Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199168/Gau-1606545.inp" -scrdir="/scratch/webmo-1704971/199168/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1606546. 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). 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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 3-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------- C3H6O2 methyl formate --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 H 5 B5 4 A4 2 D3 0 H 5 B6 4 A5 2 D4 0 H 5 B7 4 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.50557 B2 1.20529 B3 1.35149 B4 1.43855 B5 1.08694 B6 1.08974 B7 1.08974 B8 1.09157 B9 1.08686 B10 1.09157 A1 125.58741 A2 111.07241 A3 115.66229 A4 105.50916 A5 110.43692 A6 110.43692 A7 109.95668 A8 109.46669 A9 109.95668 D1 180. D2 180. D3 180. D4 -60.3699 D5 60.3699 D6 -120.97458 D7 0. D8 120.97458 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505572 3 8 0 0.980178 0.000000 2.206985 4 8 0 -1.261114 0.000000 1.991497 5 6 0 -1.376230 0.000000 3.425433 6 1 0 -2.443493 0.000000 3.631328 7 1 0 -0.903445 -0.887617 3.845123 8 1 0 -0.903445 0.887617 3.845123 9 1 0 -0.528051 0.879709 -0.372564 10 1 0 1.024726 0.000000 -0.362204 11 1 0 -0.528051 -0.879709 -0.372564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505572 0.000000 3 O 2.414857 1.205293 0.000000 4 O 2.357217 1.351492 2.251627 0.000000 5 C 3.691558 2.362177 2.652787 1.438549 0.000000 6 H 4.376894 3.238750 3.708137 2.021649 1.086942 7 H 4.048339 2.660372 2.649415 2.086077 1.089738 8 H 4.048339 2.660372 2.649415 2.086077 1.089738 9 H 1.091572 2.140122 3.114919 2.626796 3.989747 10 H 1.086855 2.130411 2.569575 3.281002 4.484505 11 H 1.091572 2.140122 3.114919 2.626796 3.989747 6 7 8 9 10 6 H 0.000000 7 H 1.790340 0.000000 8 H 1.790340 1.775234 0.000000 9 H 4.524816 4.588382 4.234368 0.000000 10 H 5.289314 4.712463 4.712463 1.784688 0.000000 11 H 4.524816 4.234368 4.588382 1.759418 1.784688 11 11 H 0.000000 Stoichiometry C3H6O2 Framework group CS[SG(C3H2O2),X(H4)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.124462 1.496119 0.000000 2 6 0 -0.000000 0.494955 0.000000 3 8 0 -1.175655 0.760597 0.000000 4 8 0 0.475684 -0.770057 0.000000 5 6 0 -0.518726 -1.809563 0.000000 6 1 0 0.037199 -2.743581 0.000000 7 1 0 -1.146568 -1.735538 0.887617 8 1 0 -1.146568 -1.735538 -0.887617 9 1 0 1.753858 1.349480 -0.879709 10 1 0 0.713566 2.502309 0.000000 11 1 0 1.753858 1.349480 0.879709 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2480612 4.1464978 3.0647672 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 127 symmetry adapted cartesian basis functions of A' symmetry. There are 54 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 54 symmetry adapted basis functions of A" symmetry. 171 basis functions, 258 primitive gaussians, 181 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.4114800657 Hartrees. NAtoms= 11 NActive= 11 NUniq= 9 SFac= 1.49D+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. One-electron integrals computed using PRISM. NBasis= 171 RedAO= T EigKep= 4.80D-05 NBF= 117 54 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 117 54 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. 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. SCF Done: E(RB3LYP) = -268.481276386 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0038 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17365 -19.11500 -10.30529 -10.22734 -10.18362 Alpha occ. eigenvalues -- -1.11275 -1.02596 -0.77618 -0.70894 -0.57487 Alpha occ. eigenvalues -- -0.50597 -0.49598 -0.48573 -0.43892 -0.42876 Alpha occ. eigenvalues -- -0.40941 -0.37891 -0.36816 -0.31500 -0.28538 Alpha virt. eigenvalues -- -0.00133 0.00139 0.01529 0.03985 0.04144 Alpha virt. eigenvalues -- 0.04795 0.06238 0.06849 0.08118 0.09702 Alpha virt. eigenvalues -- 0.10763 0.11878 0.14498 0.14763 0.15152 Alpha virt. eigenvalues -- 0.15674 0.18138 0.18878 0.20391 0.22502 Alpha virt. eigenvalues -- 0.22933 0.25066 0.25272 0.27049 0.28244 Alpha virt. eigenvalues -- 0.30216 0.31996 0.32647 0.33696 0.35419 Alpha virt. eigenvalues -- 0.40919 0.41460 0.44250 0.45434 0.46504 Alpha virt. eigenvalues -- 0.51687 0.52196 0.53905 0.55834 0.57294 Alpha virt. eigenvalues -- 0.58679 0.59932 0.61413 0.65138 0.66108 Alpha virt. eigenvalues -- 0.68127 0.70910 0.76092 0.77608 0.78982 Alpha virt. eigenvalues -- 0.81525 0.86059 0.91082 0.94121 0.96691 Alpha virt. eigenvalues -- 1.01098 1.02218 1.07744 1.09450 1.10367 Alpha virt. eigenvalues -- 1.15536 1.16023 1.16969 1.17412 1.19974 Alpha virt. eigenvalues -- 1.22176 1.27779 1.34521 1.42728 1.43260 Alpha virt. eigenvalues -- 1.43908 1.44797 1.53962 1.56228 1.59217 Alpha virt. eigenvalues -- 1.66707 1.67613 1.68473 1.81602 1.84837 Alpha virt. eigenvalues -- 1.87432 1.92108 1.93879 1.97083 2.04551 Alpha virt. eigenvalues -- 2.05812 2.15219 2.16912 2.19785 2.22888 Alpha virt. eigenvalues -- 2.24024 2.27359 2.31835 2.35600 2.35976 Alpha virt. eigenvalues -- 2.39038 2.46556 2.49636 2.56386 2.61408 Alpha virt. eigenvalues -- 2.62742 2.66586 2.68277 2.73381 2.83083 Alpha virt. eigenvalues -- 2.84209 2.97218 3.10819 3.11155 3.17328 Alpha virt. eigenvalues -- 3.19828 3.24749 3.27875 3.31360 3.33356 Alpha virt. eigenvalues -- 3.39487 3.40685 3.46511 3.52284 3.52564 Alpha virt. eigenvalues -- 3.56593 3.66296 3.71329 3.87988 3.92721 Alpha virt. eigenvalues -- 4.17411 4.19639 4.23638 4.26721 4.37371 Alpha virt. eigenvalues -- 4.98086 5.05831 5.26466 5.36257 5.70966 Alpha virt. eigenvalues -- 6.05934 6.77189 6.87486 6.93010 7.00042 Alpha virt. eigenvalues -- 7.00963 7.11375 7.21416 7.24614 7.42504 Alpha virt. eigenvalues -- 7.46942 23.96774 23.98353 24.10975 49.96458 Alpha virt. eigenvalues -- 50.00019 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17365 -19.11500 -10.30529 -10.22734 -10.18362 1 1 C 1S -0.00001 -0.00001 0.00061 -0.00006 0.56293 2 2S 0.00003 0.00005 0.00044 0.00000 0.46305 3 2PX -0.00006 -0.00013 -0.00030 -0.00005 -0.00022 4 2PY -0.00015 0.00001 -0.00030 -0.00005 -0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00015 -0.00013 0.00094 -0.00056 0.02098 7 3PX 0.00056 0.00057 0.00036 0.00037 0.00058 8 3PY 0.00096 0.00015 0.00060 0.00033 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00456 -0.00082 0.00039 0.00389 -0.01156 11 4PX 0.00005 0.00140 0.00093 -0.00043 0.00265 12 4PY 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0.00000 0.00005 0.08355 149 2S 0.00000 0.00038 0.08169 0.16122 150 3S 0.00000 -0.00007 0.01341 0.04094 0.02424 151 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 152 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000 154 9 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 -0.00000 0.00000 0.00000 0.00001 156 3S 0.00000 -0.00000 0.00000 0.00002 0.00003 157 4PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 158 4PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 159 4PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 160 10 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 161 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 162 3S -0.00000 0.00000 0.00000 0.00000 0.00002 163 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 164 4PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 165 4PZ -0.00000 0.00000 0.00000 0.00000 0.00000 166 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 167 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00001 168 3S -0.00000 0.00000 -0.00000 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-0.00183 -0.00706 169 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 170 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 171 4PZ 0.00000 0.00000 -0.00000 0.00006 0.00045 156 157 158 159 160 156 3S 0.02150 157 4PX 0.00000 0.00075 158 4PY 0.00000 0.00000 0.00031 159 4PZ 0.00000 0.00000 0.00000 0.00102 160 10 H 1S -0.00191 0.00001 0.00004 -0.00001 0.08299 161 2S -0.00692 0.00006 0.00041 -0.00011 0.08145 162 3S -0.00378 -0.00004 0.00012 -0.00012 0.01139 163 4PX 0.00000 0.00000 0.00001 0.00001 0.00000 164 4PY -0.00018 0.00001 0.00001 -0.00000 0.00000 165 4PZ 0.00012 0.00001 0.00000 0.00000 0.00000 166 11 H 1S -0.00183 0.00000 0.00000 0.00006 -0.00001 167 2S -0.00706 0.00000 0.00000 0.00045 -0.00060 168 3S -0.00462 0.00000 0.00000 -0.00002 -0.00191 169 4PX 0.00000 -0.00000 -0.00000 0.00000 0.00001 170 4PY 0.00000 -0.00000 0.00000 0.00000 0.00004 171 4PZ -0.00002 0.00000 0.00000 0.00008 -0.00001 161 162 163 164 165 161 2S 0.16122 162 3S 0.03463 0.01556 163 4PX 0.00000 0.00000 0.00042 164 4PY 0.00000 0.00000 0.00000 0.00137 165 4PZ 0.00000 0.00000 