Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385081/Gau-68433.inp" -scrdir="/scratch/webmo-1704971/385081/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68434. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; ------------- C3H6O acetone ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.51507 B2 1.51507 B3 1.0882 B4 1.09391 B5 1.09391 B6 1.21049 B7 1.0882 B8 1.09391 B9 1.09391 A1 116.6811 A2 110.06728 A3 110.22301 A4 110.22301 A5 121.65945 A6 110.06728 A7 110.22301 A8 110.22301 D1 180. D2 -58.84003 D3 58.84003 D4 180. D5 180. D6 -58.84003 D7 58.84003 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 1.515074 3 6 0 1.353748 0.000000 2.195379 4 1 0 1.228413 0.000000 3.276337 5 1 0 1.930110 -0.878380 1.890599 6 1 0 1.930110 0.878380 1.890599 7 8 0 -1.030347 0.000000 2.150422 8 1 0 -1.022136 0.000000 -0.373387 9 1 0 0.531127 0.878380 -0.378137 10 1 0 0.531127 -0.878380 -0.378137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 C 2.579210 1.515074 0.000000 4 H 3.499055 2.147334 1.088200 0.000000 5 H 2.840993 2.153577 1.093908 1.784433 0.000000 6 H 2.840993 2.153577 1.093908 1.784433 1.756760 7 O 2.384519 1.210488 2.384519 2.523822 3.098929 8 H 1.088200 2.147334 3.499055 4.287826 3.822687 9 H 1.093908 2.153577 2.840993 3.822687 3.192259 10 H 1.093908 2.153577 2.840993 3.822687 2.665392 6 7 8 9 10 6 H 0.000000 7 O 3.098929 0.000000 8 H 3.822687 2.523822 0.000000 9 H 2.665392 3.098929 1.784433 0.000000 10 H 3.192259 3.098929 1.784433 1.756760 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.289605 -0.611337 2 6 0 0.000000 0.000000 0.183879 3 6 0 0.000000 1.289605 -0.611337 4 1 0 -0.000000 2.143913 0.062708 5 1 0 0.878380 1.332696 -1.261896 6 1 0 -0.878380 1.332696 -1.261896 7 8 0 0.000000 0.000000 1.394367 8 1 0 -0.000000 -2.143913 0.062708 9 1 0 -0.878380 -1.332696 -1.261896 10 1 0 0.878380 -1.332696 -1.261896 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1887804 8.5010706 4.9147194 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 0.4563240000D+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 **** 4 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 **** 5 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 **** 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 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 **** 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 **** There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4207376115 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.04D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 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 (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=70215724. 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) = -193.222850263 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11721 -10.26766 -10.17926 -10.17924 -1.05149 Alpha occ. eigenvalues -- -0.77736 -0.71889 -0.54052 -0.46959 -0.46856 Alpha occ. eigenvalues -- -0.46024 -0.41162 -0.40546 -0.38824 -0.36064 Alpha occ. eigenvalues -- -0.25860 Alpha virt. eigenvalues -- -0.02718 -0.00376 0.02618 0.04207 0.04478 Alpha virt. eigenvalues -- 0.05248 0.06644 0.07395 0.08660 0.09884 Alpha virt. eigenvalues -- 0.10213 0.11367 0.13212 0.14808 0.15319 Alpha virt. eigenvalues -- 0.19098 0.20248 0.21260 0.22044 0.25361 Alpha virt. eigenvalues -- 0.25597 0.27797 0.28727 0.30554 0.36718 Alpha virt. eigenvalues -- 0.37884 0.39395 0.42924 0.43728 0.46006 Alpha virt. eigenvalues -- 0.47576 0.49384 0.52534 0.55523 0.57875 Alpha virt. eigenvalues -- 0.57919 0.59210 0.63117 0.64353 0.64771 Alpha virt. eigenvalues -- 0.66649 0.66695 0.71196 0.75402 0.79391 Alpha virt. eigenvalues -- 0.89308 0.96494 0.97135 0.97779 1.02263 Alpha virt. eigenvalues -- 1.02355 1.07446 1.09797 1.10963 1.16464 Alpha virt. eigenvalues -- 1.20760 1.21263 1.21265 1.27238 1.27260 Alpha virt. eigenvalues -- 1.43966 1.44680 1.44768 1.46682 1.61705 Alpha virt. eigenvalues -- 1.63860 1.67045 1.78207 1.81119 1.84806 Alpha virt. eigenvalues -- 1.87827 1.89987 1.93568 1.94327 2.17609 Alpha virt. eigenvalues -- 2.18252 2.18367 2.24738 2.26368 2.30100 Alpha virt. eigenvalues -- 2.32431 2.34861 2.40388 2.40540 2.49966 Alpha virt. eigenvalues -- 2.55331 2.59694 2.64336 2.66139 2.66999 Alpha virt. eigenvalues -- 2.79636 2.79858 2.88603 3.00646 3.05386 Alpha virt. eigenvalues -- 3.16939 3.19525 3.23539 3.29596 3.30719 Alpha virt. eigenvalues -- 3.37054 3.39334 3.46458 3.49962 3.51747 Alpha virt. eigenvalues -- 3.53869 3.61115 3.61956 3.73008 3.82168 Alpha virt. eigenvalues -- 4.16726 4.22110 4.22400 4.24652 4.27951 Alpha virt. eigenvalues -- 4.49334 5.07102 5.29983 5.98116 6.81222 Alpha virt. eigenvalues -- 6.83810 7.05449 7.21212 7.24133 23.90996 Alpha virt. eigenvalues -- 23.95505 24.05591 49.99485 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -19.11721 -10.26766 -10.17926 -10.17924 -1.05149 1 1 C 1S -0.00001 0.00078 0.39805 0.39804 -0.01014 2 2S 0.00007 0.00062 0.32740 0.32751 -0.01565 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00005 0.00043 -0.00005 0.00025 0.00728 5 2PZ 0.00011 0.00025 0.00011 -0.00009 0.00813 6 3S -0.00028 0.00055 0.01526 0.01395 0.04060 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00049 -0.00100 0.00093 -0.00119 0.01442 9 3PZ -0.00045 -0.00053 -0.00064 -0.00010 0.01326 10 4S -0.00066 0.00121 -0.00779 -0.00597 0.02091 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00115 0.00058 -0.00139 -0.00162 -0.00016 13 4PZ -0.00161 -0.00120 -0.00298 0.00010 0.00948 14 5S -0.00001 -0.00346 0.00403 -0.00766 0.00271 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY -0.00003 -0.00063 0.00125 -0.00086 -0.00002 17 5PZ 0.00043 -0.00057 0.00163 -0.00072 -0.00288 18 6D 0 0.00007 0.00005 0.00009 -0.00001 0.00049 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00004 0.00002 0.00004 -0.00012 0.00184 21 6D+2 0.00007 -0.00001 -0.00013 0.00009 -0.00120 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00088 0.00000 -0.00114 0.00093 0.00241 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 -0.00069 -0.00085 -0.00037 -0.00074 0.00604 26 7D+2 -0.00057 0.00116 0.00121 0.00060 0.00301 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S -0.00001 0.56300 0.00000 -0.00113 -0.06645 29 2S 0.00002 0.46322 0.00000 -0.00096 -0.10105 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 -0.00064 0.00000 0.00000 32 2PZ 0.00028 -0.00010 0.00000 -0.00040 0.08927 33 3S 0.00049 0.02063 0.00000 0.00116 0.26333 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY 0.00000 0.00000 0.00075 0.00000 0.00000 36 3PZ 0.00045 0.00537 0.00000 0.00065 0.09950 37 4S 0.01280 0.00273 0.00000 -0.00017 0.01245 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 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0.00000 144 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 141 142 143 144 141 3S 0.02589 142 4PX 0.00000 0.00101 143 4PY 0.00000 0.00000 