000 182. RY*( 1) H 10 0.00235 0.00235 0.00000 183. RY*( 2) H 10 0.00020 0.00020 -0.00000 184. RY*( 3) H 10 0.00013 0.00013 -0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00169 0.00167 -0.00002 187. RY*( 2) H 11 0.00022 0.00022 0.00000 188. RY*( 3) H 11 0.00015 0.00015 -0.00000 189. RY*( 4) H 11 0.00005 0.00005 -0.00000 190. RY*( 1) H 12 0.00154 0.00153 -0.00001 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 0.00441 0.00441 0.00000 195. RY*( 2) C 13 0.00290 0.00290 0.00000 196. RY*( 3) C 13 0.00064 0.00064 0.00000 197. RY*( 4) C 13 0.00014 0.00014 -0.00000 198. RY*( 5) C 13 0.00011 0.00011 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 0.00001 0.00001 0.00000 202. RY*( 9) C 13 0.00001 0.00001 0.00000 203. RY*( 1) H 14 0.00227 0.00227 -0.00000 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 0.00004 0.00004 -0.00000 207. RY*( 1) H 15 0.00153 0.00153 -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 0.00161 0.00159 -0.00001 212. RY*( 2) H 16 0.00020 0.00020 -0.00000 213. RY*( 3) H 16 0.00015 0.00015 0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00763 0.00763 0.00000 216. RY*( 2) H 17 0.00019 0.00019 0.00000 217. RY*( 3) H 17 0.00011 0.00011 0.00000 218. RY*( 4) H 17 0.00006 0.00006 -0.00000 219. RY*( 1) H 18 0.00417 0.00417 -0.00000 220. RY*( 2) H 18 0.00018 0.00018 0.00000 221. RY*( 3) H 18 0.00011 0.00011 0.00000 222. RY*( 4) H 18 0.00004 0.00004 -0.00000 223. RY*( 1) C 19 0.01972 0.01972 0.00000 224. RY*( 2) C 19 0.01270 0.01270 -0.00000 225. RY*( 3) C 19 0.00673 0.00673 0.00000 226. RY*( 4) C 19 0.00359 0.00359 0.00000 227. RY*( 5) C 19 0.00307 0.00307 0.00000 228. RY*( 6) C 19 0.00249 0.00249 -0.00000 229. RY*( 7) C 19 0.00113 0.00113 -0.00000 230. RY*( 8) C 19 0.00034 0.00034 0.00000 231. RY*( 9) C 19 0.00005 0.00005 0.00000 232. RY*( 1) C 20 0.00328 0.00328 -0.00000 233. RY*( 2) C 20 0.00254 0.00254 -0.00000 234. RY*( 3) C 20 0.00105 0.00104 -0.00000 235. RY*( 4) C 20 0.00060 0.00060 -0.00000 236. RY*( 5) C 20 0.00030 0.00030 -0.00000 237. RY*( 6) C 20 0.00012 0.00012 0.00000 238. RY*( 7) C 20 0.00007 0.00007 -0.00000 239. RY*( 8) C 20 0.00005 0.00005 0.00000 240. RY*( 9) C 20 0.00004 0.00004 0.00000 241. RY*( 1) C 21 0.00408 0.00408 -0.00000 242. RY*( 2) C 21 0.00347 0.00346 -0.00000 243. RY*( 3) C 21 0.00195 0.00195 -0.00000 244. RY*( 4) C 21 0.00164 0.00164 -0.00000 245. RY*( 5) C 21 0.00089 0.00089 0.00000 246. RY*( 6) C 21 0.00037 0.00037 -0.00000 247. RY*( 7) C 21 0.00025 0.00025 -0.00000 248. RY*( 8) C 21 0.00008 0.00008 -0.00000 249. RY*( 9) C 21 0.00003 0.00003 -0.00000 250. RY*( 1) C 22 0.00506 0.00506 0.00000 251. RY*( 2) C 22 0.00237 0.00237 0.00000 252. RY*( 3) C 22 0.00113 0.00113 -0.00000 253. RY*( 4) C 22 0.00064 0.00064 0.00000 254. RY*( 5) C 22 