0.00000 0.00000 0.00030 166 11 H 1S -0.00056 -0.00163 0.00002 -0.00001 0.00003 167 2S -0.00423 -0.00608 0.00017 -0.00011 0.00030 168 3S -0.00692 -0.00378 0.00000 -0.00018 0.00012 169 4PX 0.00006 -0.00004 0.00000 0.00001 0.00001 170 4PY 0.00041 0.00012 0.00001 0.00001 0.00000 171 4PZ -0.00011 -0.00012 0.00001 -0.00000 0.00000 166 167 168 169 170 166 11 H 1S 0.08201 167 2S 0.08183 0.16488 168 3S 0.01307 0.04084 0.02150 169 4PX 0.00000 0.00000 0.00000 0.00075 170 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 171 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 171 4PZ 0.00102 Gross orbital populations: 1 1 1 C 1S 1.10311 2 2S 0.88538 3 2PX 0.21981 4 2PY 0.22134 5 2PZ 0.22477 6 3S 0.74624 7 3PX 0.49871 8 3PY 0.49355 9 3PZ 0.50139 10 4S 0.46697 11 4PX 0.27936 12 4PY 0.29652 13 4PZ 0.31541 14 5S 0.14831 15 5PX 0.00996 16 5PY 0.00370 17 5PZ 0.00826 18 6D 0 0.00262 19 6D+1 0.00330 20 6D-1 0.00046 21 6D+2 0.00169 22 6D-2 0.00362 23 7D 0 0.00118 24 7D+1 0.00695 25 7D-1 0.00408 26 7D+2 0.00789 27 7D-2 0.01023 28 2 C 1S 1.10371 29 2S 0.88472 30 2PX 0.25552 31 2PY 0.20821 32 2PZ 0.15365 33 3S 0.78831 34 3PX 0.49566 35 3PY 0.45959 36 3PZ 0.36848 37 4S 0.19241 38 4PX -0.02580 39 4PY 0.01255 40 4PZ 0.20750 41 5S -0.08277 42 5PX 0.03720 43 5PY 0.01885 44 5PZ 0.02734 45 6D 0 0.00346 46 6D+1 0.00706 47 6D-1 0.00420 48 6D+2 0.01534 49 6D-2 0.01749 50 7D 0 0.00108 51 7D+1 0.05402 52 7D-1 0.02896 53 7D+2 0.07400 54 7D-2 0.11644 55 3 O 1S 1.08393 56 2S 0.90904 57 2PX 0.31299 58 2PY 0.37679 59 2PZ 0.28276 60 3S 1.01233 61 3PX 0.65343 62 3PY 0.76042 63 3PZ 0.59920 64 4S 0.89687 65 4PX 0.33919 66 4PY 0.58424 67 4PZ 0.49443 68 5S 0.05863 69 5PX -0.00480 70 5PY 0.05121 71 5PZ 0.02257 72 6D 0 0.00051 73 6D+1 0.00072 74 6D-1 0.00004 75 6D+2 0.00142 76 6D-2 0.00081 77 7D 0 0.00169 78 7D+1 0.01232 79 7D-1 0.00071 80 7D+2 0.00617 81 7D-2 0.00747 82 4 O 1S 1.08393 83 2S 0.90898 84 2PX 0.33702 85 2PY 0.27091 86 2PZ 0.36521 87 3S 0.99962 88 3PX 0.70911 89 3PY 0.60925 90 3PZ 0.74814 91 4S 0.86973 92 4PX 0.51248 93 4PY 0.34107 94 4PZ 0.59340 95 5S 0.00308 96 5PX 0.01798 97 5PY -0.04378 98 5PZ 0.00846 99 6D 0 0.00036 100 6D+1 0.00019 101 6D-1 0.00021 102 6D+2 0.00054 103 6D-2 0.00105 104 7D 0 0.00396 105 7D+1 0.00424 106 7D-1 0.00625 107 7D+2 0.00864 108 7D-2 0.01319 109 5 C 1S 1.10331 110 2S 0.88531 111 2PX 0.20738 112 2PY 0.19569 113 2PZ 0.23952 114 3S 0.75817 115 3PX 0.46191 116 3PY 0.43564 117 3PZ 0.52210 118 4S 0.41896 119 4PX 0.21124 120 4PY 0.20478 121 4PZ 0.32680 122 5S 0.02909 123 5PX 0.00941 124 5PY -0.00113 125 5PZ 0.01409 126 6D 0 0.00367 127 6D+1 0.00496 128 6D-1 0.00104 129 6D+2 0.00248 130 6D-2 0.00643 131 7D 0 0.00609 132 7D+1 0.01837 133 7D-1 0.01103 134 7D+2 0.01846 135 7D-2 0.01209 136 6 H 1S 0.28248 137 2S 0.49227 138 3S 0.07317 139 4PX 0.00623 140 4PY 0.01169 141 4PZ 0.00504 142 7 H 1S 0.28089 143 2S 0.48678 144 3S 0.06901 145 4PX 0.00818 146 4PY 0.00374 147 4PZ 0.01195 148 8 H 1S 0.28089 149 2S 0.48678 150 3S 0.06901 151 4PX 0.00818 152 4PY 0.00374 153 4PZ 0.01195 154 9 H 1S 0.27580 155 2S 0.49026 156 3S 0.06746 157 4PX 0.00870 158 4PY 0.00482 159 4PZ 0.01158 160 10 H 1S 0.27890 161 2S 0.48850 162 3S 0.06103 163 4PX 0.00578 164 4PY 0.01443 165 4PZ 0.00495 166 11 H 1S 0.27580 167 2S 0.49026 168 3S 0.06746 169 4PX 0.00870 170 4PY 0.00482 171 4PZ 0.01158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311527 0.100615 0.003049 -0.147454 -0.043320 0.005687 2 C 0.100615 4.891894 0.396845 0.254377 -0.091766 0.008467 3 O 0.003049 0.396845 8.174470 -0.093434 -0.015569 0.002661 4 O -0.147454 0.254377 -0.093434 8.264240 0.197616 -0.049134 5 C -0.043320 -0.091766 -0.015569 0.197616 4.818040 0.403833 6 H 0.005687 0.008467 0.002661 -0.049134 0.403833 0.556816 7 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 8 H 0.000572 -0.004958 -0.002011 -0.031569 0.418250 -0.028704 9 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 10 H 0.460988 -0.079940 0.001265 0.005874 -0.001599 0.000012 11 H 0.386287 -0.021702 -0.000085 0.002138 0.001582 -0.000026 7 8 9 10 11 1 C 0.000572 0.000572 0.386287 0.460988 0.386287 2 C -0.004958 -0.004958 -0.021702 -0.079940 -0.021702 3 O -0.002011 -0.002011 -0.000085 0.001265 -0.000085 4 O -0.031569 -0.031569 0.002138 0.005874 0.002138 5 C 0.418250 0.418250 0.001582 -0.001599 0.001582 6 H -0.028704 -0.028704 -0.000026 0.000012 -0.000026 7 H 0.543116 -0.034182 -0.000044 0.000023 0.000061 8 H -0.034182 0.543116 0.000061 0.000023 -0.000044 9 H -0.000044 0.000061 0.541936 -0.024929 -0.026601 10 H 0.000023 0.000023 -0.024929 0.516801 -0.024929 11 H 0.000061 -0.000044 -0.026601 -0.024929 0.541936 Mulliken charges: 1 1 C -0.464810 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C -0.106897 6 H 0.129119 7 H 0.139447 8 H 0.139447 9 H 0.141384 10 H 0.146413 11 H 0.141384 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035628 2 C 0.572828 3 O -0.465094 4 O -0.373222 5 C 0.301116 Electronic spatial extent (au): = 430.2891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6265 Y= -0.9919 Z= -0.0000 Tot= 1.9051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1592 YY= -26.8098 ZZ= -29.5389 XY= 4.8142 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3232 YY= 3.0262 ZZ= 0.2971 XY= 4.8142 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9884 YYY= -6.7746 ZZZ= -0.0000 XYY= 0.7363 XXY= -2.2553 XXZ= 0.0000 XZZ= -0.3873 YZZ= -0.2989 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4091 YYYY= -321.8155 ZZZZ= -41.7254 XXXY= -36.1118 XXXZ= -0.0000 YYYX= -39.7917 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -88.6473 XXZZ= -32.8239 YYZZ= -66.0094 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -11.3846 N-N= 1.814114800657D+02 E-N=-9.918447757022D+02 KE= 2.674640098548D+02 Symmetry A' KE= 2.549994651646D+02 Symmetry A" KE= 1.246454469015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.173649 29.127928 2 O -19.114996 29.127338 3 O -10.305287 15.958281 4 O -10.227343 15.957902 5 O -10.183623 15.953341 6 O -1.112745 2.518588 7 O -1.025963 2.856441 8 O -0.776177 1.552065 9 O -0.708940 1.565935 10 O -0.574868 1.904520 11 O -0.505969 1.508293 12 O -0.495979 1.352454 13 O -0.485727 2.157911 14 O -0.438920 1.072481 15 O -0.428765 1.476388 16 O -0.409409 1.307666 17 O -0.378908 1.551516 18 O -0.368160 2.104930 19 O -0.315000 2.255820 20 O -0.285375 2.422206 21 V -0.001326 1.988039 22 V 0.001389 0.352299 23 V 0.015287 0.384480 24 V 0.039855 0.337313 25 V 0.041442 0.244472 26 V 0.047951 0.294379 27 V 0.062376 0.294798 28 V 0.068486 0.271015 29 V 0.081176 0.514987 30 V 0.097023 0.293995 31 V 0.107626 0.306404 32 V 0.118778 0.511912 33 V 0.144981 0.712801 34 V 0.147628 0.764625 35 V 0.151519 0.722546 36 V 0.156744 0.942819 37 V 0.181383 0.633199 38 V 0.188783 0.825181 39 V 0.203912 1.010703 40 V 0.225020 1.679019 41 V 0.229334 0.869771 42 V 0.250665 0.803312 43 V 0.252716 0.727657 44 V 0.270491 0.577768 45 V 0.282436 0.697819 46 V 0.302161 1.003945 47 V 0.319958 1.442218 48 V 0.326474 0.812024 49 V 0.336964 1.649721 50 V 0.354193 0.884717 51 V 0.409191 0.919268 52 V 0.414599 0.852798 53 V 0.442499 1.240250 54 V 0.454336 1.758451 55 V 0.465043 1.068933 56 V 0.516873 1.928931 57 V 0.521960 1.387642 58 V 0.539053 1.462453 59 V 0.558344 1.488960 60 V 0.572936 1.504025 61 V 0.586795 1.487703 62 V 0.599319 1.543401 63 V 0.614132 2.159771 64 V 0.651384 1.761761 65 V 0.661078 1.724750 66 V 0.681273 1.841892 67 V 0.709098 1.948672 68 V 0.760922 1.469573 69 V 0.776077 2.152465 70 V 0.789821 1.531318 71 V 0.815254 2.050264 72 V 0.860590 1.834494 73 V 0.910816 1.638880 74 V 0.941211 1.667829 75 V 0.966914 1.863207 76 V 1.010977 1.992158 77 V 1.022177 1.906271 78 V 1.077438 1.905649 79 V 1.094498 2.178887 80 V 1.103672 2.011798 81 V 1.155360 2.066517 82 V 1.160228 1.985877 83 V 1.169692 2.059602 84 V 1.174124 2.619442 85 V 1.199738 2.346473 86 V 1.221756 2.482501 87 V 1.277785 2.360448 88 V 1.345212 2.527290 89 V 1.427285 2.903467 90 V 1.432600 2.092608 91 V 1.439076 2.094290 92 V 1.447972 3.041647 93 V 1.539619 2.409434 94 V 1.562278 2.390501 95 V 1.592172 3.599497 96 V 1.667072 3.833492 97 V 1.676132 2.765283 98 V 1.684729 2.454042 99 V 1.816020 2.832050 100 V 1.848366 2.902845 101 V 1.874318 2.857353 102 V 1.921078 2.914634 103 V 1.938788 2.832818 104 V 1.970829 3.102770 105 V 2.045513 3.312653 106 V 2.058123 3.250885 107 V 2.152187 3.912127 108 V 2.169115 3.816055 109 V 2.197854 3.927564 110 V 2.228877 3.617879 111 V 2.240237 4.050306 112 V 2.273587 3.997383 113 V 2.318348 4.126929 114 V 2.355998 3.149603 115 V 2.359761 4.304719 116 V 2.390382 3.189631 117 V 2.465561 