0.00032 144 4PZ 0.00000 0.00000 -0.00000 0.00076 Gross orbital populations: 1 1 1 C 1S 1.10314 2 2S 0.88538 3 2PX 0.22018 4 2PY 0.21775 5 2PZ 0.22548 6 3S 0.74915 7 3PX 0.49313 8 3PY 0.49547 9 3PZ 0.50226 10 4S 0.46029 11 4PX 0.31166 12 4PY 0.26575 13 4PZ 0.30573 14 5S 0.08785 15 5PX 0.00685 16 5PY 0.01337 17 5PZ 0.00461 18 6D 0 0.00037 19 6D+1 0.00355 20 6D-1 0.00366 21 6D+2 0.00367 22 6D-2 0.00025 23 7D 0 0.00381 24 7D+1 0.00524 25 7D-1 0.01009 26 7D+2 0.00726 27 7D-2 0.00618 28 2 C 1S 1.10367 29 2S 0.88501 30 2PX 0.13861 31 2PY 0.22939 32 2PZ 0.24813 33 3S 0.79537 34 3PX 0.33574 35 3PY 0.53705 36 3PZ 0.48298 37 4S 0.30356 38 4PX 0.19390 39 4PY 0.12286 40 4PZ 0.00687 41 5S -0.12577 42 5PX 0.02259 43 5PY 0.04828 44 5PZ 0.00333 45 6D 0 0.01115 46 6D+1 0.00581 47 6D-1 0.01499 48 6D+2 0.00193 49 6D-2 0.00114 50 7D 0 0.03094 51 7D+1 0.04538 52 7D-1 0.11363 53 7D+2 0.01544 54 7D-2 0.01449 55 3 C 1S 1.10314 56 2S 0.88538 57 2PX 0.22018 58 2PY 0.21775 59 2PZ 0.22548 60 3S 0.74915 61 3PX 0.49313 62 3PY 0.49547 63 3PZ 0.50226 64 4S 0.46029 65 4PX 0.31166 66 4PY 0.26575 67 4PZ 0.30573 68 5S 0.08785 69 5PX 0.00685 70 5PY 0.01337 71 5PZ 0.00461 72 6D 0 0.00037 73 6D+1 0.00355 74 6D-1 0.00366 75 6D+2 0.00367 76 6D-2 0.00025 77 7D 0 0.00381 78 7D+1 0.00524 79 7D-1 0.01009 80 7D+2 0.00726 81 7D-2 0.00618 82 4 H 1S 0.27847 83 2S 0.48731 84 3S 0.06635 85 4PX 0.00495 86 4PY 0.01154 87 4PZ 0.00857 88 5 H 1S 0.27574 89 2S 0.49322 90 3S 0.07679 91 4PX 0.01141 92 4PY 0.00487 93 4PZ 0.00890 94 6 H 1S 0.27574 95 2S 0.49322 96 3S 0.07679 97 4PX 0.01141 98 4PY 0.00487 99 4PZ 0.00890 100 7 O 1S 1.08395 101 2S 0.90903 102 2PX 0.26263 103 2PY 0.39429 104 2PZ 0.31188 105 3S 1.01794 106 3PX 0.56164 107 3PY 0.78725 108 3PZ 0.65361 109 4S 0.89522 110 4PX 0.47173 111 4PY 0.59649 112 4PZ 0.33529 113 5S 0.05881 114 5PX 0.01630 115 5PY 0.04650 116 5PZ -0.00315 117 6D 0 0.00205 118 6D+1 0.00075 119 6D-1 0.00059 120 6D+2 0.00001 121 6D-2 0.00000 122 7D 0 0.00737 123 7D+1 0.01309 124 7D-1 0.00785 125 7D+2 0.00011 126 7D-2 -0.00002 127 8 H 1S 0.27847 128 2S 0.48731 129 3S 0.06635 130 4PX 0.00495 131 4PY 0.01154 132 4PZ 0.00857 133 9 H 1S 0.27574 134 2S 0.49322 135 3S 0.07679 136 4PX 0.01141 137 4PY 0.00487 138 4PZ 0.00890 139 10 H 1S 0.27574 140 2S 0.49322 141 3S 0.07679 142 4PX 0.01141 143 4PY 0.00487 144 4PZ 0.00890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228402 0.279908 -0.219307 0.002755 0.001600 0.001600 2 C 0.279908 4.751434 0.279908 -0.051711 -0.024946 -0.024946 3 C -0.219307 0.279908 5.228402 0.429394 0.388103 0.388103 4 H 0.002755 -0.051711 0.429394 0.517310 -0.023015 -0.023015 5 H 0.001600 -0.024946 0.388103 -0.023015 0.560225 -0.033186 6 H 0.001600 -0.024946 0.388103 -0.023015 -0.033186 0.560225 7 O -0.108438 0.478429 -0.108438 0.005777 0.001445 0.001445 8 H 0.429394 -0.051711 0.002755 -0.000267 -0.000019 -0.000019 9 H 0.388103 -0.024946 0.001600 -0.000019 -0.000271 0.000990 10 H 0.388103 -0.024946 0.001600 -0.000019 0.000990 -0.000271 7 8 9 10 1 C -0.108438 0.429394 0.388103 0.388103 2 C 0.478429 -0.051711 -0.024946 -0.024946 3 C -0.108438 0.002755 0.001600 0.001600 4 H 0.005777 -0.000267 -0.000019 -0.000019 5 H 0.001445 -0.000019 -0.000271 0.000990 6 H 0.001445 -0.000019 0.000990 -0.000271 7 O 8.152321 0.005777 0.001445 0.001445 8 H 0.005777 0.517310 -0.023015 -0.023015 9 H 0.001445 -0.023015 0.560225 -0.033186 10 H 0.001445 -0.023015 -0.033186 0.560225 Mulliken charges: 1 1 C -0.392120 2 C 0.413527 3 C -0.392120 4 H 0.142812 5 H 0.129074 6 H 0.129074 7 O -0.431208 8 H 0.142812 9 H 0.129074 10 H 0.129074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 2 C 0.413527 3 C 0.008840 7 O -0.431208 Electronic spatial extent (au): = 293.3257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.1051 Tot= 3.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4577 YY= -23.8771 ZZ= -29.3821 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4480 YY= 2.0285 ZZ= -3.4765 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -3.3537 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2592 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.8054 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3218 YYYY= -200.0457 ZZZZ= -158.3416 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.9083 XXZZ= -28.3230 YYZZ= -59.9641 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.194207376115D+02 E-N=-6.898233173766D+02 KE= 1.924176218735D+02 Symmetry A1 KE= 1.404331087132D+02 Symmetry A2 KE= 2.055085190364D+00 Symmetry B1 KE= 5.657006563482D+00 Symmetry B2 KE= 4.427242140647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.117206 29.127729 2 (A1)--O -10.267657 15.958457 3 (B2)--O -10.179255 15.952691 4 (A1)--O -10.179237 15.954269 5 (A1)--O -1.051494 2.689895 6 (A1)--O -0.777356 1.496183 7 (B2)--O -0.718892 1.364006 8 (A1)--O -0.540522 1.730733 9 (B2)--O -0.469585 1.316081 10 (B1)--O -0.468558 1.036098 11 (A1)--O -0.460237 1.628838 12 (A2)--O -0.411619 1.027543 13 (A1)--O -0.405457 1.630451 14 (B2)--O -0.388235 1.215822 15 (B1)--O -0.360637 1.792406 16 (B2)--O -0.258602 2.287609 17 (B1)--V -0.027184 1.760462 18 (A1)--V -0.003763 0.355086 19 (B2)--V 0.026180 0.301082 20 (B1)--V 0.042065 0.332368 21 (A1)--V 0.044784 0.232942 22 (A1)--V 0.052475 0.306107 23 (B2)--V 0.066437 0.274172 24 (A2)--V 0.073950 0.225724 25 (A1)--V 0.086602 0.308705 26 (A1)--V 0.098836 0.478802 27 (B1)--V 0.102129 0.329331 28 (B2)--V 0.113670 0.383994 29 (B2)--V 0.132116 0.259040 30 (A2)--V 0.148085 0.750017 31 (B1)--V 0.153189 0.606782 32 (A1)--V 0.190984 0.603725 33 (B2)--V 0.202482 0.794588 34 (A1)--V 0.212601 0.943260 35 (A1)--V 0.220441 1.410175 36 (B2)--V 0.253607 0.829184 37 (A1)--V 0.255974 0.538594 38 (B1)--V 0.277974 0.693327 39 (B2)--V 0.287265 1.323165 40 (A1)--V 0.305540 0.913702 41 (B2)--V 0.367183 0.924927 42 (A1)--V 0.378837 0.898331 43 (A2)--V 0.393946 0.800589 44 (B1)--V 0.429244 0.946606 45 (A1)--V 0.437278 1.504837 46 (B2)--V 0.460060 0.998742 47 (A1)--V 0.475760 1.747753 48 (B2)--V 0.493838 1.731590 49 (B1)--V 0.525342 1.731775 50 (A2)--V 0.555233 1.523463 51 (A1)--V 0.578751 1.513850 52 (B1)--V 0.579187 1.503570 53 (B2)--V 0.592099 1.637136 54 (A1)--V 0.631166 2.154249 55 (B2)--V 0.643532 1.650888 56 (A1)--V 0.647713 1.501290 57 (B1)--V 0.666488 1.261467 58 (A2)--V 0.666948 1.476648 59 (B2)--V 0.711960 1.833498 60 (A1)--V 0.754022 2.178788 61 (A1)--V 0.793907 2.333427 62 (B2)--V 0.893075 1.738177 63 (A1)--V 0.964943 1.980531 64 (B2)--V 0.971349 1.594646 65 (A2)--V 0.977789 1.589143 66 (B1)--V 1.022631 1.578842 67 (A1)--V 1.023555 1.894095 68 (A1)--V 1.074464 1.974553 69 (B1)--V 1.097974 2.075423 70 (B2)--V 1.109633 1.854446 71 (A2)--V 1.164644 1.723706 72 (A1)--V 1.207603 2.348166 73 (B1)--V 1.212626 2.570401 74 (B2)--V 1.212648 2.382299 75 (A1)--V 1.272377 2.429822 76 (B2)--V 1.272599 2.230510 77 (B1)--V 1.439663 2.097579 78 (A1)--V 1.446802 2.797869 79 (A2)--V 