Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385090/Gau-43596.inp" -scrdir="/scratch/webmo-1704971/385090/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 43597. 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; ------------------------- C3H5O(-1) acetone enolate ------------------------- Symbolic Z-matrix: Charge = -1 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 O 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.55456 B2 1.38354 B3 1.08558 B4 1.08506 B5 1.27105 B6 1.0917 B7 1.09611 B8 1.09611 A1 116.48398 A2 121.27658 A3 120.43909 A4 115.84792 A5 108.55835 A6 111.62551 A7 111.62551 D1 0. D2 180. D3 180. D4 180. D5 -60.16501 D6 60.16501 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 1.554561 3 6 0 1.238347 0.000000 2.171546 4 1 0 2.156556 0.000000 1.592436 5 1 0 1.313188 0.000000 3.254019 6 8 0 -1.143889 0.000000 2.108720 7 1 0 -1.034936 0.000000 -0.347457 8 1 0 0.506936 0.883909 -0.403960 9 1 0 0.506936 -0.883909 -0.403960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554561 0.000000 3 C 2.499823 1.383537 0.000000 4 H 2.680781 2.156888 1.085576 0.000000 5 H 3.509003 2.147701 1.085057 1.863364 0.000000 6 O 2.398996 1.271052 2.383064 3.340582 2.710893 7 H 1.091704 2.165356 3.393109 3.734810 4.299339 8 H 1.096113 2.207733 2.819483 2.736446 3.848655 9 H 1.096113 2.207733 2.819483 2.736446 3.848655 6 7 8 9 6 O 0.000000 7 H 2.458592 0.000000 8 H 3.133700 1.778161 0.000000 9 H 3.133700 1.778161 1.767818 0.000000 Stoichiometry C3H5O(1-) Framework group CS[SG(C3H3O),X(H2)] Deg. of freedom 14 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 0.483944 -1.298293 0.000000 2 6 0 0.000000 0.179022 0.000000 3 6 0 -1.368884 0.379844 -0.000000 4 1 0 -2.061187 -0.456333 -0.000000 5 1 0 -1.776987 1.385230 -0.000000 6 8 0 0.914537 1.061744 0.000000 7 1 0 1.575619 -1.306303 0.000000 8 1 0 0.127952 -1.839992 0.883909 9 1 0 0.127952 -1.839992 -0.883909 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4056801 9.3650512 5.0851995 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 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 **** 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 **** There are 105 symmetry adapted cartesian basis functions of A' symmetry. There are 41 symmetry adapted cartesian basis functions of A" symmetry. There are 97 symmetry adapted basis functions of A' symmetry. There are 41 symmetry adapted basis functions of A" symmetry. 138 basis functions, 208 primitive gaussians, 146 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 111.3556311066 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+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= 138 RedAO= T EigKep= 8.03D-05 NBF= 97 41 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 97 41 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=69692413. 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. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -192.621620139 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0041 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.85279 -10.01572 -9.98499 -9.92551 -0.77013 Alpha occ. eigenvalues -- -0.55064 -0.47971 -0.31077 -0.24587 -0.24295 Alpha occ. eigenvalues -- -0.23753 -0.18280 -0.15756 -0.13122 -0.02229 Alpha occ. eigenvalues -- 0.01505 Alpha virt. eigenvalues -- 0.13777 0.15978 0.17849 0.18522 0.19208 Alpha virt. eigenvalues -- 0.20338 0.21339 0.23914 0.24733 0.26048 Alpha virt. eigenvalues -- 0.26379 0.27552 0.28722 0.33122 0.35239 Alpha virt. eigenvalues -- 0.35601 0.37386 0.38141 0.42518 0.43613 Alpha virt. eigenvalues -- 0.44589 0.47562 0.49985 0.53357 0.58167 Alpha virt. eigenvalues -- 0.59365 0.61644 0.65475 0.67863 0.71486 Alpha virt. eigenvalues -- 0.73916 0.74789 0.75260 0.77736 0.80072 Alpha virt. eigenvalues -- 0.81658 0.83177 0.87856 0.88502 0.94178 Alpha virt. eigenvalues -- 0.94664 0.96965 1.00320 1.01745 1.02362 Alpha virt. eigenvalues -- 1.16975 1.21637 1.23117 1.25222 1.28866 Alpha virt. eigenvalues -- 1.29756 1.33514 1.33816 1.42258 1.43527 Alpha virt. eigenvalues -- 1.43960 1.48454 1.56637 1.62702 1.67437 Alpha virt. eigenvalues -- 1.72045 1.85078 1.89989 1.90850 1.95528 Alpha virt. eigenvalues -- 1.95805 2.00443 2.08669 2.09646 2.21900 Alpha virt. eigenvalues -- 2.26021 2.33098 2.37919 2.38347 2.47661 Alpha virt. eigenvalues -- 2.49910 2.55362 2.60340 2.64388 2.66165 Alpha virt. eigenvalues -- 2.78821 2.81141 2.84547 2.96641 3.00415 Alpha virt. eigenvalues -- 3.03612 3.09761 3.10310 3.30432 3.30716 Alpha virt. eigenvalues -- 3.33419 3.44946 3.48942 3.49777 3.57208 Alpha virt. eigenvalues -- 3.59971 3.62681 3.70281 3.70335 3.73517 Alpha virt. eigenvalues -- 3.80905 3.83272 3.90222 4.02471 4.08555 Alpha virt. eigenvalues -- 4.34677 4.37029 4.42150 4.46595 4.93078 Alpha virt. eigenvalues -- 5.30251 5.50002 6.16087 7.05859 7.09376 Alpha virt. eigenvalues -- 7.28225 7.47360 7.47903 24.06382 24.15224 Alpha virt. eigenvalues -- 24.32422 50.25509 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.85279 -10.01572 -9.98499 -9.92551 -0.77013 1 1 C 1S -0.00002 0.00185 0.56294 0.00006 -0.01396 2 2S 0.00008 0.00143 0.46312 0.00012 -0.02159 3 2PX 0.00005 -0.00001 0.00001 -0.00022 -0.00018 4 2PY 0.00011 0.00031 -0.00026 -0.00004 0.01259 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00084 0.02034 -0.00078 0.05593 7 3PX -0.00004 -0.00048 -0.00002 0.00120 -0.00199 8 3PY -0.00071 -0.00004 -0.00038 -0.00025 0.02260 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00100 0.00520 -0.00976 0.00264 0.02659 11 4PX -0.00153 -0.00172 0.00054 0.00177 0.00661 12 4PY -0.00041 0.00097 -0.00297 0.00233 0.00695 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00349 -0.00143 -0.00566 -0.02395 -0.01741 15 5PX 0.00024 0.00048 0.00022 0.00182 -0.00165 16 5PY 0.00115 -0.00054 -0.00011 -0.00604 -0.00714 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00003 -0.00009 -0.00004 0.00017 -0.00140 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 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135 3S 0.00000 -0.00001 -0.00002 0.00002 0.00000 136 4PX 0.00000 0.00000 0.00000 -0.00000 -0.00000 137 4PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 138 4PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 122 123 124 125 121 7 H 1S 0.08359 122 2S 0.08258 0.16448 123 3S 0.01750 0.05331 0.03404 124 4PX 0.00000 0.00000 0.00000 0.00137 125 4PY 0.00000 0.00000 0.00000 0.00000 0.00031 126 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 8 H 1S -0.00001 -0.00061 -0.00217 0.00000 0.00001 128 2S -0.00068 -0.00473 -0.00846 -0.00005 0.00010 129 3S -0.00254 -0.00903 -0.00762 -0.00026 0.00004 130 4PX 0.00006 0.00054 0.00022 0.00003 0.00000 131 4PY -0.00000 -0.00005 -0.00006 0.00000 0.00000 132 4PZ -0.00001 -0.00012 -0.00016 0.00000 0.00000 133 9 H 1S -0.00001 -0.00061 -0.00217 0.00000 0.00001 134 2S -0.00068 -0.00473 -0.00846 -0.00005 0.00010 135 3S -0.00254 -0.00903 -0.00762 -0.00026 0.00004 136 4PX 0.00006 0.00054 0.00022 0.00003 0.00000 137 4PY -0.00000 -0.00005 -0.00006 