3.436815 118 V 2.496363 3.559543 119 V 2.563859 4.072768 120 V 2.614082 4.421192 121 V 2.627421 4.048307 122 V 2.665863 3.973976 123 V 2.682768 4.014155 124 V 2.733811 4.175259 125 V 2.830830 4.654687 126 V 2.842085 5.933574 127 V 2.972176 4.713703 128 V 3.108193 6.138726 129 V 3.111547 5.684013 130 V 3.173283 5.836312 131 V 3.198276 5.799638 132 V 3.247489 5.396643 133 V 3.278746 5.868714 134 V 3.313600 5.693782 135 V 3.333556 5.123096 136 V 3.394867 5.534467 137 V 3.406848 5.184470 138 V 3.465106 5.628767 139 V 3.522844 5.909893 140 V 3.525641 5.258925 141 V 3.565929 6.684996 142 V 3.662961 6.203041 143 V 3.713286 5.829808 144 V 3.879879 6.652136 145 V 3.927213 6.607978 146 V 4.174107 6.201326 147 V 4.196388 6.248518 148 V 4.236382 6.316867 149 V 4.267208 6.520738 150 V 4.373706 7.422908 151 V 4.980864 11.773691 152 V 5.058314 11.808944 153 V 5.264655 11.884838 154 V 5.362566 11.736259 155 V 5.709655 12.121121 156 V 6.059338 12.232568 157 V 6.771887 10.187497 158 V 6.874856 10.311103 159 V 6.930104 10.375175 160 V 7.000419 10.426248 161 V 7.009629 10.469998 162 V 7.113750 10.527394 163 V 7.214159 10.660281 164 V 7.246141 10.693639 165 V 7.425038 10.871119 166 V 7.469421 10.979401 167 V 23.967736 60.374609 168 V 23.983532 60.373571 169 V 24.109754 60.485130 170 V 49.964578 123.697627 171 V 50.000190 123.688084 Total kinetic energy from orbitals= 2.674640098548D+02 ******************************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 /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C3H6O2 methyl formate Storage needed: 88527 in NPA, 117625 in NBO ( 104856885 available) GSVD: LWork= 8847 too small for GESVD, short by 31050 words or 31050 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99927 -10.04444 2 C 1 S Val( 2S) 1.11957 -0.27938 3 C 1 S Ryd( 4S) 0.00044 1.05870 4 C 1 S Ryd( 3S) 0.00019 0.65198 5 C 1 S Ryd( 5S) 0.00000 23.37108 6 C 1 px Val( 2p) 1.15313 -0.11882 7 C 1 px Ryd( 4p) 0.00176 0.61842 8 C 1 px Ryd( 3p) 0.00015 0.32592 9 C 1 px Ryd( 5p) 0.00004 2.93688 10 C 1 py Val( 2p) 1.16368 -0.11760 11 C 1 py Ryd( 4p) 0.00212 0.65482 12 C 1 py Ryd( 3p) 0.00032 0.28467 13 C 1 py Ryd( 5p) 0.00007 3.03407 14 C 1 pz Val( 2p) 1.21865 -0.11995 15 C 1 pz Ryd( 4p) 0.00022 0.56765 16 C 1 pz Ryd( 3p) 0.00009 0.24523 17 C 1 pz Ryd( 5p) 0.00003 2.98667 18 C 1 dxy Ryd( 3d) 0.00226 1.77816 19 C 1 dxy Ryd( 4d) 0.00009 3.20529 20 C 1 dxz Ryd( 3d) 0.00116 1.55219 21 C 1 dxz Ryd( 4d) 0.00009 3.14727 22 C 1 dyz Ryd( 3d) 0.00077 1.22755 23 C 1 dyz Ryd( 4d) 0.00012 2.85813 24 C 1 dx2y2 Ryd( 3d) 0.00077 1.47253 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.08649 26 C 1 dz2 Ryd( 3d) 0.00128 1.59784 27 C 1 dz2 Ryd( 4d) 0.00005 3.17632 28 C 2 S Cor( 1S) 1.99947 -10.18992 29 C 2 S Val( 2S) 0.77807 -0.14814 30 C 2 S Ryd( 3S) 0.00346 0.76759 31 C 2 S Ryd( 4S) 0.00015 2.19682 32 C 2 S Ryd( 5S) 0.00005 21.10155 33 C 2 px Val( 2p) 0.83030 -0.01996 34 C 2 px Ryd( 4p) 0.01807 1.19872 35 C 2 px Ryd( 3p) 0.00076 0.41052 36 C 2 px Ryd( 5p) 0.00014 2.34434 37 C 2 py Val( 2p) 0.78580 -0.04172 38 C 2 py Ryd( 4p) 0.00687 1.26547 39 C 2 py Ryd( 3p) 0.00062 0.44186 40 C 2 py Ryd( 5p) 0.00015 2.26725 41 C 2 pz Val( 2p) 0.74843 -0.13167 42 C 2 pz Ryd( 4p) 0.00145 0.76381 43 C 2 pz Ryd( 3p) 0.00036 0.32827 44 C 2 pz Ryd( 5p) 0.00028 2.39391 45 C 2 dxy Ryd( 4d) 0.00219 3.37700 46 C 2 dxy Ryd( 3d) 0.00004 3.21788 47 C 2 dxz Ryd( 4d) 0.00151 2.80449 48 C 2 dxz Ryd( 3d) 0.00007 2.47468 49 C 2 dyz Ryd( 4d) 0.00092 2.68376 50 C 2 dyz Ryd( 3d) 0.00005 2.35654 51 C 2 dx2y2 Ryd( 4d) 0.00167 3.42058 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.01756 53 C 2 dz2 Ryd( 4d) 0.00028 2.89861 54 C 2 dz2 Ryd( 3d) 0.00016 2.54611 55 O 3 S Cor( 1S) 1.99973 -18.84345 56 O 3 S Val( 2S) 1.70021 -0.89825 57 O 3 S Ryd( 3S) 0.00055 1.22394 58 O 3 S Ryd( 4S) 0.00015 1.77491 59 O 3 S Ryd( 5S) 0.00000 49.53928 60 O 3 px Val( 2p) 1.59385 -0.30755 61 O 3 px Ryd( 3p) 0.00109 0.64260 62 O 3 px Ryd( 4p) 0.00009 1.59039 63 O 3 px Ryd( 5p) 0.00007 5.17369 64 O 3 py Val( 2p) 1.83193 -0.26951 65 O 3 py Ryd( 3p) 0.00253 0.70705 66 O 3 py Ryd( 4p) 0.00006 1.23334 67 O 3 py Ryd( 5p) 0.00001 4.95197 68 O 3 pz Val( 2p) 1.45383 -0.25720 69 O 3 pz Ryd( 3p) 0.00091 0.57388 70 O 3 pz Ryd( 4p) 0.00003 1.11262 71 O 3 pz Ryd( 5p) 0.00001 4.75728 72 O 3 dxy Ryd( 3d) 0.00679 1.84890 73 O 3 dxy Ryd( 4d) 0.00008 6.99397 74 O 3 dxz Ryd( 3d) 0.00593 1.60462 75 O 3 dxz Ryd( 4d) 0.00004 6.87592 76 O 3 dyz Ryd( 3d) 0.00044 1.49430 77 O 3 dyz Ryd( 4d) 0.00000 6.75125 78 O 3 dx2y2 Ryd( 3d) 0.00703 1.98928 79 O 3 dx2y2 Ryd( 4d) 0.00004 6.99765 80 O 3 dz2 Ryd( 3d) 0.00243 1.71796 81 O 3 dz2 Ryd( 4d) 0.00001 6.86607 82 O 4 S Cor( 1S) 1.99972 -18.97404 83 O 4 S Val( 2S) 1.62828 -0.89828 84 O 4 S Ryd( 3S) 0.00207 1.12917 85 O 4 S Ryd( 4S) 0.00051 1.30496 86 O 4 S Ryd( 5S) 0.00000 49.55994 87 O 4 px Val( 2p) 1.71786 -0.34827 88 O 4 px Ryd( 3p) 0.00227 0.72577 89 O 4 px Ryd( 4p) 0.00033 0.92158 90 O 4 px Ryd( 5p) 0.00008 5.10284 91 O 4 py Val( 2p) 1.40087 -0.33158 92 O 4 py Ryd( 3p) 0.00199 0.98312 93 O 4 py Ryd( 4p) 0.00051 0.99770 94 O 4 py Ryd( 5p) 0.00008 5.21728 95 O 4 pz Val( 2p) 1.79563 -0.33226 96 O 4 pz Ryd( 3p) 0.00275 0.54385 97 O 4 pz Ryd( 4p) 0.00030 0.84782 98 O 4 pz Ryd( 5p) 0.00000 4.94001 99 O 4 dxy Ryd( 3d) 0.00456 2.06676 100 O 4 dxy Ryd( 4d) 0.00005 7.09135 101 O 4 dxz Ryd( 3d) 0.00252 1.48226 102 O 4 dxz Ryd( 4d) 0.00002 6.76879 103 O 4 dyz Ryd( 3d) 0.00068 1.53360 104 O 4 dyz Ryd( 4d) 0.00008 6.79830 105 O 4 dx2y2 Ryd( 3d) 0.00313 1.77842 106 O 4 dx2y2 Ryd( 4d) 0.00009 6.95082 107 O 4 dz2 Ryd( 3d) 0.00273 1.73713 108 O 4 dz2 Ryd( 4d) 0.00000 6.86448 109 C 5 S Cor( 1S) 1.99925 -10.10376 110 C 5 S Val( 2S) 1.09113 -0.28525 111 C 5 S Ryd( 4S) 0.00213 0.84215 112 C 5 S Ryd( 3S) 0.00016 0.75349 113 C 5 S Ryd( 5S) 0.00000 23.33014 114 C 5 px Val( 2p) 0.97555 -0.09794 115 C 5 px Ryd( 4p) 0.00342 0.66507 116 C 5 px Ryd( 3p) 0.00021 0.29515 117 C 5 px Ryd( 5p) 0.00008 2.84355 118 C 5 py Val( 2p) 0.93056 -0.10256 119 C 5 py Ryd( 4p) 0.00265 0.82282 120 C 5 py Ryd( 3p) 0.00021 0.30680 121 C 5 py Ryd( 5p) 0.00006 2.80384 122 C 5 pz Val( 2p) 1.19958 -0.11823 123 C 5 pz Ryd( 4p) 0.00032 0.65294 124 C 5 pz Ryd( 3p) 0.00014 0.25061 125 C 5 pz Ryd( 5p) 0.00003 2.79880 126 C 5 dxy Ryd( 4d) 0.00119 3.04748 127 C 5 dxy Ryd( 3d) 0.00007 2.44266 128 C 5 dxz Ryd( 4d) 0.00109 2.79868 129 C 5 dxz Ryd( 3d) 0.00003 2.19327 130 C 5 dyz Ryd( 4d) 0.00039 2.53787 131 C 5 dyz Ryd( 3d) 0.00017 2.25288 132 C 5 dx2y2 Ryd( 4d) 0.00071 2.62435 133 C 5 dx2y2 Ryd( 3d) 0.00010 2.38842 134 C 5 dz2 Ryd( 4d) 0.00075 2.79524 135 C 5 dz2 Ryd( 3d) 0.00008 2.47401 136 H 6 S Val( 1S) 0.81475 0.00632 137 H 6 S Ryd( 2S) 0.00029 0.70173 138 H 6 S Ryd( 3S) 0.00012 2.01714 139 H 6 px Ryd( 2p) 0.00024 2.04158 140 H 6 py Ryd( 2p) 0.00038 2.59317 141 H 6 pz Ryd( 2p) 0.00010 1.80461 142 H 7 S Val( 1S) 0.81259 0.00899 143 H 7 S Ryd( 2S) 0.00072 0.72613 144 H 7 S Ryd( 3S) 0.00011 2.04220 145 H 7 px Ryd( 2p) 0.00021 2.19393 146 H 7 py Ryd( 2p) 0.00018 1.87295 147 H 7 pz Ryd( 2p) 0.00038 2.45282 148 H 8 S Val( 1S) 0.81259 0.00899 149 H 8 S Ryd( 2S) 0.00072 0.72613 150 H 8 S Ryd( 3S) 0.00011 2.04220 151 H 8 px Ryd( 2p) 0.00021 2.19393 152 H 8 py Ryd( 2p) 0.00018 1.87295 153 H 8 pz Ryd( 2p) 0.00038 2.45282 154 H 9 S Val( 1S) 0.77176 0.01758 155 H 9 S Ryd( 2S) 0.00091 0.61181 156 H 9 S Ryd( 3S) 0.00010 2.13538 157 H 9 px Ryd( 2p) 0.00015 2.24447 158 H 9 py Ryd( 2p) 0.00013 1.97197 159 H 9 pz Ryd( 2p) 0.00019 2.48335 160 H 10 S Val( 1S) 0.77529 0.02957 161 H 10 S Ryd( 2S) 0.00063 0.75658 162 H 10 S Ryd( 3S) 0.00009 1.99269 163 H 10 px Ryd( 2p) 0.00014 2.10142 164 H 10 py Ryd( 2p) 0.00022 2.75633 165 H 10 pz Ryd( 2p) 0.00012 1.89179 166 H 11 S Val( 1S) 0.77176 0.01758 167 H 11 S Ryd( 2S) 0.00091 0.61181 168 H 11 S Ryd( 3S) 0.00010 2.13538 169 H 11 px Ryd( 2p) 0.00015 2.24447 170 H 11 py Ryd( 2p) 0.00013 1.97197 171 H 11 pz Ryd( 2p) 0.00019 2.48335 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66643 1.99927 4.65502 0.01214 6.66643 C 2 0.81864 1.99947 3.14260 0.03930 5.18136 O 3 -0.60782 1.99973 6.57982 0.02827 8.60782 O 4 -0.56711 1.99972 6.54264 0.02475 8.56711 C 5 -0.21005 1.99925 4.19681 0.01399 6.21005 H 6 0.18411 0.00000 0.81475 0.00114 0.81589 H 7 0.18581 0.00000 0.81259 0.00160 0.81419 H 8 0.18581 0.00000 0.81259 0.00160 0.81419 H 9 0.22677 0.00000 0.77176 0.00147 0.77323 H 10 0.22350 0.00000 0.77529 0.00121 0.77650 H 11 0.22677 0.00000 0.77176 0.00147 0.77323 ======================================================================= * Total * 0.00000 9.99744 29.87563 0.12693 40.00000 Natural