0.00041 0.00041 -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 0.00001 0.00001 -0.00000 259. RY*( 1) C 23 0.00444 0.00444 -0.00000 260. RY*( 2) C 23 0.00202 0.00202 -0.00000 261. RY*( 3) C 23 0.00115 0.00115 -0.00000 262. RY*( 4) C 23 0.00086 0.00086 0.00000 263. RY*( 5) C 23 0.00029 0.00029 -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 0.00001 0.00001 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 0.00000 268. RY*( 1) C 24 0.00441 0.00441 0.00000 269. RY*( 2) C 24 0.00175 0.00175 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 0.00230 0.00230 -0.00000 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 0.00226 0.00226 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 0.00566 0.00566 0.00000 286. RY*( 2) H 27 0.00022 0.00022 -0.00000 287. RY*( 3) H 27 0.00018 0.00018 -0.00000 288. RY*( 4) H 27 0.00003 0.00003 -0.00000 289. RY*( 1) H 28 0.00211 0.00211 -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 0.00003 0.00003 -0.00000 293. RY*( 1) H 29 0.00244 0.00244 0.00000 294. RY*( 2) H 29 0.00020 0.00020 0.00000 295. RY*( 3) H 29 0.00018 0.00018 -0.00000 296. RY*( 4) H 29 0.00006 0.00006 -0.00000 297. RY*( 1) H 30 0.00158 0.00158 -0.00000 298. RY*( 2) H 30 0.00020 0.00020 0.00000 299. RY*( 3) H 30 0.00010 0.00010 -0.00000 300. RY*( 4) H 30 0.00003 0.00003 -0.00000 301. RY*( 1) H 31 0.00193 0.00193 -0.00000 302. RY*( 2) H 31 0.00020 0.00020 -0.00000 303. RY*( 3) H 31 0.00014 0.00014 -0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00249 0.00249 -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 0.00191 0.00191 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 0.00243 0.00243 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 0.00228 0.00228 -0.00000 318. RY*( 2) O 35 0.00197 0.00197 0.00000 319. RY*( 3) O 35 0.00118 0.00118 0.00000 320. RY*( 4) O 35 0.00033 0.00033 0.00000 321. RY*( 5) O 35 0.00017 0.00017 -0.00000 322. RY*( 6) O 35 0.00009 0.00009 0.00000 323. RY*( 7) O 35 0.00001 0.00001 0.00000 324. RY*( 8) O 35 0.00002 0.00002 0.00000 325. RY*( 9) O 35 0.00002 0.00002 0.00000 326. RY*( 1) O 36 0.00210 0.00210 -0.00000 327. RY*( 2) O 36 0.00072 0.00072 -0.00000 328. RY*( 3) O 36 0.00034 0.00034 0.00000 329. RY*( 4) O 36 0.00028 0.00028 -0.00000 330. RY*( 5) O 36 0.00006 0.00006 -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 0.00000 0.00000 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 -0.00000 335. RY*( 1) C 37 0.02004 0.02004 -0.00000 336. RY*( 2) C 37 0.01269 0.01267 -0.00001 337. RY*( 3) C 37 0.00659 0.00660 0.00000 338. RY*( 4) C 37 0.00373 0.00368 -0.00005 339. RY*( 5) C 37 0.00324 0.00314 -0.00010 340. RY*( 6) C 37 0.00252 0.00244 -0.00008 341. RY*( 7) C 37 0.00109 0.00101 -0.00008 342. RY*( 8) C 37 0.00040 0.00034 -0.00006 343. RY*( 