0.00000 0.00000 138 4PZ -0.00001 -0.00012 -0.00016 0.00000 0.00000 126 127 128 129 130 126 4PZ 0.00029 127 8 H 1S 0.00003 0.08296 128 2S 0.00032 0.08500 0.17594 129 3S 0.00018 0.01985 0.06374 0.04841 130 4PX 0.00001 0.00000 0.00000 0.00000 0.00042 131 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 132 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 9 H 1S 0.00003 -0.00001 -0.00070 -0.00259 -0.00000 134 2S 0.00032 -0.00070 -0.00550 -0.01063 -0.00000 135 3S 0.00018 -0.00259 -0.01063 -0.00965 -0.00000 136 4PX 0.00001 -0.00000 -0.00000 -0.00000 0.00000 137 4PY 0.00001 0.00000 0.00000 0.00000 -0.00000 138 4PZ 0.00000 0.00005 0.00038 -0.00002 -0.00000 131 132 133 134 135 131 4PY 0.00063 132 4PZ 0.00000 0.00097 133 9 H 1S 0.00000 0.00005 0.08296 134 2S 0.00000 0.00038 0.08500 0.17594 135 3S 0.00000 -0.00002 0.01985 0.06374 0.04841 136 4PX -0.00000 -0.00000 0.00000 0.00000 0.00000 137 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4PZ 0.00000 0.00007 0.00000 0.00000 0.00000 136 137 138 136 4PX 0.00042 137 4PY 0.00000 0.00063 138 4PZ 0.00000 0.00000 0.00097 Gross orbital populations: 1 1 1 C 1S 1.10325 2 2S 0.88531 3 2PX 0.21949 4 2PY 0.21732 5 2PZ 0.21489 6 3S 0.75827 7 3PX 0.48305 8 3PY 0.50232 9 3PZ 0.47714 10 4S 0.44501 11 4PX 0.30091 12 4PY 0.31068 13 4PZ 0.29008 14 5S -0.02748 15 5PX 0.05165 16 5PY 0.04453 17 5PZ 0.02090 18 6D 0 0.00233 19 6D+1 0.00113 20 6D-1 0.00331 21 6D+2 0.00341 22 6D-2 0.00137 23 7D 0 0.00191 24 7D+1 0.00224 25 7D-1 0.01587 26 7D+2 0.01430 27 7D-2 0.00936 28 2 C 1S 1.10358 29 2S 0.88518 30 2PX 0.24616 31 2PY 0.21105 32 2PZ 0.16049 33 3S 0.78192 34 3PX 0.51694 35 3PY 0.47155 36 3PZ 0.39262 37 4S 0.27372 38 4PX 0.02298 39 4PY 0.05060 40 4PZ 0.26220 41 5S -0.10276 42 5PX 0.15715 43 5PY 0.09231 44 5PZ -0.00348 45 6D 0 0.00243 46 6D+1 0.00627 47 6D-1 0.00255 48 6D+2 0.01309 49 6D-2 0.00924 50 7D 0 0.00272 51 7D+1 0.05998 52 7D-1 0.02100 53 7D+2 0.09354 54 7D-2 0.04102 55 3 C 1S 1.10312 56 2S 0.88556 57 2PX 0.22570 58 2PY 0.21295 59 2PZ 0.22174 60 3S 0.74218 61 3PX 0.48107 62 3PY 0.45155 63 3PZ 0.50544 64 4S 0.42403 65 4PX 0.21809 66 4PY 0.22760 67 4PZ 0.53720 68 5S -0.09581 69 5PX 0.04665 70 5PY 0.04279 71 5PZ 0.21226 72 6D 0 0.00152 73 6D+1 0.00100 74 6D-1 0.00004 75 6D+2 0.00413 76 6D-2 0.00404 77 7D 0 0.00090 78 7D+1 0.00846 79 7D-1 0.00050 80 7D+2 0.00273 81 7D-2 0.00995 82 4 H 1S 0.27993 83 2S 0.53498 84 3S 0.14313 85 4PX 0.00836 86 4PY 0.01010 87 4PZ 0.01039 88 5 H 1S 0.27868 89 2S 0.53061 90 3S 0.13191 91 4PX 0.00479 92 4PY 0.01367 93 4PZ 0.01020 94 6 O 1S 1.08393 95 2S 0.90906 96 2PX 0.32611 97 2PY 0.33240 98 2PZ 0.31159 99 3S 0.99854 100 3PX 0.67784 101 3PY 0.68539 102 3PZ 0.64622 103 4S 0.90979 104 4PX 0.50674 105 4PY 0.50090 106 4PZ 0.55946 107 5S 0.05489 108 5PX 0.04450 109 5PY 0.05490 110 5PZ 0.05909 111 6D 0 0.00038 112 6D+1 0.00025 113 6D-1 0.00022 114 6D+2 0.00039 115 6D-2 0.00120 116 7D 0 0.00200 117 7D+1 0.00474 118 7D-1 0.00481 119 7D+2 0.00590 120 7D-2 0.00631 121 7 H 1S 0.28082 122 2S 0.49592 123 3S 0.10252 124 4PX 0.01481 125 4PY 0.00475 126 4PZ 0.00489 127 8 H 1S 0.27945 128 2S 0.50935 129 3S 0.11160 130 4PX 0.00592 131 4PY 0.00775 132 4PZ 0.01090 133 9 H 1S 0.27945 134 2S 0.50935 135 3S 0.11160 136 4PX 0.00592 137 4PY 0.00775 138 4PZ 0.01090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.568565 0.830350 -1.986201 0.082405 0.021859 -0.255601 2 C 0.830350 5.697944 -1.295867 0.057228 -0.020543 0.648256 3 C -1.986201 -1.295867 9.273054 0.201648 0.377261 -0.235255 4 H 0.082405 0.057228 0.201648 0.694219 -0.052883 0.009300 5 H 0.021859 -0.020543 0.377261 -0.052883 0.647319 -0.002534 6 O -0.255601 0.648256 -0.235255 0.009300 -0.002534 8.512350 7 H 0.434556 -0.037344 -0.008197 0.000602 -0.000409 -0.006335 8 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 9 H 0.328300 -0.052967 0.074480 -0.002816 -0.000101 0.008690 7 8 9 1 C 0.434556 0.328300 0.328300 2 C -0.037344 -0.052967 -0.052967 3 C -0.008197 0.074480 0.074480 4 H 0.000602 -0.002816 -0.002816 5 H -0.000409 -0.000101 -0.000101 6 O -0.006335 0.008690 0.008690 7 H 0.590841 -0.035001 -0.035001 8 H -0.035001 0.646486 -0.042097 9 H -0.035001 -0.042097 0.646486 Mulliken charges: 1 1 C -0.352533 2 C 0.225909 3 C -0.475403 4 H 0.013115 5 H 0.030133 6 O -0.687563 7 H 0.096289 8 H 0.075026 9 H 0.075026 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106192 2 C 0.225909 3 C -0.432154 6 O -0.687563 Electronic spatial extent (au): = 297.7946 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0345 Y= -3.3753 Z= 0.0000 Tot= 3.3755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6606 YY= -35.2564 ZZ= -31.6640 XY= -1.7737 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8003 YY= -0.3960 ZZ= 3.1963 XY= -1.7737 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.6799 YYY= 1.3875 ZZZ= 0.0000 XYY= -3.1772 XXY= -4.6292 XXZ= -0.0000 XZZ= 7.4301 YZZ= -1.3380 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.1243 YYYY= -229.2724 ZZZZ= -58.8695 XXXY= 13.6636 XXXZ= -0.0000 YYYX= 12.8502 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -75.5847 XXZZ= -55.3327 YYZZ= -44.8131 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9367 N-N= 1.113556311066D+02 E-N=-6.799171830838D+02 KE= 1.918282910907D+02 Symmetry A' KE= 1.838888796885D+02 Symmetry A" KE= 7.939411402173D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.852790 29.129488 2 O -10.015725 15.959872 3 O -9.984993 15.954909 4 O -9.925515 15.954488 5 O -0.770128 2.581209 6 O -0.550644 1.509962 7 O -0.479707 1.469798 8 O -0.310769 1.537299 9 O -0.245874 1.161492 10 O -0.242955 0.957431 11 O -0.237534 1.259670 12 O -0.182797 1.696480 13 O -0.157555 1.495078 14 O -0.131217 1.595248 15 O -0.022293 2.234697 16 O 0.015048 1.417026 17 V 0.137773 0.250648 18 V 0.159775 0.216734 19 V 0.178485 0.332324 20 V 0.185218 0.219372 21 V 0.192082 0.210054 22 V 0.203376 0.208721 23 V 0.213391 0.487441 24 V 0.239138 0.286820 25 V 0.247328 0.333765 26 V 0.260481 0.250763 27 V 0.263786 0.371716 28 V 0.275522 1.090952 29 V 0.287216 0.288515 30 V 0.331219 0.818495 31 V 0.352386 0.720585 32 V 0.356008 0.792059 33 V 0.373856 0.799268 34 V 0.381409 0.940360 35 V 0.425175 0.840800 36 V 0.436127 0.979372 37 V 0.445894 0.788706 38 V 0.475624 0.962731 39 V 0.499848 0.830060 40 V 0.533568 0.965708 41 V 0.581671 0.907851 42 V 0.593648 1.097573 43 V 0.616440 1.526366 44 V 0.654748 1.931213 45 V 0.678627 1.543709 46 V 0.714864 1.430323 47 V 0.739158 1.502748 48 V 0.747893 1.604403 49 V 0.752598 1.647876 50 V 0.777363 1.260554 51 V 0.800723 1.469759 52 V 0.816582 1.766835 53 V 0.831767 1.778274 54 V 0.878555 2.034728 55 V 0.885024 1.987906 56 V 0.941780 1.405452 57 V 0.946636 2.214282 58 V 0.969650 2.152435 59 V 1.003198 1.440142 60 V 1.017452 2.037875 61 V 1.023618 1.495847 62 V 1.169745 1.668954 63 V 1.216371 1.678313 64 V 1.231169 1.781578 65 V 1.252220 1.669591 66 V 1.288655 1.634952 67 V 1.297561 2.109889 68 V 1.335144 1.831979 69 V 1.338163 2.282795 70 V 1.422579 2.406913 71 V 1.435266 2.331197 72 V 1.439599 2.608357 