Population -------------------------------------------------------- Core 9.99744 ( 99.9744% of 10) Valence 29.87563 ( 99.5854% of 30) Natural Minimal Basis 39.87307 ( 99.6827% of 40) Natural Rydberg Basis 0.12693 ( 0.3173% of 40) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.78)2p( 2.36)4p( 0.03)4d( 0.01) O 3 [core]2S( 1.70)2p( 4.88)3d( 0.02) O 4 [core]2S( 1.63)2p( 4.91)3p( 0.01)3d( 0.01) C 5 [core]2S( 1.09)2p( 3.11)4p( 0.01) H 6 1S( 0.81) H 7 1S( 0.81) H 8 1S( 0.81) H 9 1S( 0.77) H 10 1S( 0.78) H 11 1S( 0.77) 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 39.18310 0.81690 5 12 0 3 3 2 0.16 2(2) 1.90 38.33862 1.66138 5 13 0 2 2 2 1.02 3(3) 1.90 38.83111 1.16889 5 12 0 3 3 2 0.16 4(4) 1.90 38.33862 1.66138 5 13 0 2 2 2 1.02 5(5) 1.90 38.83111 1.16889 5 12 0 3 3 2 0.16 6(6) 1.90 38.33862 1.66138 5 13 0 2 2 2 1.02 7(7) 1.90 38.83111 1.16889 5 12 0 3 3 2 0.16 8(8) 1.90 38.33862 1.66138 5 13 0 2 2 2 1.02 9(9) 1.90 38.83111 1.16889 5 12 0 3 3 2 0.16 10(1) 1.80 38.93051 1.06949 5 12 0 3 2 3 0.16 11(2) 1.80 38.93491 1.06509 5 12 0 3 1 2 0.75 12(3) 1.80 38.93051 1.06949 5 12 0 3 2 3 0.16 13(4) 1.80 38.93491 1.06509 5 12 0 3 1 2 0.75 14(5) 1.80 38.93051 1.06949 5 12 0 3 2 3 0.16 15(6) 1.80 38.93491 1.06509 5 12 0 3 1 2 0.75 16(7) 1.80 38.93051 1.06949 5 12 0 3 2 3 0.16 17(8) 1.80 38.93491 1.06509 5 12 0 3 1 2 0.75 18(9) 1.80 38.93051 1.06949 5 12 0 3 2 3 0.16 19(1) 1.70 39.46665 0.53335 5 11 0 4 0 2 0.16 20(2) 1.70 39.46665 0.53335 5 11 0 4 0 2 0.16 21(1) 1.60 39.46665 0.53335 5 11 0 4 0 2 0.16 22(2) 1.60 39.46665 0.53335 5 11 0 4 0 2 0.16 23(1) 1.50 39.46665 0.53335 5 11 0 4 0 2 0.16 24(2) 1.50 39.46665 0.53335 5 11 0 4 0 2 0.16 25(1) 1.70 39.46665 0.53335 5 11 0 4 0 2 0.16 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99743 ( 99.974% of 10) Valence Lewis 29.46922 ( 98.231% of 30) ================== ============================ Total Lewis 39.46665 ( 98.667% of 40) ----------------------------------------------------- Valence non-Lewis 0.46800 ( 1.170% of 40) Rydberg non-Lewis 0.06535 ( 0.163% of 40) ================== ============================ Total non-Lewis 0.53335 ( 1.333% of 40) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98335) BD ( 1) C 1 - C 2 ( 50.70%) 0.7120* C 1 s( 27.10%)p 2.68( 72.73%)d 0.01( 0.17%) 0.0003 0.5204 -0.0106 -0.0075 0.0003 -0.6359 0.0100 0.0053 0.0024 -0.5680 0.0097 0.0058 0.0037 0.0000 0.0000 -0.0000 0.0000 0.0381 -0.0024 0.0000 0.0000 -0.0000 0.0000 -0.0003 0.0020 -0.0169 -0.0017 ( 49.30%) 0.7022* C 2 s( 38.48%)p 1.60( 61.48%)d 0.00( 0.04%) -0.0002 0.6199 0.0223 0.0000 0.0012 0.5630 0.0127 -0.0128 -0.0046 0.5453 0.0104 -0.0102 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0178 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0043 0.0007 -0.0013 0.0050 2. (1.97422) BD ( 1) C 1 - H 9 ( 61.06%) 0.7814* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) -0.0001 0.4899 0.0016 0.0021 -0.0002 0.4976 -0.0044 0.0029 0.0001 -0.1093 -0.0097 0.0028 0.0004 -0.7066 -0.0060 0.0003 -0.0019 -0.0041 -0.0018 -0.0211 -0.0052 0.0144 -0.0026 0.0065 0.0012 0.0157 0.0027 ( 38.94%) 0.6240* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 -0.0084 0.0026 0.0117 3. (1.98703) BD ( 1) C 1 - H 10 ( 61.09%) 0.7816* C 1 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) -0.0001 0.4990 0.0043 0.0030 0.0002 -0.3136 -0.0115 0.0031 0.0002 0.8073 -0.0007 0.0050 0.0010 0.0000 0.0000 -0.0000 0.0000 -0.0182 -0.0052 0.0000 0.0000 -0.0000 0.0000 -0.0124 -0.0049 -0.0169 -0.0016 ( 38.91%) 0.6238* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0001 0.0003 0.0066 -0.0138 0.0000 4. (1.97422) BD ( 1) C 1 - H 11 ( 61.06%) 0.7814* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) -0.0001 0.4899 0.0016 0.0021 -0.0002 0.4976 -0.0044 0.0029 0.0001 -0.1093 -0.0097 0.0028 0.0004 0.7066 0.0060 -0.0003 0.0019 -0.0041 -0.0018 0.0211 0.0052 -0.0144 0.0026 0.0065 0.0012 0.0157 0.0027 ( 38.94%) 0.6240* H 11 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0004 0.0002 -0.0084 0.0026 -0.0117 5. (1.99755) BD ( 1) C 2 - O 3 ( 34.65%) 0.5886* C 2 s( 34.30%)p 1.91( 65.59%)d 0.00( 0.11%) 0.0001 0.5847 -0.0344 -0.0040 -0.0035 -0.7926 0.0581 0.0057 0.0030 0.1544 -0.0214 -0.0006 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0033 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0052 -0.0128 0.0064 ( 65.35%) 0.8084* O 3 s( 41.65%)p 1.39( 57.79%)d 0.01( 0.57%) 0.0000 0.6452 -0.0123 -0.0007 -0.0002 0.7403 -0.0158 0.0001 -0.0026 -0.1720 0.0030 0.0014 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0579 0.0038 -0.0365 -0.0023 6. (1.99041) BD ( 2) C 2 - O 3 ( 29.94%) 0.5472* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0309 0.0130 0.0160 0.0000 0.0000 -0.0415 -0.0071 0.0062 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 70.06%) 0.8370* O 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0091 0.0029 -0.0023 0.0000 0.0000 0.0624 0.0006 -0.0160 0.0001 0.0000 0.0000 0.0000 0.0000 7. (1.99388) BD ( 1) C 2 - O 4 ( 30.82%) 0.5551* C 2 s( 27.28%)p 2.66( 72.58%)d 0.01( 0.15%) 0.0000 0.5222 0.0028 0.0049 0.0005 0.2216 -0.0329 -0.0001 -0.0049 -0.8214 0.0276 0.0084 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0037 -0.0141 0.0075 ( 69.18%) 0.8318* O 4 s( 32.51%)p 2.07( 67.20%)d 0.01( 0.29%) -0.0000 0.5702 -0.0059 0.0053 -0.0001 -0.2938 -0.0015 -0.0027 0.0031 0.7650 -0.0163 -0.0101 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0406 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0016 -0.0284 -0.0006 8. (1.99124) BD ( 1) O 4 - C 5 ( 69.16%) 0.8316* O 4 s( 28.13%)p 2.55( 71.64%)d 0.01( 0.23%) -0.0001 0.5298 -0.0248 -0.0003 0.0000 -0.5799 -0.0072 0.0113 0.0025 -0.6158 0.0253 0.0104 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0332 0.0026 0.0000 0.0000 0.0000 0.0000 0.0210 -0.0001 -0.0278 0.0008 ( 30.84%) 0.5554* C 5 s( 21.11%)p 3.73( 78.74%)d 0.01( 0.15%) 0.0001 0.4574 -0.0435 0.0003 -0.0007 0.5861 0.0546 0.0008 -0.0014 0.6636 0.0181 0.0122 -0.0056 0.0000 0.0000 0.0000 -0.0000 0.0318 -0.0059 0.0000 0.0000 0.0000 -0.0000 -0.0010 0.0018 -0.0208 0.0008 9. (1.99292) BD ( 1) C 5 - H 6 ( 59.37%) 0.7705* C 5 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0001 -0.5076 -0.0005 -0.0042 -0.0003 -0.4419 0.0080 0.0020 -0.0010 0.7391 -0.0090 -0.0026 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0200 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0097 0.0026 0.0086 -0.0054 ( 40.63%) 0.6375* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0001 -0.0002 0.0116 -0.0205 0.0000 10. (1.99492) BD ( 1) C 5 - H 7 ( 59.65%) 0.7723* C 5 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) 0.0000 0.5160 0.0107 -0.0021 -0.0000 -0.4780 -0.0038 -0.0008 0.0013 0.0684 -0.0107 0.0036 -0.0006 0.7068 -0.0088 -0.0009 0.0024 -0.0051 -0.0003 -0.0181 0.0034 0.0011 -0.0042 0.0067 0.0003 0.0129 -0.0029 ( 40.35%) 0.6352* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0018 -0.0001 0.0139 -0.0019 -0.0177 11. (1.99492) BD ( 1) C 5 - H 8 ( 59.65%) 0.7723* C 5 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) 0.0000 0.5160 0.0107 -0.0021 -0.0000 -0.4780 -0.0038 -0.0008 0.0013 0.0684 -0.0107 0.0036 -0.0006 -0.7068 0.0088 0.0009 -0.0024 -0.0051 -0.0003 0.0181 -0.0034 -0.0011 0.0042 0.0067 0.0003 0.0129 -0.0029 ( 40.35%) 0.6352* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0018 -0.0001 0.0139 -0.0019 0.0177 12. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 13. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 14. (1.99973) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 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 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 15. (1.99972) CR ( 1) O 4 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 16. (1.99925) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 17. (1.97803) LP ( 1) O 3 s( 58.30%)p 0.71( 41.59%)d 0.00( 0.11%) -0.0005 0.7635 0.0069 0.0006 0.0001 -0.6257 0.0027 -0.0009 -0.0042 0.1560 0.0013 0.0011 0.0009 0.0000 0.0000 0.0000 0.0000 0.0140 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.0004 0.0180 0.0005 18. (1.85174) LP ( 2) O 3 s( 0.01%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0001 0.0079 0.0021 -0.0020 -0.0001 -0.2326 -0.0042 -0.0007 -0.0001 -0.9707 -0.0125 0.0028 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0515 0.0024 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 0.0009 -0.0010 0.0003 19. (1.96571) LP ( 1) O 4 s( 39.37%)p 1.54( 60.50%)d 0.00( 0.14%) -0.0002 0.6272 0.0176 -0.0052 0.0001 0.7576 0.0095 0.0022 0.0032 -0.1756 -0.0029 -0.0052 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0175 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0284 0.0021 0.0153 -0.0003 20. (1.79907) LP ( 2) O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0099 0.0119 -0.0002 0.0000 0.0000 -0.0362 0.0010 0.0188 -0.0003 0.0000 0.0000 0.0000 0.0000 21. (0.00273) RY*( 1) C 1 s( 0.78%)p99.99( 94.93%)d 5.54( 4.30%) 0.0000 0.0006 -0.0449 0.0753 0.0088 0.0069 -0.5818 -0.0614 0.0348 -0.0022 0.7766 0.0321 -0.0407 0.0000 0.0000 -0.0000 0.0000 0.0599 -0.0390 0.0000 0.0000 -0.0000 0.0000 0.1260 -0.1329 0.0424 -0.0501 22. (0.00134) RY*( 2) C 1 s( 16.47%)p 2.94( 48.43%)d 2.13( 35.10%) -0.0000 -0.0050 0.4057 -0.0059 0.0050 -0.0041 -0.6064 -0.0135 -0.0546 -0.0127 -0.3306 -0.0493 0.0384 -0.0000 -0.0000 0.0000 -0.0000 0.1646 -0.1170 -0.0000 -0.0000 0.0000 -0.0000 -0.5238 0.1843 0.0267 -0.0348 23. (0.00051) RY*( 3) C 1 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0073 0.4169 -0.3982 0.1660 -0.0000 -0.0000 0.0841 0.1952 0.6932 -0.3380 0.0000 0.0000 0.0000 0.0000 24. (0.00047) RY*( 4) C 1 s( 29.85%)p 1.61( 48.02%)d 0.74( 22.12%) -0.0000 -0.0021 0.4257 -0.3425 -0.0033 -0.0100 -0.1230 -0.1828 0.0010 -0.0085 -0.1048 0.6471 -0.0425 -0.0000 -0.0000 0.0000 -0.0000 -0.2250 0.1758 -0.0000 -0.0000 0.0000 -0.0000 0.3451 -0.0482 -0.0532 0.1243 25. (0.00033) RY*( 5) C 1 s( 5.34%)p 8.84( 47.20%)d 8.89( 47.46%) -0.0000 0.0007 -0.1086 0.2031 0.0177 -0.0211 -0.3761 0.3932 -0.0001 -0.0261 -0.2930 -0.2385 -0.1793 -0.0000 -0.0000 0.0000 -0.0000 -0.5841 0.1342 -0.0000 -0.0000 0.0000 -0.0000 0.2335 -0.2257 -0.0874 0.0480 26. (0.00022) RY*( 6) C 1 s( 0.00%)p 1.00( 27.83%)d 2.59( 72.17%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0325 -0.4915 0.1496 -0.1155 -0.0000 -0.0000 -0.6527 -0.0987 0.2999 -0.4428 0.0000 0.0000 0.0000 0.0000 27. (0.00012) RY*( 7) C 1 s( 18.16%)p 3.22( 58.55%)d 1.28( 23.29%) 0.0000 0.0038 0.3032 -0.2951 0.0509 0.0165 0.1613 0.2595 -0.4275 -0.0001 0.2614 -0.2624 -0.4147 0.0000 0.0000 -0.0000 0.0000 0.0406 0.0713 0.0000 0.0000 -0.0000 0.0000 -0.0868 0.0921 -0.4037 0.2172 28. (0.00002) RY*( 8) C 1 s( 12.00%)p 4.74( 56.84%)d 2.60( 31.16%) 29. (0.00001) RY*( 9) C 1 s( 8.14%)p 6.66( 54.26%)d 4.62( 37.60%) 30. (0.00001) RY*(10) C 1 s( 7.51%)p10.30( 77.41%)d 2.01( 15.08%) 31. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 96.54%)d 0.04( 3.46%) 32. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 33. (0.00000) RY*(13) C 1 s( 11.20%)p 6.12( 68.57%)d 1.81( 20.23%) 34. (0.00000) RY*(14) C 1 s( 0.52%)p 4.81( 2.50%)d99.99( 96.98%) 35. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 35.34%)d 1.83( 64.66%) 36. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 4.38%)d21.86( 95.62%) 37. (0.00000) RY*(17) C 1 s( 99.04%)p 0.00( 0.41%)d 0.01( 0.54%) 38. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 39. (0.00000) RY*(19) C 1 s( 84.71%)p 0.05( 4.39%)d 0.13( 10.90%) 40. (0.00000) RY*(20) C 1 s( 1.45%)p 1.77( 2.57%)d66.19( 95.98%) 41. (0.00000) RY*(21) C 1 s( 1.60%)p20.96( 33.56%)d40.50( 64.84%) 42. (0.00000) RY*(22) C 1 s( 3.23%)p 0.83( 2.67%)d29.17( 94.11%) 43. (0.01941) RY*( 1) C 2 s( 7.67%)p11.96( 91.79%)d 0.07( 0.54%) -0.0000 0.0200 0.2758 -0.0146 -0.0057 -0.0631 -0.8732 0.0356 0.0201 0.0472 0.3830 0.0237 -0.0156 -0.0000 -0.0000 -0.0000 -0.0000 -0.0405 -0.0117 -0.0000 -0.0000 -0.0000 -0.0000 -0.0438 0.0255 -0.0207 -0.0252 44. (0.00579) RY*( 2) C 2 s( 6.58%)p10.99( 72.30%)d 3.21( 21.12%) -0.0000 0.0162 0.2559 -0.0006 -0.0083 0.0035 -0.2867 0.1234 0.0529 -0.0243 -0.7576 -0.2097 0.0660 -0.0000 -0.0000 -0.0000 -0.0000 0.3066 -0.0260 -0.0000 -0.0000 -0.0000 -0.0000 0.3330 -0.0331 0.0656 0.0143 45. (0.00225) RY*( 3) C 2 s( 1.26%)p20.48( 25.83%)d57.81( 72.90%) 0.0000 0.0005 0.0967 0.0452 -0.0351 0.0150 -0.0672 0.2783 -0.0474 0.0259 -0.3575 0.2100 -0.0364 -0.0000 -0.0000 -0.0000 -0.0000 -0.8380 0.0392 -0.0000 -0.0000 -0.0000 -0.0000 -0.1248 0.0115 -0.0211 0.0955 46. (0.00220) RY*( 4) C 2 s( 0.00%)p 1.00( 8.58%)d10.65( 91.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.2424 0.1531 0.0552 0.0000 0.0000 0.7184 0.1581 -0.6078 -0.0607 0.0000 0.0000 0.0000 0.0000 47. (0.00113) RY*( 5) C 2 s( 8.41%)p 5.14( 43.22%)d 5.75( 48.37%) -0.0000 0.0074 0.2296 -0.1766 -0.0128 -0.0232 -0.0290 -0.4788 0.1682 0.0087 -0.3028 0.2808 -0.0508 -0.0000 -0.0000 -0.0000 -0.0000 0.1373 -0.0669 -0.0000 -0.0000 -0.0000 -0.0000 -0.6646 0.0076 -0.0707 -0.1165 48. (0.00105) RY*( 6) C 2 s( 0.00%)p 1.00( 55.32%)d 0.81( 44.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 -0.6672 0.1833 -0.2694 0.0000 0.0000 0.5198 0.1199 0.3949 0.0791 0.0000 0.0000 0.0000 0.0000 49. (0.00043) RY*( 7) C 2 s( 47.24%)p 0.98( 46.20%)d 0.14( 6.56%) -0.0000 -0.0094 0.6743 -0.0646 -0.1157 -0.0173 0.2757 -0.2169 0.0959 -0.0127 0.1874 -0.4331 0.3265 0.0000 0.0000 0.0000 0.0000 -0.2240 0.0010 0.0000 0.0000 0.0000 0.0000 0.0623 -0.0515 0.0250 0.0908 50. (0.00026) RY*( 8) C 2 s( 29.48%)p 1.94( 57.10%)d 0.46( 13.42%) -0.0000 -0.0027 0.4907 -0.1819 -0.1447 -0.0054 0.2253 0.4034 -0.2454 -0.0106 0.1115 0.5130 -0.1466 0.0000 0.0000 0.0000 0.0000 0.2390 -0.0022 0.0000 0.0000 0.0000 0.0000 0.1301 -0.0277 -0.2005 -0.1384 51. (0.00016) RY*( 9) C 2 s( 0.00%)p 1.00( 53.80%)d 0.86( 46.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.3680 -0.6340 0.0240 0.0000 0.0000 0.3046 0.2478 0.3731 0.4107 0.0000 0.0000 0.0000 0.0000 52. (0.00012) RY*(10) C 2 s( 62.65%)p 0.19( 11.80%)d 0.41( 25.55%) -0.0000 -0.0040 0.1254 0.6853 -0.3756 -0.0129 0.0280 0.0643 -0.0617 0.0036 -0.0028 -0.1135 -0.3102 0.0000 0.0000 0.0000 0.0000 0.1637 0.1224 0.0000 0.0000 0.0000 0.0000 -0.2515 -0.0290 -0.0961 0.3746 53. (0.00003) RY*(11) C 2 s( 43.36%)p 0.27( 11.79%)d 1.03( 44.85%) 54. (0.00003) RY*(12) C 2 s( 9.88%)p 5.75( 56.82%)d 3.37( 33.31%) 55. (0.00001) RY*(13) C 2 s( 6.66%)p12.63( 84.15%)d 1.38( 9.19%) 56. (0.00000) RY*(14) C 2 s( 1.89%)p 0.09( 0.16%)d51.72( 97.94%) 57. (0.00000) RY*(15) C 2 s( 5.34%)p17.36( 92.80%)d 0.35( 1.86%) 58. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.31%)d75.14( 98.69%) 59. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 60. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 6.32%)d14.83( 93.68%) 61. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 75.73%)d 0.32( 24.27%) 62. (0.00000) RY*(20) C 2 s( 3.42%)p 0.73( 2.50%)d27.53( 94.08%) 63. (0.00000) RY*(21) C 2 s( 43.05%)p 0.06( 2.64%)d 1.26( 54.31%) 64. (0.00000) RY*(22) C 2 s( 23.03%)p 0.05( 1.26%)d 3.29( 75.71%) 65. (0.00273) RY*( 1) O 3 s( 0.54%)p99.99( 95.95%)d 6.56( 3.52%) 0.0000 -0.0009 0.0716 -0.0149 -0.0040 0.0005 -0.3908 -0.1149 0.0072 0.0203 -0.8903 0.0052 0.0183 -0.0000 -0.0000 -0.0000 -0.0000 -0.1090 0.1398 -0.0000 -0.0000 -0.0000 -0.0000 -0.0299 0.0511 0.0144 0.0060 66. (0.00099) RY*( 2) O 3 s( 0.00%)p 1.00( 92.84%)d 0.08( 7.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9629 0.0045 0.0330 0.0000 0.0000 0.1747 -0.1953 0.0506 0.0194 0.0000 0.0000 0.0000 0.0000 67. (0.00057) RY*( 3) O 3 s( 23.79%)p 2.72( 64.80%)d 0.48( 11.41%) -0.0000 -0.0009 0.2731 0.4041 -0.0060 0.0126 -0.7077 0.1619 0.0565 0.0107 0.3315 0.0594 -0.0635 -0.0000 -0.0000 -0.0000 -0.0000 -0.1472 -0.0262 -0.0000 -0.0000 -0.0000 -0.0000 -0.2754 0.0340 0.1173 -0.0316 68. (0.00032) RY*( 4) O 3 s( 59.37%)p 0.09( 5.31%)d 0.59( 35.32%) -0.0000 0.0085 0.7121 -0.2941 -0.0053 0.0258 -0.0289 -0.2200 0.0003 -0.0328 0.0083 0.0299 -0.0343 0.0000 0.0000 0.0000 0.0000 0.5594 -0.1285 0.0000 0.0000 0.0000 0.0000 -0.0371 -0.1312 0.0615 0.0373 69. (0.00013) RY*( 5) O 3 s( 8.60%)p 2.65( 22.75%)d 7.99( 68.65%) -0.0000 0.0148 0.2909 -0.0316 -0.0114 0.0519 0.3978 -0.1238 0.0215 0.0246 -0.0238 -0.1722 0.1414 0.0000 0.0000 0.0000 0.0000 -0.4271 0.1875 0.0000 0.0000 0.0000 0.0000 -0.5576 0.0274 0.3954 -0.0306 70. (0.00013) RY*( 6) O 3 s( 0.00%)p 1.00( 18.97%)d 4.27( 81.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.1265 -0.3864 0.1561 0.0000 0.0000 0.3044 -0.1400 0.8164 -0.1776 0.0000 0.0000 0.0000 0.0000 71. (0.00013) RY*( 7) O 3 s( 12.58%)p 2.05( 25.81%)d 4.90( 61.62%) 0.0000 -0.0181 0.2837 -0.2106 -0.0247 -0.0427 -0.1096 -0.2706 -0.3094 0.0240 0.1702 0.1954 0.0869 0.0000 0.0000 0.0000 0.0000 -0.5428 0.0957 0.0000 0.0000 0.0000 0.0000 0.5521 -0.0582 0.0319 -0.0564 72. (0.00005) RY*( 8) O 3 s( 23.23%)p 1.80( 41.77%)d 1.51( 35.00%) 73. (0.00003) RY*( 9) O 3 s( 4.41%)p17.22( 75.93%)d 4.46( 19.66%) 74. (0.00002) RY*(10) O 3 s( 18.66%)p 3.03( 56.48%)d 1.33( 24.86%) 75. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 81.81%)d 0.22( 18.19%) 76. (0.00000) RY*(12) O 3 s( 0.00%)p 1.00( 97.76%)d 0.02( 2.24%) 77. (0.00000) RY*(13) O 3 s( 40.86%)p 0.86( 35.16%)d 0.59( 23.98%) 78. (0.00000) RY*(14) O 3 s( 3.82%)p 7.42( 28.32%)d17.78( 67.87%) 79. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 4.83%)d19.70( 95.17%) 80. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 3.48%)d27.75( 96.52%) 81. (0.00000) RY*(17) O 3 s( 99.74%)p 0.00( 0.24%)d 0.00( 0.02%) 82. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 83. (0.00000) RY*(19) O 3 s( 0.20%)p99.99( 96.44%)d16.45( 3.36%) 84. (0.00000) RY*(20) O 3 s( 0.93%)p10.11( 9.43%)d96.09( 89.63%) 85. (0.00000) RY*(21) O 3 s( 3.26%)p12.67( 41.24%)d17.05( 55.50%) 86. (0.00000) RY*(22) O 3 s( 0.08%)p17.15( 1.34%)d99.99( 98.59%) 87. (0.00290) RY*( 1) O 4 s( 20.35%)p 3.57( 72.65%)d 0.34( 7.00%) 0.0000 0.0086 0.4102 0.1875 0.0012 -0.0215 0.8270 -0.1504 0.0389 -0.0032 0.0387 0.1148 -0.0573 0.0000 0.0000 0.0000 0.0000 -0.0675 -0.0498 0.0000 0.0000 0.0000 0.0000 0.1545 0.1227 0.1552 0.0025 88. (0.00269) RY*( 2) O 4 s( 0.00%)p 1.00( 96.92%)d 0.03( 3.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.9792 -0.1013 0.0080 0.0000 0.0000 0.1641 0.0482 0.0236 0.0321 0.0000 0.0000 0.0000 0.0000 89. (0.00106) RY*( 3) O 4 s( 13.44%)p 5.52( 74.17%)d 0.92( 12.39%) 0.0000 -0.0088 0.0888 0.3556 -0.0057 -0.0004 -0.1185 -0.1538 0.0899 0.0113 0.7999 -0.1490 -0.1839 0.0000 0.0000 0.0000 0.0000 0.0586 0.0064 0.0000 0.0000 0.0000 0.0000 -0.3430 0.0422 -0.0257 0.0166 90. (0.00042) RY*( 4) O 4 s( 24.86%)p 2.04( 50.74%)d 0.98( 24.39%) 0.0000 0.0024 0.1685 0.4692 0.0029 -0.0126 -0.2884 -0.1629 0.1251 0.0100 -0.3570 0.4838 -0.1425 0.0000 0.0000 0.0000 0.0000 0.3658 0.0773 0.0000 0.0000 0.0000 0.0000 -0.1463 0.2480 0.1449 0.0154 91. (0.00021) RY*( 5) O 4 s( 52.19%)p 0.22( 11.34%)d 0.70( 36.46%) 0.0000 -0.0109 0.5320 -0.4875 -0.0333 -0.0298 0.0181 0.3235 -0.0263 0.0044 -0.0262 -0.0717 -0.0321 -0.0000 -0.0000 -0.0000 -0.0000 0.2781 0.1740 -0.0000 -0.0000 -0.0000 -0.0000 -0.4579 0.2016 -0.0754 -0.0315 92. (0.00018) RY*( 6) O 4 s( 0.00%)p 1.00( 6.34%)d14.77( 93.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 -0.0683 0.2346 -0.0584 0.0000 0.0000 0.6899 -0.2682 0.3311 -0.5283 0.0000 0.0000 0.0000 0.0000 93. (0.00016) RY*( 7) O 4 s( 25.35%)p 0.68( 17.26%)d 2.26( 57.39%) -0.0000 0.0060 0.4630 0.1974 -0.0113 -0.0081 -0.2748 0.0796 0.1177 -0.0478 -0.1782 -0.1314 -0.1598 -0.0000 -0.0000 -0.0000 -0.0000 -0.7009 0.2396 -0.0000 -0.0000 -0.0000 -0.0000 0.0033 -0.1561 0.0228 -0.0185 94. (0.00009) RY*( 8) O 4 s( 14.27%)p 2.46( 35.10%)d 3.55( 50.63%) 95. (0.00005) RY*( 9) O 4 s( 0.00%)p 1.00( 7.27%)d12.76( 92.73%) 96. (0.00001) RY*(10) O 4 s( 0.24%)p99.99( 76.04%)d98.95( 23.72%) 97. (0.00002) RY*(11) O 4 s( 13.78%)p 6.00( 82.60%)d 0.26( 3.63%) 98. (0.00002) RY*(12) O 4 s( 2.12%)p 4.04( 8.57%)d42.10( 89.30%) 99. (0.00000) RY*(13) O 4 s( 14.82%)p 5.27( 78.10%)d 0.48( 7.08%) 100. (0.00001) RY*(14) O 4 s( 5.60%)p 0.87( 4.90%)d15.99( 89.51%) 101. (0.00000) RY*(15) O 4 s( 9.73%)p 8.61( 83.73%)d 0.67( 6.54%) 102. (0.00000) RY*(16) O 4 s( 0.00%)p 1.00( 1.11%)d88.82( 98.89%) 103. (0.00000) RY*(17) O 4 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.08%) 104. (0.00000) RY*(18) O 4 s( 0.00%)p 1.00( 3.45%)d27.99( 96.55%) 105. (0.00000) RY*(19) O 4 s( 0.00%)p 1.00( 85.69%)d 0.17( 14.31%) 106. (0.00000) RY*(20) O 4 s( 2.90%)p 1.66( 4.81%)d31.85( 92.29%) 107. (0.00000) RY*(21) O 4 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 108. (0.00000) RY*(22) O 4 s( 0.44%)p 1.45( 0.63%)d99.99( 98.93%) 109. (0.00332) RY*( 1) C 5 s( 18.59%)p 3.62( 67.25%)d 0.76( 14.16%) -0.0000 0.0044 0.4187 0.1026 -0.0016 0.0405 0.0324 -0.1098 -0.0361 0.0148 -0.8090 -0.0359 0.0232 0.0000 -0.0000 0.0000 0.0000 -0.1025 -0.0767 -0.0000 0.0000 0.0000 -0.0000 0.3151 0.1434 0.0445 -0.0577 110. (0.00171) RY*( 2) C 5 s( 6.84%)p13.43( 91.90%)d 0.18( 1.25%) -0.0000 0.0193 0.2580 0.0182 -0.0343 0.0375 -0.9237 0.0538 -0.1587 0.0466 0.0653 -0.1297 -0.1145 0.0000 -0.0000 0.0000 -0.0000 0.0113 0.0145 0.0000 0.0000 0.0000 -0.0000 -0.0659 -0.0468 0.0442 0.0610 111. (0.00111) RY*( 3) C 5 s( 0.00%)p 1.00( 22.69%)d 3.41( 77.31%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0196 0.3246 -0.3240 -0.1272 0.0000 0.0000 0.5713 0.0232 0.5858 0.3208 0.0000 0.0000 0.0000 -0.0000 112. (0.00048) RY*( 4) C 5 s( 5.10%)p 9.65( 49.17%)d 8.97( 45.73%) 0.0000 -0.0019 0.1026 0.2007 0.0123 0.0012 -0.0177 -0.5481 -0.1041 -0.0072 0.4066 0.1089 0.0535 0.0000 -0.0000 -0.0000 0.0000 0.1686 -0.0071 -0.0000 -0.0000 0.0000 -0.0000 0.6287 0.1269 0.1319 0.0111 113. (0.00039) RY*( 5) C 5 s( 46.54%)p 0.58( 26.82%)d 0.57( 26.64%) 0.0000 -0.0016 0.5536 -0.3987 -0.0027 0.0053 0.2060 0.2015 -0.1970 -0.0113 0.1079 0.3189 -0.1813 -0.0000 0.0000 0.0000 -0.0000 0.4453 0.1324 0.0000 -0.0000 -0.0000 0.0000 -0.0790 0.0280 0.1370 0.1574 114. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 47.73%)d 1.10( 52.27%) 115. (0.00002) RY*( 7) C 5 s( 0.00%)p 1.00( 36.00%)d 1.78( 64.00%) 116. (0.00001) RY*( 8) C 5 s( 12.65%)p 6.82( 86.29%)d 0.08( 1.07%) 117. (0.00000) RY*( 9) C 5 s( 3.53%)p27.04( 95.50%)d 0.27( 0.97%) 118. (0.00001) RY*(10) C 5 s( 67.95%)p 0.45( 30.69%)d 0.02( 1.37%) 119. (0.00000) RY*(11) C 5 s( 0.00%)p 1.00( 98.96%)d 0.01( 1.04%) 120. (0.00000) RY*(12) C 5 s( 0.00%)p 1.00( 92.22%)d 0.08( 7.78%) 121. (0.00000) RY*(13) C 5 s( 11.66%)p 1.47( 17.11%)d 6.11( 71.23%) 122. (0.00000) RY*(14) C 5 s( 1.19%)p 2.06( 2.46%)d80.70( 96.35%) 123. (0.00000) RY*(15) C 5 s( 18.39%)p 1.91( 35.17%)d 2.53( 46.45%) 124. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 125. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 1.95%)d50.20( 98.05%) 126. (0.00001) RY*(18) C 5 s( 4.13%)p22.85( 94.33%)d 0.37( 1.54%) 127. (0.00000) RY*(19) C 5 s( 99.88%)p 0.00( 0.11%)d 0.00( 0.01%) 128. (0.00001) RY*(20) C 5 s( 0.33%)p 3.96( 1.29%)d99.99( 98.39%) 129. (0.00001) RY*(21) C 5 s( 1.89%)p 0.62( 1.17%)d51.41( 96.95%) 130. (0.00000) RY*(22) C 5 s( 1.19%)p 0.98( 1.16%)d82.30( 97.65%) 131. (0.00031) RY*( 1) H 6 s( 91.70%)p 0.09( 8.30%) -0.0032 0.9571 -0.0293 -0.2878 -0.0126 0.0000 132. (0.00013) RY*( 2) H 6 s( 66.55%)p 0.50( 33.45%) 0.0045 0.1970 0.7917 0.5703 0.0962 0.0000 133. (0.00010) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 134. (0.00009) RY*( 4) H 6 s( 41.60%)p 1.40( 58.40%) 135. (0.00003) RY*( 5) H 6 s( 0.20%)p99.99( 99.80%) 136. (0.00073) RY*( 1) H 7 s( 98.26%)p 0.02( 1.74%) -0.0009 0.9913 0.0021 0.0626 0.0660 0.0953 137. (0.00019) RY*( 2) H 7 s( 19.73%)p 4.07( 80.27%) -0.0046 0.0332 0.4429 0.2799 -0.8496 0.0495 138. (0.00013) RY*( 3) H 7 s( 24.42%)p 3.09( 75.58%) 0.0088 -0.1156 0.4804 0.3328 0.3963 0.6986 139. (0.00008) RY*( 4) H 7 s( 53.63%)p 0.86( 46.37%) 140. (0.00003) RY*( 5) H 7 s( 4.00%)p23.98( 96.00%) 141. (0.00073) RY*( 1) H 8 s( 98.26%)p 0.02( 1.74%) -0.0009 0.9913 0.0021 0.0626 0.0660 -0.0953 142. (0.00019) RY*( 2) H 8 s( 19.73%)p 4.07( 80.27%) -0.0046 0.0332 0.4429 0.2799 -0.8496 -0.0495 143. (0.00013) RY*( 3) H 8 s( 24.42%)p 3.09( 75.58%) 0.0088 -0.1156 0.4804 0.3328 0.3963 -0.6986 144. (0.00008) RY*( 4) H 8 s( 53.63%)p 0.86( 46.37%) 145. (0.00003) RY*( 5) H 8 s( 4.00%)p23.98( 96.00%) 146. (0.00094) RY*( 1) H 9 s( 97.18%)p 0.03( 2.82%) -0.0027 0.9858 -0.0028 -0.0909 -0.0199 0.1398 147. (0.00012) RY*( 2) H 9 s( 31.10%)p 2.22( 68.90%) 0.0011 0.0222 0.5573 -0.6226 0.0105 -0.5489 148. (0.00012) RY*( 3) H 9 s( 0.27%)p99.99( 99.73%) -0.0003 0.0461 -0.0236 0.1017 0.9864 -0.1186 149. (0.00009) RY*( 4) H 9 s( 64.48%)p 0.55( 35.52%) 150. (0.00003) RY*( 5) H 9 s( 6.99%)p13.30( 93.01%) 151. (0.00067) RY*( 1) H 10 s( 94.77%)p 0.06( 5.23%) -0.0027 0.9735 -0.0039 -0.0588 -0.2210 0.0000 152. (0.00012) RY*( 2) H 10 s( 43.88%)p 1.28( 56.12%) 0.0051 -0.0369 0.6614 -0.7487 0.0250 -0.0000 153. (0.00012) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 154. (0.00008) RY*( 4) H 10 s( 46.73%)p 1.14( 53.27%) 155. (0.00003) RY*( 5) H 10 s( 14.64%)p 5.83( 85.36%) 156. (0.00094) RY*( 1) H 11 s( 97.18%)p 0.03( 2.82%) -0.0027 0.9858 -0.0028 -0.0909 -0.0199 -0.1398 157. (0.00012) RY*( 2) H 11 s( 31.10%)p 2.22( 68.90%) 0.0011 0.0222 0.5573 -0.6226 0.0105 0.5489 158. (0.00012) RY*( 3) H 11 s( 0.27%)p99.99( 99.73%) -0.0003 0.0461 -0.0236 0.1017 0.9864 0.1186 159. (0.00009) RY*( 4) H 11 s( 64.48%)p 0.55( 35.52%) 160. (0.00003) RY*( 5) H 11 s( 6.99%)p13.30( 93.01%) 161. (0.05233) BD*( 1) C 1 - C 2 ( 49.30%) 0.7022* C 1 s( 27.10%)p 2.68( 72.73%)d 0.01( 0.17%) -0.0003 -0.5204 0.0106 0.0075 -0.0003 0.6359 -0.0100 -0.0053 -0.0024 0.5680 -0.0097 -0.0058 -0.0037 -0.0000 -0.0000 0.0000 -0.0000 -0.0381 0.0024 -0.0000 -0.0000 0.0000 -0.0000 0.0003 -0.0020 0.0169 0.0017 ( 50.70%) -0.7120* C 2 s( 38.48%)p 1.60( 61.48%)d 0.00( 0.04%) 0.0002 -0.6199 -0.0223 -0.0000 -0.0012 -0.5630 -0.0127 0.0128 0.0046 -0.5453 -0.0104 0.0102 