9) C 37 0.00005 0.00005 -0.00000 344. RY*( 1) C 38 0.00330 0.00329 -0.00001 345. RY*( 2) C 38 0.00257 0.00255 -0.00002 346. RY*( 3) C 38 0.00103 0.00095 -0.00008 347. RY*( 4) C 38 0.00064 0.00058 -0.00007 348. RY*( 5) C 38 0.00030 0.00029 -0.00001 349. RY*( 6) C 38 0.00012 0.00012 -0.00001 350. RY*( 7) C 38 0.00008 0.00006 -0.00001 351. RY*( 8) C 38 0.00005 0.00003 -0.00002 352. RY*( 9) C 38 0.00004 0.00004 -0.00000 353. RY*( 1) C 39 0.00400 0.00399 -0.00001 354. RY*( 2) C 39 0.00350 0.00345 -0.00006 355. RY*( 3) C 39 0.00185 0.00184 -0.00001 356. RY*( 4) C 39 0.00123 0.00109 -0.00014 357. RY*( 5) C 39 0.00093 0.00092 -0.00001 358. RY*( 6) C 39 0.00031 0.00028 -0.00004 359. RY*( 7) C 39 0.00024 0.00024 -0.00000 360. RY*( 8) C 39 0.00005 0.00004 -0.00001 361. RY*( 9) C 39 0.00002 0.00002 -0.00000 362. RY*( 1) C 40 0.00505 0.00505 0.00000 363. RY*( 2) C 40 0.00236 0.00236 -0.00001 364. RY*( 3) C 40 0.00113 0.00113 -0.00000 365. RY*( 4) C 40 0.00066 0.00066 0.00000 366. RY*( 5) C 40 0.00040 0.00040 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 -0.00000 368. RY*( 7) C 40 0.00003 0.00003 0.00000 369. RY*( 8) C 40 0.00002 0.00002 -0.00000 370. RY*( 9) C 40 0.00001 0.00001 -0.00000 371. RY*( 1) C 41 0.00448 0.00449 0.00001 372. RY*( 2) C 41 0.00201 0.00200 -0.00001 373. RY*( 3) C 41 0.00115 0.00115 0.00000 374. RY*( 4) C 41 0.00088 0.00087 -0.00000 375. RY*( 5) C 41 0.00030 0.00030 -0.00000 376. RY*( 6) C 41 0.00011 0.00011 -0.00000 377. RY*( 7) C 41 0.00008 0.00008 -0.00000 378. RY*( 8) C 41 0.00002 0.00002 -0.00000 379. RY*( 9) C 41 0.00001 0.00001 -0.00000 380. RY*( 1) C 42 0.00446 0.00447 0.00001 381. RY*( 2) C 42 0.00175 0.00175 0.00000 382. RY*( 3) C 42 0.00099 0.00099 -0.00000 383. RY*( 4) C 42 0.00056 0.00056 -0.00000 384. RY*( 5) C 42 0.00032 0.00031 -0.00000 385. RY*( 6) C 42 0.00017 0.00017 -0.00000 386. RY*( 7) C 42 0.00005 0.00005 -0.00000 387. RY*( 8) C 42 0.00002 0.00002 -0.00000 388. RY*( 9) C 42 0.00002 0.00002 -0.00000 389. RY*( 1) H 43 0.00231 0.00229 -0.00002 390. RY*( 2) H 43 0.00019 0.00019 0.00000 391. RY*( 3) H 43 0.00012 0.00011 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 -0.00000 393. RY*( 1) H 44 0.00225 0.00224 -0.00001 394. RY*( 2) H 44 0.00017 0.00017 -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 0.00301 0.00261 -0.00040 398. RY*( 2) H 45 0.00021 0.00019 -0.00001 399. RY*( 3) H 45 0.00016 0.00013 -0.00003 400. RY*( 4) H 45 0.00003 0.00002 -0.00000 401. RY*( 1) H 46 0.00215 0.00215 -0.00000 402. RY*( 2) H 46 0.00019 0.00018 -0.00000 403. RY*( 3) H 46 0.00015 0.00015 -0.00000 404. RY*( 4) H 46 0.00004 0.00004 0.00000 405. RY*( 1) H 47 0.00459 0.00180 -0.00279 406. RY*( 2) H 47 0.00021 0.00019 -0.00002 407. RY*( 3) H 47 0.00018 0.00017 -0.00001 408. RY*( 4) H 47 