73 V 1.484541 2.271132 74 V 1.566373 2.457753 75 V 1.627015 2.094301 76 V 1.674369 3.001915 77 V 1.720450 2.890628 78 V 1.850782 2.395732 79 V 1.899894 3.309928 80 V 1.908502 2.434532 81 V 1.955282 3.231179 82 V 1.958046 2.478534 83 V 2.004426 2.688096 84 V 2.086686 2.596234 85 V 2.096464 2.824324 86 V 2.218998 3.673082 87 V 2.260210 2.999734 88 V 2.330984 3.369948 89 V 2.379190 3.889670 90 V 2.383465 3.861200 91 V 2.476613 3.819864 92 V 2.499097 4.111931 93 V 2.553616 3.106583 94 V 2.603403 3.410912 95 V 2.643879 3.597484 96 V 2.661654 3.851139 97 V 2.788211 3.979650 98 V 2.811410 4.130996 99 V 2.845472 4.075224 100 V 2.966411 4.796349 101 V 3.004153 4.365770 102 V 3.036117 5.942050 103 V 3.097610 4.714617 104 V 3.103097 6.247839 105 V 3.304316 5.333728 106 V 3.307158 5.699793 107 V 3.334194 5.721238 108 V 3.449458 4.902018 109 V 3.489420 6.223448 110 V 3.497770 5.224462 111 V 3.572077 5.859394 112 V 3.599708 5.047559 113 V 3.626806 5.802478 114 V 3.702809 5.203362 115 V 3.703353 5.665314 116 V 3.735172 6.198978 117 V 3.809050 6.098478 118 V 3.832722 5.368071 119 V 3.902224 5.912621 120 V 4.024711 5.881490 121 V 4.085550 5.880537 122 V 4.346769 6.452361 123 V 4.370293 6.190252 124 V 4.421496 6.595759 125 V 4.465949 6.795767 126 V 4.930779 7.577212 127 V 5.302510 11.822808 128 V 5.500023 11.819267 129 V 6.160867 12.139758 130 V 7.058589 10.195167 131 V 7.093758 10.239032 132 V 7.282247 10.429725 133 V 7.473604 10.629283 134 V 7.479029 10.638119 135 V 24.063816 60.333265 136 V 24.152244 60.343605 137 V 24.324222 60.416253 138 V 50.255087 123.694072 Total kinetic energy from orbitals= 1.918282910907D+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: C3H5O(-1) acetone enolate Storage needed: 57804 in NPA, 76698 in NBO (********** available) GSVD: LWork= 6570 too small for GESVD, short by 17685 words or 17685 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -9.84716 2 C 1 S Val( 2S) 1.11993 -0.08163 3 C 1 S Ryd( 4S) 0.00102 0.99974 4 C 1 S Ryd( 3S) 0.00025 0.96733 5 C 1 S Ryd( 5S) 0.00000 23.50562 6 C 1 px Val( 2p) 1.18842 0.08674 7 C 1 px Ryd( 4p) 0.00257 0.65251 8 C 1 px Ryd( 3p) 0.00033 0.47005 9 C 1 px Ryd( 5p) 0.00008 3.38870 10 C 1 py Val( 2p) 1.14485 0.07988 11 C 1 py Ryd( 4p) 0.00262 0.54840 12 C 1 py Ryd( 3p) 0.00055 0.54484 13 C 1 py Ryd( 5p) 0.00007 3.17663 14 C 1 pz Val( 2p) 1.17925 0.08610 15 C 1 pz Ryd( 4p) 0.00057 0.57300 16 C 1 pz Ryd( 3p) 0.00004 0.44696 17 C 1 pz Ryd( 5p) 0.00006 3.28435 18 C 1 dxy Ryd( 3d) 0.00119 1.63029 19 C 1 dxy Ryd( 4d) 0.00008 3.36929 20 C 1 dxz Ryd( 3d) 0.00118 1.43579 21 C 1 dxz Ryd( 4d) 0.00025 3.20176 22 C 1 dyz Ryd( 3d) 0.00163 1.56447 23 C 1 dyz Ryd( 4d) 0.00009 3.34054 24 C 1 dx2y2 Ryd( 3d) 0.00151 1.78494 25 C 1 dx2y2 Ryd( 4d) 0.00012 3.46853 26 C 1 dz2 Ryd( 3d) 0.00087 1.68921 27 C 1 dz2 Ryd( 4d) 0.00008 3.43224 28 C 2 S Cor( 1S) 1.99916 -9.88823 29 C 2 S Val( 2S) 0.84234 0.07986 30 C 2 S Ryd( 3S) 0.00305 0.98963 31 C 2 S Ryd( 4S) 0.00014 3.05100 32 C 2 S Ryd( 5S) 0.00001 20.71370 33 C 2 px Val( 2p) 0.97136 0.17842 34 C 2 px Ryd( 4p) 0.01234 1.16374 35 C 2 px Ryd( 3p) 0.00074 0.61833 36 C 2 px Ryd( 5p) 0.00015 2.90131 37 C 2 py Val( 2p) 0.88097 0.18345 38 C 2 py Ryd( 4p) 0.01171 1.21233 39 C 2 py Ryd( 3p) 0.00149 0.62405 40 C 2 py Ryd( 5p) 0.00010 2.87599 41 C 2 pz Val( 2p) 0.88518 0.11876 42 C 2 pz Ryd( 4p) 0.00302 0.82561 43 C 2 pz Ryd( 3p) 0.00031 0.60024 44 C 2 pz Ryd( 5p) 0.00018 2.69445 45 C 2 dxy Ryd( 4d) 0.00101 3.60748 46 C 2 dxy Ryd( 3d) 0.00005 2.96215 47 C 2 dxz Ryd( 4d) 0.00134 3.15658 48 C 2 dxz Ryd( 3d) 0.00001 2.35513 49 C 2 dyz Ryd( 4d) 0.00049 3.17496 50 C 2 dyz Ryd( 3d) 0.00004 2.28111 51 C 2 dx2y2 Ryd( 4d) 0.00176 3.58580 52 C 2 dx2y2 Ryd( 3d) 0.00005 3.25989 53 C 2 dz2 Ryd( 4d) 0.00021 3.32281 54 C 2 dz2 Ryd( 3d) 0.00004 2.39704 55 C 3 S Cor( 1S) 1.99914 -9.79275 56 C 3 S Val( 2S) 1.04448 0.00834 57 C 3 S Ryd( 4S) 0.00054 1.02069 58 C 3 S Ryd( 3S) 0.00011 0.74512 59 C 3 S Ryd( 5S) 0.00001 23.46254 60 C 3 px Val( 2p) 1.09922 0.13897 61 C 3 px Ryd( 3p) 0.00764 0.54806 62 C 3 px Ryd( 4p) 0.00040 0.95421 63 C 3 px Ryd( 5p) 0.00009 3.42994 64 C 3 py Val( 2p) 1.15629 0.17586 65 C 3 py Ryd( 4p) 0.00480 0.80107 66 C 3 py Ryd( 3p) 0.00042 0.76822 67 C 3 py Ryd( 5p) 0.00009 3.41747 68 C 3 pz Val( 2p) 1.45505 0.07949 69 C 3 pz Ryd( 3p) 0.01787 0.41783 70 C 3 pz Ryd( 4p) 0.00003 0.69765 71 C 3 pz Ryd( 5p) 0.00001 2.93700 72 C 3 dxy Ryd( 3d) 0.00093 2.00726 73 C 3 dxy Ryd( 4d) 0.00025 3.33169 74 C 3 dxz Ryd( 3d) 0.00031 1.63274 75 C 3 dxz Ryd( 4d) 0.00001 3.04993 76 C 3 dyz Ryd( 3d) 0.00049 1.45473 77 C 3 dyz Ryd( 4d) 0.00016 2.92803 78 C 3 dx2y2 Ryd( 3d) 0.00167 2.09352 79 C 3 dx2y2 Ryd( 4d) 0.00008 3.35267 80 C 3 dz2 Ryd( 3d) 0.00129 1.86039 81 C 3 dz2 Ryd( 4d) 0.00005 3.21174 82 H 4 S Val( 1S) 0.84395 0.23157 83 H 4 S Ryd( 2S) 0.00099 0.71212 84 H 4 S Ryd( 3S) 0.00012 2.38606 85 H 4 px Ryd( 2p) 0.00017 2.67877 86 H 4 py Ryd( 2p) 0.00025 2.72713 87 H 4 pz Ryd( 2p) 0.00026 2.00148 88 H 5 S Val( 1S) 0.82806 0.24784 89 H 5 S Ryd( 2S) 0.00172 1.00882 90 H 5 S Ryd( 3S) 0.00013 2.10637 91 H 5 px Ryd( 2p) 0.00008 2.50539 92 H 5 py Ryd( 2p) 0.00037 2.91760 93 H 5 pz Ryd( 2p) 0.00038 2.01262 94 O 6 S Cor( 1S) 1.99979 -18.60875 95 O 6 S Val( 2S) 1.70764 -0.63414 96 O 6 S Ryd( 3S) 0.00043 1.25092 97 O 6 S Ryd( 4S) 0.00009 1.59186 98 O 6 S Ryd( 5S) 0.00000 49.89673 99 O 6 px Val( 2p) 1.71163 -0.03418 100 O 6 px Ryd( 3p) 0.00360 0.60665 101 O 6 px Ryd( 4p) 0.00009 1.66410 102 O 6 px Ryd( 5p) 0.00003 5.52602 103 O 6 py Val( 2p) 1.73201 -0.03345 104 O 6 py Ryd( 3p) 0.00415 0.60869 105 O 6 py Ryd( 4p) 0.00010 1.58847 106 O 6 py Ryd( 5p) 0.00003 5.49802 107 O 6 pz Val( 2p) 1.63261 -0.01405 108 O 6 pz Ryd( 3p) 0.00333 0.55798 109 O 6 pz Ryd( 4p) 0.00008 1.26832 110 O 6 pz Ryd( 5p) 0.00000 5.24865 111 O 6 dxy Ryd( 3d) 0.00527 2.15881 112 O 6 dxy Ryd( 4d) 0.00002 7.20507 113 O 6 dxz Ryd( 3d) 0.00189 1.79631 114 O 6 dxz Ryd( 4d) 0.00001 7.06297 115 O 6 dyz Ryd( 3d) 0.00248 1.78839 116 O 6 dyz Ryd( 4d) 0.00003 7.05814 117 O 6 dx2y2 Ryd( 3d) 0.00423 2.02866 118 O 6 dx2y2 Ryd( 4d) 0.00006 7.22504 119 O 6 dz2 Ryd( 3d) 0.00164 1.94401 120 O 6 dz2 Ryd( 4d) 0.00001 7.10992 121 H 7 S Val( 1S) 0.80770 0.20533 122 H 7 S Ryd( 2S) 0.00261 0.95723 123 H 7 S Ryd( 3S) 0.00010 2.10770 124 H 7 px Ryd( 2p) 0.00027 2.96515 125 H 7 py Ryd( 2p) 0.00011 2.19173 126 H 7 pz Ryd( 2p) 0.00010 2.06668 127 H 8 S Val( 1S) 0.82069 0.18711 128 H 8 S Ryd( 2S) 0.00160 0.74938 129 H 8 S Ryd( 3S) 0.00011 2.34327 130 H 8 px Ryd( 2p) 0.00012 2.18979 131 H 8 py Ryd( 2p) 0.00018 2.35628 132 H 8 pz Ryd( 2p) 0.00019 2.64720 133 H 9 S Val( 1S) 0.82069 0.18711 134 H 9 S Ryd( 2S) 0.00160 0.74938 135 H 9 S Ryd( 3S) 0.00011 2.34327 136 H 9 px Ryd( 2p) 0.00012 2.18979 137 H 9 py Ryd( 2p) 0.00018 2.35628 138 H 9 pz Ryd( 2p) 0.00019 2.64720 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 -0.64692 1.99930 4.63246 0.01517 6.64692 C 2 0.38276 1.99916 3.57985 0.03823 5.61724 C 3 -0.79144 1.99914 4.75504 0.03726 6.79144 H 4 0.15426 0.00000 0.84395 0.00179 