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0178 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.0007 0.0013 -0.0050 162. (0.00511) BD*( 1) C 1 - H 9 ( 38.94%) 0.6240* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) 0.0001 -0.4899 -0.0016 -0.0021 0.0002 -0.4976 0.0044 -0.0029 -0.0001 0.1093 0.0097 -0.0028 -0.0004 0.7066 0.0060 -0.0003 0.0019 0.0041 0.0018 0.0211 0.0052 -0.0144 0.0026 -0.0065 -0.0012 -0.0157 -0.0027 ( 61.06%) -0.7814* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 0.0084 -0.0026 -0.0117 163. (0.00373) BD*( 1) C 1 - H 10 ( 38.91%) 0.6238* C 1 s( 24.90%)p 3.01( 75.02%)d 0.00( 0.08%) 0.0001 -0.4990 -0.0043 -0.0030 -0.0002 0.3136 0.0115 -0.0031 -0.0002 -0.8073 0.0007 -0.0050 -0.0010 -0.0000 -0.0000 0.0000 -0.0000 0.0182 0.0052 -0.0000 -0.0000 0.0000 -0.0000 0.0124 0.0049 0.0169 0.0016 ( 61.09%) -0.7816* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0001 -0.0003 -0.0066 0.0138 -0.0000 164. (0.00511) BD*( 1) C 1 - H 11 ( 38.94%) 0.6240* C 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.10%) 0.0001 -0.4899 -0.0016 -0.0021 0.0002 -0.4976 0.0044 -0.0029 -0.0001 0.1093 0.0097 -0.0028 -0.0004 -0.7066 -0.0060 0.0003 -0.0019 0.0041 0.0018 -0.0211 -0.0052 0.0144 -0.0026 -0.0065 -0.0012 -0.0157 -0.0027 ( 61.06%) -0.7814* H 11 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0004 -0.0002 0.0084 -0.0026 0.0117 165. (0.02213) BD*( 1) C 2 - O 3 ( 65.35%) 0.8084* C 2 s( 34.30%)p 1.91( 65.59%)d 0.00( 0.11%) 0.0001 0.5847 -0.0344 -0.0040 -0.0035 -0.7926 0.0581 0.0057 0.0030 0.1544 -0.0214 -0.0006 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0100 0.0033 0.0000 0.0000 0.0000 0.0000 0.0267 -0.0052 -0.0128 0.0064 ( 34.65%) -0.5886* O 3 s( 41.65%)p 1.39( 57.79%)d 0.01( 0.57%) 0.0000 0.6452 -0.0123 -0.0007 -0.0002 0.7403 -0.0158 0.0001 -0.0026 -0.1720 0.0030 0.0014 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0311 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0579 0.0038 -0.0365 -0.0023 166. (0.21929) BD*( 2) C 2 - O 3 ( 70.06%) 0.8370* C 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0309 0.0130 0.0160 0.0000 0.0000 -0.0415 -0.0071 0.0062 -0.0021 0.0000 0.0000 0.0000 0.0000 ( 29.94%) -0.5472* O 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0091 0.0029 -0.0023 0.0000 0.0000 0.0624 0.0006 -0.0160 0.0001 0.0000 0.0000 0.0000 0.0000 167. (0.10699) BD*( 1) C 2 - O 4 ( 69.18%) 0.8318* C 2 s( 27.28%)p 2.66( 72.58%)d 0.01( 0.15%) 0.0000 0.5222 0.0028 0.0049 0.0005 0.2216 -0.0329 -0.0001 -0.0049 -0.8214 0.0276 0.0084 0.0039 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0265 0.0037 -0.0141 0.0075 ( 30.82%) -0.5551* O 4 s( 32.51%)p 2.07( 67.20%)d 0.01( 0.29%) -0.0000 0.5702 -0.0059 0.0053 -0.0001 -0.2938 -0.0015 -0.0027 0.0031 0.7650 -0.0163 -0.0101 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0406 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0016 -0.0284 -0.0006 168. (0.01722) BD*( 1) O 4 - C 5 ( 30.84%) 0.5554* O 4 s( 28.13%)p 2.55( 71.64%)d 0.01( 0.23%) 0.0001 -0.5298 0.0248 0.0003 -0.0000 0.5799 0.0072 -0.0113 -0.0025 0.6158 -0.0253 -0.0104 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0332 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 0.0001 0.0278 -0.0008 ( 69.16%) -0.8316* C 5 s( 21.11%)p 3.73( 78.74%)d 0.01( 0.15%) -0.0001 -0.4574 0.0435 -0.0003 0.0007 -0.5861 -0.0546 -0.0008 0.0014 -0.6636 -0.0181 -0.0122 0.0056 -0.0000 -0.0000 -0.0000 0.0000 -0.0318 0.0059 -0.0000 -0.0000 -0.0000 0.0000 0.0010 -0.0018 0.0208 -0.0008 169. (0.00909) BD*( 1) C 5 - H 6 ( 40.63%) 0.6375* C 5 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) -0.0001 0.5076 0.0005 0.0042 0.0003 0.4419 -0.0080 -0.0020 0.0010 -0.7391 0.0090 0.0026 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0200 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0097 -0.0026 -0.0086 0.0054 ( 59.37%) -0.7705* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0001 0.0002 -0.0116 0.0205 -0.0000 170. (0.01350) BD*( 1) C 5 - H 7 ( 40.35%) 0.6352* C 5 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) -0.0000 -0.5160 -0.0107 0.0021 0.0000 0.4780 0.0038 0.0008 -0.0013 -0.0684 0.0107 -0.0036 0.0006 -0.7068 0.0088 0.0009 -0.0024 0.0051 0.0003 0.0181 -0.0034 -0.0011 0.0042 -0.0067 -0.0003 -0.0129 0.0029 ( 59.65%) -0.7723* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0018 0.0001 -0.0139 0.0019 0.0177 171. (0.01350) BD*( 1) C 5 - H 8 ( 40.35%) 0.6352* C 5 s( 26.64%)p 2.75( 73.30%)d 0.00( 0.06%) -0.0000 -0.5160 -0.0107 0.0021 0.0000 0.4780 0.0038 0.0008 -0.0013 -0.0684 0.0107 -0.0036 0.0006 0.7068 -0.0088 -0.0009 0.0024 0.0051 0.0003 -0.0181 0.0034 0.0011 -0.0042 -0.0067 -0.0003 -0.0129 0.0029 ( 59.65%) -0.7723* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0018 0.0001 -0.0139 0.0019 -0.0177 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 2 90.0 221.7 -- -- -- 90.0 44.1 2.4 5. BD ( 1) C 2 - O 3 90.0 167.3 90.0 169.5 2.3 -- -- -- 6. BD ( 2) C 2 - O 3 90.0 167.3 0.0 0.0 90.0 0.0 0.0 90.0 7. BD ( 1) C 2 - O 4 90.0 290.6 90.0 283.2 7.4 90.0 111.8 1.2 17. LP ( 1) O 3 -- -- 90.0 165.8 -- -- -- -- 18. LP ( 2) O 3 -- -- 90.0 256.4 -- -- -- -- 19. LP ( 1) O 4 -- -- 90.0 346.5 -- -- -- -- 20. LP ( 2) O 4 -- -- 0.0 0.0 -- -- -- -- 166. BD*( 2) C 2 - O 3 90.0 167.3 0.0 0.0 90.0 0.0 0.0 90.0 167. BD*( 1) C 2 - O 4 90.0 290.6 90.0 283.2 7.4 90.0 111.8 1.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 2 / 65. RY*( 1) O 3 1.30 1.55 0.040 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) O 4 1.13 1.51 0.037 1. BD ( 1) C 1 - C 2 /165. BD*( 1) C 2 - O 3 1.19 1.29 0.035 1. BD ( 1) C 1 - C 2 /168. BD*( 1) O 4 - C 5 4.15 0.91 0.055 2. BD ( 1) C 1 - H 9 /165. BD*( 1) C 2 - O 3 2.43 1.14 0.047 2. BD ( 1) C 1 - H 9 /166. BD*( 2) C 2 - O 3 4.92 0.52 0.048 3. BD ( 1) C 1 - H 10 /167. BD*( 1) C 2 - O 4 4.27 0.87 0.056 4. BD ( 1) C 1 - H 11 /165. BD*( 1) C 2 - O 3 2.43 1.14 0.047 4. BD ( 1) C 1 - H 11 /166. BD*( 2) C 2 - O 3 4.92 0.52 0.048 5. BD ( 1) C 2 - O 3 / 43. RY*( 1) C 2 1.55 2.15 0.052 5. BD ( 1) C 2 - O 3 /161. BD*( 1) C 1 - C 2 1.34 1.47 0.040 6. BD ( 2) C 2 - O 3 /162. BD*( 1) C 1 - H 9 1.36 0.77 0.029 6. BD ( 2) C 2 - O 3 /164. BD*( 1) C 1 - H 11 1.36 0.77 0.029 6. BD ( 2) C 2 - O 3 /166. BD*( 2) C 2 - O 3 0.69 0.39 0.015 7. BD ( 1) C 2 - O 4 / 21. RY*( 1) C 1 0.61 1.67 0.029 7. BD ( 1) C 2 - O 4 /110. RY*( 2) C 5 1.78 1.86 0.051 7. BD ( 1) C 2 - O 4 /163. BD*( 1) C 1 - H 10 0.70 1.32 0.027 8. BD ( 1) O 4 - C 5 / 43. RY*( 1) C 2 1.92 1.87 0.054 8. BD ( 1) O 4 - C 5 /161. BD*( 1) C 1 - C 2 2.56 1.20 0.050 9. BD ( 1) C 5 - H 6 /167. BD*( 1) C 2 - O 4 2.77 0.89 0.045 10. BD ( 1) C 5 - H 7 / 88. RY*( 2) O 4 0.58 1.17 0.023 10. BD ( 1) C 5 - H 7 /168. BD*( 1) O 4 - C 5 0.58 0.79 0.019 11. BD ( 1) C 5 - H 8 / 88. RY*( 2) O 4 0.58 1.17 0.023 11. BD ( 1) C 5 - H 8 /168. BD*( 1) O 4 - C 5 0.58 0.79 0.019 12. CR ( 1) C 1 / 44. RY*( 2) C 2 0.73 11.71 0.083 12. CR ( 1) C 1 / 49. RY*( 7) C 2 0.78 11.50 0.084 12. CR ( 1) C 1 /165. BD*( 1) C 2 - O 3 0.65 10.67 0.075 13. CR ( 1) C 2 / 22. RY*( 2) C 1 0.50 11.06 0.067 13. CR ( 1) C 2 /168. BD*( 1) O 4 - C 5 1.18 10.44 0.100 14. CR ( 1) O 3 / 43. RY*( 1) C 2 6.84 19.89 0.331 14. CR ( 1) O 3 /161. BD*( 1) C 1 - C 2 0.79 19.22 0.111 15. CR ( 1) O 4 / 43. RY*( 1) C 2 1.29 20.02 0.144 15. CR ( 1) O 4 / 44. RY*( 2) C 2 1.18 20.65 0.140 15. CR ( 1) O 4 /110. RY*( 2) C 5 0.78 19.91 0.111 16. CR ( 1) C 5 /167. BD*( 1) C 2 - O 4 0.80 10.46 0.084 16. CR ( 1) C 5 /168. BD*( 1) O 4 - C 5 1.73 10.35 0.120 17. LP ( 1) O 3 / 43. RY*( 1) C 2 18.21 1.75 0.159 17. LP ( 1) O 3 / 44. RY*( 2) C 2 0.60 2.37 0.034 17. LP ( 1) O 3 / 57. RY*( 15) C 2 1.39 2.54 0.053 17. LP ( 1) O 3 /161. BD*( 1) C 1 - C 2 2.38 1.07 0.045 17. LP ( 1) O 3 /167. BD*( 1) C 2 - O 4 1.24 1.05 0.033 18. LP ( 2) O 3 / 44. RY*( 2) C 2 1.05 1.94 0.042 18. LP ( 2) O 3 / 45. RY*( 3) C 2 1.34 3.07 0.059 18. LP ( 2) O 3 / 69. RY*( 5) O 3 0.54 1.92 0.030 18. LP ( 2) O 3 /161. BD*( 1) C 1 - C 2 18.45 0.64 0.100 18. LP ( 2) O 3 /167. BD*( 1) C 2 - O 4 35.32 0.62 0.134 18. LP ( 2) O 3 /169. BD*( 1) C 5 - H 6 0.83 0.65 0.022 19. LP ( 1) O 4 / 43. RY*( 1) C 2 2.55 1.63 0.058 19. LP ( 1) O 4 / 44. RY*( 2) C 2 1.26 2.25 0.048 19. LP ( 1) O 4 / 45. RY*( 3) C 2 0.80 3.38 0.047 19. LP ( 1) O 4 /109. RY*( 1) C 5 1.55 1.57 0.044 19. LP ( 1) O 4 /110. RY*( 2) C 5 0.61 1.52 0.027 19. LP ( 1) O 4 /161. BD*( 1) C 1 - C 2 0.59 0.95 0.021 19. LP ( 1) O 4 /163. BD*( 1) C 1 - H 10 0.53 0.97 0.020 19. LP ( 1) O 4 /165. BD*( 1) C 2 - O 3 7.36 1.20 0.084 19. LP ( 1) O 4 /169. BD*( 1) C 5 - H 6 2.37 0.96 0.043 19. LP ( 1) O 4 /170. BD*( 1) C 5 - H 7 0.54 0.96 0.020 19. LP ( 1) O 