Entering Gaussian System, Link 0=g16 Initial command: /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe "/tmpu/joaqbf_g/joaqbf/Gau-35883.inp" -scrdir="/tmpu/joaqbf_g/joaqbf/" Entering Link 1 = /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l1.exe PID= 35884. 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 27-Nov-2024 ****************************************** %chk=NMR-C-2-4_NBO.chk %nprocshared=16 Will use up to 16 processors via shared memory. -------------------------------------------------- #p wb97xd/cc-pvdz geom=check guess=read pop=NBODel -------------------------------------------------- 1/29=2,38=1,172=1/1; 2/12=2,40=1/2; 3/5=16,11=2,14=-4,25=1,30=1,74=-58,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1,40=12/1,7(2); 5/5=2,7=1,13=1,38=1,48=100000/2; 6/7=2,8=2,9=2,10=2,28=1,40=4/7; 6/7=2,8=2,9=2,10=2,28=1,40=3/7(-2); 99/5=1,9=1/99; Leave Link 1 at Wed Nov 27 21:53:23 2024, MaxMem= 0 cpu: 4.6 elap: 0.3 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l101.exe) ----- title ----- Structure from the checkpoint file: "NMR-C-2-4_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in chk file. C,0,-0.663188,2.896685,-0.502319 C,0,-0.1364,1.808532,1.58767 C,0,0.005857,0.475052,0.86248 C,0,0.257052,1.842848,-1.11029 O,0,0.090622,0.54039,-0.473116 O,0,0.074212,-0.587491,1.430577 O,0,-0.899421,2.769057,0.822441 O,0,-1.119815,3.813543,-1.122716 C,0,0.025155,1.65328,-2.595083 H,0,-0.99236,1.304827,-2.771611 H,0,0.161181,2.607686,-3.103572 H,0,0.740665,0.930476,-2.990805 C,0,-0.820493,1.674632,2.934467 H,0,-1.84515,1.329156,2.791686 H,0,-0.284129,0.956413,3.554275 H,0,-0.838573,2.644175,3.434029 H,0,1.28971,2.15281,-0.911945 H,0,0.883831,2.192287,1.706567 C,0,3.619303,0.434287,0.366379 C,0,3.974775,-0.631067,1.387091 C,0,4.799546,-0.921439,-1.267295 C,0,3.264901,-1.995784,1.141593 C,0,3.926136,-2.177586,-1.369769 C,0,2.819501,-2.247589,-0.306712 H,0,3.697399,-0.228186,2.359778 H,0,3.925333,-2.799327,1.483095 H,0,5.615025,-1.05982,-0.553851 H,0,4.588814,-3.04774,-1.295981 H,0,5.060647,-0.761203,1.392467 H,0,5.244473,-0.670713,-2.22957 H,0,2.369518,-2.02716,1.764505 H,0,3.461302,-2.21941,-2.359013 H,0,2.342829,-3.230664,-0.359419 H,0,2.0356,-1.527743,-0.557457 O,0,4.043295,0.256541,-0.908281 O,0,2.976283,1.424002,0.623855 C,0,-3.45261,-0.069061,-0.63966 C,0,-4.348213,-1.147741,-1.229377 C,0,-3.555883,-1.317541,1.445663 C,0,-3.691147,-2.56018,-1.289294 C,0,-2.728093,-2.563288,1.121124 C,0,-2.464896,-2.743479,-0.381572 H,0,-4.609765,-0.803345,-2.22856 H,0,-4.447606,-3.315964,-1.054315 H,0,-4.62358,-1.492851,1.289826 H,0,-3.264406,-3.430278,1.525194 H,0,-5.27602,-1.182707,-0.651475 H,0,-3.419909,-1.019085,2.484645 H,0,-3.379126,-2.747862,-2.319703 H,0,-1.766973,-2.499642,1.63517 H,0,-2.04507,-3.739758,-0.549469 H,0,-1.686743,-2.036195,-0.684474 O,0,-3.140453,-0.165396,0.681929 O,0,-3.015313,0.856661,-1.271013 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 Nov 27 21:53:23 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= 9.81D-17 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663188 2.896685 -0.502319 2 6 0 -0.136400 1.808532 1.587670 3 6 0 0.005857 0.475052 0.862480 4 6 0 0.257052 1.842848 -1.110290 5 8 0 0.090622 0.540390 -0.473116 6 8 0 0.074212 -0.587491 1.430577 7 8 0 -0.899421 2.769057 0.822441 8 8 0 -1.119815 3.813543 -1.122716 9 6 0 0.025155 1.653280 -2.595083 10 1 0 -0.992360 1.304827 -2.771611 11 1 0 0.161181 2.607686 -3.103572 12 1 0 0.740665 0.930476 -2.990805 13 6 0 -0.820493 1.674632 2.934467 14 1 0 -1.845150 1.329156 2.791686 15 1 0 -0.284129 0.956413 3.554275 16 1 0 -0.838573 2.644175 3.434029 17 1 0 1.289710 2.152810 -0.911945 18 1 0 0.883831 2.192287 1.706567 19 6 0 3.619303 0.434287 0.366379 20 6 0 3.974775 -0.631067 1.387091 21 6 0 4.799546 -0.921439 -1.267295 22 6 0 3.264901 -1.995784 1.141593 23 6 0 3.926136 -2.177586 -1.369769 24 6 0 2.819501 -2.247589 -0.306712 25 1 0 3.697399 -0.228186 2.359778 26 1 0 3.925333 -2.799327 1.483095 27 1 0 5.615025 -1.059820 -0.553851 28 1 0 4.588814 -3.047740 -1.295981 29 1 0 5.060647 -0.761203 1.392467 30 1 0 5.244473 -0.670713 -2.229570 31 1 0 2.369518 -2.027160 1.764505 32 1 0 3.461302 -2.219410 -2.359013 33 1 0 2.342829 -3.230664 -0.359419 34 1 0 2.035600 -1.527743 -0.557457 35 8 0 4.043295 0.256541 -0.908281 36 8 0 2.976283 1.424002 0.623855 37 6 0 -3.452610 -0.069061 -0.639660 38 6 0 -4.348213 -1.147741 -1.229377 39 6 0 -3.555883 -1.317541 1.445663 40 6 0 -3.691147 -2.560180 -1.289294 41 6 0 -2.728093 -2.563288 1.121124 42 6 0 -2.464896 -2.743479 -0.381572 43 1 0 -4.609765 -0.803345 -2.228560 44 1 0 -4.447606 -3.315964 -1.054315 45 1 0 -4.623580 -1.492851 1.289826 46 1 0 -3.264406 -3.430278 1.525194 47 1 0 -5.276020 -1.182707 -0.651475 48 1 0 -3.419909 -1.019085 2.484645 49 1 0 -3.379126 -2.747862 -2.319703 50 1 0 -1.766973 -2.499642 1.635170 51 1 0 -2.045070 -3.739758 -0.549469 52 1 0 -1.686743 -2.036195 -0.684474 53 8 0 -3.140453 -0.165396 0.681929 54 8 0 -3.015313 0.856661 -1.271013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2659137 0.1410448 0.1204249 Leave Link 202 at Wed Nov 27 21:53:23 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 2659.5503372129 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= -0.0469781891 Hartrees. Nuclear repulsion after empirical dispersion term = 2659.5033590238 Hartrees. Leave Link 301 at Wed Nov 27 21:53:23 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= 2.37D-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= 529 527 528 528 529 MxSgAt= 54 MxSgA2= 54. Leave Link 302 at Wed Nov 27 21:53:24 2024, MaxMem= 104857600 cpu: 16.8 elap: 1.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Nov 27 21:53:24 2024, MaxMem= 104857600 cpu: 1.9 elap: 0.2 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l401.exe) Initial guess from the checkpoint file: "NMR-C-2-4_NBO.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Nov 27 21:53:25 2024, MaxMem= 104857600 cpu: 11.8 elap: 0.8 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104280314 LenY= 103998884 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -1304.30797837661 DIIS: error= 3.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1304.30797837661 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-05 BMatP= 6.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=3.59D-05 MaxDP=3.21D-03 OVMax= 6.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 1.00D+00 E= -1304.30803726349 Delta-E= -0.000058886883 Rises=F Damp=F DIIS: error= 3.76D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1304.30803726349 IErMin= 1 ErrMin= 3.02D-04 ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-05 BMatP= 6.95D-05 IDIUse=3 WtCom= 3.40D-01 WtEn= 6.60D-01 Coeff-Com: 0.534D+00 0.466D+00 Coeff-En: 0.145D+00 0.855D+00 Coeff: 0.277D+00 0.723D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=3.22D-03 DE=-5.89D-05 OVMax= 3.77D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.20D-05 CP: 1.00D+00 8.55D-01 E= -1304.30806454787 Delta-E= -0.000027284380 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1304.30806454787 IErMin= 3 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 6.95D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: -0.999D-01 0.452D+00 0.648D+00 Coeff-En: 0.000D+00 0.384D+00 0.616D+00 Coeff: -0.996D-01 0.452D+00 0.648D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.38D-03 DE=-2.73D-05 OVMax= 1.88D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.23D-06 CP: 1.00D+00 1.08D+00 7.40D-01 E= -1304.30810595597 Delta-E= -0.000041408096 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1304.30810595597 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 5.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-01 0.159D+00 0.292D+00 0.643D+00 Coeff: -0.939D-01 0.159D+00 0.292D+00 0.643D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.84D-06 MaxDP=1.35D-04 DE=-4.14D-05 OVMax= 3.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 1.11D+00 7.79D-01 8.05D-01 E= -1304.30810652563 Delta-E= -0.000000569657 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1304.30810652563 IErMin= 5 ErrMin= 4.51D-06 ErrMax= 4.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 5.55D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-01 0.364D-01 0.778D-01 0.233D+00 0.683D+00 Coeff: -0.298D-01 0.364D-01 0.778D-01 0.233D+00 0.683D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=3.86D-07 MaxDP=2.73D-05 DE=-5.70D-07 OVMax= 7.62D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 1.11D+00 7.84D-01 8.50D-01 1.09D+00 E= -1304.30810654852 Delta-E= -0.000000022898 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1304.30810654852 IErMin= 6 ErrMin= 1.93D-06 ErrMax= 1.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 2.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.962D-02-0.222D-01-0.355D-01-0.563D-01 0.284D+00 0.820D+00 Coeff: 0.962D-02-0.222D-01-0.355D-01-0.563D-01 0.284D+00 0.820D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=2.18D-07 MaxDP=9.99D-06 DE=-2.29D-08 OVMax= 4.82D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 1.12D+00 7.87D-01 8.79D-01 1.22D+00 CP: 9.39D-01 E= -1304.30810655362 Delta-E= -0.000000005098 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1304.30810655362 IErMin= 7 ErrMin= 5.96D-07 ErrMax= 5.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 4.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-02-0.119D-01-0.198D-01-0.365D-01 0.103D+00 0.379D+00 Coeff-Com: 0.581D+00 Coeff: 0.581D-02-0.119D-01-0.198D-01-0.365D-01 0.103D+00 0.379D+00 Coeff: 0.581D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=3.04D-06 DE=-5.10D-09 OVMax= 5.40D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 1.12D+00 7.88D-01 8.82D-01 1.24D+00 CP: 9.78D-01 9.24D-01 E= -1304.30810655397 Delta-E= -0.000000000344 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1304.30810655397 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-11 BMatP= 3.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.171D-02-0.287D-02-0.666D-02 0.270D-02 0.354D-01 Coeff-Com: 0.234D+00 0.738D+00 Coeff: 0.987D-03-0.171D-02-0.287D-02-0.666D-02 0.270D-02 0.354D-01 Coeff: 0.234D+00 0.738D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=1.36D-06 DE=-3.44D-10 OVMax= 2.69D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 1.12D+00 7.88D-01 8.83D-01 1.25D+00 CP: 9.90D-01 1.03D+00 1.01D+00 E= -1304.30810655399 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 6.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1304.30810655399 IErMin= 9 ErrMin= 6.90D-08 ErrMax= 6.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-12 BMatP= 3.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D-03 0.148D-02 0.251D-02 0.386D-02-0.176D-01-0.561D-01 Coeff-Com: -0.144D-01 0.315D+00 0.766D+00 Coeff: -0.666D-03 0.148D-02 0.251D-02 0.386D-02-0.176D-01-0.561D-01 Coeff: -0.144D-01 0.315D+00 0.766D+00 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=8.62D-09 MaxDP=5.05D-07 DE=-2.50D-11 OVMax= 1.63D-06 SCF Done: E(RwB97XD) = -1304.30810655 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0065 KE= 1.295912949907D+03 PE=-8.367649380208D+03 EE= 3.107924964723D+03 Leave Link 502 at Wed Nov 27 21:56:21 2024, MaxMem= 104857600 cpu: 2814.3 elap: 176.2 (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 -- -19.31045 -19.30832 -19.30027 -19.29765 -19.25459 Alpha occ. eigenvalues -- -19.25016 -19.24178 -19.23516 -10.43434 -10.42792 Alpha occ. eigenvalues -- -10.42207 -10.41515 -10.36632 -10.36567 -10.36126 Alpha occ. eigenvalues -- -10.35714 -10.31815 -10.31257 -10.31078 -10.31017 Alpha occ. eigenvalues -- -10.30940 -10.30193 -10.29991 -10.29945 -10.29114 Alpha occ. eigenvalues -- -10.28223 -1.21668 -1.20821 -1.19635 -1.18627 Alpha occ. eigenvalues -- -1.12556 -1.12201 -1.11510 -1.11391 -0.92165 Alpha occ. eigenvalues -- -0.91724 -0.88855 -0.88129 -0.87322 -0.87098 Alpha occ. eigenvalues -- -0.81323 -0.80610 -0.76384 -0.75717 -0.75682 Alpha occ. eigenvalues -- -0.75093 -0.70722 -0.68209 -0.67718 -0.65309 Alpha occ. eigenvalues -- -0.65053 -0.64474 -0.61893 -0.60565 -0.59755 Alpha occ. eigenvalues -- -0.59593 -0.59175 -0.58394 -0.56703 -0.55996 Alpha occ. eigenvalues -- -0.55765 -0.53747 -0.53046 -0.52747 -0.52566 Alpha occ. eigenvalues -- -0.51704 -0.51648 -0.51241 -0.50693 -0.50468 Alpha occ. eigenvalues -- -0.50070 -0.49597 -0.49493 -0.49131 -0.48773 Alpha occ. eigenvalues -- -0.48582 -0.47948 -0.47070 -0.46887 -0.46347 Alpha occ. eigenvalues -- -0.46098 -0.44465 -0.43987 -0.43574 -0.42943 Alpha occ. eigenvalues -- -0.42123 -0.41847 -0.41542 -0.41410 -0.41137 Alpha occ. eigenvalues -- -0.40813 -0.40679 -0.38787 -0.38160 -0.37913 Alpha occ. eigenvalues -- -0.36925 -0.35734 -0.34488 -0.34317 -0.33372 Alpha virt. eigenvalues -- 0.07333 0.08466 0.08826 0.09768 0.11609 Alpha virt. eigenvalues -- 0.12386 0.13888 0.14781 0.15766 0.16295 Alpha virt. eigenvalues -- 0.16812 0.17463 0.17645 0.18645 0.18962 Alpha virt. eigenvalues -- 0.19203 0.19638 0.19969 0.20149 0.20506 Alpha virt. eigenvalues -- 0.20827 0.21326 0.21833 0.21931 0.22427 Alpha virt. eigenvalues -- 0.22910 0.23116 0.23952 0.24097 0.24138 Alpha virt. eigenvalues -- 0.24467 0.25034 0.25729 0.26891 0.27160 Alpha virt. eigenvalues -- 0.27606 0.27727 0.28662 0.30274 0.30699 Alpha virt. eigenvalues -- 0.31196 0.31323 0.31441 0.31613 0.31859 Alpha virt. eigenvalues -- 0.32152 0.32569 0.35743 0.36241 0.36619 Alpha virt. eigenvalues -- 0.38943 0.39927 0.41138 0.43205 0.43686 Alpha virt. eigenvalues -- 0.44133 0.45422 0.45654 0.46893 0.48302 Alpha virt. eigenvalues -- 0.49490 0.49966 0.50798 0.51653 0.51961 Alpha virt. eigenvalues -- 0.52390 0.52842 0.53739 0.53951 0.54915 Alpha virt. eigenvalues -- 0.54994 0.55443 0.56099 0.56620 0.57118 Alpha virt. eigenvalues -- 0.58062 0.58862 0.59471 0.60598 0.61016 Alpha virt. eigenvalues -- 0.61649 0.62479 0.63395 0.64015 0.64646 Alpha virt. eigenvalues -- 0.64918 0.65816 0.66321 0.66347 0.66918 Alpha virt. eigenvalues -- 0.67678 0.68197 0.68589 0.68849 0.69442 Alpha virt. eigenvalues -- 0.69686 0.70041 0.70308 0.70517 0.70890 Alpha virt. eigenvalues -- 0.71075 0.71672 0.72017 0.72288 0.73090 Alpha virt. eigenvalues -- 0.73400 0.73544 0.74197 0.74429 0.74692 Alpha virt. eigenvalues -- 0.74915 0.75061 0.75234 0.75477 0.75695 Alpha virt. eigenvalues -- 0.75929 0.76587 0.76645 0.77027 0.77460 Alpha virt. eigenvalues -- 0.77477 0.78255 0.78470 0.78893 0.79135 Alpha virt. eigenvalues -- 0.79485 0.80438 0.80857 0.81242 0.81942 Alpha virt. eigenvalues -- 0.82986 0.84405 0.84561 0.84922 0.86654 Alpha virt. eigenvalues -- 0.87096 0.87762 0.89236 0.89438 0.90449 Alpha virt. eigenvalues -- 0.90798 0.93883 0.95515 0.96012 0.96902 Alpha virt. eigenvalues -- 0.97493 0.97992 0.99185 1.02788 1.04395 Alpha virt. eigenvalues -- 1.05269 1.05816 1.08581 1.09335 1.11174 Alpha virt. eigenvalues -- 1.11968 1.12908 1.14219 1.14403 1.15588 Alpha virt. eigenvalues -- 1.15801 1.16454 1.17828 1.18370 1.19658 Alpha virt. eigenvalues -- 1.20097 1.20785 1.21784 1.22439 1.23593 Alpha virt. eigenvalues -- 1.24309 1.25462 1.25620 1.26167 1.26662 Alpha virt. eigenvalues -- 1.27310 1.28061 1.28596 1.29514 1.29774 Alpha virt. eigenvalues -- 1.31189 1.31677 1.32307 1.33010 1.33685 Alpha virt. eigenvalues -- 1.33985 1.34906 1.35962 1.36999 1.37737 Alpha virt. eigenvalues -- 1.38948 1.41492 1.42139 1.42412 1.42895 Alpha virt. eigenvalues -- 1.43753 1.44201 1.45360 1.45845 1.46315 Alpha virt. eigenvalues -- 1.48357 1.49502 1.50426 1.51035 1.51665 Alpha virt. eigenvalues -- 1.51854 1.53097 1.54399 1.55063 1.55811 Alpha virt. eigenvalues -- 1.56044 1.57043 1.58074 1.59423 1.59729 Alpha virt. eigenvalues -- 1.61050 1.61444 1.62225 1.63982 1.64575 Alpha virt. eigenvalues -- 1.64789 1.65090 1.65705 1.66010 1.68390 Alpha virt. eigenvalues -- 1.68517 1.69078 1.69271 1.69646 1.69828 Alpha virt. eigenvalues -- 1.69980 1.70598 1.71310 1.71669 1.72285 Alpha virt. eigenvalues -- 1.72531 1.73327 1.73910 1.74237 1.74458 Alpha virt. eigenvalues -- 1.74942 1.75154 1.75999 1.76332 1.76815 Alpha virt. eigenvalues -- 1.77469 1.77881 1.78278 1.78684 1.78959 Alpha virt. eigenvalues -- 1.79376 1.79965 1.80694 1.81012 1.81891 Alpha virt. eigenvalues -- 1.82117 1.82395 1.82833 1.83119 1.83269 Alpha virt. eigenvalues -- 1.83905 1.84565 1.85866 1.86009 1.86529 Alpha virt. eigenvalues -- 1.87164 1.87714 1.87781 1.88690 1.89096 Alpha virt. eigenvalues -- 1.90011 1.91234 1.91571 1.92365 1.92682 Alpha virt. eigenvalues -- 1.93122 1.94203 1.94612 1.95842 1.96684 Alpha virt. eigenvalues -- 1.97874 1.97967 1.99241 2.01844 2.02412 Alpha virt. eigenvalues -- 2.02876 2.03505 2.04086 2.04151 2.04959 Alpha virt. eigenvalues -- 2.05998 2.06355 2.06949 2.07567 2.10310 Alpha virt. eigenvalues -- 2.10383 2.11740 2.12970 2.14054 2.14732 Alpha virt. eigenvalues -- 2.15300 2.16001 2.16820 2.17700 2.18746 Alpha virt. eigenvalues -- 2.19113 2.19619 2.23049 2.23419 2.24728 Alpha virt. eigenvalues -- 2.25110 2.26115 2.26484 2.26849 2.28313 Alpha virt. eigenvalues -- 2.29934 2.30917 2.31961 2.33322 2.33670 Alpha virt. eigenvalues -- 2.34399 2.34781 2.36497 2.36661 2.37943 Alpha virt. eigenvalues -- 2.38789 2.39096 2.39747 2.40078 2.42757 Alpha virt. eigenvalues -- 2.43169 2.43816 2.45760 2.48730 2.49394 Alpha virt. eigenvalues -- 2.52126 2.53083 2.54130 2.54533 2.54732 Alpha virt. eigenvalues -- 2.55267 2.55647 2.56406 2.56856 2.58233 Alpha virt. eigenvalues -- 2.59052 2.59310 2.60221 2.61118 2.62242 Alpha virt. eigenvalues -- 2.62860 2.63498 2.65217 2.65714 2.68407 Alpha virt. eigenvalues -- 2.69468 2.69795 2.70841 2.71973 2.72302 Alpha virt. eigenvalues -- 2.74324 2.75083 2.75728 2.75968 2.76757 Alpha virt. eigenvalues -- 2.77235 2.79021 2.80296 2.80508 2.81048 Alpha virt. eigenvalues -- 2.85964 2.87319 2.92625 2.93235 2.93854 Alpha virt. eigenvalues -- 2.95282 3.02718 3.06255 3.08980 3.11975 Alpha virt. eigenvalues -- 3.12715 3.13078 3.13951 3.15441 3.17226 Alpha virt. eigenvalues -- 3.19200 3.21113 3.23036 3.24024 3.24346 Alpha virt. eigenvalues -- 3.25394 3.33580 3.44919 3.46033 3.46651 Alpha virt. eigenvalues -- 3.54903 3.57716 3.59616 3.59816 3.61109 Alpha virt. eigenvalues -- 3.63965 3.65432 3.66148 3.67711 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.265905 2 C -0.006955 3 C 0.277168 4 C -0.045315 5 O -0.262815 6 O -0.267786 7 O -0.258301 8 O -0.222976 9 C -0.005644 10 H 0.067128 11 H 0.057947 12 H 0.039445 13 C -0.009399 14 H 0.060548 15 H 0.050493 16 H 0.051316 17 H 0.087500 18 H 0.081277 19 C 0.209646 20 C -0.064597 21 C 0.120072 22 C -0.042879 23 C -0.060431 24 C -0.083252 25 H 0.053918 26 H 0.028885 27 H 0.039870 28 H 0.034325 29 H 0.052784 30 H 0.057235 31 H 0.064428 32 H 0.044671 33 H 0.033343 34 H 0.060926 35 O -0.265768 36 O -0.258984 37 C 0.195572 38 C -0.067135 39 C 0.117857 40 C -0.042133 41 C -0.053314 42 C -0.085339 43 H 0.054934 44 H 0.031011 45 H 0.036329 46 H 0.028114 47 H 0.055076 48 H 0.053912 49 H 0.046169 50 H 0.058983 51 H 0.028836 52 H 0.062207 53 O -0.273279 54 O -0.231528 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265905 2 C 0.074322 3 C 0.277168 4 C 0.042185 5 O -0.262815 6 O -0.267786 7 O -0.258301 8 O -0.222976 9 C 0.158876 13 C 0.152959 19 C 0.209646 20 C 0.042104 21 C 0.217177 22 C 0.050435 23 C 0.018565 24 C 0.011018 35 O -0.265768 36 O -0.258984 37 C 0.195572 38 C 0.042874 39 C 0.208098 40 C 0.035047 41 C 0.033783 42 C 0.005704 53 O -0.273279 54 O -0.231528 Electronic spatial extent (au): = 9940.8626 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4829 Y= -7.4828 Z= 1.2378 Tot= 7.9805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.0374 YY= -165.2274 ZZ= -146.6832 XY= 7.2649 XZ= -5.5474 YZ= 7.2166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.6119 YY= -19.5780 ZZ= -1.0339 XY= 7.2649 XZ= -5.5474 YZ= 7.2166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7283 YYY= -59.0845 ZZZ= 4.7414 XYY= 23.2426 XXY= -87.9512 XXZ= 4.5817 XZZ= 5.8598 YZZ= 7.0875 YYZ= 16.1335 XYZ= -6.0898 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6790.3679 YYYY= -3607.5381 ZZZZ= -1838.1377 XXXY= -51.5234 XXXZ= -59.6367 YYYX= 109.3543 YYYZ= 62.8865 ZZZX= -36.0372 ZZZY= 15.3104 XXYY= -1835.9053 XXZZ= -1518.4628 YYZZ= -873.6741 XXYZ= 25.8755 YYXZ= -45.0309 ZZXY= 12.8393 N-N= 2.659503359024D+03 E-N=-8.367649371260D+03 KE= 1.295912949907D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Nov 27 21:56:22 2024, MaxMem= 104857600 cpu: 6.1 elap: 0.4 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: title Storage needed: 771354 in NPA, 1020506 in NBO ( 104842480 available) GSVD: LWork= 160712 too small for GESVD, short by 23970 words or 23970 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99923 -10.30176 2 C 1 S Val( 2S) 0.76225 -0.10876 3 C 1 S Ryd( 3S) 0.00909 0.90963 4 C 1 px Val( 2p) 0.80061 -0.05787 5 C 1 px Ryd( 3p) 0.00752 0.66880 6 C 1 py Val( 2p) 0.81332 -0.00887 7 C 1 py Ryd( 3p) 0.01513 0.67750 8 C 1 pz Val( 2p) 0.69892 0.04892 9 C 1 pz Ryd( 3p) 0.00868 0.75532 10 C 1 dxy Ryd( 3d) 0.00256 1.91299 11 C 1 dxz Ryd( 3d) 0.00361 1.76034 12 C 1 dyz Ryd( 3d) 0.00388 1.91366 13 C 1 dx2y2 Ryd( 3d) 0.00258 1.69356 14 C 1 dz2 Ryd( 3d) 0.00537 1.97014 15 C 2 S Cor( 1S) 1.99896 -10.24706 16 C 2 S Val( 2S) 0.98601 -0.24082 17 C 2 S Ryd( 3S) 0.00227 1.44352 18 C 2 px Val( 2p) 1.08296 -0.09378 19 C 2 px Ryd( 3p) 0.00289 0.83861 20 C 2 py Val( 2p) 0.93370 -0.08398 21 C 2 py Ryd( 3p) 0.00400 0.66259 22 C 2 pz Val( 2p) 0.97648 -0.09376 23 C 2 pz Ryd( 3p) 0.00334 0.80776 24 C 2 dxy Ryd( 3d) 0.00117 1.88361 25 C 2 dxz Ryd( 3d) 0.00139 1.83473 26 C 2 dyz Ryd( 3d) 0.00197 1.88172 27 C 2 dx2y2 Ryd( 3d) 0.00164 1.89808 28 C 2 dz2 Ryd( 3d) 0.00149 1.89173 29 C 3 S Cor( 1S) 1.99924 -10.31375 30 C 3 S Val( 2S) 0.76648 -0.12186 31 C 3 S Ryd( 3S) 0.00931 0.92469 32 C 3 px Val( 2p) 0.74180 -0.09610 33 C 3 px Ryd( 3p) 0.00520 0.72214 34 C 3 py Val( 2p) 0.84558 0.00541 35 C 3 py Ryd( 3p) 0.02016 0.73453 36 C 3 pz Val( 2p) 0.70819 0.03776 37 C 3 pz Ryd( 3p) 0.00991 0.77289 38 C 3 dxy Ryd( 3d) 0.00338 1.64214 39 C 3 dxz Ryd( 3d) 0.00419 1.59097 40 C 3 dyz Ryd( 3d) 0.00397 2.07610 41 C 3 dx2y2 Ryd( 3d) 0.00171 1.96972 42 C 3 dz2 Ryd( 3d) 0.00457 2.05283 43 C 4 S Cor( 1S) 1.99897 -10.24337 44 C 4 S Val( 2S) 0.99542 -0.24200 45 C 4 S Ryd( 3S) 0.00222 1.43089 46 C 4 px Val( 2p) 1.19881 -0.11235 47 C 4 px Ryd( 3p) 0.00200 0.78987 48 C 4 py Val( 2p) 0.77180 -0.05236 49 C 4 py Ryd( 3p) 0.00488 0.69894 50 C 4 pz Val( 2p) 1.01846 -0.09691 51 C 4 pz Ryd( 3p) 0.00373 0.84576 52 C 4 dxy Ryd( 3d) 0.00147 1.83810 53 C 4 dxz Ryd( 3d) 0.00122 1.81011 54 C 4 dyz Ryd( 3d) 0.00222 1.86963 55 C 4 dx2y2 Ryd( 3d) 0.00127 1.96378 56 C 4 dz2 Ryd( 3d) 0.00123 1.96190 57 O 5 S Cor( 1S) 1.99970 -19.09920 58 O 5 S Val( 2S) 1.61404 -0.95021 59 O 5 S Ryd( 3S) 0.00137 2.21314 60 O 5 px Val( 2p) 1.78676 -0.38670 61 O 5 px Ryd( 3p) 0.00213 1.30040 62 O 5 py Val( 2p) 1.62878 -0.38107 63 O 5 py Ryd( 3p) 0.00236 1.45857 64 O 5 pz Val( 2p) 1.53637 -0.38872 65 O 5 pz Ryd( 3p) 0.00165 1.45644 66 O 5 dxy Ryd( 3d) 0.00063 2.81369 67 O 5 dxz Ryd( 3d) 0.00082 2.86028 68 O 5 dyz Ryd( 3d) 0.00094 3.05005 69 O 5 dx2y2 Ryd( 3d) 0.00095 2.90893 70 O 5 dz2 Ryd( 3d) 0.00133 3.24226 71 O 6 S Cor( 1S) 1.99975 -18.99319 72 O 6 S Val( 2S) 1.69227 -0.95506 73 O 6 S Ryd( 3S) 0.00094 2.21654 74 O 6 px Val( 2p) 1.47052 -0.28631 75 O 6 px Ryd( 3p) 0.00073 1.27227 76 O 6 py Val( 2p) 1.66884 -0.36688 77 O 6 py Ryd( 3p) 0.00088 1.24843 78 O 6 pz Val( 2p) 1.79142 -0.34023 79 O 6 pz Ryd( 3p) 0.00179 1.24921 80 O 6 dxy Ryd( 3d) 0.00166 2.93808 81 O 6 dxz Ryd( 3d) 0.00045 2.79585 82 O 6 dyz Ryd( 3d) 0.00138 3.23625 83 O 6 dx2y2 Ryd( 3d) 0.00097 3.13696 84 O 6 dz2 Ryd( 3d) 0.00091 2.95720 85 O 7 S Cor( 1S) 1.99971 -19.09092 86 O 7 S Val( 2S) 1.61651 -0.94079 87 O 7 S Ryd( 3S) 0.00143 2.18001 88 O 7 px Val( 2p) 1.73986 -0.38122 89 O 7 px Ryd( 3p) 0.00201 1.31243 90 O 7 py Val( 2p) 1.70503 -0.37493 91 O 7 py Ryd( 3p) 0.00272 1.38343 92 O 7 pz Val( 2p) 1.50694 -0.37058 93 O 7 pz Ryd( 3p) 0.00139 1.47933 94 O 7 dxy Ryd( 3d) 0.00105 2.90418 95 O 7 dxz Ryd( 3d) 0.00098 2.97416 96 O 7 dyz Ryd( 3d) 0.00077 3.00503 97 O 7 dx2y2 Ryd( 3d) 0.00085 2.82054 98 O 7 dz2 Ryd( 3d) 0.00108 3.18786 99 O 8 S Cor( 1S) 1.99977 -18.97344 100 O 8 S Val( 2S) 1.69422 -0.94019 101 O 8 S Ryd( 3S) 0.00102 2.16453 102 O 8 px Val( 2p) 1.52407 -0.28466 103 O 8 px Ryd( 3p) 0.00091 1.21230 104 O 8 py Val( 2p) 1.59302 -0.32632 105 O 8 py Ryd( 3p) 0.00075 1.17372 106 O 8 pz Val( 2p) 1.76205 -0.32297 107 O 8 pz Ryd( 3p) 0.00179 1.23448 108 O 8 dxy Ryd( 3d) 0.00120 3.06313 109 O 8 dxz Ryd( 3d) 0.00078 2.90568 110 O 8 dyz Ryd( 3d) 0.00121 3.17577 111 O 8 dx2y2 Ryd( 3d) 0.00148 2.99557 112 O 8 dz2 Ryd( 3d) 0.00109 2.97866 113 C 9 S Cor( 1S) 1.99933 -10.15577 114 C 9 S Val( 2S) 1.10587 -0.25059 115 C 9 S Ryd( 3S) 0.00077 1.32311 116 C 9 px Val( 2p) 1.24501 -0.08132 117 C 9 px Ryd( 3p) 0.00320 0.71287 118 C 9 py Val( 2p) 1.23590 -0.08074 119 C 9 py Ryd( 3p) 0.00337 0.70935 120 C 9 pz Val( 2p) 1.05980 -0.06730 121 C 9 pz Ryd( 3p) 0.00193 0.59283 122 C 9 dxy Ryd( 3d) 0.00038 1.97773 123 C 9 dxz Ryd( 3d) 0.00040 1.84439 124 C 9 dyz Ryd( 3d) 0.00028 1.89534 125 C 9 dx2y2 Ryd( 3d) 0.00035 1.96870 126 C 9 dz2 Ryd( 3d) 0.00062 1.91853 127 H 10 S Val( 1S) 0.75003 0.13560 128 H 10 S Ryd( 2S) 0.00258 0.55286 129 H 10 px Ryd( 2p) 0.00080 2.27219 130 H 10 py Ryd( 2p) 0.00025 1.88038 131 H 10 pz Ryd( 2p) 0.00014 1.81404 132 H 11 S Val( 1S) 0.75262 0.12145 133 H 11 S Ryd( 2S) 0.00163 0.48602 134 H 11 px Ryd( 2p) 0.00022 1.82043 135 H 11 py Ryd( 2p) 0.00070 2.18934 136 H 11 pz Ryd( 2p) 0.00030 1.88036 137 H 12 S Val( 1S) 0.77137 0.10982 138 H 12 S Ryd( 2S) 0.00177 0.48162 139 H 12 px Ryd( 2p) 0.00043 2.01129 140 H 12 py Ryd( 2p) 0.00048 2.03333 141 H 12 pz Ryd( 2p) 0.00023 1.85151 142 C 13 S Cor( 1S) 1.99934 -10.16513 143 C 13 S Val( 2S) 1.10588 -0.25892 144 C 13 S Ryd( 3S) 0.00074 1.31252 145 C 13 px Val( 2p) 1.20457 -0.08579 146 C 13 px Ryd( 3p) 0.00195 0.66364 147 C 13 py Val( 2p) 1.23635 -0.08903 148 C 13 py Ryd( 3p) 0.00399 0.71999 149 C 13 pz Val( 2p) 1.09574 -0.07908 150 C 13 pz Ryd( 3p) 0.00239 0.60974 151 C 13 dxy Ryd( 3d) 0.00032 1.89149 152 C 13 dxz Ryd( 3d) 0.00049 1.85808 153 C 13 dyz Ryd( 3d) 0.00041 1.95922 154 C 13 dx2y2 Ryd( 3d) 0.00042 1.98216 155 C 13 dz2 Ryd( 3d) 0.00039 1.86742 156 H 14 S Val( 1S) 0.76239 0.11550 157 H 14 S Ryd( 2S) 0.00306 0.55992 158 H 14 px Ryd( 2p) 0.00073 2.27976 159 H 14 py Ryd( 2p) 0.00025 1.86431 160 H 14 pz Ryd( 2p) 0.00016 1.79189 161 H 15 S Val( 1S) 0.75883 0.10868 162 H 15 S Ryd( 2S) 0.00174 0.47491 163 H 15 px Ryd( 2p) 0.00031 1.88639 164 H 15 py Ryd( 2p) 0.00053 2.02458 165 H 15 pz Ryd( 2p) 0.00036 1.93758 166 H 16 S Val( 1S) 0.76347 0.10933 167 H 16 S Ryd( 2S) 0.00154 0.46193 168 H 16 px Ryd( 2p) 0.00019 1.78961 169 H 16 py Ryd( 2p) 0.00068 2.19036 170 H 16 pz Ryd( 2p) 0.00027 1.90302 171 H 17 S Val( 1S) 0.73985 0.12194 172 H 17 S Ryd( 2S) 0.00534 0.55134 173 H 17 px Ryd( 2p) 0.00102 2.26616 174 H 17 py Ryd( 2p) 0.00017 1.88585 175 H 17 pz Ryd( 2p) 0.00015 1.99693 176 H 18 S Val( 1S) 0.74344 0.11345 177 H 18 S Ryd( 2S) 0.00347 0.52808 178 H 18 px Ryd( 2p) 0.00087 2.25569 179 H 18 py Ryd( 2p) 0.00030 1.88710 180 H 18 pz Ryd( 2p) 0.00012 1.98801 181 C 19 S Cor( 1S) 1.99926 -10.32094 182 C 19 S Val( 2S) 0.77409 -0.13317 183 C 19 S Ryd( 3S) 0.00845 0.96380 184 C 19 px Val( 2p) 0.73404 -0.06214 185 C 19 px Ryd( 3p) 0.00738 0.67793 186 C 19 py Val( 2p) 0.79468 -0.01244 187 C 19 py Ryd( 3p) 0.01653 0.71412 188 C 19 pz Val( 2p) 0.74734 0.00761 189 C 19 pz Ryd( 3p) 0.00892 0.70398 190 C 19 dxy Ryd( 3d) 0.00190 1.87139 191 C 19 dxz Ryd( 3d) 0.00340 1.71189 192 C 19 dyz Ryd( 3d) 0.00493 1.90091 193 C 19 dx2y2 Ryd( 3d) 0.00435 1.72071 194 C 19 dz2 Ryd( 3d) 0.00320 1.97585 195 C 20 S Cor( 1S) 1.99918 -10.18932 196 C 20 S Val( 2S) 1.06519 -0.26563 197 C 20 S Ryd( 3S) 0.00076 1.48672 198 C 20 px Val( 2p) 1.20152 -0.11202 199 C 20 px Ryd( 3p) 0.00215 0.76251 200 C 20 py Val( 2p) 1.09030 -0.10664 201 C 20 py Ryd( 3p) 0.00199 0.65692 202 C 20 pz Val( 2p) 1.19238 -0.11687 203 C 20 pz Ryd( 3p) 0.00394 0.79303 204 C 20 dxy Ryd( 3d) 0.00048 1.83087 205 C 20 dxz Ryd( 3d) 0.00034 1.76151 206 C 20 dyz Ryd( 3d) 0.00095 1.90286 207 C 20 dx2y2 Ryd( 3d) 0.00077 1.98570 208 C 20 dz2 Ryd( 3d) 0.00046 1.99552 209 C 21 S Cor( 1S) 1.99917 -10.25225 210 C 21 S Val( 2S) 1.02893 -0.26185 211 C 21 S Ryd( 3S) 0.00173 1.33908 212 C 21 px Val( 2p) 1.01776 -0.08683 213 C 21 px Ryd( 3p) 0.00183 0.64665 214 C 21 py Val( 2p) 0.81500 -0.05944 215 C 21 py Ryd( 3p) 0.00432 0.60034 216 C 21 pz Val( 2p) 1.18951 -0.11550 217 C 21 pz Ryd( 3p) 0.00540 0.89993 218 C 21 dxy Ryd( 3d) 0.00173 1.85604 219 C 21 dxz Ryd( 3d) 0.00104 1.99682 220 C 21 dyz Ryd( 3d) 0.00125 1.76603 221 C 21 dx2y2 Ryd( 3d) 0.00170 1.77436 222 C 21 dz2 Ryd( 3d) 0.00089 1.89273 223 C 22 S Cor( 1S) 1.99928 -10.18105 224 C 22 S Val( 2S) 1.03531 -0.24168 225 C 22 S Ryd( 3S) 0.00069 1.43046 226 C 22 px Val( 2p) 1.19725 -0.09334 227 C 22 px Ryd( 3p) 0.00457 0.82343 228 C 22 py Val( 2p) 1.08134 -0.08273 229 C 22 py Ryd( 3p) 0.00220 0.69189 230 C 22 pz Val( 2p) 1.11347 -0.08525 231 C 22 pz Ryd( 3p) 0.00296 0.66160 232 C 22 dxy Ryd( 3d) 0.00075 1.95402 233 C 22 dxz Ryd( 3d) 0.00070 1.98270 234 C 22 dyz Ryd( 3d) 0.00064 1.83910 235 C 22 dx2y2 Ryd( 3d) 0.00061 1.86368 236 C 22 dz2 Ryd( 3d) 0.00063 1.87952 237 C 23 S Cor( 1S) 1.99926 -10.18137 238 C 23 S Val( 2S) 1.04281 -0.25117 239 C 23 S Ryd( 3S) 0.00085 1.42764 240 C 23 px Val( 2p) 1.12292 -0.09182 241 C 23 px Ryd( 3p) 0.00248 0.70517 242 C 23 py Val( 2p) 1.12049 -0.09699 243 C 23 py Ryd( 3p) 0.00232 0.67598 244 C 23 pz Val( 2p) 1.17215 -0.09693 245 C 23 pz Ryd( 3p) 0.00380 0.72347 246 C 23 dxy Ryd( 3d) 0.00104 2.01037 247 C 23 dxz Ryd( 3d) 0.00072 1.94730 248 C 23 dyz Ryd( 3d) 0.00036 1.77381 