1.447677 2.103138 80 (B2)--V 1.466818 3.002161 81 (A2)--V 1.617048 2.379186 82 (A1)--V 1.638600 3.091715 83 (B1)--V 1.670454 2.419482 84 (A1)--V 1.782073 2.669994 85 (B2)--V 1.811186 2.539198 86 (A1)--V 1.848058 3.959129 87 (A2)--V 1.878270 2.815351 88 (B2)--V 1.899866 2.726219 89 (B1)--V 1.935685 3.199519 90 (A1)--V 1.943273 2.798278 91 (B1)--V 2.176092 3.923039 92 (A1)--V 2.182522 3.932889 93 (A2)--V 2.183669 3.620149 94 (B2)--V 2.247378 4.074747 95 (B2)--V 2.263676 3.203344 96 (A2)--V 2.300997 3.054083 97 (A1)--V 2.324314 4.080157 98 (B2)--V 2.348605 4.246651 99 (A1)--V 2.403878 3.277981 100 (B1)--V 2.405398 3.263326 101 (B2)--V 2.499658 3.532448 102 (A1)--V 2.553306 4.159245 103 (A2)--V 2.596936 3.920887 104 (B2)--V 2.643361 3.957893 105 (B1)--V 2.661394 4.286190 106 (A1)--V 2.669989 3.986693 107 (B2)--V 2.796365 5.355894 108 (A1)--V 2.798580 4.510673 109 (B1)--V 2.886035 5.746798 110 (B2)--V 3.006460 5.591940 111 (A2)--V 3.053861 5.909687 112 (A1)--V 3.169393 5.558215 113 (B2)--V 3.195249 5.725708 114 (B1)--V 3.235392 5.760597 115 (A1)--V 3.295957 6.643375 116 (B1)--V 3.307188 5.232350 117 (A1)--V 3.370541 5.649962 118 (A2)--V 3.393335 5.102055 119 (A2)--V 3.464578 5.188704 120 (B2)--V 3.499622 5.395316 121 (B1)--V 3.517469 5.340118 122 (A1)--V 3.538686 5.507260 123 (B2)--V 3.611154 6.035433 124 (A1)--V 3.619564 6.188967 125 (B2)--V 3.730078 5.659518 126 (A1)--V 3.821677 5.939993 127 (A2)--V 4.167259 6.136885 128 (B1)--V 4.221101 6.329878 129 (A1)--V 4.224000 7.081948 130 (B2)--V 4.246520 6.400932 131 (A1)--V 4.279506 6.790423 132 (B2)--V 4.493335 7.336282 133 (B1)--V 5.071021 11.813272 134 (B2)--V 5.299830 11.808943 135 (A1)--V 5.981163 12.323606 136 (A2)--V 6.812222 10.207632 137 (A1)--V 6.838099 10.242715 138 (B1)--V 7.054486 10.463180 139 (A1)--V 7.212118 10.658341 140 (B2)--V 7.241326 10.629341 141 (A1)--V 23.909958 60.335613 142 (A1)--V 23.955054 60.404954 143 (B2)--V 24.055910 60.406949 144 (A1)--V 49.994845 123.689675 Total kinetic energy from orbitals= 1.924176218735D+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: C3H6O acetone Storage needed: 62904 in NPA, 83503 in NBO (********** available) GSVD: LWork= 6966 too small for GESVD, short by 19845 words or 19845 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 -10.03904 2 C 1 S Val( 2S) 1.11753 -0.27644 3 C 1 S Ryd( 4S) 0.00042 1.03273 4 C 1 S Ryd( 3S) 0.00019 0.71790 5 C 1 S Ryd( 5S) 0.00000 23.22671 6 C 1 px Val( 2p) 1.20480 -0.11696 7 C 1 px Ryd( 4p) 0.00010 0.55549 8 C 1 px Ryd( 3p) 0.00003 0.21873 9 C 1 px Ryd( 5p) 0.00002 3.02353 10 C 1 py Val( 2p) 1.14377 -0.11826 11 C 1 py Ryd( 4p) 0.00173 0.60080 12 C 1 py Ryd( 3p) 0.00034 0.27143 13 C 1 py Ryd( 5p) 0.00008 2.97729 14 C 1 pz Val( 2p) 1.19287 -0.11258 15 C 1 pz Ryd( 4p) 0.00200 0.61778 16 C 1 pz Ryd( 3p) 0.00006 0.29621 17 C 1 pz Ryd( 5p) 0.00003 3.02738 18 C 1 dxy Ryd( 3d) 0.00027 1.27364 19 C 1 dxy Ryd( 4d) 0.00011 2.77779 20 C 1 dxz Ryd( 3d) 0.00171 1.63673 21 C 1 dxz Ryd( 4d) 0.00004 3.11890 22 C 1 dyz Ryd( 3d) 0.00156 1.79453 23 C 1 dyz Ryd( 4d) 0.00011 3.17705 24 C 1 dx2y2 Ryd( 3d) 0.00180 1.71485 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.18117 26 C 1 dz2 Ryd( 3d) 0.00051 1.44010 27 C 1 dz2 Ryd( 4d) 0.00011 2.94492 28 C 2 S Cor( 1S) 1.99945 -10.14585 29 C 2 S Val( 2S) 0.86512 -0.17798 30 C 2 S Ryd( 3S) 0.00458 0.71271 31 C 2 S Ryd( 4S) 0.00014 5.08434 32 C 2 S Ryd( 5S) 0.00001 18.33786 33 C 2 px Val( 2p) 0.70755 -0.11856 34 C 2 px Ryd( 4p) 0.00119 0.69870 35 C 2 px Ryd( 3p) 0.00031 0.41897 36 C 2 px Ryd( 5p) 0.00018 2.39235 37 C 2 py Val( 2p) 1.00487 -0.06854 38 C 2 py Ryd( 4p) 0.00345 1.27440 39 C 2 py Ryd( 3p) 0.00074 0.46137 40 C 2 py Ryd( 5p) 0.00016 2.26987 41 C 2 pz Val( 2p) 0.81173 -0.00746 42 C 2 pz Ryd( 4p) 0.01645 0.94213 43 C 2 pz Ryd( 3p) 0.00057 0.51475 44 C 2 pz Ryd( 5p) 0.00006 2.56206 45 C 2 dxy Ryd( 4d) 0.00030 2.63804 46 C 2 dxy Ryd( 3d) 0.00002 2.28405 47 C 2 dxz Ryd( 4d) 0.00120 2.90159 48 C 2 dxz Ryd( 3d) 0.00006 2.45726 49 C 2 dyz Ryd( 3d) 0.00206 3.16564 50 C 2 dyz Ryd( 4d) 0.00003 3.21063 51 C 2 dx2y2 Ryd( 4d) 0.00027 2.80963 52 C 2 dx2y2 Ryd( 3d) 0.00004 2.53287 53 C 2 dz2 Ryd( 4d) 0.00113 3.35125 54 C 2 dz2 Ryd( 3d) 0.00005 2.60311 55 C 3 S Cor( 1S) 1.99927 -10.03904 56 C 3 S Val( 2S) 1.11753 -0.27644 57 C 3 S Ryd( 4S) 0.00042 1.03273 58 C 3 S Ryd( 3S) 0.00019 0.71790 59 C 3 S Ryd( 5S) 0.00000 23.22671 60 C 3 px Val( 2p) 1.20480 -0.11696 61 C 3 px Ryd( 4p) 0.00010 0.55549 62 C 3 px Ryd( 3p) 0.00003 0.21873 63 C 3 px Ryd( 5p) 0.00002 3.02353 64 C 3 py Val( 2p) 1.14377 -0.11826 65 C 3 py Ryd( 4p) 0.00173 0.60080 66 C 3 py Ryd( 3p) 0.00034 0.27143 67 C 3 py Ryd( 5p) 0.00008 2.97729 68 C 3 pz Val( 2p) 1.19287 -0.11258 69 C 3 pz Ryd( 4p) 0.00200 0.61778 70 C 3 pz Ryd( 3p) 0.00006 0.29621 71 C 3 pz Ryd( 5p) 0.00003 3.02738 72 C 3 dxy Ryd( 3d) 0.00027 1.27364 73 C 3 dxy Ryd( 4d) 0.00011 2.77779 74 C 3 dxz Ryd( 3d) 0.00171 1.63673 75 C 3 dxz Ryd( 4d) 0.00004 3.11890 76 C 3 dyz Ryd( 3d) 0.00156 1.79453 77 C 3 dyz Ryd( 4d) 0.00011 3.17705 78 C 3 dx2y2 Ryd( 3d) 0.00180 1.71485 79 C 3 dx2y2 Ryd( 4d) 0.00005 3.18117 80 C 3 dz2 Ryd( 3d) 0.00051 1.44010 81 C 3 dz2 Ryd( 4d) 0.00011 2.94492 82 H 4 S Val( 1S) 0.77355 0.03367 83 H 4 S Ryd( 2S) 0.00129 0.89182 84 H 4 S Ryd( 3S) 0.00008 1.85531 85 H 4 px Ryd( 2p) 0.00012 1.89390 86 H 4 py Ryd( 2p) 0.00020 2.54419 87 H 4 pz Ryd( 2p) 0.00017 2.28145 88 H 5 S Val( 1S) 0.78058 0.01078 89 H 5 S Ryd( 2S) 0.00073 0.56835 90 H 5 S Ryd( 3S) 0.00007 2.17969 91 H 5 px Ryd( 2p) 0.00018 2.47287 92 H 5 py Ryd( 2p) 0.00013 1.95871 93 H 5 pz Ryd( 2p) 0.00015 2.23126 94 H 6 S Val( 1S) 0.78058 0.01078 95 H 6 S Ryd( 2S) 0.00073 0.56835 96 H 6 S Ryd( 3S) 0.00007 2.17969 97 H 6 px Ryd( 2p) 0.00018 2.47287 98 H 6 py Ryd( 2p) 0.00013 1.95871 99 H 6 pz Ryd( 2p) 0.00015 2.23126 100 O 7 S Cor( 1S) 1.99974 -18.84566 101 O 7 S Val( 2S) 1.69302 -0.89427 102 O 7 S Ryd( 3S) 0.00053 1.32311 103 O 7 S Ryd( 4S) 0.00002 1.36054 104 O 7 S Ryd( 5S) 0.00000 49.55624 105 O 7 px Val( 2p) 1.35706 -0.25169 106 O 7 px Ryd( 3p) 0.00083 0.52243 107 O 7 px Ryd( 4p) 0.00002 0.92550 108 O 7 px Ryd( 5p) 0.00001 4.99972 109 O 7 py Val( 2p) 1.88644 -0.26550 110 O 7 py Ryd( 3p) 0.00675 0.63123 111 O 7 py Ryd( 4p) 0.00001 1.11400 112 O 7 py Ryd( 5p) 0.00000 5.11027 113 O 7 pz Val( 2p) 1.59562 -0.31291 114 O 7 pz Ryd( 3p) 0.00075 0.58029 115 O 7 pz Ryd( 4p) 0.00008 1.19437 116 O 7 pz Ryd( 5p) 0.00008 5.59236 117 O 7 dxy Ryd( 3d) 0.00004 1.50203 118 O 7 dxy Ryd( 4d) 0.00000 6.73420 119 O 7 dxz Ryd( 3d) 0.00567 1.61719 120 O 7 dxz Ryd( 4d) 0.00001 6.87600 121 O 7 dyz Ryd( 3d) 0.00552 1.82105 122 O 7 dyz Ryd( 4d) 0.00009 7.00307 123 O 7 dx2y2 Ryd( 3d) 0.00007 1.54849 124 O 7 dx2y2 Ryd( 4d) 0.00000 6.76663 125 O 7 dz2 Ryd( 3d) 0.00876 2.18416 126 O 7 dz2 Ryd( 4d) 0.00002 7.06777 127 H 8 S Val( 1S) 0.77355 0.03367 128 H 8 S Ryd( 2S) 0.00129 0.89182 129 H 8 S Ryd( 3S) 0.00008 1.85531 