0.84574 H 5 0.16927 0.00000 0.82806 0.00267 0.83073 O 6 -0.81125 1.99979 6.78389 0.02758 8.81125 H 7 0.18912 0.00000 0.80770 0.00319 0.81088 H 8 0.17711 0.00000 0.82069 0.00221 0.82289 H 9 0.17711 0.00000 0.82069 0.00221 0.82289 ======================================================================= * Total * -1.00000 7.99739 23.87231 0.13030 32.00000 Natural Population -------------------------------------------------------- Core 7.99739 ( 99.9674% of 8) Valence 23.87231 ( 99.4679% of 24) Natural Minimal Basis 31.86970 ( 99.5928% of 32) Natural Rydberg Basis 0.13030 ( 0.4072% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.51)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.84)2p( 2.74)4p( 0.03) C 3 [core]2S( 1.04)2p( 3.71)3p( 0.03)4p( 0.01) H 4 1S( 0.84) H 5 1S( 0.83) O 6 [core]2S( 1.71)2p( 5.08)3p( 0.01)3d( 0.02) H 7 1S( 0.81) H 8 1S( 0.82) H 9 1S( 0.82) 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 31.04962 0.95038 4 10 0 2 3 2 0.24 2(2) 1.90 29.91736 2.08264 4 10 0 2 2 2 1.56 3(3) 1.90 31.04962 0.95038 4 10 0 2 3 2 0.24 4(1) 1.80 31.39836 0.60164 4 9 0 3 1 1 0.41 5(2) 1.80 31.22795 0.77205 4 9 0 3 1 1 0.56 6(3) 1.80 31.39836 0.60164 4 9 0 3 1 1 0.41 7(1) 1.70 31.39836 0.60164 4 9 0 3 1 1 0.41 8(2) 1.70 31.22795 0.77205 4 9 0 3 1 1 0.56 9(3) 1.70 31.39836 0.60164 4 9 0 3 1 1 0.41 10(1) 1.60 31.39836 0.60164 4 9 0 3 0 1 0.41 11(2) 1.60 31.39836 0.60164 4 9 0 3 0 1 0.41 12(1) 1.50 31.39836 0.60164 4 9 0 3 0 1 0.41 13(2) 1.50 31.39836 0.60164 4 9 0 3 0 1 0.41 14(1) 1.60 31.39836 0.60164 4 9 0 3 0 1 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 7.99739 ( 99.967% of 8) Valence Lewis 23.40097 ( 97.504% of 24) ================== ============================ Total Lewis 31.39836 ( 98.120% of 32) ----------------------------------------------------- Valence non-Lewis 0.52971 ( 1.655% of 32) Rydberg non-Lewis 0.07194 ( 0.225% of 32) ================== ============================ Total non-Lewis 0.60164 ( 1.880% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98658) BD ( 1) C 1 - C 2 ( 53.86%) 0.7339* C 1 s( 29.94%)p 2.34( 69.96%)d 0.00( 0.10%) 0.0003 0.5471 -0.0074 -0.0070 0.0007 -0.2756 -0.0036 0.0063 0.0021 0.7896 0.0034 -0.0091 -0.0019 0.0000 -0.0000 -0.0000 -0.0000 -0.0172 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 0.0001 -0.0157 -0.0002 ( 46.14%) 0.6793* C 2 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) 0.0000 0.5349 0.0231 -0.0008 0.0013 0.2925 -0.0127 0.0001 -0.0037 -0.7917 0.0007 0.0204 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0116 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0158 0.0008 -0.0064 0.0009 2. (1.99182) BD ( 1) C 1 - H 7 ( 59.57%) 0.7718* C 1 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) -0.0000 0.4856 0.0026 0.0042 -0.0002 0.8731 0.0010 0.0033 0.0001 -0.0315 0.0040 -0.0052 -0.0016 0.0000 -0.0000 -0.0000 -0.0000 -0.0064 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 0.0238 0.0074 -0.0117 -0.0053 ( 40.43%) 0.6358* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0012 0.0001 -0.0161 -0.0026 0.0000 3. (1.98633) BD ( 1) C 1 - H 8 ( 58.90%) 0.7675* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) -0.0001 0.4819 0.0052 0.0017 -0.0002 -0.2833 -0.0025 0.0026 0.0003 -0.4325 0.0051 -0.0056 -0.0004 0.7066 -0.0030 -0.0004 0.0015 0.0102 0.0013 -0.0120 -0.0039 -0.0217 -0.0045 -0.0051 0.0005 0.0133 0.0040 ( 41.10%) 0.6411* H 8 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 -0.0001 0.0053 0.0061 -0.0125 4. (1.98633) BD ( 1) C 1 - H 9 ( 58.90%) 0.7675* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) -0.0001 0.4819 0.0052 0.0017 -0.0002 -0.2833 -0.0025 0.0026 0.0003 -0.4325 0.0051 -0.0056 -0.0004 -0.7066 0.0030 0.0004 -0.0015 0.0102 0.0013 0.0120 0.0039 0.0217 0.0045 -0.0051 0.0005 0.0133 0.0040 ( 41.10%) 0.6411* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0017 -0.0001 0.0053 0.0061 0.0125 5. (1.99011) BD ( 1) C 2 - C 3 ( 50.67%) 0.7119* C 2 s( 40.39%)p 1.47( 59.57%)d 0.00( 0.04%) 0.0001 0.6355 0.0046 0.0005 0.0001 -0.7568 0.0093 0.0085 0.0021 0.1495 -0.0208 0.0030 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0059 0.0010 0.0000 0.0000 0.0000 0.0000 0.0180 -0.0037 -0.0064 0.0041 ( 49.33%) 0.7023* C 3 s( 38.65%)p 1.58( 61.16%)d 0.00( 0.19%) 0.0001 0.6216 -0.0095 0.0010 0.0019 0.7708 -0.0654 -0.0050 0.0025 -0.1146 0.0060 0.0024 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0322 0.0022 -0.0272 0.0028 6. (1.98882) BD ( 2) C 2 - C 3 ( 32.05%) 0.5661* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 0.9980 0.0528 0.0206 0.0066 0.0000 0.0000 -0.0286 -0.0021 0.0017 -0.0027 0.0000 0.0000 0.0000 0.0000 ( 67.95%) 0.8243* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.9965 0.0809 0.0040 0.0006 0.0000 0.0000 0.0148 0.0019 -0.0121 0.0050 0.0000 0.0000 0.0000 0.0000 7. (1.99478) BD ( 1) C 2 - O 6 ( 35.40%) 0.5950* C 2 s( 30.86%)p 2.24( 69.05%)d 0.00( 0.09%) -0.0000 0.5545 -0.0331 -0.0002 -0.0023 0.5826 -0.0407 -0.0035 0.0005 0.5891 -0.0489 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0137 0.0048 ( 64.60%) 0.8037* O 6 s( 39.26%)p 1.54( 60.31%)d 0.01( 0.42%) 0.0000 0.6265 0.0077 -0.0056 -0.0001 -0.5664 0.0209 -0.0038 0.0016 -0.5305 0.0203 -0.0034 0.0017 0.0000 0.0000 0.0000 0.0000 0.0571 0.0034 0.0000 0.0000 0.0000 0.0000 0.0022 0.0002 -0.0310 -0.0022 8. (1.98500) BD ( 1) C 3 - H 4 ( 57.69%) 0.7595* C 3 s( 30.50%)p 2.28( 69.42%)d 0.00( 0.08%) 0.0004 -0.5523 -0.0026 0.0023 0.0009 0.5365 -0.0410 0.0065 -0.0005 0.6355 -0.0262 -0.0082 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0082 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0009 0.0155 0.0013 ( 42.31%) 0.6505* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0018 -0.0002 -0.0111 -0.0152 0.0000 9. (1.98485) BD ( 1) C 3 - H 5 ( 58.49%) 0.7648* C 3 s( 30.73%)p 2.25( 69.20%)d 0.00( 0.07%) 0.0003 -0.5543 -0.0033 -0.0006 0.0009 0.3313 -0.0253 0.0041 0.0001 -0.7618 0.0359 0.0027 0.0020 0.0000 0.0000 0.0000 0.0000 0.0107 0.0064 0.0000 0.0000 0.0000 0.0000 0.0167 0.0056 0.0142 0.0017 ( 41.51%) 0.6443* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0021 -0.0001 -0.0043 0.0195 0.0000 10. (1.99929) CR ( 1) C 1 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 -0.0004 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 11. (1.99917) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -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 -0.0000 0.0000 0.0000 -0.0000 12. (1.99914) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0004 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 13. (1.99978) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 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 14. (1.97530) LP ( 1) O 6 s( 60.68%)p 0.65( 39.26%)d 0.00( 0.07%) -0.0004 0.7789 -0.0040 0.0029 0.0000 0.4668 -0.0046 0.0024 0.0030 0.4178 -0.0060 0.0024 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0001 0.0139 0.0003 15. (1.89406) LP ( 2) O 6 s( 0.01%)p99.99( 99.77%)d15.79( 0.21%) 0.0000 0.0111 -0.0031 -0.0018 0.0000 -0.6762 -0.0148 0.0003 0.0009 