249 C 23 dx2y2 Ryd( 3d) 0.00034 1.78536 250 C 23 dz2 Ryd( 3d) 0.00077 1.97780 251 C 24 S Cor( 1S) 1.99926 -10.17122 252 C 24 S Val( 2S) 1.03098 -0.23409 253 C 24 S Ryd( 3S) 0.00080 1.46305 254 C 24 px Val( 2p) 1.13824 -0.08224 255 C 24 px Ryd( 3p) 0.00234 0.68486 256 C 24 py Val( 2p) 1.24400 -0.09813 257 C 24 py Ryd( 3p) 0.00550 0.87669 258 C 24 pz Val( 2p) 1.02890 -0.07100 259 C 24 pz Ryd( 3p) 0.00196 0.65035 260 C 24 dxy Ryd( 3d) 0.00072 2.08043 261 C 24 dxz Ryd( 3d) 0.00086 1.90440 262 C 24 dyz Ryd( 3d) 0.00040 1.77932 263 C 24 dx2y2 Ryd( 3d) 0.00034 1.83370 264 C 24 dz2 Ryd( 3d) 0.00098 1.98513 265 H 25 S Val( 1S) 0.73676 0.11613 266 H 25 S Ryd( 2S) 0.00241 0.45797 267 H 25 px Ryd( 2p) 0.00019 1.86270 268 H 25 py Ryd( 2p) 0.00027 1.85045 269 H 25 pz Ryd( 2p) 0.00065 2.20727 270 H 26 S Val( 1S) 0.77461 0.09661 271 H 26 S Ryd( 2S) 0.00226 0.46079 272 H 26 px Ryd( 2p) 0.00039 1.99919 273 H 26 py Ryd( 2p) 0.00052 2.05933 274 H 26 pz Ryd( 2p) 0.00022 1.88798 275 H 27 S Val( 1S) 0.80243 0.06349 276 H 27 S Ryd( 2S) 0.00254 0.48947 277 H 27 px Ryd( 2p) 0.00056 2.08400 278 H 27 py Ryd( 2p) 0.00016 1.74727 279 H 27 pz Ryd( 2p) 0.00051 2.01952 280 H 28 S Val( 1S) 0.76897 0.08813 281 H 28 S Ryd( 2S) 0.00223 0.45804 282 H 28 px Ryd( 2p) 0.00036 1.96170 283 H 28 py Ryd( 2p) 0.00061 2.09686 284 H 28 pz Ryd( 2p) 0.00017 1.85838 285 H 29 S Val( 1S) 0.75770 0.08100 286 H 29 S Ryd( 2S) 0.00169 0.49508 287 H 29 px Ryd( 2p) 0.00081 2.27526 288 H 29 py Ryd( 2p) 0.00019 1.82443 289 H 29 pz Ryd( 2p) 0.00022 1.82163 290 H 30 S Val( 1S) 0.77101 0.09589 291 H 30 S Ryd( 2S) 0.00140 0.41432 292 H 30 px Ryd( 2p) 0.00026 1.90072 293 H 30 py Ryd( 2p) 0.00016 1.75813 294 H 30 pz Ryd( 2p) 0.00073 2.17036 295 H 31 S Val( 1S) 0.74414 0.12919 296 H 31 S Ryd( 2S) 0.00273 0.52499 297 H 31 px Ryd( 2p) 0.00066 2.16948 298 H 31 py Ryd( 2p) 0.00015 1.83741 299 H 31 pz Ryd( 2p) 0.00034 1.98041 300 H 32 S Val( 1S) 0.76434 0.10218 301 H 32 S Ryd( 2S) 0.00232 0.46161 302 H 32 px Ryd( 2p) 0.00026 1.88528 303 H 32 py Ryd( 2p) 0.00018 1.82901 304 H 32 pz Ryd( 2p) 0.00068 2.20365 305 H 33 S Val( 1S) 0.75708 0.11314 306 H 33 S Ryd( 2S) 0.00182 0.46595 307 H 33 px Ryd( 2p) 0.00031 1.92944 308 H 33 py Ryd( 2p) 0.00068 2.21837 309 H 33 pz Ryd( 2p) 0.00014 1.81698 310 H 34 S Val( 1S) 0.75469 0.12697 311 H 34 S Ryd( 2S) 0.00512 0.62403 312 H 34 px Ryd( 2p) 0.00057 2.11042 313 H 34 py Ryd( 2p) 0.00045 2.08218 314 H 34 pz Ryd( 2p) 0.00014 1.83408 315 O 35 S Cor( 1S) 1.99972 -19.10639 316 O 35 S Val( 2S) 1.61578 -0.95472 317 O 35 S Ryd( 3S) 0.00128 2.13294 318 O 35 px Val( 2p) 1.69754 -0.38328 319 O 35 px Ryd( 3p) 0.00143 1.32614 320 O 35 py Val( 2p) 1.64718 -0.38318 321 O 35 py Ryd( 3p) 0.00197 1.41054 322 O 35 pz Val( 2p) 1.61261 -0.39917 323 O 35 pz Ryd( 3p) 0.00134 1.33844 324 O 35 dxy Ryd( 3d) 0.00079 2.93386 325 O 35 dxz Ryd( 3d) 0.00093 2.93632 326 O 35 dyz Ryd( 3d) 0.00090 2.94373 327 O 35 dx2y2 Ryd( 3d) 0.00057 2.84119 328 O 35 dz2 Ryd( 3d) 0.00137 3.13057 329 O 36 S Cor( 1S) 1.99975 -18.99748 330 O 36 S Val( 2S) 1.69164 -0.96213 331 O 36 S Ryd( 3S) 0.00095 2.12865 332 O 36 px Val( 2p) 1.50580 -0.31819 333 O 36 px Ryd( 3p) 0.00076 1.30474 334 O 36 py Val( 2p) 1.60471 -0.35848 335 O 36 py Ryd( 3p) 0.00084 1.20052 336 O 36 pz Val( 2p) 1.82391 -0.33637 337 O 36 pz Ryd( 3p) 0.00217 1.29313 338 O 36 dxy Ryd( 3d) 0.00124 3.20255 339 O 36 dxz Ryd( 3d) 0.00049 2.86033 340 O 36 dyz Ryd( 3d) 0.00122 3.00255 341 O 36 dx2y2 Ryd( 3d) 0.00179 3.02322 342 O 36 dz2 Ryd( 3d) 0.00055 2.92611 343 C 37 S Cor( 1S) 1.99927 -10.30912 344 C 37 S Val( 2S) 0.77266 -0.12218 345 C 37 S Ryd( 3S) 0.00853 0.97274 346 C 37 px Val( 2p) 0.79483 -0.06260 347 C 37 px Ryd( 3p) 0.00784 0.69693 348 C 37 py Val( 2p) 0.80470 -0.01116 349 C 37 py Ryd( 3p) 0.01606 0.72394 350 C 37 pz Val( 2p) 0.68990 0.03728 351 C 37 pz Ryd( 3p) 0.00970 0.69448 352 C 37 dxy Ryd( 3d) 0.00270 1.88807 353 C 37 dxz Ryd( 3d) 0.00384 1.78076 354 C 37 dyz Ryd( 3d) 0.00349 1.92505 355 C 37 dx2y2 Ryd( 3d) 0.00265 1.68167 356 C 37 dz2 Ryd( 3d) 0.00510 1.96251 357 C 38 S Cor( 1S) 1.99919 -10.18414 358 C 38 S Val( 2S) 1.06634 -0.26114 359 C 38 S Ryd( 3S) 0.00078 1.49021 360 C 38 px Val( 2p) 1.17062 -0.10677 361 C 38 px Ryd( 3p) 0.00241 0.68003 362 C 38 py Val( 2p) 1.07812 -0.09941 363 C 38 py Ryd( 3p) 0.00187 0.64894 364 C 38 pz Val( 2p) 1.23518 -0.11223 365 C 38 pz Ryd( 3p) 0.00384 0.89413 366 C 38 dxy Ryd( 3d) 0.00069 1.85156 367 C 38 dxz Ryd( 3d) 0.00062 1.95094 368 C 38 dyz Ryd( 3d) 0.00074 1.85422 369 C 38 dx2y2 Ryd( 3d) 0.00047 1.86774 370 C 38 dz2 Ryd( 3d) 0.00043 1.95861 371 C 39 S Cor( 1S) 1.99917 -10.24259 372 C 39 S Val( 2S) 1.02660 -0.25114 373 C 39 S Ryd( 3S) 0.00178 1.34504 374 C 39 px Val( 2p) 1.12470 -0.09170 375 C 39 px Ryd( 3p) 0.00208 0.69807 376 C 39 py Val( 2p) 0.83056 -0.05280 377 C 39 py Ryd( 3p) 0.00456 0.62004 378 C 39 pz Val( 2p) 1.06757 -0.08982 379 C 39 pz Ryd( 3p) 0.00527 0.87199 380 C 39 dxy Ryd( 3d) 0.00127 1.82562 381 C 39 dxz Ryd( 3d) 0.00073 1.74325 382 C 39 dyz Ryd( 3d) 0.00172 1.87891 383 C 39 dx2y2 Ryd( 3d) 0.00165 1.95869 384 C 39 dz2 Ryd( 3d) 0.00126 2.00185 385 C 40 S Cor( 1S) 1.99929 -10.18199 386 C 40 S Val( 2S) 1.03533 -0.24253 387 C 40 S Ryd( 3S) 0.00067 1.43055 388 C 40 px Val( 2p) 1.12092 -0.08510 389 C 40 px Ryd( 3p) 0.00299 0.71801 390 C 40 py Val( 2p) 1.08137 -0.08313 391 C 40 py Ryd( 3p) 0.00187 0.66402 392 C 40 pz Val( 2p) 1.18991 -0.09495 393 C 40 pz Ryd( 3p) 0.00459 0.77933 394 C 40 dxy Ryd( 3d) 0.00100 1.99480 395 C 40 dxz Ryd( 3d) 0.00057 1.88657 396 C 40 dyz Ryd( 3d) 0.00042 1.79022 397 C 40 dx2y2 Ryd( 3d) 0.00059 1.80643 398 C 40 dz2 Ryd( 3d) 0.00075 2.01003 399 C 41 S Cor( 1S) 1.99926 -10.16990 400 C 41 S Val( 2S) 1.04207 -0.24054 401 C 41 S Ryd( 3S) 0.00090 1.43724 402 C 41 px Val( 2p) 1.20171 -0.09034 403 C 41 px Ryd( 3p) 0.00421 0.80256 404 C 41 py Val( 2p) 1.11761 -0.08670 405 C 41 py Ryd( 3p) 0.00261 0.71003 406 C 41 pz Val( 2p) 1.09763 -0.07856 407 C 41 pz Ryd( 3p) 0.00209 0.64229 408 C 41 dxy Ryd( 3d) 0.00070 1.94657 409 C 41 dxz Ryd( 3d) 0.00067 1.93718 410 C 41 dyz Ryd( 3d) 0.00069 1.88602 411 C 41 dx2y2 Ryd( 3d) 0.00048 1.90446 412 C 41 dz2 Ryd( 3d) 0.00068 1.90640 413 C 42 S Cor( 1S) 1.99927 -10.16884 414 C 42 S Val( 2S) 1.03152 -0.23200 415 C 42 S Ryd( 3S) 0.00078 1.46616 416 C 42 px Val( 2p) 1.12994 -0.07927 417 C 42 px Ryd( 3p) 0.00229 0.67469 418 C 42 py Val( 2p) 1.23974 -0.09490 419 C 42 py Ryd( 3p) 0.00541 0.89464 420 C 42 pz Val( 2p) 1.03976 -0.07048 421 C 42 pz Ryd( 3p) 0.00171 0.65239 422 C 42 dxy Ryd( 3d) 0.00066 2.04173 423 C 42 dxz Ryd( 3d) 0.00080 1.88733 424 C 42 dyz Ryd( 3d) 0.00046 1.80478 425 C 42 dx2y2 Ryd( 3d) 0.00041 1.87832 426 C 42 dz2 Ryd( 3d) 0.00099 1.97744 427 H 43 S Val( 1S) 0.73702 0.12156 428 H 43 S Ryd( 2S) 0.00234 0.45749 429 H 43 px Ryd( 2p) 0.00016 1.86030 430 H 43 py Ryd( 2p) 0.00024 1.83468 431 H 43 pz Ryd( 2p) 0.00071 2.23163 432 H 44 S Val( 1S) 0.77330 0.09778 433 H 44 S Ryd( 2S) 0.00230 0.46175 434 H 44 px Ryd( 2p) 0.00046 2.02646 435 H 44 py Ryd( 2p) 0.00047 2.03295 436 H 44 pz Ryd( 2p) 0.00020 1.87707 437 H 45 S Val( 1S) 0.80506 0.07000 438 H 45 S Ryd( 2S) 0.00268 0.49888 439 H 45 px Ryd( 2p) 0.00084 2.26829 440 H 45 py Ryd( 2p) 0.00016 1.76366 441 H 45 pz Ryd( 2p) 0.00022 1.85866 442 H 46 S Val( 1S) 0.77277 0.09359 443 H 46 S Ryd( 2S) 0.00221 0.46775 444 H 46 px Ryd( 2p) 0.00031 1.95234 445 H 46 py Ryd( 2p) 0.00061 2.10084 446 H 46 pz Ryd( 2p) 0.00022 1.89879 447 H 47 S Val( 1S) 0.75625 0.08793 448 H 47 S Ryd( 2S) 0.00163 0.49543 449 H 47 px Ryd( 2p) 0.00068 2.15866 450 H 47 py Ryd( 2p) 0.00019 1.82025 451 H 47 pz Ryd( 2p) 0.00036 1.96164 452 H 48 S Val( 1S) 0.77203 0.10457 453 H 48 S Ryd( 2S) 0.00158 0.46145 454 H 48 px Ryd( 2p) 0.00021 1.83514 455 H 48 py Ryd( 2p) 0.00018 1.78400 456 H 48 pz Ryd( 2p) 0.00078 2.25812 457 H 49 S Val( 1S) 0.76074 0.11015 458 H 49 S Ryd( 2S) 0.00197 0.46185 459 H 49 px Ryd( 2p) 0.00021 1.84899 460 H 49 py Ryd( 2p) 0.00018 1.83912 461 H 49 pz Ryd( 2p) 0.00074 2.24493 462 H 50 S Val( 1S) 0.74754 0.13079 463 H 50 S Ryd( 2S) 0.00291 0.53451 464 H 50 px Ryd( 2p) 0.00072 2.21987 465 H 50 py Ryd( 2p) 0.00018 1.84930 466 H 50 pz Ryd( 2p) 0.00025 1.92837 467 H 51 S Val( 1S) 0.76000 0.11319 468 H 51 S Ryd( 2S) 0.00181 0.46441 469 H 51 px Ryd( 2p) 0.00028 1.89908 470 H 51 py Ryd( 2p) 0.00070 2.22758 471 H 51 pz Ryd( 2p) 0.00016 1.83116 472 H 52 S Val( 1S) 0.75848 0.12386 473 H 52 S Ryd( 2S) 0.00395 0.58119 474 H 52 px Ryd( 2p) 0.00054 2.09193 475 H 52 py Ryd( 2p) 0.00046 2.06405 476 H 52 pz Ryd( 2p) 0.00015 1.84109 477 O 53 S Cor( 1S) 1.99972 -19.09739 478 O 53 S Val( 2S) 1.61637 -0.94480 479 O 53 S Ryd( 3S) 0.00139 2.14525 480 O 53 px Val( 2p) 1.79659 -0.38736 481 O 53 px Ryd( 3p) 0.00197 1.30215 482 O 53 py Val( 2p) 1.66225 -0.37623 483 O 53 py Ryd( 3p) 0.00208 1.41140 484 O 53 pz Val( 2p) 1.50784 -0.37316 485 O 53 pz Ryd( 3p) 0.00083 1.46220 486 O 53 dxy Ryd( 3d) 0.00083 2.85463 487 O 53 dxz Ryd( 3d) 0.00075 2.93387 488 O 53 dyz Ryd( 3d) 0.00088 3.03388 489 O 53 dx2y2 Ryd( 3d) 0.00093 2.84817 490 O 53 dz2 Ryd( 3d) 0.00107 3.15797 491 O 54 S Cor( 1S) 1.99975 -18.98105 492 O 54 S Val( 2S) 1.69133 -0.94854 493 O 54 S Ryd( 3S) 0.00097 2.13693 494 O 54 px Val( 2p) 1.54927 -0.29561 495 O 54 px Ryd( 3p) 0.00111 1.29467 496 O 54 py Val( 2p) 1.59580 -0.33607 497 O 54 py Ryd( 3p) 0.00091 1.22922 498 O 54 pz Val( 2p) 1.75756 -0.33196 499 O 54 pz Ryd( 3p) 0.00187 1.25638 500 O 54 dxy Ryd( 3d) 0.00112 3.04942 501 O 54 dxz Ryd( 3d) 0.00075 2.89668 502 O 54 dyz Ryd( 3d) 0.00118 3.18665 503 O 54 dx2y2 Ryd( 3d) 0.00138 2.99198 504 O 54 dz2 Ryd( 3d) 0.00106 2.96805 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 0.86727 1.99923 3.07509 0.05841 5.13273 C 2 0.00174 1.99896 3.97916 0.02015 5.99826 C 3 0.87631 1.99924 3.06205 0.06241 5.12369 C 4 -0.00369 1.99897 3.98448 0.02024 6.00369 O 5 -0.57783 1.99970 6.56595 0.01218 8.57783 O 6 -0.63250 1.99975 6.62304 0.00970 8.63250 O 7 -0.58033 1.99971 6.56834 0.01228 8.58033 O 8 -0.58333 1.99977 6.57334 0.01021 8.58333 C 9 -0.65721 1.99933 4.64658 0.01130 6.65721 H 10 0.24620 0.00000 0.75003 0.00377 0.75380 H 11 0.24453 0.00000 0.75262 0.00285 0.75547 H 12 0.22572 0.00000 0.77137 0.00291 0.77428 C 13 -0.65300 1.99934 4.64254 0.01111 6.65300 H 14 0.23341 0.00000 0.76239 0.00420 0.76659 H 15 0.23823 0.00000 0.75883 0.00294 0.76177 H 16 0.23385 0.00000 0.76347 0.00268 0.76615 H 17 0.25347 0.00000 0.73985 0.00668 0.74653 H 18 0.25181 0.00000 0.74344 0.00475 0.74819 C 19 0.89152 1.99926 3.05015 0.05907 5.10848 C 20 -0.56043 1.99918 4.54940 0.01185 6.56043 C 21 -0.07025 1.99917 4.05120 0.01988 6.07025 C 22 -0.44040 1.99928 4.42736 0.01376 6.44040 C 23 -0.47030 1.99926 4.45836 0.01267 6.47030 C 24 -0.45528 1.99926 4.44213 0.01389 6.45528 H 25 0.25973 0.00000 0.73676 0.00351 0.74027 H 26 0.22200 0.00000 0.77461 0.00339 0.77800 H 27 0.19381 0.00000 0.80243 0.00377 0.80619 H 28 0.22765 0.00000 0.76897 0.00338 0.77235 H 29 0.23938 0.00000 0.75770 0.00291 0.76062 H 30 0.22644 0.00000 0.77101 0.00255 0.77356 H 31 0.25198 0.00000 0.74414 0.00388 0.74802 H 32 0.23222 0.00000 0.76434 0.00344 0.76778 H 33 0.23997 0.00000 0.75708 0.00296 0.76003 H 34 0.23904 0.00000 0.75469 0.00628 0.76096 O 35 -0.58341 1.99972 6.57311 0.01059 8.58341 O 36 -0.63582 1.99975 6.62607 0.01001 8.63582 C 37 0.87873 1.99927 3.06209 0.05991 5.12127 C 38 -0.56131 1.99919 4.55026 0.01186 6.56131 C 39 -0.06891 1.99917 4.04943 0.02032 6.06891 C 40 -0.44028 1.99929 4.42753 0.01346 6.44028 C 41 -0.47130 1.99926 4.45902 0.01302 6.47130 C 42 -0.45372 1.99927 4.44095 0.01351 6.45372 H 43 0.25952 0.00000 0.73702 0.00345 0.74048 H 44 0.22327 0.00000 0.77330 0.00343 0.77673 H 45 0.19104 0.00000 0.80506 0.00390 0.80896 H 46 0.22389 0.00000 0.77277 0.00335 0.77611 H 47 0.24090 0.00000 0.75625 0.00285 0.75910 H 48 0.22522 0.00000 0.77203 0.00275 0.77478 H 49 0.23615 0.00000 0.76074 0.00310 0.76385 H 50 0.24840 0.00000 0.74754 0.00406 0.75160 H 51 0.23705 0.00000 0.76000 0.00295 0.76295 H 52 0.23643 0.00000 0.75848 0.00509 0.76357 O 53 -0.59350 1.99972 6.58305 0.01074 8.59350 O 54 -0.60406 1.99975 6.59396 0.01036 8.60406 ======================================================================= * Total * -0.00000 51.98379 147.38153 0.63468 200.00000 Natural Population -------------------------------------------------------- Core 51.98379 ( 99.9688% of 52) Valence 147.38153 ( 99.5821% of 148) Natural Minimal Basis 199.36532 ( 99.6827% of 200) Natural Rydberg Basis 0.63468 ( 0.3173% of 200) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.76)2p( 2.31)3S( 0.01)3p( 0.03)3d( 0.02) C 2 [core]2S( 0.99)2p( 2.99)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.77)2p( 2.30)3S( 0.01)3p( 0.04)3d( 0.02) C 4 [core]2S( 1.00)2p( 2.99)3p( 0.01)3d( 0.01) O 5 [core]2S( 1.61)2p( 4.95)3p( 0.01) O 6 [core]2S( 1.69)2p( 4.93)3d( 0.01) O 7 [core]2S( 1.62)2p( 4.95)3p( 0.01) O 8 [core]2S( 1.69)2p( 4.88)3d( 0.01) C 9 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.77) C 13 [core]2S( 1.11)2p( 3.54)3p( 0.01) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.76) H 17 1S( 0.74)2S( 0.01) H 18 1S( 0.74) C 19 [core]2S( 0.77)2p( 2.28)3S( 0.01)3p( 0.03)3d( 0.02) C 20 [core]2S( 1.07)2p( 3.48)3p( 0.01) C 21 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) C 22 [core]2S( 1.04)2p( 3.39)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( 0.80) H 28 1S( 0.77) H 29 1S( 0.76) H 30 1S( 0.77) H 31 1S( 0.74) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.75)2S( 0.01) O 35 [core]2S( 1.62)2p( 4.96) O 36 [core]2S( 1.69)2p( 4.93)3d( 0.01) C 37 [core]2S( 0.77)2p( 2.29)3S( 0.01)3p( 0.03)3d( 0.02) C 38 [core]2S( 1.07)2p( 3.48)3p( 0.01) C 39 [core]2S( 1.03)2p( 3.02)3p( 0.01)3d( 0.01) C 40 [core]2S( 1.04)2p( 3.39)3p( 0.01) C 41 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 42 [core]2S( 1.03)2p( 3.41)3p( 0.01) H 43 1S( 0.74) H 44 1S( 0.77) H 45 1S( 0.81) H 46 1S( 0.77) H 47 1S( 0.76) H 48 1S( 0.77) H 49 1S( 0.76) H 50 1S( 0.75) H 51 1S( 0.76) H 52 1S( 0.76) O 53 [core]2S( 1.62)2p( 4.97) O 54 [core]2S( 1.69)2p( 4.90)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) 1.90 196.10236 3.89764 26 61 0 13 12 7 0.72 2(2) 1.90 196.21080 3.78920 26 62 0 12 14 8 0.15 3(3) 1.90 195.97702 4.02298 26 62 0 12 14 8 0.15 4(4) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 5(5) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 6(6) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 7(7) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 8(8) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 9(9) 1.90 195.67867 4.32133 26 62 0 12 13 8 0.15 10(1) 1.80 196.79840 3.20160 26 59 0 15 3 8 0.15 11(2) 1.80 196.45966 3.54034 26 59 0 15 3 8 0.72 12(3) 1.80 196.29412 3.70588 26 60 0 14 3 9 0.15 13(4) 1.80 196.45966 3.54034 26 59 0 15 3 8 0.72 14(5) 1.80 196.29412 3.70588 26 60 0 14 3 9 0.15 15(6) 1.80 196.45966 3.54034 26 59 0 15 3 8 0.72 16(7) 1.80 196.29412 3.70588 26 60 0 14 3 9 0.15 17(8) 1.80 196.45966 3.54034 26 59 0 15 3 8 0.72 18(9) 1.80 196.29412 3.70588 26 60 0 14 3 9 0.15 19(1) 1.70 197.26465 2.73535 26 58 0 16 0 7 0.15 20(2) 1.70 197.26465 2.73535 26 58 0 16 0 7 0.15 21(1) 1.60 197.26465 2.73535 26 58 0 16 0 7 0.15 22(2) 1.60 197.26465 2.73535 26 58 0 16 0 7 0.15 23(1) 1.50 197.26465 2.73535 26 58 0 16 0 7 0.15 24(2) 1.50 197.26465 2.73535 26 58 0 16 0 7 0.15 25(1) 1.60 197.26465 2.73535 26 58 0 16 0 7 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 51.98379 ( 99.969% of 52) Valence Lewis 145.28086 ( 98.163% of 148) ================== ============================ Total Lewis 197.26465 ( 98.632% of 200) ----------------------------------------------------- Valence non-Lewis 2.26715 ( 1.134% of 200) Rydberg non-Lewis 0.46820 ( 0.234% of 200) ================== ============================ Total non-Lewis 2.73535 ( 1.368% of 200) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98380) BD ( 1) C 1 - C 4 ( 47.59%) 0.6899* C 1 s( 38.76%)p 1.58( 61.17%)d 0.00( 0.07%) 0.0001 0.6215 -0.0363 0.4534 -0.0106 -0.5468 0.0211 -0.3264 -0.0057 -0.0191 -0.0070 0.0098 -0.0026 -0.0122 ( 52.41%) 0.7239* C 4 s( 27.23%)p 2.67( 72.70%)d 0.00( 0.07%) 0.0001 0.5218 -0.0059 -0.5399 0.0022 0.5520 0.0121 0.3614 -0.0131 -0.0165 -0.0131 0.0142 -0.0004 -0.0039 2. (1.99199) BD ( 1) C 1 - O 7 ( 29.83%) 0.5462* C 1 s( 27.29%)p 2.65( 72.38%)d 0.01( 0.33%) 0.0001 -0.5223 -0.0102 0.1649 0.0332 0.0406 -0.0261 -0.8321 -0.0291 -0.0066 0.0105 0.0126 -0.0014 -0.0543 ( 70.17%) 0.8377* O 7 s( 33.25%)p 2.00( 66.67%)d 0.00( 0.07%) 0.0001 -0.5767 -0.0031 -0.1467 0.0080 -0.0783 -0.0086 0.7993 0.0065 0.0013 0.0150 -0.0038 -0.0029 -0.0219 3. (1.99439) BD ( 1) C 1 - O 8 ( 33.15%) 0.5758* C 1 s( 33.20%)p 2.01( 66.62%)d 0.01( 0.18%) -0.0003 0.5738 0.0525 -0.4350 -0.0268 0.5431 0.0532 -0.4224 -0.0094 -0.0242 0.0197 -0.0265 -0.0088 -0.0067 ( 66.85%) 0.8176* O 8 s( 43.24%)p 1.31( 56.67%)d 0.00( 0.09%) 0.0000 0.6574 0.0177 0.1629 0.0051 -0.6392 -0.0150 0.3621 0.0111 -0.0113 0.0084 -0.0216 -0.0148 -0.0045 4. (1.98961) BD ( 2) C 1 - O 8 ( 31.36%) 0.5600* C 1 s( 0.55%)p99.99( 98.90%)d 0.99( 0.55%) -0.0001 0.0743 0.0005 0.7561 -0.0250 0.6313 -0.0090 0.1338 -0.0128 0.0299 -0.0350 -0.0168 -0.0537 -0.0142 ( 68.64%) 0.8285* O 8 s( 0.88%)p99.99( 98.96%)d 0.18( 0.16%) 0.0000 0.0940 0.0024 0.8581 0.0071 0.4466 0.0019 0.2316 0.0046 -0.0186 0.0209 0.0023 0.0277 0.0053 5. (1.98301) BD ( 1) C 2 - C 3 ( 51.88%) 0.7203* C 2 s( 26.96%)p 2.71( 72.98%)d 0.00( 0.06%) -0.0002 -0.5192 0.0056 -0.0394 -0.0048 0.7343 0.0081 0.4344 -0.0142 0.0026 0.0021 -0.0206 0.0145 0.0013 ( 48.12%) 0.6937* C 3 s( 39.24%)p 1.55( 60.70%)d 0.00( 0.06%) -0.0001 -0.6254 0.0355 0.0930 -0.0029 -0.6729 0.0223 -0.3807 -0.0056 0.0032 0.0012 -0.0157 0.0169 0.0098 6. (1.98212) BD ( 1) C 2 - O 7 ( 31.06%) 0.5573* C 2 s( 18.97%)p 4.26( 80.74%)d 0.02( 0.30%) -0.0002 0.4348 0.0237 -0.4546 -0.0233 0.5830 0.0300 -0.5092 0.0119 -0.0284 0.0290 -0.0350 -0.0079 0.0049 ( 68.94%) 0.8303* O 7 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) -0.0001 0.5408 0.0006 0.4683 -0.0042 -0.5567 0.0060 0.4212 0.0093 -0.0226 0.0053 -0.0074 -0.0016 -0.0102 7. (1.97859) BD ( 1) C 2 - C 13 ( 51.76%) 0.7194* C 2 s( 30.14%)p 2.32( 69.82%)d 0.00( 0.04%) -0.0001 0.5488 0.0158 -0.3879 0.0043 -0.0691 0.0188 0.7365 -0.0095 0.0025 -0.0150 -0.0023 0.0021 0.0113 ( 48.24%) 0.6946* C 13 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) 0.0005 0.5308 0.0158 0.3849 0.0075 0.0712 0.0139 -0.7510 -0.0060 0.0016 -0.0156 -0.0027 0.0036 0.0141 8. (1.95883) BD ( 1) C 2 - H 18 ( 62.91%) 0.7931* C 2 s( 23.96%)p 3.17( 76.00%)d 0.00( 0.04%) -0.0002 0.4891 -0.0185 0.7993 -0.0081 0.3363 0.0081 0.0884 0.0113 0.0083 -0.0023 0.0008 0.0145 -0.0097 ( 37.09%) 0.6091* H 18 s( 99.88%)p 0.00( 0.12%) 0.9994 -0.0065 -0.0324 -0.0124 -0.0039 9. (1.99240) BD ( 1) C 3 - O 5 ( 29.97%) 0.5474* C 3 s( 27.49%)p 2.63( 72.19%)d 0.01( 0.32%) -0.0001 0.5241 0.0131 0.0687 -0.0007 0.0015 -0.0373 -0.8451 -0.0397 0.0015 -0.0070 -0.0098 0.0052 0.0547 ( 70.03%) 0.8369* O 5 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.07%) -0.0001 0.5836 0.0037 -0.0467 -0.0018 -0.0423 -0.0106 0.8091 0.0058 0.0000 -0.0018 0.0081 -0.0005 0.0259 10. (1.99407) BD ( 1) C 3 - O 6 ( 32.90%) 0.5736* C 3 s( 32.83%)p 2.04( 66.98%)d 0.01( 0.19%) -0.0003 0.5707 0.0512 -0.0464 0.0101 -0.7352 -0.0597 0.3512 0.0100 0.0018 0.0003 -0.0299 -0.0290 -0.0125 ( 67.10%) 0.8191* O 6 s( 44.08%)p 1.27( 55.83%)d 0.00( 0.09%) 0.0000 0.6638 0.0160 -0.1325 -0.0020 0.6386 0.0148 -0.3641 -0.0103 -0.0050 0.0034 -0.0222 -0.0176 -0.0054 11. (1.98921) BD ( 2) C 3 - O 6 ( 29.61%) 0.5441* C 3 s( 0.24%)p99.99( 99.19%)d 2.40( 0.57%) -0.0000 0.0488 0.0004 0.9887 -0.0340 0.0285 -0.0088 0.1109 0.0057 -0.0644 0.0379 -0.0061 0.0090 0.0049 ( 70.39%) 0.8390* O 6 s( 0.40%)p99.99( 99.46%)d 0.37( 0.15%) -0.0000 0.0629 0.0008 0.9801 0.0049 0.1736 0.0016 0.0625 -0.0014 0.0330 -0.0174 -0.0009 -0.0075 -0.0036 12. (1.98115) BD ( 1) C 4 - O 5 ( 30.07%) 0.5484* C 4 s( 18.03%)p 4.53( 81.66%)d 0.02( 0.30%) -0.0001 0.4240 0.0229 -0.1140 0.0026 -0.7885 -0.0370 0.4246 -0.0153 0.0097 -0.0080 -0.0422 -0.0326 -0.0045 ( 69.93%) 0.8362* O 5 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) -0.0002 0.5405 -0.0003 0.1103 0.0027 0.7596 -0.0080 -0.3434 -0.0098 0.0044 0.0001 -0.0036 -0.0225 -0.0109 13. (1.97920) BD ( 1) C 4 - C 9 ( 52.00%) 0.7211* C 4 s( 30.49%)p 2.28( 69.48%)d 0.00( 0.04%) -0.0001 0.5519 0.0166 -0.1356 0.0108 -0.1212 -0.0116 -0.8132 0.0107 -0.0010 0.0066 0.0057 0.0006 0.0168 ( 48.00%) 0.6928* C 9 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.05%) 0.0005 0.5292 0.0168 0.1298 0.0123 0.1037 -0.0071 0.8314 0.0096 0.0004 0.0066 0.0047 -0.0001 0.0203 14. (1.96059) BD ( 1) C 4 - H 17 ( 63.14%) 0.7946* C 4 s( 24.28%)p 3.12( 75.68%)d 0.00( 0.04%) -0.0002 0.4924 -0.0182 0.8223 0.0005 0.2327 -0.0086 0.1620 -0.0141 0.0095 0.0099 0.0061 0.0111 -0.0065 ( 36.86%) 0.6071* H 17 s( 99.87%)p 0.00( 0.13%) 0.9993 -0.0081 -0.0348 -0.0066 -0.0059 15. (1.98667) BD ( 1) C 9 - H 10 ( 62.50%) 0.7906* C 9 s( 24.49%)p 3.08( 75.49%)d 0.00( 0.02%) -0.0000 -0.4948 0.0057 0.8060 -0.0078 0.2853 -0.0001 0.1531 0.0179 -0.0082 -0.0025 -0.0004 -0.0106 0.0080 ( 37.50%) 0.6124* H 10 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0030 -0.0306 -0.0095 -0.0038 16. (1.97842) BD ( 1) C 9 - H 11 ( 62.06%) 0.7878* C 9 s( 23.72%)p 3.21( 76.25%)d 0.00( 0.03%) -0.0000 0.4870 -0.0047 0.1116 -0.0047 0.7564 -0.0090 -0.4213 -0.0152 0.0048 -0.0023 -0.0091 -0.0117 -0.0052 ( 37.94%) 0.6159* H 11 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0006 -0.0014 -0.0276 0.0152 17. (1.98531) BD ( 1) C 9 - H 12 ( 61.30%) 0.7830* C 9 s( 23.76%)p 3.21( 76.22%)d 0.00( 0.03%) 0.0000 0.4874 -0.0028 0.5661 -0.0104 -0.5790 0.0052 -0.3258 -0.0124 -0.0134 -0.0063 0.0042 0.0007 -0.0064 ( 38.70%) 0.6221* H 12 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0012 -0.0191 0.0206 0.0117 18. (1.98692) BD ( 1) C 13 - H 14 ( 61.85%) 0.7864* C 13 s( 24.00%)p 3.17( 75.97%)d 0.00( 0.03%) -0.0000 -0.4899 0.0056 0.8202 0.0000 0.2765 -0.0058 0.1007 -0.0189 -0.0086 -0.0053 -0.0013 -0.0103 0.0074 ( 38.15%) 0.6177* H 14 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0027 -0.0290 -0.0092 -0.0049 19. (1.98094) BD ( 1) C 13 - H 15 ( 61.80%) 0.7862* C 13 s( 23.92%)p 3.18( 76.06%)d 0.00( 0.03%) 0.0000 0.4890 -0.0041 0.4221 -0.0117 -0.5697 0.0032 0.5075 0.0134 -0.0107 0.0081 -0.0089 -0.0015 -0.0024 ( 38.20%) 0.6180* H 15 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0007 -0.0140 0.0219 -0.0176 20. (1.98523) BD ( 1) C 13 - H 16 ( 61.69%) 0.7854* C 13 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) 0.0000 0.4886 -0.0027 -0.0180 -0.0082 0.7703 -0.0119 0.4086 0.0086 0.0008 0.0013 0.0101 -0.0124 -0.0040 ( 38.31%) 0.6189* H 16 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0011 0.0020 -0.0273 -0.0140 21. (1.98660) BD ( 1) C 19 - C 20 ( 48.16%) 0.6940* C 19 s( 40.69%)p 1.46( 59.26%)d 0.00( 0.05%) 0.0001 0.6367 -0.0381 0.1795 -0.0075 -0.5343 0.0331 0.5230 0.0160 -0.0059 0.0086 -0.0189 -0.0087 -0.0008 ( 51.84%) 0.7200* C 20 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0002 0.5061 0.0042 -0.2011 0.0036 0.5885 0.0205 -0.5966 0.0104 -0.0039 0.0072 -0.0202 -0.0082 0.0051 22. (1.99291) BD ( 1) C 19 - O 35 ( 29.87%) 0.5465* C 19 s( 26.78%)p 2.72( 72.89%)d 0.01( 0.33%) -0.0001 0.5173 0.0132 0.2550 -0.0006 -0.0907 0.0266 -0.8079 -0.0468 -0.0007 -0.0299 0.0190 0.0070 0.0446 ( 70.13%) 0.8374* O 35 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) -0.0001 0.5822 0.0023 -0.2473 -0.0051 0.0930 0.0076 0.7684 0.0039 0.0010 -0.0092 -0.0039 0.0009 0.0245 23. (1.99443) BD ( 1) C 19 - O 36 ( 32.65%) 0.5714* C 19 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%) 0.0002 -0.5661 -0.0538 0.4645 0.0293 -0.6592 -0.0527 -0.1437 0.0019 0.0336 0.0056 -0.0113 0.0126 0.0242 ( 67.35%) 0.8206* O 36 s( 44.68%)p 1.24( 55.23%)d 0.00( 0.09%) -0.0000 -0.6682 -0.0174 -0.3632 -0.0080 0.6235 0.0146 0.1772 0.0049 0.0204 0.0056 -0.0107 0.0103 0.0137 24. (1.98867) BD ( 2) C 19 - O 36 ( 29.79%) 0.5458* C 19 s( 0.06%)p99.99( 99.35%)d 9.70( 0.59%) 0.0000 0.0218 0.0115 0.8251 -0.0359 0.5140 -0.0123 0.2168 -0.0087 0.0317 0.0064 0.0224 -0.0656 0.0040 ( 70.21%) 0.8379* O 36 s( 0.07%)p99.99( 99.79%)d 2.11( 0.14%) -0.0000 0.0262 0.0003 0.8576 0.0026 0.4691 0.0076 0.2053 0.0021 -0.0177 -0.0027 -0.0101 0.0319 -0.0032 25. (1.97195) BD ( 1) C 20 - C 22 ( 51.60%) 0.7183* C 20 s( 28.18%)p 2.55( 71.79%)d 0.00( 0.04%) 0.0001 0.5308 0.0058 -0.3836 0.0018 -0.7399 -0.0074 -0.1503 0.0269 0.0116 0.0076 0.0079 -0.0077 -0.0061 ( 48.40%) 0.6957* C 22 s( 26.21%)p 2.81( 73.74%)d 0.00( 0.05%) 0.0004 0.5119 0.0086 0.3958 0.0074 0.7534 -0.0002 0.1108 0.0274 0.0168 0.0025 0.0027 -0.0117 -0.0101 26. (1.97542) BD ( 1) C 20 - H 25 ( 62.97%) 0.7935* C 20 s( 23.62%)p 3.23( 76.36%)d 0.00( 0.02%) -0.0002 0.4860 0.0002 -0.2238 0.0145 0.3046 -0.0033 0.7877 -0.0048 -0.0034 -0.0051 0.0107 -0.0016 0.0095 ( 37.03%) 0.6086* H 25 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 0.0085 -0.0127 -0.0281 27. (1.96683) BD ( 1) C 20 - H 29 ( 61.85%) 0.7864* C 20 s( 22.49%)p 3.44( 77.48%)d 0.00( 0.03%) -0.0002 0.4742 -0.0067 0.8727 0.0013 -0.1113 0.0058 -0.0013 0.0277 -0.0005 -0.0058 -0.0010 0.0143 -0.0087 ( 38.15%) 0.6177* H 29 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 -0.0312 0.0039 -0.0040 28. (1.98764) BD ( 1) C 21 - C 23 ( 50.06%) 0.7075* C 21 s( 31.00%)p 2.22( 68.96%)d 0.00( 0.04%) 0.0002 0.5568 0.0020 -0.4997 0.0137 -0.6612 -0.0114 -0.0428 -0.0239 0.0171 0.0006 0.0005 -0.0039 -0.0102 ( 49.94%) 0.7067* C 23 s( 26.60%)p 2.76( 73.35%)d 0.00( 0.05%) 0.0002 0.5156 0.0116 0.4763 0.0136 0.7088 0.0044 0.0614 -0.0175 0.0184 0.0010 0.0033 -0.0070 -0.0110 29. (1.98635) BD ( 1) C 21 - H 27 ( 60.20%) 0.7759* C 21 s( 25.09%)p 2.98( 74.87%)d 0.00( 0.04%) -0.0000 0.5006 -0.0176 0.6310 0.0202 -0.0922 0.0057 0.5840 -0.0247 -0.0007 0.0158 -0.0024 0.0090 0.0055 ( 39.80%) 0.6309* H 27 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0042 -0.0248 0.0038 -0.0191 30. (1.98289) BD ( 1) C 21 - H 30 ( 61.46%) 0.7839* C 21 s( 24.77%)p 3.04( 75.20%)d 0.00( 0.04%) -0.0001 0.4976 0.0031 0.3464 -0.0016 0.2058 0.0140 -0.7674 0.0227 0.0054 -0.0098 -0.0090 0.0033 0.0124 ( 38.54%) 0.6208* H 30 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0023 -0.0133 -0.0077 0.0280 31. (1.98844) BD ( 1) C 21 - O 35 ( 30.38%) 0.5511* C 21 s( 19.10%)p 4.22( 80.59%)d 0.02( 0.31%) 0.0000 0.4363 0.0259 -0.4794 -0.0067 0.7124 0.0440 0.2571 -0.0212 -0.0407 -0.0161 0.0236 -0.0172 -0.0187 ( 69.62%) 0.8344* O 35 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.06%) -0.0002 0.5484 0.0013 0.4409 0.0027 -0.6840 0.0067 -0.1904 -0.0142 -0.0188 0.0011 -0.0031 -0.0125 -0.0114 32. (1.98456) BD ( 1) C 22 - C 24 ( 50.26%) 0.7089* C 22 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) 0.0002 0.5305 0.0056 -0.2171 -0.0167 -0.1274 -0.0206 -0.8087 0.0066 0.0020 0.0074 0.0034 -0.0003 0.0183 ( 49.74%) 0.7053* C 24 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.04%) 0.0002 0.5241 0.0072 0.2758 -0.0195 0.1408 -0.0183 0.7924 0.0161 0.0035 0.0115 0.0062 0.0025 0.0159 33. (1.98076) BD ( 1) C 22 - H 26 ( 61.29%) 0.7829* C 22 s( 22.64%)p 3.41( 77.32%)d 0.00( 0.03%) 0.0001 -0.4758 0.0065 -0.5343 0.0145 0.6436 0.0024 -0.2704 -0.0112 0.0144 -0.0060 0.0064 0.0013 0.0057 ( 38.71%) 0.6222* H 26 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 0.0171 -0.0236 0.0107 34. (1.97730) BD ( 1) C 22 - H 31 ( 62.69%) 0.7918* C 22 s( 22.92%)p 3.36( 77.05%)d 0.00( 0.03%) 0.0001 -0.4788 0.0050 0.7140 -0.0110 0.0250 0.0129 -0.5096 -0.0006 0.0005 0.0140 0.0004 -0.0104 0.0008 ( 37.31%) 0.6108* H 31 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0270 -0.0005 0.0177 35. (1.98245) BD ( 1) C 23 - C 24 ( 50.71%) 0.7121* C 23 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) 0.0003 0.5324 0.0053 -0.5974 -0.0121 -0.0376 -0.0178 0.5976 -0.0147 0.0006 -0.0173 0.0012 0.0062 0.0062 ( 49.29%) 0.7021* C 24 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) 0.0003 0.5220 0.0079 0.6300 -0.0085 0.0422 -0.0195 -0.5721 -0.0232 0.0028 -0.0179 -0.0008 0.0111 0.0034 36. (1.97379) BD ( 1) C 23 - H 28 ( 61.41%) 0.7837* C 23 s( 22.30%)p 3.48( 77.67%)d 0.00( 0.03%) 0.0001 -0.4721 0.0080 -0.5274 0.0089 0.7031 0.0043 -0.0619 0.0169 0.0155 -0.0014 0.0016 0.0009 0.0091 ( 38.59%) 0.6212* H 28 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0029 0.0172 -0.0262 0.0016 37. (1.97926) BD ( 1) C 23 - H 32 ( 61.74%) 0.7858* C 23 s( 22.71%)p 3.40( 77.26%)d 0.00( 0.03%) -0.0001 0.4765 -0.0055 -0.3704 0.0097 -0.0283 -0.0134 -0.7964 0.0063 -0.0004 0.0117 0.0001 0.0020 0.0129 ( 38.26%) 0.6185* H 32 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0030 0.0133 0.0021 0.0282 38. (1.97543) BD ( 1) C 24 - H 33 ( 61.98%) 0.7873* C 24 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) 0.0001 -0.4738 0.0009 0.3760 0.0073 0.7949 -0.0172 0.0409 0.0017 -0.0112 -0.0008 -0.0014 0.0098 0.0087 ( 38.02%) 0.6166* H 33 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 -0.0151 -0.0271 -0.0015 39. (1.97598) BD ( 1) C 24 - H 34 ( 62.32%) 0.7894* C 24 s( 22.72%)p 3.40( 77.24%)d 0.00( 0.03%) 0.0001 -0.4766 0.0114 0.6202 0.0154 -0.5876 0.0226 0.2043 0.0017 0.0146 -0.0050 0.0051 0.0013 0.0087 ( 37.68%) 0.6139* H 34 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0058 -0.0253 0.0191 -0.0067 40. (1.98648) BD ( 1) C 37 - C 38 ( 47.88%) 0.6919* C 37 s( 40.40%)p 1.47( 59.54%)d 0.00( 0.06%) 0.0001 0.6345 -0.0377 -0.4532 -0.0011 -0.5437 0.0319 -0.3050 -0.0193 0.0160 0.0063 0.0109 -0.0041 -0.0113 ( 52.12%) 0.7220* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.06%) 0.0002 0.5070 0.0033 0.5186 -0.0090 0.5905 0.0195 0.3525 -0.0088 0.0150 0.0104 0.0134 -0.0018 -0.0065 41. (1.99285) BD ( 1) C 37 - O 53 ( 29.75%) 0.5454* C 37 s( 26.69%)p 2.74( 72.99%)d 0.01( 0.33%) 0.0001 -0.5165 -0.0109 -0.2140 -0.0238 0.0400 -0.0291 -0.8244 -0.0380 0.0088 -0.0191 0.0109 -0.0037 -0.0521 ( 70.25%) 0.8382* O 53 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.07%) 0.0001 -0.5802 -0.0020 0.1928 -0.0027 -0.0431 -0.0085 0.7896 0.0062 -0.0021 -0.0141 -0.0066 -0.0019 -0.0211 42. (1.99480) BD ( 1) C 37 - O 54 ( 32.76%) 0.5723* C 37 s( 32.61%)p 2.06( 67.19%)d 0.01( 0.20%) -0.0002 0.5686 0.0537 0.3592 0.0285 0.6009 0.0513 -0.4218 -0.0199 0.0230 -0.0193 -0.0288 -0.0140 -0.0083 ( 67.24%) 0.8200* O 54 s( 44.56%)p 1.24( 55.35%)d 0.00( 0.09%) 0.0000 0.6673 0.0177 -0.2097 -0.0041 -0.6015 -0.0133 0.3840 0.0101 0.0113 -0.0096 -0.0216 -0.0132 -0.0034 43. (1.98986) BD ( 2) C 37 - O 54 ( 30.99%) 0.5567* C 37 s( 0.15%)p99.99( 99.27%)d 3.76( 0.58%) 0.0000 -0.0372 -0.0125 0.7834 -0.0317 -0.5782 0.0167 -0.2081 0.0070 0.0312 -0.0376 0.0105 0.0542 0.0185 ( 69.01%) 0.8307* O 54 s( 0.20%)p99.99( 99.64%)d 0.76( 0.15%) 0.0000 -0.0449 -0.0009 0.8212 0.0054 -0.5033 -0.0065 -0.2621 -0.0003 -0.0176 0.0203 -0.0023 -0.0271 -0.0082 44. (1.97410) BD ( 1) C 38 - C 40 ( 51.17%) 0.7154* C 38 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) 0.0001 0.5301 0.0070 0.3648 -0.0159 -0.7644 -0.0102 -0.0186 -0.0206 -0.0134 0.0026 -0.0022 -0.0065 -0.0112 ( 48.83%) 0.6988* C 40 s( 26.53%)p 2.77( 73.41%)d 0.00( 0.05%) 0.0003 0.5150 0.0083 -0.3515 -0.0201 0.7791 -0.0013 0.0523 -0.0193 -0.0142 -0.0000 0.0036 -0.0132 -0.0115 45. (1.97565) BD ( 1) C 38 - H 43 ( 62.95%) 0.7934* C 38 s( 23.54%)p 3.25( 76.43%)d 0.00( 0.02%) 0.0002 -0.4852 0.0001 0.2135 0.0102 -0.2541 0.0009 0.8087 -0.0123 0.0022 -0.0053 0.0098 0.0007 -0.0107 ( 37.05%) 0.6087* H 43 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 -0.0073 0.0115 -0.0290 46. (1.96779) BD ( 1) C 38 - H 47 ( 61.92%) 0.7869* C 38 s( 22.55%)p 3.43( 77.42%)d 0.00( 0.03%) 0.0002 -0.4749 0.0064 0.7428 0.0148 0.0360 -0.0060 -0.4695 0.0224 0.0009 0.0153 -0.0021 -0.0075 -0.0025 ( 38.08%) 0.6171* H 47 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0019 -0.0286 -0.0011 0.0138 47. (1.98742) BD ( 1) C 39 - C 41 ( 50.10%) 0.7078* C 39 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%) 0.0002 0.5569 0.0014 0.4616 0.0021 -0.6591 -0.0101 -0.2026 0.0287 -0.0151 -0.0056 0.0079 -0.0055 -0.0076 ( 49.90%) 0.7064* C 41 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0002 0.5146 0.0113 -0.4600 -0.0016 0.7024 0.0053 0.1704 0.0220 -0.0184 -0.0042 0.0053 -0.0071 -0.0091 48. (1.98634) BD ( 1) C 39 - H 45 ( 60.09%) 0.7752* C 39 s( 25.03%)p 2.99( 74.93%)d 0.00( 0.04%) 0.0000 -0.5000 0.0177 0.8435 0.0038 0.1217 -0.0079 0.1485 -0.0315 -0.0032 -0.0068 -0.0023 -0.0164 0.0072 ( 39.91%) 0.6318* H 45 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0045 -0.0310 -0.0048 -0.0026 49. (1.98231) BD ( 1) C 39 - H 48 ( 61.40%) 0.7836* C 39 s( 24.82%)p 3.03( 75.15%)d 0.00( 0.04%) -0.0001 0.4982 0.0033 0.1141 -0.0116 0.2468 0.0114 0.8227 -0.0207 0.0006 0.0037 0.0117 0.0008 0.0147 ( 38.60%) 0.6213* H 48 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0041 -0.0088 -0.0304 50. (1.98846) BD ( 1) C 39 - O 53 ( 30.40%) 0.5514* C 39 s( 19.11%)p 4.22( 80.58%)d 0.02( 0.31%) 0.0000 0.4363 0.0267 0.2469 0.0161 0.6967 0.0462 -0.5070 0.0108 0.0195 -0.0136 -0.0430 -0.0258 0.0010 ( 69.60%) 0.8342* O 53 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.06%) -0.0002 0.5502 0.0016 -0.2506 0.0054 -0.6707 0.0068 0.4285 0.0141 0.0165 -0.0036 -0.0091 -0.0137 -0.0094 51. (1.98514) BD ( 1) C 40 - C 42 ( 50.48%) 0.7105* C 40 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) 0.0002 0.5320 0.0053 0.6646 0.0092 -0.0866 -0.0215 0.5162 -0.0149 -0.0025 0.0172 -0.0008 0.0096 0.0015 ( 49.52%) 0.7037* C 42 s( 27.41%)p 2.65( 72.54%)d 0.00( 0.04%) 0.0002 0.5235 0.0076 -0.6914 0.0053 0.1043 -0.0203 -0.4853 -0.0241 -0.0050 0.0162 -0.0022 0.0124 -0.0005 52. (1.98139) BD ( 1) C 40 - H 44 ( 61.36%) 0.7833* C 40 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) 0.0001 -0.4753 0.0067 0.6103 -0.0037 0.6026 0.0054 -0.1944 0.0176 -0.0150 0.0043 0.0049 -0.0009 0.0069 ( 38.64%) 0.6216* H 44 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0033 -0.0211 -0.0222 0.0054 53. (1.97886) BD ( 1) C 40 - H 49 ( 61.86%) 0.7865* C 40 s( 22.48%)p 3.45( 77.49%)d 0.00( 0.03%) 0.0001 -0.4741 0.0043 -0.2478 0.0101 0.1456 0.0115 0.8319 -0.0075 0.0008 0.0089 -0.0044 -0.0013 -0.0147 ( 38.14%) 0.6176* H 49 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0081 -0.0060 -0.0295 54. (1.98207) BD ( 1) C 41 - C 42 ( 50.21%) 0.7086* C 41 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0003 0.5285 0.0064 0.1277 0.0186 -0.1015 -0.0177 -0.8324 0.0039 -0.0016 -0.0027 0.0020 -0.0014 0.0197 ( 49.79%) 0.7056* C 42 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) 0.0003 0.5237 0.0069 -0.1691 0.0224 0.1012 -0.0186 0.8279 0.0127 -0.0025 -0.0079 0.0049 0.0014 0.0189 55. (1.97310) BD ( 1) C 41 - H 46 ( 61.21%) 0.7824* C 41 s( 22.26%)p 3.49( 77.71%)d 0.00( 0.03%) 0.0001 -0.4717 0.0086 0.4261 -0.0177 0.7020 0.0021 -0.3200 -0.0093 -0.0129 0.0073 0.0087 0.0032 0.0050 ( 38.79%) 0.6228* H 46 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0028 -0.0134 -0.0258 0.0112 56. (1.97795) BD ( 1) C 41 - H 50 ( 62.59%) 0.7912* C 41 s( 23.28%)p 3.30( 76.70%)d 0.00( 0.03%) -0.0001 0.4824 -0.0055 0.7678 -0.0116 0.0484 -0.0128 0.4180 0.0012 0.0027 0.0125 0.0008 0.0107 -0.0032 ( 37.41%) 0.6116* H 50 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0038 -0.0290 -0.0031 -0.0144 57. (1.97635) BD ( 1) C 42 - H 51 ( 61.85%) 0.7865* C 42 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%) -0.0001 0.4747 -0.0005 0.3316 0.0075 -0.8038 0.0170 -0.1339 -0.0030 -0.0100 -0.0017 0.0042 -0.0105 -0.0084 ( 38.15%) 0.6176* H 51 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 -0.0131 0.0276 0.0051 58. (1.97607) BD ( 1) C 42 - H 52 ( 62.09%) 0.7880* C 42 s( 22.52%)p 3.44( 77.44%)d 0.00( 0.03%) -0.0001 0.4744 -0.0113 0.6184 0.0150 0.5757 -0.0221 -0.2448 -0.0032 0.0141 -0.0063 -0.0063 -0.0009 -0.0082 ( 37.91%) 0.6157* H 52 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0048 -0.0246 -0.0192 0.0073 59. (1.99923) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0002 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 60. (1.99896) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 -0.0000 0.0003 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 61. (1.99924) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 62. (1.99897) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0002 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 63. (1.99970) CR ( 1) O 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 64. (1.99975) CR ( 1) O 6 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 65. (1.99971) CR ( 1) O 7 s(100.00%) 1.0000 0.0002 0.0000 0.0001 -0.0000 0.0001 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 66. (1.99977) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 67. (1.99933) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 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 -0.0002 -0.0000 -0.0000 -0.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 69. (1.99926) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0001 -0.0000 0.0002 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 70. (1.99918) CR ( 1) C 20 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 71. (1.99917) CR ( 1) C 21 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 72. (1.99928) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0001 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 0.0001 -0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 74. (1.99926) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 75. (1.99972) CR ( 1) O 35 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 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 -0.0001 0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 77. (1.99927) CR ( 1) C 37 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 78. (1.99919) CR ( 1) C 38 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 79. (1.99917) CR ( 1) C 39 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0002 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (1.99929) CR ( 1) C 40 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0001 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 81. (1.99926) 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 -0.0000 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. (1.99975) CR ( 1) O 54 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 85. (1.95364) LP ( 1) O 5 s( 36.38%)p 1.75( 63.58%)d 0.00( 0.04%) -0.0002 0.6031 0.0017 0.0401 -0.0006 -0.6456 0.0032 -0.4663 0.0012 0.0006 -0.0003 -0.0182 0.0097 -0.0001 86. (1.79363) LP ( 2) O 5 s( 0.33%)p99.99( 99.61%)d 0.21( 0.07%) 0.0001 0.0570 -0.0027 -0.9916 -0.0009 0.0604 -0.0033 -0.0952 0.0005 -0.0161 -0.0202 -0.0012 -0.0017 -0.0028 87. (1.97095) LP ( 1) O 6 s( 55.52%)p 0.80( 44.46%)d 0.00( 0.02%) -0.0004 0.7451 -0.0093 0.0360 -0.0003 -0.5865 0.0013 0.3152 -0.0023 0.0011 -0.0002 0.0085 0.0089 0.0009 88. (1.84993) LP ( 2) O 6 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) -0.0001 0.0036 -0.0003 -0.1384 0.0012 0.4656 -0.0050 0.8735 -0.0074 -0.0043 0.0005 0.0167 -0.0126 -0.0211 89. (1.95650) LP ( 1) O 7 s( 37.18%)p 1.69( 62.77%)d 0.00( 0.04%) -0.0002 0.6098 0.0017 -0.4916 0.0015 0.4784 -0.0009 0.3964 -0.0028 0.0121 0.0120 -0.0115 -0.0019 0.0041 90. (1.80872) LP ( 2) O 7 s( 0.28%)p99.99( 99.65%)d 0.24( 0.07%) 0.0001 0.0531 -0.0028 -0.7189 -0.0018 -0.6739 0.0025 -0.1597 -0.0016 -0.0028 0.0098 0.0124 -0.0199 0.0051 91. (1.97578) LP ( 1) O 8 s( 55.85%)p 0.79( 44.13%)d 0.00( 0.02%) -0.0005 0.7473 -0.0104 -0.2602 -0.0002 0.5143 -0.0024 -0.3303 0.0034 0.0077 -0.0039 0.0085 0.0051 0.0005 92. (1.83942) LP ( 2) O 8 s( 0.03%)p99.99( 99.87%)d 4.03( 0.10%) -0.0001 0.0158 -0.0001 0.4096 -0.0047 -0.3550 0.0033 -0.8395 0.0095 -0.0150 -0.0041 0.0145 -0.0036 -0.0233 93. (1.95860) LP ( 1) O 35 s( 36.01%)p 1.78( 63.95%)d 0.00( 0.04%) -0.0002 0.6001 0.0015 -0.1675 0.0003 0.5323 -0.0017 -0.5728 0.0015 0.0032 -0.0055 0.0175 0.0065 -0.0053 94. (1.79748) LP ( 2) O 35 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0032 0.0032 0.8459 0.0002 0.4892 -0.0019 0.2106 -0.0012 -0.0105 0.0187 0.0078 0.0088 0.0080 95. (1.96787) LP ( 1) O 36 s( 55.25%)p 0.81( 44.73%)d 0.00( 0.02%) -0.0004 0.7433 -0.0104 -0.3562 0.0020 0.5485 -0.0004 0.1397 -0.0024 0.0095 0.0029 -0.0034 0.0049 0.0040 96. (1.85620) LP ( 2) O 36 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0097 0.0013 -0.0652 0.0009 -0.2980 0.0023 0.9518 -0.0093 -0.0031 0.0147 -0.0215 -0.0086 -0.0107 97. (1.95573) LP ( 1) O 53 s( 35.97%)p 1.78( 63.99%)d 0.00( 0.04%) -0.0001 0.5998 0.0016 0.4497 -0.0015 0.5544 -0.0020 0.3610 -0.0020 -0.0122 -0.0083 -0.0124 0.0028 0.0042 98. (1.80668) LP ( 2) O 53 s( 0.06%)p99.99( 99.88%)d 1.10( 0.06%) 0.0000 0.0238 0.0030 -0.8350 0.0008 0.4900 -0.0010 0.2480 0.0020 0.0062 0.0098 -0.0117 0.0180 -0.0061 99. (1.96949) LP ( 1) O 54 s( 55.24%)p 0.81( 44.74%)d 0.00( 0.02%) -0.0005 0.7432 -0.0106 0.2437 -0.0010 0.5143 -0.0007 -0.3515 0.0032 -0.0066 0.0032 0.0089 0.0055 -0.0000 100. (1.84912) LP ( 2) O 54 s( 0.01%)p 1.00( 99.90%)d 0.00( 0.09%) -0.0001 0.0087 0.0010 -0.4700 0.0050 -0.3448 0.0044 -0.8119 0.0079 0.0150 0.0014 0.0136 -0.0033 -0.0225 101. (0.02048) RY*( 1) C 1 s( 21.21%)p 3.70( 78.55%)d 0.01( 0.24%) -0.0000 -0.0605 0.4566 0.0282 -0.4039 -0.0426 0.7119 0.0089 -0.3360 0.0300 -0.0287 0.0205 0.0160 -0.0000 102. (0.01187) RY*( 2) C 1 s( 0.10%)p99.99( 49.81%)d99.99( 50.09%) 0.0000 0.0316 0.0032 -0.0261 0.2688 0.0068 -0.1480 0.0538 -0.6327 -0.2530 -0.1381 0.3449 -0.0738 -0.5417 103. (0.00659) RY*( 3) C 1 s( 0.71%)p 3.56( 2.54%)d99.99( 96.75%) 0.0000 -0.0005 0.0845 0.0555 0.0466 0.0383 0.0525 0.0178 0.1249 -0.4020 0.6562 0.4564 0.3902 0.1209 104. (0.00397) RY*( 4) C 1 s( 11.97%)p 4.94( 59.14%)d 2.41( 28.89%) -0.0000 0.0148 0.3456 -0.0022 -0.2958 -0.0214 -0.5824 -0.0232 -0.4046 0.1568 0.1119 0.1107 -0.1304 0.4718 105. (0.00373) RY*( 5) C 1 s( 18.44%)p 2.21( 40.80%)d 2.21( 40.77%) -0.0000 -0.0076 0.4293 -0.0005 -0.3815 -0.0340 -0.2707 0.0129 0.4334 -0.2102 0.0749 -0.0440 -0.2737 -0.5301 106. (0.00255) RY*( 6) C 1 s( 19.61%)p 1.66( 32.52%)d 2.44( 47.88%) -0.0000 0.0084 0.4427 0.0350 0.5534 -0.0260 -0.0017 0.0194 -0.1291 -0.0048 0.3508 -0.5952 -0.0115 -0.0356 107. (0.00084) RY*( 7) C 1 s( 24.44%)p 0.54( 13.24%)d 2.55( 62.32%) -0.0000 0.0143 0.4942 0.0215 0.2619 0.0070 -0.0976 -0.0169 0.2312 -0.0170 -0.5798 0.2044 0.4830 0.1079 108. (0.00033) RY*( 8) C 1 s( 3.55%)p 6.72( 23.86%)d20.43( 72.58%) -0.0000 0.0057 0.1884 -0.0094 0.3891 -0.0112 0.1964 -0.0094 0.2200 0.2406 0.0527 0.4854 -0.6372 0.1533 109. (0.00005) RY*( 9) C 1 s( 0.18%)p 2.71( 0.47%)d99.99( 99.35%) 110. (0.00444) RY*( 1) C 2 s( 6.50%)p12.23( 79.44%)d 2.17( 14.07%) -0.0000 -0.0155 0.2544 0.0243 -0.3444 -0.0299 0.7007 -0.0095 -0.4281 0.1282 0.0712 -0.0488 0.1573 0.3033 111. (0.00286) RY*( 2) C 2 s( 4.77%)p19.22( 91.71%)d 0.74( 3.51%) 0.0000 0.0181 0.2177 0.0110 0.5994 0.0142 -0.2589 -0.0199 -0.7001 0.0263 -0.0374 -0.1254 -0.0597 0.1173 112. (0.00224) RY*( 3) C 2 s( 11.61%)p 2.90( 33.66%)d 4.71( 54.73%) -0.0000 -0.0146 0.3404 0.0285 0.3026 -0.0072 0.2218 0.0118 0.4414 0.0049 0.0486 -0.2551 -0.5634 0.4030 113. (0.00182) RY*( 4) C 2 s( 11.88%)p 4.12( 48.89%)d 3.30( 39.24%) -0.0000 0.0040 0.3446 0.0083 -0.5589 -0.0043 -0.3985 0.0002 -0.1327 0.2802 -0.2945 -0.3311 -0.3177 -0.1290 114. (0.00120) RY*( 5) C 2 s( 4.70%)p 2.13( 10.03%)d18.14( 85.27%) 0.0000 -0.0049 0.2168 0.0019 0.0779 0.0188 0.2953 -0.0085 -0.0815 -0.2782 -0.5301 0.4763 -0.3259 -0.4015 115. (0.00082) RY*( 6) C 2 s( 18.09%)p 0.73( 13.14%)d 3.80( 68.77%) 0.0000 0.0063 0.4253 -0.0034 -0.0747 0.0246 -0.3277 -0.0083 0.1331 0.1510 0.0121 0.6562 0.2088 0.4366 116. (0.00061) RY*( 7) C 2 s( 28.19%)p 0.07( 2.08%)d 2.47( 69.73%) -0.0000 -0.0084 0.5309 0.0276 -0.1023 -0.0279 -0.0869 0.0251 0.0241 -0.5956 0.4731 -0.1296 0.1430 -0.2855 117. (0.00021) RY*( 8) C 2 s( 8.17%)p 1.62( 13.22%)d 9.62( 78.61%) -0.0000 -0.0039 0.2859 -0.0011 0.2186 -0.0092 0.0766 -0.0174 0.2795 0.0413 -0.5297 -0.3455 0.6183 -0.0446 118. (0.00016) RY*( 9) C 2 s( 6.07%)p 1.37( 8.30%)d14.12( 85.64%) 0.0000 0.0023 0.2463 -0.0102 0.2182 0.0030 0.1570 -0.0030 0.1027 0.6685 0.3431 0.1094 0.0153 -0.5288 119. (0.02166) RY*( 1) C 3 s( 21.06%)p 3.73( 78.59%)d 0.02( 0.35%) -0.0000 -0.0618 0.4547 -0.0064 0.0634 0.0540 -0.8435 -0.0037 0.2594 0.0022 0.0219 -0.0166 0.0298 0.0436 120. (0.01246) RY*( 2) C 3 s( 0.08%)p99.99( 59.88%)d99.99( 40.04%) 0.0000 0.0289 0.0003 -0.0024 -0.0645 -0.0141 0.1864 -0.0595 0.7457 -0.1160 0.0525 0.4123 -0.1873 -0.4232 121. (0.00695) RY*( 3) C 3 s( 0.38%)p 8.84( 3.38%)d99.99( 96.24%) 0.0000 -0.0001 0.0618 0.0733 0.1643 0.0063 -0.0002 0.0009 -0.0365 0.5445 -0.7787 0.0907 -0.0924 -0.2067 122. (0.00502) RY*( 4) C 3 s( 8.64%)p 9.25( 79.93%)d 1.32( 11.43%) -0.0000 0.0051 0.2939 -0.0304 -0.8892 0.0086 0.0814 0.0117 -0.0302 -0.1363 -0.2913 -0.0085 0.0652 0.0810 123. (0.00380) RY*( 5) C 3 s( 11.00%)p 2.47( 27.19%)d 5.62( 61.81%) 0.0000 -0.0100 0.3316 -0.0032 -0.0060 0.0226 -0.0226 -0.0229 -0.5199 -0.1189 0.1897 0.0497 -0.3691 -0.6552 124. (0.00291) RY*( 6) C 3 s( 34.75%)p 0.87( 30.35%)d 1.00( 34.89%) -0.0000 0.0140 0.5894 0.0054 0.2215 0.0458 0.4299 -0.0034 0.2598 0.0287 0.0239 -0.5869 -0.0263 0.0487 125. (0.00117) RY*( 7) C 3 s( 23.37%)p 0.60( 14.07%)d 2.68( 62.56%) -0.0000 0.0118 0.4833 0.0031 0.2306 -0.0010 0.2315 0.0297 -0.1819 -0.0682 0.0136 0.6829 0.1386 0.3676 126. (0.00058) RY*( 8) C 3 s( 0.45%)p16.51( 7.37%)d99.99( 92.19%) -0.0000 0.0037 0.0667 0.0239 -0.2658 0.0040 0.0388 0.0039 0.0302 0.7948 0.5061 0.0825 -0.1346 0.0951 127. (0.00008) RY*( 9) C 3 s( 0.46%)p 0.42( 0.19%)d99.99( 99.34%) 128. (0.00457) RY*( 1) C 4 s( 6.59%)p12.41( 81.74%)d 1.77( 11.67%) -0.0000 -0.0116 0.2564 -0.0006 0.1404 0.0381 -0.7629 0.0141 0.4626 0.1410 -0.0860 -0.1134 0.1290 0.2448 129. (0.00282) RY*( 2) C 4 s( 2.81%)p33.50( 94.28%)d 1.03( 2.91%) 0.0000 0.0210 0.1664 0.0109 -0.0008 -0.0124 0.5563 0.0225 0.7953 -0.0648 0.0919 -0.0803 -0.0147 0.0989 130. (0.00218) RY*( 3) C 4 s( 1.43%)p47.50( 67.98%)d21.37( 30.59%) -0.0000 -0.0111 0.1191 0.0168 0.7949 0.0135 0.1355 -0.0028 -0.1705 -0.2870 -0.2540 -0.2718 -0.1970 0.2152 131. (0.00186) RY*( 4) C 4 s( 24.43%)p 1.00( 24.38%)d 2.10( 51.20%) -0.0000 -0.0055 0.4942 0.0109 -0.4301 0.0270 -0.0030 -0.0039 -0.2407 -0.4106 0.2267 -0.4742 0.0155 0.2586 132. (0.00112) RY*( 5) C 4 s( 6.55%)p 0.80( 5.22%)d13.46( 88.22%) 0.0000 -0.0038 0.2560 0.0092 0.1093 -0.0141 -0.1829 0.0111 0.0803 -0.5560 0.2852 0.6210 -0.2466 -0.2129 133. (0.00088) RY*( 6) C 4 s( 18.12%)p 0.42( 7.58%)d 4.10( 74.30%) 0.0000 0.0027 0.4257 0.0130 -0.1466 -0.0200 0.1887 0.0101 -0.1341 0.0777 -0.5920 0.4724 0.2533 0.3150 134. (0.00064) RY*( 7) C 4 s( 19.97%)p 0.05( 0.99%)d 3.96( 79.04%) -0.0000 -0.0075 0.4468 0.0109 -0.0887 0.0400 -0.0034 -0.0181 -0.0027 0.3595 -0.2310 -0.1413 -0.6149 -0.4579 135. (0.00024) RY*( 8) C 4 s( 15.53%)p 1.05( 16.27%)d 4.39( 68.20%) -0.0000 -0.0022 0.3941 -0.0119 0.3200 0.0024 0.1383 0.0150 -0.2019 0.5000 0.6024 0.1327 0.2085 0.0899 136. (0.00019) RY*( 9) C 4 s( 4.53%)p 0.45( 2.05%)d20.64( 93.43%) 0.0000 0.0035 0.2127 -0.0024 0.1398 -0.0082 0.0134 -0.0053 0.0254 -0.1732 -0.1411 -0.1831 0.6296 -0.6741 137. (0.00281) RY*( 1) O 5 s( 1.50%)p62.90( 94.26%)d 2.83( 4.24%) 0.0000 -0.0100 0.1220 0.0004 0.3382 -0.0075 -0.7933 -0.0014 -0.4459 0.0496 -0.0207 -0.1725 0.0376 0.0915 138. (0.00265) RY*( 2) O 5 s( 16.98%)p 4.69( 79.69%)d 0.20( 3.33%) 0.0000 -0.0031 0.4120 0.0002 -0.7494 0.0001 0.0408 0.0007 -0.4833 -0.1071 0.0171 -0.1053 -0.0340 0.0965 139. (0.00122) RY*( 3) O 5 s( 68.32%)p 0.40( 27.61%)d 0.06( 4.07%) 0.0000 -0.0002 0.8266 -0.0046 0.4300 0.0012 0.2979 0.0056 0.0493 0.0902 -0.0168 -0.1188 -0.0646 -0.1184 140. (0.00066) RY*( 4) O 5 s( 5.84%)p13.68( 79.90%)d 2.44( 14.27%) 0.0000 -0.0037 0.2416 0.0026 -0.3265 -0.0028 -0.4967 0.0003 0.6676 -0.0618 0.0447 -0.1297 -0.1803 -0.2958 141. (0.00016) RY*( 5) O 5 s( 0.18%)p11.96( 2.17%)d99.99( 97.64%) -0.0000 0.0013 0.0426 -0.0015 0.1463 0.0017 0.0011 -0.0055 0.0175 -0.7213 0.6485 0.0589 -0.0583 0.1695 142. (0.00006) RY*( 6) O 5 s( 2.84%)p 4.43( 12.58%)d29.76( 84.57%) 143. (0.00004) RY*( 7) O 5 s( 4.27%)p 0.64( 2.72%)d21.79( 93.01%) 144. (0.00002) RY*( 8) O 5 s( 0.05%)p10.15( 0.50%)d99.99( 99.45%) 145. (0.00001) RY*( 9) O 5 s( 0.05%)p15.49( 0.79%)d99.99( 99.16%) 146. (0.00193) RY*( 1) O 6 s( 0.91%)p99.99( 97.99%)d 1.20( 1.10%) 0.0000 0.0026 0.0954 -0.0002 -0.0535 0.0028 0.4497 0.0052 0.8802 -0.0169 -0.0052 0.0810 -0.0334 -0.0546 147. (0.00076) RY*( 2) O 6 s( 0.27%)p99.99( 98.35%)d 5.06( 1.38%) 0.0000 -0.0001 0.0522 -0.0077 0.9836 -0.0013 0.1258 -0.0004 -0.0084 0.0329 -0.1089 0.0004 0.0261 0.0129 148. (0.00046) RY*( 3) O 6 s( 93.00%)p 0.07( 6.27%)d 0.01( 0.73%) 0.0000 -0.0062 0.9643 0.0017 -0.0754 -0.0156 0.1510 0.0098 -0.1842 0.0045 -0.0128 0.0370 0.0312 0.0691 149. (0.00016) RY*( 4) O 6 s( 4.26%)p21.34( 90.92%)d 1.13( 4.82%) 0.0000 0.0145 0.2059 -0.0015 0.0905 0.0108 -0.8563 -0.0087 0.4093 0.0045 -0.0768 0.1822 0.0859 0.0411 150. (0.00004) RY*( 5) O 6 s( 1.43%)p 2.30( 3.28%)d66.76( 95.29%) 151. (0.00001) RY*( 6) O 6 s( 0.10%)p16.15( 1.60%)d99.99( 98.30%) 152. (0.00001) RY*( 7) O 6 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 153. (0.00001) RY*( 8) O 6 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) 154. (0.00001) RY*( 9) O 6 s( 0.03%)p37.68( 1.10%)d99.99( 98.87%) 155. (0.00285) RY*( 1) O 7 s( 4.79%)p18.80( 90.08%)d 1.07( 5.13%) -0.0000 -0.0107 0.2186 -0.0045 -0.4842 0.0046 0.6296 0.0015 0.5196 0.0522 0.0793 -0.1528 -0.0144 0.1368 156. (0.00267) RY*( 2) O 7 s( 15.00%)p 5.52( 82.76%)d 0.15( 2.24%) -0.0000 -0.0001 0.3874 0.0001 -0.5487 -0.0010 -0.7092 -0.0003 0.1534 -0.0022 -0.0374 -0.0607 -0.1157 0.0627 157. (0.00123) RY*( 3) O 7 s( 71.40%)p 0.34( 24.25%)d 0.06( 4.35%) -0.0000 -0.0006 0.8450 -0.0016 0.4872 -0.0023 0.0714 -0.0073 -0.0022 -0.0682 0.1368 -0.0943 0.0292 -0.1019 158. (0.00064) RY*( 4) O 7 s( 2.34%)p35.49( 83.10%)d 6.22( 14.56%) -0.0000 -0.0051 0.1529 0.0014 -0.4352 0.0039 0.2591 0.0000 -0.7579 -0.1415 0.1345 -0.1183 -0.1425 -0.2705 159. (0.00016) RY*( 5) O 7 s( 0.14%)p12.36( 1.70%)d99.99( 98.16%) 0.0000 0.0017 0.0371 -0.0005 0.0996 -0.0020 0.0812 0.0053 0.0218 0.2366 -0.7133 -0.2633 -0.5572 -0.1925 160. (0.00005) RY*( 6) O 7 s( 1.83%)p 7.30( 13.36%)d46.35( 84.81%) 161. (0.00004) RY*( 7) O 7 s( 4.49%)p 0.81( 3.65%)d20.46( 91.86%) 162. (0.00001) RY*( 8) O 7 s( 0.03%)p30.83( 0.85%)d99.99( 99.12%) 163. (0.00001) RY*( 9) O 7 s( 0.01%)p 1.00( 0.48%)d99.99( 99.52%) 164. (0.00197) RY*( 1) O 8 s( 0.78%)p99.99( 98.25%)d 1.24( 0.97%) -0.0000 0.0034 0.0882 0.0038 0.4534 -0.0019 -0.3007 -0.0069 -0.8286 -0.0397 -0.0264 0.0617 -0.0051 -0.0596 165. (0.00061) RY*( 2) O 8 s( 0.69%)p99.99( 97.40%)d 2.77( 1.91%) -0.0000 0.0003 0.0830 -0.0096 0.7997 -0.0054 0.5185 -0.0030 0.2561 -0.0076 0.0823 0.0759 0.0293 0.0750 166. (0.00041) RY*( 3) O 8 s( 96.15%)p 0.03( 3.13%)d 0.01( 0.72%) 0.0000 -0.0056 0.9806 -0.0071 -0.0657 0.0152 -0.1199 -0.0102 0.1104 0.0086 -0.0362 0.0338 0.0204 0.0652 167. (0.00014) RY*( 4) O 8 s( 1.14%)p81.68( 93.35%)d 4.81( 5.50%) -0.0000 0.0168 0.1056 0.0060 -0.3743 -0.0116 0.7637 0.0098 -0.4582 0.0409 -0.0942 0.2010 0.0443 0.0458 168. (0.00004) RY*( 5) O 8 s( 1.00%)p 4.76( 4.74%)d94.64( 94.26%) 169. (0.00000) RY*( 6) O 8 s( 0.02%)p90.34( 1.69%)d99.99( 98.29%) 170. (0.00001) RY*( 7) O 8 s( 0.02%)p19.28( 0.39%)d99.99( 99.59%) 171. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 172. (0.00001) RY*( 9) O 8 s( 0.20%)p 5.64( 1.10%)d99.99( 98.70%) 173. (0.00429) RY*( 1) C 9 s( 3.08%)p29.97( 92.44%)d 1.45( 4.47%) -0.0000 0.0095 0.1754 -0.0134 -0.7124 0.0072 0.5897 0.0045 0.2624 -0.0430 -0.1836 0.0735 -0.0564 0.0249 174. (0.00282) RY*( 2) C 9 s( 1.62%)p58.15( 94.32%)d 2.50( 4.06%) 0.0000 0.0030 0.1273 -0.0094 -0.4481 -0.0095 -0.7815 -0.0054 0.3626 -0.0566 -0.1401 -0.1128 -0.0540 0.0456 175. (0.00066) RY*( 3) C 9 s( 26.29%)p 2.55( 66.91%)d 0.26( 6.80%) 0.0000 0.0101 0.5126 0.0007 0.4160 -0.0027 0.1331 -0.0294 0.6910 0.1053 0.1952 -0.1149 0.0591 -0.0466 176. (0.00016) RY*( 4) C 9 s( 52.47%)p 0.59( 30.85%)d 0.32( 16.68%) 0.0000 -0.0108 0.7243 0.0007 -0.1081 -0.0047 -0.0476 0.0066 -0.5426 0.0708 0.0624 -0.2978 -0.1478 -0.2176 177. (0.00011) RY*( 5) C 9 s( 1.63%)p 5.73( 9.35%)d54.53( 89.02%) -0.0000 -0.0000 0.1278 -0.0091 0.3032 0.0026 0.0053 0.0033 0.0379 -0.3909 -0.7249 0.2105 -0.3558 -0.2026 178. (0.00008) RY*( 6) C 9 s( 10.04%)p 0.26( 2.62%)d 8.70( 87.34%) 179. (0.00002) RY*( 7) C 9 s( 2.10%)p 1.06( 2.23%)d45.45( 95.67%) 180. (0.00001) RY*( 8) C 9 s( 1.82%)p 0.37( 0.67%)d53.69( 97.51%) 181. (0.00001) RY*( 9) C 9 s( 0.94%)p 0.79( 0.75%)d99.99( 98.31%) 182. (0.00261) RY*( 1) H 10 s( 99.07%)p 0.01( 0.93%) 0.0060 0.9953 -0.0947 -0.0073 -0.0158 183. (0.00019) RY*( 2) H 10 s( 0.01%)p 1.00( 99.99%) 0.0050 0.0070 0.0989 -0.9521 0.2891 184. (0.00015) RY*( 3) H 10 s( 0.17%)p99.99( 99.83%) -0.0123 0.0394 0.5622 -0.1857 -0.8048 185. (0.00004) RY*( 4) H 10 s( 0.85%)p99.99( 99.15%) 186. (0.00166) RY*( 1) H 11 s( 97.80%)p 0.02( 2.20%) 0.0045 0.9889 -0.0600 0.1342 -0.0204 187. (0.00023) RY*( 2) H 11 s( 0.61%)p99.99( 99.39%) 0.0000 0.0783 0.9398 -0.1970 -0.2680 188. (0.00016) RY*( 3) H 11 s( 0.13%)p99.99( 99.87%) -0.0034 0.0359 -0.3360 -0.5322 -0.7763 189. (0.00004) RY*( 4) H 11 s( 1.56%)p63.07( 98.44%) 190. (0.00180) RY*( 1) H 12 s( 98.51%)p 0.02( 1.49%) 0.0046 0.9925 0.0618 -0.0581 -0.0881 191. (0.00020) RY*( 2) H 12 s( 0.02%)p99.99( 99.98%) 0.0021 0.0147 -0.5481 -0.7818 0.2970 192. (0.00015) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 0.0081 0.0122 0.6615 -0.1877 0.7259 193. (0.00004) RY*( 4) H 12 s( 1.54%)p63.77( 98.46%) 194. (0.00414) RY*( 1) C 13 s( 2.81%)p33.05( 92.91%)d 1.52( 4.28%) -0.0000 0.0107 0.1673 -0.0052 -0.0541 -0.0150 -0.8935 -0.0076 -0.3571 -0.0935 0.0430 0.1487 -0.0569 0.0826 195. (0.00284) RY*( 2) C 13 s( 2.03%)p46.12( 93.39%)d 2.26( 4.58%) 0.0000 0.0033 0.1423 -0.0123 -0.7060 -0.0001 0.3252 0.0018 -0.5741 -0.0443 0.1207 -0.0183 -0.1167 0.1238 196. (0.00064) RY*( 3) C 13 s( 29.04%)p 2.17( 63.04%)d 0.27( 7.92%) 0.0000 0.0094 0.5388 -0.0086 0.5748 0.0006 0.2058 0.0266 -0.5068 0.0906 -0.0048 -0.2088 0.1175 -0.1164 197. (0.00017) RY*( 4) C 13 s( 46.06%)p 0.75( 34.39%)d 0.42( 19.55%) -0.0000 -0.0108 0.6786 -0.0002 -0.2850 0.0065 -0.1019 -0.0082 0.5022 -0.0928 0.2443 -0.3289 -0.0094 -0.1375 198. (0.00012) RY*( 5) C 13 s( 2.90%)p 3.31( 9.60%)d30.18( 87.50%) -0.0000 -0.0008 0.1703 -0.0052 0.2363 -0.0062 0.1864 -0.0047 0.0728 -0.4718 0.3295 0.5378 -0.4878 0.1292 199. (0.00007) RY*( 6) C 13 s( 13.73%)p 0.27( 3.72%)d 6.01( 82.55%) 200. (0.00001) RY*( 7) C 13 s( 1.32%)p 0.38( 0.50%)d74.30( 98.18%) 201. (0.00001) RY*( 8) C 13 s( 0.05%)p11.44( 0.52%)d99.99( 99.44%) 202. (0.00002) RY*( 9) C 13 s( 2.08%)p 0.99( 2.05%)d46.19( 95.88%) 203. (0.00308) RY*( 1) H 14 s( 99.49%)p 0.01( 0.51%) 0.0047 0.9975 -0.0546 -0.0454 0.0038 204. (0.00020) RY*( 2) H 14 s( 0.06%)p99.99( 99.94%) 0.0017 0.0242 -0.3415 0.9367 -0.0734 205. (0.00014) RY*( 3) H 14 s( 0.03%)p99.99( 99.97%) -0.0110 0.0122 0.1739 0.1394 0.9747 206. (0.00005) RY*( 4) H 14 s( 0.51%)p99.99( 99.49%) 207. (0.00177) RY*( 1) H 15 s( 97.85%)p 0.02( 2.15%) 0.0044 0.9892 0.0302 -0.1430 0.0099 208. (0.00022) RY*( 2) H 15 s( 0.66%)p99.99( 99.34%) 0.0003 0.0813 0.5207 0.7053 0.4742 209. (0.00016) RY*( 3) H 15 s( 0.16%)p99.99( 99.84%) -0.0034 0.0402 -0.7749 0.1566 0.6110 210. (0.00004) RY*( 4) H 15 s( 1.42%)p69.42( 98.58%) 211. (0.00157) RY*( 1) H 16 s( 97.99%)p 0.02( 2.01%) 0.0050 0.9899 -0.0109 0.0795 0.1169 212. (0.00020) RY*( 2) H 16 s( 0.04%)p99.99( 99.96%) 0.0028 0.0210 -0.8582 0.2655 -0.4387 213. (0.00014) RY*( 3) H 16 s( 0.05%)p99.99( 99.95%) 0.0086 0.0216 0.4962 0.6481 -0.5773 214. (0.00004) RY*( 4) H 16 s( 2.01%)p48.81( 97.99%) 215. (0.00541) RY*( 1) H 17 s( 99.58%)p 0.00( 0.42%) 0.0094 0.9979 0.0294 -0.0030 0.0574 216. (0.00021) RY*( 2) H 17 s( 0.07%)p99.99( 99.93%) -0.0174 0.0195 -0.6542 0.7549 0.0372 217. (0.00012) RY*( 3) H 17 s( 0.41%)p99.99( 99.59%) -0.0164 0.0617 -0.2874 -0.2050 -0.9334 218. (0.00004) RY*( 4) H 17 s( 0.07%)p99.99( 99.93%) 219. (0.00352) RY*( 1) H 18 s( 99.20%)p 0.01( 0.80%) 0.0078 0.9960 0.0562 -0.0256 -0.0645 220. (0.00021) RY*( 2) H 18 s( 0.51%)p99.99( 99.49%) 0.0001 0.0715 -0.3728 0.8028 0.4598 221. (0.00008) RY*( 3) H 18 s( 0.32%)p99.99( 99.68%) 222. (0.00004) RY*( 4) H 18 s( 0.09%)p99.99( 99.91%) 223. (0.02013) RY*( 1) C 19 s( 20.44%)p 3.88( 79.23%)d 0.02( 0.33%) -0.0000 -0.0670 0.4472 0.0140 -0.4602 -0.0507 0.7558 0.0076 -0.0805 0.0180 -0.0179 0.0427 0.0041 0.0283 224. (0.01261) RY*( 2) C 19 s( 0.06%)p99.99( 59.30%)d99.99( 40.64%) -0.0000 -0.0124 0.0221 -0.0116 0.1571 -0.0068 -0.0416 0.0673 -0.7496 -0.0063 -0.3538 0.4636 0.1765 0.1874 225. (0.00666) RY*( 3) C 19 s( 0.08%)p46.90( 3.78%)d99.99( 96.14%) 0.0000 0.0037 0.0281 -0.0631 -0.1269 -0.0395 -0.1250 -0.0123 -0.0189 0.2664 0.3606 0.4584 -0.7079 0.2217 226. (0.00361) RY*( 4) C 19 s( 1.07%)p32.11( 34.45%)d60.10( 64.48%) -0.0000 -0.0035 0.1035 0.0086 0.1194 -0.0157 0.0036 -0.0154 -0.5741 -0.2032 0.4213 -0.3627 -0.2498 -0.4817 227. (0.00313) RY*( 5) C 19 s( 19.41%)p 3.08( 59.78%)d 1.07( 20.82%) -0.0000 0.0180 0.4402 -0.0092 -0.5165 -0.0467 -0.5732 -0.0017 -0.0078 0.0423 -0.3424 -0.0319 -0.0554 -0.2917 228. (0.00248) RY*( 6) C 19 s( 17.22%)p 1.54( 26.44%)d 3.27( 56.34%) -0.0000 -0.0004 0.4149 0.0400 0.4081 -0.0286 0.0280 -0.0043 0.3076 -0.3961 0.0690 0.5208 0.0391 -0.3593 229. (0.00107) RY*( 7) C 19 s( 37.62%)p 0.30( 11.26%)d 1.36( 51.12%) -0.0000 0.0126 0.6133 0.0062 0.2581 -0.0023 -0.2095 0.0320 -0.0316 0.0318 0.2626 -0.2842 0.1581 0.5792 230. (0.00030) RY*( 8) C 19 s( 3.09%)p 8.06( 24.92%)d23.27( 71.98%) -0.0000 -0.0069 0.1758 -0.0119 0.4610 -0.0092 0.1822 0.0038 0.0577 0.2899 -0.5671 -0.2677 -0.4860 -0.0800 231. (0.00005) RY*( 9) C 19 s( 1.13%)p 1.67( 1.89%)d85.75( 96.98%) 232. (0.00337) RY*( 1) C 20 s( 0.07%)p99.99( 93.11%)d99.99( 6.83%) -0.0000 0.0130 0.0223 0.0154 0.6611 -0.0068 -0.4427 -0.0221 -0.5452 -0.1085 0.0235 0.1423 -0.1602 0.1002 233. (0.00225) RY*( 2) C 20 s( 9.17%)p 9.12( 83.60%)d 0.79( 7.23%) -0.0000 0.0213 0.3020 0.0093 -0.3353 -0.0154 0.4597 -0.0037 -0.7155 0.0087 0.1156 0.2244 0.0725 0.0572 234. (0.00096) RY*( 3) C 20 s( 30.02%)p 0.93( 27.83%)d 1.40( 42.15%) 0.0000 -0.0131 0.5478 0.0062 0.3237 -0.0064 0.3837 0.0127 0.1613 -0.1440 -0.1426 -0.2085 -0.4960 -0.3016 235. (0.00046) RY*( 4) C 20 s( 36.50%)p 1.06( 38.75%)d 0.68( 24.75%) -0.0000 0.0073 0.6041 0.0020 -0.2738 0.0134 -0.5567 -0.0028 -0.0492 0.3342 -0.2447 -0.1396 0.1727 -0.1632 236. (0.00031) RY*( 5) C 20 s( 1.72%)p14.87( 25.58%)d42.28( 72.70%) -0.0000 0.0042 0.1311 0.0034 -0.3685 0.0053 -0.3345 -0.0013 0.0900 -0.7327 0.2735 0.2329 -0.2160 -0.1204 237. (0.00012) RY*( 6) C 20 s( 0.21%)p19.81( 4.14%)d99.99( 95.65%) -0.0000 0.0040 0.0455 -0.0136 0.1329 -0.0174 0.0923 0.0014 -0.1213 -0.5405 -0.2512 -0.4828 0.6067 -0.0092 238. (0.00009) RY*( 7) C 20 s( 0.14%)p61.80( 8.40%)d99.99( 91.46%) 239. (0.00003) RY*( 8) C 20 s( 6.88%)p 0.94( 6.46%)d12.59( 86.66%) 240. (0.00004) RY*( 9) C 20 s( 15.39%)p 0.79( 12.19%)d 4.70( 72.42%) 241. (0.00396) RY*( 1) C 21 s( 6.03%)p13.65( 82.37%)d 1.92( 11.60%) 0.0000 0.0203 0.2448 -0.0081 -0.1639 -0.0172 0.1128 0.0416 0.8843 0.0723 -0.2642 -0.0527 0.1534 0.1210 242. (0.00352) RY*( 2) C 21 s( 0.52%)p99.99( 83.99%)d29.64( 15.49%) 0.0000 -0.0214 0.0691 0.0092 -0.2593 -0.0380 0.8379 -0.0092 -0.2625 -0.0067 -0.0840 0.1385 0.3475 0.0887 243. (0.00190) RY*( 3) C 21 s( 25.93%)p 0.17( 4.43%)d 2.69( 69.64%) 0.0000 -0.0116 0.5091 0.0272 0.0938 -0.0209 0.1841 -0.0022 -0.0207 0.1937 0.0262 0.4400 -0.6779 0.0705 244. (0.00115) RY*( 4) C 21 s( 7.54%)p 9.43( 71.14%)d 2.83( 21.31%) 0.0000 0.0159 0.2742 0.0028 -0.7730 0.0164 -0.2921 0.0101 -0.1677 0.3864 0.2107 -0.1255 0.0601 -0.0091 