130 H 8 px Ryd( 2p) 0.00012 1.89390 131 H 8 py Ryd( 2p) 0.00020 2.54419 132 H 8 pz Ryd( 2p) 0.00017 2.28145 133 H 9 S Val( 1S) 0.78058 0.01078 134 H 9 S Ryd( 2S) 0.00073 0.56835 135 H 9 S Ryd( 3S) 0.00007 2.17969 136 H 9 px Ryd( 2p) 0.00018 2.47287 137 H 9 py Ryd( 2p) 0.00013 1.95871 138 H 9 pz Ryd( 2p) 0.00015 2.23126 139 H 10 S Val( 1S) 0.78058 0.01078 140 H 10 S Ryd( 2S) 0.00073 0.56835 141 H 10 S Ryd( 3S) 0.00007 2.17969 142 H 10 px Ryd( 2p) 0.00018 2.47287 143 H 10 py Ryd( 2p) 0.00013 1.95871 144 H 10 pz Ryd( 2p) 0.00015 2.23126 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.66949 1.99927 4.65897 0.01126 6.66949 C 2 0.57831 1.99945 3.38927 0.03297 5.42169 C 3 -0.66949 1.99927 4.65897 0.01126 6.66949 H 4 0.22459 0.00000 0.77355 0.00185 0.77541 H 5 0.21816 0.00000 0.78058 0.00126 0.78184 H 6 0.21816 0.00000 0.78058 0.00126 0.78184 O 7 -0.56114 1.99974 6.53214 0.02926 8.56114 H 8 0.22459 0.00000 0.77355 0.00185 0.77541 H 9 0.21816 0.00000 0.78058 0.00126 0.78184 H 10 0.21816 0.00000 0.78058 0.00126 0.78184 ======================================================================= * Total * -0.00000 7.99773 23.90876 0.09351 32.00000 Natural Population -------------------------------------------------------- Core 7.99773 ( 99.9716% of 8) Valence 23.90876 ( 99.6198% of 24) Natural Minimal Basis 31.90649 ( 99.7078% of 32) Natural Rydberg Basis 0.09351 ( 0.2922% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.54)3d( 0.01) C 2 [core]2S( 0.87)2p( 2.52)4p( 0.02) C 3 [core]2S( 1.12)2p( 3.54)3d( 0.01) H 4 1S( 0.77) H 5 1S( 0.78) H 6 1S( 0.78) O 7 [core]2S( 1.69)2p( 4.84)3p( 0.01)3d( 0.02) H 8 1S( 0.77) H 9 1S( 0.78) H 10 1S( 0.78) 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 31.31122 0.68878 4 11 0 1 2 1 0.06 2(2) 1.90 31.31122 0.68878 4 11 0 1 2 1 0.06 3(1) 1.80 31.69654 0.30346 4 10 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 7.99772 ( 99.971% of 8) Valence Lewis 23.69882 ( 98.745% of 24) ================== ============================ Total Lewis 31.69654 ( 99.052% of 32) ----------------------------------------------------- Valence non-Lewis 0.25301 ( 0.791% of 32) Rydberg non-Lewis 0.05045 ( 0.158% of 32) ================== ============================ Total non-Lewis 0.30346 ( 0.948% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99077) BD ( 1) C 1 - C 2 ( 51.37%) 0.7167* C 1 s( 28.30%)p 2.53( 71.54%)d 0.01( 0.16%) 0.0002 0.5319 0.0032 -0.0091 0.0001 -0.0000 0.0000 0.0000 0.0000 0.7208 -0.0050 -0.0131 -0.0025 0.4423 -0.0084 -0.0039 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0304 -0.0022 -0.0239 0.0005 -0.0073 0.0021 ( 48.63%) 0.6974* C 2 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0001 0.5862 0.0159 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0034 0.0074 0.0062 -0.3946 -0.0101 0.0108 0.0011 0.0000 0.0000 0.0000 0.0000 0.0166 -0.0025 -0.0086 0.0029 -0.0056 -0.0003 2. (1.98933) BD ( 1) C 1 - H 8 ( 61.24%) 0.7826* C 1 s( 24.87%)p 3.02( 75.06%)d 0.00( 0.07%) 0.0001 -0.4987 0.0005 -0.0040 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.6894 -0.0024 0.0071 0.0008 -0.5245 -0.0131 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0208 0.0071 0.0152 0.0018 -0.0042 -0.0010 ( 38.76%) 0.6226* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0003 0.0000 -0.0118 0.0104 3. (1.97229) BD ( 1) C 1 - H 9 ( 60.59%) 0.7784* C 1 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) 0.0001 -0.4837 -0.0000 -0.0026 0.0002 0.7066 0.0026 0.0008 0.0014 0.0411 -0.0149 0.0025 -0.0005 0.5136 -0.0017 0.0023 -0.0003 0.0079 -0.0047 -0.0260 -0.0027 0.0001 0.0005 -0.0176 -0.0029 -0.0005 -0.0000 ( 39.41%) 0.6278* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0116 -0.0010 -0.0090 4. (1.97229) BD ( 1) C 1 - H 10 ( 60.59%) 0.7784* C 1 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) -0.0001 0.4837 0.0000 0.0026 -0.0002 0.7066 0.0026 0.0008 0.0014 -0.0411 0.0149 -0.0025 0.0005 -0.5136 0.0017 -0.0023 0.0003 0.0079 -0.0047 -0.0260 -0.0027 -0.0001 -0.0005 0.0176 0.0029 0.0005 0.0000 ( 39.41%) 0.6278* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 -0.0116 0.0010 0.0090 5. (1.99077) BD ( 1) C 2 - C 3 ( 48.63%) 0.6974* C 2 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0001 0.5862 0.0159 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0034 -0.0074 -0.0062 -0.3946 -0.0101 0.0108 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0025 -0.0086 0.0029 -0.0056 -0.0003 ( 51.37%) 0.7167* C 3 s( 28.30%)p 2.53( 71.54%)d 0.01( 0.16%) 0.0002 0.5319 0.0032 -0.0091 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.7208 0.0050 0.0131 0.0025 0.4423 -0.0084 -0.0039 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0304 0.0022 -0.0239 0.0005 -0.0073 0.0021 6. (1.99686) BD ( 1) C 2 - O 7 ( 34.12%) 0.5841* C 2 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.12%) 0.0000 0.5568 -0.0465 -0.0004 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8262 -0.0631 -0.0040 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0041 0.0050 0.0338 -0.0059 ( 65.88%) 0.8116* O 7 s( 43.19%)p 1.30( 56.31%)d 0.01( 0.50%) 0.0000 0.6571 -0.0116 0.0021 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7501 0.0190 0.0011 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0002 0.0707 0.0041 7. (1.98240) BD ( 2) C 2 - O 7 ( 32.72%) 0.5721* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0376 0.0177 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 67.28%) 0.8202* O 7 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0163 0.0031 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0641 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.98933) BD ( 1) C 3 - H 4 ( 61.24%) 0.7826* C 3 s( 24.87%)p 3.02( 75.06%)d 0.00( 0.07%) -0.0001 0.4987 -0.0005 0.0040 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.6894 -0.0024 0.0071 0.0008 0.5245 0.0131 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0208 0.0071 -0.0152 -0.0018 0.0042 0.0010 ( 38.76%) 0.6226* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0003 0.0000 -0.0118 -0.0104 9. (1.97229) BD ( 1) C 3 - H 5 ( 60.59%) 0.7784* C 3 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) -0.0001 0.4837 0.0000 0.0026 -0.0002 0.7066 0.0026 0.0008 0.0014 0.0411 -0.0149 0.0025 -0.0005 -0.5136 0.0017 -0.0023 0.0003 -0.0079 0.0047 -0.0260 -0.0027 0.0001 0.0005 0.0176 0.0029 0.0005 0.0000 ( 39.41%) 0.6278* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 -0.0116 -0.0010 0.0090 10. (1.97229) BD ( 1) C 3 - H 6 ( 60.59%) 0.7784* C 3 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) 0.0001 -0.4837 -0.0000 -0.0026 0.0002 0.7066 0.0026 0.0008 0.0014 -0.0411 0.0149 -0.0025 0.0005 0.5136 -0.0017 0.0023 -0.0003 -0.0079 0.0047 -0.0260 -0.0027 -0.0001 -0.0005 -0.0176 -0.0029 -0.0005 -0.0000 ( 39.41%) 0.6278* H 6 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0116 0.0010 -0.0090 11. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 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 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 12. (1.99945) CR ( 1) C 2 s(100.00%) 1.0000 -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 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 13. (1.99926) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 14. (1.99974) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -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. (1.97746) LP ( 1) O 7 s( 56.77%)p 0.76( 43.13%)d 0.00( 0.10%) -0.0005 0.7534 0.0067 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6567 -0.0035 -0.0017 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0023 0.0004 -0.0323 -0.0004 16. (1.89274) LP ( 2) O 7 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0220 -0.0007 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0532 0.0033 0.0000 0.0000 0.0000 0.0000 17. (0.00235) RY*( 1) C 1 s( 3.20%)p29.21( 93.37%)d 1.08( 3.44%) -0.0000 0.0026 0.1091 0.1416 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0072 -0.5726 -0.0617 -0.0421 -0.0143 0.7698 -0.0423 -0.0747 -0.0000 0.0000 0.0000 0.0000 0.0384 -0.1267 -0.0894 -0.0390 0.0217 -0.0827 18. (0.00145) RY*( 2) C 1 s( 20.01%)p 2.47( 49.44%)d 1.53( 30.55%) 0.0000 0.0062 0.4469 -0.0165 0.0049 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.4938 -0.1117 0.0368 -0.0016 -0.4773 -0.0577 -0.0735 -0.0000 0.0000 0.0000 0.0000 0.1918 -0.0490 0.1959 -0.0941 0.4260 -0.1940 19. (0.00041) RY*( 3) C 1 s( 15.88%)p 2.27( 36.02%)d 3.03( 48.10%) 0.0000 0.0056 0.3617 -0.1659 -0.0188 -0.0000 0.0000 0.0000 0.0000 -0.0133 -0.2995 0.3618 -0.2604 -0.0160 -0.2088 -0.1245 0.1111 0.0000 -0.0000 -0.0000 -0.0000 -0.0248 0.0115 -0.3196 0.1047 -0.5388 0.2773 20. (0.00028) RY*( 4) C 1 s( 0.00%)p 1.00( 37.46%)d 1.67( 62.54%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0299 0.5496 -0.2411 0.1160 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0966 -0.4222 -0.6586 0.0642 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (0.00017) RY*( 5) C 1 s( 0.00%)p 1.00( 15.79%)d 5.33( 84.21%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0077 -0.1771 0.2400 -0.2624 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8217 -0.2493 0.0302 0.3223 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 22. (0.00014) RY*( 6) C 1 s( 37.79%)p 1.31( 49.37%)d 0.34( 12.84%) -0.0000 -0.0025 0.5818 0.1986 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0177 0.4588 0.3300 -0.2544 0.0182 0.2321 -0.2102 -0.1043 -0.0000 0.0000 0.0000 0.0000 -0.1823 -0.0313 0.2236 -0.0096 0.2052 -0.0447 23. (0.00006) RY*( 7) C 1 s( 0.95%)p78.26( 74.71%)d25.49( 24.34%) 24. (0.00002) RY*( 8) C 1 s( 14.55%)p 3.59( 52.24%)d 2.28( 33.20%) 25. (0.00002) RY*( 9) C 1 s( 2.47%)p12.83( 31.72%)d26.63( 65.81%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 88.33%)d 0.13( 11.67%) 27. (0.00001) RY*(11) C 1 s( 5.04%)p17.61( 88.72%)d 1.24( 6.24%) 28. (0.00000) RY*(12) C 1 s( 0.31%)p99.99( 86.99%)d40.75( 12.70%) 29. (0.00000) RY*(13) C 1 s( 0.00%)p 1.00( 91.81%)d 0.09( 8.19%) 30. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 35.26%)d 1.84( 64.74%) 31. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 30.33%)d 2.30( 69.67%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.18%)d83.59( 98.82%) 33. (0.00000) RY*(17) C 1 s( 98.56%)p 0.01( 1.15%)d 0.00( 0.29%) 34. (0.00000) RY*(18) C 1 s( 2.51%)p 1.20( 3.01%)d37.60( 94.48%) 35. (0.00000) RY*(19) C 1 s( 6.20%)p 3.32( 20.60%)d11.81( 73.20%) 36. (0.00000) RY*(20) C 1 s( 1.91%)p 3.16( 6.03%)d48.28( 92.06%) 37. (0.00000) RY*(21) C 1 s( 90.65%)p 0.05( 4.72%)d 0.05( 4.63%) 38. (0.00000) RY*(22) C 1 s( 0.00%)p 1.00( 2.16%)d45.22( 97.83%) 39. (0.01616) RY*( 1) C 2 s( 16.11%)p 5.20( 83.78%)d 0.01( 0.11%) -0.0000 0.0466 0.3984 0.0013 -0.0163 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0602 0.9119 -0.0476 -0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0039 -0.0053 0.0128 0.0291 40. (0.00456) RY*( 2) C 2 s( 0.00%)p 1.00( 74.23%)d 0.35( 25.77%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.8089 0.2958 -0.0046 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5047 -0.0552 -0.0000 0.0000 -0.0000 0.0000 41. (0.00153) RY*( 3) C 2 s( 0.00%)p 1.00( 49.50%)d 1.02( 50.50%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 -0.5862 0.3886 -0.0007 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7106 -0.0052 -0.0000 -0.0000 0.0000 0.0000 42. (0.00148) RY*( 4) C 2 s( 0.00%)p 1.00( 52.82%)d 0.89( 47.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0525 0.6703 -0.1530 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6609 0.1871 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00086) RY*( 5) C 2 s( 4.63%)p 8.52( 39.47%)d12.07( 55.90%) 0.0000 -0.0009 0.2101 -0.0461 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0407 -0.0602 0.5842 -0.2192 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.3537 -0.0288 -0.6548 0.0662 44. (0.00031) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.9715 0.2371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (0.00024) RY*( 7) C 2 s( 0.00%)p 1.00( 81.33%)d 0.23( 18.67%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0181 0.7364 -0.5203 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4188 -0.1064 -0.0000 0.0000 -0.0000 -0.0000 46. (0.00023) RY*( 8) C 2 s( 70.57%)p 0.13( 9.16%)d 0.29( 20.27%) -0.0000 0.0075 -0.5071 0.6696 0.0117 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0068 0.2261 -0.1525 0.1310 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.3304 0.0737 -0.2518 -0.1571 47. (0.00010) RY*( 9) C 2 s( 80.72%)p 0.17( 14.07%)d 0.06( 5.21%) 48. (0.00003) RY*(10) C 2 s( 8.47%)p 6.91( 58.53%)d 3.90( 33.00%) 49. (0.00001) RY*(11) C 2 s( 0.00%)p 1.00( 93.57%)d 0.07( 6.43%) 50. (0.00000) RY*(12) C 2 s( 7.58%)p11.82( 89.55%)d 0.38( 2.87%) 51. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 97.34%)d 0.03( 2.66%) 52. (0.00000) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 49.30%)d 1.03( 50.70%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 1.92%)d50.95( 98.08%) 55. (0.00000) RY*(17) C 2 s( 99.31%)p 0.00( 0.38%)d 0.00( 0.31%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.42%)d69.21( 98.58%) 57. (0.00000) RY*(19) C 2 s( 7.09%)p 0.37( 2.59%)d12.73( 90.31%) 58. (0.00000) RY*(20) C 2 s( 2.74%)p 0.31( 0.85%)d35.17( 96.41%) 59. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 60. (0.00000) RY*(22) C 2 s( 2.77%)p 0.64( 1.76%)d34.50( 95.47%) 61. (0.00235) RY*( 1) C 3 s( 3.20%)p29.21( 93.37%)d 1.08( 3.44%) -0.0000 0.0026 0.1091 0.1416 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 0.5726 0.0617 0.0421 -0.0143 0.7698 -0.0423 -0.0747 0.0000 -0.0000 0.0000 0.0000 -0.0384 0.1267 -0.0894 -0.0390 0.0217 -0.0827 62. (0.00145) RY*( 2) C 3 s( 20.01%)p 2.47( 49.44%)d 1.53( 30.55%) 0.0000 0.0062 0.4469 -0.0165 0.0049 -0.0000 -0.0000 -0.0000 -0.0000 0.0139 0.4938 0.1117 -0.0368 -0.0016 -0.4773 -0.0577 -0.0735 0.0000 -0.0000 0.0000 -0.0000 -0.1918 0.0490 0.1959 -0.0941 0.4260 -0.1940 63. (0.00041) RY*( 3) C 3 s( 15.88%)p 2.27( 36.02%)d 3.03( 48.10%) 0.0000 0.0056 0.3617 -0.1659 -0.0188 0.0000 0.0000 0.0000 0.0000 0.0133 0.2995 -0.3618 0.2604 -0.0160 -0.2088 -0.1245 0.1111 -0.0000 0.0000 -0.0000 -0.0000 0.0248 -0.0115 -0.3196 0.1047 -0.5388 0.2773 64. (0.00028) RY*( 4) C 3 s( 0.00%)p 1.00( 37.46%)d 1.67( 62.54%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0299 0.5496 -0.2411 0.1160 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0966 0.4222 -0.6586 0.0642 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 65. (0.00017) RY*( 5) C 3 s( 0.00%)p 1.00( 15.79%)d 5.33( 84.21%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0077 0.1771 -0.2400 0.2624 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8217 -0.2493 -0.0302 -0.3223 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 66. (0.00014) RY*( 6) C 3 s( 37.79%)p 1.31( 49.37%)d 0.34( 12.84%) -0.0000 -0.0025 0.5818 0.1986 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0177 -0.4588 -0.3300 0.2544 0.0182 0.2321 -0.2102 -0.1043 0.0000 -0.0000 0.0000 0.0000 0.1823 0.0313 0.2236 -0.0096 0.2052 -0.0447 67. (0.00006) RY*( 7) C 3 s( 0.95%)p78.26( 74.71%)d25.49( 24.34%) 68. (0.00002) RY*( 8) C 3 s( 14.55%)p 3.59( 52.24%)d 2.28( 33.20%) 69. (0.00002) RY*( 9) C 3 s( 2.47%)p12.83( 31.72%)d26.63( 65.81%) 70. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 88.33%)d 0.13( 11.67%) 71. (0.00001) RY*(11) C 3 s( 5.04%)p17.61( 88.72%)d 1.24( 6.24%) 72. (0.00000) RY*(12) C 3 s( 0.31%)p99.99( 86.99%)d40.75( 12.70%) 73. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 91.81%)d 0.09( 8.19%) 74. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 35.26%)d 1.84( 64.74%) 75. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 30.33%)d 2.30( 69.67%) 76. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 1.18%)d83.59( 98.82%) 77. (0.00000) RY*(17) C 3 s( 98.56%)p 0.01( 1.15%)d 0.00( 0.29%) 78. (0.00000) RY*(18) C 3 s( 2.51%)p 1.20( 3.01%)d37.60( 94.48%) 79. (0.00000) RY*(19) C 3 s( 6.20%)p 3.32( 20.60%)d11.81( 73.20%) 80. (0.00000) RY*(20) C 3 s( 1.91%)p 3.16( 6.03%)d48.28( 92.06%) 81. (0.00000) RY*(21) C 3 s( 90.65%)p 0.05( 4.72%)d 0.05( 4.63%) 82. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 2.16%)d45.22( 97.83%) 83. (0.00131) RY*( 1) H 4 s( 98.09%)p 0.02( 1.91%) -0.0027 0.9904 -0.0015 0.0000 -0.1382 -0.0025 84. (0.00011) RY*( 2) H 4 s( 42.44%)p 1.36( 57.56%) 0.0061 -0.0153 0.6512 0.0000 -0.1303 0.7474 85. (0.00012) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 86. (0.00008) RY*( 4) H 4 s( 28.92%)p 2.46( 71.08%) 87. (0.00003) RY*( 5) H 4 s( 30.59%)p 2.27( 69.41%) 88. (0.00077) RY*( 1) H 5 s( 94.55%)p 0.06( 5.45%) -0.0036 0.9724 0.0020 -0.1517 -0.1370 0.1127 89. (0.00012) RY*( 2) H 5 s( 17.00%)p 4.88( 83.00%) 0.0004 -0.0974 0.4006 0.3182 -0.8054 0.2830 90. (0.00011) RY*( 3) H 5 s( 4.49%)p21.30( 95.51%) -0.0010 0.0559 0.2043 0.4268 0.5140 0.7133 91. (0.00006) RY*( 4) H 5 s( 79.35%)p 0.26( 20.65%) 92. (0.00003) RY*( 5) H 5 s( 4.64%)p20.56( 95.36%) 93. (0.00077) RY*( 1) H 6 s( 94.55%)p 0.06( 5.45%) -0.0036 0.9724 0.0020 0.1517 -0.1370 0.1127 94. (0.00012) RY*( 2) H 6 s( 17.00%)p 4.88( 83.00%) 0.0004 -0.0974 0.4006 -0.3182 -0.8054 0.2830 95. (0.00011) RY*( 3) H 6 s( 4.49%)p21.30( 95.51%) -0.0010 0.0559 0.2043 -0.4268 0.5140 0.7133 96. (0.00006) RY*( 4) H 6 s( 79.35%)p 0.26( 20.65%) 97. (0.00003) RY*( 5) H 6 s( 4.64%)p20.56( 95.36%) 98. (0.00590) RY*( 1) O 7 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.9941 -0.0188 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0266 0.1004 0.0000 0.0000 0.0000 0.0000 99. (0.00063) RY*( 2) O 7 s( 0.00%)p 1.00( 96.32%)d 0.04( 3.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.9758 0.1040 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1181 0.1513 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100. (0.00049) RY*( 3) O 7 s( 48.31%)p 1.01( 48.92%)d 0.06( 2.77%) -0.0000 -0.0019 0.6830 0.1286 -0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0045 0.6043 0.3468 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1282 0.0167 -0.0820 -0.0650 101. (0.00017) RY*( 4) O 7 s( 0.00%)p 1.00( 1.59%)d61.89( 98.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0518 0.0040 0.0242 0.1123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9556 -0.2662 0.0000 0.0000 0.0000 0.0000 102. (0.00014) RY*( 5) O 7 s( 16.68%)p 2.52( 42.07%)d 2.47( 41.26%) -0.0000 0.0224 0.4004 0.0756 0.0139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0604 -0.6181 0.0607 -0.1770 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.2155 0.0245 -0.6035 -0.0366 103. (0.00006) RY*( 6) O 7 s( 6.10%)p 7.94( 48.44%)d 7.45( 45.46%) 104. (0.00004) RY*( 7) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 105. (0.00002) RY*( 8) O 7 s( 27.86%)p 0.85( 23.78%)d 1.74( 48.36%) 106. (0.00000) RY*( 9) O 7 s( 0.00%)p 1.00( 98.74%)d 0.01( 1.26%) 107. (0.00000) RY*(10) O 7 s( 94.45%)p 0.00( 0.10%)d 0.06( 5.45%) 108. (0.00000) RY*(11) O 7 s( 4.47%)p14.94( 66.72%)d 6.45( 28.82%) 109. (0.00000) RY*(12) O 7 s( 1.90%)p36.35( 69.14%)d15.22( 28.95%) 110. (0.00000) RY*(13) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 111. (0.00000) RY*(14) O 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 112. (0.00000) RY*(15) O 7 s( 0.00%)p 1.00( 1.84%)d53.40( 98.16%) 113. (0.00000) RY*(16) O 7 s( 0.00%)p 1.00( 2.26%)d43.31( 97.74%) 114. (0.00000) RY*(17) O 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 115. (0.00000) RY*(18) O 7 s( 0.00%)p 1.00( 1.09%)d90.61( 98.91%) 116. (0.00000) RY*(19) O 7 s( 99.80%)p 0.00( 0.10%)d 0.00( 0.10%) 117. (0.00000) RY*(20) O 7 s( 0.06%)p15.35( 0.94%)d99.99( 99.00%) 118. (0.00001) RY*(21) O 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 119. (0.00000) RY*(22) O 7 s( 0.43%)p 0.83( 0.35%)d99.99( 99.22%) 120. (0.00131) RY*( 1) H 8 s( 98.09%)p 0.02( 1.91%) -0.0027 0.9904 -0.0015 0.0000 0.1382 -0.0025 121. (0.00011) RY*( 2) H 8 s( 42.44%)p 1.36( 57.56%) 0.0061 -0.0153 0.6512 0.0000 0.1303 0.7474 122. (0.00012) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 123. (0.00008) RY*( 4) H 8 s( 28.92%)p 2.46( 71.08%) 124. (0.00003) RY*( 5) H 8 s( 30.59%)p 2.27( 69.41%) 125. (0.00077) RY*( 1) H 9 s( 94.55%)p 0.06( 5.45%) -0.0036 0.9724 0.0020 0.1517 0.1370 0.1127 126. (0.00012) RY*( 2) H 9 s( 17.00%)p 4.88( 83.00%) 0.0004 -0.0974 0.4006 -0.3182 0.8054 0.2830 127. (0.00011) RY*( 3) H 9 s( 4.49%)p21.30( 95.51%) -0.0010 0.0559 0.2043 -0.4268 -0.5140 0.7133 128. (0.00006) RY*( 4) H 9 s( 79.35%)p 0.26( 20.65%) 129. (0.00003) RY*( 5) H 9 s( 4.64%)p20.56( 95.36%) 130. (0.00077) RY*( 1) H 10 s( 94.55%)p 0.06( 5.45%) -0.0036 0.9724 0.0020 -0.1517 0.1370 0.1127 131. (0.00012) RY*( 2) H 10 s( 17.00%)p 4.88( 83.00%) 0.0004 -0.0974 0.4006 0.3182 0.8054 0.2830 132. (0.00011) RY*( 3) H 10 s( 4.49%)p21.30( 95.51%) -0.0010 0.0559 0.2043 