0.7349 0.0150 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0462 -0.0027 0.0009 -0.0000 16. (1.63698) LP ( 3) O 6 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 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 0.9987 -0.0006 -0.0064 -0.0010 0.0000 0.0000 -0.0335 0.0001 -0.0388 0.0014 0.0000 0.0000 0.0000 0.0000 17. (0.00451) RY*( 1) C 1 s( 17.71%)p 4.11( 72.72%)d 0.54( 9.56%) -0.0000 0.0021 0.4178 -0.0503 0.0057 0.0053 0.4735 0.0764 -0.0888 0.0029 -0.6534 -0.2392 -0.0714 -0.0000 0.0000 -0.0000 -0.0000 0.1774 -0.0767 0.0000 0.0000 0.0000 0.0000 -0.2213 0.0887 -0.0048 -0.0371 18. (0.00233) RY*( 2) C 1 s( 0.29%)p99.99( 86.74%)d44.31( 12.96%) -0.0000 0.0003 0.0512 0.0105 0.0138 0.0093 -0.8031 0.1909 0.0180 0.0045 -0.4231 0.0442 0.0688 0.0000 -0.0000 0.0000 0.0000 0.3222 -0.0714 -0.0000 -0.0000 -0.0000 -0.0000 -0.1295 -0.0558 0.0152 0.0250 19. (0.00222) RY*( 3) C 1 s( 0.00%)p 1.00( 28.85%)d 2.47( 71.15%) -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 -0.0043 0.4948 -0.1329 0.1613 0.0000 -0.0000 0.6046 -0.3084 -0.4928 0.0892 -0.0000 0.0000 0.0000 0.0000 20. (0.00067) RY*( 4) C 1 s( 21.60%)p 2.65( 57.17%)d 0.98( 21.23%) 0.0000 -0.0115 -0.0840 0.4565 0.0192 0.0061 0.0563 0.4175 -0.2013 0.0088 0.3835 -0.4543 0.0136 0.0000 0.0000 0.0000 0.0000 0.3936 -0.1203 -0.0000 -0.0000 -0.0000 -0.0000 -0.1570 0.1277 0.0419 0.0142 21. (0.00015) RY*( 5) C 1 s( 26.28%)p 2.12( 55.78%)d 0.68( 17.94%) -0.0000 -0.0026 0.5122 -0.0168 -0.0123 0.0065 -0.1615 -0.5330 0.1315 0.0078 0.3503 -0.0092 -0.3278 0.0000 -0.0000 0.0000 0.0000 0.2603 -0.1871 -0.0000 -0.0000 -0.0000 -0.0000 -0.2018 0.1601 -0.0767 0.0661 22. (0.00010) RY*( 6) C 1 s( 0.00%)p 1.00( 6.10%)d15.41( 93.90%) 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 0.0320 0.1642 -0.0647 -0.1697 0.0000 -0.0000 0.3476 -0.1801 0.7508 0.4712 0.0000 -0.0000 0.0000 -0.0000 23. (0.00007) RY*( 7) C 1 s( 18.14%)p 1.52( 27.53%)d 3.00( 54.33%) 24. (0.00005) RY*( 8) C 1 s( 26.20%)p 1.93( 50.45%)d 0.89( 23.35%) 25. (0.00000) RY*( 9) C 1 s( 31.80%)p 1.96( 62.46%)d 0.18( 5.74%) 26. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 60.19%)d 0.66( 39.81%) 27. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 28. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 95.48%)d 0.05( 4.52%) 29. (0.00000) RY*(13) C 1 s( 11.11%)p 1.47( 16.34%)d 6.53( 72.55%) 30. (0.00000) RY*(14) C 1 s( 1.20%)p 1.77( 2.12%)d80.78( 96.68%) 31. (0.00000) RY*(15) C 1 s( 5.30%)p16.74( 88.73%)d 1.13( 5.97%) 32. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 5.86%)d16.05( 94.14%) 33. (0.00000) RY*(17) C 1 s( 99.58%)p 0.00( 0.28%)d 0.00( 0.13%) 34. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 3.68%)d26.15( 96.32%) 35. (0.00001) RY*(19) C 1 s( 10.44%)p 6.73( 70.25%)d 1.85( 19.31%) 36. (0.00000) RY*(20) C 1 s( 1.31%)p 2.13( 2.79%)d73.36( 95.90%) 37. (0.00000) RY*(21) C 1 s( 28.45%)p 0.20( 5.82%)d 2.31( 65.73%) 38. (0.00000) RY*(22) C 1 s( 0.60%)p 1.74( 1.04%)d99.99( 98.36%) 39. (0.01558) RY*( 1) C 2 s( 7.71%)p11.89( 91.72%)d 0.07( 0.57%) 0.0000 0.0433 0.2734 0.0158 -0.0159 0.0365 0.7316 -0.0772 -0.0220 0.0354 0.6023 -0.0974 -0.0265 0.0000 0.0000 0.0000 0.0000 0.0592 0.0298 0.0000 0.0000 0.0000 0.0000 0.0322 -0.0100 -0.0059 -0.0111 40. (0.00782) RY*( 2) C 2 s( 2.24%)p39.67( 88.91%)d 3.95( 8.85%) -0.0000 0.0128 0.1489 0.0040 -0.0071 -0.0164 -0.5895 -0.1346 0.0158 0.0287 0.6823 0.2370 -0.0216 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.2943 0.0393 -0.0130 -0.0083 41. (0.00241) RY*( 3) C 2 s( 0.00%)p 1.00( 21.81%)d 3.59( 78.19%) 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 0.0494 -0.4486 -0.0893 0.0800 0.0000 0.0000 0.8524 0.0636 0.2217 0.0458 0.0000 0.0000 0.0000 0.0000 42. (0.00207) RY*( 4) C 2 s( 0.45%)p99.99( 60.94%)d86.42( 38.61%) -0.0000 -0.0064 0.0546 -0.0348 0.0152 -0.0048 0.2838 -0.3729 -0.0100 0.0186 -0.2877 0.5517 -0.0471 0.0000 0.0000 0.0000 0.0000 -0.1449 0.0766 0.0000 0.0000 0.0000 0.0000 -0.5984 -0.0316 0.0073 -0.0120 43. (0.00149) RY*( 5) C 2 s( 0.00%)p 1.00( 68.16%)d 0.47( 31.84%) 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 -0.0344 0.7824 -0.0930 0.2442 0.0000 0.0000 0.2454 0.0197 0.4847 0.1513 0.0000 0.0000 0.0000 0.0000 44. (0.00101) RY*( 6) C 2 s( 41.75%)p 0.58( 24.28%)d 0.81( 33.97%) 0.0000 -0.0052 0.6429 -0.0647 0.0060 0.0222 -0.0661 0.3436 -0.1631 0.0333 -0.1074 0.2367 -0.1568 0.0000 0.0000 0.0000 0.0000 -0.5222 0.0790 0.0000 0.0000 0.0000 0.0000 0.2365 0.0673 0.0082 -0.0170 45. (0.00033) RY*( 7) C 2 s( 39.46%)p 0.98( 38.54%)d 0.56( 22.00%) 0.0000 -0.0103 0.6230 -0.0733 -0.0309 -0.0054 -0.1013 -0.2420 0.4821 -0.0017 -0.2376 -0.1624 0.0359 0.0000 0.0000 0.0000 0.0000 0.4521 -0.0063 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0997 -0.0508 0.0557 46. (0.00023) RY*( 8) C 2 s( 46.33%)p 0.56( 25.80%)d 0.60( 27.87%) 0.0000 -0.0011 -0.0780 0.6755 0.0312 0.0042 -0.0053 -0.2398 0.1183 -0.0063 0.0053 0.3508 -0.2516 0.0000 0.0000 0.0000 0.0000 0.1058 0.1632 0.0000 0.0000 0.0000 0.0000 0.4300 0.1654 0.1390 -0.0962 47. (0.00007) RY*( 9) C 2 s( 31.76%)p 0.80( 25.40%)d 1.35( 42.84%) 48. (0.00003) RY*(10) C 2 s( 6.43%)p 8.23( 52.92%)d 6.32( 40.64%) 49. (0.00001) RY*(11) C 2 s( 3.72%)p24.44( 90.89%)d 1.45( 5.39%) 50. (0.00000) RY*(12) C 2 s( 0.00%)p 1.00( 96.50%)d 0.04( 3.50%) 51. (0.00000) RY*(13) C 2 s( 98.25%)p 0.01( 0.51%)d 0.01( 1.24%) 52. (0.00000) RY*(14) C 2 s( 3.67%)p 0.62( 2.29%)d25.65( 94.04%) 53. (0.00001) RY*(15) C 2 s( 5.64%)p15.76( 88.94%)d 0.96( 5.41%) 54. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 55. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 14.06%)d 6.11( 85.94%) 56. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 1.10%)d89.73( 98.90%) 57. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 98.43%)d 0.02( 1.57%) 58. (0.00000) RY*(20) C 2 s( 1.50%)p 5.00( 7.51%)d60.55( 90.99%) 59. (0.00000) RY*(21) C 2 s( 10.33%)p 0.10( 1.07%)d 8.57( 88.59%) 60. (0.00000) RY*(22) C 2 s( 0.85%)p 0.42( 0.36%)d99.99( 98.80%) 61. (0.00483) RY*( 1) C 3 s( 0.00%)p 1.00( 94.83%)d 0.05( 5.17%) 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 -0.0793 0.9698 -0.0173 0.0342 0.0000 0.0000 -0.1189 -0.0247 -0.1556 0.1127 0.0000 0.0000 0.0000 0.0000 62. (0.00288) RY*( 2) C 3 s( 4.41%)p20.51( 90.35%)d 1.19( 5.25%) 0.0000 -0.0009 0.2074 -0.0273 0.0173 0.0044 0.0417 0.2202 0.0149 -0.0381 -0.8957 0.1882 0.1174 -0.0000 -0.0000 -0.0000 -0.0000 -0.0938 0.1808 -0.0000 -0.0000 -0.0000 -0.0000 0.0570 0.0774 -0.0272 0.0320 63. (0.00124) RY*( 3) C 3 s( 26.17%)p 2.14( 56.13%)d 0.68( 17.70%) -0.0000 0.0007 0.4969 0.1214 0.0080 0.0550 0.6831 -0.0872 -0.1058 -0.0042 0.1355 -0.2172 0.0853 0.0000 0.0000 0.0000 0.0000 -0.3795 0.0453 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.0562 -0.1098 0.1202 64. (0.00058) RY*( 4) C 3 s( 12.40%)p 5.59( 69.26%)d 1.48( 18.33%) 0.0000 0.0055 -0.1326 0.3258 -0.0158 -0.0383 -0.2698 0.5026 -0.1833 -0.0080 0.0125 -0.5427 0.1936 -0.0000 -0.0000 -0.0000 -0.0000 -0.2941 0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.2728 -0.1399 0.0366 -0.0386 