245. (0.00103) RY*( 5) C 21 s( 6.85%)p 1.03( 7.08%)d12.57( 86.07%) 0.0000 -0.0072 0.2616 0.0170 -0.0811 -0.0261 0.2483 -0.0040 0.0397 -0.3830 0.1482 -0.5977 -0.2906 -0.5004 246. (0.00026) RY*( 6) C 21 s( 23.55%)p 0.31( 7.22%)d 2.94( 69.24%) 0.0000 -0.0009 0.4853 0.0148 -0.0280 -0.0232 -0.2607 -0.0126 -0.0499 -0.6488 0.1677 0.3476 0.3453 0.0574 247. (0.00024) RY*( 7) C 21 s( 1.01%)p17.28( 17.49%)d80.54( 81.50%) -0.0000 0.0017 0.1006 -0.0214 0.3410 0.0236 0.1441 -0.0016 0.1919 0.3144 0.8054 -0.0240 0.2556 -0.0398 248. (0.00002) RY*( 8) C 21 s( 19.05%)p 0.88( 16.85%)d 3.36( 64.10%) 249. (0.00003) RY*( 9) C 21 s( 9.55%)p 1.03( 9.83%)d 8.44( 80.62%) 250. (0.00508) RY*( 1) C 22 s( 0.90%)p99.99( 93.73%)d 5.98( 5.37%) -0.0000 0.0044 0.0947 0.0198 0.8573 -0.0125 -0.3761 -0.0102 -0.2454 0.1192 -0.1472 0.0349 0.1257 0.0285 251. (0.00246) RY*( 2) C 22 s( 2.03%)p40.76( 82.66%)d 7.55( 15.31%) -0.0000 0.0261 0.1400 0.0062 -0.0532 0.0114 0.4094 -0.0047 -0.8099 -0.1316 -0.1685 -0.3169 -0.0832 -0.0063 252. (0.00108) RY*( 3) C 22 s( 6.44%)p10.86( 69.94%)d 3.67( 23.62%) 0.0000 -0.0059 0.2537 0.0067 -0.4281 0.0024 -0.6009 0.0151 -0.3934 0.2540 -0.0072 0.3529 -0.1481 -0.1587 253. (0.00072) RY*( 4) C 22 s( 29.81%)p 0.54( 16.09%)d 1.82( 54.10%) 0.0000 0.0021 0.5460 -0.0066 0.1578 -0.0151 0.3382 0.0044 0.1461 -0.0944 -0.1416 0.5076 -0.4564 0.2145 254. (0.00038) RY*( 5) C 22 s( 31.30%)p 0.11( 3.53%)d 2.08( 65.17%) 0.0000 0.0016 0.5594 -0.0092 0.0596 -0.0088 0.1766 0.0041 0.0193 0.2296 0.6426 -0.1102 0.3543 -0.2202 255. (0.00014) RY*( 6) C 22 s( 3.17%)p 3.08( 9.77%)d27.47( 87.06%) -0.0000 -0.0039 0.1780 0.0109 -0.1227 0.0206 -0.2747 0.0179 -0.0794 -0.4902 0.1982 -0.0401 0.2733 0.7174 256. (0.00005) RY*( 7) C 22 s( 0.92%)p11.55( 10.65%)d95.91( 88.43%) 257. (0.00002) RY*( 8) C 22 s( 25.40%)p 0.51( 13.02%)d 2.42( 61.58%) 258. (0.00002) RY*( 9) C 22 s( 0.11%)p 6.14( 0.70%)d99.99( 99.19%) 259. (0.00454) RY*( 1) C 23 s( 0.85%)p99.99( 92.34%)d 8.02( 6.81%) -0.0000 0.0097 0.0916 0.0129 0.5185 -0.0093 -0.3544 0.0225 0.7268 0.1045 0.1388 0.0616 0.0030 0.1846 260. (0.00191) RY*( 2) C 23 s( 1.22%)p66.56( 81.30%)d14.31( 17.48%) -0.0000 0.0225 0.1082 -0.0031 -0.2348 0.0034 0.7163 0.0053 0.4946 -0.3059 0.0036 0.1648 -0.1773 0.1505 261. (0.00115) RY*( 3) C 23 s( 16.91%)p 3.82( 64.64%)d 1.09( 18.44%) 0.0000 -0.0020 0.4112 -0.0095 0.6424 -0.0202 0.3925 -0.0027 -0.2815 0.0834 -0.2845 -0.2701 -0.1054 0.1119 262. (0.00086) RY*( 4) C 23 s( 24.69%)p 1.22( 30.13%)d 1.83( 45.18%) 0.0000 0.0007 0.4969 0.0065 -0.4813 -0.0084 -0.1566 -0.0110 0.2119 0.4435 -0.1939 -0.4001 -0.2397 0.0029 263. (0.00033) RY*( 5) C 23 s( 34.08%)p 0.01( 0.21%)d 1.93( 65.72%) 0.0000 -0.0007 0.5838 -0.0070 -0.0031 -0.0069 0.0278 -0.0067 0.0339 -0.0515 0.1309 0.3168 0.4921 -0.5430 264. (0.00011) RY*( 6) C 23 s( 2.00%)p 4.09( 8.16%)d45.01( 89.84%) 0.0000 -0.0038 0.1412 0.0205 -0.1361 0.0158 -0.2483 -0.0108 0.0262 -0.4511 -0.5729 -0.0286 0.4334 0.4219 265. (0.00008) RY*( 7) C 23 s( 9.76%)p 1.33( 13.03%)d 7.91( 77.21%) 266. (0.00002) RY*( 8) C 23 s( 7.93%)p 0.77( 6.13%)d10.84( 85.94%) 267. (0.00002) RY*( 9) C 23 s( 2.61%)p 1.60( 4.16%)d35.73( 93.23%) 268. (0.00454) RY*( 1) C 24 s( 3.28%)p27.76( 91.17%)d 1.69( 5.54%) -0.0000 0.0249 0.1795 0.0051 0.1870 0.0349 0.9349 0.0010 -0.0383 0.2288 -0.0125 0.0158 -0.0296 -0.0424 269. (0.00195) RY*( 2) C 24 s( 3.65%)p18.56( 67.79%)d 7.82( 28.56%) 0.0000 -0.0193 0.1901 -0.0095 -0.8127 0.0005 0.1270 -0.0070 -0.0343 0.0353 -0.2863 0.0852 -0.1152 0.4265 270. (0.00131) RY*( 3) C 24 s( 0.05%)p99.99( 87.93%)d99.99( 12.02%) 0.0000 -0.0038 0.0216 -0.0098 0.1084 -0.0001 -0.0638 0.0189 -0.9290 0.0539 0.1801 -0.1093 -0.0850 0.2563 271. (0.00055) RY*( 4) C 24 s( 55.02%)p 0.31( 17.29%)d 0.50( 27.69%) 0.0000 0.0050 0.7418 -0.0184 0.3680 -0.0046 -0.1383 -0.0019 0.1340 -0.2093 -0.2066 -0.2036 0.1073 0.3708 272. (0.00038) RY*( 5) C 24 s( 0.81%)p 9.76( 7.90%)d99.99( 91.29%) 0.0000 0.0012 0.0900 -0.0078 0.1478 0.0020 -0.0358 0.0146 -0.2358 -0.2023 -0.4797 0.7700 0.0215 -0.2201 273. (0.00017) RY*( 6) C 24 s( 4.94%)p 0.52( 2.57%)d18.71( 92.49%) -0.0000 0.0000 0.2223 0.0053 -0.0181 -0.0010 0.0000 -0.0250 0.1573 -0.1212 0.7331 0.5183 -0.2436 0.2116 274. (0.00006) RY*( 7) C 24 s( 1.16%)p12.09( 14.06%)d72.85( 84.77%) 275. (0.00004) RY*( 8) C 24 s( 29.03%)p 0.31( 9.10%)d 2.13( 61.87%) 276. (0.00002) RY*( 9) C 24 s( 2.15%)p 1.04( 2.24%)d44.52( 95.62%) 277. (0.00242) RY*( 1) H 25 s( 99.63%)p 0.00( 0.37%) 0.0042 0.9981 -0.0068 0.0260 0.0547 278. (0.00019) RY*( 2) H 25 s( 0.01%)p 1.00( 99.99%) -0.0057 0.0065 0.5674 -0.7616 0.3128 279. (0.00011) RY*( 3) H 25 s( 0.01%)p99.99( 99.99%) 0.0078 -0.0065 -0.8225 -0.5072 0.2573 280. (0.00004) RY*( 4) H 25 s( 0.46%)p99.99( 99.54%) 281. (0.00229) RY*( 1) H 26 s( 99.35%)p 0.01( 0.65%) 0.0057 0.9967 0.0557 -0.0577 0.0083 282. (0.00017) RY*( 2) H 26 s( 0.12%)p99.99( 99.88%) -0.0056 0.0345 -0.8618 -0.1684 0.4771 283. (0.00015) RY*( 3) H 26 s( 0.01%)p99.99( 99.99%) -0.0007 0.0110 0.3007 0.5887 0.7502 284. (0.00004) RY*( 4) H 26 s( 0.61%)p99.99( 99.39%) 285. (0.00258) RY*( 1) H 27 s( 99.08%)p 0.01( 0.92%) 0.0057 0.9954 -0.0083 -0.0593 0.0747 286. (0.00022) RY*( 2) H 27 s( 0.78%)p99.99( 99.22%) -0.0060 0.0878 0.4288 0.3973 -0.8066 287. (0.00015) RY*( 3) H 27 s( 0.03%)p99.99( 99.97%) 0.0130 0.0106 0.2410 0.8131 0.5297 288. (0.00002) RY*( 4) H 27 s( 0.21%)p99.99( 99.79%) 289. (0.00225) RY*( 1) H 28 s( 99.33%)p 0.01( 0.67%) 0.0054 0.9966 0.0548 -0.0611 -0.0011 290. (0.00018) RY*( 2) H 28 s( 0.03%)p99.99( 99.97%) -0.0053 0.0162 -0.5174 -0.1861 -0.8351 291. (0.00015) RY*( 3) H 28 s( 0.00%)p 1.00(100.00%) 0.0037 0.0037 -0.6576 -0.5379 0.5274 292. (0.00004) RY*( 4) H 28 s( 0.74%)p99.99( 99.26%) 293. (0.00171) RY*( 1) H 29 s( 98.84%)p 0.01( 1.16%) 0.0042 0.9942 0.0781 -0.0135 -0.0730 294. (0.00022) RY*( 2) H 29 s( 0.83%)p99.99( 99.17%) -0.0054 0.0911 -0.2560 0.3222 0.9068 295. (0.00018) RY*( 3) H 29 s( 0.03%)p99.99( 99.97%) 0.0015 0.0179 -0.1083 -0.9464 0.3039 296. (0.00004) RY*( 4) H 29 s( 0.40%)p99.99( 99.60%) 297. (0.00141) RY*( 1) H 30 s( 98.99%)p 0.01( 1.01%) 0.0041 0.9949 0.0406 0.0896 -0.0203 298. (0.00019) RY*( 2) H 30 s( 0.04%)p99.99( 99.96%) 0.0081 0.0181 -0.7596 -0.0044 -0.6501 299. (0.00010) RY*( 3) H 30 s( 0.95%)p99.99( 99.05%) -0.0139 0.0966 -0.1396 -0.9702 0.1722 300. (0.00003) RY*( 4) H 30 s( 0.12%)p99.99( 99.88%) 301. (0.00275) RY*( 1) H 31 s( 99.54%)p 0.00( 0.46%) 0.0052 0.9977 -0.0679 -0.0033 0.0006 302. (0.00018) RY*( 2) H 31 s( 0.14%)p99.99( 99.86%) -0.0093 0.0365 0.5747 -0.7505 0.3242 303. (0.00012) RY*( 3) H 31 s( 0.08%)p99.99( 99.92%) 0.0016 0.0281 0.3895 0.6009 0.6975 304. (0.00004) RY*( 4) H 31 s( 0.35%)p99.99( 99.65%) 305. (0.00234) RY*( 1) H 32 s( 99.35%)p 0.01( 0.65%) 0.0053 0.9967 -0.0376 -0.0375 -0.0607 306. (0.00020) RY*( 2) H 32 s( 0.03%)p99.99( 99.97%) 0.0057 0.0149 -0.3773 0.9215 -0.0905 307. (0.00012) RY*( 3) H 32 s( 0.02%)p99.99( 99.98%) 0.0013 0.0147 0.8367 0.2971 -0.4598 308. (0.00004) RY*( 4) H 32 s( 0.70%)p99.99( 99.30%) 309. (0.00183) RY*( 1) H 33 s( 99.46%)p 0.01( 0.54%) 0.0044 0.9973 -0.0191 -0.0680 -0.0195 310. (0.00020) RY*( 2) H 33 s( 0.06%)p99.99( 99.94%) -0.0042 0.0242 -0.7919 0.6035 -0.0897 311. (0.00014) RY*( 3) H 33 s( 0.02%)p99.99( 99.98%) 0.0016 0.0144 -0.1380 -0.0345 0.9897 312. (0.00004) RY*( 4) H 33 s( 0.55%)p99.99( 99.45%) 313. (0.00515) RY*( 1) H 34 s( 99.77%)p 0.00( 0.23%) 0.0070 0.9988 -0.0115 0.0462 -0.0014 314. (0.00019) RY*( 2) H 34 s( 0.12%)p99.99( 99.88%) -0.0044 0.0349 -0.4847 -0.8733 0.0338 315. (0.00011) RY*( 3) H 34 s( 0.01%)p 1.00( 99.99%) -0.0026 0.0091 0.2341 -0.1666 -0.9578 316. (0.00006) RY*( 4) H 34 s( 0.20%)p99.99( 99.80%) 317. (0.00219) RY*( 1) O 35 s( 4.05%)p22.78( 92.23%)d 0.92( 3.72%) -0.0000 0.0087 0.2010 0.0013 -0.2082 -0.0064 -0.8863 0.0021 0.3057 0.0474 0.1168 -0.1005 -0.0970 -0.0430 318. (0.00202) RY*( 2) O 35 s( 6.64%)p13.28( 88.21%)d 0.77( 5.15%) 0.0000 -0.0066 0.2577 -0.0017 -0.7293 0.0030 -0.0012 0.0008 -0.5917 0.0177 -0.1174 0.1777 -0.0754 0.0083 319. (0.00129) RY*( 3) O 35 s( 81.86%)p 0.14( 11.11%)d 0.09( 7.04%) 0.0000 -0.0050 0.9047 -0.0051 0.2952 0.0005 0.1346 0.0039 0.0761 -0.1784 -0.0665 0.1339 0.0010 -0.1272 320. (0.00035) RY*( 4) O 35 s( 0.00%)p 1.00( 67.36%)d 0.48( 32.64%) 0.0000 0.0025 -0.0018 -0.0028 -0.5093 0.0045 0.3615 0.0040 0.5324 -0.2054 0.2000 -0.1509 -0.0307 -0.4696 321. (0.00016) RY*( 5) O 35 s( 0.08%)p31.65( 2.51%)d99.99( 97.41%) -0.0000 -0.0015 0.0281 0.0069 -0.1263 -0.0064 -0.0698 -0.0074 0.0644 -0.2132 -0.4687 -0.3078 0.7776 0.0978 322. (0.00009) RY*( 6) O 35 s( 1.20%)p28.16( 33.70%)d54.41( 65.11%) 323. (0.00002) RY*( 7) O 35 s( 3.85%)p 0.89( 3.41%)d24.06( 92.73%) 324. (0.00001) RY*( 8) O 35 s( 0.74%)p 0.48( 0.36%)d99.99( 98.91%) 325. (0.00001) RY*( 9) O 35 s( 1.61%)p 0.83( 1.34%)d60.31( 97.06%) 326. (0.00223) RY*( 1) O 36 s( 0.40%)p99.99( 98.58%)d 2.52( 1.01%) 0.0000 0.0025 0.0634 -0.0004 -0.1529 -0.0002 -0.3334 0.0067 0.9226 -0.0017 0.0532 -0.0799 -0.0242 -0.0184 327. (0.00075) RY*( 2) O 36 s( 0.86%)p99.99( 97.70%)d 1.66( 1.43%) -0.0000 -0.0016 0.0930 -0.0080 0.8854 -0.0031 0.3489 -0.0006 0.2671 -0.0005 -0.0748 -0.0551 0.0674 -0.0340 328. (0.00035) RY*( 3) O 36 s( 95.18%)p 0.04( 3.40%)d 0.01( 1.42%) 0.0000 -0.0048 0.9756 -0.0079 -0.0077 0.0169 -0.1394 0.0034 -0.1189 0.0226 0.0086 -0.0224 -0.0026 0.1147 329. (0.00023) RY*( 4) O 36 s( 1.94%)p49.27( 95.49%)d 1.33( 2.57%) 0.0000 0.0129 0.1386 -0.0028 -0.4279 -0.0140 0.8508 -0.0062 0.2185 0.0061 0.0192 -0.1229 0.0961 0.0311 330. (0.00005) RY*( 5) O 36 s( 1.31%)p 0.54( 0.71%)d74.66( 97.97%) 331. (0.00001) RY*( 6) O 36 s( 0.01%)p 1.00( 0.85%)d99.99( 99.14%) 332. (0.00001) RY*( 7) O 36 s( 0.00%)p 1.00( 2.12%)d46.14( 97.88%) 333. (0.00001) RY*( 8) O 36 s( 0.00%)p 1.00( 1.37%)d72.16( 98.63%) 334. (0.00001) RY*( 9) O 36 s( 0.29%)p 0.40( 0.12%)d99.99( 99.60%) 335. (0.02107) RY*( 1) C 37 s( 20.08%)p 3.97( 79.77%)d 0.01( 0.14%) -0.0000 -0.0661 0.4432 -0.0224 0.4482 -0.0457 0.7205 0.0115 -0.2740 -0.0198 0.0007 0.0072 0.0142 0.0282 336. (0.01276) RY*( 2) C 37 s( 0.09%)p99.99( 58.03%)d99.99( 41.88%) -0.0000 -0.0157 0.0254 -0.0261 0.2684 -0.0109 0.0606 -0.0629 0.7070 -0.2570 -0.0729 -0.3334 0.0577 0.4826 337. (0.00640) RY*( 3) C 37 s( 0.21%)p12.60( 2.67%)d99.99( 97.12%) 0.0000 0.0014 0.0460 0.0566 0.0962 -0.0431 -0.0976 -0.0212 -0.0491 -0.4050 0.6868 -0.3355 -0.3875 -0.2698 338. (0.00367) RY*( 4) C 37 s( 1.26%)p27.79( 35.00%)d50.61( 63.74%) -0.0000 -0.0049 0.1121 0.0027 0.1985 -0.0162 0.0556 0.0180 0.5540 0.3584 -0.0931 0.0726 -0.1432 -0.6888 339. (0.00317) RY*( 5) C 37 s( 20.11%)p 2.91( 58.58%)d 1.06( 21.31%) -0.0000 0.0181 0.4481 0.0057 0.4137 -0.0501 -0.6090 0.0023 -0.2030 -0.0333 -0.3555 -0.0206 -0.2837 0.0685 340. (0.00232) RY*( 6) C 37 s( 16.09%)p 1.84( 29.54%)d 3.38( 54.37%) -0.0000 -0.0016 0.4011 -0.0327 -0.5339 -0.0220 0.0763 0.0252 -0.0488 0.0332 -0.2673 -0.6654 0.0721 -0.1523 341. (0.00105) RY*( 7) C 37 s( 37.73%)p 0.30( 11.26%)d 1.35( 51.02%) -0.0000 0.0135 0.6141 -0.0205 -0.1932 -0.0040 -0.1986 -0.0236 0.1866 0.1451 0.4786 0.3120 0.3771 0.1429 342. (0.00025) RY*( 8) C 37 s( 3.24%)p 7.40( 23.99%)d22.43( 72.76%) -0.0000 -0.0080 0.1799 0.0076 -0.4110 -0.0106 0.2078 -0.0089 0.1663 -0.0346 -0.0845 0.3462 -0.7347 0.2441 343. (0.00005) RY*( 9) C 37 s( 1.33%)p 1.63( 2.17%)d72.56( 96.50%) 344. (0.00323) RY*( 1) C 38 s( 0.12%)p99.99( 93.49%)d51.78( 6.39%) 0.0000 -0.0093 0.0339 0.0010 0.3786 0.0017 0.4340 -0.0258 -0.7762 -0.0463 -0.1422 0.1842 0.0843 -0.0217 345. (0.00250) RY*( 2) C 38 s( 8.20%)p10.23( 83.96%)d 0.95( 7.83%) -0.0000 0.0233 0.2855 -0.0046 0.6512 -0.0140 0.3945 0.0128 0.5095 -0.1288 0.0714 -0.2046 0.1209 -0.0137 346. (0.00094) RY*( 3) C 38 s( 31.64%)p 0.88( 27.90%)d 1.28( 40.46%) 0.0000 -0.0130 0.5623 -0.0113 -0.3486 -0.0052 0.3960 -0.0054 0.0216 0.2552 -0.0940 -0.0113 -0.5444 -0.1849 347. (0.00046) RY*( 4) C 38 s( 35.67%)p 0.98( 34.79%)d 0.83( 29.54%) -0.0000 0.0066 0.5972 -0.0008 0.2079 0.0150 -0.5501 0.0029 -0.0425 -0.2712 -0.2474 0.3669 -0.0613 0.1495 348. (0.00029) RY*( 5) C 38 s( 3.38%)p 7.80( 26.33%)d20.81( 70.29%) -0.0000 0.0042 0.1837 0.0006 0.2264 0.0085 -0.3894 0.0012 -0.2457 0.4596 -0.0880 -0.6385 0.0847 -0.2627 349. (0.00012) RY*( 6) C 38 s( 0.69%)p 6.59( 4.54%)d99.99( 94.77%) 0.0000 0.0032 0.0829 0.0081 -0.0604 -0.0205 0.1197 -0.0061 0.1640 0.6498 -0.3222 0.2766 0.4404 0.3888 350. (0.00008) RY*( 7) C 38 s( 0.24%)p32.39( 7.63%)d99.99( 92.13%) 351. (0.00004) RY*( 8) C 38 s( 2.68%)p 1.59( 4.26%)d34.78( 93.07%) 352. (0.00002) RY*( 9) C 38 s( 17.49%)p 0.98( 17.15%)d 3.74( 65.36%) 353. (0.00402) RY*( 1) C 39 s( 4.17%)p21.26( 88.74%)d 1.70( 7.09%) -0.0000 0.0256 0.2027 -0.0134 -0.4564 -0.0078 -0.2090 -0.0412 -0.7960 -0.0094 -0.0377 0.1219 -0.0593 0.2258 354. (0.00371) RY*( 2) C 39 s( 3.36%)p23.45( 78.80%)d 5.31( 17.84%) -0.0000 -0.0145 0.1827 -0.0078 0.2103 -0.0444 0.8294 0.0044 -0.2320 -0.0722 -0.1348 -0.0738 0.2535 0.2921 355. (0.00194) RY*( 3) C 39 s( 25.73%)p 0.11( 2.74%)d 2.78( 71.53%) -0.0000 -0.0106 0.5072 -0.0218 -0.0503 -0.0199 0.1418 0.0180 0.0595 -0.3935 0.3985 -0.2845 -0.5453 -0.1530 356. (0.00118) RY*( 4) C 39 s( 7.23%)p10.00( 72.35%)d 2.82( 20.42%) 0.0000 0.0170 0.2684 -0.0081 0.7398 0.0167 -0.3214 -0.0096 -0.2692 -0.2637 0.0535 0.2985 0.1729 -0.1134 357. (0.00099) RY*( 5) C 39 s( 7.47%)p 0.81( 6.04%)d11.58( 86.49%) -0.0000 -0.0057 0.2732 -0.0110 0.0811 -0.0241 0.2042 0.0129 -0.1059 0.6211 -0.2285 0.2641 -0.3216 -0.5038 358. (0.00029) RY*( 6) C 39 s( 0.01%)p 1.00( 18.37%)d 4.44( 81.62%) -0.0000 -0.0017 0.0086 -0.0188 0.3740 -0.0284 -0.2058 0.0156 -0.0072 0.3313 -0.2020 -0.3513 -0.4461 0.5859 359. (0.00026) RY*( 7) C 39 s( 20.08%)p 0.24( 4.85%)d 3.74( 75.07%) -0.0000 0.0004 0.4481 0.0007 -0.0526 -0.0159 -0.2119 0.0158 0.0188 0.2923 0.0246 -0.5969 0.5324 -0.1577 360. (0.00003) RY*( 8) C 39 s( 3.07%)p 1.25( 3.83%)d30.33( 93.10%) 361. (0.00003) RY*( 9) C 39 s( 28.91%)p 0.85( 24.68%)d 1.61( 46.41%) 362. (0.00495) RY*( 1) C 40 s( 1.29%)p72.03( 93.24%)d 4.22( 5.46%) -0.0000 0.0083 0.1135 -0.0095 -0.5124 -0.0065 -0.2460 0.0233 0.7802 -0.1195 -0.0589 0.0942 0.0332 0.1640 363. (0.00236) RY*( 2) C 40 s( 1.29%)p63.03( 81.24%)d13.56( 17.47%) -0.0000 0.0262 0.1105 -0.0012 0.5753 0.0123 0.4524 0.0050 0.5259 0.3298 -0.0246 0.1767 -0.1742 0.0615 364. (0.00107) RY*( 3) C 40 s( 9.03%)p 7.08( 63.88%)d 3.00( 27.09%) 0.0000 -0.0056 0.3004 -0.0136 0.5455 -0.0001 -0.5719 -0.0087 0.1179 -0.4283 0.0029 -0.2138 -0.1915 -0.0709 365. (0.00067) RY*( 4) C 40 s( 26.03%)p 0.76( 19.69%)d 2.09( 54.28%) 0.0000 0.0025 0.5102 0.0029 -0.2343 -0.0145 0.3704 -0.0040 -0.0672 -0.0880 0.3634 -0.4949 -0.3379 0.2095 366. (0.00039) RY*( 5) C 40 s( 34.14%)p 0.15( 5.25%)d 1.78( 60.62%) 0.0000 0.0020 0.5842 0.0047 -0.0622 -0.0112 0.2199 -0.0080 -0.0054 -0.1487 -0.1401 0.1780 0.4296 -0.5901 367. (0.00014) RY*( 6) C 40 s( 4.27%)p 2.49( 10.64%)d19.92( 85.09%) -0.0000 -0.0046 0.2066 -0.0175 0.1299 0.0198 -0.2977 -0.0103 0.0073 0.4776 0.4322 -0.1425 0.5955 0.2471 368. (0.00002) RY*( 7) C 40 s( 7.55%)p 1.29( 9.72%)d10.96( 82.73%) 369. (0.00003) RY*( 8) C 40 s( 1.77%)p 6.01( 10.66%)d49.39( 87.57%) 370. (0.00001) RY*( 9) C 40 s( 14.72%)p 0.39( 5.75%)d 5.40( 79.53%) 371. (0.00457) RY*( 1) C 41 s( 0.75%)p99.99( 92.69%)d 8.75( 6.56%) 0.0000 0.0077 0.0862 -0.0231 -0.8335 -0.0128 -0.4295 -0.0082 -0.2168 -0.0913 0.2060 0.0406 0.1118 -0.0256 372. (0.00210) RY*( 2) C 41 s( 2.70%)p30.91( 83.45%)d 5.13( 13.85%) 0.0000 0.0221 0.1628 -0.0017 -0.1905 0.0002 0.7027 -0.0068 -0.5517 0.1408 0.2007 -0.2663 -0.0637 0.0589 373. (0.00123) RY*( 3) C 41 s( 14.97%)p 4.53( 67.84%)d 1.15( 17.19%) 0.0000 -0.0037 0.3869 0.0109 -0.3539 -0.0190 0.3790 -0.0023 0.6396 0.0745 -0.0200 0.2836 -0.1957 0.2173 374. (0.00087) RY*( 4) C 41 s( 28.44%)p 0.95( 27.00%)d 1.57( 44.56%) 0.0000 0.0002 0.5333 0.0016 0.2563 -0.0074 -0.1732 0.0155 -0.4171 -0.1482 0.0151 0.5646 -0.3227 0.0218 375. (0.00030) RY*( 5) C 41 s( 31.27%)p 0.00( 0.05%)d 2.20( 68.67%) 0.0000 -0.0016 0.5592 0.0080 -0.0140 -0.0065 -0.0083 0.0021 -0.0125 -0.1924 -0.5880 -0.3239 0.4174 -0.1578 376. (0.00011) RY*( 6) C 41 s( 0.13%)p42.50( 5.71%)d99.99( 94.16%) -0.0000 -0.0019 0.0366 -0.0110 0.0686 0.0152 -0.1887 0.0209 -0.1264 0.3002 -0.1230 -0.0506 0.2082 0.8891 377. (0.00009) RY*( 7) C 41 s( 8.94%)p 1.29( 11.50%)d 8.90( 79.56%) 378. (0.00004) RY*( 8) C 41 s( 12.81%)p 0.88( 11.28%)d 5.93( 75.91%) 379. (0.00002) RY*( 9) C 41 s( 0.02%)p28.02( 0.60%)d99.99( 99.38%) 380. (0.00440) RY*( 1) C 42 s( 3.51%)p25.77( 90.40%)d 1.74( 6.09%) -0.0000 0.0241 0.1857 -0.0049 -0.1191 0.0348 0.9420 0.0011 0.0339 -0.2019 -0.0045 0.1288 -0.0528 -0.0275 381. (0.00189) RY*( 2) C 42 s( 3.14%)p21.10( 66.26%)d 9.74( 30.60%) 0.0000 -0.0209 0.1760 0.0089 0.8010 -0.0010 0.0684 -0.0092 -0.1271 -0.0279 0.4051 0.0429 -0.0740 0.3658 382. (0.00120) RY*( 3) C 42 s( 2.56%)p31.56( 80.74%)d 6.53( 16.70%) -0.0000 -0.0016 0.1599 0.0142 -0.2868 0.0008 -0.0302 0.0150 -0.8508 -0.0561 -0.0882 -0.1325 -0.1545 0.3385 383. (0.00055) RY*( 4) C 42 s( 43.43%)p 0.33( 14.13%)d 0.98( 42.44%) 0.0000 0.0050 0.6590 0.0152 -0.3167 -0.0047 -0.1240 -0.0044 0.1593 0.3845 0.2763 0.3565 0.2039 0.1776 384. (0.00032) RY*( 5) C 42 s( 13.73%)p 1.12( 15.33%)d 5.17( 70.94%) 0.0000 0.0029 0.3705 -0.0003 -0.0328 -0.0021 -0.0182 -0.0172 0.3893 -0.1204 -0.2592 -0.6930 -0.0978 0.3714 385. (0.00017) RY*( 6) C 42 s( 2.58%)p 1.32( 3.40%)d36.44( 94.02%) -0.0000 0.0007 0.1606 0.0105 -0.0814 0.0003 0.0114 0.0249 -0.1629 -0.1106 0.5903 -0.5117 0.2370 -0.5114 386. (0.00005) RY*( 7) C 42 s( 2.56%)p 4.84( 12.37%)d33.27( 85.07%) 387. (0.00002) RY*( 8) C 42 s( 0.16%)p 7.62( 1.20%)d99.99( 98.64%) 388. (0.00003) RY*( 9) C 42 s( 28.44%)p 0.57( 16.21%)d 1.95( 55.34%) 389. (0.00235) RY*( 1) H 43 s( 99.61%)p 0.00( 0.39%) 0.0041 0.9980 -0.0238 0.0201 -0.0541 390. (0.00019) RY*( 2) H 43 s( 0.00%)p 1.00(100.00%) 0.0059 -0.0032 0.6735 0.7346 -0.0821 391. (0.00011) RY*( 3) H 43 s( 0.01%)p99.99( 99.99%) -0.0073 0.0090 -0.5452 0.5688 0.6157 392. (0.00004) RY*( 4) H 43 s( 0.47%)p99.99( 99.53%) 393. (0.00232) RY*( 1) H 44 s( 99.36%)p 0.01( 0.64%) 0.0056 0.9968 -0.0406 -0.0567 0.0396 394. (0.00018) RY*( 2) H 44 s( 0.12%)p99.99( 99.88%) -0.0054 0.0341 0.2949 -0.2544 -0.9204 395. (0.00014) RY*( 3) H 44 s( 0.03%)p99.99( 99.97%) 0.0006 0.0183 -0.7248 0.5686 -0.3887 396. (0.00004) RY*( 4) H 44 s( 0.59%)p99.99( 99.41%) 397. (0.00272) RY*( 1) H 45 s( 99.11%)p 0.01( 0.89%) 0.0058 0.9955 -0.0294 -0.0624 -0.0641 398. (0.00022) RY*( 2) H 45 s( 0.75%)p99.99( 99.25%) -0.0054 0.0866 0.0445 0.4475 0.8890 399. (0.00014) RY*( 3) H 45 s( 0.03%)p99.99( 99.97%) 0.0134 0.0095 -0.5207 0.7723 -0.3636 400. (0.00002) RY*( 4) H 45 s( 0.21%)p99.99( 99.79%) 401. (0.00223) RY*( 1) H 46 s( 99.23%)p 0.01( 0.77%) 0.0055 0.9961 -0.0429 -0.0633 0.0434 402. (0.00018) RY*( 2) H 46 s( 0.03%)p99.99( 99.97%) -0.0055 0.0169 0.9189 -0.0964 0.3822 403. (0.00015) RY*( 3) H 46 s( 0.01%)p 1.00( 99.99%) 0.0033 0.0067 0.2557 -0.5918 -0.7644 404. (0.00004) RY*( 4) H 46 s( 0.83%)p99.99( 99.17%) 405. (0.00165) RY*( 1) H 47 s( 98.83%)p 0.01( 1.17%) 0.0042 0.9941 -0.0285 -0.0108 0.1038 406. (0.00021) RY*( 2) H 47 s( 0.82%)p99.99( 99.18%) -0.0059 0.0901 -0.2256 0.4008 -0.8834 407. (0.00018) RY*( 3) H 47 s( 0.06%)p99.99( 99.94%) 0.0002 0.0247 -0.1528 -0.9147 -0.3734 408. (0.00004) RY*( 4) H 47 s( 0.39%)p99.99( 99.61%) 409. (0.00160) RY*( 1) H 48 s( 99.34%)p 0.01( 0.66%) 0.0039 0.9967 -0.0212 0.0730 0.0282 410. (0.00020) RY*( 2) H 48 s( 0.03%)p99.99( 99.97%) 0.0085 0.0149 0.9904 0.0328 0.1334 411. (0.00011) RY*( 3) H 48 s( 0.65%)p99.99( 99.35%) -0.0153 0.0789 0.0628 -0.9663 -0.2364 412. (0.00003) RY*( 4) H 48 s( 0.08%)p99.99( 99.92%) 413. (0.00199) RY*( 1) H 49 s( 99.12%)p 0.01( 0.88%) 0.0050 0.9956 0.0535 -0.0398 -0.0656 414. (0.00019) RY*( 2) H 49 s( 0.02%)p99.99( 99.98%) -0.0045 0.0144 -0.6670 -0.7353 0.1193 415. (0.00013) RY*( 3) H 49 s( 0.13%)p99.99( 99.87%) 0.0024 0.0356 -0.7113 0.5822 -0.3922 416. (0.00004) RY*( 4) H 49 s( 0.82%)p99.99( 99.18%) 417. (0.00293) RY*( 1) H 50 s( 99.66%)p 0.00( 0.34%) 0.0056 0.9983 0.0551 -0.0067 0.0178 418. (0.00019) RY*( 2) H 50 s( 0.02%)p99.99( 99.98%) -0.0106 0.0108 -0.3686 -0.9087 0.1953 419. (0.00011) RY*( 3) H 50 s( 0.02%)p99.99( 99.98%) -0.0004 0.0132 -0.4574 0.3604 0.8128 420. (0.00004) RY*( 4) H 50 s( 0.40%)p99.99( 99.60%) 421. (0.00183) RY*( 1) H 51 s( 99.46%)p 0.01( 0.54%) 0.0045 0.9973 0.0257 -0.0682 -0.0081 422. (0.00020) RY*( 2) H 51 s( 0.03%)p99.99( 99.97%) -0.0046 0.0173 0.8128 0.5719 -0.1096 423. (0.00014) RY*( 3) H 51 s( 0.00%)p 1.00(100.00%) -0.0004 0.0039 -0.2004 0.0979 -0.9748 424. (0.00004) RY*( 4) H 51 s( 0.60%)p99.99( 99.40%) 425. (0.00397) RY*( 1) H 52 s( 99.73%)p 0.00( 0.27%) 0.0059 0.9987 0.0064 0.0511 -0.0022 426. (0.00019) RY*( 2) H 52 s( 0.18%)p99.99( 99.82%) -0.0056 0.0424 0.3804 -0.8872 -0.2576 427. (0.00011) RY*( 3) H 52 s( 0.00%)p 1.00(100.00%) 0.0036 0.0021 0.4570 -0.0616 0.8873 428. (0.00005) RY*( 4) H 52 s( 0.18%)p99.99( 99.82%) 429. (0.00225) RY*( 1) O 53 s( 7.58%)p11.80( 89.43%)d 0.40( 2.99%) 0.0000 0.0079 0.2752 -0.0031 0.1163 -0.0058 -0.8844 -0.0021 -0.3139 0.0013 0.0500 0.0734 -0.0591 -0.1363 430. (0.00203) RY*( 2) O 53 s( 4.12%)p22.00( 90.64%)d 1.27( 5.24%) -0.0000 -0.0075 0.2029 0.0019 0.9338 0.0041 0.1121 -0.0012 0.1477 -0.1190 -0.0084 -0.1385 -0.0940 0.1005 431. (0.00139) RY*( 3) O 53 s( 81.65%)p 0.14( 11.44%)d 0.08( 6.91%) 0.0000 -0.0058 0.9036 0.0024 -0.2648 0.0004 0.1899 -0.0057 0.0904 0.0638 -0.1234 -0.2183 -0.0441 0.0147 432. (0.00035) RY*( 4) O 53 s( 0.01%)p99.99( 66.38%)d99.99( 33.61%) 0.0000 -0.0026 0.0104 0.0004 -0.1453 -0.0036 -0.3290 0.0045 0.7310 -0.2429 0.2839 0.0226 0.0545 0.4393 433. (0.00016) RY*( 5) O 53 s( 0.05%)p50.30( 2.39%)d99.99( 97.57%) 0.0000 -0.0013 0.0217 -0.0021 0.0731 -0.0064 -0.0761 0.0100 -0.1122 0.3210 -0.5126 0.2196 0.4568 0.5941 434. (0.00009) RY*( 6) O 53 s( 0.62%)p56.59( 34.93%)d99.99( 64.45%) 435. (0.00003) RY*( 7) O 53 s( 5.97%)p 0.67( 4.00%)d15.09( 90.04%) 436. (0.00001) RY*( 8) O 53 s( 0.03%)p15.22( 0.45%)d99.99( 99.52%) 437. (0.00001) RY*( 9) O 53 s( 0.01%)p 1.00( 0.55%)d99.99( 99.45%) 438. (0.00232) RY*( 1) O 54 s( 0.26%)p99.99( 98.78%)d 3.65( 0.95%) 0.0000 0.0023 0.0511 -0.0032 -0.4526 -0.0020 -0.3793 -0.0063 -0.7994 0.0439 0.0156 0.0591 0.0014 -0.0623 439. (0.00077) RY*( 2) O 54 s( 0.78%)p99.99( 97.89%)d 1.72( 1.33%) -0.0000 -0.0025 0.0881 0.0090 -0.8517 -0.0046 0.4100 -0.0039 0.2920 0.0249 -0.0895 0.0394 0.0252 0.0503 440. (0.00035) RY*( 3) O 54 s( 91.57%)p 0.08( 7.59%)d 0.01( 0.83%) 0.0000 -0.0065 0.9569 0.0053 0.0351 0.0178 -0.2283 -0.0100 0.1488 -0.0019 0.0794 0.0127 0.0126 0.0413 441. (0.00023) RY*( 4) O 54 s( 6.29%)p14.57( 91.61%)d 0.33( 2.10%) 0.0000 0.0127 0.2504 0.0037 0.2454 -0.0089 0.7876 0.0056 -0.4852 0.0320 0.0196 0.1336 0.0412 0.0077 442. (0.00005) RY*( 5) O 54 s( 0.91%)p 0.99( 0.90%)d99.99( 98.19%) 443. (0.00001) RY*( 6) O 54 s( 0.04%)p40.09( 1.75%)d99.99( 98.21%) 444. (0.00000) RY*( 7) O 54 s( 0.11%)p 5.36( 0.59%)d99.99( 99.30%) 445. (0.00001) RY*( 8) O 54 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 446. (0.00001) RY*( 9) O 54 s( 0.02%)p44.77( 1.05%)d99.99( 98.93%) 447. (0.08296) BD*( 1) C 1 - C 4 ( 52.41%) 0.7239* C 1 s( 38.76%)p 1.58( 61.17%)d 0.00( 0.07%) 0.0001 0.6215 -0.0363 0.4534 -0.0106 -0.5468 0.0211 -0.3264 -0.0057 -0.0191 -0.0070 0.0098 -0.0026 -0.0122 ( 47.59%) -0.6899* C 4 s( 27.23%)p 2.67( 72.70%)d 0.00( 0.07%) 0.0001 0.5218 -0.0059 -0.5399 0.0022 0.5520 0.0121 0.3614 -0.0131 -0.0165 -0.0131 0.0142 -0.0004 -0.0039 448. (0.10228) BD*( 1) C 1 - O 7 ( 70.17%) 0.8377* C 1 s( 27.29%)p 2.65( 72.38%)d 0.01( 0.33%) 0.0001 -0.5223 -0.0102 0.1649 0.0332 0.0406 -0.0261 -0.8321 -0.0291 -0.0066 0.0105 0.0126 -0.0014 -0.0543 ( 29.83%) -0.5462* O 7 s( 33.25%)p 2.00( 66.67%)d 0.00( 0.07%) 0.0001 -0.5767 -0.0031 -0.1467 0.0080 -0.0783 -0.0086 0.7993 0.0065 0.0013 0.0150 -0.0038 -0.0029 -0.0219 449. (0.01891) BD*( 1) C 1 - O 8 ( 66.85%) 0.8176* C 1 s( 33.20%)p 2.01( 66.62%)d 0.01( 0.18%) -0.0003 0.5738 0.0525 -0.4350 -0.0268 0.5431 0.0532 -0.4224 -0.0094 -0.0242 0.0197 -0.0265 -0.0088 -0.0067 ( 33.15%) -0.5758* O 8 s( 43.24%)p 1.31( 56.67%)d 0.00( 0.09%) 0.0000 0.6574 0.0177 0.1629 0.0051 -0.6392 -0.0150 0.3621 0.0111 -0.0113 0.0084 -0.0216 -0.0148 -0.0045 450. (0.19170) BD*( 2) C 1 - O 8 ( 68.64%) 0.8285* C 1 s( 0.55%)p99.99( 98.90%)d 0.99( 0.55%) -0.0001 0.0743 0.0005 0.7561 -0.0250 0.6313 -0.0090 0.1338 -0.0128 0.0299 -0.0350 -0.0168 -0.0537 -0.0142 ( 31.36%) -0.5600* O 8 s( 0.88%)p99.99( 98.96%)d 0.18( 0.16%) 0.0000 0.0940 0.0024 0.8581 0.0071 0.4466 0.0019 0.2316 0.0046 -0.0186 0.0209 0.0023 0.0277 0.0053 451. (0.08150) BD*( 1) C 2 - C 3 ( 48.12%) 0.6937* C 2 s( 26.96%)p 2.71( 72.98%)d 0.00( 0.06%) 0.0002 0.5192 -0.0056 0.0394 0.0048 -0.7343 -0.0081 -0.4344 0.0142 -0.0026 -0.0021 0.0206 -0.0145 -0.0013 ( 51.88%) -0.7203* C 3 s( 39.24%)p 1.55( 60.70%)d 0.00( 0.06%) 0.0001 0.6254 -0.0355 -0.0930 0.0029 0.6729 -0.0223 0.3807 0.0056 -0.0032 -0.0012 0.0157 -0.0169 -0.0098 452. (0.04215) BD*( 1) C 2 - O 7 ( 68.94%) 0.8303* C 2 s( 18.97%)p 4.26( 80.74%)d 0.02( 0.30%) -0.0002 0.4348 0.0237 -0.4546 -0.0233 0.5830 0.0300 -0.5092 0.0119 -0.0284 0.0290 -0.0350 -0.0079 0.0049 ( 31.06%) -0.5573* O 7 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) -0.0001 0.5408 0.0006 0.4683 -0.0042 -0.5567 0.0060 0.4212 0.0093 -0.0226 0.0053 -0.0074 -0.0016 -0.0102 453. (0.01137) BD*( 1) C 2 - C 13 ( 48.24%) 0.6946* C 2 s( 30.14%)p 2.32( 69.82%)d 0.00( 0.04%) 0.0001 -0.5488 -0.0158 0.3879 -0.0043 0.0691 -0.0188 -0.7365 0.0095 -0.0025 0.0150 0.0023 -0.0021 -0.0113 ( 51.76%) -0.7194* C 13 s( 28.20%)p 2.54( 71.75%)d 0.00( 0.05%) -0.0005 -0.5308 -0.0158 -0.3849 -0.0075 -0.0712 -0.0139 0.7510 0.0060 -0.0016 0.0156 0.0027 -0.0036 -0.0141 454. (0.02816) BD*( 1) C 2 - H 18 ( 37.09%) 0.6091* C 2 s( 23.96%)p 3.17( 76.00%)d 0.00( 0.04%) 0.0002 -0.4891 0.0185 -0.7993 0.0081 -0.3363 -0.0081 -0.0884 -0.0113 -0.0083 0.0023 -0.0008 -0.0145 0.0097 ( 62.91%) -0.7931* H 18 s( 99.88%)p 0.00( 0.12%) -0.9994 0.0065 0.0324 0.0124 0.0039 455. (0.09482) BD*( 1) C 3 - O 5 ( 70.03%) 0.8369* C 3 s( 27.49%)p 2.63( 72.19%)d 0.01( 0.32%) -0.0001 0.5241 0.0131 0.0687 -0.0007 0.0015 -0.0373 -0.8451 -0.0397 0.0015 -0.0070 -0.0098 0.0052 0.0547 ( 29.97%) -0.5474* O 5 s( 34.05%)p 1.93( 65.87%)d 0.00( 0.07%) -0.0001 0.5836 0.0037 -0.0467 -0.0018 -0.0423 -0.0106 0.8091 0.0058 0.0000 -0.0018 0.0081 -0.0005 0.0259 456. (0.02002) BD*( 1) C 3 - O 6 ( 67.10%) 0.8191* C 3 s( 32.83%)p 2.04( 66.98%)d 0.01( 0.19%) -0.0003 0.5707 0.0512 -0.0464 0.0101 -0.7352 -0.0597 0.3512 0.0100 0.0018 0.0003 -0.0299 -0.0290 -0.0125 ( 32.90%) -0.5736* O 6 s( 44.08%)p 1.27( 55.83%)d 0.00( 0.09%) 0.0000 0.6638 0.0160 -0.1325 -0.0020 0.6386 0.0148 -0.3641 -0.0103 -0.0050 0.0034 -0.0222 -0.0176 -0.0054 457. (0.21498) BD*( 2) C 3 - O 6 ( 70.39%) 0.8390* C 3 s( 0.24%)p99.99( 99.19%)d 2.40( 0.57%) -0.0000 0.0488 0.0004 0.9887 -0.0340 0.0285 -0.0088 0.1109 0.0057 -0.0644 0.0379 -0.0061 0.0090 0.0049 ( 29.61%) -0.5441* O 6 s( 0.40%)p99.99( 99.46%)d 0.37( 0.15%) -0.0000 0.0629 0.0008 0.9801 0.0049 0.1736 0.0016 0.0625 -0.0014 0.0330 -0.0174 -0.0009 -0.0075 -0.0036 458. (0.04674) BD*( 1) C 4 - O 5 ( 69.93%) 0.8362* C 4 s( 18.03%)p 4.53( 81.66%)d 0.02( 0.30%) -0.0001 0.4240 0.0229 -0.1140 0.0026 -0.7885 -0.0370 0.4246 -0.0153 0.0097 -0.0080 -0.0422 -0.0326 -0.0045 ( 30.07%) -0.5484* O 5 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) -0.0002 0.5405 -0.0003 0.1103 0.0027 0.7596 -0.0080 -0.3434 -0.0098 0.0044 0.0001 -0.0036 -0.0225 -0.0109 459. (0.01062) BD*( 1) C 4 - C 9 ( 48.00%) 0.6928* C 4 s( 30.49%)p 2.28( 69.48%)d 0.00( 0.04%) 0.0001 -0.5519 -0.0166 0.1356 -0.0108 0.1212 0.0116 0.8132 -0.0107 0.0010 -0.0066 -0.0057 -0.0006 -0.0168 ( 52.00%) -0.7211* C 9 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.05%) -0.0005 -0.5292 -0.0168 -0.1298 -0.0123 -0.1037 0.0071 -0.8314 -0.0096 -0.0004 -0.0066 -0.0047 0.0001 -0.0203 460. (0.02863) BD*( 1) C 4 - H 17 ( 36.86%) 0.6071* C 4 s( 24.28%)p 3.12( 75.68%)d 0.00( 0.04%) 0.0002 -0.4924 0.0182 -0.8223 -0.0005 -0.2327 0.0086 -0.1620 0.0141 -0.0095 -0.0099 -0.0061 -0.0111 0.0065 ( 63.14%) -0.7946* H 17 s( 99.87%)p 0.00( 0.13%) -0.9993 0.0081 0.0348 0.0066 0.0059 461. (0.00925) BD*( 1) C 9 - H 10 ( 37.50%) 0.6124* C 9 s( 24.49%)p 3.08( 75.49%)d 0.00( 0.02%) 0.0000 0.4948 -0.0057 -0.8060 0.0078 -0.2853 0.0001 -0.1531 -0.0179 0.0082 0.0025 0.0004 0.0106 -0.0080 ( 62.50%) -0.7906* H 10 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0030 0.0306 0.0095 0.0038 462. (0.00453) BD*( 1) C 9 - H 11 ( 37.94%) 0.6159* C 9 s( 23.72%)p 3.21( 76.25%)d 0.00( 0.03%) 0.0000 -0.4870 0.0047 -0.1116 0.0047 -0.7564 0.0090 0.4213 0.0152 -0.0048 0.0023 0.0091 0.0117 0.0052 ( 62.06%) -0.7878* H 11 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0006 0.0014 0.0276 -0.0152 463. (0.00621) BD*( 1) C 9 - H 12 ( 38.70%) 0.6221* C 9 s( 23.76%)p 3.21( 76.22%)d 0.00( 0.03%) -0.0000 -0.4874 0.0028 -0.5661 0.0104 0.5790 -0.0052 0.3258 0.0124 0.0134 0.0063 -0.0042 -0.0007 0.0064 ( 61.30%) -0.7830* H 12 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0012 0.0191 -0.0206 -0.0117 464. (0.00826) BD*( 1) C 13 - H 14 ( 38.15%) 0.6177* C 13 s( 24.00%)p 3.17( 75.97%)d 0.00( 0.03%) 0.0000 0.4899 -0.0056 -0.8202 -0.0000 -0.2765 0.0058 -0.1007 0.0189 0.0086 0.0053 0.0013 0.0103 -0.0074 ( 61.85%) -0.7864* H 14 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0027 0.0290 0.0092 0.0049 465. (0.00475) BD*( 1) C 13 - H 15 ( 38.20%) 0.6180* C 13 s( 23.92%)p 3.18( 76.06%)d 0.00( 0.03%) -0.0000 -0.4890 0.0041 -0.4221 0.0117 0.5697 -0.0032 -0.5075 -0.0134 0.0107 -0.0081 0.0089 0.0015 0.0024 ( 61.80%) -0.7862* H 15 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0007 0.0140 -0.0219 0.0176 466. (0.00600) BD*( 1) C 13 - H 16 ( 38.31%) 0.6189* C 13 s( 23.88%)p 3.19( 76.10%)d 0.00( 0.03%) -0.0000 -0.4886 0.0027 0.0180 0.0082 -0.7703 0.0119 -0.4086 -0.0086 -0.0008 -0.0013 -0.0101 0.0124 0.0040 ( 61.69%) -0.7854* H 16 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0011 -0.0020 0.0273 0.0140 467. (0.06152) BD*( 1) C 19 - C 20 ( 51.84%) 0.7200* C 19 s( 40.69%)p 1.46( 59.26%)d 0.00( 0.05%) 0.0001 0.6367 -0.0381 0.1795 -0.0075 -0.5343 0.0331 0.5230 0.0160 -0.0059 0.0086 -0.0189 -0.0087 -0.0008 ( 48.16%) -0.6940* C 20 s( 25.61%)p 2.90( 74.33%)d 0.00( 0.06%) 0.0002 0.5061 0.0042 -0.2011 0.0036 0.5885 0.0205 -0.5966 0.0104 -0.0039 0.0072 -0.0202 -0.0082 0.0051 468. (0.10139) BD*( 1) C 19 - O 35 ( 70.13%) 0.8374* C 19 s( 26.78%)p 2.72( 72.89%)d 0.01( 0.33%) -0.0001 0.5173 0.0132 0.2550 -0.0006 -0.0907 0.0266 -0.8079 -0.0468 -0.0007 -0.0299 0.0190 0.0070 0.0446 ( 29.87%) -0.5465* O 35 s( 33.89%)p 1.95( 66.04%)d 0.00( 0.07%) -0.0001 0.5822 0.0023 -0.2473 -0.0051 0.0930 0.0076 0.7684 0.0039 0.0010 -0.0092 -0.0039 0.0009 0.0245 469. (0.02065) BD*( 1) C 19 - O 36 ( 67.35%) 0.8206* C 19 s( 32.34%)p 2.09( 67.46%)d 0.01( 0.20%) 0.0002 -0.5661 -0.0538 0.4645 0.0293 -0.6592 -0.0527 -0.1437 0.0019 0.0336 0.0056 -0.0113 0.0126 0.0242 ( 32.65%) -0.5714* O 36 s( 44.68%)p 1.24( 55.23%)d 0.00( 0.09%) -0.0000 -0.6682 -0.0174 -0.3632 -0.0080 0.6235 0.0146 0.1772 0.0049 0.0204 0.0056 -0.0107 0.0103 0.0137 470. (0.20881) BD*( 2) C 19 - O 36 ( 70.21%) 0.8379* C 19 s( 0.06%)p99.99( 99.35%)d 9.70( 0.59%) 0.0000 0.0218 0.0115 0.8251 -0.0359 0.5140 -0.0123 0.2168 -0.0087 0.0317 0.0064 0.0224 -0.0656 0.0040 ( 29.79%) -0.5458* O 36 s( 0.07%)p99.99( 99.79%)d 2.11( 0.14%) -0.0000 0.0262 0.0003 0.8576 0.0026 0.4691 0.0076 0.2053 0.0021 -0.0177 -0.0027 -0.0101 0.0319 -0.0032 471. (0.01610) BD*( 1) C 20 - C 22 ( 48.40%) 0.6957* C 20 s( 28.18%)p 2.55( 71.79%)d 0.00( 0.04%) -0.0001 -0.5308 -0.0058 0.3836 -0.0018 0.7399 0.0074 0.1503 -0.0269 -0.0116 -0.0076 -0.0079 0.0077 0.0061 ( 51.60%) -0.7183* C 22 s( 26.21%)p 2.81( 73.74%)d 0.00( 0.05%) -0.0004 -0.5119 -0.0086 -0.3958 -0.0074 -0.7534 0.0002 -0.1108 -0.0274 -0.0168 -0.0025 -0.0027 0.0117 0.0101 472. (0.00944) BD*( 1) C 20 - H 25 ( 37.03%) 0.6086* C 20 s( 23.62%)p 3.23( 76.36%)d 0.00( 0.02%) 0.0002 -0.4860 -0.0002 0.2238 -0.0145 -0.3046 0.0033 -0.7877 0.0048 0.0034 0.0051 -0.0107 0.0016 -0.0095 ( 62.97%) -0.7935* H 25 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 -0.0085 0.0127 0.0281 473. (0.01306) BD*( 1) C 20 - H 29 ( 38.15%) 0.6177* C 20 s( 22.49%)p 3.44( 77.48%)d 0.00( 0.03%) 0.0002 -0.4742 0.0067 -0.8727 -0.0013 0.1113 -0.0058 0.0013 -0.0277 0.0005 0.0058 0.0010 -0.0143 0.0087 ( 61.85%) -0.7864* H 29 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0021 0.0312 -0.0039 0.0040 474. (0.02333) BD*( 1) C 21 - C 23 ( 49.94%) 0.7067* C 21 s( 31.00%)p 2.22( 68.96%)d 0.00( 0.04%) -0.0002 -0.5568 -0.0020 0.4997 -0.0137 0.6612 0.0114 0.0428 0.0239 -0.0171 -0.0006 -0.0005 0.0039 0.0102 ( 50.06%) -0.7075* C 23 s( 26.60%)p 2.76( 73.35%)d 0.00( 0.05%) -0.0002 -0.5156 -0.0116 -0.4763 -0.0136 -0.7088 -0.0044 -0.0614 0.0175 -0.0184 -0.0010 -0.0033 0.0070 0.0110 475. (0.02096) BD*( 1) C 21 - H 27 ( 39.80%) 0.6309* C 21 s( 25.09%)p 2.98( 74.87%)d 0.00( 0.04%) 0.0000 -0.5006 0.0176 -0.6310 -0.0202 0.0922 -0.0057 -0.5840 0.0247 0.0007 -0.0158 0.0024 -0.0090 -0.0055 ( 60.20%) -0.7759* H 27 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0042 0.0248 -0.0038 0.0191 476. (0.01224) BD*( 1) C 21 - H 30 ( 38.54%) 0.6208* C 21 s( 24.77%)p 3.04( 75.20%)d 0.00( 0.04%) 0.0001 -0.4976 -0.0031 -0.3464 0.0016 -0.2058 -0.0140 0.7674 -0.0227 -0.0054 0.0098 0.0090 -0.0033 -0.0124 ( 61.46%) -0.7839* H 30 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0023 0.0133 0.0077 -0.0280 477. (0.03003) BD*( 1) C 21 - O 35 ( 69.62%) 0.8344* C 21 s( 19.10%)p 4.22( 80.59%)d 0.02( 0.31%) 0.0000 0.4363 0.0259 -0.4794 -0.0067 0.7124 0.0440 0.2571 -0.0212 -0.0407 -0.0161 0.0236 -0.0172 -0.0187 ( 30.38%) -0.5511* O 35 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.06%) -0.0002 0.5484 0.0013 0.4409 0.0027 -0.6840 0.0067 -0.1904 -0.0142 -0.0188 0.0011 -0.0031 -0.0125 -0.0114 478. (0.01562) BD*( 1) C 22 - C 24 ( 49.74%) 0.7053* C 22 s( 28.15%)p 2.55( 71.81%)d 0.00( 0.04%) -0.0002 -0.5305 -0.0056 0.2171 0.0167 0.1274 0.0206 0.8087 -0.0066 -0.0020 -0.0074 -0.0034 0.0003 -0.0183 ( 50.26%) -0.7089* C 24 s( 27.47%)p 2.64( 72.48%)d 0.00( 0.04%) -0.0002 -0.5241 -0.0072 -0.2758 0.0195 -0.1408 0.0183 -0.7924 -0.0161 -0.0035 -0.0115 -0.0062 -0.0025 -0.0159 479. (0.01389) BD*( 1) C 22 - H 26 ( 38.71%) 0.6222* C 22 s( 22.64%)p 3.41( 77.32%)d 0.00( 0.03%) -0.0001 0.4758 -0.0065 0.5343 -0.0145 -0.6436 -0.0024 0.2704 0.0112 -0.0144 0.0060 -0.0064 -0.0013 -0.0057 ( 61.29%) -0.7829* H 26 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 -0.0171 0.0236 -0.0107 480. (0.01161) BD*( 1) C 22 - H 31 ( 37.31%) 0.6108* C 22 s( 22.92%)p 3.36( 77.05%)d 0.00( 0.03%) -0.0001 0.4788 -0.0050 -0.7140 0.0110 -0.0250 -0.0129 0.5096 0.0006 -0.0005 -0.0140 -0.0004 0.0104 -0.0008 ( 62.69%) -0.7918* H 31 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0270 0.0005 -0.0177 481. (0.01671) BD*( 1) C 23 - C 24 ( 49.29%) 0.7021* C 23 s( 28.35%)p 2.53( 71.61%)d 0.00( 0.04%) -0.0003 -0.5324 -0.0053 0.5974 0.0121 0.0376 0.0178 -0.5976 0.0147 -0.0006 0.0173 -0.0012 -0.0062 -0.0062 ( 50.71%) -0.7121* C 24 s( 27.25%)p 2.67( 72.70%)d 0.00( 0.05%) -0.0003 -0.5220 -0.0079 -0.6300 0.0085 -0.0422 0.0195 0.5721 0.0232 -0.0028 0.0179 0.0008 -0.0111 -0.0034 482. (0.01325) BD*( 1) C 23 - H 28 ( 38.59%) 0.6212* C 23 s( 22.30%)p 3.48( 77.67%)d 0.00( 0.03%) -0.0001 0.4721 -0.0080 0.5274 -0.0089 -0.7031 -0.0043 0.0619 -0.0169 -0.0155 0.0014 -0.0016 -0.0009 -0.0091 ( 61.41%) -0.7837* H 28 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0029 -0.0172 0.0262 -0.0016 483. (0.01271) BD*( 1) C 23 - H 32 ( 38.26%) 0.6185* C 23 s( 22.71%)p 3.40( 77.26%)d 0.00( 0.03%) 0.0001 -0.4765 0.0055 0.3704 -0.0097 0.0283 0.0134 0.7964 -0.0063 0.0004 -0.0117 -0.0001 -0.0020 -0.0129 ( 61.74%) -0.7858* H 32 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0030 -0.0133 -0.0021 -0.0282 484. (0.01085) BD*( 1) C 24 - H 33 ( 38.02%) 0.6166* C 24 s( 22.45%)p 3.45( 77.52%)d 0.00( 0.03%) -0.0001 0.4738 -0.0009 -0.3760 -0.0073 -0.7949 0.0172 -0.0409 -0.0017 0.0112 0.0008 0.0014 -0.0098 -0.0087 ( 61.98%) -0.7873* H 33 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0022 0.0151 0.0271 0.0015 485. (0.01738) BD*( 1) C 24 - H 34 ( 37.68%) 0.6139* C 24 s( 22.72%)p 3.40( 77.24%)d 0.00( 0.03%) -0.0001 0.4766 -0.0114 -0.6202 -0.0154 0.5876 -0.0226 -0.2043 -0.0017 -0.0146 0.0050 -0.0051 -0.0013 -0.0087 ( 62.32%) -0.7894* H 34 s( 99.89%)p 0.00( 0.11%) 0.9995 -0.0058 0.0253 -0.0191 0.0067 486. (0.06392) BD*( 1) C 37 - C 38 ( 52.12%) 0.7220* C 37 s( 40.40%)p 1.47( 59.54%)d 0.00( 0.06%) 0.0001 0.6345 -0.0377 -0.4532 -0.0011 -0.5437 0.0319 -0.3050 -0.0193 0.0160 0.0063 0.0109 -0.0041 -0.0113 ( 47.88%) -0.6919* C 38 s( 25.70%)p 2.89( 74.24%)d 0.00( 0.06%) 0.0002 0.5070 0.0033 0.5186 -0.0090 0.5905 0.0195 0.3525 -0.0088 0.0150 0.0104 0.0134 -0.0018 -0.0065 487. (0.10692) BD*( 1) C 37 - O 53 ( 70.25%) 0.8382* C 37 s( 26.69%)p 2.74( 72.99%)d 0.01( 0.33%) 0.0001 -0.5165 -0.0109 -0.2140 -0.0238 0.0400 -0.0291 -0.8244 -0.0380 0.0088 -0.0191 0.0109 -0.0037 -0.0521 ( 29.75%) -0.5454* O 53 s( 33.67%)p 1.97( 66.26%)d 0.00( 0.07%) 0.0001 -0.5802 -0.0020 0.1928 -0.0027 -0.0431 -0.0085 0.7896 0.0062 -0.0021 -0.0141 -0.0066 -0.0019 -0.0211 488. (0.02062) BD*( 1) C 37 - O 54 ( 67.24%) 0.8200* C 37 s( 32.61%)p 2.06( 67.19%)d 0.01( 0.20%) -0.0002 0.5686 0.0537 0.3592 0.0285 0.6009 0.0513 -0.4218 -0.0199 0.0230 -0.0193 -0.0288 -0.0140 -0.0083 ( 32.76%) -0.5723* O 54 s( 44.56%)p 1.24( 55.35%)d 0.00( 0.09%) 0.0000 0.6673 0.0177 -0.2097 -0.0041 -0.6015 -0.0133 0.3840 0.0101 0.0113 -0.0096 -0.0216 -0.0132 -0.0034 489. (0.19570) BD*( 2) C 37 - O 54 ( 69.01%) 0.8307* C 37 s( 0.15%)p99.99( 99.27%)d 3.76( 0.58%) 0.0000 -0.0372 -0.0125 0.7834 -0.0317 -0.5782 0.0167 -0.2081 0.0070 0.0312 -0.0376 0.0105 0.0542 0.0185 ( 30.99%) -0.5567* O 54 s( 0.20%)p99.99( 99.64%)d 0.76( 0.15%) 0.0000 -0.0449 -0.0009 0.8212 0.0054 -0.5033 -0.0065 -0.2621 -0.0003 -0.0176 0.0203 -0.0023 -0.0271 -0.0082 490. (0.01626) BD*( 1) C 38 - C 40 ( 48.83%) 0.6988* C 38 s( 28.10%)p 2.56( 71.86%)d 0.00( 0.04%) -0.0001 -0.5301 -0.0070 -0.3648 0.0159 0.7644 0.0102 0.0186 0.0206 0.0134 -0.0026 0.0022 0.0065 0.0112 ( 51.17%) -0.7154* C 40 s( 26.53%)p 2.77( 73.41%)d 0.00( 0.05%) -0.0003 -0.5150 -0.0083 0.3515 0.0201 -0.7791 0.0013 -0.0523 0.0193 0.0142 0.0000 -0.0036 0.0132 0.0115 491. (0.00918) BD*( 1) C 38 - H 43 ( 37.05%) 0.6087* C 38 s( 23.54%)p 3.25( 76.43%)d 0.00( 0.02%) -0.0002 0.4852 -0.0001 -0.2135 -0.0102 0.2541 -0.0009 -0.8087 0.0123 -0.0022 0.0053 -0.0098 -0.0007 0.0107 ( 62.95%) -0.7934* H 43 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0021 0.0073 -0.0115 0.0290 492. (0.01240) BD*( 1) C 38 - H 47 ( 38.08%) 0.6171* C 38 s( 22.55%)p 3.43( 77.42%)d 0.00( 0.03%) -0.0002 0.4749 -0.0064 -0.7428 -0.0148 -0.0360 0.0060 0.4695 -0.0224 -0.0009 -0.0153 0.0021 0.0075 0.0025 ( 61.92%) -0.7869* H 47 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0019 0.0286 0.0011 -0.0138 493. (0.02279) BD*( 1) C 39 - C 41 ( 49.90%) 0.7064* C 39 s( 31.01%)p 2.22( 68.95%)d 0.00( 0.04%) -0.0002 -0.5569 -0.0014 -0.4616 -0.0021 0.6591 0.0101 0.2026 -0.0287 0.0151 0.0056 -0.0079 0.0055 0.0076 ( 50.10%) -0.7078* C 41 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) -0.0002 -0.5146 -0.0113 0.4600 0.0016 -0.7024 -0.0053 -0.1704 -0.0220 0.0184 0.0042 -0.0053 0.0071 0.0091 494. (0.02176) BD*( 1) C 39 - H 45 ( 39.91%) 0.6318* C 39 s( 25.03%)p 2.99( 74.93%)d 0.00( 0.04%) -0.0000 0.5000 -0.0177 -0.8435 -0.0038 -0.1217 0.0079 -0.1485 0.0315 0.0032 0.0068 0.0023 0.0164 -0.0072 ( 60.09%) -0.7752* H 45 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0045 0.0310 0.0048 0.0026 495. (0.01261) BD*( 1) C 39 - H 48 ( 38.60%) 0.6213* C 39 s( 24.82%)p 3.03( 75.15%)d 0.00( 0.04%) 0.0001 -0.4982 -0.0033 -0.1141 0.0116 -0.2468 -0.0114 -0.8227 0.0207 -0.0006 -0.0037 -0.0117 -0.0008 -0.0147 ( 61.40%) -0.7836* H 48 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0024 0.0041 0.0088 0.0304 496. (0.03065) BD*( 1) C 39 - O 53 ( 69.60%) 0.8342* C 39 s( 19.11%)p 4.22( 80.58%)d 0.02( 0.31%) 0.0000 0.4363 0.0267 0.2469 0.0161 0.6967 0.0462 -0.5070 0.0108 0.0195 -0.0136 -0.0430 -0.0258 0.0010 ( 30.40%) -0.5514* O 53 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.06%) -0.0002 0.5502 0.0016 -0.2506 0.0054 -0.6707 0.0068 0.4285 0.0141 0.0165 -0.0036 -0.0091 -0.0137 -0.0094 497. (0.01558) BD*( 1) C 40 - C 42 ( 49.52%) 0.7037* C 40 s( 28.31%)p 2.53( 71.65%)d 0.00( 0.04%) -0.0002 -0.5320 -0.0053 -0.6646 -0.0092 0.0866 0.0215 -0.5162 0.0149 0.0025 -0.0172 0.0008 -0.0096 -0.0015 ( 50.48%) -0.7105* C 42 s( 27.41%)p 2.65( 72.54%)d 0.00( 0.04%) -0.0002 -0.5235 -0.0076 0.6914 -0.0053 -0.1043 0.0203 0.4853 0.0241 0.0050 -0.0162 0.0022 -0.0124 0.0005 498. (0.01377) BD*( 1) C 40 - H 44 ( 38.64%) 0.6216* C 40 s( 22.59%)p 3.43( 77.38%)d 0.00( 0.03%) -0.0001 0.4753 -0.0067 -0.6103 0.0037 -0.6026 -0.0054 0.1944 -0.0176 0.0150 -0.0043 -0.0049 0.0009 -0.0069 ( 61.36%) -0.7833* H 44 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0033 0.0211 0.0222 -0.0054 499. (0.01086) BD*( 1) C 40 - H 49 ( 38.14%) 0.6176* C 40 s( 22.48%)p 3.45( 77.49%)d 0.00( 0.03%) -0.0001 0.4741 -0.0043 0.2478 -0.0101 -0.1456 -0.0115 -0.8319 0.0075 -0.0008 -0.0089 0.0044 0.0013 0.0147 ( 61.86%) -0.7865* H 49 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0024 -0.0081 0.0060 0.0295 500. (0.01658) BD*( 1) C 41 - C 42 ( 49.79%) 0.7056* C 41 s( 27.94%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0003 -0.5285 -0.0064 -0.1277 -0.0186 0.1015 0.0177 0.8324 -0.0039 0.0016 0.0027 -0.0020 0.0014 -0.0197 ( 50.21%) -0.7086* C 42 s( 27.43%)p 2.64( 72.52%)d 0.00( 0.05%) -0.0003 -0.5237 -0.0069 0.1691 -0.0224 -0.1012 0.0186 -0.8279 -0.0127 0.0025 0.0079 -0.0049 -0.0014 -0.0189 501. (0.01345) BD*( 1) C 41 - H 46 ( 38.79%) 0.6228* C 41 s( 22.26%)p 3.49( 77.71%)d 0.00( 0.03%) -0.0001 0.4717 -0.0086 -0.4261 0.0177 -0.7020 -0.0021 0.3200 0.0093 0.0129 -0.0073 -0.0087 -0.0032 -0.0050 ( 61.21%) -0.7824* H 46 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0028 0.0134 0.0258 -0.0112 502. (0.01345) BD*( 1) C 41 - H 50 ( 37.41%) 0.6116* C 41 s( 23.28%)p 3.30( 76.70%)d 0.00( 0.03%) 0.0001 -0.4824 0.0055 -0.7678 0.0116 -0.0484 0.0128 -0.4180 -0.0012 -0.0027 -0.0125 -0.0008 -0.0107 0.0032 ( 62.59%) -0.7912* H 50 s( 99.89%)p 0.00( 0.11%) -0.9995 0.0038 0.0290 0.0031 0.0144 503. (0.01098) BD*( 1) C 42 - H 51 ( 38.15%) 0.6176* C 42 s( 22.53%)p 3.44( 77.44%)d 0.00( 0.03%) 0.0001 -0.4747 0.0005 -0.3316 -0.0075 0.8038 -0.0170 0.1339 0.0030 0.0100 0.0017 -0.0042 0.0105 0.0084 ( 61.85%) -0.7865* H 51 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0022 0.0131 -0.0276 -0.0051 504. (0.01633) BD*( 1) C 42 - H 52 ( 37.91%) 0.6157* C 42 s( 22.52%)p 3.44( 77.44%)d 0.00( 0.03%) 0.0001 -0.4744 0.0113 -0.6184 -0.0150 -0.5757 0.0221 0.2448 0.0032 -0.0141 0.0063 0.0063 0.0009 0.0082 ( 62.09%) -0.7880* H 52 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0048 0.0246 0.0192 -0.0073 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 4 113.5 311.1 115.8 310.1 2.5 65.9 133.6 2.4 2. BD ( 1) C 1 - O 7 11.5 208.4 13.0 184.2 5.3 -- -- -- 3. BD ( 1) C 1 - O 8 121.2 116.5 119.8 127.8 9.8 61.1 284.4 10.7 4. BD ( 2) C 1 - O 8 121.2 116.5 82.8 40.4 82.0 76.4 27.4 83.8 5. BD ( 1) C 2 - C 3 118.4 276.1 119.5 273.4 2.6 59.5 97.9 2.6 6. BD ( 1) C 2 - O 7 122.0 128.5 -- -- -- 59.1 310.1 1.8 7. BD ( 1) C 2 - C 13 27.4 191.1 28.0 187.5 1.8 -- -- -- 8. BD ( 1) C 2 - H 18 83.8 20.6 83.4 23.5 2.9 -- -- -- 9. BD ( 1) C 3 - O 5 175.4 37.6 175.0 332.2 5.2 -- -- -- 10. BD ( 1) C 3 - O 6 61.9 273.7 65.6 267.4 6.7 119.3 101.6 7.1 11. BD ( 2) C 3 - O 6 61.9 273.7 83.0 1.2 84.5 86.5 10.1 86.0 12. BD ( 1) C 4 - O 5 64.1 262.7 -- -- -- 114.9 81.4 1.5 13. BD ( 1) C 4 - C 9 168.6 219.3 167.2 226.8 2.1 11.5 34.2 1.0 14. BD ( 1) C 4 - H 17 79.6 16.7 80.2 15.2 1.6 -- -- -- 15. BD ( 1) C 9 - H 10 99.3 198.9 101.4 199.7 2.2 -- -- -- 16. BD ( 1) C 9 - H 11 117.8 81.9 120.0 81.9 2.2 -- -- -- 17. BD ( 1) C 9 - H 12 111.3 314.7 113.0 314.1 1.8 -- -- -- 18. BD ( 1) C 13 - H 14 97.5 198.6 95.4 198.3 2.1 -- -- -- 19. BD ( 1) C 13 - H 15 55.3 306.8 53.3 305.9 2.1 -- -- -- 20. BD ( 1) C 13 - H 16 62.7 91.1 61.2 92.0 1.7 -- -- -- 21. BD ( 1) C 19 - C 20 47.7 288.5 44.5 288.9 3.2 -- -- -- 22. BD ( 1) C 19 - O 35 160.2 337.3 162.9 345.8 3.9 -- -- -- 23. BD ( 1) C 19 - O 36 77.7 123.0 80.7 124.7 3.5 103.9 300.2 3.2 24. BD ( 2) C 19 - O 36 77.7 123.0 77.5 32.4 87.9 78.1 29.0 88.7 26. BD ( 1) C 20 - H 25 26.7 124.5 25.1 124.8 1.6 -- -- -- 27. BD ( 1) C 20 - H 29 89.7 353.2 88.3 353.1 1.4 -- -- -- 28. BD ( 1) C 21 - C 23 93.8 235.2 94.6 234.1 1.3 -- -- -- 29. BD ( 1) C 21 - H 27 49.2 350.4 49.6 352.4 1.6 -- -- -- 30. BD ( 1) C 21 - H 30 152.0 29.4 151.2 32.5 1.7 -- -- -- 32. BD ( 1) C 22 - C 24 160.5 209.5 161.0 212.3 1.0 19.4 25.5 1.3 34. BD ( 1) C 22 - H 31 55.2 182.0 54.1 183.1 1.4 -- -- -- 35. BD ( 1) C 23 - C 24 46.2 183.6 46.4 185.2 1.2 133.7 2.1 1.1 36. BD ( 1) C 23 - H 28 86.1 307.3 87.1 306.2 1.4 -- -- -- 40. BD ( 1) C 37 - C 38 112.8 230.3 115.4 228.4 3.1 -- -- -- 41. BD ( 1) C 37 - O 53 13.9 342.8 15.4 357.4 4.0 -- -- -- 42. BD ( 1) C 37 - O 54 121.7 64.7 120.2 59.3 4.9 58.8 250.8 5.2 43. BD ( 2) C 37 - O 54 121.7 64.7 77.9 143.2 86.8 74.9 148.3 87.4 45. BD ( 1) C 38 - H 43 156.6 127.2 157.0 131.5 1.7 -- -- -- 46. BD ( 1) C 38 - H 47 58.1 182.2 59.5 182.3 1.4 -- -- -- 47. BD ( 1) C 39 - C 41 102.2 303.6 102.1 304.7 1.1 -- -- -- 48. BD ( 1) C 39 - H 45 98.2 189.3 97.8 187.6 1.7 -- -- -- 49. BD ( 1) C 39 - H 48 17.5 65.5 19.1 68.3 1.8 -- -- -- 51. BD ( 1) C 40 - C 42 53.8 351.5 -- -- -- 126.4 173.0 1.2 54. BD ( 1) C 41 - C 42 168.0 325.6 167.2 320.8 1.3 11.3 150.6 1.2 55. BD ( 1) C 41 - H 46 68.4 238.3 68.0 239.9 1.6 -- -- -- 56. BD ( 1) C 41 - H 50 61.9 3.8 61.0 2.7 1.3 -- -- -- 58. BD ( 1) C 42 - H 52 106.1 42.3 106.4 41.2 1.1 -- -- -- 85. LP ( 1) O 5 -- -- 125.9 273.5 -- -- -- -- 86. LP ( 2) O 5 -- -- 95.4 176.7 -- -- -- -- 87. LP ( 1) O 6 -- -- 61.9 273.5 -- -- -- -- 88. LP ( 2) O 6 -- -- 29.0 106.6 -- -- -- -- 89. LP ( 1) O 7 -- -- 60.1 135.7 -- -- -- -- 90. LP ( 2) O 7 -- -- 99.3 223.0 -- -- -- -- 91. LP ( 1) O 8 -- -- 119.6 117.0 -- -- -- -- 92. LP ( 2) O 8 -- -- 147.1 319.0 -- -- -- -- 93. LP ( 1) O 35 -- -- 135.8 107.5 -- -- -- -- 94. LP ( 2) O 35 -- -- 77.9 29.9 -- -- -- -- 95. LP ( 1) O 36 -- -- 78.1 122.9 -- -- -- -- 96. LP ( 2) O 36 -- -- 17.8 257.7 -- -- -- -- 97. LP ( 1) O 53 -- -- 63.2 50.9 -- -- -- -- 98. LP ( 2) O 53 -- -- 75.5 149.6 -- -- -- -- 99. LP ( 1) O 54 -- -- 121.5 64.7 -- -- -- -- 100. LP ( 2) O 54 -- -- 144.4 216.2 -- -- -- -- 448. BD*( 1) C 1 - O 7 11.5 208.4 13.0 184.2 5.3 -- -- -- 450. BD*( 2) C 1 - O 8 121.2 116.5 82.8 40.4 82.0 76.4 27.4 83.8 457. BD*( 2) C 3 - O 6 61.9 273.7 83.0 1.2 84.5 86.5 10.1 86.0 468. BD*( 1) C 19 - O 35 160.2 337.3 162.9 345.8 3.9 -- -- -- 470. BD*( 2) C 19 - O 36 77.7 123.0 77.5 32.4 87.9 78.1 29.0 88.7 487. BD*( 1) C 37 - O 53 13.9 342.8 15.4 357.4 4.0 -- -- -- 489. BD*( 2) C 37 - O 54 121.7 64.7 77.9 143.2 86.8 74.9 148.3 87.4 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 4 /111. RY*( 2) C 2 0.69 1.66 0.030 1. BD ( 1) C 1 - C 4 /155. RY*( 1) O 7 0.70 2.08 0.034 1. BD ( 1) C 1 - C 4 /164. RY*( 1) O 8 1.40 2.04 0.048 1. BD ( 1) C 1 - C 4 /173. RY*( 1) C 9 1.33 1.55 0.041 1. BD ( 1) C 1 - C 4 /449. BD*( 1) C 1 - O 8 1.09 1.47 0.036 1. BD ( 1) C 1 - C 4 /452. BD*( 1) C 2 - O 7 0.59 1.09 0.023 1. BD ( 1) C 1 - C 4 /459. BD*( 1) C 4 - C 9 0.98 1.24 0.031 1. BD ( 1) C 1 - C 4 /463. BD*( 1) C 9 - H 12 2.32 1.30 0.049 2. BD ( 1) C 1 - O 7 /111. RY*( 2) C 2 1.19 1.92 0.043 2. BD ( 1) C 1 - O 7 /195. RY*( 2) C 13 0.55 1.76 0.028 2. BD ( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.08 1.49 0.036 2. BD ( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 1.07 1.50 0.036 3. BD ( 1) C 1 - O 8 /101. RY*( 1) C 1 1.64 1.82 0.049 3. BD ( 1) C 1 - O 8 /447. BD*( 1) C 1 - C 4 1.11 1.64 0.039 3. BD ( 1) C 1 - O 8 /452. BD*( 1) C 2 - O 7 2.20 1.51 0.052 3. BD ( 1) C 1 - O 8 /458. BD*( 1) C 4 - O 5 0.67 1.50 0.029 4. BD ( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 2.21 0.80 0.038 4. BD ( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 1.48 1.03 0.035 5. BD ( 1) C 2 - C 3 /129. RY*( 2) C 4 0.68 1.62 0.030 5. BD ( 1) C 2 - C 3 /137. RY*( 1) O 5 0.80 2.10 0.037 5. BD ( 1) C 2 - C 3 /146. RY*( 1) O 6 1.26 2.04 0.046 5. BD ( 1) C 2 - C 3 /194. RY*( 1) C 13 1.33 1.54 0.041 5. BD ( 1) C 2 - C 3 /453. BD*( 1) C 2 - C 13 0.97 1.24 0.031 5. BD ( 1) C 2 - C 3 /456. BD*( 1) C 3 - O 6 1.06 1.45 0.035 5. BD ( 1) C 2 - C 3 /458. BD*( 1) C 4 - O 5 0.57 1.08 0.022 5. BD ( 1) C 2 - C 3 /466. BD*( 1) C 13 - H 16 2.23 1.31 0.048 6. BD ( 1) C 2 - O 7 /102. RY*( 2) C 1 0.88 2.34 0.041 6. BD ( 1) C 2 - O 7 /106. RY*( 6) C 1 1.26 2.31 0.048 6. BD ( 1) C 2 - O 7 /449. BD*( 1) C 1 - O 8 3.80 1.63 0.070 6. BD ( 1) C 2 - O 7 /456. BD*( 1) C 3 - O 6 1.74 1.60 0.047 6. BD ( 1) C 2 - O 7 /457. BD*( 2) C 3 - O 6 0.80 1.00 0.027 6. BD ( 1) C 2 - O 7 /465. BD*( 1) C 13 - H 15 1.67 1.46 0.044 7. BD ( 1) C 2 - C 13 /119. RY*( 1) C 3 1.42 1.40 0.040 7. BD ( 1) C 2 - C 13 /122. RY*( 4) C 3 0.66 1.55 0.029 7. BD ( 1) C 2 - C 13 /155. RY*( 1) O 7 0.89 2.05 0.038 7. BD ( 1) C 2 - C 13 /156. RY*( 2) O 7 0.71 2.17 0.035 7. BD ( 1) C 2 - C 13 /448. BD*( 1) C 1 - O 7 2.90 1.18 0.053 7. BD ( 1) C 2 - C 13 /451. BD*( 1) C 2 - C 3 1.24 1.18 0.035 7. BD ( 1) C 2 - C 13 /454. BD*( 1) C 2 - H 18 0.91 1.27 0.030 7. BD ( 1) C 2 - C 13 /455. BD*( 1) C 3 - O 5 3.51 1.18 0.059 7. BD ( 1) C 2 - C 13 /457. BD*( 2) C 3 - O 6 0.77 0.80 0.023 8. BD ( 1) C 2 - H 18 /122. RY*( 4) C 3 1.01 1.44 0.034 8. BD ( 1) C 2 - H 18 /195. RY*( 2) C 13 0.68 1.35 0.027 8. BD ( 1) C 2 - H 18 /448. BD*( 1) C 1 - O 7 0.58 1.06 0.022 8. BD ( 1) C 2 - H 18 /456. BD*( 1) C 3 - O 6 1.22 1.29 0.036 8. BD ( 1) C 2 - H 18 /457. BD*( 2) C 3 - O 6 8.09 0.69 0.070 8. BD ( 1) C 2 - H 18 /464. BD*( 1) C 13 - H 14 3.63 1.16 0.058 9. BD ( 1) C 3 - O 5 /129. RY*( 2) C 4 1.29 1.90 0.044 9. BD ( 1) C 3 - O 5 /174. RY*( 2) C 9 0.56 1.77 0.028 9. BD ( 1) C 3 - O 5 /453. BD*( 1) C 2 - C 13 1.05 1.52 0.036 9. BD ( 1) C 3 - O 5 /459. BD*( 1) C 4 - C 9 0.94 1.53 0.034 10. BD ( 1) C 3 - O 6 /119. RY*( 1) C 3 1.70 1.87 0.051 10. BD ( 1) C 3 - O 6 /451. BD*( 1) C 2 - C 3 1.03 1.65 0.037 10. BD ( 1) C 3 - O 6 /452. BD*( 1) C 2 - O 7 0.70 1.53 0.029 10. BD ( 1) C 3 - O 6 /458. BD*( 1) C 4 - O 5 2.29 1.51 0.053 11. BD ( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.77 0.82 0.034 11. BD ( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.42 1.03 0.034 11. BD ( 2) C 3 - O 6 /457. BD*( 2) C 3 - O 6 0.61 0.56 0.017 12. BD ( 1) C 4 - O 5 /120. RY*( 2) C 3 1.16 2.22 0.045 12. BD ( 1) C 4 - O 5 /124. RY*( 6) C 3 1.42 2.25 0.051 12. BD ( 1) C 4 - O 5 /449. BD*( 1) C 1 - O 8 1.48 1.62 0.044 12. BD ( 1) C 4 - O 5 /450. BD*( 2) C 1 - O 8 0.91 1.02 0.028 12. BD ( 1) C 4 - O 5 /456. BD*( 1) C 3 - O 6 4.16 1.59 0.073 12. BD ( 1) C 4 - O 5 /462. BD*( 1) C 9 - H 11 1.60 1.47 0.043 13. BD ( 1) C 4 - C 9 /101. RY*( 1) C 1 1.47 1.36 0.040 13. BD ( 1) C 4 - C 9 /104. RY*( 4) C 1 0.59 1.77 0.029 13. BD ( 1) C 4 - C 9 /138. RY*( 2) O 5 0.96 2.17 0.041 13. BD ( 1) C 4 - C 9 /447. BD*( 1) C 1 - C 4 1.22 1.18 0.034 13. BD ( 1) C 4 - C 9 /448. BD*( 1) C 1 - O 7 3.38 1.17 0.057 13. BD ( 1) C 4 - C 9 /450. BD*( 2) C 1 - O 8 0.68 0.83 0.022 13. BD ( 1) C 4 - C 9 /455. BD*( 1) C 3 - O 5 2.79 1.18 0.052 13. BD ( 1) C 4 - C 9 /460. BD*( 1) C 4 - H 17 1.02 1.27 0.032 14. BD ( 1) C 4 - H 17 /104. RY*( 4) C 1 0.78 1.66 0.032 14. BD ( 1) C 4 - H 17 /174. RY*( 2) C 9 0.64 1.33 0.026 14. BD ( 1) C 4 - H 17 /449. BD*( 1) C 1 - O 8 1.35 1.32 0.038 14. BD ( 1) C 4 - H 17 /450. BD*( 2) C 1 - O 8 6.99 0.71 0.065 14. BD ( 1) C 4 - H 17 /455. BD*( 1) C 3 - O 5 0.61 1.06 0.023 14. BD ( 1) C 4 - H 17 /458. BD*( 1) C 4 - O 5 0.57 0.92 0.020 14. BD ( 1) C 4 - H 17 /459. BD*( 1) C 4 - C 9 0.55 1.09 0.022 14. BD ( 1) C 4 - H 17 /461. BD*( 1) C 9 - H 10 3.52 1.17 0.058 15. BD ( 1) C 9 - H 10 /130. RY*( 3) C 4 0.58 1.76 0.029 15. BD ( 1) C 9 - H 10 /458. BD*( 1) C 4 - O 5 0.78 0.89 0.024 15. BD ( 1) C 9 - H 10 /460. BD*( 1) C 4 - H 17 4.04 1.13 0.061 16. BD ( 1) C 9 - H 11 /458. BD*( 1) C 4 - O 5 7.23 0.90 0.072 17. BD ( 1) C 9 - H 12 /447. BD*( 1) C 1 - C 4 4.65 1.04 0.063 17. BD ( 1) C 9 - H 12 /458. BD*( 1) C 4 - O 5 0.76 0.90 0.024 18. BD ( 1) C 13 - H 14 /452. BD*( 1) C 2 - O 7 0.84 0.92 0.025 18. BD ( 1) C 13 - H 14 /454. BD*( 1) C 2 - H 18 4.07 1.13 0.061 19. BD ( 1) C 13 - H 15 /452. BD*( 1) C 2 - O 7 6.43 0.92 0.069 20. BD ( 1) C 13 - H 16 /451. BD*( 1) C 2 - C 3 4.71 1.04 0.064 20. BD ( 1) C 13 - H 16 /452. BD*( 1) C 2 - O 7 0.73 0.92 0.023 59. CR ( 1) C 1 /129. RY*( 2) C 4 0.77 11.17 0.083 59. CR ( 1) C 1 /452. BD*( 1) C 2 - O 7 1.48 10.65 0.113 60. CR ( 1) C 2 /120. RY*( 2) C 3 0.82 11.57 0.087 60. CR ( 1) C 2 /196. RY*( 3) C 13 1.06 11.16 0.097 60. CR ( 1) C 2 /219. RY*( 1) H 18 0.56 10.79 0.069 60. CR ( 1) C 2 /448. BD*( 1) C 1 - O 7 1.03 10.71 0.096 60. CR ( 1) C 2 /452. BD*( 1) C 2 - O 7 1.16 10.59 0.100 60. CR ( 1) C 2 /456. BD*( 1) C 3 - O 6 0.51 10.95 0.067 61. CR ( 1) C 3 /111. RY*( 2) C 2 0.61 11.24 0.074 61. CR ( 1) C 3 /458. BD*( 1) C 4 - O 5 1.51 10.64 0.115 62. CR ( 1) C 4 /102. RY*( 2) C 1 0.76 11.68 0.084 62. CR ( 1) C 4 /175. RY*( 3) C 9 1.12 11.13 0.100 62. CR ( 1) C 4 /215. RY*( 1) H 17 0.64 10.81 0.074 62. CR ( 1) C 4 /455. BD*( 1) C 3 - O 5 1.03 10.72 0.096 62. CR ( 1) C 4 /458. BD*( 1) C 4 - O 5 1.27 10.57 0.105 63. CR ( 1) O 5 /120. RY*( 2) C 3 2.39 20.42 0.198 63. CR ( 1) O 5 /123. RY*( 5) C 3 0.70 20.63 0.108 63. CR ( 1) O 5 /128. RY*( 1) C 4 1.41 19.99 0.150 64. CR ( 1) O 6 /119. RY*( 1) C 3 6.85 19.68 0.330 64. CR ( 1) O 6 /451. BD*( 1) C 2 - C 3 0.66 19.46 0.103 65. CR ( 1) O 7 /102. RY*( 2) C 1 1.84 20.53 0.174 65. CR ( 1) O 7 /105. RY*( 5) C 1 0.79 20.32 0.113 65. CR ( 1) O 7 /110. RY*( 1) C 2 1.52 19.98 0.156 66. CR ( 1) O 8 /101. RY*( 1) C 1 6.75 19.63 0.327 66. CR ( 1) O 8 /447. BD*( 1) C 1 - C 4 0.69 19.44 0.105 67. CR ( 1) C 9 /129. RY*( 2) C 4 0.82 11.02 0.085 67. CR ( 1) C 9 /182. RY*( 1) H 10 0.59 10.75 0.071 68. CR ( 1) C 13 /111. RY*( 2) C 2 0.77 11.09 0.082 68. CR ( 1) C 13 /203. RY*( 1) H 14 0.53 10.75 0.067 85. LP ( 1) O 5 /120. RY*( 2) C 3 2.98 1.95 0.069 85. LP ( 1) O 5 /123. RY*( 5) C 3 0.94 2.16 0.041 85. LP ( 1) O 5 /128. RY*( 1) C 4 2.72 1.52 0.058 85. LP ( 1) O 5 /447. BD*( 1) C 1 - C 4 3.09 1.10 0.053 85. LP ( 1) O 5 /451. BD*( 1) C 2 - C 3 7.68 1.10 0.083 85. LP ( 1) O 5 /456. BD*( 1) C 3 - O 6 2.76 1.33 0.054 85. LP ( 1) O 5 /459. BD*( 1) C 4 - C 9 1.12 1.13 0.032 85. LP ( 1) O 5 /462. BD*( 1) C 9 - H 11 0.71 1.20 0.026 86. LP ( 2) O 5 /121. RY*( 3) C 3 3.56 1.97 0.079 86. LP ( 2) O 5 /126. RY*( 8) C 3 0.65 1.95 0.033 86. LP ( 2) O 5 /447. BD*( 1) C 1 - C 4 3.45 0.86 0.050 86. LP ( 2) O 5 /457. BD*( 2) C 3 - O 6 66.33 0.48 0.160 86. LP ( 2) O 5 /460. BD*( 1) C 4 - H 17 5.62 0.96 0.069 87. LP ( 1) O 6 /119. RY*( 1) C 3 17.86 1.44 0.144 87. LP ( 1) O 6 /451. BD*( 1) C 2 - C 3 2.70 1.22 0.052 87. LP ( 1) O 6 /455. BD*( 1) C 3 - O 5 1.31 1.23 0.036 88. LP ( 2) O 6 /120. RY*( 2) C 3 3.42 1.65 0.070 88. LP ( 2) O 6 /123. RY*( 5) C 3 1.93 1.86 0.055 88. LP ( 2) O 6 /124. RY*( 6) C 3 0.75 1.68 0.033 88. LP ( 2) O 6 /451. BD*( 1) C 2 - C 3 23.47 0.80 0.124 88. LP ( 2) O 6 /452. BD*( 1) C 2 - O 7 0.93 0.68 0.023 88. LP ( 2) O 6 /455. BD*( 1) C 3 - O 5 39.25 0.80 0.161 88. LP ( 2) O 6 /458. BD*( 1) C 4 - O 5 0.65 0.66 0.019 89. LP ( 1) O 7 /102. RY*( 2) C 1 2.19 2.07 0.060 89. LP ( 1) O 7 /105. RY*( 5) C 1 1.36 1.85 0.045 89. LP ( 1) O 7 /110. RY*( 1) C 2 2.92 1.51 0.060 89. LP ( 1) O 7 /447. BD*( 1) C 1 - C 4 7.27 1.09 0.080 89. LP ( 1) O 7 /449. BD*( 1) C 1 - O 8 2.50 1.35 0.052 89. LP ( 1) O 7 /451. BD*( 1) C 2 - C 3 3.44 1.09 0.055 89. LP ( 1) O 7 /453. BD*( 1) C 2 - C 13 1.26 1.12 0.034 89. LP ( 1) O 7 /465. BD*( 1) C 13 - H 15 0.79 1.19 0.028 90. LP ( 2) O 7 /103. RY*( 3) C 1 3.21 1.96 0.074 90. LP ( 2) O 7 /108. RY*( 8) C 1 0.54 1.78 0.029 90. LP ( 2) O 7 /113. RY*( 4) C 2 0.53 1.61 0.027 90. LP ( 2) O 7 /450. BD*( 2) C 1 - O 8 59.02 0.50 0.154 90. LP ( 2) O 7 /451. BD*( 1) C 2 - C 3 3.88 0.85 0.053 90. LP ( 2) O 7 /454. BD*( 1) C 2 - H 18 6.89 0.94 0.075 91. LP ( 1) O 8 /101. RY*( 1) C 1 18.50 1.40 0.144 91. LP ( 1) O 8 /447. BD*( 1) C 1 - C 4 3.03 1.21 0.055 91. LP ( 1) O 8 /448. BD*( 1) C 1 - O 7 1.14 1.21 0.034 92. LP ( 2) O 8 /102. RY*( 2) C 1 4.09 1.75 0.079 92. LP ( 2) O 8 /104. RY*( 4) C 1 0.99 1.38 0.034 92. LP ( 2) O 8 /105. RY*( 5) C 1 1.21 1.54 0.040 92. LP ( 2) O 8 /447. BD*( 1) C 1 - C 4 24.71 0.78 0.127 92. LP ( 2) O 8 /448. BD*( 1) C 1 - O 7 42.65 0.78 0.165 92. LP ( 2) O 8 /452. BD*( 1) C 2 - O 7 0.67 0.66 0.019 92. LP ( 2) O 8 /458. BD*( 1) C 4 - O 5 1.02 0.64 0.024 448. BD*( 1) C 1 - O 7 /102. RY*( 2) C 1 1.73 0.98 0.153 448. BD*( 1) C 1 - O 7 /104. RY*( 4) C 1 0.94 0.60 0.092 448. BD*( 1) C 1 - O 7 /107. RY*( 7) C 1 0.67 1.06 0.105 448. BD*( 1) C 1 - O 7 /160. RY*( 6) O 7 0.86 2.40 0.179 448. BD*( 1) C 1 - O 7 /453. BD*( 1) C 2 - C 13 1.44 0.03 0.023 448. BD*( 1) C 1 - O 7 /459. BD*( 1) C 4 - C 9 3.56 0.04 0.042 450. BD*( 2) C 1 - O 8 /103. RY*( 3) C 1 1.56 1.46 0.135 450. BD*( 2) C 1 - O 8 /108. RY*( 8) C 1 0.62 1.28 0.081 450. BD*( 2) C 1 - O 8 /165. RY*( 2) O 8 1.47 1.11 0.116 450. BD*( 2) C 1 - O 8 /449. BD*( 1) C 1 - O 8 1.73 0.61 0.089 450. BD*( 2) C 1 - O 8 /458. BD*( 1) C 4 - O 5 1.78 0.21 0.050 450. BD*( 2) C 1 - O 8 /460. BD*( 1) C 4 - H 17 0.90 0.45 0.054 457. BD*( 2) C 3 - O 6 /121. RY*( 3) C 3 1.62 1.49 0.132 457. BD*( 2) C 3 - O 6 /122. RY*( 4) C 3 0.52 0.75 0.053 457. BD*( 2) C 3 - O 6 /126. RY*( 8) C 3 0.62 1.46 0.082 457. BD*( 2) C 3 - O 6 /147. RY*( 2) O 6 1.28 1.19 0.106 457. BD*( 2) C 3 - O 6 /452. BD*( 1) C 2 - O 7 1.43 0.25 0.047 457. BD*( 2) C 3 - O 6 /454. BD*( 1) C 2 - H 18 1.02 0.47 0.056 457. BD*( 2) C 3 - O 6 /456. BD*( 1) C 3 - O 6 0.83 0.61 0.058 from unit 1 to unit 2 5. BD ( 1) C 2 - C 3 /313. RY*( 1) H 34 0.15 1.38 0.013 11. BD ( 2) C 3 - O 6 /480. BD*( 1) C 22 - H 31 0.20 1.04 0.013 14. BD ( 1) C 4 - H 17 /223. RY*( 1) C 19 0.08 1.24 0.009 85. LP ( 1) O 5 /313. RY*( 1) H 34 0.07 1.26 0.008 85. LP ( 1) O 5 /485. BD*( 1) C 24 - H 34 0.26 1.20 0.016 86. LP ( 2) O 5 /223. RY*( 1) C 19 0.05 1.04 0.007 86. LP ( 2) O 5 /485. BD*( 1) C 24 - H 34 0.17 0.96 0.012 87. LP ( 1) O 6 /301. RY*( 1) H 31 0.12 1.30 0.011 87. LP ( 1) O 6 /480. BD*( 1) C 22 - H 31 0.31 1.33 0.018 88. LP ( 2) O 6 /485. BD*( 1) C 24 - H 34 0.06 0.90 0.007 from unit 1 to unit 3 5. BD ( 1) C 2 - C 3 /425. RY*( 1) H 52 0.09 1.34 0.010 11. BD ( 2) C 3 - O 6 /417. RY*( 1) H 50 0.07 1.02 0.008 11. BD ( 2) C 3 - O 6 /501. BD*( 1) C 41 - H 46 0.06 1.01 0.007 11. BD ( 2) C 3 - O 6 /502. BD*( 1) C 41 - H 50 0.20 1.05 0.013 85. LP ( 1) O 5 /425. RY*( 1) H 52 0.05 1.22 0.007 85. LP ( 1) O 5 /504. BD*( 1) C 42 - H 52 0.08 1.20 0.009 87. LP ( 1) O 6 /417. RY*( 1) H 50 0.13 1.31 0.012 87. LP ( 1) O 6 /502. BD*( 1) C 41 - H 50 0.44 1.33 0.022 448. BD*( 1) C 1 - O 7 /486. BD*( 1) C 37 - C 38 0.07 0.01 0.003 457. BD*( 2) C 3 - O 6 /417. RY*( 1) H 50 0.05 0.46 0.013 from unit 2 to unit 1 21. BD ( 1) C 19 - C 20 /215. RY*( 1) H 17 0.24 1.31 0.016 23. BD ( 1) C 19 - O 36 /122. RY*( 4) C 3 0.05 2.04 0.009 23. BD ( 1) C 19 - O 36 /219. RY*( 1) H 18 0.10 1.74 0.012 24. BD ( 2) C 19 - O 36 /139. RY*( 3) O 5 0.06 2.54 0.011 24. BD ( 2) C 19 - O 36 /215. RY*( 1) H 17 0.09 1.03 0.009 24. BD ( 2) C 19 - O 36 /454. BD*( 1) C 2 - H 18 0.08 1.03 0.008 24. BD ( 2) C 19 - O 36 /455. BD*( 1) C 3 - O 5 0.08 0.94 0.008 24. BD ( 2) C 19 - O 36 /457. BD*( 2) C 3 - O 6 0.56 0.56 0.017 