0.4268 -0.5140 0.7133 133. (0.00006) RY*( 4) H 10 s( 79.35%)p 0.26( 20.65%) 134. (0.00003) RY*( 5) H 10 s( 4.64%)p20.56( 95.36%) 135. (0.05830) BD*( 1) C 1 - C 2 ( 48.63%) 0.6974* C 1 s( 28.30%)p 2.53( 71.54%)d 0.01( 0.16%) -0.0002 -0.5319 -0.0032 0.0091 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.7208 0.0050 0.0131 0.0025 -0.4423 0.0084 0.0039 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0304 0.0022 0.0239 -0.0005 0.0073 -0.0021 ( 51.37%) -0.7167* C 2 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) -0.0001 -0.5862 -0.0159 -0.0004 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.7068 -0.0034 -0.0074 -0.0062 0.3946 0.0101 -0.0108 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0166 0.0025 0.0086 -0.0029 0.0056 0.0003 136. (0.00439) BD*( 1) C 1 - H 8 ( 38.76%) 0.6226* C 1 s( 24.87%)p 3.02( 75.06%)d 0.00( 0.07%) -0.0001 0.4987 -0.0005 0.0040 0.0003 0.0000 0.0000 0.0000 0.0000 -0.6894 0.0024 -0.0071 -0.0008 0.5245 0.0131 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0208 -0.0071 -0.0152 -0.0018 0.0042 0.0010 ( 61.24%) -0.7826* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0010 0.0003 -0.0000 0.0118 -0.0104 137. (0.00564) BD*( 1) C 1 - H 9 ( 39.41%) 0.6278* C 1 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) -0.0001 0.4837 0.0000 0.0026 -0.0002 -0.7066 -0.0026 -0.0008 -0.0014 -0.0411 0.0149 -0.0025 0.0005 -0.5136 0.0017 -0.0023 0.0003 -0.0079 0.0047 0.0260 0.0027 -0.0001 -0.0005 0.0176 0.0029 0.0005 0.0000 ( 60.59%) -0.7784* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0116 0.0010 0.0090 138. (0.00564) BD*( 1) C 1 - H 10 ( 39.41%) 0.6278* C 1 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) 0.0001 -0.4837 -0.0000 -0.0026 0.0002 -0.7066 -0.0026 -0.0008 -0.0014 0.0411 -0.0149 0.0025 -0.0005 0.5136 -0.0017 0.0023 -0.0003 -0.0079 0.0047 0.0260 0.0027 0.0001 0.0005 -0.0176 -0.0029 -0.0005 -0.0000 ( 60.59%) -0.7784* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 0.0116 -0.0010 -0.0090 139. (0.05830) BD*( 1) C 2 - C 3 ( 51.37%) 0.7167* C 2 s( 34.39%)p 1.91( 65.57%)d 0.00( 0.04%) 0.0001 0.5862 0.0159 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0034 -0.0074 -0.0062 -0.3946 -0.0101 0.0108 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0025 -0.0086 0.0029 -0.0056 -0.0003 ( 48.63%) -0.6974* C 3 s( 28.30%)p 2.53( 71.54%)d 0.01( 0.16%) 0.0002 0.5319 0.0032 -0.0091 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.7208 0.0050 0.0131 0.0025 0.4423 -0.0084 -0.0039 -0.0003 -0.0000 0.0000 0.0000 -0.0000 -0.0304 0.0022 -0.0239 0.0005 -0.0073 0.0021 140. (0.01549) BD*( 1) C 2 - O 7 ( 65.88%) 0.8116* C 2 s( 31.22%)p 2.20( 68.66%)d 0.00( 0.12%) 0.0000 0.5568 -0.0465 -0.0004 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8262 -0.0631 -0.0040 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0041 0.0050 0.0338 -0.0059 ( 34.12%) -0.5841* O 7 s( 43.19%)p 1.30( 56.31%)d 0.01( 0.50%) 0.0000 0.6571 -0.0116 0.0021 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7501 0.0190 0.0011 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0002 0.0707 0.0041 141. (0.08958) BD*( 2) C 2 - O 7 ( 67.28%) 0.8202* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0376 0.0177 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0381 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 32.72%) -0.5721* O 7 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0163 0.0031 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0641 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 142. (0.00439) BD*( 1) C 3 - H 4 ( 38.76%) 0.6226* C 3 s( 24.87%)p 3.02( 75.06%)d 0.00( 0.07%) 0.0001 -0.4987 0.0005 -0.0040 -0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.6894 0.0024 -0.0071 -0.0008 -0.5245 -0.0131 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0208 -0.0071 0.0152 0.0018 -0.0042 -0.0010 ( 61.24%) -0.7826* H 4 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0010 -0.0003 -0.0000 0.0118 0.0104 143. (0.00564) BD*( 1) C 3 - H 5 ( 39.41%) 0.6278* C 3 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) 0.0001 -0.4837 -0.0000 -0.0026 0.0002 -0.7066 -0.0026 -0.0008 -0.0014 -0.0411 0.0149 -0.0025 0.0005 0.5136 -0.0017 0.0023 -0.0003 0.0079 -0.0047 0.0260 0.0027 -0.0001 -0.0005 -0.0176 -0.0029 -0.0005 -0.0000 ( 60.59%) -0.7784* H 5 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 0.0116 0.0010 -0.0090 144. (0.00564) BD*( 1) C 3 - H 6 ( 39.41%) 0.6278* C 3 s( 23.40%)p 3.27( 76.49%)d 0.00( 0.11%) -0.0001 0.4837 0.0000 0.0026 -0.0002 -0.7066 -0.0026 -0.0008 -0.0014 0.0411 -0.0149 0.0025 -0.0005 -0.5136 0.0017 -0.0023 0.0003 0.0079 -0.0047 0.0260 0.0027 0.0001 0.0005 0.0176 0.0029 0.0005 0.0000 ( 60.59%) -0.7784* H 6 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0116 -0.0010 0.0090 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 58.3 90.0 -- -- -- 119.7 270.0 2.0 5. BD ( 1) C 2 - C 3 121.7 90.0 119.7 90.0 2.0 -- -- -- 7. BD ( 2) C 2 - O 7 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 15. LP ( 1) O 7 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2) O 7 -- -- 90.0 90.0 -- -- -- -- 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 / 61. RY*( 1) C 3 1.34 1.44 0.039 1. BD ( 1) C 1 - C 2 / 98. RY*( 1) O 7 1.58 1.36 0.041 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 3 - H 4 1.17 1.05 0.031 2. BD ( 1) C 1 - H 8 /139. BD*( 1) C 2 - C 3 3.65 0.89 0.052 2. BD ( 1) C 1 - H 8 /140. BD*( 1) C 2 - O 7 0.80 1.14 0.027 3. BD ( 1) C 1 - H 9 /140. BD*( 1) C 2 - O 7 1.97 1.14 0.043 3. BD ( 1) C 1 - H 9 /141. BD*( 2) C 2 - O 7 5.00 0.53 0.047 4. BD ( 1) C 1 - H 10 /140. BD*( 1) C 2 - O 7 1.97 1.14 0.043 4. BD ( 1) C 1 - H 10 /141. BD*( 2) C 2 - O 7 5.00 0.53 0.047 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 1.34 1.44 0.039 5. BD ( 1) C 2 - C 3 / 98. RY*( 1) O 7 1.58 1.36 0.041 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - H 8 1.17 1.05 0.031 6. BD ( 1) C 2 - O 7 / 39. RY*( 1) C 2 1.66 1.95 0.051 6. BD ( 1) C 2 - O 7 /135. BD*( 1) C 1 - C 2 0.65 1.47 0.028 6. BD ( 1) C 2 - O 7 /139. BD*( 1) C 2 - C 3 0.65 1.47 0.028 7. BD ( 2) C 2 - O 7 /137. BD*( 1) C 1 - H 9 1.62 0.76 0.031 7. BD ( 2) C 2 - O 7 /138. BD*( 1) C 1 - H 10 1.62 0.76 0.031 7. BD ( 2) C 2 - O 7 /143. BD*( 1) C 3 - H 5 1.62 0.76 0.031 7. BD ( 2) C 2 - O 7 /144. BD*( 1) C 3 - H 6 1.62 0.76 0.031 8. BD ( 1) C 3 - H 4 /135. BD*( 1) C 1 - C 2 3.65 0.89 0.052 8. BD ( 1) C 3 - H 4 /140. BD*( 1) C 2 - O 7 0.80 1.14 0.027 9. BD ( 1) C 3 - H 5 /140. BD*( 1) C 2 - O 7 1.97 1.14 0.043 9. BD ( 1) C 3 - H 5 /141. BD*( 2) C 2 - O 7 5.00 0.53 0.047 10. BD ( 1) C 3 - H 6 /140. BD*( 1) C 2 - O 7 1.97 1.14 0.043 10. BD ( 1) C 3 - H 6 /141. BD*( 2) C 2 - O 7 5.00 0.53 0.047 11. CR ( 1) C 1 / 40. RY*( 2) C 2 0.86 11.69 0.090 11. CR ( 1) C 1 /120. RY*( 1) H 8 0.57 10.98 0.071 12. CR ( 1) C 2 / 18. RY*( 2) C 1 0.51 10.89 0.067 12. CR ( 1) C 2 / 62. RY*( 2) C 3 0.51 10.89 0.067 12. CR ( 1) C 