65. (0.00019) RY*( 5) C 3 s( 14.23%)p 3.15( 44.77%)d 2.88( 41.00%) -0.0000 0.0131 -0.2140 0.2973 -0.0891 0.0270 0.2462 -0.3874 -0.4005 -0.0070 -0.2273 -0.1134 0.1063 -0.0000 -0.0000 -0.0000 -0.0000 0.2913 0.0185 -0.0000 -0.0000 -0.0000 -0.0000 0.0362 -0.2302 0.4591 -0.2444 66. (0.00014) RY*( 6) C 3 s( 0.00%)p 1.00( 8.40%)d10.91( 91.60%) 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 0.0024 0.1510 0.2290 0.0934 0.0000 0.0000 -0.2698 0.0960 0.7708 -0.4898 0.0000 0.0000 0.0000 0.0000 67. (0.00010) RY*( 7) C 3 s( 14.35%)p 2.21( 31.69%)d 3.76( 53.96%) 68. (0.00004) RY*( 8) C 3 s( 4.75%)p11.14( 52.95%)d 8.90( 42.29%) 69. (0.00001) RY*( 9) C 3 s( 26.05%)p 1.04( 27.05%)d 1.80( 46.91%) 70. (0.00002) RY*(10) C 3 s( 13.36%)p 1.62( 21.65%)d 4.87( 64.99%) 71. (0.00000) RY*(11) C 3 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 72. (0.00000) RY*(12) C 3 s( 0.00%)p 1.00( 99.24%)d 0.01( 0.76%) 73. (0.00000) RY*(13) C 3 s( 10.51%)p 2.05( 21.50%)d 6.47( 67.99%) 74. (0.00000) RY*(14) C 3 s( 3.80%)p21.72( 82.50%)d 3.61( 13.70%) 75. (0.00000) RY*(15) C 3 s( 0.00%)p 1.00( 3.12%)d31.00( 96.88%) 76. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 77. (0.00000) RY*(17) C 3 s( 97.31%)p 0.02( 1.70%)d 0.01( 0.98%) 78. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 79. (0.00000) RY*(19) C 3 s( 28.52%)p 2.21( 63.02%)d 0.30( 8.46%) 80. (0.00000) RY*(20) C 3 s( 4.86%)p 2.81( 13.67%)d16.76( 81.47%) 81. (0.00000) RY*(21) C 3 s( 38.46%)p 0.54( 20.95%)d 1.06( 40.60%) 82. (0.00000) RY*(22) C 3 s( 0.94%)p 3.21( 3.03%)d99.99( 96.02%) 83. (0.00099) RY*( 1) H 4 s( 99.95%)p 0.00( 0.05%) -0.0021 0.9998 -0.0002 -0.0027 0.0214 0.0000 84. (0.00026) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 85. (0.00013) RY*( 3) H 4 s( 88.28%)p 0.13( 11.72%) 0.0034 0.0074 0.9395 0.1141 -0.3228 0.0000 86. (0.00006) RY*( 4) H 4 s( 5.84%)p16.12( 94.16%) 87. (0.00004) RY*( 5) H 4 s( 5.96%)p15.77( 94.04%) 88. (0.00174) RY*( 1) H 5 s( 99.42%)p 0.01( 0.58%) -0.0020 0.9971 0.0011 0.0736 0.0185 0.0000 89. (0.00038) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00014) RY*( 3) H 5 s( 88.64%)p 0.13( 11.36%) 0.0046 -0.0202 0.9413 0.1898 0.2784 0.0000 91. (0.00005) RY*( 4) H 5 s( 8.48%)p10.79( 91.52%) 92. (0.00003) RY*( 5) H 5 s( 3.49%)p27.69( 96.51%) 93. (0.00544) RY*( 1) O 6 s( 0.78%)p99.99( 97.97%)d 1.61( 1.25%) -0.0000 -0.0004 0.0872 0.0126 -0.0002 -0.0125 0.6525 0.0417 -0.0024 0.0126 -0.7421 -0.0327 0.0120 -0.0000 -0.0000 -0.0000 -0.0000 0.0126 -0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0789 0.0776 0.0077 -0.0011 94. (0.00342) RY*( 2) O 6 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 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 0.0016 0.9868 0.0133 0.0049 0.0000 0.0000 0.1006 0.0600 -0.0583 0.0947 0.0000 0.0000 0.0000 0.0000 95. (0.00043) RY*( 3) O 6 s( 20.32%)p 3.80( 77.13%)d 0.13( 2.55%) 0.0000 0.0110 0.4443 0.0741 0.0144 -0.0135 -0.6363 0.2058 -0.0460 -0.0211 -0.4988 0.2594 -0.0724 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 0.0461 -0.0000 -0.0000 -0.0000 -0.0000 0.1163 -0.0410 0.0822 -0.0289 96. (0.00029) RY*( 4) O 6 s( 55.11%)p 0.51( 28.25%)d 0.30( 16.65%) -0.0000 -0.0127 0.7046 0.2333 -0.0065 0.0333 0.3214 -0.0080 0.0558 0.0147 0.3876 0.1563 -0.0016 0.0000 0.0000 0.0000 0.0000 0.2673 0.0191 0.0000 0.0000 0.0000 0.0000 0.2935 -0.0904 -0.0102 -0.0166 97. (0.00019) RY*( 5) O 6 s( 14.42%)p 1.38( 19.89%)d 4.56( 65.69%) -0.0000 -0.0006 0.3797 -0.0010 -0.0032 -0.0237 0.0415 0.3230 -0.0048 0.0285 0.0602 -0.2854 0.0799 -0.0000 -0.0000 -0.0000 -0.0000 -0.0321 0.0326 -0.0000 -0.0000 -0.0000 -0.0000 -0.7625 0.2704 -0.0163 -0.0035 98. (0.00004) RY*( 6) O 6 s( 0.00%)p 1.00( 25.77%)d 2.88( 74.23%) 99. (0.00004) RY*( 7) O 6 s( 7.17%)p 3.23( 23.11%)d 9.73( 69.72%) 100. (0.00004) RY*( 8) O 6 s( 24.73%)p 1.50( 37.01%)d 1.55( 38.26%) 101. (0.00000) RY*( 9) O 6 s( 0.93%)p99.99( 93.68%)d 5.80( 5.39%) 102. (0.00000) RY*(10) O 6 s( 53.51%)p 0.03( 1.61%)d 0.84( 44.89%) 103. (0.00000) RY*(11) O 6 s( 0.00%)p 1.00( 68.30%)d 0.46( 31.70%) 104. (0.00000) RY*(12) O 6 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 105. (0.00001) RY*(13) O 6 s( 6.32%)p11.86( 74.93%)d 2.97( 18.75%) 106. (0.00000) RY*(14) O 6 s( 0.39%)p 1.27( 0.49%)d99.99( 99.12%) 107. (0.00000) RY*(15) O 6 s( 6.11%)p12.56( 76.82%)d 2.79( 17.07%) 108. (0.00000) RY*(16) O 6 s( 0.00%)p 1.00( 1.44%)d68.62( 98.56%) 109. (0.00000) RY*(17) O 6 s( 0.00%)p 1.00( 7.09%)d13.10( 92.91%) 110. (0.00000) RY*(18) O 6 s( 0.00%)p 1.00( 1.08%)d91.75( 98.92%) 111. (0.00000) RY*(19) O 6 s( 99.91%)p 0.00( 0.06%)d 0.00( 0.03%) 112. (0.00000) RY*(20) O 6 s( 0.14%)p18.76( 2.56%)d99.99( 97.31%) 113. (0.00000) RY*(21) O 6 s( 10.16%)p 6.59( 66.91%)d 2.26( 22.94%) 114. (0.00000) RY*(22) O 6 s( 0.07%)p 3.78( 0.25%)d99.99( 99.68%) 115. (0.00262) RY*( 1) H 7 s( 99.77%)p 0.00( 0.23%) -0.0019 0.9988 -0.0005 -0.0480 0.0045 0.0000 116. (0.00013) RY*( 2) H 7 s( 57.08%)p 0.75( 42.92%) 0.0048 0.0073 0.7555 0.2036 0.6227 0.0000 117. (0.00010) RY*( 3) H 7 s( 26.92%)p 2.71( 73.08%) 118. (0.00010) RY*( 4) H 7 s( 0.00%)p 1.00(100.00%) 119. (0.00003) RY*( 5) H 7 s( 16.26%)p 5.15( 83.74%) 120. (0.00164) RY*( 1) H 8 s( 97.75%)p 0.02( 2.25%) -0.0031 0.9887 0.0012 -0.0302 0.1324 -0.0638 121. (0.00014) RY*( 2) H 8 s( 33.27%)p 2.01( 66.73%) -0.0008 -0.0999 0.5681 -0.3158 0.7392 0.1454 122. (0.00010) RY*( 3) H 8 s( 16.25%)p 5.16( 83.75%) 123. (0.00010) RY*( 4) H 8 s( 51.65%)p 0.94( 48.35%) 0.0020 0.0568 0.7164 -0.2506 -0.6028 -0.2394 124. (0.00004) RY*( 5) H 8 s( 1.11%)p88.86( 98.89%) 125. (0.00164) RY*( 1) H 9 s( 97.75%)p 0.02( 2.25%) -0.0031 0.9887 0.0012 -0.0302 0.1324 0.0638 126. (0.00014) RY*( 2) H 9 s( 33.27%)p 2.01( 66.73%) -0.0008 -0.0999 0.5681 -0.3158 0.7392 -0.1454 127. (0.00010) RY*( 3) H 9 s( 16.25%)p 5.16( 83.75%) 128. (0.00010) RY*( 4) H 9 s( 51.65%)p 0.94( 48.35%) 0.0020 0.0568 0.7164 -0.2506 -0.6028 0.2394 129. (0.00004) RY*( 5) H 9 s( 1.11%)p88.86( 98.89%) 130. (0.07101) BD*( 1) C 1 - C 2 ( 46.14%) 0.6793* C 1 s( 29.94%)p 2.34( 69.96%)d 0.00( 0.10%) -0.0003 -0.5471 0.0074 0.0070 -0.0007 0.2756 0.0036 -0.0063 -0.0021 -0.7896 -0.0034 0.0091 0.0019 -0.0000 0.0000 0.0000 0.0000 0.0172 0.0002 0.0000 0.0000 0.0000 0.0000 0.0225 -0.0001 0.0157 0.0002 ( 53.86%) -0.7339* C 2 s( 28.66%)p 2.49( 71.30%)d 0.00( 0.04%) -0.0000 -0.5349 -0.0231 0.0008 -0.0013 -0.2925 0.0127 -0.0001 0.0037 0.7917 -0.0007 -0.0204 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.0116 -0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0158 -0.0008 0.0064 -0.0009 131. (0.00447) BD*( 1) C 1 - H 7 ( 40.43%) 0.6358* C 1 s( 23.59%)p 3.24( 76.33%)d 0.00( 0.08%) 0.0000 -0.4856 -0.0026 -0.0042 0.0002 -0.8731 -0.0010 -0.0033 -0.0001 0.0315 -0.0040 0.0052 0.0016 -0.0000 0.0000 0.0000 0.0000 0.0064 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.0238 -0.0074 0.0117 0.0053 ( 59.57%) -0.7718* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0012 -0.0001 0.0161 0.0026 -0.0000 132. (0.00779) BD*( 1) C 1 - H 8 ( 41.10%) 0.6411* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) 