0.00007 0.00005 -0.00003 409. RY*( 1) H 48 0.00139 0.00137 -0.00003 410. RY*( 2) H 48 0.00021 0.00020 -0.00001 411. RY*( 3) H 48 0.00011 0.00010 -0.00001 412. RY*( 4) H 48 0.00003 0.00003 -0.00000 413. RY*( 1) H 49 0.00196 0.00195 -0.00001 414. RY*( 2) H 49 0.00020 0.00020 -0.00000 415. RY*( 3) H 49 0.00013 0.00014 0.00000 416. RY*( 4) H 49 0.00004 0.00004 -0.00000 417. RY*( 1) H 50 0.00246 0.00245 -0.00001 418. RY*( 2) H 50 0.00019 0.00019 -0.00000 419. RY*( 3) H 50 0.00012 0.00012 0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00191 0.00190 -0.00001 422. RY*( 2) H 51 0.00019 0.00019 -0.00000 423. RY*( 3) H 51 0.00013 0.00013 0.00000 424. RY*( 4) H 51 0.00004 0.00004 -0.00000 425. RY*( 1) H 52 0.00245 0.00245 0.00000 426. RY*( 2) H 52 0.00019 0.00019 -0.00000 427. RY*( 3) H 52 0.00012 0.00012 -0.00000 428. RY*( 4) H 52 0.00004 0.00004 -0.00000 429. RY*( 1) O 53 0.00230 0.00230 -0.00000 430. RY*( 2) O 53 0.00197 0.00196 -0.00002 431. RY*( 3) O 53 0.00119 0.00120 0.00001 432. RY*( 4) O 53 0.00034 0.00033 -0.00000 433. RY*( 5) O 53 0.00016 0.00016 -0.00000 434. RY*( 6) O 53 0.00009 0.00009 -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 0.00212 0.00211 -0.00000 439. RY*( 2) O 54 0.00065 0.00064 -0.00001 440. RY*( 3) O 54 0.00035 0.00034 -0.00000 441. RY*( 4) O 54 0.00020 0.00020 -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 0.07969 0.07992 0.00023 448. BD*( 1) C 1 O 7 0.09359 0.09397 0.00038 449. BD*( 1) C 1 O 8 0.01930 0.01922 -0.00008 450. BD*( 2) C 1 O 8 0.20991 0.20968 -0.00024 451. BD*( 1) C 2 C 3 0.08316 0.08317 0.00000 452. BD*( 1) C 2 O 7 0.04498 0.04495 -0.00003 453. BD*( 1) C 2 C 13 0.01068 0.01069 0.00001 454. BD*( 1) C 2 H 18 0.02855 0.02855 0.00000 455. BD*( 1) C 3 O 5 0.10074 0.10074 0.00000 456. BD*( 1) C 3 O 6 0.01854 0.01854 0.00000 457. BD*( 2) C 3 O 6 0.19417 0.19428 0.00010 458. BD*( 1) C 4 O 5 0.04335 0.04336 0.00001 459. BD*( 1) C 4 C 9 0.01113 0.01113 -0.00000 460. BD*( 1) C 4 H 17 0.03208 0.03209 0.00001 461. BD*( 1) C 9 H 10 0.00749 0.00750 0.00001 462. BD*( 1) C 9 H 11 0.00430 0.00429 -0.00001 463. BD*( 1) C 9 H 12 0.00584 0.00584 0.00000 464. BD*( 1) C 13 H 14 0.00744 0.00744 0.00000 465. BD*( 1) C 13 H 15 0.00426 0.00426 0.00000 466. BD*( 1) C 13 H 16 0.00602 0.00601 -0.00000 467. BD*( 1) C 19 C 20 0.05939 0.05939 0.00000 468. BD*( 1) C 19 O 35 0.09699 0.09698 -0.00000 469. BD*( 1) C 19 O 36 0.02215 0.02215 0.00000 470. BD*( 2) C 19 O 36 0.21781 0.21781 -0.00000 471. BD*( 1) C 20 C 22 0.01635 0.01635 0.00000 472. BD*( 1) C 20 H 25 0.00912 0.00912 -0.00000 473. BD*( 1) C 20 H 29 0.01562 0.01562 -0.00000 474. BD*( 1) C 21 C 23 0.02209 0.02209 -0.00000 475. BD*( 1) C 21 H 27 0.02347 0.02347 0.00000 476. BD*( 1) C 21 H 30 0.01174 0.01174 -0.00000 477. BD*( 1) C 21 