24. BD ( 2) C 19 - O 36 /458. BD*( 1) C 4 - O 5 0.06 0.80 0.006 24. BD ( 2) C 19 - O 36 /460. BD*( 1) C 4 - H 17 0.21 1.04 0.013 95. LP ( 1) O 36 /111. RY*( 2) C 2 0.05 1.68 0.008 95. LP ( 1) O 36 /122. RY*( 4) C 3 0.06 1.60 0.008 95. LP ( 1) O 36 /215. RY*( 1) H 17 0.11 1.33 0.011 95. LP ( 1) O 36 /219. RY*( 1) H 18 0.13 1.31 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 0.94 1.32 0.032 95. LP ( 1) O 36 /457. BD*( 2) C 3 - O 6 0.26 0.86 0.014 95. LP ( 1) O 36 /459. BD*( 1) C 4 - C 9 0.06 1.26 0.008 95. LP ( 1) O 36 /460. BD*( 1) C 4 - H 17 0.81 1.33 0.029 96. LP ( 2) O 36 /454. BD*( 1) C 2 - H 18 0.26 0.90 0.014 96. LP ( 2) O 36 /457. BD*( 2) C 3 - O 6 0.06 0.43 0.005 96. LP ( 2) O 36 /460. BD*( 1) C 4 - H 17 0.87 0.90 0.026 470. BD*( 2) C 19 - O 36 /457. BD*( 2) C 3 - O 6 0.54 0.01 0.005 within unit 2 21. BD ( 1) C 19 - C 20 /241. RY*( 1) C 21 0.74 1.87 0.033 21. BD ( 1) C 19 - C 20 /251. RY*( 2) C 22 0.98 1.60 0.036 21. BD ( 1) C 19 - C 20 /317. RY*( 1) O 35 0.73 2.17 0.036 21. BD ( 1) C 19 - C 20 /326. RY*( 1) O 36 1.57 2.06 0.051 21. BD ( 1) C 19 - C 20 /469. BD*( 1) C 19 - O 36 1.08 1.44 0.035 21. BD ( 1) C 19 - C 20 /471. BD*( 1) C 20 - C 22 0.77 1.19 0.027 21. BD ( 1) C 19 - C 20 /477. BD*( 1) C 21 - O 35 0.68 1.08 0.024 21. BD ( 1) C 19 - C 20 /479. BD*( 1) C 22 - H 26 1.53 1.30 0.040 22. BD ( 1) C 19 - O 35 /242. RY*( 2) C 21 1.11 1.82 0.040 22. BD ( 1) C 19 - O 35 /245. RY*( 5) C 21 0.58 2.67 0.035 22. BD ( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 0.94 1.58 0.035 22. BD ( 1) C 19 - O 35 /476. BD*( 1) C 21 - H 30 0.58 1.58 0.027 23. BD ( 1) C 19 - O 36 /223. RY*( 1) C 19 1.75 1.85 0.051 23. BD ( 1) C 19 - O 36 /467. BD*( 1) C 19 - C 20 0.95 1.66 0.036 23. BD ( 1) C 19 - O 36 /477. BD*( 1) C 21 - O 35 2.32 1.53 0.053 24. BD ( 2) C 19 - O 36 /470. BD*( 2) C 19 - O 36 0.57 0.55 0.017 24. BD ( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.97 0.92 0.038 24. BD ( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 1.54 1.00 0.035 25. BD ( 1) C 20 - C 22 /227. RY*( 5) C 19 0.67 1.71 0.030 25. BD ( 1) C 20 - C 22 /268. RY*( 1) C 24 0.64 1.71 0.030 25. BD ( 1) C 20 - C 22 /467. BD*( 1) C 19 - C 20 0.59 1.16 0.024 25. BD ( 1) C 20 - C 22 /469. BD*( 1) C 19 - O 36 1.51 1.38 0.041 25. BD ( 1) C 20 - C 22 /470. BD*( 2) C 19 - O 36 4.24 0.77 0.053 25. BD ( 1) C 20 - C 22 /472. BD*( 1) C 20 - H 25 0.69 1.25 0.026 25. BD ( 1) C 20 - C 22 /473. BD*( 1) C 20 - H 29 0.67 1.21 0.025 25. BD ( 1) C 20 - C 22 /478. BD*( 1) C 22 - C 24 0.57 1.16 0.023 25. BD ( 1) C 20 - C 22 /484. BD*( 1) C 24 - H 33 2.08 1.25 0.046 26. BD ( 1) C 20 - H 25 /223. RY*( 1) C 19 0.82 1.24 0.029 26. BD ( 1) C 20 - H 25 /468. BD*( 1) C 19 - O 35 6.98 1.03 0.077 26. BD ( 1) C 20 - H 25 /469. BD*( 1) C 19 - O 36 0.80 1.28 0.029 26. BD ( 1) C 20 - H 25 /471. BD*( 1) C 20 - C 22 0.55 1.03 0.021 26. BD ( 1) C 20 - H 25 /478. BD*( 1) C 22 - C 24 3.08 1.06 0.051 26. BD ( 1) C 20 - H 25 /480. BD*( 1) C 22 - H 31 0.57 1.16 0.023 27. BD ( 1) C 20 - H 29 /250. RY*( 1) C 22 0.77 1.57 0.031 27. BD ( 1) C 20 - H 29 /469. BD*( 1) C 19 - O 36 3.22 1.29 0.058 27. BD ( 1) C 20 - H 29 /470. BD*( 2) C 19 - O 36 5.19 0.68 0.055 27. BD ( 1) C 20 - H 29 /480. BD*( 1) C 22 - H 31 1.92 1.17 0.043 28. BD ( 1) C 21 - C 23 /268. RY*( 1) C 24 1.08 1.74 0.039 28. BD ( 1) C 21 - C 23 /317. RY*( 1) O 35 0.51 2.13 0.030 28. BD ( 1) C 21 - C 23 /318. RY*( 2) O 35 0.52 2.03 0.029 28. BD ( 1) C 21 - C 23 /468. BD*( 1) C 19 - O 35 0.56 1.16 0.023 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 0.81 1.19 0.028 28. BD ( 1) C 21 - C 23 /484. BD*( 1) C 24 - H 33 2.11 1.28 0.046 29. BD ( 1) C 21 - H 27 /259. RY*( 1) C 23 0.84 1.58 0.033 29. BD ( 1) C 21 - H 27 /477. BD*( 1) C 21 - O 35 0.72 0.95 0.023 29. BD ( 1) C 21 - H 27 /483. BD*( 1) C 23 - H 32 3.03 1.17 0.053 30. BD ( 1) C 21 - H 30 /468. BD*( 1) C 19 - O 35 4.03 1.05 0.059 30. BD ( 1) C 21 - H 30 /481. BD*( 1) C 23 - C 24 3.70 1.08 0.057 30. BD ( 1) C 21 - H 30 /483. BD*( 1) C 23 - H 32 0.52 1.16 0.022 31. BD ( 1) C 21 - O 35 /224. RY*( 2) C 19 1.02 2.19 0.042 31. BD ( 1) C 21 - O 35 /228. RY*( 6) C 19 1.02 2.44 0.045 31. BD ( 1) C 21 - O 35 /469. BD*( 1) C 19 - O 36 3.39 1.61 0.066 31. BD ( 1) C 21 - O 35 /482. BD*( 1) C 23 - H 28 1.29 1.45 0.039 32. BD ( 1) C 22 - C 24 /233. RY*( 2) C 20 1.16 1.51 0.037 32. BD ( 1) C 22 - C 24 /259. RY*( 1) C 23 1.14 1.65 0.039 32. BD ( 1) C 22 - C 24 /471. BD*( 1) C 20 - C 22 0.56 1.13 0.023 32. BD ( 1) C 22 - C 24 /472. BD*( 1) C 20 - H 25 1.57 1.25 0.040 32. BD ( 1) C 22 - C 24 /479. BD*( 1) C 22 - H 26 0.54 1.23 0.023 32. BD ( 1) C 22 - C 24 /480. BD*( 1) C 22 - H 31 0.59 1.26 0.024 32. BD ( 1) C 22 - C 24 /481. BD*( 1) C 23 - C 24 0.69 1.16 0.025 32. BD ( 1) C 22 - C 24 /483. BD*( 1) C 23 - H 32 1.97 1.24 0.044 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 3.27 1.05 0.053 33. BD ( 1) C 22 - H 26 /473. BD*( 1) C 20 - H 29 0.50 1.11 0.021 33. BD ( 1) C 22 - H 26 /485. BD*( 1) C 24 - H 34 3.64 1.15 0.058 34. BD ( 1) C 22 - H 31 /232. RY*( 1) C 20 0.77 1.61 0.031 34. BD ( 1) C 22 - H 31 /269. RY*( 2) C 24 0.76 1.60 0.031 34. BD ( 1) C 22 - H 31 /472. BD*( 1) C 20 - H 25 0.60 1.13 0.023 34. BD ( 1) C 22 - H 31 /473. BD*( 1) C 20 - H 29 2.60 1.10 0.048 34. BD ( 1) C 22 - H 31 /481. BD*( 1) C 23 - C 24 5.30 1.04 0.066 35. BD ( 1) C 23 - C 24 /241. RY*( 1) C 21 1.02 1.81 0.038 35. BD ( 1) C 23 - C 24 /250. RY*( 1) C 22 1.31 1.67 0.042 35. BD ( 1) C 23 - C 24 /474. BD*( 1) C 21 - C 23 0.66 1.15 0.025 35. BD ( 1) C 23 - C 24 /476. BD*( 1) C 21 - H 30 1.89 1.25 0.043 35. BD ( 1) C 23 - C 24 /477. BD*( 1) C 21 - O 35 0.93 1.02 0.028 35. BD ( 1) C 23 - C 24 /478. BD*( 1) C 22 - C 24 0.66 1.16 0.025 35. BD ( 1) C 23 - C 24 /480. BD*( 1) C 22 - H 31 1.74 1.26 0.042 35. BD ( 1) C 23 - C 24 /482. BD*( 1) C 23 - H 28 0.63 1.23 0.025 35. BD ( 1) C 23 - C 24 /483. BD*( 1) C 23 - H 32 0.53 1.24 0.023 35. BD ( 1) C 23 - C 24 /484. BD*( 1) C 24 - H 33 0.56 1.25 0.024 36. BD ( 1) C 23 - H 28 /477. BD*( 1) C 21 - O 35 6.17 0.92 0.067 36. BD ( 1) C 23 - H 28 /485. BD*( 1) C 24 - H 34 3.41 1.16 0.056 37. BD ( 1) C 23 - H 32 /269. RY*( 2) C 24 0.65 1.61 0.029 37. BD ( 1) C 23 - H 32 /475. BD*( 1) C 21 - H 27 3.32 1.11 0.054 37. BD ( 1) C 23 - H 32 /478. BD*( 1) C 22 - C 24 4.88 1.05 0.064 38. BD ( 1) C 24 - H 33 /260. RY*( 2) C 23 0.62 1.42 0.027 38. BD ( 1) C 24 - H 33 /471. BD*( 1) C 20 - C 22 5.37 1.02 0.066 38. BD ( 1) C 24 - H 33 /474. BD*( 1) C 21 - C 23 4.92 1.03 0.064 39. BD ( 1) C 24 - H 34 /259. RY*( 1) C 23 0.56 1.53 0.026 39. BD ( 1) C 24 - H 34 /470. BD*( 2) C 19 - O 36 0.66 0.65 0.019 39. BD ( 1) C 24 - H 34 /479. BD*( 1) C 22 - H 26 4.20 1.11 0.061 39. BD ( 1) C 24 - H 34 /482. BD*( 1) C 23 - H 28 4.04 1.10 0.060 69. CR ( 1) C 19 /233. RY*( 2) C 20 1.04 11.14 0.096 69. CR ( 1) C 19 /468. BD*( 1) C 19 - O 35 0.50 10.76 0.067 69. CR ( 1) C 19 /477. BD*( 1) C 21 - O 35 1.47 10.66 0.112 70. CR ( 1) C 20 /223. RY*( 1) C 19 0.65 10.84 0.075 70. CR ( 1) C 20 /224. RY*( 2) C 19 0.75 11.47 0.083 70. CR ( 1) C 20 /469. BD*( 1) C 19 - O 36 0.53 10.88 0.068 71. CR ( 1) C 21 /261. RY*( 3) C 23 1.03 11.22 0.096 71. CR ( 1) C 21 /468. BD*( 1) C 19 - O 35 1.09 10.69 0.099 71. CR ( 1) C 21 /477. BD*( 1) C 21 - O 35 1.29 10.59 0.105 72. CR ( 1) C 22 /235. RY*( 4) C 20 0.75 11.44 0.083 72. CR ( 1) C 22 /270. RY*( 3) C 24 0.86 10.97 0.087 73. CR ( 1) C 23 /244. RY*( 4) C 21 0.87 11.13 0.088 73. CR ( 1) C 23 /270. RY*( 3) C 24 0.75 10.97 0.081 74. CR ( 1) C 24 /251. RY*( 2) C 22 0.50 11.02 0.067 74. CR ( 1) C 24 /252. RY*( 3) C 22 0.68 11.14 0.078 74. CR ( 1) C 24 /262. RY*( 4) C 23 0.62 11.56 0.076 74. CR ( 1) C 24 /313. RY*( 1) H 34 0.52 10.80 0.067 75. CR ( 1) O 35 /224. RY*( 2) C 19 2.48 20.38 0.201 75. CR ( 1) O 35 /226. RY*( 4) C 19 0.68 20.61 0.106 75. CR ( 1) O 35 /242. RY*( 2) C 21 1.00 19.91 0.126 76. CR ( 1) O 36 /223. RY*( 1) C 19 6.74 19.65 0.327 76. CR ( 1) O 36 /467. BD*( 1) C 19 - C 20 0.67 19.47 0.103 93. LP ( 1) O 35 /224. RY*( 2) C 19 3.09 1.91 0.069 93. LP ( 1) O 35 /226. RY*( 4) C 19 0.66 2.13 0.034 93. LP ( 1) O 35 /241. RY*( 1) C 21 0.52 1.75 0.027 93. LP ( 1) O 35 /242. RY*( 2) C 21 1.88 1.43 0.047 93. LP ( 1) O 35 /467. BD*( 1) C 19 - C 20 7.73 1.10 0.083 93. LP ( 1) O 35 /469. BD*( 1) C 19 - O 36 3.24 1.33 0.059 93. LP ( 1) O 35 /474. BD*( 1) C 21 - C 23 0.86 1.09 0.027 93. LP ( 1) O 35 /475. BD*( 1) C 21 - H 27 2.43 1.16 0.048 93. LP ( 1) O 35 /476. BD*( 1) C 21 - H 30 2.17 1.19 0.046 94. LP ( 2) O 35 /225. RY*( 3) C 19 3.15 1.93 0.073 94. LP ( 2) O 35 /230. RY*( 8) C 19 0.63 1.74 0.031 94. LP ( 2) O 35 /243. RY*( 3) C 21 0.88 1.95 0.039 94. LP ( 2) O 35 /470. BD*( 2) C 19 - O 36 63.60 0.48 0.155 94. LP ( 2) O 35 /474. BD*( 1) C 21 - C 23 6.44 0.85 0.069 94. LP ( 2) O 35 /475. BD*( 1) C 21 - H 27 4.13 0.92 0.058 94. LP ( 2) O 35 /482. BD*( 1) C 23 - H 28 0.59 0.93 0.022 95. LP ( 1) O 36 /223. RY*( 1) C 19 17.60 1.42 0.141 95. LP ( 1) O 36 /224. RY*( 2) C 19 0.62 2.04 0.032 95. LP ( 1) O 36 /467. BD*( 1) C 19 - C 20 2.87 1.23 0.053 95. LP ( 1) O 36 /468. BD*( 1) C 19 - O 35 1.02 1.20 0.032 96. LP ( 2) O 36 /224. RY*( 2) C 19 4.02 1.61 0.074 96. LP ( 2) O 36 /226. RY*( 4) C 19 2.19 1.84 0.059 96. LP ( 2) O 36 /467. BD*( 1) C 19 - C 20 20.65 0.81 0.118 96. LP ( 2) O 36 /468. BD*( 1) C 19 - O 35 40.23 0.78 0.160 96. LP ( 2) O 36 /477. BD*( 1) C 21 - O 35 0.84 0.67 0.022 468. BD*( 1) C 19 - O 35 /224. RY*( 2) C 19 1.79 0.84 0.144 468. BD*( 1) C 19 - O 35 /226. RY*( 4) C 19 0.57 1.06 0.096 468. BD*( 1) C 19 - O 35 /229. RY*( 7) C 19 0.90 1.00 0.118 468. BD*( 1) C 19 - O 35 /319. RY*( 3) O 35 0.63 1.63 0.126 468. BD*( 1) C 19 - O 35 /322. RY*( 6) O 35 0.92 2.01 0.170 468. BD*( 1) C 19 - O 35 /467. BD*( 1) C 19 - C 20 3.96 0.03 0.034 468. BD*( 1) C 19 - O 35 /472. BD*( 1) C 20 - H 25 1.08 0.12 0.043 468. BD*( 1) C 19 - O 35 /473. BD*( 1) C 20 - H 29 0.60 0.09 0.027 468. BD*( 1) C 19 - O 35 /475. BD*( 1) C 21 - H 27 0.89 0.09 0.032 470. BD*( 2) C 19 - O 36 /225. RY*( 3) C 19 1.71 1.45 0.136 470. BD*( 2) C 19 - O 36 /230. RY*( 8) C 19 0.80 1.26 0.088 470. BD*( 2) C 19 - O 36 /327. RY*( 2) O 36 1.15 1.22 0.103 470. BD*( 2) C 19 - O 36 /471. BD*( 1) C 20 - C 22 1.36 0.36 0.059 470. BD*( 2) C 19 - O 36 /473. BD*( 1) C 20 - H 29 0.70 0.45 0.047 from unit 2 to unit 3 None above threshold from unit 3 to unit 1 40. BD ( 1) C 37 - C 38 /122. RY*( 4) C 3 0.08 1.58 0.010 43. BD ( 2) C 37 - O 54 /461. BD*( 1) C 9 - H 10 0.28 1.04 0.015 49. BD ( 1) C 39 - H 48 /203. RY*( 1) H 14 0.13 1.18 0.011 97. LP ( 1) O 53 /122. RY*( 4) C 3 0.08 1.46 0.010 97. LP ( 1) O 53 /203. RY*( 1) H 14 0.06 1.20 0.008 97. LP ( 1) O 53 /456. BD*( 1) C 3 - O 6 0.06 1.32 0.008 97. LP ( 1) O 53 /457. BD*( 2) C 3 - O 6 0.39 0.71 0.016 97. LP ( 1) O 53 /464. BD*( 1) C 13 - H 14 0.27 1.18 0.016 98. LP ( 2) O 53 /456. BD*( 1) C 3 - O 6 0.06 1.08 0.008 98. LP ( 2) O 53 /457. BD*( 2) C 3 - O 6 0.19 0.48 0.008 99. LP ( 1) O 54 /104. RY*( 4) C 1 0.06 1.81 0.010 99. LP ( 1) O 54 /182. RY*( 1) H 10 0.10 1.34 0.011 99. LP ( 1) O 54 /449. BD*( 1) C 1 - O 8 0.05 1.47 0.008 99. LP ( 1) O 54 /450. BD*( 2) C 1 - O 8 0.32 0.87 0.015 99. LP ( 1) O 54 /461. BD*( 1) C 9 - H 10 0.74 1.33 0.028 100. LP ( 2) O 54 /450. BD*( 2) C 1 - O 8 0.49 0.44 0.013 487. BD*( 1) C 37 - O 53 /203. RY*( 1) H 14 0.12 0.14 0.016 487. BD*( 1) C 37 - O 53 /455. BD*( 1) C 3 - O 5 0.06 0.03 0.004 487. BD*( 1) C 37 - O 53 /464. BD*( 1) C 13 - H 14 0.06 0.12 0.010 from unit 3 to unit 2 None above threshold within unit 3 40. BD ( 1) C 37 - C 38 /353. RY*( 1) C 39 0.65 1.85 0.031 40. BD ( 1) C 37 - C 38 /363. RY*( 2) C 40 0.99 1.60 0.036 40. BD ( 1) C 37 - C 38 /429. RY*( 1) O 53 0.56 2.20 0.031 40. BD ( 1) C 37 - C 38 /438. RY*( 1) O 54 1.62 2.07 0.052 40. BD ( 1) C 37 - C 38 /488. BD*( 1) C 37 - O 54 1.10 1.45 0.036 40. BD ( 1) C 37 - C 38 /490. BD*( 1) C 38 - C 40 0.75 1.19 0.027 40. BD ( 1) C 37 - C 38 /496. BD*( 1) C 39 - O 53 0.69 1.08 0.025 40. BD ( 1) C 37 - C 38 /498. BD*( 1) C 40 - H 44 1.39 1.29 0.038 41. BD ( 1) C 37 - O 53 /353. RY*( 1) C 39 0.88 2.11 0.039 41. BD ( 1) C 37 - O 53 /354. RY*( 2) C 39 0.63 1.82 0.030 41. BD ( 1) C 37 - O 53 /357. RY*( 5) C 39 0.56 2.68 0.035 41. BD ( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 0.94 1.57 0.034 41. BD ( 1) C 37 - O 53 /495. BD*( 1) C 39 - H 48 0.64 1.57 0.028 42. BD ( 1) C 37 - O 54 /335. RY*( 1) C 37 1.78 1.83 0.051 42. BD ( 1) C 37 - O 54 /486. BD*( 1) C 37 - C 38 0.97 1.66 0.036 42. BD ( 1) C 37 - O 54 /496. BD*( 1) C 39 - O 53 2.24 1.53 0.053 43. BD ( 2) C 37 - O 54 /489. BD*( 2) C 37 - O 54 0.51 0.56 0.016 43. BD ( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 2.15 0.91 0.040 43. BD ( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 1.59 1.00 0.036 44. BD ( 1) C 38 - C 40 /339. RY*( 5) C 37 0.61 1.75 0.029 44. BD ( 1) C 38 - C 40 /380. RY*( 1) C 42 0.63 1.74 0.030 44. BD ( 1) C 38 - C 40 /486. BD*( 1) C 37 - C 38 0.53 1.16 0.022 44. BD ( 1) C 38 - C 40 /488. BD*( 1) C 37 - O 54 1.40 1.40 0.040 44. BD ( 1) C 38 - C 40 /489. BD*( 2) C 37 - O 54 3.91 0.78 0.052 44. BD ( 1) C 38 - C 40 /491. BD*( 1) C 38 - H 43 0.65 1.25 0.026 44. BD ( 1) C 38 - C 40 /492. BD*( 1) C 38 - H 47 0.63 1.22 0.025 44. BD ( 1) C 38 - C 40 /497. BD*( 1) C 40 - C 42 0.60 1.16 0.024 44. BD ( 1) C 38 - C 40 /503. BD*( 1) C 42 - H 51 2.12 1.24 0.046 45. BD ( 1) C 38 - H 43 /335. RY*( 1) C 37 0.81 1.22 0.028 45. BD ( 1) C 38 - H 43 /487. BD*( 1) C 37 - O 53 6.96 1.03 0.077 45. BD ( 1) C 38 - H 43 /488. BD*( 1) C 37 - O 54 0.78 1.30 0.028 45. BD ( 1) C 38 - H 43 /497. BD*( 1) C 40 - C 42 2.67 1.06 0.048 45. BD ( 1) C 38 - H 43 /499. BD*( 1) C 40 - H 49 0.68 1.14 0.025 46. BD ( 1) C 38 - H 47 /362. RY*( 1) C 40 0.71 1.56 0.030 46. BD ( 1) C 38 - H 47 /488. BD*( 1) C 37 - O 54 3.22 1.30 0.058 46. BD ( 1) C 38 - H 47 /489. BD*( 2) C 37 - O 54 4.89 0.69 0.054 46. BD ( 1) C 38 - H 47 /497. BD*( 1) C 40 - C 42 0.70 1.06 0.025 46. BD ( 1) C 38 - H 47 /498. BD*( 1) C 40 - H 44 0.52 1.14 0.022 46. BD ( 1) C 38 - H 47 /499. BD*( 1) C 40 - H 49 1.68 1.15 0.039 47. BD ( 1) C 39 - C 41 /380. RY*( 1) C 42 1.03 1.76 0.038 47. BD ( 1) C 39 - C 41 /429. RY*( 1) O 53 0.66 2.17 0.034 47. BD ( 1) C 39 - C 41 /487. BD*( 1) C 37 - O 53 0.55 1.15 0.023 47. BD ( 1) C 39 - C 41 /495. BD*( 1) C 39 - H 48 0.61 1.28 0.025 47. BD ( 1) C 39 - C 41 /500. BD*( 1) C 41 - C 42 0.80 1.18 0.027 47. BD ( 1) C 39 - C 41 /502. BD*( 1) C 41 - H 50 0.55 1.28 0.024 47. BD ( 1) C 39 - C 41 /503. BD*( 1) C 42 - H 51 2.16 1.27 0.047 48. BD ( 1) C 39 - H 45 /371. RY*( 1) C 41 0.82 1.59 0.032 48. BD ( 1) C 39 - H 45 /491. BD*( 1) C 38 - H 43 0.52 1.18 0.022 48. BD ( 1) C 39 - H 45 /496. BD*( 1) C 39 - O 53 0.70 0.95 0.023 48. BD ( 1) C 39 - H 45 /502. BD*( 1) C 41 - H 50 3.09 1.18 0.054 49. BD ( 1) C 39 - H 48 /487. BD*( 1) C 37 - O 53 4.11 1.04 0.060 49. BD ( 1) C 39 - H 48 /500. BD*( 1) C 41 - C 42 3.99 1.08 0.059 50. BD ( 1) C 39 - O 53 /336. RY*( 2) C 37 1.11 2.22 0.044 50. BD ( 1) C 39 - O 53 /339. RY*( 5) C 37 0.53 1.97 0.029 50. BD ( 1) C 39 - O 53 /340. RY*( 6) C 37 0.90 2.40 0.042 50. BD ( 1) C 39 - O 53 /488. BD*( 1) C 37 - O 54 3.20 1.62 0.064 50. BD ( 1) C 39 - O 53 /501. BD*( 1) C 41 - H 46 1.40 1.45 0.040 51. BD ( 1) C 40 - C 42 /345. RY*( 2) C 38 1.34 1.53 0.041 51. BD ( 1) C 40 - C 42 /371. RY*( 1) C 41 1.11 1.67 0.039 51. BD ( 1) C 40 - C 42 /490. BD*( 1) C 38 - C 40 0.59 1.13 0.023 51. BD ( 1) C 40 - C 42 /491. BD*( 1) C 38 - H 43 1.39 1.25 0.037 51. BD ( 1) C 40 - C 42 /498. BD*( 1) C 40 - H 44 0.53 1.23 0.023 51. BD ( 1) C 40 - C 42 /499. BD*( 1) C 40 - H 49 0.56 1.25 0.024 51. BD ( 1) C 40 - C 42 /500. BD*( 1) C 41 - C 42 0.70 1.17 0.025 51. BD ( 1) C 40 - C 42 /502. BD*( 1) C 41 - H 50 1.88 1.26 0.043 51. BD ( 1) C 40 - C 42 /503. BD*( 1) C 42 - H 51 0.65 1.25 0.026 52. BD ( 1) C 40 - H 44 /486. BD*( 1) C 37 - C 38 2.80 1.05 0.049 52. BD ( 1) C 40 - H 44 /492. BD*( 1) C 38 - H 47 0.55 1.11 0.022 52. BD ( 1) C 40 - H 44 /504. BD*( 1) C 42 - H 52 3.80 1.15 0.059 53. BD ( 1) C 40 - H 49 /344. RY*( 1) C 38 0.75 1.58 0.031 53. BD ( 1) C 40 - H 49 /381. RY*( 2) C 42 0.62 1.61 0.028 53. BD ( 1) C 40 - H 49 /486. BD*( 1) C 37 - C 38 0.64 1.05 0.023 53. BD ( 1) C 40 - H 49 /491. BD*( 1) C 38 - H 43 0.63 1.14 0.024 53. BD ( 1) C 40 - H 49 /492. BD*( 1) C 38 - H 47 2.15 1.11 0.044 53. BD ( 1) C 40 - H 49 /500. BD*( 1) C 41 - C 42 5.00 1.05 0.065 54. BD ( 1) C 41 - C 42 /353. RY*( 1) C 39 0.79 1.79 0.034 54. BD ( 1) C 41 - C 42 /362. RY*( 1) C 40 1.38 1.66 0.043 54. BD ( 1) C 41 - C 42 /493. BD*( 1) C 39 - C 41 0.65 1.15 0.024 54. BD ( 1) C 41 - C 42 /495. BD*( 1) C 39 - H 48 1.99 1.25 0.045 54. BD ( 1) C 41 - C 42 /496. BD*( 1) C 39 - O 53 0.78 1.03 0.025 54. BD ( 1) C 41 - C 42 /497. BD*( 1) C 40 - C 42 0.69 1.16 0.025 54. BD ( 1) C 41 - C 42 /499. BD*( 1) C 40 - H 49 1.89 1.24 0.043 54. BD ( 1) C 41 - C 42 /501. BD*( 1) C 41 - H 46 0.59 1.23 0.024 54. BD ( 1) C 41 - C 42 /502. BD*( 1) C 41 - H 50 0.57 1.26 0.024 54. BD ( 1) C 41 - C 42 /503. BD*( 1) C 42 - H 51 0.59 1.25 0.024 55. BD ( 1) C 41 - H 46 /496. BD*( 1) C 39 - O 53 6.49 0.92 0.069 55. BD ( 1) C 41 - H 46 /504. BD*( 1) C 42 - H 52 3.36 1.14 0.055 56. BD ( 1) C 41 - H 50 /381. RY*( 2) C 42 0.77 1.61 0.032 56. BD ( 1) C 41 - H 50 /494. BD*( 1) C 39 - H 45 3.63 1.10 0.056 56. BD ( 1) C 41 - H 50 /497. BD*( 1) C 40 - C 42 4.85 1.04 0.064 57. BD ( 1) C 42 - H 51 /372. RY*( 2) C 41 0.60 1.41 0.026 57. BD ( 1) C 42 - H 51 /490. BD*( 1) C 38 - C 40 5.26 1.02 0.065 57. BD ( 1) C 42 - H 51 /493. BD*( 1) C 39 - C 41 4.68 1.04 0.062 58. BD ( 1) C 42 - H 52 /371. RY*( 1) C 41 0.65 1.55 0.028 58. BD ( 1) C 42 - H 52 /489. BD*( 2) C 37 - O 54 0.81 0.67 0.022 58. BD ( 1) C 42 - H 52 /498. BD*( 1) C 40 - H 44 4.18 1.11 0.061 58. BD ( 1) C 42 - H 52 /501. BD*( 1) C 41 - H 46 3.94 1.11 0.059 77. CR ( 1) C 37 /345. RY*( 2) C 38 0.93 11.15 0.091 77. CR ( 1) C 37 /487. BD*( 1) C 37 - O 53 0.54 10.75 0.070 77. CR ( 1) C 37 /496. BD*( 1) C 39 - O 53 1.45 10.66 0.112 78. CR ( 1) C 38 /335. RY*( 1) C 37 0.56 10.83 0.070 78. CR ( 1) C 38 /336. RY*( 2) C 37 0.81 11.50 0.086 78. CR ( 1) C 38 /365. RY*( 4) C 40 0.51 11.67 0.069 78. CR ( 1) C 38 /488. BD*( 1) C 37 - O 54 0.52 10.90 0.068 79. CR ( 1) C 39 /373. RY*( 3) C 41 0.95 11.19 0.092 79. CR ( 1) C 39 /487. BD*( 1) C 37 - O 53 1.09 10.69 0.099 79. CR ( 1) C 39 /496. BD*( 1) C 39 - O 53 1.26 10.59 0.104 80. CR ( 1) C 40 /347. RY*( 4) C 38 0.72 11.49 0.081 80. CR ( 1) C 40 /382. RY*( 3) C 42 0.86 11.04 0.087 81. CR ( 1) C 41 /356. RY*( 4) C 39 0.92 11.13 0.090 81. CR ( 1) C 41 /382. RY*( 3) C 42 0.61 11.02 0.073 82. CR ( 1) C 42 /364. RY*( 3) C 40 0.68 11.20 0.078 82. CR ( 1) C 42 /374. RY*( 4) C 41 0.62 11.59 0.076 83. CR ( 1) O 53 /336. RY*( 2) C 37 2.37 20.41 0.197 83. CR ( 1) O 53 /338. RY*( 4) C 37 0.68 20.60 0.106 83. CR ( 1) O 53 /354. RY*( 2) C 39 1.28 19.92 0.142 84. CR ( 1) O 54 /335. RY*( 1) C 37 7.01 19.62 0.333 84. CR ( 1) O 54 /486. BD*( 1) C 37 - C 38 0.68 19.46 0.104 97. LP ( 1) O 53 /336. RY*( 2) C 37 2.96 1.93 0.068 97. LP ( 1) O 53 /338. RY*( 4) C 37 0.68 2.12 0.034 97. LP ( 1) O 53 /354. RY*( 2) C 39 2.50 1.44 0.054 97. LP ( 1) O 53 /486. BD*( 1) C 37 - C 38 7.56 1.10 0.082 97. LP ( 1) O 53 /488. BD*( 1) C 37 - O 54 3.03 1.34 0.057 97. LP ( 1) O 53 /493. BD*( 1) C 39 - C 41 0.76 1.09 0.026 97. LP ( 1) O 53 /494. BD*( 1) C 39 - H 45 2.59 1.16 0.049 97. LP ( 1) O 53 /495. BD*( 1) C 39 - H 48 2.17 1.19 0.046 98. LP ( 2) O 53 /337. RY*( 3) C 37 3.05 1.94 0.072 98. LP ( 2) O 53 /342. RY*( 8) C 37 0.61 1.74 0.031 98. LP ( 2) O 53 /355. RY*( 3) C 39 0.90 1.99 0.040 98. LP ( 2) O 53 /489. BD*( 2) C 37 - O 54 59.02 0.48 0.151 98. LP ( 2) O 53 /493. BD*( 1) C 39 - C 41 6.51 0.86 0.070 98. LP ( 2) O 53 /494. BD*( 1) C 39 - H 45 4.11 0.92 0.057 98. LP ( 2) O 53 /501. BD*( 1) C 41 - H 46 0.65 0.93 0.023 99. LP ( 1) O 54 /335. RY*( 1) C 37 18.89 1.39 0.145 99. LP ( 1) O 54 /486. BD*( 1) C 37 - C 38 2.89 1.22 0.054 99. LP ( 1) O 54 /487. BD*( 1) C 37 - O 53 1.13 1.19 0.033 100. LP ( 2) O 54 /336. RY*( 2) C 37 4.19 1.63 0.076 100. LP ( 2) O 54 /338. RY*( 4) C 37 2.17 1.82 0.058 100. LP ( 2) O 54 /486. BD*( 1) C 37 - C 38 21.98 0.80 0.121 100. LP ( 2) O 54 /487. BD*( 1) C 37 - O 53 42.47 0.76 0.163 100. LP ( 2) O 54 /496. BD*( 1) C 39 - O 53 0.81 0.67 0.021 487. BD*( 1) C 37 - O 53 /336. RY*( 2) C 37 1.82 0.87 0.145 487. BD*( 1) C 37 - O 53 /338. RY*( 4) C 37 0.57 1.06 0.093 487. BD*( 1) C 37 - O 53 /341. RY*( 7) C 37 0.94 1.01 0.118 487. BD*( 1) C 37 - O 53 /431. RY*( 3) O 53 0.69 1.62 0.128 487. BD*( 1) C 37 - O 53 /434. RY*( 6) O 53 0.91 2.00 0.165 487. BD*( 1) C 37 - O 53 /486. BD*( 1) C 37 - C 38 3.60 0.03 0.033 487. BD*( 1) C 37 - O 53 /491. BD*( 1) C 38 - H 43 1.04 0.12 0.042 487. BD*( 1) C 37 - O 53 /492. BD*( 1) C 38 - H 47 0.56 0.09 0.026 487. BD*( 1) C 37 - O 53 /494. BD*( 1) C 39 - H 45 0.81 0.09 0.030 489. BD*( 2) C 37 - O 54 /337. RY*( 3) C 37 1.64 1.46 0.137 489. BD*( 2) C 37 - O 54 /342. RY*( 8) C 37 0.72 1.26 0.086 489. BD*( 2) C 37 - O 54 /439. RY*( 2) O 54 1.35 1.17 0.113 489. BD*( 2) C 37 - O 54 /490. BD*( 1) C 38 - C 40 1.37 0.35 0.060 489. BD*( 2) C 37 - O 54 /492. BD*( 1) C 38 - H 47 0.63 0.44 0.046 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H8O4) 1. BD ( 1) C 1 - C 4 1.98380 -0.74028 463(v),164(v),173(v),449(g) 459(g),155(v),111(r),452(v) 2. BD ( 1) C 1 - O 7 1.99199 -1.00154 111(v),453(v),459(v),195(r) 3. BD ( 1) C 1 - O 8 1.99439 -1.16777 452(v),101(g),447(g),458(v) 4. BD ( 2) C 1 - O 8 1.98961 -0.46581 458(v),460(v),450(g) 5. BD ( 1) C 2 - C 3 1.98301 -0.74843 466(v),194(v),146(v),456(g) 453(g),137(v),129(r),458(v) 313(r),425(r) 6. BD ( 1) C 2 - O 7 1.98212 -0.90215 449(v),456(v),465(v),106(v) 457(v),102(v) 7. BD ( 1) C 2 - C 13 1.97859 -0.71133 455(v),448(v),119(v),451(g) 454(g),155(v),457(v),156(v) 122(v) 8. BD ( 1) C 2 - H 18 1.95883 -0.59360 457(v),464(v),456(v),122(v) 195(v),448(v) 9. BD ( 1) C 3 - O 5 1.99240 -1.02710 129(v),453(v),459(v),174(r) 10. BD ( 1) C 3 - O 6 1.99407 -1.18320 458(v),119(g),451(g),452(v) 11. BD ( 2) C 3 - O 6 1.98921 -0.46973 452(v),454(v),457(g),480(r) 502(r),417(r),501(r) 12. BD ( 1) C 4 - O 5 1.98115 -0.89511 456(v),462(v),449(v),124(v) 120(v),450(v) 13. BD ( 1) C 4 - C 9 1.97920 -0.70668 448(v),455(v),101(v),447(g) 460(g),138(v),450(v),104(v) 14. BD ( 1) C 4 - H 17 1.96059 -0.59064 450(v),461(v),449(v),104(v) 174(v),455(v),458(g),459(g) 223(r) 15. BD ( 1) C 9 - H 10 1.98667 -0.56439 460(v),458(v),130(v) 16. BD ( 1) C 9 - H 11 1.97842 -0.56624 458(v) 17. BD ( 1) C 9 - H 12 1.98531 -0.56963 447(v),458(v) 18. BD ( 1) C 13 - H 14 1.98692 -0.57427 454(v),452(v) 19. BD ( 1) C 13 - H 15 1.98094 -0.57747 452(v) 20. BD ( 1) C 13 - H 16 1.98523 -0.57606 451(v),452(v) 59. CR ( 1) C 1 1.99923 -10.30193 452(v),129(v) 60. CR ( 1) C 2 1.99896 -10.24728 452(g),448(v),196(v),120(v) 219(v),456(v) 61. CR ( 1) C 3 1.99924 -10.31392 458(v),111(v) 62. CR ( 1) C 4 1.99897 -10.24357 458(g),175(v),455(v),102(v) 215(v) 63. CR ( 1) O 5 1.99970 -19.09993 120(v),128(v),123(v) 64. CR ( 1) O 6 1.99975 -18.99449 119(v),451(v) 65. CR ( 1) O 7 1.99971 -19.09161 102(v),110(v),105(v) 66. CR ( 1) O 8 1.99977 -18.97484 101(v),447(v) 67. CR ( 1) C 9 1.99933 -10.15532 129(v),182(v) 68. CR ( 1) C 13 1.99934 -10.16466 111(v),203(v) 85. LP ( 1) O 5 1.95364 -0.63066 451(v),447(v),120(v),456(v) 128(v),459(v),123(v),462(r) 485(r),504(r),313(r),425(r) 86. LP ( 2) O 5 1.79363 -0.38986 457(v),460(v),121(v),447(v) 126(v),485(r) 87. LP ( 1) O 6 1.97095 -0.75782 119(v),451(v),455(v),502(r) 480(r),417(r),301(r) 88. LP ( 2) O 6 1.84993 -0.33013 455(v),451(v),120(v),123(v) 452(r),124(v),458(r),485(r) 89. LP ( 1) O 7 1.95650 -0.62404 447(v),451(v),110(v),449(v) 102(v),105(v),453(v),465(r) 90. LP ( 2) O 7 1.80872 -0.38282 450(v),454(v),451(v),103(v) 108(v),113(v) 91. LP ( 1) O 8 1.97578 -0.74350 101(v),447(v),448(v) 92. LP ( 2) O 8 1.83942 -0.31174 448(v),447(v),102(v),105(v) 458(r),104(v),452(r) 101. RY*( 1) C 1 0.02048 0.65282 102. RY*( 2) C 1 0.01187 1.44101 103. RY*( 3) C 1 0.00659 1.58098 104. RY*( 4) C 1 0.00397 1.06656 105. RY*( 5) C 1 0.00373 1.23081 106. RY*( 6) C 1 0.00255 1.40794 107. RY*( 7) C 1 0.00084 1.52136 108. RY*( 8) C 1 0.00033 1.40156 109. RY*( 9) C 1 0.00005 1.91126 110. RY*( 1) C 2 0.00444 0.88782 111. RY*( 2) C 2 0.00286 0.92218 112. RY*( 3) C 2 0.00224 1.48074 113. RY*( 4) C 2 0.00182 1.22616 114. RY*( 5) C 2 0.00120 1.65901 115. RY*( 6) C 2 0.00082 1.66269 116. RY*( 7) C 2 0.00061 1.73129 117. RY*( 8) C 2 0.00021 1.70210 118. RY*( 9) C 2 0.00016 1.85001 119. RY*( 1) C 3 0.02166 0.68698 120. RY*( 2) C 3 0.01246 1.32066 121. RY*( 3) C 3 0.00695 1.58469 122. RY*( 4) C 3 0.00502 0.84202 123. RY*( 5) C 3 0.00380 1.52609 124. RY*( 6) C 3 0.00291 1.35107 125. RY*( 7) C 3 0.00117 1.61454 126. RY*( 8) C 3 0.00058 1.55536 127. RY*( 9) C 3 0.00008 1.95726 128. RY*( 1) C 4 0.00457 0.89204 129. RY*( 2) C 4 0.00282 0.86798 130. RY*( 3) C 4 0.00218 1.19666 131. RY*( 4) C 4 0.00186 1.42150 132. RY*( 5) C 4 0.00112 1.70232 133. RY*( 6) C 4 0.00088 1.70724 134. RY*( 7) C 4 0.00064 1.80155 135. RY*( 8) C 4 0.00024 1.69655 136. RY*( 9) C 4 0.00019 1.90253 137. RY*( 1) O 5 0.00281 1.35030 138. RY*( 2) O 5 0.00265 1.46648 139. RY*( 3) O 5 0.00122 2.07306 140. RY*( 4) O 5 0.00066 1.97434 141. RY*( 5) O 5 0.00016 2.85097 142. RY*( 6) O 5 0.00006 2.87189 143. RY*( 7) O 5 0.00004 3.05542 144. RY*( 8) O 5 0.00002 2.85159 145. RY*( 9) O 5 0.00001 2.80687 146. RY*( 1) O 6 0.00193 1.29602 147. RY*( 2) O 6 0.00076 1.28808 148. RY*( 3) O 6 0.00046 2.27480 149. RY*( 4) O 6 0.00016 1.25132 150. RY*( 5) O 6 0.00004 3.25889 151. RY*( 6) O 6 0.00001 2.77772 152. RY*( 7) O 6 0.00001 2.93716 153. RY*( 8) O 6 0.00001 2.92375 154. RY*( 9) O 6 0.00001 3.03585 155. RY*( 1) O 7 0.00285 1.34316 156. RY*( 2) O 7 0.00267 1.46213 157. RY*( 3) O 7 0.00123 2.07493 158. RY*( 4) O 7 0.00064 1.92841 159. RY*( 5) O 7 0.00016 2.87034 160. RY*( 6) O 7 0.00005 2.86381 161. RY*( 7) O 7 0.00004 3.02356 162. RY*( 8) O 7 0.00001 2.80930 163. RY*( 9) O 7 0.00001 2.86858 164. RY*( 1) O 8 0.00197 1.30152 165. RY*( 2) O 8 0.00061 1.23354 166. RY*( 3) O 8 0.00041 2.20267 167. RY*( 4) O 8 0.00014 1.19606 168. RY*( 5) O 8 0.00004 3.24453 169. RY*( 6) O 8 0.00000 2.83032 170. RY*( 7) O 8 0.00001 2.95339 171. RY*( 8) O 8 0.00000 2.92825 172. RY*( 9) O 8 0.00001 3.00568 173. RY*( 1) C 9 0.00429 0.80849 174. RY*( 2) C 9 0.00282 0.74078 175. RY*( 3) C 9 0.00066 0.88397 176. RY*( 4) C 9 0.00016 1.21268 177. RY*( 5) C 9 0.00011 1.86653 178. RY*( 6) C 9 0.00008 1.84333 179. RY*( 7) C 9 0.00002 1.86244 180. RY*( 8) C 9 0.00001 1.88762 181. RY*( 9) C 9 0.00001 1.81908 182. RY*( 1) H 10 0.00261 0.59324 183. RY*( 2) H 10 0.00019 1.84315 184. RY*( 3) H 10 0.00015 1.84213 185. RY*( 4) H 10 0.00004 2.23079 186. RY*( 1) H 11 0.00166 0.55520 187. RY*( 2) H 11 0.00023 1.81558 188. RY*( 3) H 11 0.00016 1.75985 189. RY*( 4) H 11 0.00004 2.23633 190. RY*( 1) H 12 0.00180 0.53900 191. RY*( 2) H 12 0.00020 1.81343 192. RY*( 3) H 12 0.00015 1.81001 193. RY*( 4) H 12 0.00004 2.20605 194. RY*( 1) C 13 0.00414 0.79154 195. RY*( 2) C 13 0.00284 0.75392 196. RY*( 3) C 13 0.00064 0.90959 197. RY*( 4) C 13 0.00017 1.19877 198. RY*( 5) C 13 0.00012 1.83524 199. RY*( 6) C 13 0.00007 1.78335 200. RY*( 7) C 13 0.00001 1.90189 201. RY*( 8) C 13 0.00001 1.83517 202. RY*( 9) C 13 0.00002 1.83713 203. RY*( 1) H 14 0.00308 0.58389 204. RY*( 2) H 14 0.00020 1.81316 205. RY*( 3) H 14 0.00014 1.83814 206. RY*( 4) H 14 0.00005 2.25115 207. RY*( 1) H 15 0.00177 0.54151 208. RY*( 2) H 15 0.00022 1.79840 209. RY*( 3) H 15 0.00016 1.74222 210. RY*( 4) H 15 0.00004 2.23215 211. RY*( 1) H 16 0.00157 0.53253 212. RY*( 2) H 16 0.00020 1.81370 213. RY*( 3) H 16 0.00014 1.80829 214. RY*( 4) H 16 0.00004 2.18100 215. RY*( 1) H 17 0.00541 0.56296 216. RY*( 2) H 17 0.00021 1.90977 217. RY*( 3) H 17 0.00012 2.05115 218. RY*( 4) H 17 0.00004 2.16314 219. RY*( 1) H 18 0.00352 0.54625 220. RY*( 2) H 18 0.00021 1.85152 221. RY*( 3) H 18 0.00008 2.04518 222. RY*( 4) H 18 0.00004 2.20344 447. BD*( 1) C 1 - C 4 0.08296 0.47002 448. BD*( 1) C 1 - O 7 0.10228 0.46548 451(v),447(g),459(v),452(g) 102(g),458(v),453(v),104(g) 160(g),107(g) 449. BD*( 1) C 1 - O 8 0.01891 0.72601 450. BD*( 2) C 1 - O 8 0.19170 0.12048 449(g),103(g),165(g),458(v) 460(v),108(g) 451. BD*( 1) C 2 - C 3 0.08150 0.46530 452. BD*( 1) C 2 - O 7 0.04215 0.34593 453. BD*( 1) C 2 - C 13 0.01137 0.49188 454. BD*( 1) C 2 - H 18 0.02816 0.55917 455. BD*( 1) C 3 - O 5 0.09482 0.47184 456. BD*( 1) C 3 - O 6 0.02002 0.69887 457. BD*( 2) C 3 - O 6 0.21498 0.09328 121(g),147(g),452(v),454(v) 456(g),126(g),122(g),470(r) 458. BD*( 1) C 4 - O 5 0.04674 0.32992 459. BD*( 1) C 4 - C 9 0.01062 0.50070 460. BD*( 1) C 4 - H 17 0.02863 0.56831 461. BD*( 1) C 9 - H 10 0.00925 0.58076 462. BD*( 1) C 9 - H 11 0.00453 0.57114 463. BD*( 1) C 9 - H 12 0.00621 0.56415 464. BD*( 1) C 13 - H 14 0.00826 0.56444 465. BD*( 1) C 13 - H 15 0.00475 0.56097 466. BD*( 1) C 13 - H 16 0.00600 0.56083 ------------------------------- Total Lewis 74.80506 ( 98.4078%) Valence non-Lewis 1.01383 ( 1.3337%) Rydberg non-Lewis 0.19647 ( 0.2585%) ------------------------------- Total unit 1 76.01537 (100.0000%) Charge unit 1 -0.01537 Molecular unit 2 (C6H10O2) 21. BD ( 1) C 19 - C 20 1.98660 -0.74768 326(v),479(v),469(g),251(v) 471(g),241(r),317(v),477(v) 215(r) 22. BD ( 1) C 19 - O 35 1.99291 -1.01657 242(v),472(v),245(v),476(v) 23. BD ( 1) C 19 - O 36 1.99443 -1.19318 477(v),223(g),467(g),219(r) 122(r) 24. BD ( 2) C 19 - O 36 1.98867 -0.47009 471(v),473(v),470(g),457(r) 460(r),215(r),455(r),454(r) 458(r),139(r) 25. BD ( 1) C 20 - C 22 1.97195 -0.68371 470(v),484(v),469(v),472(g) 227(v),473(g),268(v),467(g) 478(g) 26. BD ( 1) C 20 - H 25 1.97542 -0.58783 468(v),478(v),223(v),469(v) 480(v),471(g) 27. BD ( 1) C 20 - H 29 1.96683 -0.59507 