0.0001 -0.4819 -0.0052 -0.0017 0.0002 0.2833 0.0025 -0.0026 -0.0003 0.4325 -0.0051 0.0056 0.0004 -0.7066 0.0030 0.0004 -0.0015 -0.0102 -0.0013 0.0120 0.0039 0.0217 0.0045 0.0051 -0.0005 -0.0133 -0.0040 ( 58.90%) -0.7675* H 8 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 0.0001 -0.0053 -0.0061 0.0125 133. (0.00779) BD*( 1) C 1 - H 9 ( 41.10%) 0.6411* C 1 s( 23.23%)p 3.30( 76.68%)d 0.00( 0.10%) 0.0001 -0.4819 -0.0052 -0.0017 0.0002 0.2833 0.0025 -0.0026 -0.0003 0.4325 -0.0051 0.0056 0.0004 0.7066 -0.0030 -0.0004 0.0015 -0.0102 -0.0013 -0.0120 -0.0039 -0.0217 -0.0045 0.0051 -0.0005 -0.0133 -0.0040 ( 58.90%) -0.7675* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0017 0.0001 -0.0053 -0.0061 -0.0125 134. (0.03815) BD*( 1) C 2 - C 3 ( 49.33%) 0.7023* C 2 s( 40.39%)p 1.47( 59.57%)d 0.00( 0.04%) -0.0001 -0.6355 -0.0046 -0.0005 -0.0001 0.7568 -0.0093 -0.0085 -0.0021 -0.1495 0.0208 -0.0030 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0059 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0180 0.0037 0.0064 -0.0041 ( 50.67%) -0.7119* C 3 s( 38.65%)p 1.58( 61.16%)d 0.00( 0.19%) -0.0001 -0.6216 0.0095 -0.0010 -0.0019 -0.7708 0.0654 0.0050 -0.0025 0.1146 -0.0060 -0.0024 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0322 -0.0022 0.0272 -0.0028 135. (0.36680) BD*( 2) C 2 - C 3 ( 67.95%) 0.8243* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 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 0.9980 0.0528 0.0206 0.0066 0.0000 0.0000 -0.0286 -0.0021 0.0017 -0.0027 0.0000 0.0000 0.0000 0.0000 ( 32.05%) -0.5661* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 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 0.9965 0.0809 0.0040 0.0006 0.0000 0.0000 0.0148 0.0019 -0.0121 0.0050 0.0000 0.0000 0.0000 0.0000 136. (0.01855) BD*( 1) C 2 - O 6 ( 64.60%) 0.8037* C 2 s( 30.86%)p 2.24( 69.05%)d 0.00( 0.09%) -0.0000 0.5545 -0.0331 -0.0002 -0.0023 0.5826 -0.0407 -0.0035 0.0005 0.5891 -0.0489 -0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 0.0264 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0005 -0.0001 -0.0137 0.0048 ( 35.40%) -0.5950* O 6 s( 39.26%)p 1.54( 60.31%)d 0.01( 0.42%) 0.0000 0.6265 0.0077 -0.0056 -0.0001 -0.5664 0.0209 -0.0038 0.0016 -0.5305 0.0203 -0.0034 0.0017 0.0000 0.0000 0.0000 0.0000 0.0571 0.0034 0.0000 0.0000 0.0000 0.0000 0.0022 0.0002 -0.0310 -0.0022 137. (0.00753) BD*( 1) C 3 - H 4 ( 42.31%) 0.6505* C 3 s( 30.50%)p 2.28( 69.42%)d 0.00( 0.08%) -0.0004 0.5523 0.0026 -0.0023 -0.0009 -0.5365 0.0410 -0.0065 0.0005 -0.6355 0.0262 0.0082 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0190 0.0082 -0.0000 -0.0000 -0.0000 -0.0000 -0.0112 0.0009 -0.0155 -0.0013 ( 57.69%) -0.7595* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0018 0.0002 0.0111 0.0152 -0.0000 138. (0.00762) BD*( 1) C 3 - H 5 ( 41.51%) 0.6443* C 3 s( 30.73%)p 2.25( 69.20%)d 0.00( 0.07%) -0.0003 0.5543 0.0033 0.0006 -0.0009 -0.3313 0.0253 -0.0041 -0.0001 0.7618 -0.0359 -0.0027 -0.0020 -0.0000 -0.0000 -0.0000 -0.0000 -0.0107 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0167 -0.0056 -0.0142 -0.0017 ( 58.49%) -0.7648* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0021 0.0001 0.0043 -0.0195 -0.0000 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 90.0 108.1 -- -- -- 90.0 289.8 1.7 2. BD ( 1) C 1 - H 7 90.0 359.6 90.0 357.8 1.8 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 171.7 90.0 170.0 1.7 -- -- -- 6. BD ( 2) C 2 - C 3 90.0 171.7 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 5 90.0 112.1 90.0 113.3 1.2 -- -- -- 14. LP ( 1) O 6 -- -- 90.0 41.7 -- -- -- -- 15. LP ( 2) O 6 -- -- 90.0 132.6 -- -- -- -- 16. LP ( 3) O 6 -- -- 0.0 0.0 -- -- -- -- 135. BD*( 2) C 2 - C 3 90.0 171.7 0.0 0.0 90.0 0.0 0.0 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 / 40. RY*( 2) C 2 0.50 1.83 0.027 1. BD ( 1) C 1 - C 2 / 62. RY*( 2) C 3 1.42 1.45 0.041 1. BD ( 1) C 1 - C 2 / 93. RY*( 1) O 6 1.45 1.10 0.036 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 2 - C 3 0.95 1.18 0.030 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 3 - H 5 3.13 1.05 0.051 2. BD ( 1) C 1 - H 7 / 39. RY*( 1) C 2 0.69 1.41 0.028 2. BD ( 1) C 1 - H 7 /134. BD*( 1) C 2 - C 3 3.14 1.11 0.053 2. BD ( 1) C 1 - H 7 /136. BD*( 1) C 2 - O 6 0.76 1.09 0.026 3. BD ( 1) C 1 - H 8 / 40. RY*( 2) C 2 0.54 1.76 0.028 3. BD ( 1) C 1 - H 8 /135. BD*( 2) C 2 - C 3 2.44 0.56 0.036 3. BD ( 1) C 1 - H 8 /136. BD*( 1) C 2 - O 6 1.48 1.09 0.036 4. BD ( 1) C 1 - H 9 / 40. RY*( 2) C 2 0.54 1.76 0.028 4. BD ( 1) C 1 - H 9 /135. BD*( 2) C 2 - C 3 2.44 0.56 0.036 4. BD ( 1) C 1 - H 9 /136. BD*( 1) C 2 - O 6 1.48 1.09 0.036 5. BD ( 1) C 2 - C 3 / 17. RY*( 1) C 1 0.54 1.11 0.022 5. BD ( 1) C 2 - C 3 / 18. RY*( 2) C 1 0.86 1.27 0.029 5. BD ( 1) C 2 - C 3 / 93. RY*( 1) O 6 0.84 1.20 0.028 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - C 2 0.92 1.05 0.028 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 1 - H 7 0.84 1.07 0.027 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 2 - O 6 1.69 1.26 0.041 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 3 - H 4 0.84 1.13 0.027 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - H 5 0.83 1.14 0.028 6. BD ( 2) C 2 - C 3 / 19. RY*( 3) C 1 1.01 0.87 0.026 6. BD ( 2) C 2 - C 3 / 94. RY*( 2) O 6 1.43 0.70 0.028 6. BD ( 2) C 2 - C 3 /132. BD*( 1) C 1 - H 8 1.34 0.60 0.025 6. BD ( 2) C 2 - C 3 /133. BD*( 1) C 1 - H 9 1.34 0.60 0.025 6. BD ( 2) C 2 - C 3 /135. BD*( 2) C 2 - C 3 3.23 0.28 0.029 7. BD ( 1) C 2 - O 6 / 39. RY*( 1) C 2 1.32 1.85 0.044 7. BD ( 1) C 2 - O 6 /134. BD*( 1) C 2 - C 3 2.51 1.54 0.056 7. BD ( 1) C 2 - O 6 /137. BD*( 1) C 3 - H 4 1.20 1.40 0.037 8. BD ( 1) C 3 - H 4 / 40. RY*( 2) C 2 1.88 1.73 0.051 8. BD ( 1) C 3 - H 4 / 42. RY*( 4) C 2 1.03 2.19 0.043 8. BD ( 1) C 3 - H 4 /134. BD*( 1) C 2 - C 3 0.60 1.09 0.023 8. BD ( 1) C 3 - H 4 /136. BD*( 1) C 2 - O 6 6.87 1.07 0.077 9. BD ( 1) C 3 - H 5 / 39. RY*( 1) C 2 1.54 1.39 0.041 9. BD ( 1) C 3 - H 5 / 44. RY*( 6) C 2 0.58 2.17 0.032 9. BD ( 1) C 3 - H 5 /130. BD*( 1) C 1 - C 2 5.56 0.85 0.062 9. BD ( 1) C 3 - H 5 /134. BD*( 1) C 2 - C 3 1.04 1.08 0.030 10. CR ( 1) C 1 / 40. RY*( 2) C 2 0.97 11.28 0.094 11. CR ( 1) C 2 / 63. RY*( 3) C 3 0.70 10.82 0.078 11. CR ( 1) C 2 / 64. RY*( 4) C 3 0.64 10.80 0.074 11. CR ( 1) C 2 /134. BD*( 1) C 2 - C 3 0.94 10.67 0.090 12. CR ( 1) C 3 / 39. RY*( 1) C 2 0.92 10.88 0.089 12. CR ( 1) C 3 / 40. RY*( 2) C 2 1.78 11.22 0.126 12. CR ( 1) C 3 / 42. RY*( 4) C 2 0.51 11.68 0.069 12. CR ( 1) C 3 / 88. RY*( 1) H 5 0.53 10.80 0.068 12. CR ( 1) C 3 /130. BD*( 1) C 1 - C 2 0.83 10.35 0.084 12. CR ( 1) C 3 /136. BD*( 1) C 2 - O 6 1.18 10.56 0.100 13. CR ( 1) O 6 / 39. RY*( 1) C 2 5.66 19.70 0.299 13. CR ( 1) O 6 /134. BD*( 1) C 2 - C 3 1.11 19.39 0.132 14. LP ( 1) O 6 / 39. RY*( 1) C 2 15.32 1.55 0.138 14. LP ( 1) O 6 / 49. RY*( 11) C 2 0.85 2.30 0.040 14. LP ( 1) O 6 / 53. RY*( 15) C 2 0.62 3.42 0.041 14. LP ( 1) O 6 /130. BD*( 1) C 1 - C 2 1.73 1.01 0.038 14. LP ( 1) O 6 /134. BD*( 1) C 2 - C 3 4.13 1.24 0.064 