2 /102. RY*( 5) O 7 0.54 11.76 0.071 13. CR ( 1) C 3 / 40. RY*( 2) C 2 0.86 11.69 0.090 13. CR ( 1) C 3 / 83. RY*( 1) H 4 0.57 10.98 0.071 14. CR ( 1) O 7 / 39. RY*( 1) C 2 7.09 19.70 0.335 14. CR ( 1) O 7 /135. BD*( 1) C 1 - C 2 0.54 19.22 0.092 14. CR ( 1) O 7 /139. BD*( 1) C 2 - C 3 0.54 19.22 0.092 15. LP ( 1) O 7 / 39. RY*( 1) C 2 17.85 1.55 0.149 15. LP ( 1) O 7 / 50. RY*( 12) C 2 1.33 3.49 0.061 15. LP ( 1) O 7 /135. BD*( 1) C 1 - C 2 1.86 1.07 0.040 15. LP ( 1) O 7 /139. BD*( 1) C 2 - C 3 1.86 1.07 0.040 16. LP ( 2) O 7 / 40. RY*( 2) C 2 1.24 1.92 0.045 16. LP ( 2) O 7 / 41. RY*( 3) C 2 1.32 2.42 0.052 16. LP ( 2) O 7 /135. BD*( 1) C 1 - C 2 21.11 0.65 0.106 16. LP ( 2) O 7 /139. BD*( 1) C 2 - C 3 21.11 0.65 0.106 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H6O) 1. BD ( 1) C 1 - C 2 1.99077 -0.64898 98(v),61(v),142(v) 2. BD ( 1) C 1 - H 8 1.98933 -0.51704 139(v),140(v) 3. BD ( 1) C 1 - H 9 1.97229 -0.52027 141(v),140(v) 4. BD ( 1) C 1 - H 10 1.97229 -0.52027 141(v),140(v) 5. BD ( 1) C 2 - C 3 1.99077 -0.64898 98(v),17(v),136(v) 6. BD ( 1) C 2 - O 7 1.99686 -1.09372 39(g),135(g),139(g) 7. BD ( 2) C 2 - O 7 1.98240 -0.38427 137(v),138(v),143(v),144(v) 8. BD ( 1) C 3 - H 4 1.98933 -0.51704 135(v),140(v) 9. BD ( 1) C 3 - H 5 1.97229 -0.52027 141(v),140(v) 10. BD ( 1) C 3 - H 6 1.97229 -0.52027 141(v),140(v) 11. CR ( 1) C 1 1.99926 -10.03912 40(v),120(v) 12. CR ( 1) C 2 1.99945 -10.14568 102(v),18(v),62(v) 13. CR ( 1) C 3 1.99926 -10.03912 40(v),83(v) 14. CR ( 1) O 7 1.99974 -18.84714 39(v),135(v),139(v) 15. LP ( 1) O 7 1.97746 -0.69077 39(v),135(v),139(v),50(v) 16. LP ( 2) O 7 1.89274 -0.26944 135(v),139(v),41(v),40(v) 17. RY*( 1) C 1 0.00235 0.78958 18. RY*( 2) C 1 0.00145 0.74332 19. RY*( 3) C 1 0.00041 0.96503 20. RY*( 4) C 1 0.00028 1.28914 21. RY*( 5) C 1 0.00017 1.12144 22. RY*( 6) C 1 0.00014 0.96664 23. RY*( 7) C 1 0.00006 2.69430 24. RY*( 8) C 1 0.00002 0.83563 25. RY*( 9) C 1 0.00002 1.10851 26. RY*( 10) C 1 0.00000 0.39197 27. RY*( 11) C 1 0.00001 0.57338 28. RY*( 12) C 1 0.00000 3.01457 29. RY*( 13) C 1 0.00000 2.99843 30. RY*( 14) C 1 0.00000 2.34443 31. RY*( 15) C 1 0.00000 1.49498 32. RY*( 16) C 1 0.00000 2.96099 33. RY*( 17) C 1 0.00000 22.97449 34. RY*( 18) C 1 0.00000 3.39324 35. RY*( 19) C 1 0.00000 1.60378 36. RY*( 20) C 1 0.00000 3.37808 37. RY*( 21) C 1 0.00000 0.76382 38. RY*( 22) C 1 0.00000 3.20575 39. RY*( 1) C 2 0.01616 0.85533 40. RY*( 2) C 2 0.00456 1.65199 41. RY*( 3) C 2 0.00153 2.15498 42. RY*( 4) C 2 0.00148 1.38664 43. RY*( 5) C 2 0.00086 2.00096 44. RY*( 6) C 2 0.00031 2.18798 45. RY*( 7) C 2 0.00024 1.99558 46. RY*( 8) C 2 0.00023 2.49672 47. RY*( 9) C 2 0.00010 3.53760 48. RY*( 10) C 2 0.00003 2.42048 49. RY*( 11) C 2 0.00001 1.47983 50. RY*( 12) C 2 0.00000 2.80171 51. RY*( 13) C 2 0.00000 2.57631 52. RY*( 14) C 2 0.00000 2.73411 53. RY*( 15) C 2 0.00000 1.83086 54. RY*( 16) C 2 0.00000 2.63479 55. RY*( 17) C 2 0.00000 17.09494 56. RY*( 18) C 2 0.00000 3.09669 57. RY*( 19) C 2 0.00000 2.68215 58. RY*( 20) C 2 0.00000 2.77359 59. RY*( 21) C 2 0.00000 0.44009 60. RY*( 22) C 2 0.00000 2.76117 61. RY*( 1) C 3 0.00235 0.78958 62. RY*( 2) C 3 0.00145 0.74332 63. RY*( 3) C 3 0.00041 0.96503 64. RY*( 4) C 3 0.00028 1.28914 65. RY*( 5) C 3 0.00017 1.12144 66. RY*( 6) C 3 0.00014 0.96664 67. RY*( 7) C 3 0.00006 2.69430 68. RY*( 8) C 3 0.00002 0.83563 69. RY*( 9) C 3 0.00002 1.10851 70. RY*( 10) C 3 0.00000 0.39197 71. RY*( 11) C 3 0.00001 0.57338 72. RY*( 12) C 3 0.00000 3.01457 73. RY*( 13) C 3 0.00000 2.99843 74. RY*( 14) C 3 0.00000 2.34443 75. RY*( 15) C 3 0.00000 1.49498 76. RY*( 16) C 3 0.00000 2.96099 77. RY*( 17) C 3 0.00000 22.97449 78. RY*( 18) C 3 0.00000 3.39324 79. RY*( 19) C 3 0.00000 1.60378 80. RY*( 20) C 3 0.00000 3.37808 81. RY*( 21) C 3 0.00000 0.76382 82. RY*( 22) C 3 0.00000 3.20575 83. RY*( 1) H 4 0.00131 0.93739 84. RY*( 2) H 4 0.00011 2.10971 85. RY*( 3) H 4 0.00012 1.89390 86. RY*( 4) H 4 0.00008 2.32268 87. RY*( 5) H 4 0.00003 2.20129 88. RY*( 1) H 5 0.00077 0.72859 89. RY*( 2) H 5 0.00012 1.91744 90. RY*( 3) H 5 0.00011 1.93645 91. RY*( 4) H 5 0.00006 2.23052 92. RY*( 5) H 5 0.00003 2.59647 93. RY*( 1) H 6 0.00077 0.72859 94. RY*( 2) H 6 0.00012 1.91744 95. RY*( 3) H 6 0.00011 1.93645 96. RY*( 4) H 6 0.00006 2.23052 97. RY*( 5) H 6 0.00003 2.59647 98. RY*( 1) O 7 0.00590 0.71256 99. RY*( 2) O 7 0.00063 0.60821 100. RY*( 3) O 7 0.00049 0.83944 101. RY*( 4) O 7 0.00017 2.16390 102. RY*( 5) O 7 0.00014 1.61648 103. RY*( 6) O 7 0.00006 2.85977 104. RY*( 7) O 7 0.00004 1.69484 105. RY*( 8) O 7 0.00002 1.58126 106. RY*( 9) O 7 0.00000 5.10144 107. RY*( 10) O 7 0.00000 1.29904 108. RY*( 11) O 7 0.00000 1.62125 109. RY*( 12) O 7 0.00000 4.15471 110. RY*( 13) O 7 0.00000 1.00153 111. RY*( 14) O 7 0.00000 6.54139 112. RY*( 15) O 7 0.00000 1.58493 113. RY*( 16) O 7 0.00000 6.74592 114. RY*( 17) O 7 0.00000 5.00188 115. RY*( 18) O 7 0.00000 6.62350 116. RY*( 19) O 7 0.00000 49.54250 117. RY*( 20) O 7 0.00000 6.74161 118. RY*( 21) O 7 0.00001 1.08215 119. RY*( 22) O 7 0.00000 6.91266 120. RY*( 1) H 8 0.00131 0.93739 121. RY*( 2) H 8 0.00011 2.10971 122. RY*( 3) H 8 0.00012 1.89390 123. RY*( 4) H 8 0.00008 2.32268 124. RY*( 5) H 8 0.00003 2.20129 125. RY*( 1) H 9 0.00077 0.72859 126. RY*( 2) H 9 0.00012 1.91744 127. RY*( 3) H 9 0.00011 1.93645 128. RY*( 4) H 9 0.00006 2.23052 129. RY*( 5) H 9 0.00003 2.59647 130. RY*( 1) H 10 0.00077 0.72859 131. RY*( 2) H 10 0.00012 1.91744 132. RY*( 3) H 10 0.00011 1.93645 133. RY*( 4) H 10 0.00006 2.23052 134. RY*( 5) H 10 0.00003 2.59647 135. BD*( 1) C 1 - C 2 0.05830 0.37778 136. BD*( 1) C 1 - H 8 0.00439 0.39674 137. BD*( 1) C 1 - H 9 0.00564 0.37470 138. BD*( 1) C 1 - H 10 0.00564 0.37470 139. BD*( 1) C 2 - C 3 0.05830 0.37778 140. BD*( 1) C 2 - O 7 0.01549 0.62355 141. BD*( 2) C 2 - O 7 0.08958 0.01256 142. BD*( 1) C 3 - H 4 0.00439 0.39674 143. BD*( 1) C 3 - H 5 0.00564 0.37470 144. BD*( 1) C 3 - H 6 0.00564 0.37470 ------------------------------- Total Lewis 31.69654 ( 99.0517%) Valence non-Lewis 0.25301 ( 0.7907%) Rydberg non-Lewis 0.05045 ( 0.1576%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C3H6O1\ESSELMAN\15-May-20 26\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H6O acet one\\0,1\C\C,1,1.515074105\C,2,1.515074105,1,116.6810997\H,3,1.0881998 07,2,110.0672758,1,180.,0\H,3,1.093908255,2,110.2230101,1,-58.84002733 ,0\H,3,1.093908255,2,110.2230101,1,58.84002733,0\O,2,1.210488,1,121.65 94501,3,180.,0\H,1,1.088199807,2,110.0672758,3,180.,0\H,1,1.093908255, 2,110.2230101,3,-58.84002733,0\H,1,1.093908255,2,110.2230101,3,58.8400 2733,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-193.2228503\RMSD=5.903 e-09\Dipole=1.0398481,0.,-0.6412071\Quadrupole=-1.4571543,1.0765179,0. 3806364,0.,1.8285225,0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 30.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 17:01:04 2026.