4 /171. BD*( 1) C 5 - H 8 0.54 0.96 0.020 20. LP ( 2) O 4 / 46. RY*( 4) C 2 0.91 2.80 0.047 20. LP ( 2) O 4 / 61. RY*( 19) C 2 0.54 0.99 0.022 20. LP ( 2) O 4 /111. RY*( 3) C 5 0.90 2.04 0.040 20. LP ( 2) O 4 /166. BD*( 2) C 2 - O 3 48.35 0.34 0.114 20. LP ( 2) O 4 /170. BD*( 1) C 5 - H 7 4.64 0.71 0.054 20. LP ( 2) O 4 /171. BD*( 1) C 5 - H 8 4.64 0.71 0.054 166. BD*( 2) C 2 - O 3 / 46. RY*( 4) C 2 0.95 2.46 0.130 166. BD*( 2) C 2 - O 3 / 66. RY*( 2) O 3 0.65 0.86 0.064 166. BD*( 2) C 2 - O 3 /162. BD*( 1) C 1 - H 9 0.95 0.38 0.050 166. BD*( 2) C 2 - O 3 /164. BD*( 1) C 1 - H 11 0.95 0.38 0.050 167. BD*( 1) C 2 - O 4 / 22. RY*( 2) C 1 0.61 0.52 0.069 167. BD*( 1) C 2 - O 4 / 44. RY*( 2) C 2 1.26 1.32 0.153 167. BD*( 1) C 2 - O 4 / 53. RY*( 11) C 2 0.54 9.71 0.279 167. BD*( 1) C 2 - O 4 /162. BD*( 1) C 1 - H 9 1.34 0.03 0.023 167. BD*( 1) C 2 - O 4 /163. BD*( 1) C 1 - H 10 2.50 0.04 0.039 167. BD*( 1) C 2 - O 4 /164. BD*( 1) C 1 - H 11 1.34 0.03 0.023 167. BD*( 1) C 2 - O 4 /169. BD*( 1) C 5 - H 6 1.27 0.03 0.023 167. BD*( 1) C 2 - O 4 /170. BD*( 1) C 5 - H 7 0.59 0.03 0.014 167. BD*( 1) C 2 - O 4 /171. BD*( 1) C 5 - H 8 0.59 0.03 0.014 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6O2) 1. BD ( 1) C 1 - C 2 1.98335 -0.66221 168(v),65(v),165(g),87(v) 2. BD ( 1) C 1 - H 9 1.97422 -0.52195 166(v),165(v) 3. BD ( 1) C 1 - H 10 1.98703 -0.52124 167(v) 4. BD ( 1) C 1 - H 11 1.97422 -0.52195 166(v),165(v) 5. BD ( 1) C 2 - O 3 1.99755 -1.10054 43(g),161(g) 6. BD ( 2) C 2 - O 3 1.99041 -0.39169 162(v),164(v),166(g) 7. BD ( 1) C 2 - O 4 1.99388 -0.92122 110(v),163(v),21(v) 8. BD ( 1) O 4 - C 5 1.99124 -0.82299 161(v),43(v) 9. BD ( 1) C 5 - H 6 1.99292 -0.53542 167(v) 10. BD ( 1) C 5 - H 7 1.99492 -0.53469 88(v),168(g) 11. BD ( 1) C 5 - H 8 1.99492 -0.53469 88(v),168(g) 12. CR ( 1) C 1 1.99926 -10.04444 49(v),44(v),165(v) 13. CR ( 1) C 2 1.99946 -10.19004 168(v),22(v) 14. CR ( 1) O 3 1.99973 -18.84495 43(v),161(v) 15. CR ( 1) O 4 1.99972 -18.97470 43(v),44(v),110(v) 16. CR ( 1) C 5 1.99925 -10.10371 168(g),167(v) 17. LP ( 1) O 3 1.97803 -0.70000 43(v),161(v),57(v),167(v) 44(v) 18. LP ( 2) O 3 1.85174 -0.27042 167(v),161(v),45(v),44(v) 169(r),69(g) 19. LP ( 1) O 4 1.96571 -0.57916 165(v),43(v),169(v),109(v) 44(v),45(v),110(v),161(v) 170(v),171(v),163(r) 20. LP ( 2) O 4 1.79907 -0.33394 166(v),170(v),171(v),46(v) 111(v),61(v) 21. RY*( 1) C 1 0.00273 0.74962 22. RY*( 2) C 1 0.00134 0.87464 23. RY*( 3) C 1 0.00051 0.77380 24. RY*( 4) C 1 0.00047 0.65025 25. RY*( 5) C 1 0.00033 0.93679 26. RY*( 6) C 1 0.00022 1.43558 27. RY*( 7) C 1 0.00012 1.73757 28. RY*( 8) C 1 0.00002 1.96908 29. RY*( 9) C 1 0.00001 2.08020 30. RY*( 10) C 1 0.00001 0.50712 31. RY*( 11) C 1 0.00000 0.25912 32. RY*( 12) C 1 0.00000 2.95615 33. RY*( 13) C 1 0.00000 2.00980 34. RY*( 14) C 1 0.00000 3.46326 35. RY*( 15) C 1 0.00000 1.08764 36. RY*( 16) C 1 0.00000 2.88918 37. RY*( 17) C 1 0.00000 23.16272 38. RY*( 18) C 1 0.00000 3.18053 39. RY*( 19) C 1 0.00000 0.92542 40. RY*( 20) C 1 0.00000 3.31147 41. RY*( 21) C 1 0.00000 1.71507 42. RY*( 22) C 1 0.00000 3.14743 43. RY*( 1) C 2 0.01941 1.04714 44. RY*( 2) C 2 0.00579 1.67036 45. RY*( 3) C 2 0.00225 2.79812 46. RY*( 4) C 2 0.00220 2.46585 47. RY*( 5) C 2 0.00113 1.74763 48. RY*( 6) C 2 0.00105 1.26900 49. RY*( 7) C 2 0.00043 1.45595 50. RY*( 8) C 2 0.00026 1.82784 51. RY*( 9) C 2 0.00016 1.01451 52. RY*( 10) C 2 0.00012 7.14961 53. RY*( 11) C 2 0.00003 10.06587 54. RY*( 12) C 2 0.00003 1.49981 55. RY*( 13) C 2 0.00001 2.07592 56. RY*( 14) C 2 0.00000 3.42333 57. RY*( 15) C 2 0.00000 1.83610 58. RY*( 16) C 2 0.00000 2.85679 59. RY*( 17) C 2 0.00000 2.70645 60. RY*( 18) C 2 0.00000 2.83318 61. RY*( 19) C 2 0.00000 0.65830 62. RY*( 20) C 2 0.00000 3.35722 63. RY*( 21) C 2 0.00000 7.42490 64. RY*( 22) C 2 0.00000 3.05763 65. RY*( 1) O 3 0.00273 0.88583 66. RY*( 2) O 3 0.00099 0.86177 67. RY*( 3) O 3 0.00057 1.18964 68. RY*( 4) O 3 0.00032 1.82570 69. RY*( 5) O 3 0.00013 1.65433 70. RY*( 6) O 3 0.00013 1.53649 71. RY*( 7) O 3 0.00013 2.62994 72. RY*( 8) O 3 0.00005 2.63666 73. RY*( 9) O 3 0.00003 1.89468 74. RY*( 10) O 3 0.00002 2.48890 75. RY*( 11) O 3 0.00000 1.20638 76. RY*( 12) O 3 0.00000 4.79012 77. RY*( 13) O 3 0.00000 1.62318 78. RY*( 14) O 3 0.00000 5.29683 79. RY*( 15) O 3 0.00000 1.55752 80. RY*( 16) O 3 0.00000 6.56298 81. RY*( 17) O 3 0.00000 49.42658 82. RY*( 18) O 3 0.00000 6.65710 83. RY*( 19) O 3 0.00000 4.97428 84. RY*( 20) O 3 0.00000 6.62406 85. RY*( 21) O 3 0.00000 3.39468 86. RY*( 22) O 3 0.00000 6.70492 87. RY*( 1) O 4 0.00290 0.84955 88. RY*( 2) O 4 0.00269 0.63905 89. RY*( 3) O 4 0.00106 1.34743 90. RY*( 4) O 4 0.00042 2.03193 91. RY*( 5) O 4 0.00021 1.59049 92. RY*( 6) O 4 0.00018 3.21162 93. RY*( 7) O 4 0.00016 2.37051 94. RY*( 8) O 4 0.00009 2.07353 95. RY*( 9) O 4 0.00005 4.37680 96. RY*( 10) O 4 0.00001 2.61569 97. RY*( 11) O 4 0.00002 1.28936 98. RY*( 12) O 4 0.00002 1.91186 99. RY*( 13) O 4 0.00000 3.33768 100. RY*( 14) O 4 0.00001 6.38993 101. RY*( 15) O 4 0.00000 4.23267 102. RY*( 16) O 4 0.00000 6.56344 103. RY*( 17) O 4 0.00000 49.53989 104. RY*( 18) O 4 0.00000 2.32238 105. RY*( 19) O 4 0.00000 0.86821 106. RY*( 20) O 4 0.00000 5.99590 107. RY*( 21) O 4 0.00000 4.93481 108. RY*( 22) O 4 0.00000 6.85437 109. RY*( 1) C 5 0.00332 0.99311 110. RY*( 2) C 5 0.00171 0.93911 111. RY*( 3) C 5 0.00111 1.70756 112. RY*( 4) C 5 0.00048 1.40668 113. RY*( 5) C 5 0.00039 1.18307 114. RY*( 6) C 5 0.00009 1.61292 115. RY*( 7) C 5 0.00002 1.43730 116. RY*( 8) C 5 0.00001 0.40752 117. RY*( 9) C 5 0.00000 2.73894 118. RY*( 10) C 5 0.00001 0.55632 119. RY*( 11) C 5 0.00000 0.43046 120. RY*( 12) C 5 0.00000 2.97438 121. RY*( 13) C 5 0.00000 2.25413 122. RY*( 14) C 5 0.00000 2.51180 123. RY*( 15) C 5 0.00000 1.55880 124. RY*( 16) C 5 0.00000 2.32865 125. RY*( 17) C 5 0.00000 2.99244 126. RY*( 18) C 5 0.00001 2.55098 127. RY*( 19) C 5 0.00000 23.31662 128. RY*( 20) C 5 0.00001 2.69107 129. RY*( 21) C 5 0.00001 2.81702 130. RY*( 22) C 5 0.00000 2.48842 131. RY*( 1) H 6 0.00031 0.78516 132. RY*( 2) H 6 0.00013 2.21742 133. RY*( 3) H 6 0.00010 1.80461 134. RY*( 4) H 6 0.00009 1.66247 135. RY*( 5) H 6 0.00003 2.68709 136. RY*( 1) H 7 0.00073 0.74691 137. RY*( 2) H 7 0.00019 1.93532 138. RY*( 3) H 7 0.00013 1.99234 139. RY*( 4) H 7 0.00008 1.96860 140. RY*( 5) H 7 0.00003 2.64285 141. RY*( 1) H 8 0.00073 0.74691 142. RY*( 2) H 8 0.00019 1.93532 143. RY*( 3) H 8 0.00013 1.99234 144. RY*( 4) H 8 0.00008 1.96860 145. RY*( 5) H 8 0.00003 2.64285 146. RY*( 1) H 9 0.00094 0.70870 147. RY*( 2) H 9 0.00012 2.01210 148. RY*( 3) H 9 0.00012 1.96136 149. RY*( 4) H 9 0.00009 2.20959 150. RY*( 5) H 9 0.00003 2.55394 151. RY*( 1) H 10 0.00067 0.87759 152. RY*( 2) H 10 0.00012 2.09832 153. RY*( 3) H 10 0.00012 1.89179 154. RY*( 4) H 10 0.00008 2.21248 155. RY*( 5) H 10 0.00003 2.41742 156. RY*( 1) H 11 0.00094 0.70870 157. RY*( 2) H 11 0.00012 2.01210 158. RY*( 3) H 11 0.00012 1.96136 159. RY*( 4) H 11 0.00009 2.20959 160. RY*( 5) H 11 0.00003 2.55394 161. BD*( 1) C 1 - C 2 0.05233 0.37328 162. BD*( 1) C 1 - H 9 0.00511 0.38068 163. BD*( 1) C 1 - H 10 0.00373 0.39549 164. BD*( 1) C 1 - H 11 0.00511 0.38068 165. BD*( 1) C 2 - O 3 0.02213 0.62303 166. BD*( 2) C 2 - O 3 0.21929 0.00169 46(g),162(v),164(v),66(g) 167. BD*( 1) C 2 - O 4 0.10699 0.35320 163(v),168(g),162(v),164(v) 44(g),169(v),22(v),53(g) 170(v),171(v) 168. BD*( 1) O 4 - C 5 0.01722 0.25048 169. BD*( 1) C 5 - H 6 0.00909 0.38322 170. BD*( 1) C 5 - H 7 0.01350 0.37904 171. BD*( 1) C 5 - H 8 0.01350 0.37904 ------------------------------- Total Lewis 39.46665 ( 98.6666%) Valence non-Lewis 0.46800 ( 1.1700%) Rydberg non-Lewis 0.06535 ( 0.1634%) ------------------------------- Total unit 1 40.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H6O2\BESSELMAN\03-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C3H6O2 methyl formate\\0,1\C\C,1,1.505571701\O,2,1.205292641, 1,125.5874132\O,2,1.351492353,1,111.0724107,3,180.,0\C,4,1.43854926,2, 115.6622871,1,180.,0\H,5,1.086941687,4,105.5091603,2,180.,0\H,5,1.0897 38141,4,110.4369227,2,-60.3699019,0\H,5,1.089738141,4,110.4369227,2,60 .3699019,0\H,1,1.091572373,2,109.9566835,3,-120.974578,0\H,1,1.0868554 ,2,109.4666862,3,0.,0\H,1,1.091572373,2,109.9566835,3,120.974578,0\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-268.4812764\RMSD=7.455e-09\Dipol e=-0.7169939,0.,-0.218427\Quadrupole=-3.392774,0.2208548,3.1719192,0., -2.7583309,0.\PG=CS [SG(C3H2O2),X(H4)]\\@ The archive entry for this job was punched. LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 3 17:37:26 2025.