470(v),469(v),480(v),250(v) 28. BD ( 1) C 21 - C 23 1.98764 -0.71394 484(v),268(v),481(g),468(v) 476(g),318(v),317(v) 29. BD ( 1) C 21 - H 27 1.98635 -0.61766 483(v),259(v),477(g) 30. BD ( 1) C 21 - H 30 1.98289 -0.60949 468(v),481(v),483(v) 31. BD ( 1) C 21 - O 35 1.98844 -0.91500 469(v),482(v),228(v),224(v) 32. BD ( 1) C 22 - C 24 1.98456 -0.68681 483(v),472(v),233(v),259(v) 481(g),484(g),480(g),471(g) 479(g) 33. BD ( 1) C 22 - H 26 1.98076 -0.57795 485(v),467(v),473(v) 34. BD ( 1) C 22 - H 31 1.97730 -0.56937 481(v),473(v),232(v),269(v) 472(v) 35. BD ( 1) C 23 - C 24 1.98245 -0.68955 476(v),480(v),250(v),241(v) 477(v),478(g),474(g),482(g) 484(g),483(g) 36. BD ( 1) C 23 - H 28 1.97379 -0.58240 477(v),485(v) 37. BD ( 1) C 23 - H 32 1.97926 -0.58004 478(v),475(v),269(v) 38. BD ( 1) C 24 - H 33 1.97543 -0.56926 471(v),474(v),260(v) 39. BD ( 1) C 24 - H 34 1.97598 -0.56671 479(v),482(v),470(r),259(v) 69. CR ( 1) C 19 1.99926 -10.32108 477(v),233(v),468(g) 70. CR ( 1) C 20 1.99918 -10.18937 224(v),223(v),469(v) 71. CR ( 1) C 21 1.99917 -10.25219 477(g),468(v),261(v) 72. CR ( 1) C 22 1.99928 -10.18069 270(v),235(v) 73. CR ( 1) C 23 1.99926 -10.18110 244(v),270(v) 74. CR ( 1) C 24 1.99926 -10.17093 252(v),262(v),313(v),251(v) 75. CR ( 1) O 35 1.99972 -19.10718 224(v),242(v),226(v) 76. CR ( 1) O 36 1.99974 -18.99874 223(v),467(v) 93. LP ( 1) O 35 1.95860 -0.63010 467(v),469(v),224(v),475(v) 476(v),242(v),474(v),226(v) 241(v) 94. LP ( 2) O 35 1.79748 -0.39296 470(v),474(v),475(v),225(v) 243(v),230(v),482(r) 95. LP ( 1) O 36 1.96787 -0.76243 223(v),467(v),468(v),454(r) 460(r),224(v),457(r),219(r) 215(r),453(r),459(r),122(r) 111(r) 96. LP ( 2) O 36 1.85620 -0.33656 468(v),467(v),224(v),226(v) 460(r),477(r),454(r),457(r) 223. RY*( 1) C 19 0.02013 0.65365 224. RY*( 2) C 19 0.01261 1.27730 225. RY*( 3) C 19 0.00666 1.53392 226. RY*( 4) C 19 0.00361 1.50454 227. RY*( 5) C 19 0.00313 1.02702 228. RY*( 6) C 19 0.00248 1.52222 229. RY*( 7) C 19 0.00107 1.43844 230. RY*( 8) C 19 0.00030 1.34604 231. RY*( 9) C 19 0.00005 1.89070 232. RY*( 1) C 20 0.00337 1.03592 233. RY*( 2) C 20 0.00225 0.81824 234. RY*( 3) C 20 0.00096 1.34719 235. RY*( 4) C 20 0.00046 1.26305 236. RY*( 5) C 20 0.00031 1.48972 237. RY*( 6) C 20 0.00012 1.86044 238. RY*( 7) C 20 0.00009 1.81347 239. RY*( 8) C 20 0.00003 1.72730 240. RY*( 9) C 20 0.00004 1.80658 241. RY*( 1) C 21 0.00396 1.11887 242. RY*( 2) C 21 0.00352 0.79914 243. RY*( 3) C 21 0.00190 1.55656 244. RY*( 4) C 21 0.00115 0.94425 245. RY*( 5) C 21 0.00103 1.65040 246. RY*( 6) C 21 0.00026 1.66573 247. RY*( 7) C 21 0.00024 1.72293 248. RY*( 8) C 21 0.00002 1.66064 249. RY*( 9) C 21 0.00003 1.62825 250. RY*( 1) C 22 0.00508 0.97759 251. RY*( 2) C 22 0.00246 0.85322 252. RY*( 3) C 22 0.00108 0.97156 253. RY*( 4) C 22 0.00072 1.52824 254. RY*( 5) C 22 0.00038 1.62799 255. RY*( 6) C 22 0.00014 1.75026 256. RY*( 7) C 22 0.00005 1.87846 257. RY*( 8) C 22 0.00002 1.70888 258. RY*( 9) C 22 0.00002 1.81492 259. RY*( 1) C 23 0.00454 0.96477 260. RY*( 2) C 23 0.00191 0.85124 261. RY*( 3) C 23 0.00115 0.97254 262. RY*( 4) C 23 0.00086 1.38953 263. RY*( 5) C 23 0.00033 1.64900 264. RY*( 6) C 23 0.00011 1.78550 265. RY*( 7) C 23 0.00008 1.75472 266. RY*( 8) C 23 0.00002 1.90647 267. RY*( 9) C 23 0.00002 1.73702 268. RY*( 1) C 24 0.00454 1.02901 269. RY*( 2) C 24 0.00195 1.02648 270. RY*( 3) C 24 0.00131 0.78528 271. RY*( 4) C 24 0.00055 1.43913 272. RY*( 5) C 24 0.00038 1.70632 273. RY*( 6) C 24 0.00017 1.81623 274. RY*( 7) C 24 0.00006 1.88634 275. RY*( 8) C 24 0.00004 1.81276 276. RY*( 9) C 24 0.00002 1.74061 277. RY*( 1) H 25 0.00242 0.48136 278. RY*( 2) H 25 0.00019 1.81824 279. RY*( 3) H 25 0.00011 1.83867 280. RY*( 4) H 25 0.00004 2.22955 281. RY*( 1) H 26 0.00229 0.49465 282. RY*( 2) H 26 0.00017 1.88234 283. RY*( 3) H 26 0.00015 1.79266 284. RY*( 4) H 26 0.00004 2.22737 285. RY*( 1) H 27 0.00258 0.51461 286. RY*( 2) H 27 0.00022 1.84128 287. RY*( 3) H 27 0.00015 1.82710 288. RY*( 4) H 27 0.00002 2.14678 289. RY*( 1) H 28 0.00225 0.49335 290. RY*( 2) H 28 0.00018 1.87350 291. RY*( 3) H 28 0.00015 1.77844 292. RY*( 4) H 28 0.00004 2.21959 293. RY*( 1) H 29 0.00171 0.53605 294. RY*( 2) H 29 0.00022 1.85743 295. RY*( 3) H 29 0.00018 1.79984 296. RY*( 4) H 29 0.00004 2.21327 297. RY*( 1) H 30 0.00141 0.44389 298. RY*( 2) H 30 0.00019 1.84273 299. RY*( 3) H 30 0.00010 1.80398 300. RY*( 4) H 30 0.00003 2.14229 301. RY*( 1) H 31 0.00275 0.54632 302. RY*( 2) H 31 0.00018 1.88384 303. RY*( 3) H 31 0.00012 1.80258 304. RY*( 4) H 31 0.00004 2.26912 305. RY*( 1) H 32 0.00234 0.49314 306. RY*( 2) H 32 0.00020 1.86044 307. RY*( 3) H 32 0.00012 1.78256 308. RY*( 4) H 32 0.00004 2.23314 309. RY*( 1) H 33 0.00183 0.49594 310. RY*( 2) H 33 0.00020 1.85902 311. RY*( 3) H 33 0.00014 1.81641 312. RY*( 4) H 33 0.00004 2.24940 313. RY*( 1) H 34 0.00515 0.63376 314. RY*( 2) H 34 0.00019 1.87485 315. RY*( 3) H 34 0.00011 1.80805 316. RY*( 4) H 34 0.00006 2.32310 317. RY*( 1) O 35 0.00219 1.41753 318. RY*( 2) O 35 0.00202 1.31802 319. RY*( 3) O 35 0.00129 2.06962 320. RY*( 4) O 35 0.00035 2.23991 321. RY*( 5) O 35 0.00016 2.85059 322. RY*( 6) O 35 0.00009 2.44784 323. RY*( 7) O 35 0.00002 2.89335 324. RY*( 8) O 35 0.00001 2.91469 325. RY*( 9) O 35 0.00001 2.83926 326. RY*( 1) O 36 0.00223 1.30998 327. RY*( 2) O 36 0.00075 1.29852 328. RY*( 3) O 36 0.00035 2.17881 329. RY*( 4) O 36 0.00023 1.23077 330. RY*( 5) O 36 0.00005 3.30755 331. RY*( 6) O 36 0.00001 2.82756 332. RY*( 7) O 36 0.00001 2.97558 333. RY*( 8) O 36 0.00001 2.96907 334. RY*( 9) O 36 0.00001 2.83664 467. BD*( 1) C 19 - C 20 0.06152 0.47148 468. BD*( 1) C 19 - O 35 0.10139 0.44213 471(v),477(g),467(g),224(g) 472(v),322(g),229(g),475(v) 319(g),226(g),473(v) 469. BD*( 1) C 19 - O 36 0.02065 0.69537 470. BD*( 2) C 19 - O 36 0.20881 0.08224 225(g),471(v),327(g),230(g) 473(v),457(r) 471. BD*( 1) C 20 - C 22 0.01610 0.44585 472. BD*( 1) C 20 - H 25 0.00944 0.56293 473. BD*( 1) C 20 - H 29 0.01306 0.52953 474. BD*( 1) C 21 - C 23 0.02333 0.46083 475. BD*( 1) C 21 - H 27 0.02096 0.52954 476. BD*( 1) C 21 - H 30 0.01224 0.56112 477. BD*( 1) C 21 - O 35 0.03003 0.33441 478. BD*( 1) C 22 - C 24 0.01562 0.47495 479. BD*( 1) C 22 - H 26 0.01389 0.54774 480. BD*( 1) C 22 - H 31 0.01161 0.57343 481. BD*( 1) C 23 - C 24 0.01671 0.47387 482. BD*( 1) C 23 - H 28 0.01325 0.53740 483. BD*( 1) C 23 - H 32 0.01271 0.55116 484. BD*( 1) C 24 - H 33 0.01085 0.56213 485. BD*( 1) C 24 - H 34 0.01738 0.57296 ------------------------------- Total Lewis 61.22668 ( 98.7652%) Valence non-Lewis 0.62954 ( 1.0155%) Rydberg non-Lewis 0.13594 ( 0.2193%) ------------------------------- Total unit 2 61.99215 (100.0000%) Charge unit 2 0.00785 Molecular unit 3 (C6H10O2) 40. BD ( 1) C 37 - C 38 1.98648 -0.73731 438(v),498(v),488(g),363(v) 490(g),496(v),353(r),429(v) 122(r) 41. BD ( 1) C 37 - O 53 1.99285 -0.99966 491(v),353(v),495(v),354(v) 357(v) 42. BD ( 1) C 37 - O 54 1.99480 -1.18457 496(v),335(g),486(g) 43. BD ( 2) C 37 - O 54 1.98986 -0.46058 490(v),492(v),489(g),461(r) 44. BD ( 1) C 38 - C 40 1.97410 -0.68180 489(v),503(v),488(v),491(g) 492(g),380(v),339(v),497(g) 486(g) 45. BD ( 1) C 38 - H 43 1.97565 -0.58218 487(v),497(v),335(v),488(v) 499(v) 46. BD ( 1) C 38 - H 47 1.96779 -0.58916 489(v),488(v),499(v),362(v) 497(v),498(v) 47. BD ( 1) C 39 - C 41 1.98742 -0.70472 503(v),380(v),500(g),429(v) 495(g),487(v),502(g) 48. BD ( 1) C 39 - H 45 1.98634 -0.60869 502(v),371(v),496(g),491(r) 49. BD ( 1) C 39 - H 48 1.98231 -0.60037 487(v),500(v),203(r) 50. BD ( 1) C 39 - O 53 1.98846 -0.90735 488(v),501(v),336(v),340(v) 339(v) 51. BD ( 1) C 40 - C 42 1.98514 -0.68622 502(v),491(v),345(v),371(v) 500(g),503(g),490(g),499(g) 498(g) 52. BD ( 1) C 40 - H 44 1.98139 -0.57754 504(v),486(v),492(v) 53. BD ( 1) C 40 - H 49 1.97886 -0.57336 500(v),492(v),344(v),486(v) 491(v),381(v) 54. BD ( 1) C 41 - C 42 1.98207 -0.68189 495(v),499(v),362(v),353(v) 496(v),497(g),493(g),503(g) 501(g),502(g) 55. BD ( 1) C 41 - H 46 1.97310 -0.57346 496(v),504(v) 56. BD ( 1) C 41 - H 50 1.97795 -0.56755 497(v),494(v),381(v) 57. BD ( 1) C 42 - H 51 1.97635 -0.56811 490(v),493(v),372(v) 58. BD ( 1) C 42 - H 52 1.97607 -0.56444 498(v),501(v),489(r),371(v) 77. CR ( 1) C 37 1.99927 -10.30926 496(v),345(v),487(g) 78. CR ( 1) C 38 1.99919 -10.18418 336(v),335(v),488(v),365(v) 79. CR ( 1) C 39 1.99917 -10.24253 496(g),487(v),373(v) 80. CR ( 1) C 40 1.99929 -10.18163 382(v),347(v) 81. CR ( 1) C 41 1.99926 -10.16963 356(v),382(v) 82. CR ( 1) C 42 1.99927 -10.16856 364(v),374(v) 83. CR ( 1) O 53 1.99972 -19.09813 336(v),354(v),338(v) 84. CR ( 1) O 54 1.99975 -18.98240 335(v),486(v) 97. LP ( 1) O 53 1.95573 -0.62016 486(v),488(v),336(v),494(v) 354(v),495(v),493(v),338(v) 457(r),464(r),122(r),203(r) 456(r) 98. LP ( 2) O 53 1.80668 -0.38431 489(v),493(v),494(v),337(v) 355(v),501(r),342(v),457(r) 456(r) 99. LP ( 1) O 54 1.96949 -0.74688 335(v),486(v),487(v),461(r) 450(r),182(r),104(r),449(r) 100. LP ( 2) O 54 1.84912 -0.32080 487(v),486(v),336(v),338(v) 496(r),450(r) 335. RY*( 1) C 37 0.02107 0.64188 336. RY*( 2) C 37 0.01276 1.31090 337. RY*( 3) C 37 0.00640 1.56017 338. RY*( 4) C 37 0.00367 1.50225 339. RY*( 5) C 37 0.00317 1.06660 340. RY*( 6) C 37 0.00232 1.48809 341. RY*( 7) C 37 0.00105 1.44912 342. RY*( 8) C 37 0.00025 1.35970 343. RY*( 9) C 37 0.00005 1.89994 344. RY*( 1) C 38 0.00323 1.00793 345. RY*( 2) C 38 0.00250 0.84056 346. RY*( 3) C 38 0.00094 1.34411 347. RY*( 4) C 38 0.00046 1.30634 348. RY*( 5) C 38 0.00029 1.48479 349. RY*( 6) C 38 0.00012 1.83829 350. RY*( 7) C 38 0.00008 1.81567 351. RY*( 8) C 38 0.00004 2.01264 352. RY*( 9) C 38 0.00002 1.53212 353. RY*( 1) C 39 0.00402 1.11179 354. RY*( 2) C 39 0.00371 0.81721 355. RY*( 3) C 39 0.00194 1.60180 356. RY*( 4) C 39 0.00118 0.95810 357. RY*( 5) C 39 0.00099 1.67542 358. RY*( 6) C 39 0.00029 1.69798 359. RY*( 7) C 39 0.00026 1.77499 360. RY*( 8) C 39 0.00003 1.76207 361. RY*( 9) C 39 0.00003 1.51849 362. RY*( 1) C 40 0.00495 0.97534 363. RY*( 2) C 40 0.00236 0.85976 364. RY*( 3) C 40 0.00107 1.03088 365. RY*( 4) C 40 0.00067 1.48623 366. RY*( 5) C 40 0.00039 1.61445 367. RY*( 6) C 40 0.00014 1.73766 368. RY*( 7) C 40 0.00002 1.62025 369. RY*( 8) C 40 0.00003 1.86327 370. RY*( 9) C 40 0.00001 1.87721 371. RY*( 1) C 41 0.00457 0.98419 372. RY*( 2) C 41 0.00210 0.84370 373. RY*( 3) C 41 0.00123 0.95073 374. RY*( 4) C 41 0.00087 1.41929 375. RY*( 5) C 41 0.00030 1.65939 376. RY*( 6) C 41 0.00011 1.83718 377. RY*( 7) C 41 0.00009 1.82110 378. RY*( 8) C 41 0.00004 1.81051 379. RY*( 9) C 41 0.00002 1.83019 380. RY*( 1) C 42 0.00440 1.05779 381. RY*( 2) C 42 0.00189 1.04132 382. RY*( 3) C 42 0.00120 0.85442 383. RY*( 4) C 42 0.00055 1.50185 384. RY*( 5) C 42 0.00032 1.58982 385. RY*( 6) C 42 0.00017 1.82378 386. RY*( 7) C 42 0.00005 1.92747 387. RY*( 8) C 42 0.00002 1.78842 388. RY*( 9) C 42 0.00003 1.67714 389. RY*( 1) H 43 0.00235 0.48192 390. RY*( 2) H 43 0.00019 1.81839 391. RY*( 3) H 43 0.00011 1.84201 392. RY*( 4) H 43 0.00004 2.23124 393. RY*( 1) H 44 0.00232 0.49432 394. RY*( 2) H 44 0.00018 1.87458 395. RY*( 3) H 44 0.00014 1.78649 396. RY*( 4) H 44 0.00004 2.23258 397. RY*( 1) H 45 0.00272 0.52290 398. RY*( 2) H 45 0.00022 1.85185 399. RY*( 3) H 45 0.00014 1.84941 400. RY*( 4) H 45 0.00002 2.15480 401. RY*( 1) H 46 0.00223 0.50674 402. RY*( 2) H 46 0.00018 1.89406 403. RY*( 3) H 46 0.00015 1.78527 404. RY*( 4) H 46 0.00004 2.22366 405. RY*( 1) H 47 0.00165 0.53683 406. RY*( 2) H 47 0.00021 1.87166 407. RY*( 3) H 47 0.00018 1.80050 408. RY*( 4) H 47 0.00004 2.21721 409. RY*( 1) H 48 0.00160 0.48207 410. RY*( 2) H 48 0.00020 1.85934 411. RY*( 3) H 48 0.00011 1.84872 412. RY*( 4) H 48 0.00003 2.13812 413. RY*( 1) H 49 0.00199 0.50131 414. RY*( 2) H 49 0.00019 1.85060 415. RY*( 3) H 49 0.00013 1.79737 416. RY*( 4) H 49 0.00004 2.23559 417. RY*( 1) H 50 0.00293 0.55427 418. RY*( 2) H 50 0.00019 1.90307 419. RY*( 3) H 50 0.00011 1.79489 420. RY*( 4) H 50 0.00004 2.26919 421. RY*( 1) H 51 0.00183 0.49574 422. RY*( 2) H 51 0.00020 1.85142 423. RY*( 3) H 51 0.00014 1.81812 424. RY*( 4) H 51 0.00004 2.24699 425. RY*( 1) H 52 0.00397 0.59276 426. RY*( 2) H 52 0.00019 1.87170 427. RY*( 3) H 52 0.00011 1.79924 428. RY*( 4) H 52 0.00005 2.30399 429. RY*( 1) O 53 0.00225 1.46637 430. RY*( 2) O 53 0.00203 1.37226 431. RY*( 3) O 53 0.00139 2.06239 432. RY*( 4) O 53 0.00035 2.25843 433. RY*( 5) O 53 0.00016 2.86622 434. RY*( 6) O 53 0.00009 2.44347 435. RY*( 7) O 53 0.00003 3.02897 436. RY*( 8) O 53 0.00001 2.78886 437. RY*( 9) O 53 0.00001 2.85949 438. RY*( 1) O 54 0.00232 1.32872 439. RY*( 2) O 54 0.00077 1.27282 440. RY*( 3) O 54 0.00035 2.16119 441. RY*( 4) O 54 0.00023 1.22104 442. RY*( 5) O 54 0.00005 3.31982 443. RY*( 6) O 54 0.00001 2.83914 444. RY*( 7) O 54 0.00000 2.93637 445. RY*( 8) O 54 0.00001 2.90456 446. RY*( 9) O 54 0.00001 3.01899 486. BD*( 1) C 37 - C 38 0.06392 0.47638 487. BD*( 1) C 37 - O 53 0.10692 0.44383 490(v),496(g),486(g),336(g) 491(v),341(g),434(g),431(g) 494(v),338(g),492(v),203(r) 464(r) 488. BD*( 1) C 37 - O 54 0.02062 0.71504 489. BD*( 2) C 37 - O 54 0.19570 0.10056 337(g),439(g),490(v),342(g) 492(v) 490. BD*( 1) C 38 - C 40 0.01626 0.44774 491. BD*( 1) C 38 - H 43 0.00918 0.56843 492. BD*( 1) C 38 - H 47 0.01240 0.53595 493. BD*( 1) C 39 - C 41 0.02279 0.47287 494. BD*( 1) C 39 - H 45 0.02176 0.53613 495. BD*( 1) C 39 - H 48 0.01261 0.57035 496. BD*( 1) C 39 - O 53 0.03065 0.34580 497. BD*( 1) C 40 - C 42 0.01558 0.47555 498. BD*( 1) C 40 - H 44 0.01377 0.54810 499. BD*( 1) C 40 - H 49 0.01086 0.55903 500. BD*( 1) C 41 - C 42 0.01658 0.47932 501. BD*( 1) C 41 - H 46 0.01345 0.54394 502. BD*( 1) C 41 - H 50 0.01345 0.57580 503. BD*( 1) C 42 - H 51 0.01098 0.56316 504. BD*( 1) C 42 - H 52 0.01633 0.56901 ------------------------------- Total Lewis 61.23292 ( 98.7747%) Valence non-Lewis 0.62378 ( 1.0062%) Rydberg non-Lewis 0.13578 ( 0.2190%) ------------------------------- Total unit 3 61.99248 (100.0000%) Charge unit 3 0.00752 Leave Link 607 at Wed Nov 27 21:56:25 2024, MaxMem= 104857600 cpu: 43.2 elap: 2.7 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from NBOs localized on atoms: 6 to NBOs localized on atoms: 20 29 (NBOs in common to the two groups of atoms left out) Zero delocalization from NBOs localized on atoms: 20 29 to NBOs localized on atoms: 6 (NBOs in common to the two groups of atoms left out) Deletion of the NBO Fock matrix elements between orbitals: 64 87 88 and orbitals: 232 233 234 235 236 237 238 239 240 293 294 295 296 473 Deletion of the NBO Fock matrix elements between orbitals: 27 70 and orbitals: 146 147 148 149 150 151 152 153 154 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98380 1.98380 0.00000 2. BD ( 1) C 1 O 7 1.99199 1.99199 -0.00000 3. BD ( 1) C 1 O 8 1.99439 1.99439 0.00000 4. BD ( 2) C 1 O 8 1.98961 1.98961 -0.00000 5. BD ( 1) C 2 C 3 1.98301 1.98301 0.00000 6. BD ( 1) C 2 O 7 1.98212 1.98212 -0.00000 7. BD ( 1) C 2 C 13 1.97859 1.97859 -0.00000 8. BD ( 1) C 2 H 18 1.95883 1.95883 -0.00000 9. BD ( 1) C 3 O 5 1.99240 1.99240 0.00000 10. BD ( 1) C 3 O 6 1.99407 1.99407 0.00000 11. BD ( 2) C 3 O 6 1.98921 1.98921 -0.00000 12. BD ( 1) C 4 O 5 1.98115 1.98115 0.00000 13. BD ( 1) C 4 C 9 1.97920 1.97920 0.00000 14. BD ( 1) C 4 H 17 1.96059 1.96059 -0.00000 15. BD ( 1) C 9 H 10 1.98667 1.98667 -0.00000 16. BD ( 1) C 9 H 11 1.97842 1.97842 0.00000 17. BD ( 1) C 9 H 12 1.98531 1.98531 0.00000 18. BD ( 1) C 13 H 14 1.98692 1.98692 -0.00000 19. BD ( 1) C 13 H 15 1.98094 1.98094 -0.00000 20. BD ( 1) C 13 H 16 1.98523 1.98523 -0.00000 21. BD ( 1) C 19 C 20 1.98660 1.98659 -0.00000 22. BD ( 1) C 19 O 35 1.99291 1.99291 -0.00000 23. BD ( 1) C 19 O 36 1.99443 1.99443 -0.00000 24. BD ( 2) C 19 O 36 1.98867 1.98867 0.00000 25. BD ( 1) C 20 C 22 1.97195 1.97195 0.00000 26. BD ( 1) C 20 H 25 1.97542 1.97542 -0.00000 27. BD ( 1) C 20 H 29 1.96683 1.96683 -0.00000 28. BD ( 1) C 21 C 23 1.98764 1.98764 -0.00000 29. BD ( 1) C 21 H 27 1.98635 1.98635 0.00000 30. BD ( 1) C 21 H 30 1.98289 1.98289 -0.00000 31. BD ( 1) C 21 O 35 1.98844 1.98844 -0.00000 32. BD ( 1) C 22 C 24 1.98456 1.98456 0.00000 33. BD ( 1) C 22 H 26 1.98076 1.98076 -0.00000 34. BD ( 1) C 22 H 31 1.97730 1.97730 -0.00000 35. BD ( 1) C 23 C 24 1.98245 1.98245 0.00000 36. BD ( 1) C 23 H 28 1.97379 1.97379 -0.00000 37. BD ( 1) C 23 H 32 1.97926 1.97926 -0.00000 38. BD ( 1) C 24 H 33 1.97543 1.97543 -0.00000 39. BD ( 1) C 24 H 34 1.97598 1.97598 0.00000 40. BD ( 1) C 37 C 38 1.98648 1.98648 0.00000 41. BD ( 1) C 37 O 53 1.99285 1.99285 -0.00000 42. BD ( 1) C 37 O 54 1.99480 1.99480 0.00000 43. BD ( 2) C 37 O 54 1.98986 1.98986 -0.00000 44. BD ( 1) C 38 C 40 1.97410 1.97410 0.00000 45. BD ( 1) C 38 H 43 1.97565 1.97565 -0.00000 46. BD ( 1) C 38 H 47 1.96779 1.96779 -0.00000 47. BD ( 1) C 39 C 41 1.98742 1.98742 -0.00000 48. BD ( 1) C 39 H 45 1.98634 1.98634 0.00000 49. BD ( 1) C 39 H 48 1.98231 1.98231 0.00000 50. BD ( 1) C 39 O 53 1.98846 1.98846 0.00000 51. BD ( 1) C 40 C 42 1.98514 1.98514 0.00000 52. BD ( 1) C 40 H 44 1.98139 1.98139 0.00000 53. BD ( 1) C 40 H 49 1.97886 1.97886 0.00000 54. BD ( 1) C 41 C 42 1.98207 1.98207 0.00000 55. BD ( 1) C 41 H 46 1.97310 1.97310 0.00000 56. BD ( 1) C 41 H 50 1.97795 1.97795 -0.00000 57. BD ( 1) C 42 H 51 1.97635 1.97635 0.00000 58. BD ( 1) C 42 H 52 1.97607 1.97607 0.00000 59. CR ( 1) C 1 1.99923 1.99923 0.00000 60. CR ( 1) C 2 1.99896 1.99896 0.00000 61. CR ( 1) C 3 1.99924 1.99924 0.00000 62. CR ( 1) C 4 1.99897 1.99897 -0.00000 63. CR ( 1) O 5 1.99970 1.99970 0.00000 64. CR ( 1) O 6 1.99975 1.99975 0.00000 65. CR ( 1) O 7 1.99971 1.99971 0.00000 66. CR ( 1) O 8 1.99977 1.99977 0.00000 67. CR ( 1) C 9 1.99933 1.99933 -0.00000 68. CR ( 1) C 13 1.99934 1.99934 -0.00000 69. CR ( 1) C 19 1.99926 1.99926 0.00000 70. CR ( 1) C 20 1.99918 1.99918 0.00000 71. CR ( 1) C 21 1.99917 1.99917 0.00000 72. CR ( 1) C 22 1.99928 1.99928 -0.00000 73. CR ( 1) C 23 1.99926 1.99926 -0.00000 74. CR ( 1) C 24 1.99926 1.99926 0.00000 75. CR ( 1) O 35 1.99972 1.99972 -0.00000 76. CR ( 1) O 36 1.99974 1.99974 -0.00000 77. CR ( 1) C 37 1.99927 1.99927 -0.00000 78. CR ( 1) C 38 1.99919 1.99919 -0.00000 79. CR ( 1) C 39 1.99917 1.99917 -0.00000 80. CR ( 1) C 40 1.99929 1.99929 -0.00000 81. CR ( 1) C 41 1.99926 1.99926 -0.00000 82. CR ( 1) C 42 1.99927 1.99927 -0.00000 83. CR ( 1) O 53 1.99972 1.99972 0.00000 84. CR ( 1) O 54 1.99975 1.99975 -0.00000 85. LP ( 1) O 5 1.95364 1.95364 0.00000 86. LP ( 2) O 5 1.79363 1.79363 -0.00000 87. LP ( 1) O 6 1.97095 1.97098 0.00002 88. LP ( 2) O 6 1.84993 1.84993 -0.00000 89. LP ( 1) O 7 1.95650 1.95650 0.00000 90. LP ( 2) O 7 1.80872 1.80872 0.00000 91. LP ( 1) O 8 1.97578 1.97578 -0.00000 92. LP ( 2) O 8 1.83942 1.83942 0.00000 93. LP ( 1) O 35 1.95860 1.95860 -0.00000 94. LP ( 2) O 35 1.79748 1.79748 -0.00000 95. LP ( 1) O 36 1.96787 1.96787 -0.00000 96. LP ( 2) O 36 1.85620 1.85620 -0.00000 97. LP ( 1) O 53 1.95573 1.95573 -0.00000 98. LP ( 2) O 53 1.80668 1.80668 -0.00000 99. LP ( 1) O 54 1.96949 1.96949 0.00000 100. LP ( 2) O 54 1.84912 1.84912 -0.00000 101. RY*( 1) C 1 0.02048 0.02048 0.00000 102. RY*( 2) C 1 0.01187 0.01187 -0.00000 103. RY*( 3) C 1 0.00659 0.00659 0.00000 104. RY*( 4) C 1 0.00397 0.00397 -0.00000 105. RY*( 5) C 1 0.00373 0.00373 -0.00000 106. RY*( 6) C 1 0.00255 0.00255 -0.00000 107. RY*( 7) C 1 0.00084 0.00084 0.00000 108. RY*( 8) C 1 0.00033 0.00033 -0.00000 109. RY*( 9) C 1 0.00005 0.00005 0.00000 110. RY*( 1) C 2 0.00444 0.00444 0.00000 111. RY*( 2) C 2 0.00286 0.00286 0.00000 112. RY*( 3) C 2 0.00224 0.00224 -0.00000 113. RY*( 4) C 2 0.00182 0.00182 -0.00000 114. RY*( 5) C 2 0.00120 0.00120 0.00000 115. RY*( 6) C 2 0.00082 0.00082 0.00000 116. RY*( 7) C 2 0.00061 0.00061 0.00000 117. RY*( 8) C 2 0.00021 0.00021 -0.00000 118. RY*( 9) C 2 0.00016 0.00016 -0.00000 119. RY*( 1) C 3 0.02166 0.02165 -0.00001 120. RY*( 2) C 3 0.01246 0.01246 -0.00000 121. RY*( 3) C 3 0.00695 0.00695 -0.00000 122. RY*( 4) C 3 0.00502 0.00502 0.00000 123. RY*( 5) C 3 0.00380 0.00380 -0.00000 124. RY*( 6) C 3 0.00291 0.00291 -0.00000 125. RY*( 7) C 3 0.00117 0.00117 0.00000 126. RY*( 8) C 3 0.00058 0.00058 0.00000 127. RY*( 9) C 3 0.00008 0.00008 0.00000 128. RY*( 1) C 4 0.00457 0.00457 -0.00000 129. RY*( 2) C 4 0.00282 0.00282 -0.00000 130. RY*( 3) C 4 0.00218 0.00218 0.00000 131. RY*( 4) C 4 0.00186 0.00186 0.00000 132. RY*( 5) C 4 0.00112 0.00112 0.00000 133. RY*( 6) C 4 0.00088 0.00088 0.00000 134. RY*( 7) C 4 0.00064 0.00064 0.00000 135. RY*( 8) C 4 0.00024 0.00024 -0.00000 136. RY*( 9) C 4 0.00019 0.00019 0.00000 137. RY*( 1) O 5 0.00281 0.00281 0.00000 138. RY*( 2) O 5 0.00265 0.00265 0.00000 139. RY*( 3) O 5 0.00122 0.00122 0.00000 140. RY*( 4) O 5 0.00066 0.00066 -0.00000 141. RY*( 5) O 5 0.00016 0.00016 -0.00000 142. RY*( 6) O 5 0.00006 0.00006 -0.00000 143. RY*( 7) O 5 0.00004 0.00004 0.00000 144. RY*( 8) O 5 0.00002 0.00002 -0.00000 145. RY*( 9) O 5 0.00001 0.00001 0.00000 146. RY*( 1) O 6 0.00193 0.00193 -0.00000 147. RY*( 2) O 6 0.00076 0.00076 0.00000 148. RY*( 3) O 6 0.00046 0.00046 -0.00000 149. RY*( 4) O 6 0.00016 0.00016 0.00000 150. RY*( 5) O 6 0.00004 0.00004 -0.00000 151. RY*( 6) O 6 0.00001 0.00001 -0.00000 152. RY*( 7) O 6 0.00001 0.00001 -0.00000 153. RY*( 8) O 6 0.00001 0.00001 -0.00000 154. RY*( 9) O 6 0.00001 0.00001 0.00000 155. RY*( 1) O 7 0.00285 0.00285 0.00000 156. RY*( 2) O 7 0.00267 0.00267 -0.00000 157. RY*( 3) O 7 0.00123 0.00123 -0.00000 158. RY*( 4) O 7 0.00064 0.00064 0.00000 159. RY*( 5) O 7 0.00016 0.00016 -0.00000 160. RY*( 6) O 7 0.00005 0.00005 0.00000 161. RY*( 7) O 7 0.00004 0.00004 0.00000 162. RY*( 8) O 7 0.00001 0.00001 -0.00000 163. RY*( 9) O 7 0.00001 0.00001 0.00000 164. RY*( 1) O 8 0.00197 0.00197 -0.00000 165. RY*( 2) O 8 0.00061 0.00061 -0.00000 166. RY*( 3) O 8 0.00041 0.00041 0.00000 167. RY*( 4) O 8 0.00014 0.00014 0.00000 168. RY*( 5) O 8 0.00004 0.00004 0.00000 169. RY*( 6) O 8 0.00000 0.00000 -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 0.00001 0.00001 0.00000 173. RY*( 1) C 9 0.00429 0.00429 0.00000 174. RY*( 2) C 9 0.00282 0.00282 0.00000 175. RY*( 3) C 9 0.00066 0.00066 -0.00000 176. RY*( 4) C 9 0.00016 0.00016 -0.00000 177. RY*( 5) C 9 0.00011 0.00011 -0.00000 178. RY*( 6) C 9 0.00008 0.00008 -0.00000 179. RY*( 7) C 9 0.00002 0.00002 -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 0.00261 0.00261 -0.00000 183. RY*( 2) H 10 0.00019 0.00019 0.00000 184. RY*( 3) H 10 0.00015 0.00015 -0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00166 0.00166 0.00000 187. RY*( 2) H 11 0.00023 0.00023 -0.00000 188. RY*( 3) H 11 0.00016 0.00016 0.00000 189. RY*( 4) H 11 0.00004 0.00004 0.00000 190. RY*( 1) H 12 0.00180 0.00180 -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 0.00414 0.00414 0.00000 195. RY*( 2) C 13 0.00284 0.00284 0.00000 196. RY*( 3) C 13 0.00064 0.00064 -0.00000 197. RY*( 4) C 13 0.00017 0.00017 0.00000 198. RY*( 5) C 13 0.00012 0.00012 0.00000 199. RY*( 6) C 13 0.00007 0.00007 0.00000 200. RY*( 7) C 13 0.00001 0.00001 -0.00000 201. RY*( 8) C 13 0.00001 0.00001 -0.00000 202. RY*( 9) C 13 0.00002 0.00002 0.00000 203. RY*( 1) H 14 0.00308 0.00308 -0.00000 204. RY*( 2) H 14 0.00020 0.00020 0.00000 205. RY*( 3) H 14 0.00014 0.00014 0.00000 206. RY*( 4) H 14 0.00005 0.00005 0.00000 207. RY*( 1) H 15 0.00177 0.00177 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 0.00157 0.00157 0.00000 212. RY*( 2) H 16 0.00020 0.00020 0.00000 213. RY*( 3) H 16 0.00014 0.00014 0.00000 214. RY*( 4) H 16 0.00004 0.00004 0.00000 215. RY*( 1) H 17 0.00541 0.00541 0.00000 216. RY*( 2) H 17 0.00021 0.00021 0.00000 217. RY*( 3) H 17 0.00012 0.00012 -0.00000 218. RY*( 4) H 17 0.00004 0.00004 0.00000 219. RY*( 1) H 18 0.00352 0.00352 0.00000 220. RY*( 2) H 18 0.00021 0.00021 -0.00000 221. RY*( 3) H 18 0.00008 0.00008 -0.00000 222. RY*( 4) H 18 0.00004 0.00004 -0.00000 223. RY*( 1) C 19 0.02013 0.02013 0.00000 224. RY*( 2) C 19 0.01261 0.01261 -0.00000 225. RY*( 3) C 19 0.00666 0.00666 -0.00000 226. RY*( 4) C 19 0.00361 0.00361 -0.00000 227. RY*( 5) C 19 0.00313 0.00313 -0.00000 228. RY*( 6) C 19 0.00248 0.00248 -0.00000 229. RY*( 7) C 19 0.00107 0.00107 0.00000 230. RY*( 8) C 19 0.00030 0.00029 -0.00000 231. RY*( 9) C 19 0.00005 0.00005 0.00000 232. RY*( 1) C 20 0.00337 0.00336 -0.00001 233. RY*( 2) C 20 0.00225 0.00225 0.00000 234. RY*( 3) C 20 0.00096 0.00096 -0.00000 235. RY*( 4) C 20 0.00046 0.00046 -0.00000 236. RY*( 5) C 20 0.00031 0.00031 -0.00000 237. RY*( 6) C 20 0.00012 0.00012 -0.00000 238. RY*( 7) C 20 0.00009 0.00009 0.00000 239. RY*( 8) C 20 0.00003 0.00003 0.00000 240. RY*( 9) C 20 0.00004 0.00004 0.00000 241. RY*( 1) C 21 0.00396 0.00396 0.00000 242. RY*( 2) C 21 0.00352 0.00352 0.00000 243. RY*( 3) C 21 0.00190 0.00190 -0.00000 244. RY*( 4) C 21 0.00115 0.00115 0.00000 245. RY*( 5) C 21 0.00103 0.00103 -0.00000 246. RY*( 6) C 21 0.00026 0.00026 0.00000 247. RY*( 7) C 21 0.00024 0.00024 0.00000 248. RY*( 8) C 21 0.00002 0.00002 -0.00000 249. RY*( 9) C 21 0.00003 0.00003 -0.00000 250. RY*( 1) C 22 0.00508 0.00508 -0.00000 251. RY*( 2) C 22 0.00246 0.00246 -0.00000 252. RY*( 3) C 22 0.00108 0.00108 -0.00000 253. RY*( 4) C 22 0.00072 0.00072 -0.00000 254. RY*( 5) C 22 0.00038 0.00038 0.00000 255. RY*( 6) C 22 0.00014 0.00014 -0.00000 256. RY*( 7) C 22 0.00005 0.00005 -0.00000 257. RY*( 8) C 22 0.00002 0.00002 -0.00000 258. RY*( 9) C 22 0.00002 0.00002 0.00000 259. RY*( 1) C 23 0.00454 0.00454 0.00000 260. RY*( 2) C 23 0.00191 0.00191 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 0.00033 0.00033 0.00000 264. RY*( 6) C 23 0.00011 0.00011 -0.00000 265. RY*( 7) C 23 0.00008 0.00008 0.00000 266. RY*( 8) C 23 0.00002 0.00002 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 0.00000 268. RY*( 1) C 24 0.00454 0.00454 -0.00000 269. RY*( 2) C 24 0.00195 0.00195 -0.00000 270. RY*( 3) C 24 0.00131 0.00131 0.00000 271. RY*( 4) C 24 0.00055 0.00055 0.00000 272. RY*( 5) C 24 0.00038 0.00038 0.00000 273. RY*( 6) C 24 0.00017 0.00017 0.00000 274. RY*( 7) C 24 0.00006 0.00006 0.00000 275. RY*( 8) C 24 0.00004 0.00004 -0.00000 276. RY*( 9) C 24 0.00002 0.00002 -0.00000 277. RY*( 1) H 25 0.00242 0.00242 -0.00000 278. RY*( 2) H 25 0.00019 0.00019 -0.00000 279. RY*( 3) H 25 0.00011 0.00011 0.00000 280. RY*( 4) H 25 0.00004 0.00004 0.00000 281. RY*( 1) H 26 0.00229 0.00229 -0.00000 282. RY*( 2) H 26 0.00017 0.00017 0.00000 283. RY*( 3) H 26 0.00015 0.00015 0.00000 284. RY*( 4) H 26 0.00004 0.00004 0.00000 285. RY*( 1) H 27 0.00258 0.00258 0.00000 286. RY*( 2) H 27 0.00022 0.00022 0.00000 287. RY*( 3) H 27 0.00015 0.00015 -0.00000 288. RY*( 4) H 27 0.00002 0.00002 0.00000 289. RY*( 1) H 28 0.00225 0.00225 0.00000 290. RY*( 2) H 28 0.00018 0.00018 0.00000 291. RY*( 3) H 28 0.00015 0.00015 -0.00000 292. RY*( 4) H 28 0.00004 0.00004 0.00000 293. RY*( 1) H 29 0.00171 0.00171 0.00000 294. RY*( 2) H 29 0.00022 0.00022 -0.00000 295. RY*( 3) H 29 0.00018 0.00018 -0.00000 296. RY*( 4) H 29 0.00004 0.00004 0.00000 297. RY*( 1) H 30 0.00141 0.00141 0.00000 298. RY*( 2) H 30 0.00019 0.00019 -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 0.00275 0.00276 0.00000 302. RY*( 2) H 31 0.00018 0.00018 -0.00000 303. RY*( 3) H 31 0.00012 0.00012 -0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00234 0.00234 0.00000 306. RY*( 2) H 32 0.00020 0.00020 -0.00000 307. RY*( 3) H 32 0.00012 0.00012 0.00000 308. RY*( 4) H 32 0.00004 0.00004 -0.00000 309. RY*( 1) H 33 0.00183 0.00184 0.00000 310. RY*( 2) H 33 0.00020 0.00020 -0.00000 311. RY*( 3) H 33 0.00014 0.00014 -0.00000 312. RY*( 4) H 33 0.00004 0.00004 0.00000 313. RY*( 1) H 34 0.00515 0.00515 -0.00000 314. RY*( 2) H 34 0.00019 0.00019 0.00000 315. RY*( 3) H 34 0.00011 0.00011 -0.00000 316. RY*( 4) H 34 0.00006 0.00006 0.00000 317. RY*( 1) O 35 0.00219 0.00219 0.00000 318. RY*( 2) O 35 0.00202 0.00202 -0.00000 319. RY*( 3) O 35 0.00129 0.00129 -0.00000 320. RY*( 4) O 35 0.00035 0.00035 -0.00000 321. RY*( 5) O 35 0.00016 0.00016 0.00000 322. RY*( 6) O 35 0.00009 0.00009 0.00000 323. RY*( 7) O 35 0.00002 0.00002 -0.00000 324. RY*( 8) O 35 0.00001 0.00001 0.00000 325. RY*( 9) O 35 0.00001 0.00001 -0.00000 326. RY*( 1) O 36 0.00223 0.00223 -0.00000 327. RY*( 2) O 36 0.00075 0.00075 -0.00000 328. RY*( 3) O 36 0.00035 0.00035 -0.00000 329. RY*( 4) O 36 0.00023 0.00023 -0.00000 330. RY*( 5) O 36 0.00005 0.00005 -0.00000 331. RY*( 6) O 36 0.00001 0.00001 -0.00000 332. RY*( 7) O 36 0.00001 0.00001 -0.00000 333. RY*( 8) O 36 0.00001 0.00001 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 0.00000 335. RY*( 1) C 37 0.02107 0.02107 0.00000 336. RY*( 2) C 37 0.01276 0.01276 0.00000 337. RY*( 3) C 37 0.00640 0.00640 0.00000 338. RY*( 4) C 37 0.00367 0.00367 -0.00000 339. RY*( 5) C 37 0.00317 0.00317 -0.00000 340. RY*( 6) C 37 0.00232 0.00232 0.00000 341. RY*( 7) C 37 0.00105 0.00105 0.00000 342. RY*( 8) C 37 0.00025 0.00025 -0.00000 343. RY*( 9) C 37 0.00005 0.00005 -0.00000 344. RY*( 1) C 38 0.00323 0.00323 0.00000 345. RY*( 2) C 38 0.00250 0.00250 0.00000 346. RY*( 3) C 38 0.00094 0.00094 0.00000 347. RY*( 4) C 38 0.00046 0.00046 0.00000 348. RY*( 5) C 38 0.00029 0.00029 -0.00000 349. RY*( 6) C 38 0.00012 0.00012 0.00000 350. RY*( 7) C 38 0.00008 0.00008 0.00000 351. RY*( 8) C 38 0.00004 0.00004 0.00000 352. RY*( 9) C 38 0.00002 0.00002 -0.00000 353. RY*( 1) C 39 0.00402 0.00402 0.00000 354. RY*( 2) C 39 0.00371 0.00371 0.00000 355. RY*( 3) C 39 0.00194 0.00194 -0.00000 356. RY*( 4) C 39 0.00118 0.00118 0.00000 357. RY*( 5) C 39 0.00099 0.00099 0.00000 358. RY*( 6) C 39 0.00029 0.00029 -0.00000 359. RY*( 7) C 39 0.00026 0.00026 0.00000 360. RY*( 8) C 39 0.00003 0.00003 -0.00000 361. RY*( 9) C 39 0.00003 0.00003 0.00000 362. RY*( 1) C 40 0.00495 0.00495 0.00000 