15. LP ( 2) O 6 / 40. RY*( 2) C 2 1.15 1.45 0.037 15. LP ( 2) O 6 / 42. RY*( 4) C 2 0.93 1.91 0.039 15. LP ( 2) O 6 / 58. RY*( 20) C 2 0.60 3.21 0.040 15. LP ( 2) O 6 / 64. RY*( 4) C 3 0.51 0.93 0.020 15. LP ( 2) O 6 /130. BD*( 1) C 1 - C 2 20.42 0.58 0.098 15. LP ( 2) O 6 /134. BD*( 1) C 2 - C 3 13.11 0.80 0.093 16. LP ( 3) O 6 / 41. RY*( 3) C 2 1.83 2.66 0.069 16. LP ( 3) O 6 / 94. RY*( 2) O 6 0.66 0.67 0.021 16. LP ( 3) O 6 /135. BD*( 2) C 2 - C 3 94.57 0.25 0.137 135. BD*( 2) C 2 - C 3 / 41. RY*( 3) C 2 0.55 2.41 0.075 135. BD*( 2) C 2 - C 3 / 43. RY*( 5) C 2 0.73 1.07 0.058 135. BD*( 2) C 2 - C 3 / 61. RY*( 1) C 3 4.73 0.23 0.068 135. BD*( 2) C 2 - C 3 / 71. RY*( 11) C 3 0.59 0.49 0.035 135. BD*( 2) C 2 - C 3 / 94. RY*( 2) O 6 1.61 0.42 0.054 135. BD*( 2) C 2 - C 3 /132. BD*( 1) C 1 - H 8 1.95 0.33 0.052 135. BD*( 2) C 2 - C 3 /133. BD*( 1) C 1 - H 9 1.95 0.33 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H5O) 1. BD ( 1) C 1 - C 2 1.98658 -0.39645 138(v),93(v),62(v),134(g) 40(g) 2. BD ( 1) C 1 - H 7 1.99182 -0.32320 134(v),136(v),39(v) 3. BD ( 1) C 1 - H 8 1.98633 -0.32844 135(v),136(v),40(v) 4. BD ( 1) C 1 - H 9 1.98633 -0.32844 135(v),136(v),40(v) 5. BD ( 1) C 2 - C 3 1.99011 -0.49354 136(g),130(g),18(v),131(v) 93(v),137(g),138(g),17(v) 6. BD ( 2) C 2 - C 3 1.98882 -0.04286 135(g),94(v),132(v),133(v) 19(v) 7. BD ( 1) C 2 - O 6 1.99478 -0.75788 134(g),39(g),137(v) 8. BD ( 1) C 3 - H 4 1.98500 -0.30487 136(v),40(v),42(v),134(g) 9. BD ( 1) C 3 - H 5 1.98485 -0.29864 130(v),39(v),134(g),44(v) 10. CR ( 1) C 1 1.99929 -9.84714 40(v) 11. CR ( 1) C 2 1.99917 -9.88812 134(g),63(v),64(v) 12. CR ( 1) C 3 1.99914 -9.79328 40(v),136(v),39(v),130(v) 88(v),42(v) 13. CR ( 1) O 6 1.99978 -18.61004 39(v),134(v) 14. LP ( 1) O 6 1.97530 -0.45812 39(v),134(v),130(v),49(v) 53(v) 15. LP ( 2) O 6 1.89406 -0.02107 130(v),134(v),40(v),42(v) 58(v),64(r) 16. LP ( 3) O 6 1.63698 -0.01608 135(v),41(v),94(g) 17. RY*( 1) C 1 0.00451 0.61515 18. RY*( 2) C 1 0.00233 0.77396 19. RY*( 3) C 1 0.00222 0.82338 20. RY*( 4) C 1 0.00067 1.02084 21. RY*( 5) C 1 0.00015 1.24234 22. RY*( 6) C 1 0.00010 2.54851 23. RY*( 7) C 1 0.00007 1.20157 24. RY*( 8) C 1 0.00005 1.78687 25. RY*( 9) C 1 0.00000 2.22882 26. RY*( 10) C 1 0.00000 1.09249 27. RY*( 11) C 1 0.00000 0.34469 28. RY*( 12) C 1 0.00000 3.30913 29. RY*( 13) C 1 0.00000 1.77919 30. RY*( 14) C 1 0.00000 3.41863 31. RY*( 15) C 1 0.00000 3.06601 32. RY*( 16) C 1 0.00000 3.45060 33. RY*( 17) C 1 0.00000 23.30581 34. RY*( 18) C 1 0.00000 2.27371 35. RY*( 19) C 1 0.00001 0.83114 36. RY*( 20) C 1 0.00000 3.52697 37. RY*( 21) C 1 0.00000 1.31817 38. RY*( 22) C 1 0.00000 3.50605 39. RY*( 1) C 2 0.01558 1.08846 40. RY*( 2) C 2 0.00782 1.42923 41. RY*( 3) C 2 0.00241 2.64761 42. RY*( 4) C 2 0.00207 1.88580 43. RY*( 5) C 2 0.00149 1.30776 44. RY*( 6) C 2 0.00101 1.86826 45. RY*( 7) C 2 0.00033 2.23307 46. RY*( 8) C 2 0.00023 3.01862 47. RY*( 9) C 2 0.00007 2.84666 48. RY*( 10) C 2 0.00003 3.17931 49. RY*( 11) C 2 0.00001 1.83781 50. RY*( 12) C 2 0.00000 2.89529 51. RY*( 13) C 2 0.00000 19.31121 52. RY*( 14) C 2 0.00000 2.91922 53. RY*( 15) C 2 0.00001 2.95826 54. RY*( 16) C 2 0.00000 2.44730 55. RY*( 17) C 2 0.00000 2.76352 56. RY*( 18) C 2 0.00000 2.40754 57. RY*( 19) C 2 0.00000 0.62066 58. RY*( 20) C 2 0.00000 3.18572 59. RY*( 21) C 2 0.00000 3.07037 60. RY*( 22) C 2 0.00000 2.43012 61. RY*( 1) C 3 0.00483 0.45921 62. RY*( 2) C 3 0.00288 1.05268 63. RY*( 3) C 3 0.00124 0.93008 64. RY*( 4) C 3 0.00058 0.91160 65. RY*( 5) C 3 0.00019 2.02592 66. RY*( 6) C 3 0.00014 0.91476 67. RY*( 7) C 3 0.00010 1.97221 68. RY*( 8) C 3 0.00004 2.66622 69. RY*( 9) C 3 0.00001 1.90125 70. RY*( 10) C 3 0.00002 1.55912 71. RY*( 11) C 3 0.00000 0.71847 72. RY*( 12) C 3 0.00000 2.91023 73. RY*( 13) C 3 0.00000 2.40165 74. RY*( 14) C 3 0.00000 3.36382 75. RY*( 15) C 3 0.00000 1.54747 76. RY*( 16) C 3 0.00000 3.07585 77. RY*( 17) C 3 0.00000 22.76399 78. RY*( 18) C 3 0.00000 3.49840 79. RY*( 19) C 3 0.00000 1.04558 80. RY*( 20) C 3 0.00000 3.19595 81. RY*( 21) C 3 0.00000 1.63048 82. RY*( 22) C 3 0.00000 3.54652 83. RY*( 1) H 4 0.00099 0.72147 84. RY*( 2) H 4 0.00026 2.00148 85. RY*( 3) H 4 0.00013 2.43599 86. RY*( 4) H 4 0.00006 2.50696 87. RY*( 5) H 4 0.00004 2.83699 88. RY*( 1) H 5 0.00174 1.00766 89. RY*( 2) H 5 0.00038 2.01262 90. RY*( 3) H 5 0.00014 2.22348 91. RY*( 4) H 5 0.00005 2.41582 92. RY*( 5) H 5 0.00003 2.88824 93. RY*( 1) O 6 0.00544 0.70453 94. RY*( 2) O 6 0.00342 0.65389 95. RY*( 3) O 6 0.00043 0.83552 96. RY*( 4) O 6 0.00029 1.72601 97. RY*( 5) O 6 0.00019 2.53665 98. RY*( 6) O 6 0.00004 1.74773 99. RY*( 7) O 6 0.00004 2.24760 100. RY*( 8) O 6 0.00004 2.17386 101. RY*( 9) O 6 0.00000 5.23178 102. RY*( 10) O 6 0.00000 1.72017 103. RY*( 11) O 6 0.00000 1.53800 104. RY*( 12) O 6 0.00000 5.21137 105. RY*( 13) O 6 0.00001 1.72555 106. RY*( 14) O 6 0.00000 7.05682 107. RY*( 15) O 6 0.00000 4.69214 108. RY*( 16) O 6 0.00000 6.94257 109. RY*( 17) O 6 0.00000 1.76276 110. RY*( 18) O 6 0.00000 6.92647 111. RY*( 19) O 6 0.00000 49.88044 112. RY*( 20) O 6 0.00000 6.65465 113. RY*( 21) O 6 0.00000 1.61974 114. RY*( 22) O 6 0.00000 7.09617 115. RY*( 1) H 7 0.00262 0.97207 116. RY*( 2) H 7 0.00013 2.21570 117. RY*( 3) H 7 0.00010 2.44829 118. RY*( 4) H 7 0.00010 2.06668 119. RY*( 5) H 7 0.00003 2.58411 120. RY*( 1) H 8 0.00164 0.81922 121. RY*( 2) H 8 0.00014 2.07002 122. RY*( 3) H 8 0.00010 2.18254 123. RY*( 4) H 8 0.00010 2.38109 124. RY*( 5) H 8 0.00004 2.83132 125. RY*( 1) H 9 0.00164 0.81922 126. RY*( 2) H 9 0.00014 2.07002 127. RY*( 3) H 9 0.00010 2.18254 128. RY*( 4) H 9 0.00010 2.38109 129. RY*( 5) H 9 0.00004 2.83132 130. BD*( 1) C 1 - C 2 0.07101 0.55542 131. BD*( 1) C 1 - H 7 0.00447 0.57593 132. BD*( 1) C 1 - H 8 0.00779 0.55917 133. BD*( 1) C 1 - H 9 0.00779 0.55917 134. BD*( 1) C 2 - C 3 0.03815 0.78369 135. BD*( 2) C 2 - C 3 0.36680 0.23300 61(g),132(v),133(v),94(v) 43(g),71(g),41(g) 136. BD*( 1) C 2 - O 6 0.01855 0.76444 137. BD*( 1) C 3 - H 4 0.00753 0.64091 138. BD*( 1) C 3 - H 5 0.00762 0.65077 ------------------------------- Total Lewis 31.39836 ( 98.1199%) Valence non-Lewis 0.52971 ( 1.6553%) Rydberg non-Lewis 0.07194 ( 0.2248%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C3H5O1(1-)\ESSELMAN\15-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C3H5O( -1) acetone enolate\\-1,1\C\C,1,1.554561172\C,2,1.383536513,1,116.4839 838\H,3,1.085576077,2,121.2765833,1,0.,0\H,3,1.085056796,2,120.4390851 ,1,180.,0\O,2,1.271052433,1,115.8479197,3,180.,0\H,1,1.091704393,2,108 .5583505,3,180.,0\H,1,1.096112782,2,111.6255133,3,-60.16501372,0\H,1,1 .096112782,2,111.6255133,3,60.16501372,0\\Version=ES64L-G16RevC.01\Sta te=1-A'\HF=-192.6216201\RMSD=8.971e-09\Dipole=0.4262878,0.,-1.257747\Q uadrupole=-2.6889736,2.3763794,0.3125942,0.,0.5343277,0.\PG=CS [SG(C3H 3O1),X(H2)]\\@ The archive entry for this job was punched. DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 1 minutes 41.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 18:29:51 2026.