O 35 0.03064 0.03064 -0.00000 478. BD*( 1) C 22 C 24 0.01520 0.01520 0.00000 479. BD*( 1) C 22 H 26 0.01363 0.01363 0.00000 480. BD*( 1) C 22 H 31 0.01054 0.01054 -0.00000 481. BD*( 1) C 23 C 24 0.01685 0.01685 -0.00000 482. BD*( 1) C 23 H 28 0.01302 0.01302 0.00000 483. BD*( 1) C 23 H 32 0.01327 0.01327 -0.00000 484. BD*( 1) C 24 H 33 0.01118 0.01118 0.00000 485. BD*( 1) C 24 H 34 0.01598 0.01598 -0.00000 486. BD*( 1) C 37 C 38 0.06064 0.06064 -0.00001 487. BD*( 1) C 37 O 53 0.10029 0.10026 -0.00002 488. BD*( 1) C 37 O 54 0.02159 0.02157 -0.00001 489. BD*( 2) C 37 O 54 0.21034 0.21025 -0.00009 490. BD*( 1) C 38 C 40 0.01643 0.01626 -0.00017 491. BD*( 1) C 38 H 43 0.00911 0.00909 -0.00003 492. BD*( 1) C 38 H 47 0.01689 0.01064 -0.00624 493. BD*( 1) C 39 C 41 0.02241 0.02210 -0.00031 494. BD*( 1) C 39 H 45 0.02106 0.01833 -0.00273 495. BD*( 1) C 39 H 48 0.01207 0.01207 -0.00000 496. BD*( 1) C 39 O 53 0.03009 0.03005 -0.00004 497. BD*( 1) C 40 C 42 0.01535 0.01535 -0.00000 498. BD*( 1) C 40 H 44 0.01369 0.01362 -0.00007 499. BD*( 1) C 40 H 49 0.01067 0.01064 -0.00003 500. BD*( 1) C 41 C 42 0.01682 0.01682 -0.00000 501. BD*( 1) C 41 H 46 0.01307 0.01306 -0.00001 502. BD*( 1) C 41 H 50 0.01317 0.01312 -0.00005 503. BD*( 1) C 42 H 51 0.01118 0.01117 -0.00001 504. BD*( 1) C 42 H 52 0.01598 0.01598 -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 Wed Oct 23 21:24:40 2024, MaxMem= 104857600 cpu: 21.8 elap: 1.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: NGot= 104857600 LenX= 104280428 LenY= 103998998 Requested convergence on RMS density matrix=1.00D-08 within 1 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 1 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.30160109650 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=2.67D-02 OVMax= 1.17D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.30160110 A.U. after 2 cycles NFock= 1 Conv=0.40D-03 -V/T= 2.0065 KE= 1.295850376313D+03 PE=-8.203627217224D+03 EE= 3.025651965886D+03 Leave Link 502 at Wed Oct 23 21:25:02 2024, MaxMem= 104857600 cpu: 354.7 elap: 22.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.301601096 Total SCF energy : -1304.311840619 ------------------- Energy change : 0.010240 a.u., 6.425 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Oct 23 21:25:02 2024, MaxMem= 104857600 cpu: 0.7 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Leave Link 607 at Wed Oct 23 21:25:02 2024, MaxMem= 104857600 cpu: 0.9 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l9999.exe) This type of calculation cannot be archived. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 1 hours 13 minutes 1.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 35.4 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 23 21:25:03 2024.