363. RY*( 2) C 40 0.00236 0.00236 -0.00000 364. RY*( 3) C 40 0.00107 0.00107 0.00000 365. RY*( 4) C 40 0.00067 0.00067 -0.00000 366. RY*( 5) C 40 0.00039 0.00039 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 -0.00000 368. RY*( 7) C 40 0.00002 0.00002 -0.00000 369. RY*( 8) C 40 0.00003 0.00003 0.00000 370. RY*( 9) C 40 0.00001 0.00001 0.00000 371. RY*( 1) C 41 0.00457 0.00457 0.00000 372. RY*( 2) C 41 0.00210 0.00210 -0.00000 373. RY*( 3) C 41 0.00123 0.00123 0.00000 374. RY*( 4) C 41 0.00087 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 0.00009 0.00009 0.00000 378. RY*( 8) C 41 0.00004 0.00004 -0.00000 379. RY*( 9) C 41 0.00002 0.00002 -0.00000 380. RY*( 1) C 42 0.00440 0.00440 -0.00000 381. RY*( 2) C 42 0.00189 0.00189 -0.00000 382. RY*( 3) C 42 0.00120 0.00120 0.00000 383. RY*( 4) C 42 0.00055 0.00055 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 0.00003 0.00003 -0.00000 389. RY*( 1) H 43 0.00235 0.00235 0.00000 390. RY*( 2) H 43 0.00019 0.00019 0.00000 391. RY*( 3) H 43 0.00011 0.00011 0.00000 392. RY*( 4) H 43 0.00004 0.00004 0.00000 393. RY*( 1) H 44 0.00232 0.00232 0.00000 394. RY*( 2) H 44 0.00018 0.00018 -0.00000 395. RY*( 3) H 44 0.00014 0.00014 0.00000 396. RY*( 4) H 44 0.00004 0.00004 0.00000 397. RY*( 1) H 45 0.00272 0.00272 0.00000 398. RY*( 2) H 45 0.00022 0.00022 -0.00000 399. RY*( 3) H 45 0.00014 0.00014 -0.00000 400. RY*( 4) H 45 0.00002 0.00002 -0.00000 401. RY*( 1) H 46 0.00223 0.00223 -0.00000 402. RY*( 2) H 46 0.00018 0.00018 -0.00000 403. RY*( 3) H 46 0.00015 0.00015 0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00165 0.00165 0.00000 406. RY*( 2) H 47 0.00021 0.00021 0.00000 407. RY*( 3) H 47 0.00018 0.00018 -0.00000 408. RY*( 4) H 47 0.00004 0.00004 0.00000 409. RY*( 1) H 48 0.00160 0.00160 0.00000 410. RY*( 2) H 48 0.00020 0.00020 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 0.00199 0.00199 0.00000 414. RY*( 2) H 49 0.00019 0.00019 0.00000 415. RY*( 3) H 49 0.00013 0.00013 -0.00000 416. RY*( 4) H 49 0.00004 0.00004 0.00000 417. RY*( 1) H 50 0.00293 0.00293 0.00000 418. RY*( 2) H 50 0.00019 0.00019 -0.00000 419. RY*( 3) H 50 0.00011 0.00011 0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00183 0.00183 -0.00000 422. RY*( 2) H 51 0.00020 0.00020 -0.00000 423. RY*( 3) H 51 0.00014 0.00014 0.00000 424. RY*( 4) H 51 0.00004 0.00004 0.00000 425. RY*( 1) H 52 0.00397 0.00397 0.00000 426. RY*( 2) H 52 0.00019 0.00019 -0.00000 427. RY*( 3) H 52 0.00011 0.00011 -0.00000 428. RY*( 4) H 52 0.00005 0.00005 0.00000 429. RY*( 1) O 53 0.00225 0.00225 0.00000 430. RY*( 2) O 53 0.00203 0.00203 0.00000 431. RY*( 3) O 53 0.00139 0.00139 -0.00000 432. RY*( 4) O 53 0.00035 0.00035 -0.00000 433. RY*( 5) O 53 0.00016 0.00016 0.00000 434. RY*( 6) O 53 0.00009 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 0.00232 0.00232 0.00000 439. RY*( 2) O 54 0.00077 0.00077 0.00000 440. RY*( 3) O 54 0.00035 0.00035 0.00000 441. RY*( 4) O 54 0.00023 0.00023 -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 0.00000 0.00000 -0.00000 445. RY*( 8) O 54 0.00001 0.00001 -0.00000 446. RY*( 9) O 54 0.00001 0.00001 -0.00000 447. BD*( 1) C 1 C 4 0.08296 0.08296 -0.00000 448. BD*( 1) C 1 O 7 0.10228 0.10228 0.00000 449. BD*( 1) C 1 O 8 0.01891 0.01891 0.00000 450. BD*( 2) C 1 O 8 0.19170 0.19170 0.00000 451. BD*( 1) C 2 C 3 0.08150 0.08150 0.00000 452. BD*( 1) C 2 O 7 0.04215 0.04215 0.00000 453. BD*( 1) C 2 C 13 0.01137 0.01137 0.00000 454. BD*( 1) C 2 H 18 0.02816 0.02816 0.00000 455. BD*( 1) C 3 O 5 0.09482 0.09482 0.00000 456. BD*( 1) C 3 O 6 0.02002 0.02002 -0.00000 457. BD*( 2) C 3 O 6 0.21498 0.21498 -0.00000 458. BD*( 1) C 4 O 5 0.04674 0.04674 -0.00000 459. BD*( 1) C 4 C 9 0.01062 0.01062 0.00000 460. BD*( 1) C 4 H 17 0.02863 0.02863 0.00000 461. BD*( 1) C 9 H 10 0.00925 0.00925 -0.00000 462. BD*( 1) C 9 H 11 0.00453 0.00453 -0.00000 463. BD*( 1) C 9 H 12 0.00621 0.00621 -0.00000 464. BD*( 1) C 13 H 14 0.00826 0.00826 -0.00000 465. BD*( 1) C 13 H 15 0.00475 0.00475 -0.00000 466. BD*( 1) C 13 H 16 0.00600 0.00600 -0.00000 467. BD*( 1) C 19 C 20 0.06152 0.06152 -0.00000 468. BD*( 1) C 19 O 35 0.10139 0.10139 -0.00000 469. BD*( 1) C 19 O 36 0.02065 0.02065 -0.00000 470. BD*( 2) C 19 O 36 0.20881 0.20880 -0.00000 471. BD*( 1) C 20 C 22 0.01610 0.01610 -0.00000 472. BD*( 1) C 20 H 25 0.00944 0.00944 -0.00000 473. BD*( 1) C 20 H 29 0.01306 0.01306 -0.00000 474. BD*( 1) C 21 C 23 0.02333 0.02333 -0.00000 475. BD*( 1) C 21 H 27 0.02096 0.02096 0.00000 476. BD*( 1) C 21 H 30 0.01224 0.01224 0.00000 477. BD*( 1) C 21 O 35 0.03003 0.03003 0.00000 478. BD*( 1) C 22 C 24 0.01562 0.01562 0.00000 479. BD*( 1) C 22 H 26 0.01389 0.01389 -0.00000 480. BD*( 1) C 22 H 31 0.01161 0.01161 0.00000 481. BD*( 1) C 23 C 24 0.01671 0.01671 0.00000 482. BD*( 1) C 23 H 28 0.01325 0.01325 0.00000 483. BD*( 1) C 23 H 32 0.01271 0.01271 0.00000 484. BD*( 1) C 24 H 33 0.01085 0.01085 0.00000 485. BD*( 1) C 24 H 34 0.01738 0.01738 -0.00000 486. BD*( 1) C 37 C 38 0.06392 0.06392 -0.00000 487. BD*( 1) C 37 O 53 0.10692 0.10692 -0.00000 488. BD*( 1) C 37 O 54 0.02062 0.02062 -0.00000 489. BD*( 2) C 37 O 54 0.19570 0.19570 -0.00000 490. BD*( 1) C 38 C 40 0.01626 0.01626 -0.00000 491. BD*( 1) C 38 H 43 0.00918 0.00918 0.00000 492. BD*( 1) C 38 H 47 0.01240 0.01240 0.00000 493. BD*( 1) C 39 C 41 0.02279 0.02279 0.00000 494. BD*( 1) C 39 H 45 0.02176 0.02176 -0.00000 495. BD*( 1) C 39 H 48 0.01261 0.01261 -0.00000 496. BD*( 1) C 39 O 53 0.03065 0.03065 -0.00000 497. BD*( 1) C 40 C 42 0.01558 0.01558 0.00000 498. BD*( 1) C 40 H 44 0.01377 0.01377 0.00000 499. BD*( 1) C 40 H 49 0.01086 0.01086 0.00000 500. BD*( 1) C 41 C 42 0.01658 0.01658 0.00000 501. BD*( 1) C 41 H 46 0.01345 0.01345 -0.00000 502. BD*( 1) C 41 H 50 0.01345 0.01345 0.00000 503. BD*( 1) C 42 H 51 0.01098 0.01098 0.00000 504. BD*( 1) C 42 H 52 0.01633 0.01633 -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 Nov 27 21:56:26 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= -1304.30809791308 Gap= 0.407 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.07D-03 OVMax= 8.37D-05 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.30809791 A.U. after 2 cycles NFock= 1 Conv=0.12D-04 -V/T= 2.0065 KE= 1.295912869642D+03 PE=-8.367649473796D+03 EE= 3.107925147217D+03 Leave Link 502 at Wed Nov 27 21:56:50 2024, MaxMem= 104857600 cpu: 384.2 elap: 24.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.308097913 Total SCF energy : -1304.308106554 ------------------- Energy change : 0.000009 a.u., 0.005 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Nov 27 21:56:51 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) Zero delocalization from NBOs localized on atoms: 37 54 to NBOs localized on atoms: 1 8 (NBOs in common to the two groups of atoms left out) Zero delocalization from NBOs localized on atoms: 1 8 to NBOs localized on atoms: 37 54 (NBOs in common to the two groups of atoms left out) Deletion of the NBO Fock matrix elements between orbitals: 42 43 77 84 99 100 489 and orbitals: 101 102 103 104 105 106 107 108 109 164 165 166 167 168 169 170 171 172 449 450 Deletion of the NBO Fock matrix elements between orbitals: 3 4 59 66 91 92 450 and orbitals: 335 336 337 338 339 340 341 342 343 438 439 440 441 442 443 444 445 446 488 489 Occupations of bond orbitals: Orbital No deletions This deletion Change ------------------------------------------------------------------------------ 1. BD ( 1) C 1 C 4 1.98380 1.98381 0.00001 2. BD ( 1) C 1 O 7 1.99199 1.99199 -0.00000 3. BD ( 1) C 1 O 8 1.99439 1.99439 0.00000 4. BD ( 2) C 1 O 8 1.98961 1.98967 0.00006 5. BD ( 1) C 2 C 3 1.98301 1.98301 -0.00000 6. BD ( 1) C 2 O 7 1.98212 1.98211 -0.00001 7. BD ( 1) C 2 C 13 1.97859 1.97859 -0.00000 8. BD ( 1) C 2 H 18 1.95883 1.95882 -0.00002 9. BD ( 1) C 3 O 5 1.99240 1.99240 -0.00000 10. BD ( 1) C 3 O 6 1.99407 1.99407 -0.00000 11. BD ( 2) C 3 O 6 1.98921 1.98921 -0.00000 12. BD ( 1) C 4 O 5 1.98115 1.98116 0.00000 13. BD ( 1) C 4 C 9 1.97920 1.97922 0.00002 14. BD ( 1) C 4 H 17 1.96059 1.96065 0.00006 15. BD ( 1) C 9 H 10 1.98667 1.98667 -0.00000 16. BD ( 1) C 9 H 11 1.97842 1.97841 -0.00001 17. BD ( 1) C 9 H 12 1.98531 1.98531 0.00000 18. BD ( 1) C 13 H 14 1.98692 1.98692 0.00000 19. BD ( 1) C 13 H 15 1.98094 1.98094 -0.00000 20. BD ( 1) C 13 H 16 1.98523 1.98523 -0.00000 21. BD ( 1) C 19 C 20 1.98660 1.98659 -0.00000 22. BD ( 1) C 19 O 35 1.99291 1.99291 -0.00000 23. BD ( 1) C 19 O 36 1.99443 1.99443 -0.00000 24. BD ( 2) C 19 O 36 1.98867 1.98867 -0.00000 25. BD ( 1) C 20 C 22 1.97195 1.97195 -0.00000 26. BD ( 1) C 20 H 25 1.97542 1.97542 -0.00000 27. BD ( 1) C 20 H 29 1.96683 1.96683 -0.00000 28. BD ( 1) C 21 C 23 1.98764 1.98764 0.00000 29. BD ( 1) C 21 H 27 1.98635 1.98635 -0.00000 30. BD ( 1) C 21 H 30 1.98289 1.98289 -0.00000 31. BD ( 1) C 21 O 35 1.98844 1.98844 0.00000 32. BD ( 1) C 22 C 24 1.98456 1.98456 -0.00000 33. BD ( 1) C 22 H 26 1.98076 1.98076 -0.00000 34. BD ( 1) C 22 H 31 1.97730 1.97730 -0.00000 35. BD ( 1) C 23 C 24 1.98245 1.98245 0.00000 36. BD ( 1) C 23 H 28 1.97379 1.97379 -0.00000 37. BD ( 1) C 23 H 32 1.97926 1.97926 -0.00000 38. BD ( 1) C 24 H 33 1.97543 1.97543 -0.00000 39. BD ( 1) C 24 H 34 1.97598 1.97598 -0.00000 40. BD ( 1) C 37 C 38 1.98648 1.98656 0.00008 41. BD ( 1) C 37 O 53 1.99285 1.99286 0.00001 42. BD ( 1) C 37 O 54 1.99480 1.99486 0.00006 43. BD ( 2) C 37 O 54 1.98986 1.98992 0.00006 44. BD ( 1) C 38 C 40 1.97410 1.97412 0.00002 45. BD ( 1) C 38 H 43 1.97565 1.97566 0.00001 46. BD ( 1) C 38 H 47 1.96779 1.96780 0.00001 47. BD ( 1) C 39 C 41 1.98742 1.98742 -0.00000 48. BD ( 1) C 39 H 45 1.98634 1.98634 -0.00000 49. BD ( 1) C 39 H 48 1.98231 1.98231 0.00000 50. BD ( 1) C 39 O 53 1.98846 1.98846 -0.00000 51. BD ( 1) C 40 C 42 1.98514 1.98514 0.00000 52. BD ( 1) C 40 H 44 1.98139 1.98140 0.00001 53. BD ( 1) C 40 H 49 1.97886 1.97886 0.00000 54. BD ( 1) C 41 C 42 1.98207 1.98207 0.00000 55. BD ( 1) C 41 H 46 1.97310 1.97310 -0.00000 56. BD ( 1) C 41 H 50 1.97795 1.97795 0.00000 57. BD ( 1) C 42 H 51 1.97635 1.97635 -0.00000 58. BD ( 1) C 42 H 52 1.97607 1.97607 -0.00000 59. CR ( 1) C 1 1.99923 1.99923 0.00000 60. CR ( 1) C 2 1.99896 1.99896 -0.00000 61. CR ( 1) C 3 1.99924 1.99924 -0.00000 62. CR ( 1) C 4 1.99897 1.99897 0.00000 63. CR ( 1) O 5 1.99970 1.99970 -0.00000 64. CR ( 1) O 6 1.99975 1.99975 -0.00000 65. CR ( 1) O 7 1.99971 1.99971 -0.00000 66. CR ( 1) O 8 1.99977 1.99977 0.00000 67. CR ( 1) C 9 1.99933 1.99933 0.00000 68. CR ( 1) C 13 1.99934 1.99934 -0.00000 69. CR ( 1) C 19 1.99926 1.99926 -0.00000 70. CR ( 1) C 20 1.99918 1.99918 -0.00000 71. CR ( 1) C 21 1.99917 1.99917 0.00000 72. CR ( 1) C 22 1.99928 1.99928 -0.00000 73. CR ( 1) C 23 1.99926 1.99926 -0.00000 74. CR ( 1) C 24 1.99926 1.99926 -0.00000 75. CR ( 1) O 35 1.99972 1.99972 -0.00000 76. CR ( 1) O 36 1.99974 1.99974 -0.00000 77. CR ( 1) C 37 1.99927 1.99927 0.00000 78. CR ( 1) C 38 1.99919 1.99919 0.00000 79. CR ( 1) C 39 1.99917 1.99917 0.00000 80. CR ( 1) C 40 1.99929 1.99929 0.00000 81. CR ( 1) C 41 1.99926 1.99926 -0.00000 82. CR ( 1) C 42 1.99927 1.99927 0.00000 83. CR ( 1) O 53 1.99972 1.99972 -0.00000 84. CR ( 1) O 54 1.99975 1.99975 0.00001 85. LP ( 1) O 5 1.95364 1.95365 0.00000 86. LP ( 2) O 5 1.79363 1.79359 -0.00004 87. LP ( 1) O 6 1.97095 1.97095 -0.00000 88. LP ( 2) O 6 1.84993 1.84993 0.00001 89. LP ( 1) O 7 1.95650 1.95649 -0.00001 90. LP ( 2) O 7 1.80872 1.80803 -0.00069 91. LP ( 1) O 8 1.97578 1.97572 -0.00006 92. LP ( 2) O 8 1.83942 1.83940 -0.00002 93. LP ( 1) O 35 1.95860 1.95860 -0.00000 94. LP ( 2) O 35 1.79748 1.79748 0.00000 95. LP ( 1) O 36 1.96787 1.96787 -0.00000 96. LP ( 2) O 36 1.85620 1.85619 -0.00000 97. LP ( 1) O 53 1.95573 1.95572 -0.00000 98. LP ( 2) O 53 1.80668 1.80668 0.00001 99. LP ( 1) O 54 1.96949 1.97135 0.00185 100. LP ( 2) O 54 1.84912 1.85066 0.00154 101. RY*( 1) C 1 0.02048 0.02041 -0.00007 102. RY*( 2) C 1 0.01187 0.01185 -0.00002 103. RY*( 3) C 1 0.00659 0.00658 -0.00001 104. RY*( 4) C 1 0.00397 0.00376 -0.00021 105. RY*( 5) C 1 0.00373 0.00346 -0.00027 106. RY*( 6) C 1 0.00255 0.00254 -0.00001 107. RY*( 7) C 1 0.00084 0.00081 -0.00003 108. RY*( 8) C 1 0.00033 0.00027 -0.00005 109. RY*( 9) C 1 0.00005 0.00005 -0.00000 110. RY*( 1) C 2 0.00444 0.00444 -0.00000 111. RY*( 2) C 2 0.00286 0.00285 -0.00000 112. RY*( 3) C 2 0.00224 0.00223 -0.00000 113. RY*( 4) C 2 0.00182 0.00182 0.00000 114. RY*( 5) C 2 0.00120 0.00120 0.00000 115. RY*( 6) C 2 0.00082 0.00082 -0.00000 116. RY*( 7) C 2 0.00061 0.00061 -0.00000 117. RY*( 8) C 2 0.00021 0.00021 0.00000 118. RY*( 9) C 2 0.00016 0.00016 -0.00000 119. RY*( 1) C 3 0.02166 0.02166 0.00000 120. RY*( 2) C 3 0.01246 0.01246 -0.00000 121. RY*( 3) C 3 0.00695 0.00696 0.00000 122. RY*( 4) C 3 0.00502 0.00500 -0.00002 123. RY*( 5) C 3 0.00380 0.00379 -0.00001 124. RY*( 6) C 3 0.00291 0.00291 -0.00000 125. RY*( 7) C 3 0.00117 0.00117 -0.00000 126. RY*( 8) C 3 0.00058 0.00058 -0.00000 127. RY*( 9) C 3 0.00008 0.00008 -0.00000 128. RY*( 1) C 4 0.00457 0.00456 -0.00000 129. RY*( 2) C 4 0.00282 0.00282 -0.00000 130. RY*( 3) C 4 0.00218 0.00218 -0.00001 131. RY*( 4) C 4 0.00186 0.00185 -0.00001 132. RY*( 5) C 4 0.00112 0.00112 -0.00000 133. RY*( 6) C 4 0.00088 0.00088 -0.00001 134. RY*( 7) C 4 0.00064 0.00064 -0.00001 135. RY*( 8) C 4 0.00024 0.00024 0.00000 136. RY*( 9) C 4 0.00019 0.00019 -0.00000 137. RY*( 1) O 5 0.00281 0.00281 -0.00000 138. RY*( 2) O 5 0.00265 0.00265 -0.00000 139. RY*( 3) O 5 0.00122 0.00122 0.00000 140. RY*( 4) O 5 0.00066 0.00066 -0.00000 141. RY*( 5) O 5 0.00016 0.00016 0.00000 142. RY*( 6) O 5 0.00006 0.00006 0.00000 143. RY*( 7) O 5 0.00004 0.00004 -0.00000 144. RY*( 8) O 5 0.00002 0.00002 -0.00000 145. RY*( 9) O 5 0.00001 0.00001 -0.00000 146. RY*( 1) O 6 0.00193 0.00193 -0.00000 147. RY*( 2) O 6 0.00076 0.00076 -0.00000 148. RY*( 3) O 6 0.00046 0.00046 0.00000 149. RY*( 4) O 6 0.00016 0.00016 -0.00000 150. RY*( 5) O 6 0.00004 0.00004 -0.00000 151. RY*( 6) O 6 0.00001 0.00001 -0.00000 152. RY*( 7) O 6 0.00001 0.00001 0.00000 153. RY*( 8) O 6 0.00001 0.00001 -0.00000 154. RY*( 9) O 6 0.00001 0.00001 -0.00000 155. RY*( 1) O 7 0.00285 0.00285 0.00000 156. RY*( 2) O 7 0.00267 0.00268 0.00000 157. RY*( 3) O 7 0.00123 0.00123 -0.00000 158. RY*( 4) O 7 0.00064 0.00064 0.00000 159. RY*( 5) O 7 0.00016 0.00016 0.00000 160. RY*( 6) O 7 0.00005 0.00005 0.00000 161. RY*( 7) O 7 0.00004 0.00004 -0.00000 162. RY*( 8) O 7 0.00001 0.00001 -0.00000 163. RY*( 9) O 7 0.00001 0.00001 -0.00000 164. RY*( 1) O 8 0.00197 0.00197 -0.00000 165. RY*( 2) O 8 0.00061 0.00061 0.00000 166. RY*( 3) O 8 0.00041 0.00040 -0.00001 167. RY*( 4) O 8 0.00014 0.00014 -0.00000 168. RY*( 5) O 8 0.00004 0.00004 -0.00000 169. RY*( 6) O 8 0.00000 0.00000 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 0.00001 0.00001 -0.00000 173. RY*( 1) C 9 0.00429 0.00428 -0.00001 174. RY*( 2) C 9 0.00282 0.00282 -0.00000 175. RY*( 3) C 9 0.00066 0.00066 -0.00000 176. RY*( 4) C 9 0.00016 0.00016 -0.00000 177. RY*( 5) C 9 0.00011 0.00011 -0.00000 178. RY*( 6) C 9 0.00008 0.00008 0.00000 179. RY*( 7) C 9 0.00002 0.00002 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 0.00261 0.00259 -0.00002 183. RY*( 2) H 10 0.00019 0.00019 -0.00000 184. RY*( 3) H 10 0.00015 0.00015 0.00000 185. RY*( 4) H 10 0.00004 0.00004 -0.00000 186. RY*( 1) H 11 0.00166 0.00166 -0.00000 187. RY*( 2) H 11 0.00023 0.00023 -0.00000 188. RY*( 3) H 11 0.00016 0.00016 -0.00000 189. RY*( 4) H 11 0.00004 0.00004 -0.00000 190. RY*( 1) H 12 0.00180 0.00180 -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 0.00414 0.00414 0.00000 195. RY*( 2) C 13 0.00284 0.00284 -0.00000 196. RY*( 3) C 13 0.00064 0.00064 0.00000 197. RY*( 4) C 13 0.00017 0.00017 -0.00000 198. RY*( 5) C 13 0.00012 0.00012 0.00000 199. RY*( 6) C 13 0.00007 0.00007 -0.00000 200. RY*( 7) C 13 0.00001 0.00001 0.00000 201. RY*( 8) C 13 0.00001 0.00001 0.00000 202. RY*( 9) C 13 0.00002 0.00002 0.00000 203. RY*( 1) H 14 0.00308 0.00309 0.00000 204. RY*( 2) H 14 0.00020 0.00020 -0.00000 205. RY*( 3) H 14 0.00014 0.00014 0.00000 206. RY*( 4) H 14 0.00005 0.00005 0.00000 207. RY*( 1) H 15 0.00177 0.00177 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 0.00157 0.00157 -0.00000 212. RY*( 2) H 16 0.00020 0.00020 -0.00000 213. RY*( 3) H 16 0.00014 0.00014 -0.00000 214. RY*( 4) H 16 0.00004 0.00004 -0.00000 215. RY*( 1) H 17 0.00541 0.00541 -0.00000 216. RY*( 2) H 17 0.00021 0.00021 0.00000 217. RY*( 3) H 17 0.00012 0.00012 -0.00000 218. RY*( 4) H 17 0.00004 0.00004 -0.00000 219. RY*( 1) H 18 0.00352 0.00353 0.00001 220. RY*( 2) H 18 0.00021 0.00021 0.00000 221. RY*( 3) H 18 0.00008 0.00008 0.00000 222. RY*( 4) H 18 0.00004 0.00004 0.00000 223. RY*( 1) C 19 0.02013 0.02013 -0.00000 224. RY*( 2) C 19 0.01261 0.01261 0.00000 225. RY*( 3) C 19 0.00666 0.00666 -0.00000 226. RY*( 4) C 19 0.00361 0.00361 -0.00000 227. RY*( 5) C 19 0.00313 0.00313 -0.00000 228. RY*( 6) C 19 0.00248 0.00248 -0.00000 229. RY*( 7) C 19 0.00107 0.00107 0.00000 230. RY*( 8) C 19 0.00030 0.00030 -0.00000 231. RY*( 9) C 19 0.00005 0.00005 -0.00000 232. RY*( 1) C 20 0.00337 0.00337 -0.00000 233. RY*( 2) C 20 0.00225 0.00225 -0.00000 234. RY*( 3) C 20 0.00096 0.00096 -0.00000 235. RY*( 4) C 20 0.00046 0.00046 -0.00000 236. RY*( 5) C 20 0.00031 0.00031 -0.00000 237. RY*( 6) C 20 0.00012 0.00012 -0.00000 238. RY*( 7) C 20 0.00009 0.00009 -0.00000 239. RY*( 8) C 20 0.00003 0.00003 -0.00000 240. RY*( 9) C 20 0.00004 0.00004 0.00000 241. RY*( 1) C 21 0.00396 0.00396 -0.00000 242. RY*( 2) C 21 0.00352 0.00352 -0.00000 243. RY*( 3) C 21 0.00190 0.00190 -0.00000 244. RY*( 4) C 21 0.00115 0.00115 -0.00000 245. RY*( 5) C 21 0.00103 0.00103 0.00000 246. RY*( 6) C 21 0.00026 0.00026 0.00000 247. RY*( 7) C 21 0.00024 0.00024 -0.00000 248. RY*( 8) C 21 0.00002 0.00002 0.00000 249. RY*( 9) C 21 0.00003 0.00003 -0.00000 250. RY*( 1) C 22 0.00508 0.00508 -0.00000 251. RY*( 2) C 22 0.00246 0.00246 -0.00000 252. RY*( 3) C 22 0.00108 0.00108 -0.00000 253. RY*( 4) C 22 0.00072 0.00072 -0.00000 254. RY*( 5) C 22 0.00038 0.00038 0.00000 255. RY*( 6) C 22 0.00014 0.00014 0.00000 256. RY*( 7) C 22 0.00005 0.00005 0.00000 257. RY*( 8) C 22 0.00002 0.00002 0.00000 258. RY*( 9) C 22 0.00002 0.00002 0.00000 259. RY*( 1) C 23 0.00454 0.00454 -0.00000 260. RY*( 2) C 23 0.00191 0.00191 -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 0.00033 0.00033 -0.00000 264. RY*( 6) C 23 0.00011 0.00011 -0.00000 265. RY*( 7) C 23 0.00008 0.00008 -0.00000 266. RY*( 8) C 23 0.00002 0.00002 -0.00000 267. RY*( 9) C 23 0.00002 0.00002 0.00000 268. RY*( 1) C 24 0.00454 0.00454 -0.00000 269. RY*( 2) C 24 0.00195 0.00195 -0.00000 270. RY*( 3) C 24 0.00131 0.00131 -0.00000 271. RY*( 4) C 24 0.00055 0.00055 -0.00000 272. RY*( 5) C 24 0.00038 0.00038 -0.00000 273. RY*( 6) C 24 0.00017 0.00017 -0.00000 274. RY*( 7) C 24 0.00006 0.00006 -0.00000 275. RY*( 8) C 24 0.00004 0.00004 -0.00000 276. RY*( 9) C 24 0.00002 0.00002 -0.00000 277. RY*( 1) H 25 0.00242 0.00242 -0.00000 278. RY*( 2) H 25 0.00019 0.00019 -0.00000 279. RY*( 3) H 25 0.00011 0.00011 0.00000 280. RY*( 4) H 25 0.00004 0.00004 -0.00000 281. RY*( 1) H 26 0.00229 0.00229 -0.00000 282. RY*( 2) H 26 0.00017 0.00017 0.00000 283. RY*( 3) H 26 0.00015 0.00015 0.00000 284. RY*( 4) H 26 0.00004 0.00004 -0.00000 285. RY*( 1) H 27 0.00258 0.00258 0.00000 286. RY*( 2) H 27 0.00022 0.00022 0.00000 287. RY*( 3) H 27 0.00015 0.00015 0.00000 288. RY*( 4) H 27 0.00002 0.00002 0.00000 289. RY*( 1) H 28 0.00225 0.00225 -0.00000 290. RY*( 2) H 28 0.00018 0.00018 -0.00000 291. RY*( 3) H 28 0.00015 0.00015 -0.00000 292. RY*( 4) H 28 0.00004 0.00004 -0.00000 293. RY*( 1) H 29 0.00171 0.00171 -0.00000 294. RY*( 2) H 29 0.00022 0.00022 0.00000 295. RY*( 3) H 29 0.00018 0.00018 -0.00000 296. RY*( 4) H 29 0.00004 0.00004 -0.00000 297. RY*( 1) H 30 0.00141 0.00141 0.00000 298. RY*( 2) H 30 0.00019 0.00019 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 0.00275 0.00275 -0.00000 302. RY*( 2) H 31 0.00018 0.00018 -0.00000 303. RY*( 3) H 31 0.00012 0.00012 0.00000 304. RY*( 4) H 31 0.00004 0.00004 -0.00000 305. RY*( 1) H 32 0.00234 0.00234 0.00000 306. RY*( 2) H 32 0.00020 0.00020 0.00000 307. RY*( 3) H 32 0.00012 0.00012 -0.00000 308. RY*( 4) H 32 0.00004 0.00004 0.00000 309. RY*( 1) H 33 0.00183 0.00183 -0.00000 310. RY*( 2) H 33 0.00020 0.00020 -0.00000 311. RY*( 3) H 33 0.00014 0.00014 -0.00000 312. RY*( 4) H 33 0.00004 0.00004 -0.00000 313. RY*( 1) H 34 0.00515 0.00515 -0.00000 314. RY*( 2) H 34 0.00019 0.00019 -0.00000 315. RY*( 3) H 34 0.00011 0.00011 -0.00000 316. RY*( 4) H 34 0.00006 0.00006 -0.00000 317. RY*( 1) O 35 0.00219 0.00219 0.00000 318. RY*( 2) O 35 0.00202 0.00202 -0.00000 319. RY*( 3) O 35 0.00129 0.00129 0.00000 320. RY*( 4) O 35 0.00035 0.00035 -0.00000 321. RY*( 5) O 35 0.00016 0.00016 -0.00000 322. RY*( 6) O 35 0.00009 0.00009 -0.00000 323. RY*( 7) O 35 0.00002 0.00002 -0.00000 324. RY*( 8) O 35 0.00001 0.00001 -0.00000 325. RY*( 9) O 35 0.00001 0.00001 0.00000 326. RY*( 1) O 36 0.00223 0.00223 -0.00000 327. RY*( 2) O 36 0.00075 0.00075 -0.00000 328. RY*( 3) O 36 0.00035 0.00035 0.00000 329. RY*( 4) O 36 0.00023 0.00023 -0.00000 330. RY*( 5) O 36 0.00005 0.00005 0.00000 331. RY*( 6) O 36 0.00001 0.00001 0.00000 332. RY*( 7) O 36 0.00001 0.00001 0.00000 333. RY*( 8) O 36 0.00001 0.00001 -0.00000 334. RY*( 9) O 36 0.00001 0.00001 0.00000 335. RY*( 1) C 37 0.02107 0.02092 -0.00015 336. RY*( 2) C 37 0.01276 0.01276 -0.00000 337. RY*( 3) C 37 0.00640 0.00641 0.00000 338. RY*( 4) C 37 0.00367 0.00370 0.00003 339. RY*( 5) C 37 0.00317 0.00317 0.00000 340. RY*( 6) C 37 0.00232 0.00232 -0.00000 341. RY*( 7) C 37 0.00105 0.00105 -0.00000 342. RY*( 8) C 37 0.00025 0.00025 -0.00000 343. RY*( 9) C 37 0.00005 0.00005 -0.00000 344. RY*( 1) C 38 0.00323 0.00323 0.00000 345. RY*( 2) C 38 0.00250 0.00250 -0.00001 346. RY*( 3) C 38 0.00094 0.00093 -0.00000 347. RY*( 4) C 38 0.00046 0.00046 -0.00000 348. RY*( 5) C 38 0.00029 0.00029 -0.00000 349. RY*( 6) C 38 0.00012 0.00012 -0.00000 350. RY*( 7) C 38 0.00008 0.00008 -0.00000 351. RY*( 8) C 38 0.00004 0.00004 -0.00000 352. RY*( 9) C 38 0.00002 0.00002 0.00000 353. RY*( 1) C 39 0.00402 0.00402 0.00000 354. RY*( 2) C 39 0.00371 0.00371 0.00000 355. RY*( 3) C 39 0.00194 0.00194 0.00000 356. RY*( 4) C 39 0.00118 0.00118 0.00000 357. RY*( 5) C 39 0.00099 0.00099 0.00000 358. RY*( 6) C 39 0.00029 0.00029 0.00000 359. RY*( 7) C 39 0.00026 0.00026 0.00000 360. RY*( 8) C 39 0.00003 0.00003 -0.00000 361. RY*( 9) C 39 0.00003 0.00003 -0.00000 362. RY*( 1) C 40 0.00495 0.00495 -0.00000 363. RY*( 2) C 40 0.00236 0.00236 -0.00000 364. RY*( 3) C 40 0.00107 0.00107 -0.00000 365. RY*( 4) C 40 0.00067 0.00067 0.00000 366. RY*( 5) C 40 0.00039 0.00039 -0.00000 367. RY*( 6) C 40 0.00014 0.00014 0.00000 368. RY*( 7) C 40 0.00002 0.00002 0.00000 369. RY*( 8) C 40 0.00003 0.00003 0.00000 370. RY*( 9) C 40 0.00001 0.00001 -0.00000 371. RY*( 1) C 41 0.00457 0.00457 0.00000 372. RY*( 2) C 41 0.00210 0.00210 0.00000 373. RY*( 3) C 41 0.00123 0.00123 -0.00000 374. RY*( 4) C 41 0.00087 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 0.00009 0.00009 0.00000 378. RY*( 8) C 41 0.00004 0.00004 0.00000 379. RY*( 9) C 41 0.00002 0.00002 -0.00000 380. RY*( 1) C 42 0.00440 0.00440 0.00000 381. RY*( 2) C 42 0.00189 0.00189 0.00000 382. RY*( 3) C 42 0.00120 0.00120 -0.00000 383. RY*( 4) C 42 0.00055 0.00055 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 0.00003 0.00003 0.00000 389. RY*( 1) H 43 0.00235 0.00235 0.00000 390. RY*( 2) H 43 0.00019 0.00019 -0.00000 391. RY*( 3) H 43 0.00011 0.00011 -0.00000 392. RY*( 4) H 43 0.00004 0.00004 0.00000 393. RY*( 1) H 44 0.00232 0.00232 0.00000 394. RY*( 2) H 44 0.00018 0.00018 0.00000 395. RY*( 3) H 44 0.00014 0.00014 0.00000 396. RY*( 4) H 44 0.00004 0.00004 -0.00000 397. RY*( 1) H 45 0.00272 0.00272 -0.00000 398. RY*( 2) H 45 0.00022 0.00022 0.00000 399. RY*( 3) H 45 0.00014 0.00014 0.00000 400. RY*( 4) H 45 0.00002 0.00002 0.00000 401. RY*( 1) H 46 0.00223 0.00223 -0.00000 402. RY*( 2) H 46 0.00018 0.00018 0.00000 403. RY*( 3) H 46 0.00015 0.00015 -0.00000 404. RY*( 4) H 46 0.00004 0.00004 -0.00000 405. RY*( 1) H 47 0.00165 0.00165 0.00000 406. RY*( 2) H 47 0.00021 0.00021 -0.00000 407. RY*( 3) H 47 0.00018 0.00018 0.00000 408. RY*( 4) H 47 0.00004 0.00004 -0.00000 409. RY*( 1) H 48 0.00160 0.00160 -0.00000 410. RY*( 2) H 48 0.00020 0.00020 -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 0.00199 0.00199 -0.00000 414. RY*( 2) H 49 0.00019 0.00019 0.00000 415. RY*( 3) H 49 0.00013 0.00013 0.00000 416. RY*( 4) H 49 0.00004 0.00004 0.00000 417. RY*( 1) H 50 0.00293 0.00293 0.00000 418. RY*( 2) H 50 0.00019 0.00019 -0.00000 419. RY*( 3) H 50 0.00011 0.00011 0.00000 420. RY*( 4) H 50 0.00004 0.00004 -0.00000 421. RY*( 1) H 51 0.00183 0.00183 0.00000 422. RY*( 2) H 51 0.00020 0.00020 0.00000 423. RY*( 3) H 51 0.00014 0.00014 -0.00000 424. RY*( 4) H 51 0.00004 0.00004 -0.00000 425. RY*( 1) H 52 0.00397 0.00398 0.00000 426. RY*( 2) H 52 0.00019 0.00019 0.00000 427. RY*( 3) H 52 0.00011 0.00011 -0.00000 428. RY*( 4) H 52 0.00005 0.00005 -0.00000 429. RY*( 1) O 53 0.00225 0.00225 0.00000 430. RY*( 2) O 53 0.00203 0.00203 -0.00000 431. RY*( 3) O 53 0.00139 0.00139 0.00000 432. RY*( 4) O 53 0.00035 0.00035 -0.00000 433. RY*( 5) O 53 0.00016 0.00016 0.00000 434. RY*( 6) O 53 0.00009 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 0.00232 0.00232 0.00000 439. RY*( 2) O 54 0.00077 0.00076 -0.00001 440. RY*( 3) O 54 0.00035 0.00035 -0.00000 441. RY*( 4) O 54 0.00023 0.00023 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 0.00000 0.00000 -0.00000 445. RY*( 8) O 54 0.00001 0.00001 0.00000 446. RY*( 9) O 54 0.00001 0.00001 -0.00000 447. BD*( 1) C 1 C 4 0.08296 0.08293 -0.00003 448. BD*( 1) C 1 O 7 0.10228 0.10226 -0.00002 449. BD*( 1) C 1 O 8 0.01891 0.01860 -0.00032 450. BD*( 2) C 1 O 8 0.19170 0.18971 -0.00199 451. BD*( 1) C 2 C 3 0.08150 0.08149 -0.00001 452. BD*( 1) C 2 O 7 0.04215 0.04215 -0.00000 453. BD*( 1) C 2 C 13 0.01137 0.01137 -0.00000 454. BD*( 1) C 2 H 18 0.02816 0.02818 0.00002 455. BD*( 1) C 3 O 5 0.09482 0.09481 -0.00001 456. BD*( 1) C 3 O 6 0.02002 0.02002 0.00000 457. BD*( 2) C 3 O 6 0.21498 0.21497 -0.00001 458. BD*( 1) C 4 O 5 0.04674 0.04670 -0.00003 459. BD*( 1) C 4 C 9 0.01062 0.01063 0.00001 460. BD*( 1) C 4 H 17 0.02863 0.02857 -0.00005 461. BD*( 1) C 9 H 10 0.00925 0.00920 -0.00005 462. BD*( 1) C 9 H 11 0.00453 0.00453 0.00000 463. BD*( 1) C 9 H 12 0.00621 0.00620 -0.00001 464. BD*( 1) C 13 H 14 0.00826 0.00827 0.00001 465. BD*( 1) C 13 H 15 0.00475 0.00475 0.00000 466. BD*( 1) C 13 H 16 0.00600 0.00600 -0.00000 467. BD*( 1) C 19 C 20 0.06152 0.06152 -0.00000 468. BD*( 1) C 19 O 35 0.10139 0.10139 -0.00000 469. BD*( 1) C 19 O 36 0.02065 0.02065 0.00000 470. BD*( 2) C 19 O 36 0.20881 0.20881 0.00000 471. BD*( 1) C 20 C 22 0.01610 0.01610 -0.00000 472. BD*( 1) C 20 H 25 0.00944 0.00944 -0.00000 473. BD*( 1) C 20 H 29 0.01306 0.01306 -0.00000 474. BD*( 1) C 21 C 23 0.02333 0.02333 -0.00000 475. BD*( 1) C 21 H 27 0.02096 0.02096 -0.00000 476. BD*( 1) C 21 H 30 0.01224 0.01224 -0.00000 477. BD*( 1) C 21 O 35 0.03003 0.03003 0.00000 478. BD*( 1) C 22 C 24 0.01562 0.01562 -0.00000 479. BD*( 1) C 22 H 26 0.01389 0.01389 -0.00000 480. BD*( 1) C 22 H 31 0.01161 0.01161 -0.00000 481. BD*( 1) C 23 C 24 0.01671 0.01671 -0.00000 482. BD*( 1) C 23 H 28 0.01325 0.01325 -0.00000 483. BD*( 1) C 23 H 32 0.01271 0.01271 -0.00000 484. BD*( 1) C 24 H 33 0.01085 0.01085 -0.00000 485. BD*( 1) C 24 H 34 0.01738 0.01738 -0.00000 486. BD*( 1) C 37 C 38 0.06392 0.06409 0.00017 487. BD*( 1) C 37 O 53 0.10692 0.10716 0.00025 488. BD*( 1) C 37 O 54 0.02062 0.02062 0.00001 489. BD*( 2) C 37 O 54 0.19570 0.19569 -0.00001 490. BD*( 1) C 38 C 40 0.01626 0.01627 0.00001 491. BD*( 1) C 38 H 43 0.00918 0.00918 0.00000 492. BD*( 1) C 38 H 47 0.01240 0.01240 0.00000 493. BD*( 1) C 39 C 41 0.02279 0.02279 0.00000 494. BD*( 1) C 39 H 45 0.02176 0.02176 -0.00000 495. BD*( 1) C 39 H 48 0.01261 0.01261 0.00000 496. BD*( 1) C 39 O 53 0.03065 0.03066 0.00001 497. BD*( 1) C 40 C 42 0.01558 0.01558 0.00000 498. BD*( 1) C 40 H 44 0.01377 0.01377 0.00000 499. BD*( 1) C 40 H 49 0.01086 0.01086 -0.00000 500. BD*( 1) C 41 C 42 0.01658 0.01658 0.00000 501. BD*( 1) C 41 H 46 0.01345 0.01345 0.00000 502. BD*( 1) C 41 H 50 0.01345 0.01345 0.00000 503. BD*( 1) C 42 H 51 0.01098 0.01098 0.00000 504. BD*( 1) C 42 H 52 0.01633 0.01633 -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 Nov 27 21:56:52 2024, MaxMem= 104857600 cpu: 21.6 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= -1304.30647381347 Gap= 0.408 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.23D-02 OVMax= 8.81D-03 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RwB97XD) = -1304.30647381 A.U. after 2 cycles NFock= 1 Conv=0.14D-03 -V/T= 2.0065 KE= 1.295893781903D+03 PE=-8.367654838204D+03 EE= 3.107951223463D+03 Leave Link 502 at Wed Nov 27 21:57:16 2024, MaxMem= 104857600 cpu: 384.1 elap: 24.1 (Enter /tmpu/scunam/7/gaussian-2016.C01/g1/g16/l607.exe) ------------------------------------------------------------------------------ Energy of deletion : -1304.306473813 Total SCF energy : -1304.308106554 ------------------- Energy change : 0.001633 a.u., 1.025 kcal/mol ------------------------------------------------------------------------------ Leave Link 607 at Wed Nov 27 21:57:17 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 Nov 27 21:57:17 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. UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 1 hours 2 minutes 32.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 55.5 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Nov 27 21:57:19 2024.